- candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 violation=0.3 Peak 2 (11.10, 11.10, 134.86 ppm): 1 diagonal assignment: * HE1 TRP 49 - HE1 TRP 49 (1.00) kept Peak 3 (8.71, 8.71, 131.46 ppm): 1 diagonal assignment: * HN ALA 20 - HN ALA 20 (1.00) kept Peak 4 (8.93, 8.93, 131.32 ppm): 1 diagonal assignment: * HN ILE 19 - HN ILE 19 (1.00) kept Peak 5 (10.20, 10.20, 129.00 ppm): 1 diagonal assignment: * HE1 TRP 27 - HE1 TRP 27 (1.00) kept Peak 6 (8.53, 8.53, 128.95 ppm): 1 diagonal assignment: * HN VAL 75 - HN VAL 75 (1.00) kept Peak 7 (9.14, 9.14, 128.89 ppm): 1 diagonal assignment: * HN VAL 108 - HN VAL 108 (1.00) kept Peak 8 (9.10, 9.10, 128.88 ppm): 1 diagonal assignment: * HN ASP- 76 - HN ASP- 76 (1.00) kept Peak 9 (7.45, 7.45, 128.80 ppm): 1 diagonal assignment: * HN ALA 124 - HN ALA 124 (1.00) kept Peak 10 (10.56, 10.56, 128.74 ppm): 1 diagonal assignment: * HE1 TRP 87 - HE1 TRP 87 (1.00) kept Peak 11 (9.38, 9.38, 128.74 ppm): 1 diagonal assignment: * HN LEU 104 - HN LEU 104 (1.00) kept Peak 12 (8.15, 8.15, 128.27 ppm): 1 diagonal assignment: * HN LEU 71 - HN LEU 71 (1.00) kept Peak 13 (9.02, 9.02, 128.16 ppm): 1 diagonal assignment: * HN VAL 41 - HN VAL 41 (1.00) kept Peak 14 (8.88, 8.88, 128.13 ppm): 1 diagonal assignment: * HN LEU 40 - HN LEU 40 (1.00) kept Peak 15 (10.11, 10.11, 128.03 ppm): 1 diagonal assignment: * HN GLU- 100 - HN GLU- 100 (1.00) kept Peak 16 (9.36, 9.36, 127.59 ppm): 1 diagonal assignment: * HN PHE 72 - HN PHE 72 (1.00) kept Peak 17 (8.62, 8.62, 127.39 ppm): 1 diagonal assignment: * HN GLN 90 - HN GLN 90 (1.00) kept Peak 18 (7.41, 7.41, 127.14 ppm): 1 diagonal assignment: * HN ALA 57 - HN ALA 57 (1.00) kept Peak 19 (8.95, 8.95, 126.35 ppm): 1 diagonal assignment: * HN VAL 42 - HN VAL 42 (1.00) kept Peak 20 (9.16, 9.16, 125.94 ppm): 1 diagonal assignment: * HN VAL 43 - HN VAL 43 (1.00) kept Peak 21 (8.74, 8.74, 125.75 ppm): 1 diagonal assignment: * HN PHE 45 - HN PHE 45 (1.00) kept Peak 22 (7.58, 7.58, 125.75 ppm): 1 diagonal assignment: * HN LYS+ 111 - HN LYS+ 111 (1.00) kept Peak 23 (9.69, 9.69, 125.68 ppm): 1 diagonal assignment: * HN LEU 98 - HN LEU 98 (1.00) kept Peak 24 (9.57, 9.57, 125.50 ppm): 1 diagonal assignment: * HN VAL 107 - HN VAL 107 (1.00) kept Peak 25 (9.87, 9.87, 125.46 ppm): 1 diagonal assignment: * HN PHE 95 - HN PHE 95 (1.00) kept Peak 26 (8.37, 8.37, 125.10 ppm): 1 diagonal assignment: * HN ALA 12 - HN ALA 12 (0.72) kept Peak 27 (7.98, 7.98, 124.64 ppm): 1 diagonal assignment: * HN VAL 70 - HN VAL 70 (1.00) kept Peak 28 (8.31, 8.31, 124.24 ppm): 1 diagonal assignment: * HN ASP- 86 - HN ASP- 86 (1.00) kept Peak 29 (8.49, 8.49, 124.18 ppm): 1 diagonal assignment: * HN LYS+ 112 - HN LYS+ 112 (1.00) kept Peak 30 (8.39, 8.39, 124.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (8.40, 8.40, 123.79 ppm): 1 diagonal assignment: * HN PHE 97 - HN PHE 97 (1.00) kept Peak 32 (6.59, 6.59, 123.60 ppm): 1 diagonal assignment: * HN VAL 83 - HN VAL 83 (0.75) kept Peak 33 (9.32, 9.32, 123.66 ppm): 1 diagonal assignment: * HN MET 96 - HN MET 96 (0.89) kept Peak 34 (8.78, 8.78, 123.55 ppm): 1 diagonal assignment: * HN ASP- 44 - HN ASP- 44 (1.00) kept Peak 35 (9.21, 9.21, 123.27 ppm): 1 diagonal assignment: * HN VAL 24 - HN VAL 24 (1.00) kept Peak 36 (7.73, 7.73, 123.24 ppm): 2 diagonal assignments: * HN TRP 27 - HN TRP 27 (1.00) kept HN ALA 91 - HN ALA 91 (0.10) kept Peak 37 (8.40, 8.40, 122.87 ppm): 1 diagonal assignment: * HN LEU 115 - HN LEU 115 (1.00) kept Peak 38 (7.72, 7.72, 122.85 ppm): 2 diagonal assignments: * HN ALA 91 - HN ALA 91 (1.00) kept HN TRP 27 - HN TRP 27 (0.10) kept Peak 39 (8.32, 8.32, 122.30 ppm): 1 diagonal assignment: * HN GLU- 14 - HN GLU- 14 (0.70) kept Peak 40 (8.48, 8.48, 122.27 ppm): 1 diagonal assignment: * HN MET 11 - HN MET 11 (1.00) kept Peak 41 (8.75, 8.75, 122.21 ppm): 1 diagonal assignment: * HN ALA 110 - HN ALA 110 (1.00) kept Peak 42 (8.62, 8.62, 122.05 ppm): 1 diagonal assignment: * HN ILE 103 - HN ILE 103 (1.00) kept Peak 43 (8.16, 8.16, 121.97 ppm): 1 diagonal assignment: * HN GLU- 114 - HN GLU- 114 (1.00) kept Peak 44 (6.60, 6.60, 121.96 ppm): 1 diagonal assignment: * HN CYS 50 - HN CYS 50 (1.00) kept Peak 45 (7.29, 7.29, 121.74 ppm): 1 diagonal assignment: * HN LYS+ 81 - HN LYS+ 81 (1.00) kept Peak 46 (8.02, 8.02, 121.50 ppm): 1 diagonal assignment: * HN GLU- 79 - HN GLU- 79 (0.61) kept Peak 47 (7.82, 7.82, 121.71 ppm): 1 diagonal assignment: * HN ALA 88 - HN ALA 88 (1.00) kept Peak 48 (8.08, 8.08, 121.56 ppm): 2 diagonal assignments: * HN ALA 34 - HN ALA 34 (1.00) kept HN LEU 80 - HN LEU 80 (0.89) kept Peak 49 (7.46, 7.46, 121.46 ppm): 1 diagonal assignment: * HN LEU 123 - HN LEU 123 (1.00) kept Peak 50 (7.92, 7.92, 121.27 ppm): 2 diagonal assignments: * HN ILE 119 - HN ILE 119 (1.00) kept HN CYS 21 - HN CYS 21 (0.23) kept Peak 51 (8.48, 8.48, 121.30 ppm): 1 diagonal assignment: * HN LYS+ 74 - HN LYS+ 74 (0.71) kept Peak 52 (8.29, 8.29, 121.00 ppm): 1 diagonal assignment: * HN GLU- 29 - HN GLU- 29 (1.00) kept Peak 53 (7.93, 7.93, 121.01 ppm): 2 diagonal assignments: * HN CYS 21 - HN CYS 21 (1.00) kept HN ILE 119 - HN ILE 119 (0.23) kept Peak 54 (8.17, 8.17, 120.70 ppm): 2 diagonal assignments: HN PHE 60 - HN PHE 60 (0.22) kept * HN THR 118 - HN THR 118 (0.16) kept Peak 55 (7.86, 7.86, 120.86 ppm): 1 diagonal assignment: * HN ASP- 62 - HN ASP- 62 (0.86) kept Peak 56 (7.59, 7.59, 120.97 ppm): 1 diagonal assignment: * HN LEU 63 - HN LEU 63 (1.00) kept Peak 57 (7.01, 7.01, 120.97 ppm): 1 diagonal assignment: * HN ALA 47 - HN ALA 47 (1.00) kept Peak 58 (7.76, 7.76, 120.90 ppm): 1 diagonal assignment: * HN LYS+ 102 - HN LYS+ 102 (1.00) kept Peak 59 (9.10, 9.10, 120.75 ppm): 1 diagonal assignment: * HN HIS 22 - HN HIS 22 (1.00) kept Peak 60 (8.95, 8.95, 120.59 ppm): 1 diagonal assignment: * HN LEU 73 - HN LEU 73 (1.00) kept Peak 61 (7.95, 7.95, 120.58 ppm): 1 diagonal assignment: * HN LYS+ 33 - HN LYS+ 33 (1.00) kept Peak 62 (8.36, 8.36, 120.50 ppm): 1 diagonal assignment: * HN ASN 35 - HN ASN 35 (1.00) kept Peak 63 (8.78, 8.78, 120.28 ppm): 1 diagonal assignment: * HN GLU- 25 - HN GLU- 25 (1.00) kept Peak 64 (7.58, 7.58, 119.96 ppm): 1 diagonal assignment: * HN ALA 84 - HN ALA 84 (1.00) kept Peak 65 (7.34, 7.34, 119.88 ppm): 2 diagonal assignments: * HN LEU 67 - HN LEU 67 (1.00) kept HE3 TRP 27 - HE3 TRP 27 (0.03) kept Peak 66 (9.44, 9.44, 119.76 ppm): 1 diagonal assignment: * HN SER 48 - HN SER 48 (1.00) kept Peak 67 (8.06, 8.06, 119.69 ppm): 1 diagonal assignment: * HN GLN 32 - HN GLN 32 (1.00) kept Peak 68 (7.25, 7.25, 119.50 ppm): 1 diagonal assignment: * HN PHE 59 - HN PHE 59 (0.77) kept Peak 69 (7.76, 7.76, 119.36 ppm): 1 diagonal assignment: * HN GLU- 36 - HN GLU- 36 (1.00) kept Peak 70 (8.52, 8.52, 119.25 ppm): 1 diagonal assignment: * HN ASP- 78 - HN ASP- 78 (1.00) kept Peak 71 (9.27, 9.27, 119.07 ppm): 1 diagonal assignment: * HN THR 77 - HN THR 77 (1.00) kept Peak 72 (7.84, 7.84, 118.81 ppm): 2 diagonal assignments: * HN PHE 55 - HN PHE 55 (0.79) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 73 (7.91, 7.91, 118.70 ppm): 1 diagonal assignment: * HN ILE 89 - HN ILE 89 (1.00) kept Peak 74 (7.43, 7.43, 118.69 ppm): 1 diagonal assignment: * HN ALA 120 - HN ALA 120 (0.85) kept Peak 75 (8.46, 8.46, 118.59 ppm): 1 diagonal assignment: * HN MET 92 - HN MET 92 (1.00) kept Peak 76 (8.31, 8.31, 118.54 ppm): 2 diagonal assignments: * HN GLN 30 - HN GLN 30 (1.00) kept HN LYS+ 99 - HN LYS+ 99 (0.02) kept Peak 77 (6.46, 6.46, 118.53 ppm): 1 diagonal assignment: * HN ALA 64 - HN ALA 64 (1.00) kept Peak 78 (8.97, 8.97, 118.18 ppm): 1 diagonal assignment: * HN LYS+ 106 - HN LYS+ 106 (1.00) kept Peak 79 (8.33, 8.33, 118.17 ppm): 2 diagonal assignments: * HN LYS+ 99 - HN LYS+ 99 (1.00) kept HN GLN 30 - HN GLN 30 (0.02) kept Peak 80 (7.69, 7.69, 117.92 ppm): 1 diagonal assignment: * HN TRP 87 - HN TRP 87 (1.00) kept Peak 82 (7.88, 7.88, 117.58 ppm): 1 diagonal assignment: * HN LYS+ 38 - HN LYS+ 38 (1.00) kept Peak 83 (7.27, 7.27, 117.25 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (1.00) kept Peak 84 (8.46, 8.46, 117.19 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (1.00) kept Peak 85 (7.72, 7.72, 117.18 ppm): 1 diagonal assignment: * HN ALA 61 - HN ALA 61 (1.00) kept Peak 86 (8.17, 8.17, 116.99 ppm): 1 diagonal assignment: * HN GLN 116 - HN GLN 116 (1.00) kept Peak 87 (6.63, 6.63, 116.57 ppm): 1 diagonal assignment: * HN TRP 49 - HN TRP 49 (1.00) kept Peak 88 (7.51, 7.51, 116.39 ppm): 1 diagonal assignment: * HN LYS+ 121 - HN LYS+ 121 (0.80) kept Peak 89 (8.12, 8.12, 116.43 ppm): 1 diagonal assignment: * HN THR 26 - HN THR 26 (1.00) kept Peak 90 (7.80, 7.80, 116.22 ppm): 1 diagonal assignment: * HN ASP- 105 - HN ASP- 105 (1.00) kept Peak 91 (7.69, 7.69, 115.83 ppm): 1 diagonal assignment: * HN GLN 17 - HN GLN 17 (1.00) kept Peak 92 (8.80, 8.80, 115.33 ppm): 1 diagonal assignment: * HN ASN 28 - HN ASN 28 (1.00) kept Peak 93 (8.03, 8.03, 115.19 ppm): 1 diagonal assignment: * HN THR 94 - HN THR 94 (1.00) kept Peak 94 (8.66, 8.66, 115.11 ppm): 1 diagonal assignment: * HN SER 117 - HN SER 117 (1.00) kept Peak 95 (7.59, 7.59, 115.08 ppm): 2 diagonal assignments: * HN ILE 56 - HN ILE 56 (1.00) kept HZ2 TRP 87 - HZ2 TRP 87 (0.01) kept Peak 96 (8.60, 8.60, 114.88 ppm): 1 diagonal assignment: * HN GLY 109 - HN GLY 109 (0.75) kept Peak 97 (6.90, 6.90, 114.80 ppm): 1 diagonal assignment: * HN LYS+ 65 - HN LYS+ 65 (0.69) kept Peak 98 (8.82, 8.82, 114.58 ppm): 1 diagonal assignment: * HN ASN 69 - HN ASN 69 (1.00) kept Peak 99 (8.24, 8.24, 114.58 ppm): 1 diagonal assignment: * HN SER 13 - HN SER 13 (1.00) kept Peak 100 (7.75, 7.75, 114.55 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (1.00) kept Peak 101 (8.64, 8.64, 114.33 ppm): 1 diagonal assignment: * HN SER 82 - HN SER 82 (1.00) kept Peak 102 (7.24, 7.24, 114.00 ppm): 1 diagonal assignment: * HN HIS 122 - HN HIS 122 (0.31) kept Peak 103 (7.68, 7.68, 113.30 ppm): 1 diagonal assignment: * HD21 ASN 69 - HD21 ASN 69 (0.56) kept Peak 104 (6.66, 6.66, 113.30 ppm): 1 diagonal assignment: * HD22 ASN 69 - HD22 ASN 69 (0.56) kept Peak 105 (7.45, 7.45, 112.50 ppm): 1 diagonal assignment: * HE21 GLN 17 - HE21 GLN 17 (0.71) kept Peak 106 (6.81, 6.81, 112.50 ppm): 2 diagonal assignments: * HE22 GLN 17 - HE22 GLN 17 (0.71) kept HE22 GLN 32 - HE22 GLN 32 (0.31) kept Peak 107 (7.57, 7.57, 112.27 ppm): 1 diagonal assignment: * HE21 GLN 32 - HE21 GLN 32 (1.00) kept Peak 108 (6.80, 6.80, 112.28 ppm): 3 diagonal assignments: * HE22 GLN 32 - HE22 GLN 32 (1.00) kept HE22 GLN 90 - HE22 GLN 90 (0.37) kept HE22 GLN 17 - HE22 GLN 17 (0.09) kept Peak 109 (7.91, 7.91, 112.05 ppm): 1 diagonal assignment: * HN SER 37 - HN SER 37 (1.00) kept Peak 110 (7.39, 7.39, 112.01 ppm): 1 diagonal assignment: * HE21 GLN 90 - HE21 GLN 90 (1.00) kept Peak 111 (6.80, 6.80, 112.00 ppm): 2 diagonal assignments: * HE22 GLN 90 - HE22 GLN 90 (1.00) kept HE22 GLN 32 - HE22 GLN 32 (0.38) kept Peak 112 (7.61, 7.61, 111.81 ppm): 1 diagonal assignment: * HD21 ASN 28 - HD21 ASN 28 (1.00) kept Peak 113 (6.97, 6.97, 111.81 ppm): 1 diagonal assignment: * HD22 ASN 28 - HD22 ASN 28 (1.00) kept Peak 114 (7.18, 7.18, 111.61 ppm): 1 diagonal assignment: * HE21 GLN 30 - HE21 GLN 30 (1.00) kept Peak 115 (8.05, 8.05, 111.48 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (1.00) kept Peak 116 (7.41, 7.41, 111.00 ppm): 1 diagonal assignment: * HE21 GLN 116 - HE21 GLN 116 (1.00) kept Peak 117 (6.83, 6.83, 111.00 ppm): 1 diagonal assignment: * HE22 GLN 116 - HE22 GLN 116 (1.00) kept Peak 118 (8.66, 8.66, 110.73 ppm): 1 diagonal assignment: * HN GLY 16 - HN GLY 16 (0.96) kept Peak 119 (8.09, 8.09, 110.83 ppm): 1 diagonal assignment: * HN CYS 53 - HN CYS 53 (1.00) kept Peak 120 (7.37, 7.37, 110.13 ppm): 1 diagonal assignment: * HD21 ASN 35 - HD21 ASN 35 (1.00) kept Peak 121 (6.53, 6.53, 110.12 ppm): 1 diagonal assignment: * HD22 ASN 35 - HD22 ASN 35 (1.00) kept Peak 122 (7.33, 7.33, 104.59 ppm): 1 diagonal assignment: * HN THR 23 - HN THR 23 (1.00) kept Peak 123 (8.85, 8.85, 104.25 ppm): 1 diagonal assignment: * HN GLY 101 - HN GLY 101 (1.00) kept Peak 124 (6.64, 6.64, 111.61 ppm): 1 diagonal assignment: * HE22 GLN 30 - HE22 GLN 30 (1.00) kept Peak 125 (8.18, 8.18, 120.93 ppm): 3 diagonal assignments: * HN PHE 60 - HN PHE 60 (0.98) kept HN THR 118 - HN THR 118 (0.77) kept HN GLU- 15 - HN GLU- 15 (0.16) kept Peak 126 (7.87, 7.87, 121.30 ppm): 2 diagonal assignments: * HN ARG+ 54 - HN ARG+ 54 (0.89) kept HN ASP- 62 - HN ASP- 62 (0.11) kept Peak 127 (8.09, 8.09, 121.65 ppm): 2 diagonal assignments: * HN LEU 80 - HN LEU 80 (0.89) kept HN ALA 34 - HN ALA 34 (0.68) kept Peak 129 (7.85, 7.85, 118.81 ppm): 2 diagonal assignments: * HN LEU 31 - HN LEU 31 (0.93) kept HN PHE 55 - HN PHE 55 (0.26) kept Peak 130 (8.27, 8.27, 122.56 ppm): 1 diagonal assignment: * HN VAL 18 - HN VAL 18 (0.93) kept Peak 131 (8.20, 8.20, 120.98 ppm): 3 diagonal assignments: * HN GLU- 15 - HN GLU- 15 (1.00) kept HN PHE 60 - HN PHE 60 (0.23) kept HN THR 118 - HN THR 118 (0.07) kept Peak 134 (9.57, 9.57, 121.38 ppm): 1 diagonal assignment: * HN GLY 51 - HN GLY 51 (1.00) kept Peak 268 (8.43, 8.43, 117.70 ppm): 1 diagonal assignment: * HN ASP- 113 - HN ASP- 113 (0.85) kept Peak 269 (4.29, 8.48, 122.27 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.37, residual support = 46.6: O HA MET 11 - HN MET 11 2.75 +/- 0.24 96.984% * 96.0290% (0.95 3.37 46.58) = 99.986% kept HA ALA 12 - HN MET 11 5.24 +/- 0.54 2.987% * 0.4370% (0.73 0.02 12.45) = 0.014% HA GLU- 14 - HN MET 11 11.39 +/- 1.13 0.026% * 0.3651% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN MET 11 21.53 +/- 3.46 0.002% * 0.1858% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 29.75 +/- 2.27 0.000% * 0.5556% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 31.79 +/- 3.26 0.000% * 0.4600% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 36.39 +/- 2.21 0.000% * 0.5221% (0.87 0.02 0.02) = 0.000% HA GLU- 79 - HN MET 11 33.16 +/- 2.32 0.000% * 0.2259% (0.38 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 38.51 +/- 2.65 0.000% * 0.5221% (0.87 0.02 0.02) = 0.000% HA LEU 104 - HN MET 11 33.22 +/- 3.24 0.000% * 0.1501% (0.25 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 37.63 +/- 2.92 0.000% * 0.4134% (0.69 0.02 0.02) = 0.000% HA1 GLY 51 - HN MET 11 39.74 +/- 1.83 0.000% * 0.1340% (0.22 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.544, support = 2.85, residual support = 12.4: O HA ALA 12 - HN ALA 12 2.75 +/- 0.23 46.206% * 58.9902% (0.71 2.38 12.30) = 56.586% kept O HA MET 11 - HN ALA 12 2.67 +/- 0.12 53.679% * 38.9574% (0.32 3.47 12.45) = 43.413% kept HA GLU- 14 - HN ALA 12 8.12 +/- 0.93 0.114% * 0.4992% (0.72 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 12 26.78 +/- 2.03 0.000% * 0.2057% (0.30 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 12 31.25 +/- 2.50 0.000% * 0.3823% (0.55 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 12 35.14 +/- 2.76 0.000% * 0.4992% (0.72 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 12 29.64 +/- 2.72 0.000% * 0.1247% (0.18 0.02 0.02) = 0.000% HB THR 77 - HN ALA 12 33.30 +/- 2.18 0.000% * 0.1706% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN ALA 12 35.78 +/- 2.57 0.000% * 0.1706% (0.25 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 271 (4.33, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 1.71, residual support = 5.18: O HA ALA 12 - HN SER 13 2.50 +/- 0.20 97.957% * 40.0283% (0.14 1.71 5.14) = 97.342% kept HA GLU- 14 - HN SER 13 4.91 +/- 0.48 2.043% * 52.4137% (0.20 1.53 6.65) = 2.658% kept HA PHE 59 - HN SER 13 25.51 +/- 1.39 0.000% * 1.8184% (0.53 0.02 0.02) = 0.000% HA TRP 87 - HN SER 13 30.61 +/- 2.56 0.000% * 3.3878% (0.98 0.02 0.02) = 0.000% HA LEU 104 - HN SER 13 29.31 +/- 2.69 0.000% * 1.8184% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HN SER 13 33.06 +/- 2.69 0.000% * 0.5333% (0.15 0.02 0.02) = 0.000% Distance limit 3.49 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 = 7.45: O QB SER 13 - HN SER 13 2.96 +/- 0.23 99.969% * 95.3827% (0.87 2.06 7.45) = 100.000% kept HB THR 39 - HN SER 13 16.52 +/- 2.95 0.016% * 0.9585% (0.90 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 13 16.22 +/- 3.03 0.014% * 1.0476% (0.98 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 29.99 +/- 1.82 0.000% * 0.9585% (0.90 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 31.73 +/- 2.01 0.000% * 1.0476% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 30.20 +/- 2.63 0.000% * 0.6051% (0.57 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 273 (4.43, 8.27, 122.56 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 5.47, residual support = 51.2: O HA GLN 17 - HN VAL 18 2.56 +/- 0.03 99.734% * 98.3719% (0.81 5.47 51.22) = 100.000% kept HA GLU- 15 - HN VAL 18 7.09 +/- 0.34 0.232% * 0.1073% (0.24 0.02 0.02) = 0.000% HA VAL 42 - HN VAL 18 11.92 +/- 0.52 0.010% * 0.3973% (0.89 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 13.55 +/- 0.65 0.005% * 0.3289% (0.74 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 18 11.73 +/- 0.61 0.012% * 0.0958% (0.21 0.02 0.02) = 0.000% HA SER 13 - HN VAL 18 13.55 +/- 0.63 0.005% * 0.1073% (0.24 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 18.54 +/- 0.73 0.001% * 0.3595% (0.81 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 18 17.45 +/- 0.53 0.001% * 0.1468% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 18 20.03 +/- 1.17 0.000% * 0.0852% (0.19 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 274 (4.02, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 5.76, residual support = 78.7: O HA VAL 18 - HN VAL 18 2.87 +/- 0.01 99.362% * 96.2014% (0.36 5.76 78.71) = 99.997% kept HA1 GLY 16 - HN VAL 18 6.74 +/- 0.06 0.596% * 0.3989% (0.43 0.02 0.02) = 0.002% HA VAL 70 - HN VAL 18 11.01 +/- 0.31 0.032% * 0.7717% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 18 16.20 +/- 0.81 0.003% * 0.7124% (0.77 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 18 16.78 +/- 0.56 0.003% * 0.5037% (0.55 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 18 19.03 +/- 0.50 0.001% * 0.7717% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 18 17.66 +/- 0.45 0.002% * 0.3657% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 18 22.87 +/- 0.67 0.000% * 0.2746% (0.30 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.41, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.672, support = 2.1, residual support = 6.65: O HA SER 13 - HN GLU- 14 2.42 +/- 0.15 98.834% * 94.7914% (0.67 2.10 6.65) = 99.989% kept HA GLU- 15 - HN GLU- 14 5.21 +/- 0.46 1.143% * 0.9018% (0.67 0.02 1.26) = 0.011% HA GLN 17 - HN GLU- 14 10.31 +/- 0.58 0.018% * 0.6785% (0.51 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 15.99 +/- 2.43 0.003% * 0.6785% (0.51 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 18.56 +/- 2.22 0.001% * 0.7805% (0.58 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 22.31 +/- 0.98 0.000% * 0.8839% (0.66 0.02 0.02) = 0.000% HA VAL 42 - HN GLU- 14 19.14 +/- 1.88 0.001% * 0.1849% (0.14 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 23.93 +/- 1.15 0.000% * 0.7482% (0.56 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 14 24.49 +/- 1.68 0.000% * 0.2080% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 14 25.81 +/- 1.01 0.000% * 0.1442% (0.11 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 276 (7.72, 8.66, 110.73 ppm): 6 chemical-shift based assignments, quality = 0.132, support = 4.33, residual support = 18.5: HN GLN 17 - HN GLY 16 2.35 +/- 0.08 99.993% * 88.7417% (0.13 4.33 18.46) = 100.000% kept HN ALA 61 - HN GLY 16 13.96 +/- 0.46 0.002% * 2.9992% (0.97 0.02 0.02) = 0.000% HN THR 39 - HN GLY 16 13.32 +/- 1.23 0.004% * 0.4669% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HN GLY 16 17.35 +/- 0.68 0.001% * 2.0786% (0.67 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLY 16 21.77 +/- 0.83 0.000% * 2.7933% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HN GLY 16 26.35 +/- 0.61 0.000% * 2.9203% (0.94 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 277 (8.66, 7.69, 115.83 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 4.33, residual support = 18.5: T HN GLY 16 - HN GLN 17 2.35 +/- 0.08 100.000% * 99.3279% (1.00 4.33 18.46) = 100.000% kept HN SER 117 - HN GLN 17 23.63 +/- 0.55 0.000% * 0.4120% (0.90 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 24.30 +/- 0.58 0.000% * 0.2601% (0.57 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.505, support = 2.63, residual support = 8.33: O HA GLU- 15 - HN GLY 16 2.68 +/- 0.07 97.043% * 30.0518% (0.47 2.62 7.66) = 93.766% kept HA GLN 17 - HN GLY 16 4.84 +/- 0.07 2.849% * 68.0412% (0.97 2.91 18.46) = 6.233% kept HA SER 13 - HN GLY 16 8.91 +/- 0.71 0.090% * 0.2297% (0.47 0.02 0.02) = 0.001% HA SER 37 - HN GLY 16 14.54 +/- 1.34 0.005% * 0.4677% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN GLY 16 13.88 +/- 0.78 0.005% * 0.3242% (0.67 0.02 0.02) = 0.000% HA LEU 40 - HN GLY 16 13.83 +/- 1.13 0.006% * 0.1457% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 16.57 +/- 0.60 0.002% * 0.2116% (0.44 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 19.61 +/- 0.31 0.001% * 0.4554% (0.94 0.02 0.02) = 0.000% HA PHE 55 - HN GLY 16 22.94 +/- 0.55 0.000% * 0.0728% (0.15 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.844, support = 0.0197, residual support = 0.0197: HA VAL 18 - HN GLY 16 6.48 +/- 0.10 80.698% * 12.6997% (0.90 0.02 0.02) = 89.099% kept HA VAL 70 - HN GLY 16 8.71 +/- 1.19 17.839% * 6.1679% (0.44 0.02 0.02) = 9.566% kept HA LYS+ 33 - HN GLY 16 14.01 +/- 1.05 0.858% * 10.5138% (0.75 0.02 0.02) = 0.784% HA GLU- 29 - HN GLY 16 17.31 +/- 1.02 0.231% * 12.3380% (0.87 0.02 0.02) = 0.248% HA GLN 32 - HN GLY 16 17.34 +/- 1.16 0.232% * 9.4500% (0.67 0.02 0.02) = 0.190% HA SER 48 - HN GLY 16 23.62 +/- 0.77 0.036% * 12.6997% (0.90 0.02 0.02) = 0.040% HA GLN 116 - HN GLY 16 22.37 +/- 0.66 0.048% * 6.1679% (0.44 0.02 0.02) = 0.026% HB2 SER 82 - HN GLY 16 26.55 +/- 0.86 0.017% * 13.2768% (0.94 0.02 0.02) = 0.020% HD2 PRO 52 - HN GLY 16 24.46 +/- 0.44 0.028% * 6.6964% (0.47 0.02 0.02) = 0.016% HA ALA 88 - HN GLY 16 27.65 +/- 0.65 0.013% * 9.9899% (0.71 0.02 0.02) = 0.012% Distance limit 3.49 A violated in 20 structures by 2.77 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.936, support = 4.95, residual support = 74.7: O HA GLN 17 - HN GLN 17 2.87 +/- 0.01 61.831% * 82.2127% (0.99 5.29 83.88) = 88.979% kept HA GLU- 15 - HN GLN 17 3.14 +/- 0.26 38.109% * 16.5212% (0.49 2.17 0.77) = 11.021% kept HA SER 13 - HN GLN 17 9.87 +/- 0.62 0.042% * 0.1525% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 13.34 +/- 0.51 0.006% * 0.2152% (0.69 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 15.99 +/- 1.08 0.002% * 0.3105% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 15.02 +/- 0.61 0.003% * 0.1405% (0.45 0.02 0.02) = 0.000% HA LEU 40 - HN GLN 17 14.39 +/- 0.76 0.004% * 0.0967% (0.31 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 17.65 +/- 0.41 0.001% * 0.3024% (0.97 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 17 21.24 +/- 0.54 0.000% * 0.0483% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 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% * 93.1582% (0.70 1.00 83.88) = 100.000% kept HN LEU 123 - HE22 GLN 17 23.77 +/- 0.71 0.000% * 1.6306% (0.61 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 17 24.31 +/- 0.96 0.000% * 1.7782% (0.67 0.02 0.02) = 0.000% T HE21 GLN 17 - HE22 GLN 32 23.03 +/- 2.15 0.000% * 1.0716% (0.40 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 28.72 +/- 1.67 0.000% * 0.9379% (0.35 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 30.49 +/- 1.78 0.000% * 1.0228% (0.38 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 17 24.81 +/- 0.62 0.000% * 0.2544% (0.10 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 32 30.82 +/- 1.55 0.000% * 0.1463% (0.05 0.02 0.02) = 0.000% Distance limit 2.51 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 83.88) = 100.000% kept HD2 HIS 122 - HE21 GLN 17 19.88 +/- 0.65 0.000% * 1.4579% (0.48 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 23.03 +/- 2.15 0.000% * 1.0331% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 17 24.95 +/- 1.63 0.000% * 1.5412% (0.51 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 17 28.53 +/- 1.90 0.000% * 0.7966% (0.26 0.02 0.02) = 0.000% Distance limit 2.43 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 = 0.325, support = 3.58, residual support = 26.4: O HA1 GLY 16 - HN GLN 17 3.23 +/- 0.04 90.821% * 23.0169% (0.22 3.49 18.46) = 75.830% kept HA VAL 18 - HN GLN 17 4.75 +/- 0.02 8.988% * 74.1178% (0.65 3.86 51.22) = 24.166% kept HA VAL 70 - HN GLN 17 9.57 +/- 0.86 0.155% * 0.5916% (1.00 0.02 0.02) = 0.003% HB2 SER 37 - HN GLN 17 13.64 +/- 1.11 0.019% * 0.3119% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 17 14.83 +/- 0.82 0.010% * 0.4952% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 17 17.18 +/- 0.80 0.004% * 0.4073% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 17 21.53 +/- 0.56 0.001% * 0.5916% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN GLN 17 21.46 +/- 0.87 0.001% * 0.1320% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 17 25.20 +/- 0.71 0.000% * 0.3357% (0.57 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.54, residual support = 5.32: HA LEU 73 - HN ILE 19 2.44 +/- 0.39 100.000% *100.0000% (0.87 2.54 5.32) = 100.000% kept Distance limit 3.67 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 = 4.84, residual support = 22.6: O HA VAL 18 - HN ILE 19 2.25 +/- 0.03 99.946% * 96.8714% (0.65 4.84 22.64) = 100.000% kept HA VAL 70 - HN ILE 19 9.63 +/- 0.31 0.017% * 0.6175% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN ILE 19 8.78 +/- 0.27 0.029% * 0.1378% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 13.00 +/- 0.66 0.003% * 0.5169% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 13.18 +/- 0.46 0.003% * 0.4251% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 13.49 +/- 0.81 0.002% * 0.3256% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 20.51 +/- 0.53 0.000% * 0.6175% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 19.35 +/- 0.60 0.000% * 0.3504% (0.57 0.02 0.02) = 0.000% HA SER 48 - HN ILE 19 17.08 +/- 0.60 0.001% * 0.1378% (0.22 0.02 0.02) = 0.000% Distance limit 3.01 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 = 6.55, residual support = 169.7: O HA ILE 19 - HN ILE 19 2.88 +/- 0.02 99.962% * 99.1109% (0.87 6.55 169.75) = 100.000% kept HA THR 26 - HN ILE 19 11.33 +/- 0.41 0.028% * 0.1836% (0.53 0.02 0.02) = 0.000% HA CYS 53 - HN ILE 19 16.05 +/- 0.50 0.003% * 0.3482% (1.00 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 14.92 +/- 0.34 0.005% * 0.2257% (0.65 0.02 0.02) = 0.000% HA SER 82 - HN ILE 19 20.23 +/- 0.47 0.001% * 0.0538% (0.15 0.02 0.02) = 0.000% HA GLU- 114 - HN ILE 19 22.58 +/- 0.49 0.000% * 0.0777% (0.22 0.02 0.02) = 0.000% Distance limit 3.87 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 = 5.04, residual support = 25.4: O HA ILE 19 - HN ALA 20 2.29 +/- 0.07 99.980% * 98.9669% (0.97 5.04 25.43) = 100.000% kept HA THR 26 - HN ALA 20 9.85 +/- 0.45 0.017% * 0.1526% (0.38 0.02 0.02) = 0.000% HA GLU- 25 - HN ALA 20 13.73 +/- 0.32 0.002% * 0.3256% (0.80 0.02 0.02) = 0.000% HA CYS 53 - HN ALA 20 17.05 +/- 0.51 0.001% * 0.3985% (0.98 0.02 0.02) = 0.000% HA SER 82 - HN ALA 20 19.31 +/- 0.56 0.000% * 0.1014% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 20 25.71 +/- 0.44 0.000% * 0.0550% (0.14 0.02 0.02) = 0.000% Distance limit 2.99 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 2.92 +/- 0.02 99.925% * 99.6543% (0.97 3.14 15.23) = 100.000% kept HA LEU 71 - HN ALA 20 9.74 +/- 0.33 0.075% * 0.3457% (0.53 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 293 (8.46, 7.93, 121.01 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 2.89, residual support = 8.09: T HN LYS+ 74 - HN CYS 21 2.41 +/- 0.21 99.922% * 96.7826% (0.76 2.89 8.09) = 100.000% kept HN THR 46 - HN CYS 21 8.77 +/- 0.42 0.049% * 0.8763% (1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN ILE 119 9.75 +/- 0.12 0.026% * 0.0690% (0.08 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 16.79 +/- 0.45 0.001% * 0.8290% (0.95 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 17.22 +/- 0.36 0.001% * 0.2769% (0.32 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 18.68 +/- 0.43 0.001% * 0.2619% (0.30 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 19.04 +/- 0.43 0.000% * 0.2116% (0.24 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 23.73 +/- 2.11 0.000% * 0.3603% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - HN CYS 21 22.88 +/- 0.37 0.000% * 0.2185% (0.25 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 34.90 +/- 2.31 0.000% * 0.1138% (0.13 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 294 (4.62, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 13.7: O HA ALA 20 - HN CYS 21 2.22 +/- 0.01 99.991% * 99.2362% (0.95 2.86 13.72) = 100.000% kept HA LEU 71 - HN CYS 21 10.81 +/- 0.26 0.008% * 0.1634% (0.22 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 21 20.01 +/- 0.76 0.000% * 0.2503% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 119 20.85 +/- 0.46 0.000% * 0.2194% (0.30 0.02 0.02) = 0.000% HA LYS+ 102 - HN ILE 119 18.45 +/- 0.29 0.000% * 0.0791% (0.11 0.02 0.02) = 0.000% HA LEU 71 - HN ILE 119 17.61 +/- 0.51 0.000% * 0.0516% (0.07 0.02 0.02) = 0.000% Distance limit 2.99 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 2.80 +/- 0.02 99.992% * 98.9886% (0.83 3.84 41.03) = 100.000% kept HA SER 117 - HN ASP- 62 13.84 +/- 0.30 0.007% * 0.3881% (0.63 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 22.43 +/- 0.49 0.000% * 0.5297% (0.85 0.02 0.02) = 0.000% HA SER 82 - HN ASP- 62 26.15 +/- 0.56 0.000% * 0.0936% (0.15 0.02 0.02) = 0.000% Distance limit 3.41 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 = 6.63: HA PHE 59 - HN ASP- 62 3.43 +/- 0.15 98.832% * 92.4913% (0.52 1.50 6.63) = 99.984% kept HA ILE 56 - HN ASP- 62 7.27 +/- 0.19 1.099% * 1.2332% (0.52 0.02 0.02) = 0.015% HA LEU 123 - HN ASP- 62 12.38 +/- 0.38 0.046% * 0.9897% (0.42 0.02 0.02) = 0.000% HA ASP- 113 - HN ASP- 62 14.97 +/- 0.45 0.015% * 2.0287% (0.86 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 62 18.48 +/- 0.35 0.004% * 1.6281% (0.69 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 22.74 +/- 0.39 0.001% * 1.3153% (0.56 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 62 21.04 +/- 0.41 0.002% * 0.3137% (0.13 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 297 (7.32, 9.10, 120.75 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 3.39, residual support = 23.2: HN THR 23 - HN HIS 22 2.38 +/- 0.21 99.879% * 97.3198% (0.69 3.39 23.21) = 99.999% kept HE3 TRP 27 - HN HIS 22 7.67 +/- 0.33 0.103% * 0.8343% (1.00 0.02 0.02) = 0.001% HN LYS+ 81 - HN HIS 22 10.61 +/- 0.58 0.016% * 0.1464% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN HIS 22 16.09 +/- 0.58 0.001% * 0.6071% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 22.67 +/- 0.60 0.000% * 0.8343% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN HIS 22 19.93 +/- 0.23 0.000% * 0.2581% (0.31 0.02 0.02) = 0.000% Distance limit 3.83 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 = 5.18: HA ALA 20 - HN HIS 22 5.70 +/- 0.19 99.532% * 62.6587% (0.95 0.02 5.19) = 99.886% kept HA LEU 71 - HN HIS 22 14.13 +/- 0.28 0.440% * 14.7469% (0.22 0.02 0.02) = 0.104% HA LYS+ 102 - HN HIS 22 22.36 +/- 0.67 0.028% * 22.5944% (0.34 0.02 0.02) = 0.010% Distance limit 3.88 A violated in 20 structures by 1.82 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.673, support = 3.75, residual support = 13.7: T HN THR 26 - HN THR 23 4.33 +/- 0.06 86.275% * 79.0749% (0.69 3.83 13.97) = 96.075% kept HN LEU 80 - HN THR 23 6.15 +/- 0.91 13.640% * 20.4344% (0.34 1.99 7.22) = 3.925% kept HN ALA 34 - HN THR 23 14.05 +/- 0.27 0.074% * 0.1500% (0.25 0.02 0.02) = 0.000% HN CYS 53 - HN THR 23 19.27 +/- 0.55 0.011% * 0.3407% (0.57 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.39, residual support = 23.2: T HN HIS 22 - HN THR 23 2.38 +/- 0.21 99.740% * 99.4399% (0.99 3.39 23.21) = 99.999% kept HN ASP- 76 - HN THR 23 6.73 +/- 0.48 0.260% * 0.5601% (0.95 0.02 0.02) = 0.001% Distance limit 3.49 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 = 7.8, residual support = 38.6: T HN GLU- 25 - HN VAL 24 2.70 +/- 0.10 99.191% * 99.6344% (0.98 7.80 38.61) = 99.999% kept HN ASN 28 - HN VAL 24 6.04 +/- 0.09 0.804% * 0.1072% (0.41 0.02 12.45) = 0.001% HN ASP- 44 - HN VAL 24 14.15 +/- 0.44 0.005% * 0.2584% (0.99 0.02 0.02) = 0.000% Distance limit 3.60 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 = 7.8, residual support = 38.6: T HN VAL 24 - HN GLU- 25 2.70 +/- 0.10 100.000% *100.0000% (1.00 7.80 38.61) = 100.000% kept Distance limit 3.35 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 = 5.43, residual support = 28.2: T HN THR 26 - HN GLU- 25 2.90 +/- 0.05 99.998% * 99.9411% (0.97 5.43 28.24) = 100.000% kept HN LEU 71 - HN GLU- 25 18.22 +/- 0.37 0.002% * 0.0589% (0.15 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 304 (8.78, 8.12, 116.43 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.43, residual support = 28.2: T HN GLU- 25 - HN THR 26 2.90 +/- 0.05 92.278% * 99.4757% (0.98 5.43 28.24) = 99.987% kept HN ASN 28 - HN THR 26 4.40 +/- 0.10 7.715% * 0.1537% (0.41 0.02 0.15) = 0.013% HN ASP- 44 - HN THR 26 14.25 +/- 0.43 0.007% * 0.3706% (0.99 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 305 (7.74, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.44, residual support = 20.1: HN TRP 27 - HN THR 26 2.65 +/- 0.04 99.979% * 98.4511% (0.99 4.44 20.07) = 100.000% kept HD1 TRP 87 - HN THR 26 11.79 +/- 0.23 0.013% * 0.2712% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 26 15.77 +/- 0.31 0.002% * 0.1678% (0.38 0.02 0.02) = 0.000% HN THR 39 - HN THR 26 17.59 +/- 0.25 0.001% * 0.2892% (0.65 0.02 0.02) = 0.000% HN GLU- 36 - HN THR 26 15.08 +/- 0.20 0.003% * 0.1115% (0.25 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 19.56 +/- 0.80 0.001% * 0.3417% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 22.00 +/- 0.49 0.000% * 0.3071% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN THR 26 20.36 +/- 1.37 0.001% * 0.0605% (0.14 0.02 0.02) = 0.000% Distance limit 3.30 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 = 3.83, residual support = 14.0: HN THR 23 - HN THR 26 4.33 +/- 0.06 94.170% * 97.8213% (0.97 3.83 13.97) = 99.984% kept HE3 TRP 27 - HN THR 26 7.25 +/- 0.14 4.290% * 0.2579% (0.49 0.02 20.07) = 0.012% HD2 HIS 22 - HN THR 26 8.70 +/- 0.15 1.432% * 0.2375% (0.45 0.02 0.02) = 0.004% QE PHE 95 - HN THR 26 18.94 +/- 0.59 0.014% * 0.5012% (0.95 0.02 0.02) = 0.000% HD21 ASN 35 - HN THR 26 14.16 +/- 0.77 0.082% * 0.0717% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 22.44 +/- 0.31 0.005% * 0.4891% (0.92 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 21.85 +/- 0.72 0.006% * 0.3213% (0.61 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 26.16 +/- 0.62 0.002% * 0.3000% (0.57 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.834, support = 4.02, residual support = 45.9: HN THR 23 - HN TRP 27 4.04 +/- 0.14 71.331% * 30.2182% (0.69 3.16 2.02) = 52.773% kept HE3 TRP 27 - HN TRP 27 4.74 +/- 0.12 27.942% * 69.0342% (1.00 4.98 95.03) = 47.226% kept HN LYS+ 81 - HN TRP 27 10.45 +/- 0.56 0.255% * 0.0487% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN ALA 91 11.53 +/- 0.79 0.152% * 0.0249% (0.09 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 27 16.81 +/- 0.61 0.014% * 0.2019% (0.73 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 91 10.73 +/- 0.85 0.226% * 0.0060% (0.02 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 14.48 +/- 1.11 0.039% * 0.0343% (0.12 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 16.14 +/- 0.76 0.018% * 0.0343% (0.12 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 24.27 +/- 0.61 0.002% * 0.2774% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 27 20.41 +/- 0.29 0.004% * 0.0858% (0.31 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 16.75 +/- 0.82 0.015% * 0.0236% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 91 23.16 +/- 0.69 0.002% * 0.0106% (0.04 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 308 (8.12, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.44, residual support = 20.1: T HN THR 26 - HN TRP 27 2.65 +/- 0.04 99.995% * 99.8637% (0.97 4.44 20.07) = 100.000% kept HN LEU 71 - HN TRP 27 14.38 +/- 0.34 0.004% * 0.0719% (0.15 0.02 0.02) = 0.000% T HN THR 26 - HN ALA 91 19.56 +/- 0.80 0.001% * 0.0555% (0.12 0.02 0.02) = 0.000% HN LEU 71 - HN ALA 91 22.34 +/- 0.61 0.000% * 0.0089% (0.02 0.02 0.02) = 0.000% Distance limit 3.29 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 = 32.3: T HN GLN 90 - HN ALA 91 2.62 +/- 0.44 99.137% * 93.1278% (0.12 6.75 32.34) = 99.998% kept HN GLY 109 - HN ALA 91 6.44 +/- 0.95 0.791% * 0.1535% (0.07 0.02 0.02) = 0.001% HN SER 82 - HN TRP 27 10.46 +/- 0.54 0.040% * 0.5256% (0.22 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 15.23 +/- 1.27 0.005% * 2.2334% (0.95 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 17.94 +/- 0.63 0.001% * 2.3609% (1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.49 +/- 0.81 0.023% * 0.0649% (0.03 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 20.05 +/- 0.43 0.001% * 1.2421% (0.53 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 18.08 +/- 0.74 0.001% * 0.2917% (0.12 0.02 0.02) = 0.000% Distance limit 4.75 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 = 4.92, residual support = 39.5: T HN ASN 28 - HN TRP 27 2.71 +/- 0.08 90.776% * 99.3668% (0.99 4.92 39.50) = 99.984% kept HN GLU- 25 - HN TRP 27 3.98 +/- 0.10 9.200% * 0.1530% (0.38 0.02 0.27) = 0.016% HN ASP- 44 - HN TRP 27 11.88 +/- 0.47 0.013% * 0.1676% (0.41 0.02 0.02) = 0.000% HN ASP- 44 - HN ALA 91 12.94 +/- 0.47 0.008% * 0.0207% (0.05 0.02 0.02) = 0.000% HN ASN 69 - HN TRP 27 20.41 +/- 0.35 0.001% * 0.1985% (0.49 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 18.07 +/- 0.78 0.001% * 0.0499% (0.12 0.02 0.02) = 0.000% HN GLU- 25 - HN ALA 91 18.61 +/- 0.84 0.001% * 0.0189% (0.05 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 26.28 +/- 0.61 0.000% * 0.0245% (0.06 0.02 0.02) = 0.000% Distance limit 3.48 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 = 1.72, residual support = 95.0: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.971% * 95.9970% (0.76 1.72 95.03) = 100.000% kept HE21 GLN 30 - HE1 TRP 27 10.86 +/- 1.12 0.028% * 1.4504% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE1 TRP 27 16.58 +/- 0.65 0.002% * 1.1183% (0.76 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 23.04 +/- 0.80 0.000% * 1.4343% (0.98 0.02 0.02) = 0.000% Distance limit 3.36 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 = 95.0: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.996% * 98.2229% (0.45 1.20 95.03) = 100.000% kept HZ PHE 72 - HE1 TRP 27 15.81 +/- 0.83 0.004% * 1.7771% (0.49 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 313 (8.30, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.974, support = 5.0, residual support = 29.9: HN GLU- 29 - HN ASN 28 2.57 +/- 0.07 92.932% * 66.3822% (0.98 5.07 30.73) = 96.337% kept HN GLN 30 - HN ASN 28 3.97 +/- 0.09 7.053% * 33.2545% (0.80 3.11 7.65) = 3.663% kept HN ASP- 86 - HN ASN 28 11.49 +/- 0.34 0.012% * 0.2315% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HN ASN 28 19.13 +/- 2.14 0.001% * 0.0594% (0.22 0.02 0.02) = 0.000% HN VAL 18 - HN ASN 28 16.59 +/- 0.36 0.001% * 0.0361% (0.14 0.02 0.02) = 0.000% HE1 HIS 122 - HN ASN 28 20.84 +/- 2.44 0.000% * 0.0361% (0.14 0.02 0.02) = 0.000% Distance limit 3.49 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 = 4.92, residual support = 39.5: HN TRP 27 - HN ASN 28 2.71 +/- 0.08 99.883% * 98.5982% (0.99 4.92 39.50) = 100.000% kept HD1 TRP 87 - HN ASN 28 8.90 +/- 0.30 0.083% * 0.2454% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN ASN 28 12.23 +/- 0.32 0.012% * 0.1519% (0.38 0.02 0.02) = 0.000% HN GLU- 36 - HN ASN 28 12.17 +/- 0.31 0.013% * 0.1009% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 14.54 +/- 0.22 0.004% * 0.2617% (0.65 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 18.07 +/- 0.78 0.001% * 0.3092% (0.76 0.02 0.02) = 0.000% HN LYS+ 102 - HN ASN 28 16.12 +/- 1.35 0.003% * 0.0548% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 21.03 +/- 0.59 0.000% * 0.2779% (0.69 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.411, support = 4.47, residual support = 39.5: HD1 TRP 27 - HN ASN 28 3.90 +/- 0.16 99.036% * 97.7661% (0.41 4.47 39.50) = 99.992% kept HE21 GLN 30 - HN ASN 28 8.92 +/- 1.09 0.956% * 0.8136% (0.76 0.02 7.65) = 0.008% QD PHE 59 - HN ASN 28 19.63 +/- 0.58 0.006% * 0.4377% (0.41 0.02 0.02) = 0.000% HH2 TRP 49 - HN ASN 28 26.58 +/- 0.59 0.001% * 0.9827% (0.92 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 317 (6.97, 7.61, 111.81 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 1.93, residual support = 75.5: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.5290% (0.98 1.93 75.48) = 100.000% kept QE PHE 72 - HD21 ASN 28 15.71 +/- 0.50 0.000% * 0.4710% (0.45 0.02 0.02) = 0.000% Distance limit 2.41 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 = 1.5, residual support = 5.04: HA GLU- 25 - HD21 ASN 28 4.30 +/- 0.06 99.141% * 97.0919% (1.00 1.50 5.04) = 99.993% kept HA SER 82 - HD21 ASN 28 9.77 +/- 0.56 0.774% * 0.7356% (0.57 0.02 0.02) = 0.006% HA ILE 19 - HD21 ASN 28 14.17 +/- 0.31 0.078% * 1.2290% (0.95 0.02 0.02) = 0.001% HA CYS 53 - HD21 ASN 28 21.51 +/- 0.75 0.007% * 0.9435% (0.73 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.01 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.829, support = 5.06, residual support = 72.9: O HA ASN 28 - HN ASN 28 2.79 +/- 0.02 94.579% * 60.6220% (0.84 5.09 75.48) = 96.532% kept HA THR 26 - HN ASN 28 4.52 +/- 0.15 5.399% * 38.1503% (0.65 4.14 0.15) = 3.468% kept HA ALA 34 - HN ASN 28 12.28 +/- 0.19 0.013% * 0.2751% (0.97 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASN 28 14.10 +/- 2.39 0.009% * 0.2844% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 23.45 +/- 0.37 0.000% * 0.2472% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 26.49 +/- 0.41 0.000% * 0.2696% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASN 28 25.54 +/- 0.81 0.000% * 0.0880% (0.31 0.02 0.02) = 0.000% HA ALA 124 - HN ASN 28 29.14 +/- 1.03 0.000% * 0.0635% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 320 (4.50, 7.73, 123.24 ppm): 10 chemical-shift based assignments, quality = 0.932, support = 4.74, residual support = 91.9: O HA TRP 27 - HN TRP 27 2.79 +/- 0.03 56.976% * 94.0394% (0.97 4.83 95.03) = 96.220% kept O HA ALA 91 - HN ALA 91 2.93 +/- 0.02 42.997% * 4.8960% (0.10 2.46 12.41) = 3.780% kept HA VAL 107 - HN ALA 91 12.01 +/- 0.87 0.010% * 0.0322% (0.08 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.65 +/- 0.51 0.007% * 0.0342% (0.08 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 18.98 +/- 0.71 0.001% * 0.3228% (0.80 0.02 0.02) = 0.000% HA LYS+ 111 - HN ALA 91 12.97 +/- 1.09 0.007% * 0.0099% (0.02 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.55 +/- 0.37 0.000% * 0.2608% (0.65 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.08 +/- 0.74 0.001% * 0.0481% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.58 +/- 0.48 0.000% * 0.2769% (0.69 0.02 0.02) = 0.000% HA LYS+ 111 - HN TRP 27 26.24 +/- 0.38 0.000% * 0.0798% (0.20 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 321 (4.22, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.37, residual support = 20.1: HB THR 26 - HN TRP 27 3.24 +/- 0.07 99.900% * 98.6883% (0.99 3.37 20.07) = 100.000% kept HA SER 82 - HN TRP 27 12.11 +/- 0.54 0.038% * 0.1035% (0.18 0.02 0.02) = 0.000% HA SER 82 - HN ALA 91 11.40 +/- 0.75 0.056% * 0.0128% (0.02 0.02 0.02) = 0.000% HA ASP- 62 - HN TRP 27 22.85 +/- 0.38 0.001% * 0.5703% (0.97 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 19.65 +/- 0.80 0.002% * 0.0724% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 28.73 +/- 0.30 0.000% * 0.4291% (0.73 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 21.12 +/- 1.00 0.001% * 0.0530% (0.09 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 22.09 +/- 0.66 0.001% * 0.0705% (0.12 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 322 (4.77, 8.12, 116.43 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: HA ASP- 105 - HN THR 26 23.82 +/- 0.30 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.36 A violated in 20 structures by 19.46 A, eliminated. Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.2, support = 4.19, residual support = 28.4: O HB THR 26 - HN THR 26 1.98 +/- 0.03 97.438% * 17.1734% (0.15 4.05 28.46) = 88.877% kept O HA GLU- 25 - HN THR 26 3.63 +/- 0.01 2.559% * 81.8366% (0.57 5.26 28.24) = 11.123% kept HA SER 82 - HN THR 26 13.00 +/- 0.60 0.001% * 0.5482% (1.00 0.02 0.02) = 0.000% HA ILE 19 - HN THR 26 11.86 +/- 0.33 0.002% * 0.1874% (0.34 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 26 24.86 +/- 0.42 0.000% * 0.1696% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN THR 26 22.79 +/- 0.45 0.000% * 0.0848% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.625, support = 3.07, residual support = 6.4: HB THR 23 - HN GLU- 25 2.98 +/- 0.19 88.806% * 29.6702% (0.53 2.91 6.41) = 78.179% kept HA THR 23 - HN GLU- 25 4.28 +/- 0.13 10.566% * 69.5883% (0.98 3.66 6.41) = 21.816% kept HA LEU 80 - HN GLU- 25 7.13 +/- 0.80 0.621% * 0.2666% (0.69 0.02 0.02) = 0.005% HA ASP- 78 - HN GLU- 25 14.60 +/- 0.31 0.007% * 0.3671% (0.95 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 25 24.08 +/- 0.39 0.000% * 0.1079% (0.28 0.02 0.02) = 0.000% Distance limit 3.58 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 = 5.98, residual support = 126.8: O HA GLU- 25 - HN GLU- 25 2.72 +/- 0.01 99.966% * 99.2657% (0.87 5.98 126.83) = 100.000% kept HA SER 82 - HN GLU- 25 10.69 +/- 0.61 0.029% * 0.3432% (0.90 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 14.33 +/- 0.27 0.005% * 0.2475% (0.65 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 25 23.34 +/- 0.52 0.000% * 0.1436% (0.38 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.7, support = 5.04, residual support = 25.3: O HA THR 23 - HN VAL 24 2.28 +/- 0.06 84.452% * 74.7769% (0.73 5.02 25.26) = 94.836% kept HB THR 23 - HN VAL 24 3.14 +/- 0.21 13.961% * 24.6155% (0.22 5.39 25.26) = 5.161% kept HA LEU 80 - HN VAL 24 4.67 +/- 0.74 1.580% * 0.1399% (0.34 0.02 9.09) = 0.003% HA ASP- 78 - HN VAL 24 11.93 +/- 0.34 0.004% * 0.3958% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HN VAL 24 12.72 +/- 0.46 0.003% * 0.0718% (0.18 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.737, support = 3.39, residual support = 19.3: O HA THR 23 - HN THR 23 2.88 +/- 0.04 80.423% * 31.7534% (0.61 3.09 19.35) = 66.690% kept O HB THR 23 - HN THR 23 3.68 +/- 0.12 18.891% * 67.5094% (1.00 4.00 19.35) = 33.304% kept HA LEU 80 - HN THR 23 6.64 +/- 0.67 0.670% * 0.3202% (0.95 0.02 7.22) = 0.006% HA ASP- 78 - HN THR 23 12.03 +/- 0.37 0.015% * 0.1045% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 23 22.82 +/- 0.44 0.000% * 0.3125% (0.92 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.64, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.715, support = 0.0197, residual support = 0.0197: HA ALA 20 - HN THR 23 7.16 +/- 0.10 98.691% * 46.5057% (0.73 0.02 0.02) = 98.497% kept HA LEU 71 - HN THR 23 14.76 +/- 0.35 1.309% * 53.4943% (0.84 0.02 0.02) = 1.503% Distance limit 3.93 A violated in 20 structures by 3.24 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 = 14.0: HB THR 26 - HN THR 23 3.38 +/- 0.12 99.949% * 98.3538% (0.99 2.25 13.97) = 100.000% kept HA SER 82 - HN THR 23 12.19 +/- 0.58 0.050% * 0.1545% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 23 22.25 +/- 0.32 0.001% * 0.8513% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 29.21 +/- 0.38 0.000% * 0.6405% (0.73 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 330 (7.61, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 1.93, residual support = 75.5: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.943% * 97.7328% (0.98 1.93 75.48) = 99.999% kept HZ2 TRP 87 - HD22 ASN 28 6.12 +/- 0.40 0.057% * 1.0225% (0.99 0.02 0.02) = 0.001% QE PHE 60 - HD22 ASN 28 14.61 +/- 0.97 0.000% * 0.5021% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HD22 ASN 28 20.43 +/- 0.47 0.000% * 0.4241% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HD22 ASN 28 23.35 +/- 0.80 0.000% * 0.3184% (0.31 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 331 (8.79, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 5.07, residual support = 30.7: T HN ASN 28 - HN GLU- 29 2.57 +/- 0.07 99.156% * 99.1368% (0.76 5.07 30.73) = 99.997% kept HN GLU- 25 - HN GLU- 29 5.72 +/- 0.15 0.840% * 0.3713% (0.73 0.02 0.30) = 0.003% HN ASP- 44 - HN GLU- 29 13.97 +/- 0.58 0.004% * 0.3908% (0.76 0.02 0.02) = 0.000% HN ASN 69 - HN GLU- 29 20.03 +/- 0.40 0.000% * 0.1012% (0.20 0.02 0.02) = 0.000% Distance limit 3.59 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 = 6.99, residual support = 50.0: T HN LEU 31 - HN GLN 30 2.47 +/- 0.05 99.990% * 98.9640% (0.73 6.99 49.96) = 100.000% kept HN ALA 88 - HN GLN 30 16.89 +/- 0.25 0.001% * 0.2053% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HN LYS+ 99 12.30 +/- 0.46 0.007% * 0.0186% (0.05 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 21.01 +/- 0.46 0.000% * 0.2524% (0.65 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 30 26.04 +/- 0.67 0.000% * 0.3765% (0.97 0.02 0.02) = 0.000% HN ALA 88 - HN LYS+ 99 16.19 +/- 0.39 0.001% * 0.0135% (0.03 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 30 25.20 +/- 0.62 0.000% * 0.1204% (0.31 0.02 0.02) = 0.000% HN ASP- 62 - HN LYS+ 99 18.94 +/- 0.37 0.000% * 0.0166% (0.04 0.02 0.02) = 0.000% HN PHE 55 - HN LYS+ 99 24.77 +/- 0.41 0.000% * 0.0247% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HN LYS+ 99 25.52 +/- 0.28 0.000% * 0.0079% (0.02 0.02 0.02) = 0.000% Distance limit 3.35 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 = 5.81, residual support = 43.9: T HN LEU 31 - HN GLN 32 2.62 +/- 0.17 99.930% * 99.0514% (0.98 5.81 43.89) = 100.000% kept HN LYS+ 38 - HN GLN 32 8.98 +/- 0.23 0.068% * 0.0775% (0.22 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 32 17.85 +/- 0.33 0.001% * 0.0775% (0.22 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 32 22.72 +/- 0.62 0.000% * 0.3293% (0.95 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 27.88 +/- 0.73 0.000% * 0.2252% (0.65 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 28.41 +/- 0.78 0.000% * 0.2391% (0.69 0.02 0.02) = 0.000% Distance limit 3.64 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 = 41.7: O HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 94.7686% (0.87 1.00 41.71) = 100.000% kept HE22 GLN 17 - HE21 GLN 32 22.63 +/- 2.01 0.000% * 2.1418% (0.98 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 32 24.72 +/- 2.92 0.000% * 1.6699% (0.76 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 32 24.86 +/- 1.50 0.000% * 0.6744% (0.31 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 32 34.22 +/- 1.57 0.000% * 0.7453% (0.34 0.02 0.02) = 0.000% Distance limit 2.64 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 = 41.7: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.957% * 88.5613% (0.83 1.00 41.71) = 100.000% kept HN ALA 84 - HE22 GLN 90 7.94 +/- 2.55 0.042% * 0.8010% (0.38 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 16.22 +/- 2.51 0.001% * 0.8010% (0.38 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 18.64 +/- 1.50 0.000% * 2.1018% (0.99 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 15.11 +/- 0.75 0.000% * 0.1542% (0.07 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 19.44 +/- 1.37 0.000% * 0.5868% (0.28 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 25.94 +/- 0.88 0.000% * 1.2862% (0.61 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 24.72 +/- 2.92 0.000% * 0.6750% (0.32 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 23.58 +/- 0.85 0.000% * 0.4902% (0.23 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 30.52 +/- 1.41 0.000% * 2.1018% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 20.76 +/- 1.38 0.000% * 0.1846% (0.09 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 22.63 +/- 2.01 0.000% * 0.2124% (0.10 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 31.41 +/- 1.12 0.000% * 1.5398% (0.73 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 23.83 +/- 1.13 0.000% * 0.2520% (0.12 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 25.86 +/- 0.88 0.000% * 0.2520% (0.12 0.02 0.02) = 0.000% Distance limit 3.16 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 = 45.3: HN GLU- 36 - HN ASN 35 2.61 +/- 0.07 97.894% * 98.6560% (0.90 5.30 45.29) = 99.991% kept HN THR 39 - HN ASN 35 4.99 +/- 0.19 2.062% * 0.4007% (0.97 0.02 0.02) = 0.009% HN LYS+ 102 - HN ASN 35 10.48 +/- 1.41 0.032% * 0.3015% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HN ASN 35 12.20 +/- 0.23 0.010% * 0.1707% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 15.04 +/- 0.47 0.003% * 0.4070% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 35 24.09 +/- 0.73 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 339 (6.53, 7.37, 110.13 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 2.0, residual support = 54.1: O T HD22 ASN 35 - HD21 ASN 35 1.73 +/- 0.00 100.000% *100.0000% (0.99 2.00 54.06) = 100.000% kept Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 340 (4.38, 8.36, 120.50 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.26, residual support = 54.1: O HA ASN 35 - HN ASN 35 2.80 +/- 0.02 99.648% * 97.7081% (0.98 4.26 54.06) = 99.999% kept HA LYS+ 99 - HN ASN 35 8.02 +/- 0.40 0.191% * 0.4197% (0.90 0.02 0.02) = 0.001% HA LEU 40 - HN ASN 35 8.28 +/- 0.25 0.152% * 0.2278% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ASN 35 15.03 +/- 1.33 0.005% * 0.1445% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ASN 35 18.58 +/- 2.98 0.004% * 0.1445% (0.31 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 22.18 +/- 1.10 0.000% * 0.4670% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 25.20 +/- 0.45 0.000% * 0.4639% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ASN 35 25.32 +/- 0.46 0.000% * 0.1596% (0.34 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 29.70 +/- 0.37 0.000% * 0.2650% (0.57 0.02 0.02) = 0.000% Distance limit 3.55 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 = 2.51, residual support = 157.4: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.994% * 97.6512% (0.90 2.51 157.35) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 9.19 +/- 0.75 0.005% * 0.8596% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 15.83 +/- 0.87 0.000% * 0.8596% (0.99 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 25.92 +/- 0.93 0.000% * 0.6297% (0.73 0.02 0.02) = 0.000% Distance limit 2.95 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 = 2.51, residual support = 157.4: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 99.0322% (0.92 2.51 157.35) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 14.31 +/- 1.95 0.000% * 0.5182% (0.61 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 21.59 +/- 1.81 0.000% * 0.4495% (0.53 0.02 0.02) = 0.000% Distance limit 2.80 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 = 0.263, support = 0.0187, residual support = 0.0187: HA VAL 42 - HN LYS+ 99 7.75 +/- 0.21 89.642% * 0.4257% (0.02 0.02 0.02) = 38.557% kept HA VAL 42 - HN GLN 30 12.22 +/- 0.33 5.873% * 6.4793% (0.25 0.02 0.02) = 38.451% kept HA GLN 90 - HN GLN 30 18.37 +/- 1.06 0.530% * 25.0767% (0.97 0.02 0.02) = 13.429% kept HA ALA 110 - HN GLN 30 23.37 +/- 0.48 0.120% * 25.9267% (1.00 0.02 0.02) = 3.154% kept HA VAL 107 - HN GLN 30 21.81 +/- 0.34 0.182% * 8.8635% (0.34 0.02 0.02) = 1.630% HA VAL 107 - HN LYS+ 99 13.98 +/- 0.14 2.620% * 0.5823% (0.02 0.02 0.02) = 1.541% HA PHE 55 - HN GLN 30 27.22 +/- 0.54 0.048% * 21.7040% (0.84 0.02 0.02) = 1.060% HA ALA 91 - HN GLN 30 22.00 +/- 0.60 0.173% * 5.7850% (0.22 0.02 0.02) = 1.012% HA ALA 110 - HN LYS+ 99 19.75 +/- 0.32 0.330% * 1.7034% (0.07 0.02 0.02) = 0.567% HA GLN 90 - HN LYS+ 99 20.58 +/- 0.38 0.257% * 1.6475% (0.06 0.02 0.02) = 0.429% HA PHE 55 - HN LYS+ 99 25.03 +/- 0.31 0.080% * 1.4259% (0.05 0.02 0.02) = 0.115% HA ALA 91 - HN LYS+ 99 22.69 +/- 0.40 0.144% * 0.3801% (0.01 0.02 0.02) = 0.055% Distance limit 4.29 A violated in 20 structures by 3.36 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.806, support = 4.79, residual support = 43.3: HN ALA 34 - HN LYS+ 33 2.56 +/- 0.04 62.453% * 79.5701% (0.90 4.72 47.62) = 87.047% kept HN GLN 32 - HN LYS+ 33 2.79 +/- 0.04 37.547% * 19.6942% (0.20 5.29 14.21) = 12.953% kept HN LEU 80 - HN LYS+ 33 17.63 +/- 0.53 0.001% * 0.3630% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 33 26.64 +/- 0.45 0.000% * 0.3728% (0.99 0.02 0.02) = 0.000% Distance limit 3.09 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 54.06) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 21.07 +/- 0.91 0.000% * 1.3134% (1.00 0.02 0.02) = 0.000% HN THR 23 - HD22 ASN 35 17.92 +/- 0.92 0.000% * 0.4490% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 21.61 +/- 0.54 0.000% * 0.9559% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HD22 ASN 35 20.90 +/- 0.94 0.000% * 0.4063% (0.31 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 30.70 +/- 1.12 0.000% * 1.2903% (0.98 0.02 0.02) = 0.000% Distance limit 2.66 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 = 45.3: T HN ASN 35 - HN GLU- 36 2.61 +/- 0.07 99.987% * 99.7030% (0.99 5.30 45.29) = 100.000% kept T HN LYS+ 99 - HN GLU- 36 11.77 +/- 0.45 0.012% * 0.0514% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HN GLU- 36 19.82 +/- 2.97 0.001% * 0.2456% (0.65 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.323, support = 3.71, residual support = 16.2: HN GLU- 36 - HN SER 37 2.48 +/- 0.08 88.060% * 36.3014% (0.25 3.97 19.27) = 81.437% kept HN THR 39 - HN SER 37 3.50 +/- 0.16 11.927% * 61.0898% (0.65 2.58 2.92) = 18.562% kept HN TRP 27 - HN SER 37 15.13 +/- 0.23 0.002% * 0.7264% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HN SER 37 11.93 +/- 1.41 0.010% * 0.0992% (0.14 0.02 0.02) = 0.000% HD1 TRP 87 - HN SER 37 18.38 +/- 0.45 0.001% * 0.4445% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN SER 37 17.82 +/- 0.50 0.001% * 0.2751% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 22.91 +/- 0.48 0.000% * 0.5035% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 27.09 +/- 0.64 0.000% * 0.5601% (0.76 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 350 (7.74, 7.88, 117.58 ppm): 8 chemical-shift based assignments, quality = 0.934, support = 4.62, residual support = 14.7: HN THR 39 - HN LYS+ 38 2.79 +/- 0.04 86.411% * 81.5221% (0.95 4.71 15.19) = 96.765% kept HN GLU- 36 - HN LYS+ 38 3.80 +/- 0.04 13.536% * 17.3991% (0.57 1.68 0.63) = 3.235% kept HN LYS+ 102 - HN LYS+ 38 10.31 +/- 1.41 0.047% * 0.1372% (0.38 0.02 0.02) = 0.000% HN TRP 27 - HN LYS+ 38 16.45 +/- 0.28 0.002% * 0.2794% (0.76 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 18.57 +/- 0.58 0.001% * 0.3375% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HN LYS+ 38 17.42 +/- 0.63 0.002% * 0.0495% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN LYS+ 38 23.07 +/- 0.38 0.000% * 0.1247% (0.34 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 27.09 +/- 0.75 0.000% * 0.1503% (0.41 0.02 0.02) = 0.000% Distance limit 3.33 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 = 42.8: O HA ASN 35 - HN GLU- 36 3.64 +/- 0.01 87.033% * 54.9140% (0.38 4.70 45.29) = 90.245% kept HA SER 37 - HN GLU- 36 5.04 +/- 0.08 12.464% * 41.4344% (0.38 3.55 19.27) = 9.752% kept HA LEU 40 - HN GLU- 36 9.99 +/- 0.22 0.207% * 0.6224% (1.00 0.02 0.02) = 0.002% HA LYS+ 99 - HN GLU- 36 9.69 +/- 0.41 0.256% * 0.1552% (0.25 0.02 0.02) = 0.001% HA SER 13 - HN GLU- 36 18.58 +/- 3.10 0.017% * 0.5887% (0.95 0.02 0.02) = 0.000% HA GLU- 15 - HN GLU- 36 15.89 +/- 1.34 0.015% * 0.5887% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN GLU- 36 18.98 +/- 0.67 0.004% * 0.2336% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 36 23.64 +/- 1.12 0.001% * 0.3274% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 36 27.46 +/- 0.51 0.000% * 0.6006% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 36 24.90 +/- 0.36 0.001% * 0.2790% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 36 27.59 +/- 0.45 0.000% * 0.2559% (0.41 0.02 0.02) = 0.000% Distance limit 4.21 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 2.82 +/- 0.02 99.999% * 99.2339% (0.69 5.47 82.85) = 100.000% kept HA LYS+ 66 - HN GLU- 36 21.87 +/- 0.43 0.000% * 0.3627% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 23.50 +/- 0.66 0.000% * 0.2989% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN GLU- 36 23.98 +/- 1.36 0.000% * 0.1045% (0.20 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 353 (4.42, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.77, residual support = 25.4: O HA SER 37 - HN SER 37 2.89 +/- 0.02 99.831% * 97.2916% (0.97 3.77 25.43) = 99.999% kept HA LEU 40 - HN SER 37 8.66 +/- 0.14 0.140% * 0.2811% (0.53 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 17.42 +/- 3.04 0.008% * 0.3879% (0.73 0.02 0.02) = 0.000% HA GLU- 15 - HN SER 37 14.59 +/- 1.37 0.008% * 0.3879% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 13.35 +/- 0.18 0.010% * 0.2395% (0.45 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 17.63 +/- 0.72 0.002% * 0.5156% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 24.75 +/- 0.28 0.000% * 0.5295% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 26.24 +/- 0.52 0.000% * 0.3670% (0.69 0.02 0.02) = 0.000% Distance limit 3.63 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 19.27) = 100.000% kept HA LYS+ 66 - HN SER 37 19.93 +/- 0.47 0.003% * 1.2976% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 37 24.49 +/- 0.56 0.001% * 0.3353% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.26, residual support = 8.5: O HA SER 37 - HN LYS+ 38 3.34 +/- 0.06 99.213% * 96.3809% (0.73 4.26 8.50) = 99.996% kept HA LEU 40 - HN LYS+ 38 7.58 +/- 0.09 0.734% * 0.5200% (0.84 0.02 0.02) = 0.004% HA GLU- 15 - HN LYS+ 38 15.95 +/- 1.33 0.010% * 0.6008% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN LYS+ 38 19.10 +/- 3.00 0.008% * 0.6008% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN LYS+ 38 13.01 +/- 0.16 0.029% * 0.1232% (0.20 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 18.48 +/- 0.66 0.004% * 0.4521% (0.73 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 25.10 +/- 0.24 0.001% * 0.4985% (0.80 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 38 20.67 +/- 1.11 0.002% * 0.1386% (0.22 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 26.31 +/- 0.43 0.000% * 0.5889% (0.95 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 38 26.56 +/- 0.36 0.000% * 0.0961% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 356 (4.09, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 0.632, residual support = 0.632: HA GLU- 36 - HN LYS+ 38 3.75 +/- 0.13 99.990% * 93.5619% (0.97 0.63 0.63) = 100.000% kept HA ALA 124 - HN LYS+ 38 20.63 +/- 1.40 0.004% * 1.4923% (0.49 0.02 0.02) = 0.000% HA LYS+ 66 - HN LYS+ 38 19.71 +/- 0.45 0.005% * 1.0458% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 38 25.05 +/- 0.68 0.001% * 2.7495% (0.90 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 38 30.82 +/- 0.55 0.000% * 1.1506% (0.38 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 357 (4.27, 7.75, 114.55 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 33.1: O HA THR 39 - HN THR 39 2.89 +/- 0.03 99.976% * 96.6329% (1.00 3.26 33.11) = 100.000% kept HA ILE 103 - HN THR 39 12.24 +/- 0.53 0.018% * 0.4299% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 17.00 +/- 0.17 0.002% * 0.3115% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 20.38 +/- 2.99 0.002% * 0.2882% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 23.20 +/- 0.42 0.000% * 0.4524% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 25.17 +/- 0.36 0.000% * 0.5868% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 24.21 +/- 0.47 0.000% * 0.3591% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 25.54 +/- 0.20 0.000% * 0.3591% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 31.82 +/- 0.27 0.000% * 0.5803% (0.98 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 358 (4.27, 8.88, 128.13 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.12, residual support = 24.1: O HA THR 39 - HN LEU 40 2.30 +/- 0.01 99.987% * 97.3115% (1.00 4.12 24.13) = 100.000% kept HA ILE 103 - HN LEU 40 10.63 +/- 0.39 0.011% * 0.3432% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.51 +/- 0.30 0.002% * 0.2487% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 20.01 +/- 0.50 0.000% * 0.3612% (0.76 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 21.85 +/- 2.75 0.000% * 0.2301% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 25.11 +/- 0.37 0.000% * 0.4685% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 23.77 +/- 0.36 0.000% * 0.2867% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 24.24 +/- 0.34 0.000% * 0.2867% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 29.18 +/- 0.38 0.000% * 0.4633% (0.98 0.02 0.02) = 0.000% Distance limit 3.02 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 = 5.37, residual support = 104.4: O HA LEU 40 - HN LEU 40 2.79 +/- 0.01 97.050% * 97.9506% (1.00 5.37 104.36) = 99.997% kept HA LYS+ 99 - HN LEU 40 5.20 +/- 0.42 2.639% * 0.0910% (0.25 0.02 14.06) = 0.003% HA ASN 35 - HN LEU 40 8.31 +/- 0.26 0.143% * 0.1369% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN LEU 40 8.32 +/- 0.06 0.139% * 0.1369% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 40 13.41 +/- 1.31 0.010% * 0.3451% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LEU 40 13.74 +/- 1.07 0.008% * 0.1919% (0.53 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 18.38 +/- 2.61 0.003% * 0.3451% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 40 13.88 +/- 0.71 0.007% * 0.1369% (0.38 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 19.95 +/- 0.52 0.001% * 0.3521% (0.97 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 20.51 +/- 0.46 0.001% * 0.1500% (0.41 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 20.89 +/- 0.31 0.001% * 0.1636% (0.45 0.02 0.02) = 0.000% Distance limit 3.98 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 = 4.21, residual support = 68.4: O HA VAL 41 - HN VAL 41 2.93 +/- 0.01 99.991% * 97.3119% (0.22 4.21 68.45) = 100.000% kept HA PHE 45 - HN VAL 41 14.29 +/- 0.19 0.008% * 1.5878% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 41 18.96 +/- 0.25 0.001% * 0.3206% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 41 22.94 +/- 0.21 0.000% * 0.7798% (0.38 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 361 (4.40, 9.02, 128.16 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.34, residual support = 12.5: O HA LEU 40 - HN VAL 41 2.23 +/- 0.02 90.400% * 97.4790% (1.00 4.34 12.53) = 99.988% kept HA LYS+ 99 - HN VAL 41 3.28 +/- 0.17 9.533% * 0.1119% (0.25 0.02 0.02) = 0.012% HA ASN 35 - HN VAL 41 7.70 +/- 0.32 0.056% * 0.1684% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN VAL 41 10.82 +/- 0.17 0.007% * 0.1684% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 14.95 +/- 1.11 0.001% * 0.4245% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN VAL 41 14.95 +/- 0.97 0.001% * 0.2361% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 41 14.62 +/- 0.46 0.001% * 0.1684% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 20.55 +/- 2.57 0.000% * 0.4245% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 19.09 +/- 0.33 0.000% * 0.4331% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 17.80 +/- 0.19 0.000% * 0.2012% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 18.43 +/- 0.37 0.000% * 0.1845% (0.41 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 362 (9.69, 9.02, 128.16 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 5.25, residual support = 30.3: T HN LEU 98 - HN VAL 41 3.01 +/- 0.23 100.000% *100.0000% (0.97 5.25 30.27) = 100.000% kept Distance limit 4.13 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 = 5.82: HA PHE 72 - HN VAL 42 3.20 +/- 0.40 100.000% *100.0000% (0.22 1.27 5.82) = 100.000% kept Distance limit 4.17 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 = 4.98, residual support = 22.8: O HA VAL 41 - HN VAL 42 2.19 +/- 0.01 99.993% * 97.7210% (0.22 4.98 22.82) = 100.000% kept HA PHE 45 - HN VAL 42 11.02 +/- 0.10 0.006% * 1.3461% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 42 16.58 +/- 0.33 0.001% * 0.2718% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 42 20.08 +/- 0.25 0.000% * 0.6611% (0.38 0.02 0.02) = 0.000% Distance limit 3.25 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 = 88.9: O HA VAL 42 - HN VAL 42 2.94 +/- 0.00 99.935% * 98.7547% (0.87 5.46 88.85) = 100.000% kept HA GLN 17 - HN VAL 42 11.08 +/- 0.48 0.036% * 0.1287% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN VAL 42 12.80 +/- 0.25 0.015% * 0.1287% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 16.31 +/- 0.30 0.003% * 0.2360% (0.57 0.02 0.02) = 0.000% HA THR 46 - HN VAL 42 14.38 +/- 0.15 0.007% * 0.1040% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 42 17.52 +/- 0.67 0.002% * 0.2864% (0.69 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 19.84 +/- 0.39 0.001% * 0.3616% (0.87 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.44, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.1, residual support = 42.2: O HA VAL 42 - HN VAL 43 2.21 +/- 0.01 99.986% * 98.8430% (1.00 5.10 42.19) = 100.000% kept HA THR 46 - HN VAL 43 11.12 +/- 0.09 0.006% * 0.2201% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 13.23 +/- 0.43 0.002% * 0.2514% (0.65 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 43 12.63 +/- 0.32 0.003% * 0.0969% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 43 13.63 +/- 0.57 0.002% * 0.1326% (0.34 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 16.69 +/- 0.20 0.001% * 0.2514% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 17.35 +/- 0.37 0.000% * 0.2045% (0.53 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.234, residual support = 0.234: HA LYS+ 74 - HN ASP- 44 3.82 +/- 0.41 98.795% * 67.1489% (0.28 0.23 0.23) = 99.904% kept HA VAL 41 - HN ASP- 44 8.42 +/- 0.24 1.076% * 4.0851% (0.20 0.02 0.02) = 0.066% HA MET 92 - HN ASP- 44 12.65 +/- 0.56 0.087% * 17.9057% (0.87 0.02 0.02) = 0.023% HA HIS 122 - HN ASP- 44 14.49 +/- 0.46 0.041% * 10.8603% (0.53 0.02 0.02) = 0.007% Distance limit 3.69 A violated in 7 structures by 0.24 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.7, residual support = 15.4: O HA VAL 43 - HN ASP- 44 2.19 +/- 0.01 99.980% * 99.0258% (0.87 3.70 15.38) = 100.000% kept HA LEU 71 - HN ASP- 44 9.67 +/- 0.19 0.014% * 0.3001% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 11.29 +/- 0.46 0.006% * 0.3001% (0.49 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 14.89 +/- 0.21 0.001% * 0.3740% (0.61 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 370 (4.30, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 3.78, residual support = 34.9: O HA ASP- 44 - HN ASP- 44 2.91 +/- 0.01 99.941% * 94.5262% (0.49 3.78 34.91) = 100.000% kept HB THR 77 - HN ASP- 44 11.85 +/- 0.21 0.022% * 0.4228% (0.41 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 44 12.22 +/- 0.25 0.018% * 0.3175% (0.31 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 44 15.66 +/- 0.42 0.004% * 1.0263% (1.00 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 14.96 +/- 0.23 0.005% * 0.7065% (0.69 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 17.46 +/- 1.34 0.003% * 1.0082% (0.98 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 44 14.73 +/- 0.34 0.006% * 0.4228% (0.41 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 23.39 +/- 2.03 0.000% * 1.0285% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 26.09 +/- 2.21 0.000% * 0.5411% (0.53 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 371 (8.02, 8.74, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.3, residual support = 27.2: T HN THR 94 - HN PHE 45 3.07 +/- 0.19 99.933% * 99.2856% (0.84 3.30 27.19) = 100.000% kept HN GLU- 79 - HN PHE 45 10.48 +/- 0.26 0.067% * 0.7144% (0.99 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 372 (6.84, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.92, residual support = 77.3: QD PHE 45 - HN PHE 45 2.01 +/- 0.12 99.998% * 98.3378% (0.53 4.92 77.28) = 100.000% kept HD2 HIS 122 - HN PHE 45 12.90 +/- 0.35 0.002% * 0.7328% (0.97 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 18.03 +/- 1.02 0.000% * 0.7183% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN PHE 45 18.65 +/- 0.97 0.000% * 0.2111% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 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 3.60 +/- 0.26 100.000% *100.0000% (1.00 1.89 1.89) = 100.000% kept Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 374 (4.86, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.99, residual support = 77.3: O HA PHE 45 - HN PHE 45 2.87 +/- 0.02 99.956% * 99.5678% (0.99 3.99 77.28) = 100.000% kept HA VAL 41 - HN PHE 45 11.67 +/- 0.12 0.022% * 0.2646% (0.53 0.02 0.02) = 0.000% HA ASP- 78 - HN PHE 45 12.04 +/- 0.21 0.018% * 0.0681% (0.14 0.02 0.02) = 0.000% HA HIS 122 - HN PHE 45 16.07 +/- 0.37 0.003% * 0.0995% (0.20 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 375 (4.29, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 12.9: O HA ASP- 44 - HN PHE 45 2.27 +/- 0.01 99.927% * 96.6704% (1.00 4.04 12.88) = 100.000% kept HB THR 77 - HN PHE 45 8.62 +/- 0.21 0.034% * 0.4745% (0.99 0.02 10.33) = 0.000% HA SER 85 - HN PHE 45 11.94 +/- 0.27 0.005% * 0.4745% (0.99 0.02 0.02) = 0.000% HA ALA 57 - HN PHE 45 9.18 +/- 0.32 0.024% * 0.0838% (0.18 0.02 0.02) = 0.000% HA ILE 103 - HN PHE 45 12.71 +/- 0.21 0.003% * 0.4528% (0.95 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 12.83 +/- 0.32 0.003% * 0.2904% (0.61 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 13.76 +/- 0.28 0.002% * 0.2146% (0.45 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 13.99 +/- 0.14 0.002% * 0.1968% (0.41 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 18.20 +/- 0.26 0.000% * 0.2519% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN PHE 45 21.38 +/- 1.30 0.000% * 0.1797% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 30.12 +/- 2.23 0.000% * 0.4777% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 27.36 +/- 2.04 0.000% * 0.2330% (0.49 0.02 0.02) = 0.000% Distance limit 3.04 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 4.04 +/- 0.14 99.835% * 94.4447% (0.22 4.42 12.49) = 99.999% kept HE22 GLN 90 - HN THR 46 12.71 +/- 1.19 0.121% * 0.2961% (0.15 0.02 0.02) = 0.000% HD2 HIS 122 - HN THR 46 16.90 +/- 0.32 0.019% * 1.8156% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN THR 46 17.98 +/- 1.37 0.015% * 1.1641% (0.61 0.02 0.02) = 0.000% HE22 GLN 116 - HN THR 46 20.81 +/- 1.21 0.006% * 1.8522% (0.97 0.02 0.02) = 0.000% HE22 GLN 32 - HN THR 46 23.12 +/- 1.18 0.003% * 0.4273% (0.22 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.74, residual support = 3.95: HA ASP- 76 - HN THR 46 2.94 +/- 0.48 99.998% * 98.8093% (0.53 2.74 3.95) = 100.000% kept HA LEU 67 - HN THR 46 18.85 +/- 0.62 0.002% * 1.1907% (0.87 0.02 0.02) = 0.000% Distance limit 4.02 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 2.31 +/- 0.03 99.950% * 99.5063% (0.76 3.97 12.49) = 100.000% kept HA ASP- 78 - HN THR 46 8.37 +/- 0.24 0.045% * 0.2463% (0.38 0.02 0.02) = 0.000% HA THR 23 - HN THR 46 12.46 +/- 0.57 0.004% * 0.1013% (0.15 0.02 0.02) = 0.000% HA VAL 41 - HN THR 46 14.85 +/- 0.17 0.001% * 0.1461% (0.22 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 379 (4.44, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 3.25, residual support = 34.5: O HA THR 46 - HN THR 46 2.95 +/- 0.00 99.350% * 96.4272% (0.57 3.25 34.52) = 99.997% kept HA GLN 90 - HN THR 46 7.53 +/- 1.48 0.564% * 0.3576% (0.34 0.02 0.02) = 0.002% HA VAL 42 - HN THR 46 12.11 +/- 0.11 0.021% * 1.0460% (1.00 0.02 0.02) = 0.000% HA ALA 110 - HN THR 46 10.42 +/- 0.27 0.051% * 0.2614% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN THR 46 13.98 +/- 0.33 0.009% * 0.5515% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 15.34 +/- 0.66 0.005% * 0.6782% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 24.93 +/- 0.39 0.000% * 0.6782% (0.65 0.02 0.02) = 0.000% Distance limit 3.94 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 = 3.27, residual support = 11.6: HN THR 77 - HN THR 46 3.16 +/- 0.22 100.000% *100.0000% (1.00 3.27 11.61) = 100.000% kept Distance limit 4.67 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 = 0.79, support = 2.02, residual support = 11.0: HA CYS 50 - HN ALA 47 2.48 +/- 0.12 72.594% * 37.7440% (0.73 1.81 12.16) = 62.367% kept O HA ALA 47 - HN ALA 47 2.92 +/- 0.02 27.146% * 60.9034% (0.90 2.36 8.95) = 37.632% kept HA TRP 49 - HN ALA 47 6.52 +/- 0.14 0.218% * 0.3022% (0.53 0.02 17.06) = 0.001% HA1 GLY 109 - HN ALA 47 9.05 +/- 0.55 0.034% * 0.3945% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN ALA 47 11.91 +/- 0.99 0.007% * 0.4599% (0.80 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 47 14.89 +/- 0.61 0.002% * 0.1959% (0.34 0.02 0.02) = 0.000% Distance limit 3.86 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 2.49 +/- 0.09 99.881% * 96.2247% (0.57 3.07 12.68) = 100.000% kept HA GLN 90 - HN ALA 47 8.93 +/- 1.44 0.063% * 0.3778% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 47 9.16 +/- 0.47 0.042% * 0.2762% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN ALA 47 11.30 +/- 0.41 0.012% * 0.5828% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 15.55 +/- 0.08 0.002% * 1.1053% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 17.38 +/- 0.74 0.001% * 0.7166% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 28.93 +/- 0.41 0.000% * 0.7166% (0.65 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.829, support = 4.35, residual support = 14.3: T HN TRP 49 - HN SER 48 2.71 +/- 0.06 88.615% * 80.9809% (0.84 4.44 14.69) = 97.112% kept HN CYS 50 - HN SER 48 3.82 +/- 0.06 11.379% * 18.7530% (0.61 1.42 0.02) = 2.888% kept HN VAL 83 - HN SER 48 13.81 +/- 0.65 0.005% * 0.0865% (0.20 0.02 0.02) = 0.000% HE22 GLN 30 - HN SER 48 19.84 +/- 1.03 0.001% * 0.1796% (0.41 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 387 (4.57, 9.44, 119.76 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 2.22, residual support = 6.28: O HA ALA 47 - HN SER 48 2.35 +/- 0.01 98.621% * 96.9996% (0.90 2.22 6.28) = 99.991% kept HA CYS 50 - HN SER 48 5.55 +/- 0.07 0.575% * 0.7072% (0.73 0.02 0.02) = 0.004% HA TRP 49 - HN SER 48 5.27 +/- 0.05 0.790% * 0.5124% (0.53 0.02 14.69) = 0.004% HA1 GLY 109 - HN SER 48 11.06 +/- 0.80 0.010% * 0.6689% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN SER 48 14.04 +/- 1.12 0.002% * 0.7798% (0.80 0.02 0.02) = 0.000% HA CYS 21 - HN SER 48 15.75 +/- 0.81 0.001% * 0.3322% (0.34 0.02 0.02) = 0.000% Distance limit 3.14 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 = 4.51, residual support = 70.9: HD1 TRP 49 - HN TRP 49 1.78 +/- 0.07 99.997% * 98.1445% (0.92 4.51 70.95) = 100.000% kept QE PHE 95 - HN TRP 49 12.48 +/- 0.47 0.001% * 0.3049% (0.65 0.02 0.02) = 0.000% HD2 HIS 22 - HN TRP 49 14.48 +/- 1.12 0.000% * 0.3774% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 49 12.38 +/- 0.75 0.001% * 0.1175% (0.25 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 17.03 +/- 0.69 0.000% * 0.3237% (0.69 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 23.20 +/- 0.33 0.000% * 0.4619% (0.98 0.02 0.02) = 0.000% HE3 TRP 27 - HN TRP 49 18.88 +/- 0.52 0.000% * 0.0933% (0.20 0.02 0.02) = 0.000% HD21 ASN 35 - HN TRP 49 29.74 +/- 1.09 0.000% * 0.1769% (0.38 0.02 0.02) = 0.000% Distance limit 3.65 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 = 4.44, residual support = 14.7: T HN SER 48 - HN TRP 49 2.71 +/- 0.06 100.000% *100.0000% (0.84 4.44 14.69) = 100.000% kept Distance limit 3.70 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 = 0.971, support = 1.61, residual support = 6.29: O HA CYS 50 - HN CYS 50 2.21 +/- 0.01 91.109% * 40.8092% (0.98 1.54 6.72) = 91.617% kept O HA TRP 49 - HN CYS 50 3.49 +/- 0.05 5.895% * 57.5605% (0.87 2.45 1.63) = 8.361% kept HA ALA 47 - HN CYS 50 3.91 +/- 0.06 2.988% * 0.3069% (0.57 0.02 12.16) = 0.023% HA1 GLY 109 - HN CYS 50 10.86 +/- 0.59 0.007% * 0.5231% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN CYS 50 14.29 +/- 0.93 0.001% * 0.2430% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN CYS 50 16.84 +/- 0.57 0.000% * 0.3723% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 50 26.92 +/- 0.32 0.000% * 0.1849% (0.34 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.853, support = 4.17, residual support = 61.2: O HA TRP 49 - HN TRP 49 2.93 +/- 0.02 74.869% * 46.2513% (0.87 4.41 70.95) = 84.265% kept HA CYS 50 - HN TRP 49 4.09 +/- 0.15 10.450% * 31.4723% (0.98 2.65 1.63) = 8.003% kept HA ALA 47 - HN TRP 49 3.86 +/- 0.12 14.652% * 21.6856% (0.57 3.17 17.06) = 7.732% kept HA1 GLY 109 - HN TRP 49 11.47 +/- 0.71 0.022% * 0.2335% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 14.95 +/- 1.01 0.005% * 0.1085% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 17.34 +/- 0.60 0.002% * 0.1662% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN TRP 49 27.62 +/- 0.44 0.000% * 0.0825% (0.34 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 392 (7.36, 11.10, 134.86 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 1.77, residual support = 70.9: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 99.986% * 96.5750% (0.92 1.77 70.95) = 100.000% kept QE PHE 95 - HE1 TRP 49 12.12 +/- 0.85 0.012% * 0.2625% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE1 TRP 49 16.96 +/- 1.35 0.002% * 1.1686% (0.99 0.02 0.02) = 0.000% HN THR 23 - HE1 TRP 49 18.85 +/- 0.90 0.001% * 0.2940% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 24.07 +/- 0.47 0.000% * 0.7151% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 29.95 +/- 1.13 0.000% * 0.9848% (0.84 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 393 (4.58, 9.57, 121.38 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 1.39, residual support = 1.35: O HA CYS 50 - HN GLY 51 3.03 +/- 0.06 84.805% * 94.6145% (0.98 1.39 1.36) = 99.779% kept HA TRP 49 - HN GLY 51 4.11 +/- 0.09 13.842% * 1.2056% (0.87 0.02 0.02) = 0.208% HA ALA 47 - HN GLY 51 6.11 +/- 0.25 1.302% * 0.7868% (0.57 0.02 0.02) = 0.013% HA1 GLY 109 - HN GLY 51 10.83 +/- 0.55 0.043% * 1.3413% (0.97 0.02 0.02) = 0.001% HA VAL 108 - HN GLY 51 14.69 +/- 0.76 0.007% * 0.6231% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 19.38 +/- 0.54 0.001% * 0.9547% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 51 28.34 +/- 0.25 0.000% * 0.4741% (0.34 0.02 0.02) = 0.000% Distance limit 3.94 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 = 3.22, residual support = 9.36: O HA1 GLY 51 - HN GLY 51 2.25 +/- 0.01 99.967% * 97.2208% (0.92 3.22 9.36) = 100.000% kept HA ALA 57 - HN GLY 51 9.84 +/- 0.21 0.015% * 0.6480% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN GLY 51 9.88 +/- 0.46 0.015% * 0.1818% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 15.09 +/- 0.74 0.001% * 0.4996% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HN GLY 51 13.57 +/- 0.16 0.002% * 0.1455% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 51 17.94 +/- 0.39 0.000% * 0.1818% (0.28 0.02 0.02) = 0.000% HA SER 117 - HN GLY 51 22.63 +/- 0.32 0.000% * 0.2018% (0.31 0.02 0.02) = 0.000% HA ILE 103 - HN GLY 51 24.61 +/- 0.19 0.000% * 0.2454% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 29.66 +/- 0.37 0.000% * 0.5461% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN GLY 51 37.11 +/- 2.00 0.000% * 0.1294% (0.20 0.02 0.02) = 0.000% Distance limit 4.13 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 = 5.45, residual support = 30.7: T HN ARG+ 54 - HN CYS 53 2.69 +/- 0.05 99.990% * 99.1802% (0.98 5.45 30.67) = 100.000% kept T HN ASP- 62 - HN CYS 53 12.61 +/- 0.24 0.010% * 0.2696% (0.73 0.02 0.02) = 0.000% HN LEU 31 - HN CYS 53 23.61 +/- 0.53 0.000% * 0.2402% (0.65 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYS 53 29.69 +/- 0.26 0.000% * 0.3101% (0.84 0.02 0.02) = 0.000% Distance limit 3.52 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 = 5.45, residual support = 30.7: T HN CYS 53 - HN ARG+ 54 2.69 +/- 0.05 99.988% * 99.1642% (0.85 5.45 30.67) = 100.000% kept T HN CYS 53 - HN ASP- 62 12.61 +/- 0.24 0.010% * 0.0681% (0.16 0.02 0.02) = 0.000% HN LEU 80 - HN ARG+ 54 19.11 +/- 1.31 0.001% * 0.2787% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 20.11 +/- 0.46 0.001% * 0.0430% (0.10 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 27.00 +/- 0.42 0.000% * 0.2297% (0.54 0.02 0.02) = 0.000% HN THR 26 - HN ARG+ 54 25.16 +/- 0.56 0.000% * 0.1384% (0.32 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 21.67 +/- 1.06 0.000% * 0.0521% (0.12 0.02 0.02) = 0.000% HN THR 26 - HN ASP- 62 23.59 +/- 0.44 0.000% * 0.0259% (0.06 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.266, support = 0.0196, residual support = 0.0196: HN GLN 17 - HN ASP- 62 12.44 +/- 0.44 61.741% * 4.3392% (0.10 0.02 0.02) = 42.003% kept HD21 ASN 69 - HN ASP- 62 14.19 +/- 0.96 29.271% * 5.8573% (0.14 0.02 0.02) = 26.880% kept HN TRP 87 - HN ARG+ 54 20.43 +/- 0.29 3.180% * 29.7440% (0.69 0.02 0.02) = 14.827% kept HN GLN 17 - HN ARG+ 54 20.94 +/- 0.53 2.738% * 23.1904% (0.54 0.02 0.02) = 9.954% kept HD21 ASN 69 - HN ARG+ 54 25.16 +/- 0.76 0.906% * 31.3037% (0.72 0.02 0.02) = 4.447% kept HN TRP 87 - HN ASP- 62 21.79 +/- 0.44 2.165% * 5.5654% (0.13 0.02 0.02) = 1.889% Distance limit 3.86 A violated in 20 structures by 7.65 A, eliminated. Peak unassigned. Peak 400 (7.83, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 3.94, residual support = 15.0: HN PHE 55 - HN ILE 56 2.24 +/- 0.05 99.901% * 99.1179% (0.95 3.94 14.97) = 100.000% kept HN ASP- 62 - HN ILE 56 9.21 +/- 0.16 0.021% * 0.1640% (0.31 0.02 0.02) = 0.000% HN LEU 31 - HZ2 TRP 87 7.89 +/- 0.26 0.054% * 0.0087% (0.02 0.02 2.22) = 0.000% HN ALA 88 - HZ2 TRP 87 9.08 +/- 0.05 0.023% * 0.0200% (0.04 0.02 4.97) = 0.000% HN ALA 88 - HN ILE 56 19.34 +/- 0.48 0.000% * 0.4610% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HN ILE 56 23.94 +/- 0.65 0.000% * 0.1995% (0.38 0.02 0.02) = 0.000% HN PHE 55 - HZ2 TRP 87 23.01 +/- 0.66 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HZ2 TRP 87 20.09 +/- 0.65 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% Distance limit 3.69 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 = 25.6: HN ALA 57 - HN ILE 56 2.38 +/- 0.14 99.980% * 98.8726% (0.87 4.52 25.55) = 100.000% kept HE21 GLN 116 - HN ILE 56 11.22 +/- 1.68 0.014% * 0.4034% (0.80 0.02 0.02) = 0.000% HN ALA 120 - HN ILE 56 14.40 +/- 0.24 0.002% * 0.2071% (0.41 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 56 18.11 +/- 1.50 0.001% * 0.4518% (0.90 0.02 0.02) = 0.000% HE21 GLN 90 - HZ2 TRP 87 14.50 +/- 1.40 0.003% * 0.0196% (0.04 0.02 0.02) = 0.000% HN ALA 57 - HZ2 TRP 87 21.50 +/- 0.59 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% HN ALA 120 - HZ2 TRP 87 21.57 +/- 0.51 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% HE21 GLN 116 - HZ2 TRP 87 24.37 +/- 0.84 0.000% * 0.0175% (0.03 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 402 (4.41, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.154, support = 5.05, residual support = 112.0: O HA ILE 56 - HN ILE 56 2.93 +/- 0.01 99.041% * 85.3849% (0.15 5.05 112.03) = 99.982% kept HA PRO 58 - HN ILE 56 7.14 +/- 0.12 0.474% * 2.0732% (0.95 0.02 0.18) = 0.012% HA THR 46 - HN ILE 56 7.83 +/- 0.38 0.286% * 1.7549% (0.80 0.02 0.02) = 0.006% HA GLN 17 - HN ILE 56 17.06 +/- 0.58 0.003% * 1.5914% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HZ2 TRP 87 8.78 +/- 0.58 0.149% * 0.0188% (0.01 0.02 0.02) = 0.000% HA LEU 40 - HZ2 TRP 87 11.42 +/- 0.39 0.029% * 0.0794% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HN ILE 56 15.82 +/- 0.42 0.004% * 0.4337% (0.20 0.02 0.02) = 0.000% HA LEU 40 - HN ILE 56 21.84 +/- 0.44 0.001% * 1.8306% (0.84 0.02 0.02) = 0.000% HA GLU- 15 - HN ILE 56 22.46 +/- 0.49 0.000% * 2.1150% (0.97 0.02 0.02) = 0.000% HA LEU 123 - HN ILE 56 19.03 +/- 0.33 0.001% * 0.4879% (0.22 0.02 0.02) = 0.000% HA THR 46 - HZ2 TRP 87 15.69 +/- 0.51 0.004% * 0.0762% (0.03 0.02 0.02) = 0.000% HA SER 13 - HN ILE 56 28.81 +/- 0.94 0.000% * 2.1150% (0.97 0.02 0.02) = 0.000% HA SER 37 - HZ2 TRP 87 16.50 +/- 0.48 0.003% * 0.0691% (0.03 0.02 0.02) = 0.000% HA SER 37 - HN ILE 56 29.87 +/- 0.46 0.000% * 1.5914% (0.73 0.02 0.02) = 0.000% HA GLU- 15 - HZ2 TRP 87 19.64 +/- 1.22 0.001% * 0.0918% (0.04 0.02 0.02) = 0.000% HA GLN 17 - HZ2 TRP 87 19.33 +/- 0.58 0.001% * 0.0691% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HZ2 TRP 87 22.53 +/- 0.58 0.000% * 0.0900% (0.04 0.02 0.02) = 0.000% HA SER 13 - HZ2 TRP 87 24.93 +/- 2.59 0.000% * 0.0918% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HZ2 TRP 87 20.10 +/- 0.55 0.001% * 0.0147% (0.01 0.02 0.02) = 0.000% HA LEU 123 - HZ2 TRP 87 22.84 +/- 0.85 0.000% * 0.0212% (0.01 0.02 0.02) = 0.000% Distance limit 3.60 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 = 25.6: HN ILE 56 - HN ALA 57 2.38 +/- 0.14 99.938% * 98.3645% (0.98 4.52 25.55) = 100.000% kept HN LEU 63 - HN ALA 57 8.93 +/- 0.15 0.038% * 0.4094% (0.92 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 57 9.71 +/- 0.22 0.023% * 0.3978% (0.90 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 57 20.02 +/- 0.53 0.000% * 0.3978% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 57 21.50 +/- 0.59 0.000% * 0.0777% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 57 23.81 +/- 0.74 0.000% * 0.1369% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 57 29.72 +/- 1.32 0.000% * 0.2159% (0.49 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.468, support = 3.69, residual support = 15.3: T HN PHE 60 - HN PHE 59 2.82 +/- 0.06 99.774% * 98.6506% (0.47 3.69 15.26) = 100.000% kept HN GLN 116 - HN PHE 59 8.21 +/- 0.36 0.171% * 0.1544% (0.14 0.02 0.02) = 0.000% T HN THR 118 - HN PHE 59 9.90 +/- 0.22 0.054% * 0.3309% (0.29 0.02 6.17) = 0.000% T HN GLU- 15 - HN PHE 59 20.73 +/- 0.69 0.001% * 0.8641% (0.76 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.312, support = 4.2, residual support = 49.1: O HA PHE 59 - HN PHE 59 2.76 +/- 0.01 69.703% * 66.7393% (0.24 4.87 55.04) = 83.720% kept HA ILE 56 - HN PHE 59 3.18 +/- 0.08 30.277% * 29.8763% (0.69 0.75 18.65) = 16.279% kept HA ASP- 113 - HN PHE 59 11.45 +/- 0.36 0.014% * 0.7967% (0.69 0.02 0.02) = 0.000% HA LEU 123 - HN PHE 59 13.98 +/- 0.35 0.004% * 0.7113% (0.62 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 59 20.35 +/- 0.32 0.000% * 0.8805% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HN PHE 59 18.63 +/- 0.41 0.001% * 0.1758% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 59 25.04 +/- 0.46 0.000% * 0.8201% (0.71 0.02 0.02) = 0.000% Distance limit 3.33 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 2.88 +/- 0.01 99.874% * 96.4499% (0.76 4.21 23.20) = 99.999% kept HA1 GLY 51 - HN ALA 57 9.65 +/- 0.10 0.071% * 0.5875% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 57 10.36 +/- 0.32 0.047% * 0.3153% (0.53 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 15.00 +/- 0.62 0.005% * 0.3635% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 20.09 +/- 0.68 0.001% * 0.5940% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 20.81 +/- 0.33 0.001% * 0.4352% (0.73 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 21.25 +/- 0.33 0.001% * 0.3635% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 24.07 +/- 0.50 0.000% * 0.5993% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 33.01 +/- 1.72 0.000% * 0.2917% (0.49 0.02 0.02) = 0.000% Distance limit 3.51 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 = 25.5: O HA ILE 56 - HN ALA 57 3.15 +/- 0.04 93.416% * 68.5208% (0.99 4.34 25.55) = 97.014% kept HA PRO 58 - HN ALA 57 4.90 +/- 0.05 6.559% * 30.0298% (0.34 5.52 24.03) = 2.985% kept HA ASP- 113 - HN ALA 57 13.06 +/- 0.27 0.018% * 0.1805% (0.57 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 18.07 +/- 0.33 0.003% * 0.3182% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 22.89 +/- 0.29 0.001% * 0.2860% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 21.30 +/- 0.38 0.001% * 0.1552% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 57 20.80 +/- 0.52 0.001% * 0.0984% (0.31 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 27.08 +/- 0.47 0.000% * 0.3126% (0.98 0.02 0.02) = 0.000% HA SER 13 - HN ALA 57 27.06 +/- 0.94 0.000% * 0.0984% (0.31 0.02 0.02) = 0.000% Distance limit 4.18 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 = 4.74, residual support = 40.8: T HN PHE 60 - HN ALA 61 2.85 +/- 0.07 99.966% * 98.9457% (0.61 4.74 40.84) = 100.000% kept T HN THR 118 - HN ALA 61 12.74 +/- 0.19 0.013% * 0.2585% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HN ALA 61 12.03 +/- 0.33 0.018% * 0.1206% (0.18 0.02 0.02) = 0.000% T HN GLU- 15 - HN ALA 61 16.53 +/- 0.70 0.003% * 0.6752% (0.98 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.556, support = 4.67, residual support = 38.2: QD PHE 60 - HN ALA 61 3.03 +/- 0.51 86.781% * 66.2247% (0.57 4.77 40.84) = 93.564% kept HN PHE 59 - HN ALA 61 4.40 +/- 0.09 12.046% * 32.7789% (0.41 3.25 0.21) = 6.428% kept HN LYS+ 66 - HN ALA 61 7.36 +/- 0.13 0.537% * 0.4811% (0.98 0.02 0.02) = 0.004% QE PHE 59 - HN ALA 61 7.07 +/- 0.46 0.635% * 0.3930% (0.80 0.02 0.21) = 0.004% HN LYS+ 81 - HN ALA 61 21.16 +/- 0.54 0.001% * 0.1224% (0.25 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.75, residual support = 0.746: HA PRO 58 - HN ALA 61 3.64 +/- 0.11 96.085% * 86.4891% (0.97 0.75 0.75) = 99.953% kept HA ILE 56 - HN ALA 61 6.41 +/- 0.12 3.312% * 0.9826% (0.41 0.02 0.02) = 0.039% HA THR 46 - HN ALA 61 9.90 +/- 0.34 0.252% * 1.0716% (0.45 0.02 0.02) = 0.003% HA GLN 17 - HN ALA 61 9.72 +/- 0.55 0.290% * 0.8970% (0.38 0.02 0.02) = 0.003% HA GLU- 15 - HN ALA 61 15.34 +/- 0.57 0.018% * 2.2610% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 61 14.66 +/- 0.35 0.023% * 1.2575% (0.53 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 61 16.89 +/- 0.29 0.010% * 2.3901% (1.00 0.02 0.02) = 0.000% HA SER 13 - HN ALA 61 21.75 +/- 0.99 0.002% * 2.2610% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 61 18.91 +/- 0.21 0.005% * 0.5960% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 61 22.78 +/- 0.41 0.002% * 0.8970% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 61 23.85 +/- 0.59 0.001% * 0.8970% (0.38 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 411 (4.28, 7.72, 117.18 ppm): 12 chemical-shift based assignments, quality = 0.411, support = 2.0, residual support = 2.0: HA ALA 57 - HN ALA 61 3.98 +/- 0.18 98.865% * 84.4479% (0.41 2.00 2.00) = 99.976% kept HA ASP- 44 - HN ALA 61 8.59 +/- 0.30 1.026% * 1.7839% (0.87 0.02 0.02) = 0.022% HA1 GLY 51 - HN ALA 61 14.51 +/- 0.15 0.043% * 1.4934% (0.73 0.02 0.02) = 0.001% HB THR 77 - HN ALA 61 16.61 +/- 0.48 0.020% * 1.8984% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 61 18.31 +/- 0.24 0.011% * 2.0158% (0.98 0.02 0.02) = 0.000% HA THR 39 - HN ALA 61 19.07 +/- 0.55 0.009% * 1.7178% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 61 20.11 +/- 0.63 0.006% * 1.8444% (0.90 0.02 0.02) = 0.000% HA SER 85 - HN ALA 61 21.89 +/- 0.35 0.004% * 1.8984% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 61 18.32 +/- 0.93 0.011% * 0.3173% (0.15 0.02 0.02) = 0.000% HA MET 11 - HN ALA 61 27.61 +/- 1.70 0.001% * 1.7178% (0.84 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 61 23.71 +/- 0.34 0.002% * 0.4070% (0.20 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 61 24.53 +/- 1.45 0.002% * 0.4579% (0.22 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 412 (7.86, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.86, residual support = 42.5: T HN ASP- 62 - HN LEU 63 2.50 +/- 0.06 99.988% * 99.0581% (0.98 5.86 42.51) = 100.000% kept HN ARG+ 54 - HN LEU 63 13.38 +/- 0.16 0.004% * 0.3183% (0.92 0.02 0.02) = 0.000% HN PHE 55 - HN LEU 63 12.39 +/- 0.16 0.007% * 0.1294% (0.38 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 18.90 +/- 0.49 0.001% * 0.3262% (0.95 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 20.51 +/- 0.41 0.000% * 0.1679% (0.49 0.02 0.02) = 0.000% Distance limit 3.53 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 = 6.94, residual support = 54.1: T HN ALA 64 - HN LEU 63 2.74 +/- 0.12 100.000% *100.0000% (0.97 6.94 54.05) = 100.000% kept Distance limit 3.37 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 = 4.15, residual support = 26.6: T HN LYS+ 65 - HN ALA 64 2.56 +/- 0.13 100.000% *100.0000% (0.97 4.15 26.62) = 100.000% kept Distance limit 3.56 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 = 6.94, residual support = 54.1: HN LEU 63 - HN ALA 64 2.74 +/- 0.12 99.978% * 99.0215% (0.99 6.94 54.05) = 100.000% kept HN ILE 56 - HN ALA 64 12.04 +/- 0.28 0.014% * 0.2723% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 14.93 +/- 0.46 0.004% * 0.1746% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 17.12 +/- 0.63 0.002% * 0.1183% (0.41 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 19.65 +/- 0.48 0.001% * 0.1746% (0.61 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 19.74 +/- 0.50 0.001% * 0.1746% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 64 22.37 +/- 1.10 0.000% * 0.0641% (0.22 0.02 0.02) = 0.000% Distance limit 3.74 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 = 4.15, residual support = 26.6: T HN ALA 64 - HN LYS+ 65 2.56 +/- 0.13 100.000% *100.0000% (0.67 4.15 26.62) = 100.000% kept Distance limit 3.44 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 = 6.23, residual support = 27.0: HN LYS+ 66 - HN LYS+ 65 2.47 +/- 0.12 99.359% * 99.3400% (0.68 6.23 26.97) = 99.999% kept QD PHE 60 - HN LYS+ 65 6.06 +/- 0.24 0.503% * 0.1843% (0.39 0.02 0.02) = 0.001% QE PHE 59 - HN LYS+ 65 8.07 +/- 0.36 0.087% * 0.2607% (0.55 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 65 8.78 +/- 0.08 0.051% * 0.1338% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HN LYS+ 65 23.89 +/- 0.51 0.000% * 0.0812% (0.17 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.75, residual support = 3.26: HA ASP- 62 - HN LYS+ 65 3.35 +/- 0.18 99.989% * 95.0307% (0.67 0.75 3.26) = 100.000% kept HA SER 117 - HN LYS+ 65 16.11 +/- 0.40 0.009% * 1.9068% (0.50 0.02 0.02) = 0.000% HB THR 26 - HN LYS+ 65 20.86 +/- 0.49 0.002% * 2.6026% (0.68 0.02 0.02) = 0.000% HA SER 82 - HN LYS+ 65 26.70 +/- 0.52 0.000% * 0.4599% (0.12 0.02 0.02) = 0.000% Distance limit 4.06 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 = 6.23, residual support = 27.0: T HN LYS+ 65 - HN LYS+ 66 2.47 +/- 0.12 100.000% *100.0000% (0.97 6.23 26.97) = 100.000% kept Distance limit 3.21 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 = 4.99, residual support = 112.1: O HA LYS+ 66 - HN LYS+ 66 2.88 +/- 0.04 99.999% * 99.7554% (0.97 4.99 112.15) = 100.000% kept HA GLU- 36 - HN LYS+ 66 22.68 +/- 0.45 0.000% * 0.1413% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 66 24.88 +/- 0.42 0.000% * 0.1033% (0.25 0.02 0.02) = 0.000% Distance limit 3.49 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 = 39.4: HD22 ASN 28 - HE3 TRP 27 4.80 +/- 0.26 99.983% * 11.1670% (0.08 0.02 39.50) = 99.863% kept HD22 ASN 28 - HN LEU 67 20.43 +/- 0.47 0.017% * 88.8330% (0.61 0.02 0.02) = 0.137% Distance limit 4.45 A violated in 8 structures by 0.35 A, eliminated. Peak unassigned. Peak 422 (4.99, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.05, residual support = 60.5: O HA LEU 67 - HN LEU 67 2.85 +/- 0.17 99.966% * 99.8756% (1.00 6.05 60.46) = 100.000% kept HA ASP- 76 - HE3 TRP 27 11.13 +/- 0.40 0.030% * 0.0093% (0.03 0.02 0.02) = 0.000% HA LEU 67 - HE3 TRP 27 16.46 +/- 0.60 0.003% * 0.0415% (0.13 0.02 0.02) = 0.000% HA ASP- 76 - HN LEU 67 18.98 +/- 0.24 0.001% * 0.0737% (0.22 0.02 0.02) = 0.000% Distance limit 3.82 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 = 9.96: O HA LYS+ 66 - HN LEU 67 3.46 +/- 0.09 99.928% * 99.6376% (0.97 4.48 9.96) = 100.000% kept HA LYS+ 81 - HE3 TRP 27 12.41 +/- 0.56 0.050% * 0.0145% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 67 20.46 +/- 0.46 0.002% * 0.1573% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HE3 TRP 27 14.97 +/- 0.21 0.016% * 0.0198% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 TRP 27 19.50 +/- 0.29 0.003% * 0.0559% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 67 24.63 +/- 0.42 0.001% * 0.1150% (0.25 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 424 (7.97, 8.82, 114.58 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 4.26, residual support = 28.0: T HN VAL 70 - HN ASN 69 2.27 +/- 0.33 99.999% * 99.8334% (0.87 4.26 28.01) = 100.000% kept HN LYS+ 33 - HN ASN 69 15.15 +/- 0.59 0.001% * 0.1666% (0.31 0.02 0.02) = 0.000% Distance limit 3.39 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 = 5.55, residual support = 61.5: O HA ASN 69 - HN ASN 69 2.87 +/- 0.05 99.989% * 99.3653% (0.76 5.55 61.49) = 100.000% kept HA VAL 43 - HN ASN 69 13.29 +/- 0.37 0.010% * 0.2282% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 22.14 +/- 0.30 0.000% * 0.4066% (0.87 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 426 (6.65, 7.68, 113.30 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 61.5: O T HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 100.000% * 99.4499% (0.52 3.25 61.49) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 13.91 +/- 1.47 0.000% * 0.4024% (0.34 0.02 0.02) = 0.000% HN TRP 49 - HD21 ASN 69 28.59 +/- 0.71 0.000% * 0.1477% (0.12 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 427 (7.69, 6.66, 113.30 ppm): 4 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 61.5: O HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.999% * 98.5198% (0.52 3.25 61.49) = 100.000% kept HN GLN 17 - HD22 ASN 69 11.94 +/- 1.02 0.001% * 0.6557% (0.56 0.02 0.02) = 0.000% HE3 TRP 87 - HD22 ASN 69 19.83 +/- 1.27 0.000% * 0.2028% (0.17 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 24.46 +/- 1.26 0.000% * 0.6217% (0.53 0.02 0.02) = 0.000% Distance limit 2.56 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 = 41.7: QE PHE 72 - HN VAL 70 3.88 +/- 0.62 99.986% * 97.1675% (0.45 1.50 41.73) = 100.000% kept HD22 ASN 28 - HN VAL 70 17.99 +/- 0.55 0.014% * 2.8325% (0.98 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 1 structures by 0.03 A, kept. Peak 429 (8.81, 7.98, 124.64 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.26, residual support = 28.0: T HN ASN 69 - HN VAL 70 2.27 +/- 0.33 99.993% * 99.1971% (0.76 4.26 28.01) = 100.000% kept HN ASP- 44 - HN VAL 70 12.11 +/- 0.20 0.006% * 0.1205% (0.20 0.02 0.02) = 0.000% HN ASN 28 - HN VAL 70 18.18 +/- 0.48 0.001% * 0.5758% (0.95 0.02 0.02) = 0.000% HN GLU- 25 - HN VAL 70 22.23 +/- 0.46 0.000% * 0.1066% (0.18 0.02 0.02) = 0.000% Distance limit 3.33 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 = 28.0: O HA ASN 69 - HN VAL 70 3.23 +/- 0.28 99.938% * 99.0420% (0.87 3.73 28.01) = 100.000% kept HA VAL 43 - HN VAL 70 11.32 +/- 0.39 0.060% * 0.3947% (0.65 0.02 0.02) = 0.000% HA HIS 22 - HN VAL 70 20.16 +/- 0.49 0.002% * 0.5633% (0.93 0.02 0.02) = 0.000% Distance limit 4.27 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 = 84.5: O HA VAL 70 - HN VAL 70 2.91 +/- 0.02 98.947% * 97.8278% (0.72 4.21 84.48) = 99.996% kept HA1 GLY 16 - HN VAL 70 7.16 +/- 1.11 0.785% * 0.3884% (0.60 0.02 0.02) = 0.003% HB2 SER 37 - HN VAL 70 9.85 +/- 0.93 0.077% * 0.5911% (0.91 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 70 8.48 +/- 0.51 0.175% * 0.1597% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 70 13.33 +/- 0.54 0.011% * 0.2633% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 17.97 +/- 0.47 0.002% * 0.4650% (0.72 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 17.73 +/- 0.47 0.002% * 0.1780% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 26.48 +/- 0.71 0.000% * 0.1267% (0.20 0.02 0.02) = 0.000% Distance limit 3.87 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 = 6.58, residual support = 137.6: O HA LEU 71 - HN LEU 71 2.90 +/- 0.01 99.857% * 99.8186% (1.00 6.58 137.55) = 100.000% kept HA VAL 43 - HN LEU 71 8.81 +/- 0.27 0.128% * 0.0675% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN LEU 71 12.70 +/- 0.25 0.014% * 0.1138% (0.38 0.02 0.02) = 0.000% Distance limit 4.28 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 = 5.16, residual support = 33.5: O HA VAL 70 - HN LEU 71 2.26 +/- 0.02 99.804% * 98.1672% (1.00 5.16 33.45) = 100.000% kept HB2 SER 37 - HN LEU 71 7.47 +/- 0.69 0.092% * 0.1851% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 71 7.83 +/- 0.32 0.059% * 0.2611% (0.69 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 9.63 +/- 0.34 0.017% * 0.3298% (0.87 0.02 0.02) = 0.000% HA1 GLY 16 - HN LEU 71 9.44 +/- 1.08 0.025% * 0.0752% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 13.48 +/- 0.40 0.002% * 0.2761% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 19.51 +/- 0.52 0.000% * 0.3802% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 22.71 +/- 0.71 0.000% * 0.2306% (0.61 0.02 0.02) = 0.000% HA SER 48 - HN LEU 71 23.31 +/- 0.39 0.000% * 0.0948% (0.25 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.75, residual support = 0.75: HA VAL 41 - HN LEU 71 3.83 +/- 0.54 99.819% * 96.3898% (1.00 0.75 0.75) = 99.996% kept HA HIS 122 - HN LEU 71 11.97 +/- 0.73 0.143% * 2.1517% (0.84 0.02 0.02) = 0.003% HA PHE 45 - HN LEU 71 14.83 +/- 0.20 0.038% * 1.4585% (0.57 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 3 structures by 0.13 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 2.31, residual support = 2.28: HN VAL 42 - HN LEU 71 4.51 +/- 0.27 91.123% * 97.7918% (0.61 2.32 2.28) = 99.898% kept HN LEU 73 - HN LEU 71 7.19 +/- 0.18 5.748% * 0.8441% (0.61 0.02 0.02) = 0.054% HN ILE 19 - HN LEU 71 8.01 +/- 0.30 3.129% * 1.3641% (0.98 0.02 0.02) = 0.048% Distance limit 4.53 A violated in 2 structures by 0.07 A, kept. Peak 436 (6.67, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 5.47, residual support = 84.0: QD PHE 72 - HN PHE 72 2.65 +/- 0.27 99.929% * 98.8929% (0.45 5.47 84.03) = 100.000% kept HD22 ASN 69 - HN PHE 72 9.91 +/- 0.74 0.054% * 0.5855% (0.73 0.02 0.02) = 0.000% QE PHE 45 - HN PHE 72 11.48 +/- 0.24 0.017% * 0.5216% (0.65 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 9.36, 127.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.14, residual support = 84.0: O HA PHE 72 - HN PHE 72 2.93 +/- 0.01 100.000% *100.0000% (0.53 5.14 84.03) = 100.000% kept Distance limit 4.19 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 = 5.27, residual support = 19.8: O HA LEU 71 - HN PHE 72 2.19 +/- 0.02 99.890% * 99.7737% (1.00 5.27 19.75) = 100.000% kept HA VAL 43 - HN PHE 72 7.14 +/- 0.38 0.087% * 0.0842% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN PHE 72 8.83 +/- 0.22 0.023% * 0.1420% (0.38 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.436, support = 0.02, residual support = 0.02: HA PHE 45 - HN PHE 72 12.22 +/- 0.18 66.459% * 7.2068% (0.18 0.02 0.02) = 41.793% kept HA THR 23 - HN PHE 72 16.35 +/- 0.24 11.644% * 29.8815% (0.73 0.02 0.02) = 30.360% kept HB THR 23 - HN PHE 72 16.33 +/- 0.38 11.799% * 9.1616% (0.22 0.02 0.02) = 9.433% kept HA ASP- 78 - HN PHE 72 20.85 +/- 0.15 2.698% * 39.7133% (0.97 0.02 0.02) = 9.350% kept HA LEU 80 - HN PHE 72 17.70 +/- 0.72 7.400% * 14.0368% (0.34 0.02 0.02) = 9.064% kept Distance limit 4.41 A violated in 20 structures by 7.01 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.493, support = 0.0192, residual support = 0.0192: QE PHE 60 - HN LEU 73 5.36 +/- 0.75 93.583% * 15.3170% (0.49 0.02 0.02) = 90.513% kept HZ2 TRP 87 - HN LEU 73 10.44 +/- 0.75 2.672% * 31.1892% (0.99 0.02 0.02) = 5.263% kept HD21 ASN 28 - HN LEU 73 11.79 +/- 0.56 1.065% * 30.8446% (0.98 0.02 0.20) = 2.073% HN LEU 63 - HN LEU 73 10.14 +/- 0.41 2.490% * 12.9368% (0.41 0.02 0.02) = 2.034% HN ILE 56 - HN LEU 73 15.47 +/- 0.48 0.190% * 9.7124% (0.31 0.02 0.02) = 0.117% Distance limit 4.55 A violated in 15 structures by 0.84 A, eliminated. Peak unassigned. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.69, residual support = 168.2: O HA LEU 73 - HN LEU 73 2.93 +/- 0.01 100.000% *100.0000% (0.95 6.69 168.15) = 100.000% kept Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 442 (5.26, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.13, residual support = 32.8: O HA PHE 72 - HN LEU 73 2.29 +/- 0.05 100.000% *100.0000% (0.53 5.13 32.80) = 100.000% kept Distance limit 3.05 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 = 1.97, residual support = 4.27: HA VAL 43 - HN LEU 73 3.03 +/- 0.48 96.986% * 97.2849% (0.53 1.97 4.27) = 99.967% kept HA LEU 71 - HN LEU 73 6.19 +/- 0.13 1.779% * 1.5678% (0.84 0.02 0.02) = 0.030% HA ALA 20 - HN LEU 73 6.71 +/- 0.19 1.146% * 0.2540% (0.14 0.02 0.02) = 0.003% HA HIS 22 - HN LEU 73 11.12 +/- 0.32 0.054% * 0.3715% (0.20 0.02 0.02) = 0.000% HA ASN 69 - HN LEU 73 12.04 +/- 0.21 0.035% * 0.5219% (0.28 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 444 (7.90, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.124, support = 2.89, residual support = 8.09: T HN CYS 21 - HN LYS+ 74 2.41 +/- 0.21 99.995% * 90.8941% (0.12 2.89 8.09) = 100.000% kept HN ILE 89 - HN LYS+ 74 14.53 +/- 0.34 0.002% * 2.8757% (0.57 0.02 0.02) = 0.000% HN SER 37 - HN LYS+ 74 16.42 +/- 0.50 0.001% * 3.3973% (0.67 0.02 0.02) = 0.000% T HN ILE 119 - HN LYS+ 74 19.04 +/- 0.43 0.000% * 2.0333% (0.40 0.02 0.02) = 0.000% HN LYS+ 38 - HN LYS+ 74 17.44 +/- 0.46 0.001% * 0.7996% (0.16 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.598, support = 5.34, residual support = 30.4: HN LEU 73 - HN LYS+ 74 4.43 +/- 0.03 43.089% * 65.6728% (0.64 6.34 45.43) = 59.623% kept T HN ILE 19 - HN LYS+ 74 4.24 +/- 0.13 56.235% * 34.0742% (0.54 3.86 8.15) = 40.374% kept HN VAL 42 - HN LYS+ 74 8.95 +/- 0.41 0.665% * 0.2073% (0.64 0.02 0.02) = 0.003% HN LYS+ 106 - HN LYS+ 74 17.63 +/- 0.39 0.011% * 0.0457% (0.14 0.02 0.02) = 0.000% Distance limit 4.37 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 = 5.93, residual support = 45.4: O HA LEU 73 - HN LYS+ 74 2.39 +/- 0.12 100.000% *100.0000% (0.68 5.93 45.43) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 447 (4.90, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 5.94, residual support = 170.5: O HA LYS+ 74 - HN LYS+ 74 2.93 +/- 0.01 99.932% * 98.1086% (0.20 5.94 170.52) = 100.000% kept HA VAL 41 - HN LYS+ 74 10.10 +/- 0.44 0.062% * 0.2352% (0.14 0.02 0.02) = 0.000% HA MET 92 - HN LYS+ 74 15.84 +/- 0.80 0.004% * 1.0309% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HN LYS+ 74 18.73 +/- 0.54 0.001% * 0.6253% (0.37 0.02 0.02) = 0.000% Distance limit 4.07 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 = 3.69, residual support = 8.15: HA ALA 20 - HN LYS+ 74 2.42 +/- 0.23 99.960% * 99.7055% (0.68 3.69 8.15) = 100.000% kept HA LEU 71 - HN LYS+ 74 9.07 +/- 0.24 0.040% * 0.2945% (0.37 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.91, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 5.75, residual support = 27.6: O HA LYS+ 74 - HN VAL 75 2.24 +/- 0.03 99.993% * 99.3053% (0.61 5.75 27.57) = 100.000% kept HA MET 92 - HN VAL 75 11.41 +/- 0.85 0.007% * 0.5679% (1.00 0.02 0.02) = 0.000% HA HIS 122 - HN VAL 75 18.86 +/- 0.48 0.000% * 0.1267% (0.22 0.02 0.02) = 0.000% Distance limit 3.05 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 = 36.3: O HA ASP- 76 - HN ASP- 76 2.89 +/- 0.03 99.999% * 97.6515% (0.22 3.73 36.26) = 100.000% kept HA LEU 67 - HN ASP- 76 20.57 +/- 0.61 0.001% * 2.3485% (1.00 0.02 0.02) = 0.000% Distance limit 3.95 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 = 3.97, residual support = 15.3: O HA VAL 107 - HN VAL 108 2.20 +/- 0.03 99.913% * 97.9765% (0.65 3.97 15.34) = 100.000% kept HA LYS+ 111 - HN VAL 108 7.36 +/- 0.44 0.081% * 0.1511% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 108 11.99 +/- 0.81 0.004% * 0.6113% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 13.85 +/- 0.30 0.002% * 0.5244% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 20.11 +/- 0.54 0.000% * 0.7368% (0.97 0.02 0.02) = 0.000% Distance limit 3.02 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 = 5.59, residual support = 29.1: T HN ASP- 78 - HN THR 77 2.79 +/- 0.04 98.990% * 99.7154% (0.98 5.59 29.11) = 99.998% kept HN VAL 75 - HN THR 77 6.04 +/- 0.24 1.008% * 0.2208% (0.61 0.02 0.34) = 0.002% HN LYS+ 112 - HN THR 77 17.37 +/- 0.52 0.002% * 0.0638% (0.18 0.02 0.02) = 0.000% Distance limit 3.63 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 = 5.59, residual support = 29.1: T HN THR 77 - HN ASP- 78 2.79 +/- 0.04 100.000% *100.0000% (1.00 5.59 29.11) = 100.000% kept Distance limit 3.71 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 = 3.71, residual support = 14.8: T HN GLU- 79 - HN ASP- 78 2.41 +/- 0.07 99.978% * 99.5483% (0.99 3.71 14.81) = 100.000% kept HN THR 94 - HN ASP- 78 9.88 +/- 0.42 0.022% * 0.4517% (0.84 0.02 0.02) = 0.000% Distance limit 2.96 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 = 3.71, residual support = 14.8: T HN ASP- 78 - HN GLU- 79 2.41 +/- 0.07 99.916% * 99.4644% (0.56 3.71 14.81) = 100.000% kept HN VAL 75 - HN GLU- 79 7.87 +/- 0.18 0.084% * 0.5356% (0.56 0.02 0.02) = 0.000% Distance limit 3.01 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 = 4.2, residual support = 53.4: O HA GLU- 79 - HN GLU- 79 2.87 +/- 0.07 98.239% * 97.3386% (0.60 4.20 53.40) = 99.995% kept HB THR 77 - HN GLU- 79 5.69 +/- 0.21 1.700% * 0.2834% (0.37 0.02 0.02) = 0.005% HA SER 85 - HN GLU- 79 10.87 +/- 0.35 0.034% * 0.2834% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HN GLU- 79 12.30 +/- 0.24 0.016% * 0.2458% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 14.75 +/- 0.65 0.005% * 0.4579% (0.60 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 15.55 +/- 0.52 0.004% * 0.3570% (0.47 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 20.70 +/- 0.49 0.001% * 0.3393% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 25.11 +/- 0.26 0.000% * 0.4672% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 31.78 +/- 2.27 0.000% * 0.2274% (0.30 0.02 0.02) = 0.000% Distance limit 3.55 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 = 3.75, residual support = 14.8: O HA ASP- 78 - HN GLU- 79 3.58 +/- 0.05 99.105% * 93.6775% (0.08 3.76 14.81) = 99.965% kept HA PHE 45 - HN GLU- 79 7.89 +/- 0.27 0.889% * 3.6536% (0.60 0.02 0.02) = 0.035% HA VAL 41 - HN GLU- 79 18.54 +/- 0.27 0.005% * 1.9394% (0.32 0.02 0.02) = 0.000% HA HIS 122 - HN GLU- 79 26.14 +/- 0.48 0.001% * 0.7295% (0.12 0.02 0.02) = 0.000% Distance limit 4.65 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 = 11.9: O HA ASP- 76 - HN THR 77 2.26 +/- 0.01 100.000% * 99.2768% (0.53 4.53 11.89) = 100.000% kept HA LEU 67 - HN THR 77 21.86 +/- 0.59 0.000% * 0.7232% (0.87 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.565, support = 0.468, residual support = 0.467: HA ALA 47 - HN THR 77 3.75 +/- 0.55 97.139% * 75.5788% (0.57 0.47 0.47) = 99.796% kept HA CYS 50 - HN THR 77 7.41 +/- 0.34 1.845% * 5.5811% (0.98 0.02 0.02) = 0.140% HA TRP 49 - HN THR 77 9.34 +/- 0.20 0.540% * 4.9390% (0.87 0.02 0.02) = 0.036% HA1 GLY 109 - HN THR 77 10.66 +/- 0.53 0.218% * 5.4950% (0.97 0.02 0.02) = 0.016% HA CYS 21 - HN THR 77 11.68 +/- 0.31 0.145% * 3.9111% (0.69 0.02 0.02) = 0.008% HA VAL 108 - HN THR 77 12.25 +/- 0.76 0.110% * 2.5527% (0.45 0.02 0.02) = 0.004% HA LYS+ 102 - HN THR 77 21.72 +/- 0.39 0.003% * 1.9422% (0.34 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 462 (4.45, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.269, support = 0.943, residual support = 11.1: HA THR 46 - HN THR 77 5.00 +/- 0.40 54.190% * 77.3386% (0.25 0.99 11.61) = 95.495% kept HA GLN 90 - HN THR 77 5.64 +/- 1.68 45.433% * 4.3177% (0.69 0.02 0.02) = 4.470% kept HA ALA 110 - HN THR 77 12.21 +/- 0.50 0.231% * 3.5587% (0.57 0.02 0.02) = 0.019% HA VAL 42 - HN THR 77 14.54 +/- 0.22 0.078% * 5.4524% (0.87 0.02 0.02) = 0.010% HA PHE 55 - HN THR 77 16.03 +/- 0.55 0.045% * 5.4524% (0.87 0.02 0.02) = 0.006% HA GLN 17 - HN THR 77 17.99 +/- 0.63 0.022% * 1.9401% (0.31 0.02 0.02) = 0.001% HA SER 37 - HN THR 77 26.85 +/- 0.35 0.002% * 1.9401% (0.31 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.11 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 3.48 +/- 0.01 98.019% * 95.9413% (0.76 4.00 37.68) = 99.995% kept HA GLU- 79 - HN THR 77 7.05 +/- 0.12 1.435% * 0.1744% (0.28 0.02 0.02) = 0.003% HA ASP- 44 - HN THR 77 9.08 +/- 0.23 0.315% * 0.5238% (0.84 0.02 0.02) = 0.002% HA SER 85 - HN THR 77 10.65 +/- 0.56 0.127% * 0.4793% (0.76 0.02 0.02) = 0.001% HA ASP- 86 - HN THR 77 14.03 +/- 0.59 0.024% * 0.5022% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 77 11.65 +/- 0.41 0.072% * 0.0968% (0.15 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 18.71 +/- 0.38 0.004% * 0.4057% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 23.30 +/- 1.11 0.001% * 0.4554% (0.73 0.02 0.02) = 0.000% HA LEU 104 - HN THR 77 22.05 +/- 0.37 0.002% * 0.2139% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 29.26 +/- 1.89 0.000% * 0.5238% (0.84 0.02 0.02) = 0.000% HA THR 39 - HN THR 77 23.82 +/- 0.34 0.001% * 0.1396% (0.22 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 32.19 +/- 2.26 0.000% * 0.5440% (0.87 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 465 (8.07, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.69, residual support = 30.3: T HN LEU 80 - HN LYS+ 81 3.21 +/- 0.28 96.776% * 98.4060% (0.65 4.69 30.26) = 99.990% kept HN SER 85 - HN LYS+ 81 5.74 +/- 0.17 3.214% * 0.2906% (0.45 0.02 0.02) = 0.010% HN GLN 32 - HN LYS+ 81 17.57 +/- 0.59 0.004% * 0.5415% (0.84 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 81 17.23 +/- 0.67 0.005% * 0.2665% (0.41 0.02 0.02) = 0.000% T HN ALA 34 - HN LYS+ 81 20.09 +/- 0.57 0.002% * 0.4954% (0.76 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 12.8: T HN SER 82 - HN LYS+ 81 2.65 +/- 0.10 99.930% * 99.3139% (1.00 4.15 12.79) = 100.000% kept HN GLN 90 - HN LYS+ 81 9.14 +/- 1.09 0.070% * 0.1797% (0.38 0.02 0.02) = 0.000% HN ILE 103 - HN LYS+ 81 20.73 +/- 0.77 0.000% * 0.1066% (0.22 0.02 0.02) = 0.000% HN GLY 16 - HN LYS+ 81 24.66 +/- 0.63 0.000% * 0.2519% (0.53 0.02 0.02) = 0.000% HN SER 117 - HN LYS+ 81 26.99 +/- 0.47 0.000% * 0.1478% (0.31 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.6, residual support = 30.3: O HA LEU 80 - HN LYS+ 81 2.76 +/- 0.16 98.148% * 98.6007% (0.69 5.60 30.26) = 99.991% kept HA ASP- 78 - HN LYS+ 81 5.77 +/- 0.68 1.425% * 0.4848% (0.95 0.02 0.85) = 0.007% HA THR 23 - HN LYS+ 81 7.32 +/- 0.66 0.368% * 0.5024% (0.98 0.02 0.02) = 0.002% HB THR 23 - HN LYS+ 81 9.81 +/- 0.67 0.059% * 0.2696% (0.53 0.02 0.02) = 0.000% HA ASP- 105 - HN LYS+ 81 22.69 +/- 0.50 0.000% * 0.1425% (0.28 0.02 0.02) = 0.000% Distance limit 3.31 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 = 5.28, residual support = 100.9: O HA LYS+ 81 - HN LYS+ 81 2.79 +/- 0.03 99.990% * 98.8940% (0.99 5.28 100.93) = 100.000% kept HA ASN 28 - HN LYS+ 81 13.38 +/- 0.58 0.009% * 0.0841% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 81 21.42 +/- 0.68 0.001% * 0.2743% (0.73 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 25.80 +/- 0.76 0.000% * 0.3573% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 81 22.83 +/- 0.46 0.000% * 0.0748% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 33.96 +/- 0.83 0.000% * 0.3155% (0.84 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 8.64, 114.33 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 3.92, residual support = 33.5: O HA SER 82 - HN SER 82 2.75 +/- 0.01 99.963% * 93.7489% (0.25 3.92 33.45) = 99.999% kept HA GLU- 25 - HN SER 82 10.90 +/- 0.65 0.028% * 1.5370% (0.80 0.02 0.02) = 0.000% HA THR 26 - HN SER 82 13.65 +/- 0.57 0.007% * 0.7204% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HN SER 82 18.58 +/- 0.57 0.001% * 1.8524% (0.97 0.02 0.02) = 0.000% HA CYS 53 - HN SER 82 19.66 +/- 0.57 0.001% * 1.8815% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN SER 82 25.84 +/- 0.49 0.000% * 0.2598% (0.14 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.195, support = 0.0197, residual support = 0.0197: HB THR 23 - HN SER 82 10.05 +/- 0.55 99.209% * 32.4951% (0.20 0.02 0.02) = 98.371% kept HA ASP- 105 - HN SER 82 22.58 +/- 0.50 0.791% * 67.5049% (0.41 0.02 0.02) = 1.629% Distance limit 4.30 A violated in 20 structures by 5.76 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 = 21.0: T HN VAL 83 - HN SER 82 2.73 +/- 0.03 99.998% * 99.7424% (1.00 5.62 20.96) = 100.000% kept HN CYS 50 - HN SER 82 16.44 +/- 0.67 0.002% * 0.2576% (0.73 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 472 (7.29, 8.64, 114.33 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.15, residual support = 12.8: HN LYS+ 81 - HN SER 82 2.65 +/- 0.10 99.988% * 99.2770% (1.00 4.15 12.79) = 100.000% kept HE3 TRP 27 - HN SER 82 12.28 +/- 0.55 0.011% * 0.1068% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN SER 82 17.55 +/- 0.50 0.001% * 0.3841% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN SER 82 23.00 +/- 0.97 0.000% * 0.0840% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HN SER 82 26.80 +/- 0.50 0.000% * 0.1481% (0.31 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 473 (7.58, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 7.35, residual support = 42.1: T HN ALA 84 - HN VAL 83 2.53 +/- 0.04 99.998% * 99.1398% (0.75 7.35 42.10) = 100.000% kept HE21 GLN 32 - HN VAL 83 16.82 +/- 1.95 0.002% * 0.2274% (0.63 0.02 0.02) = 0.000% HN LYS+ 111 - HN VAL 83 20.14 +/- 0.51 0.000% * 0.2699% (0.75 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 21.48 +/- 0.61 0.000% * 0.1977% (0.55 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 22.37 +/- 0.57 0.000% * 0.1652% (0.46 0.02 0.02) = 0.000% Distance limit 3.36 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 = 21.0: T HN SER 82 - HN VAL 83 2.73 +/- 0.03 99.931% * 99.4930% (0.75 5.62 20.96) = 100.000% kept HN GLN 90 - HN VAL 83 9.43 +/- 0.86 0.068% * 0.1328% (0.28 0.02 0.02) = 0.000% HN ILE 103 - HN VAL 83 17.30 +/- 0.81 0.002% * 0.0788% (0.17 0.02 0.02) = 0.000% HN GLY 16 - HN VAL 83 23.92 +/- 0.78 0.000% * 0.1862% (0.40 0.02 0.02) = 0.000% HN SER 117 - HN VAL 83 26.12 +/- 0.49 0.000% * 0.1092% (0.23 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 475 (8.05, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.77, residual support = 17.3: T HN SER 85 - HN ALA 84 2.83 +/- 0.03 99.964% * 99.3275% (0.99 3.77 17.34) = 100.000% kept HN THR 94 - HN ALA 84 10.99 +/- 0.40 0.030% * 0.1183% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HN ALA 84 15.29 +/- 0.52 0.004% * 0.4611% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HN ALA 84 17.49 +/- 0.57 0.002% * 0.0931% (0.18 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 476 (6.59, 7.58, 119.96 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.35, residual support = 42.1: T HN VAL 83 - HN ALA 84 2.53 +/- 0.04 99.997% * 99.8027% (1.00 7.35 42.10) = 100.000% kept HN CYS 50 - HN ALA 84 14.88 +/- 0.58 0.003% * 0.1973% (0.73 0.02 0.02) = 0.000% Distance limit 3.14 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 = 2.18, residual support = 4.93: HA LYS+ 81 - HN ALA 84 3.29 +/- 0.13 99.906% * 95.5527% (0.80 2.18 4.93) = 99.999% kept HA ASN 28 - HN ALA 84 10.97 +/- 0.55 0.081% * 0.5321% (0.49 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 84 21.03 +/- 0.56 0.002% * 1.0549% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 19.75 +/- 0.44 0.002% * 0.4901% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 84 17.71 +/- 2.07 0.005% * 0.1914% (0.18 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 84 19.40 +/- 0.62 0.003% * 0.3374% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 22.93 +/- 0.74 0.001% * 0.7508% (0.69 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 30.42 +/- 0.87 0.000% * 1.0906% (1.00 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.384, support = 0.0193, residual support = 0.0193: HA GLU- 25 - HN VAL 83 9.41 +/- 0.52 77.456% * 13.1508% (0.34 0.02 0.02) = 69.159% kept HA THR 26 - HN VAL 83 12.14 +/- 0.47 16.893% * 21.2999% (0.55 0.02 0.02) = 24.431% kept HA ILE 19 - HN VAL 83 17.14 +/- 0.59 2.206% * 20.1488% (0.52 0.02 0.02) = 3.017% kept HA CYS 53 - HN VAL 83 19.06 +/- 0.57 1.203% * 27.0775% (0.70 0.02 0.02) = 2.212% HA1 GLY 101 - HN VAL 83 18.06 +/- 2.11 1.972% * 7.3142% (0.19 0.02 0.02) = 0.979% HA GLU- 114 - HN VAL 83 24.30 +/- 0.50 0.270% * 11.0089% (0.28 0.02 0.02) = 0.202% Distance limit 4.30 A violated in 20 structures by 4.77 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 = 5.15: T HN SER 85 - HN VAL 83 4.04 +/- 0.05 85.352% * 98.0656% (0.58 2.60 5.15) = 99.941% kept HN LEU 80 - HN VAL 83 5.44 +/- 0.15 14.587% * 0.3362% (0.26 0.02 0.02) = 0.059% HN GLN 32 - HN VAL 83 14.61 +/- 0.56 0.039% * 0.9836% (0.75 0.02 0.02) = 0.000% HN ALA 34 - HN VAL 83 17.38 +/- 0.63 0.014% * 0.4419% (0.34 0.02 0.02) = 0.000% T HN CYS 53 - HN VAL 83 19.04 +/- 0.57 0.008% * 0.1726% (0.13 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.07, residual support = 5.52: HN SER 82 - HN ALA 84 4.12 +/- 0.08 94.873% * 99.2014% (0.87 4.08 5.52) = 99.979% kept HN GLN 90 - HN ALA 84 6.97 +/- 0.88 5.097% * 0.3855% (0.69 0.02 0.02) = 0.021% HN ILE 103 - HN ALA 84 16.27 +/- 0.73 0.027% * 0.2732% (0.49 0.02 0.02) = 0.000% HN GLY 16 - HN ALA 84 23.28 +/- 0.73 0.003% * 0.1399% (0.25 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.32, 8.05, 111.48 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 3.33, residual support = 13.4: HN ASP- 86 - HN SER 85 2.65 +/- 0.06 99.993% * 97.4555% (0.80 3.33 13.43) = 100.000% kept HN GLN 30 - HN SER 85 15.63 +/- 0.39 0.002% * 0.6337% (0.87 0.02 0.02) = 0.000% HN GLU- 29 - HN SER 85 14.82 +/- 0.42 0.003% * 0.2742% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 18.86 +/- 0.46 0.001% * 0.4726% (0.65 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 22.62 +/- 2.39 0.000% * 0.5304% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 28.68 +/- 1.85 0.000% * 0.6337% (0.87 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.59, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.77, residual support = 17.3: HN ALA 84 - HN SER 85 2.83 +/- 0.03 99.896% * 97.8185% (0.90 3.77 17.34) = 100.000% kept HD21 ASN 28 - HN SER 85 9.97 +/- 0.46 0.055% * 0.1786% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HN SER 85 10.23 +/- 0.21 0.045% * 0.1013% (0.18 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 17.69 +/- 0.46 0.002% * 0.5189% (0.90 0.02 0.02) = 0.000% HN ILE 56 - HN SER 85 20.10 +/- 0.46 0.001% * 0.5671% (0.98 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 19.69 +/- 2.09 0.001% * 0.2816% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 22.24 +/- 0.45 0.000% * 0.5341% (0.92 0.02 0.02) = 0.000% Distance limit 3.35 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 = 5.15: T HN VAL 83 - HN SER 85 4.04 +/- 0.05 99.971% * 99.6372% (0.87 2.60 5.15) = 100.000% kept HN CYS 50 - HN SER 85 15.78 +/- 0.53 0.029% * 0.3628% (0.41 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 484 (4.29, 8.05, 111.48 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 2.99, residual support = 16.1: O HA SER 85 - HN SER 85 2.76 +/- 0.02 97.422% * 95.5109% (0.99 2.99 16.06) = 99.991% kept HA ASP- 86 - HN SER 85 5.17 +/- 0.06 2.283% * 0.2890% (0.45 0.02 13.43) = 0.007% HB THR 77 - HN SER 85 8.11 +/- 0.76 0.194% * 0.6389% (0.99 0.02 0.02) = 0.001% HA GLU- 79 - HN SER 85 8.94 +/- 0.53 0.090% * 0.3910% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 13.39 +/- 0.33 0.008% * 0.6446% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 16.39 +/- 0.54 0.002% * 0.6098% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 19.79 +/- 0.36 0.001% * 0.2650% (0.41 0.02 0.02) = 0.000% HA ALA 57 - HN SER 85 19.90 +/- 0.41 0.001% * 0.1129% (0.18 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 24.03 +/- 0.42 0.000% * 0.3391% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN SER 85 28.07 +/- 1.47 0.000% * 0.2419% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 35.46 +/- 2.74 0.000% * 0.6432% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 33.17 +/- 2.67 0.000% * 0.3138% (0.49 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.534, support = 0.0192, residual support = 0.0192: HA THR 26 - HN SER 85 15.81 +/- 0.39 11.214% * 23.1039% (0.98 0.02 0.02) = 31.767% kept HA ASN 28 - HN SER 85 13.02 +/- 0.44 35.908% * 5.2476% (0.22 0.02 0.02) = 23.104% kept HA GLU- 25 - HN SER 85 13.20 +/- 0.45 33.076% * 4.1279% (0.18 0.02 0.02) = 16.741% kept HA CYS 53 - HN SER 85 17.79 +/- 0.42 5.642% * 14.2963% (0.61 0.02 0.02) = 9.890% kept HA1 GLY 101 - HN SER 85 18.61 +/- 1.87 5.008% * 13.3446% (0.57 0.02 0.02) = 8.194% kept HA GLU- 114 - HN SER 85 21.95 +/- 0.49 1.588% * 17.1158% (0.73 0.02 0.02) = 3.334% kept HA ILE 19 - HN SER 85 19.45 +/- 0.50 3.262% * 8.0401% (0.34 0.02 0.02) = 3.216% kept HA ALA 34 - HN SER 85 21.46 +/- 0.57 1.800% * 8.8463% (0.38 0.02 0.02) = 1.952% HA LEU 115 - HN SER 85 20.33 +/- 0.42 2.503% * 5.8774% (0.25 0.02 0.02) = 1.803% Distance limit 3.86 A violated in 20 structures by 7.19 A, eliminated. Peak unassigned. Peak 486 (8.05, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 13.4: T HN SER 85 - HN ASP- 86 2.65 +/- 0.06 99.988% * 99.2397% (0.99 3.33 13.43) = 100.000% kept HN THR 94 - HN ASP- 86 12.65 +/- 0.40 0.009% * 0.1338% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HN ASP- 86 16.03 +/- 0.41 0.002% * 0.5213% (0.87 0.02 0.02) = 0.000% T HN ALA 34 - HN ASP- 86 18.36 +/- 0.51 0.001% * 0.1052% (0.18 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 487 (7.69, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.69, residual support = 22.3: HN TRP 87 - HN ASP- 86 2.40 +/- 0.03 99.892% * 98.7385% (0.95 3.69 22.33) = 100.000% kept HE3 TRP 87 - HN ASP- 86 7.51 +/- 0.10 0.107% * 0.1746% (0.31 0.02 22.33) = 0.000% HN GLN 17 - HN ASP- 86 24.52 +/- 0.56 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 26.10 +/- 1.51 0.000% * 0.5223% (0.92 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.31, 8.31, 124.24 ppm): 9 chemical-shift based assignments, quality = 0.842, support = 4.03, residual support = 40.0: O HA ASP- 86 - HN ASP- 86 2.83 +/- 0.01 77.616% * 85.9339% (0.87 4.05 40.96) = 96.475% kept O HA SER 85 - HN ASP- 86 3.56 +/- 0.01 19.758% * 12.3180% (0.15 3.27 13.43) = 3.520% kept HA TRP 87 - HN ASP- 86 4.99 +/- 0.03 2.581% * 0.1359% (0.28 0.02 22.33) = 0.005% HB THR 77 - HN ASP- 86 10.33 +/- 0.75 0.038% * 0.0754% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 86 13.66 +/- 0.36 0.006% * 0.0967% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 86 18.74 +/- 0.59 0.001% * 0.4717% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 28.15 +/- 1.56 0.000% * 0.4512% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 33.02 +/- 2.82 0.000% * 0.4083% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 86 35.13 +/- 2.81 0.000% * 0.1088% (0.22 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 489 (8.31, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.69, residual support = 22.3: HN ASP- 86 - HN TRP 87 2.40 +/- 0.03 99.994% * 98.4310% (1.00 3.69 22.33) = 100.000% kept HN GLN 30 - HN TRP 87 14.89 +/- 0.26 0.002% * 0.5336% (1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN TRP 87 14.46 +/- 0.28 0.002% * 0.3883% (0.73 0.02 0.02) = 0.000% HN LYS+ 99 - HN TRP 87 15.42 +/- 0.43 0.001% * 0.1651% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HN TRP 87 20.01 +/- 2.65 0.000% * 0.2007% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 28.06 +/- 1.94 0.000% * 0.2814% (0.53 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.845, support = 3.98, residual support = 62.2: O HA TRP 87 - HN TRP 87 2.93 +/- 0.00 72.976% * 80.4780% (0.90 4.03 65.66) = 92.034% kept O HA ASP- 86 - HN TRP 87 3.46 +/- 0.01 27.021% * 18.8120% (0.25 3.39 22.33) = 7.966% kept HA LEU 104 - HN TRP 87 16.73 +/- 0.55 0.002% * 0.3061% (0.69 0.02 0.02) = 0.000% HA PHE 59 - HN TRP 87 21.39 +/- 0.37 0.000% * 0.1672% (0.38 0.02 0.02) = 0.000% HA GLU- 14 - HN TRP 87 27.58 +/- 1.54 0.000% * 0.1375% (0.31 0.02 0.02) = 0.000% HA ALA 12 - HN TRP 87 32.62 +/- 2.72 0.000% * 0.0992% (0.22 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 491 (7.73, 10.56, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.293, support = 1.89, residual support = 65.7: O HD1 TRP 87 - HE1 TRP 87 2.64 +/- 0.00 98.664% * 26.1180% (0.28 1.89 65.66) = 96.739% kept HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 1.227% * 70.7344% (0.73 1.96 65.66) = 3.257% kept HN TRP 27 - HE1 TRP 87 8.38 +/- 0.25 0.098% * 0.8928% (0.90 0.02 6.24) = 0.003% HN ALA 91 - HE1 TRP 87 12.77 +/- 0.51 0.008% * 0.9867% (0.99 0.02 0.02) = 0.000% HN THR 39 - HE1 TRP 87 15.59 +/- 0.45 0.002% * 0.3073% (0.31 0.02 0.02) = 0.000% HN ALA 61 - HE1 TRP 87 19.34 +/- 0.66 0.001% * 0.9607% (0.97 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 492 (6.74, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 6.24: HZ2 TRP 27 - HE1 TRP 87 3.39 +/- 0.43 99.990% * 99.7535% (0.80 2.00 6.24) = 100.000% kept HZ PHE 72 - HE1 TRP 87 16.28 +/- 0.81 0.010% * 0.2465% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.274, support = 2.93, residual support = 4.89: O HA TRP 87 - HN ALA 88 3.34 +/- 0.05 33.999% * 90.5425% (0.28 2.97 4.97) = 98.427% kept HA ASP- 86 - HN ALA 88 3.75 +/- 0.07 17.232% * 1.8990% (0.87 0.02 0.02) = 1.046% HA SER 85 - HN ALA 88 3.15 +/- 0.09 48.699% * 0.3378% (0.15 0.02 0.02) = 0.526% HB THR 77 - HN ALA 88 9.94 +/- 0.76 0.055% * 0.3378% (0.15 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 88 12.48 +/- 0.28 0.013% * 0.4332% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 88 16.89 +/- 0.52 0.002% * 2.1128% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 88 29.26 +/- 1.52 0.000% * 2.0209% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 34.40 +/- 2.70 0.000% * 1.8286% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ALA 88 36.63 +/- 2.71 0.000% * 0.4874% (0.22 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 494 (4.32, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.604, support = 0.858, residual support = 12.8: HA TRP 87 - HN ILE 89 4.26 +/- 0.11 88.769% * 76.3362% (0.61 0.88 13.18) = 97.211% kept HA ASP- 86 - HN ILE 89 6.03 +/- 0.11 11.195% * 17.3599% (0.53 0.23 0.02) = 2.788% kept HA LEU 104 - HN ILE 89 16.71 +/- 0.47 0.025% * 2.7185% (0.95 0.02 0.02) = 0.001% HA PHE 59 - HN ILE 89 19.45 +/- 0.27 0.010% * 0.4434% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 89 27.80 +/- 1.48 0.001% * 1.7431% (0.61 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 33.20 +/- 2.54 0.000% * 1.3988% (0.49 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 495 (7.72, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.75, residual support = 32.3: HN ALA 91 - HN GLN 90 2.62 +/- 0.44 99.907% * 99.1370% (0.92 6.75 32.34) = 100.000% kept HE3 TRP 87 - HN GLN 90 9.22 +/- 0.33 0.085% * 0.3071% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 15.23 +/- 1.27 0.005% * 0.1930% (0.61 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 16.58 +/- 0.62 0.003% * 0.3071% (0.97 0.02 0.02) = 0.000% HN GLN 17 - HN GLN 90 22.68 +/- 1.08 0.000% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.37, support = 5.38, residual support = 86.6: O HA GLN 90 - HN GLN 90 2.46 +/- 0.28 96.589% * 37.4014% (0.34 5.49 89.78) = 94.547% kept HA ALA 91 - HN GLN 90 4.74 +/- 0.44 3.377% * 61.6959% (0.87 3.56 32.34) = 5.452% kept HA VAL 107 - HN GLN 90 11.96 +/- 0.77 0.012% * 0.3858% (0.97 0.02 0.02) = 0.000% HA ALA 110 - HN GLN 90 10.85 +/- 0.53 0.019% * 0.1792% (0.45 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 14.64 +/- 1.26 0.002% * 0.2586% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 90 17.21 +/- 0.57 0.001% * 0.0791% (0.20 0.02 0.02) = 0.000% Distance limit 3.81 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% * 97.3706% (0.92 1.00 89.78) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 25.39 +/- 2.55 0.000% * 1.7621% (0.83 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 90 28.26 +/- 1.87 0.000% * 0.8673% (0.41 0.02 0.02) = 0.000% Distance limit 2.43 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 99.549% * 94.3291% (0.76 1.00 89.78) = 99.997% kept HD21 ASN 35 - HE22 GLN 32 6.16 +/- 2.19 0.450% * 0.6127% (0.25 0.02 6.98) = 0.003% HD1 TRP 49 - HE22 GLN 90 13.66 +/- 1.44 0.001% * 0.3809% (0.15 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 90 17.99 +/- 2.88 0.000% * 0.6156% (0.25 0.02 0.02) = 0.000% HD21 ASN 35 - HE22 GLN 90 24.03 +/- 2.32 0.000% * 1.5970% (0.65 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 90 21.00 +/- 1.15 0.000% * 0.5496% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 32 18.90 +/- 1.08 0.000% * 0.2362% (0.10 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 32 25.39 +/- 2.55 0.000% * 0.7238% (0.29 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 90 26.25 +/- 2.35 0.000% * 0.4323% (0.18 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 32 31.10 +/- 1.03 0.000% * 0.2109% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HE22 GLN 32 31.12 +/- 1.30 0.000% * 0.1461% (0.06 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 32 34.33 +/- 1.33 0.000% * 0.1659% (0.07 0.02 0.02) = 0.000% Distance limit 2.50 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 = 32.3: T HN GLN 90 - HN ALA 91 2.62 +/- 0.44 99.137% * 99.3521% (0.95 6.75 32.34) = 99.999% kept HN GLY 109 - HN ALA 91 6.44 +/- 0.95 0.791% * 0.1637% (0.53 0.02 0.02) = 0.001% HN SER 82 - HN ALA 91 11.49 +/- 0.81 0.023% * 0.0693% (0.22 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 18.08 +/- 0.74 0.001% * 0.3112% (1.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 10.46 +/- 0.54 0.040% * 0.0086% (0.03 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 15.23 +/- 1.27 0.005% * 0.0364% (0.12 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 17.94 +/- 0.63 0.001% * 0.0385% (0.12 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 20.05 +/- 0.43 0.001% * 0.0202% (0.07 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.01 A, kept. Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.169, support = 0.02, residual support = 14.4: HA LEU 73 - HN TRP 27 9.24 +/- 0.28 97.745% * 10.9973% (0.08 0.02 17.07) = 84.269% kept HA LEU 73 - HN ALA 91 17.42 +/- 0.58 2.255% * 89.0027% (0.65 0.02 0.02) = 15.731% kept Distance limit 4.39 A violated in 20 structures by 4.81 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.792, support = 3.01, residual support = 31.8: O HA ALA 91 - HN ALA 91 2.93 +/- 0.02 42.989% * 79.8198% (1.00 2.46 12.41) = 76.589% kept O HA TRP 27 - HN TRP 27 2.79 +/- 0.03 56.965% * 18.4128% (0.12 4.83 95.03) = 23.411% kept HA VAL 107 - HN ALA 91 12.01 +/- 0.87 0.010% * 0.6165% (0.95 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 91 10.44 +/- 0.85 0.026% * 0.1141% (0.18 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.65 +/- 0.51 0.007% * 0.2223% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.08 +/- 0.74 0.001% * 0.6165% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 18.98 +/- 0.71 0.001% * 0.0803% (0.12 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.55 +/- 0.37 0.000% * 0.0762% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.58 +/- 0.48 0.000% * 0.0275% (0.04 0.02 0.02) = 0.000% HA ALA 110 - HN TRP 27 22.14 +/- 0.41 0.000% * 0.0141% (0.02 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 503 (4.88, 8.46, 118.59 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.21, residual support = 61.8: O HA MET 92 - HN MET 92 2.22 +/- 0.13 99.981% * 96.2390% (0.25 4.21 61.78) = 100.000% kept HA PHE 45 - HN MET 92 9.44 +/- 0.25 0.019% * 0.4575% (0.25 0.02 0.02) = 0.000% HA VAL 41 - HN MET 92 21.08 +/- 0.29 0.000% * 1.4690% (0.80 0.02 0.02) = 0.000% HA HIS 122 - HN MET 92 23.86 +/- 0.33 0.000% * 1.8346% (1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.50, 8.46, 118.59 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 2.89, residual support = 8.96: O HA ALA 91 - HN MET 92 2.26 +/- 0.09 99.958% * 97.8873% (0.80 2.89 8.96) = 100.000% kept HA PRO 52 - HN MET 92 8.77 +/- 0.47 0.033% * 0.5813% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 13.10 +/- 0.36 0.003% * 0.5474% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 92 11.48 +/- 0.44 0.006% * 0.1675% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 19.01 +/- 0.47 0.000% * 0.8166% (0.97 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 505 (8.75, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.3, residual support = 27.2: T HN PHE 45 - HN THR 94 3.07 +/- 0.19 98.853% * 99.3645% (0.95 3.30 27.19) = 99.993% kept HN ALA 110 - HN THR 94 6.49 +/- 0.22 1.147% * 0.6355% (1.00 0.02 0.02) = 0.007% Distance limit 4.22 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 8.76 +/- 0.24 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.32 A violated in 20 structures by 4.44 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 = 15.4: O HA PRO 93 - HN THR 94 2.20 +/- 0.05 99.954% * 99.5674% (0.22 4.09 15.37) = 100.000% kept HA ASP- 76 - HN THR 94 8.06 +/- 0.54 0.046% * 0.4326% (0.20 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.97, support = 0.02, residual support = 0.02: HA MET 92 - HN THR 94 6.17 +/- 0.20 88.824% * 54.6147% (1.00 0.02 0.02) = 92.970% kept HA LYS+ 74 - HN THR 94 8.80 +/- 0.36 10.975% * 33.1992% (0.61 0.02 0.02) = 6.983% kept HA HIS 122 - HN THR 94 17.14 +/- 0.46 0.201% * 12.1862% (0.22 0.02 0.02) = 0.047% Distance limit 3.74 A violated in 20 structures by 2.31 A, eliminated. Peak unassigned. Peak 509 (9.56, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.1, residual support = 48.7: HN VAL 107 - HN PHE 95 2.87 +/- 0.19 99.993% * 99.0979% (0.97 2.10 48.74) = 100.000% kept HN GLY 51 - HN PHE 95 14.28 +/- 0.23 0.007% * 0.9021% (0.92 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 510 (7.01, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 3.86, residual support = 73.5: QD PHE 95 - HN PHE 95 3.27 +/- 0.31 99.731% * 99.3369% (0.87 3.86 73.47) = 99.999% kept HN ALA 47 - HN PHE 95 10.78 +/- 0.34 0.090% * 0.5151% (0.87 0.02 0.02) = 0.000% QE PHE 72 - HN PHE 95 9.72 +/- 0.67 0.179% * 0.1481% (0.25 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 511 (5.96, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.32, residual support = 73.5: O HA PHE 95 - HN PHE 95 2.93 +/- 0.00 100.000% *100.0000% (1.00 4.32 73.47) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 512 (4.94, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.16, residual support = 14.1: O HA THR 94 - HN PHE 95 2.27 +/- 0.06 99.973% * 99.0684% (0.65 3.16 14.14) = 100.000% kept HA LYS+ 74 - HN PHE 95 10.93 +/- 0.36 0.008% * 0.7400% (0.76 0.02 0.02) = 0.000% HA MET 92 - HN PHE 95 9.47 +/- 0.16 0.019% * 0.1916% (0.20 0.02 0.02) = 0.000% Distance limit 3.29 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 2.21 +/- 0.02 100.000% *100.0000% (0.95 4.00 11.99) = 100.000% kept Distance limit 3.11 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 = 115.6: O HA MET 96 - HN MET 96 2.92 +/- 0.00 99.743% * 99.9026% (0.94 4.09 115.56) = 100.000% kept HA PHE 72 - HN MET 96 7.91 +/- 0.26 0.257% * 0.0974% (0.19 0.02 0.02) = 0.000% Distance limit 3.89 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 = 4.44, residual support = 57.2: T HN ASP- 105 - HN PHE 97 3.48 +/- 0.18 99.936% * 99.9108% (1.00 4.44 57.19) = 100.000% kept HN ALA 88 - HN PHE 97 12.00 +/- 0.40 0.064% * 0.0892% (0.20 0.02 0.02) = 0.000% Distance limit 4.23 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 = 62.7: QD PHE 97 - HN PHE 97 2.60 +/- 0.45 97.842% * 98.9948% (0.80 4.10 62.67) = 99.988% kept HZ3 TRP 87 - HN PHE 97 5.41 +/- 0.42 2.158% * 0.5227% (0.87 0.02 0.02) = 0.012% HE3 TRP 49 - HN PHE 97 22.92 +/- 0.20 0.000% * 0.4825% (0.80 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.28, residual support = 12.0: HA LYS+ 106 - HN PHE 97 3.35 +/- 0.13 100.000% *100.0000% (0.98 3.28 12.04) = 100.000% kept Distance limit 4.29 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 = 46.4: O HA MET 96 - HN PHE 97 2.24 +/- 0.03 99.984% * 99.9343% (0.99 6.07 46.35) = 100.000% kept HA PHE 72 - HN PHE 97 9.71 +/- 0.32 0.016% * 0.0657% (0.20 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 519 (9.01, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 5.25, residual support = 30.3: T HN VAL 41 - HN LEU 98 3.01 +/- 0.23 100.000% *100.0000% (0.69 5.25 30.27) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 520 (5.50, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.06, residual support = 77.6: O HA LEU 98 - HN LEU 98 2.93 +/- 0.01 100.000% *100.0000% (0.80 5.06 77.62) = 100.000% kept Distance limit 4.15 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 = 3.42, residual support = 10.9: O HA PHE 97 - HN LEU 98 2.19 +/- 0.00 100.000% *100.0000% (0.98 3.42 10.87) = 100.000% kept Distance limit 3.11 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 = 0.471, support = 1.55, residual support = 3.54: HA VAL 42 - HN LEU 98 3.37 +/- 0.23 89.036% * 21.3827% (0.45 0.98 0.65) = 70.297% kept HA LEU 40 - HN LEU 98 4.91 +/- 0.25 10.913% * 73.7099% (0.53 2.89 10.35) = 29.701% kept HA SER 37 - HN LEU 98 13.64 +/- 0.30 0.022% * 0.9359% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HN LEU 98 15.62 +/- 0.34 0.010% * 0.9359% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN LEU 98 15.96 +/- 0.23 0.008% * 0.9612% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 16.75 +/- 1.00 0.007% * 0.7042% (0.73 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 98 18.30 +/- 0.26 0.004% * 0.6661% (0.69 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 22.70 +/- 2.40 0.001% * 0.7042% (0.73 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.62, residual support = 1.23: HN LYS+ 102 - HN LYS+ 99 2.87 +/- 0.59 96.989% * 93.7974% (0.95 0.62 1.23) = 99.980% kept HN ASP- 105 - HN LYS+ 99 5.73 +/- 0.13 2.588% * 0.5599% (0.18 0.02 0.02) = 0.016% HN THR 39 - HN LYS+ 99 9.00 +/- 0.50 0.167% * 1.1998% (0.38 0.02 0.02) = 0.002% HN GLU- 36 - HN LYS+ 99 11.77 +/- 0.45 0.033% * 2.5599% (0.80 0.02 0.02) = 0.001% HN GLU- 36 - HN GLN 30 9.52 +/- 0.24 0.126% * 0.1682% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 99 13.85 +/- 0.45 0.013% * 1.3143% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLN 30 11.66 +/- 0.27 0.039% * 0.0863% (0.03 0.02 0.02) = 0.000% HN THR 39 - HN GLN 30 11.68 +/- 0.29 0.037% * 0.0788% (0.02 0.02 0.02) = 0.000% HN LYS+ 102 - HN GLN 30 15.62 +/- 1.39 0.004% * 0.1987% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - HN GLN 30 17.44 +/- 0.30 0.003% * 0.0368% (0.01 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 2 structures by 0.08 A, kept. Peak 524 (5.51, 8.33, 118.17 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.98, residual support = 15.8: O HA LEU 98 - HN LYS+ 99 2.27 +/- 0.04 99.998% * 99.9670% (0.99 3.98 15.83) = 100.000% kept HA LEU 98 - HN GLN 30 14.22 +/- 0.40 0.002% * 0.0330% (0.07 0.02 0.02) = 0.000% Distance limit 2.93 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 = 5.04, residual support = 170.4: O HA LYS+ 99 - HN LYS+ 99 2.91 +/- 0.02 99.722% * 98.1621% (0.80 5.04 170.39) = 99.999% kept HA ASN 35 - HN LYS+ 99 8.31 +/- 0.47 0.193% * 0.3144% (0.65 0.02 0.02) = 0.001% HA ASN 35 - HN GLN 30 10.38 +/- 0.25 0.049% * 0.0207% (0.04 0.02 0.02) = 0.000% HA TRP 87 - HN LYS+ 99 12.92 +/- 0.41 0.013% * 0.0750% (0.15 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 99 16.30 +/- 0.83 0.003% * 0.2366% (0.49 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 18.56 +/- 0.34 0.001% * 0.2948% (0.61 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 21.92 +/- 0.31 0.001% * 0.4850% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLN 30 13.48 +/- 0.41 0.010% * 0.0256% (0.05 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 20.52 +/- 0.29 0.001% * 0.2948% (0.61 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 30 14.92 +/- 0.23 0.005% * 0.0049% (0.01 0.02 0.02) = 0.000% HA PHE 59 - HN GLN 30 22.61 +/- 0.45 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HN GLN 30 23.40 +/- 0.50 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN GLN 30 25.37 +/- 0.86 0.000% * 0.0155% (0.03 0.02 0.02) = 0.000% HA ASP- 113 - HN GLN 30 29.98 +/- 0.35 0.000% * 0.0319% (0.07 0.02 0.02) = 0.000% Distance limit 3.57 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 2.91 +/- 0.49 98.073% * 99.9250% (1.00 3.61 14.95) = 99.999% kept HN LEU 40 - HN GLU- 100 6.09 +/- 0.53 1.927% * 0.0750% (0.14 0.02 0.02) = 0.001% Distance limit 3.96 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 = 6.75, residual support = 40.1: O HA LYS+ 99 - HN GLU- 100 2.18 +/- 0.00 97.304% * 98.8111% (0.99 6.75 40.09) = 99.996% kept HA ASN 35 - HN GLU- 100 4.89 +/- 0.37 0.869% * 0.2727% (0.92 0.02 0.02) = 0.002% HA LEU 40 - HN GLU- 100 4.35 +/- 0.38 1.826% * 0.0585% (0.20 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 100 17.68 +/- 0.94 0.000% * 0.2366% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 23.12 +/- 0.27 0.000% * 0.2650% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 100 20.66 +/- 0.34 0.000% * 0.0912% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 25.41 +/- 0.34 0.000% * 0.2650% (0.90 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 529 (7.77, 8.85, 104.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.13, residual support = 12.5: HN LYS+ 102 - HN GLY 101 2.58 +/- 0.69 99.621% * 98.8250% (0.95 3.13 12.54) = 99.999% kept HN THR 39 - HN GLY 101 8.03 +/- 0.98 0.175% * 0.2502% (0.38 0.02 0.02) = 0.000% HN GLU- 36 - HN GLY 101 9.50 +/- 0.87 0.072% * 0.5339% (0.80 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 101 8.89 +/- 0.25 0.124% * 0.1168% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLY 101 14.15 +/- 0.52 0.008% * 0.2741% (0.41 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.62, residual support = 1.23: HN LYS+ 99 - HN LYS+ 102 2.87 +/- 0.59 99.922% * 92.7322% (0.98 0.62 1.23) = 99.999% kept HE1 HIS 122 - HN LYS+ 102 14.58 +/- 3.34 0.022% * 2.8853% (0.95 0.02 0.02) = 0.001% HN ASN 35 - HN LYS+ 102 10.48 +/- 1.41 0.048% * 0.4706% (0.15 0.02 0.02) = 0.000% HN GLN 30 - HN LYS+ 102 15.62 +/- 1.39 0.005% * 0.7606% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - HN LYS+ 102 17.35 +/- 0.82 0.003% * 0.6036% (0.20 0.02 0.02) = 0.000% HN GLU- 14 - HN LYS+ 102 25.14 +/- 2.39 0.000% * 2.5477% (0.84 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.04 A, kept. Peak 531 (8.85, 7.76, 120.90 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.13, residual support = 12.5: T HN GLY 101 - HN LYS+ 102 2.58 +/- 0.69 99.954% * 99.9135% (1.00 3.13 12.54) = 100.000% kept HN LEU 40 - HN LYS+ 102 9.91 +/- 0.91 0.046% * 0.0865% (0.14 0.02 0.02) = 0.000% Distance limit 3.56 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 2.91 +/- 0.49 100.000% *100.0000% (0.80 3.61 14.95) = 100.000% kept Distance limit 4.12 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 3.70 +/- 0.58 89.791% * 94.6250% (0.99 1.43 1.43) = 99.894% kept HA ASN 35 - HN GLY 101 5.92 +/- 0.87 6.520% * 1.2330% (0.92 0.02 0.02) = 0.095% HA LEU 40 - HN GLY 101 6.38 +/- 0.69 3.677% * 0.2643% (0.20 0.02 0.02) = 0.011% HA LEU 123 - HN GLY 101 19.10 +/- 0.89 0.006% * 1.0695% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 23.29 +/- 0.69 0.002% * 1.1979% (0.90 0.02 0.02) = 0.000% HA ASP- 113 - HN GLY 101 25.11 +/- 0.34 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLY 101 21.40 +/- 0.61 0.003% * 0.4123% (0.31 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 534 (4.14, 8.85, 104.25 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 2.86, residual support = 15.4: O HA1 GLY 101 - HN GLY 101 2.48 +/- 0.18 99.926% * 96.7496% (1.00 2.86 15.44) = 100.000% kept HA ALA 34 - HN GLY 101 8.71 +/- 1.04 0.062% * 0.6546% (0.97 0.02 0.02) = 0.000% HA ASN 28 - HN GLY 101 11.71 +/- 0.84 0.009% * 0.5666% (0.84 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 17.37 +/- 0.90 0.001% * 0.4388% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 19.18 +/- 0.41 0.000% * 0.5884% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 20.86 +/- 0.36 0.000% * 0.6417% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN GLY 101 19.12 +/- 1.17 0.001% * 0.1510% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN GLY 101 28.39 +/- 1.01 0.000% * 0.2094% (0.31 0.02 0.02) = 0.000% Distance limit 3.79 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 = 6.68, residual support = 37.6: HN LEU 104 - HN ILE 103 4.39 +/- 0.07 99.967% * 99.4010% (0.49 6.68 37.63) = 100.000% kept HN PHE 72 - HN ILE 103 16.74 +/- 0.36 0.033% * 0.5990% (0.98 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.01 A, kept. Peak 536 (4.60, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.98, residual support = 22.5: O HA LYS+ 102 - HN ILE 103 2.26 +/- 0.09 99.999% * 99.2667% (0.97 5.98 22.55) = 100.000% kept HA1 GLY 109 - HN ILE 103 17.81 +/- 0.64 0.000% * 0.1173% (0.34 0.02 0.02) = 0.000% HA CYS 21 - HN ILE 103 20.46 +/- 0.56 0.000% * 0.2362% (0.69 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 103 20.64 +/- 0.72 0.000% * 0.1061% (0.31 0.02 0.02) = 0.000% HA CYS 50 - HN ILE 103 24.20 +/- 0.34 0.000% * 0.1061% (0.31 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 28.49 +/- 0.40 0.000% * 0.1674% (0.49 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.28, 8.62, 122.05 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 7.01, residual support = 137.5: O HA ILE 103 - HN ILE 103 2.77 +/- 0.07 99.974% * 98.0043% (0.98 7.01 137.54) = 100.000% kept HA THR 39 - HN ILE 103 13.44 +/- 0.57 0.008% * 0.2384% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ILE 103 14.14 +/- 0.28 0.006% * 0.2476% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 16.22 +/- 0.61 0.003% * 0.2634% (0.92 0.02 0.02) = 0.000% HA ASP- 86 - HN ILE 103 13.55 +/- 0.71 0.008% * 0.0565% (0.20 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 20.38 +/- 0.44 0.001% * 0.2634% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 22.95 +/- 0.79 0.000% * 0.2559% (0.90 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 22.08 +/- 0.33 0.000% * 0.1173% (0.41 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 27.90 +/- 0.29 0.000% * 0.2072% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 32.77 +/- 3.02 0.000% * 0.2384% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 103 27.17 +/- 1.83 0.000% * 0.0440% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 103 31.24 +/- 2.97 0.000% * 0.0635% (0.22 0.02 0.02) = 0.000% Distance limit 4.03 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 = 7.41, residual support = 35.8: T HN ASP- 105 - HN LEU 104 2.45 +/- 0.12 99.998% * 99.9465% (1.00 7.41 35.79) = 100.000% kept HN ALA 88 - HN LEU 104 15.08 +/- 0.48 0.002% * 0.0535% (0.20 0.02 0.02) = 0.000% Distance limit 3.34 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 = 2.84, residual support = 6.2: HA LEU 98 - HN LEU 104 2.31 +/- 0.22 100.000% *100.0000% (0.80 2.84 6.20) = 100.000% kept Distance limit 3.87 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 = 6.97, residual support = 37.6: O HA ILE 103 - HN LEU 104 2.20 +/- 0.02 99.988% * 97.9191% (0.95 6.97 37.63) = 100.000% kept HA ASP- 44 - HN LEU 104 12.13 +/- 0.26 0.004% * 0.2969% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN LEU 104 10.93 +/- 0.38 0.007% * 0.1562% (0.53 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 18.03 +/- 0.51 0.000% * 0.2942% (0.99 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 16.21 +/- 0.57 0.001% * 0.1331% (0.45 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 20.41 +/- 0.45 0.000% * 0.2942% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 23.35 +/- 0.54 0.000% * 0.1801% (0.61 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 104 19.31 +/- 0.37 0.000% * 0.0520% (0.18 0.02 0.02) = 0.000% HA GLU- 14 - HN LEU 104 24.62 +/- 1.71 0.000% * 0.1114% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 30.58 +/- 2.72 0.000% * 0.2962% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 28.90 +/- 2.83 0.000% * 0.1445% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 26.37 +/- 0.21 0.000% * 0.1220% (0.41 0.02 0.02) = 0.000% Distance limit 2.99 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 = 4.44, residual support = 57.2: T HN PHE 97 - HN ASP- 105 3.48 +/- 0.18 99.939% * 98.9386% (0.73 4.44 57.19) = 100.000% kept HN LEU 115 - HN ASP- 105 12.81 +/- 0.23 0.042% * 0.4454% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HN ASP- 105 14.69 +/- 0.33 0.019% * 0.1705% (0.28 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 29.96 +/- 2.37 0.000% * 0.4454% (0.73 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 542 (9.39, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 7.41, residual support = 35.8: T HN LEU 104 - HN ASP- 105 2.45 +/- 0.12 99.997% * 99.9520% (0.87 7.41 35.79) = 100.000% kept HN PHE 72 - HN ASP- 105 14.05 +/- 0.34 0.003% * 0.0480% (0.15 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 543 (5.63, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 5.18, residual support = 130.5: O HA LYS+ 106 - HN LYS+ 106 2.84 +/- 0.01 100.000% *100.0000% (0.95 5.18 130.53) = 100.000% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 544 (4.80, 8.97, 118.18 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.51, residual support = 20.8: O HA ASP- 105 - HN LYS+ 106 2.47 +/- 0.03 99.999% * 98.2671% (0.92 3.51 20.76) = 100.000% kept HA LEU 80 - HN LYS+ 106 20.84 +/- 0.71 0.000% * 0.5734% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 24.57 +/- 0.40 0.000% * 0.6048% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 23.38 +/- 0.51 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN LYS+ 106 21.89 +/- 0.29 0.000% * 0.1871% (0.31 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 545 (4.80, 7.80, 116.22 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.47, residual support = 39.8: O HA ASP- 105 - HN ASP- 105 2.87 +/- 0.02 99.998% * 98.6321% (0.92 4.47 39.77) = 100.000% kept HA LEU 80 - HN ASP- 105 20.37 +/- 0.82 0.001% * 0.4526% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 22.95 +/- 0.41 0.000% * 0.4774% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 22.22 +/- 0.48 0.000% * 0.2902% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 105 22.87 +/- 0.31 0.000% * 0.1477% (0.31 0.02 0.02) = 0.000% Distance limit 4.18 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 = 0.481, support = 4.85, residual support = 22.1: O HA LEU 104 - HN ASP- 105 3.57 +/- 0.02 50.845% * 51.8050% (0.34 6.43 35.79) = 54.276% kept HA ILE 103 - HN ASP- 105 3.60 +/- 0.12 49.043% * 45.2446% (0.65 2.96 5.88) = 45.723% kept HA ASP- 44 - HN ASP- 105 10.79 +/- 0.24 0.068% * 0.3944% (0.84 0.02 0.02) = 0.001% HA THR 39 - HN ASP- 105 12.41 +/- 0.32 0.030% * 0.1051% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 105 16.29 +/- 0.57 0.006% * 0.3781% (0.80 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 105 17.52 +/- 0.50 0.004% * 0.3609% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 19.26 +/- 0.38 0.002% * 0.3609% (0.76 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 24.93 +/- 1.59 0.001% * 0.3429% (0.73 0.02 0.02) = 0.000% HA GLU- 79 - HN ASP- 105 22.90 +/- 0.47 0.001% * 0.1313% (0.28 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 29.57 +/- 2.66 0.000% * 0.3944% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 31.47 +/- 2.56 0.000% * 0.4096% (0.87 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 105 24.48 +/- 0.18 0.000% * 0.0729% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.75, residual support = 0.75: QD PHE 97 - HN VAL 107 4.01 +/- 0.39 98.946% * 97.0873% (0.87 0.75 0.75) = 99.974% kept HZ3 TRP 87 - HN VAL 107 8.71 +/- 0.43 1.045% * 2.3899% (0.80 0.02 0.02) = 0.026% HE3 TRP 49 - HN VAL 107 19.22 +/- 0.37 0.010% * 0.5227% (0.18 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 1 structures by 0.05 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.25, residual support = 19.8: O HA LYS+ 106 - HN VAL 107 2.20 +/- 0.02 100.000% *100.0000% (0.98 4.25 19.82) = 100.000% kept Distance limit 3.12 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 = 56.6: O HA VAL 107 - HN VAL 107 2.94 +/- 0.01 99.756% * 98.5973% (0.95 3.66 56.63) = 100.000% kept HA ALA 110 - HN VAL 107 8.17 +/- 0.33 0.222% * 0.0999% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 107 13.20 +/- 0.62 0.013% * 0.5690% (1.00 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 16.79 +/- 0.31 0.003% * 0.5394% (0.95 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 107 14.92 +/- 0.22 0.006% * 0.1945% (0.34 0.02 0.02) = 0.000% Distance limit 4.06 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 = 4.71, residual support = 57.2: QD PHE 97 - HN ASP- 105 3.70 +/- 0.20 98.416% * 99.5243% (0.87 4.71 57.19) = 99.994% kept HZ3 TRP 87 - HN ASP- 105 7.55 +/- 0.45 1.583% * 0.3903% (0.80 0.02 0.02) = 0.006% HE3 TRP 49 - HN ASP- 105 25.70 +/- 0.27 0.001% * 0.0854% (0.18 0.02 0.02) = 0.000% Distance limit 4.59 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 = 0.251, support = 0.0195, residual support = 0.0195: HA THR 94 - HN GLY 109 3.34 +/- 0.42 98.174% * 19.2756% (0.26 0.02 0.02) = 97.581% kept HA MET 92 - HN GLY 109 6.57 +/- 0.60 1.804% * 25.3346% (0.34 0.02 0.02) = 2.357% HA LYS+ 74 - HN GLY 109 13.87 +/- 0.51 0.022% * 55.3898% (0.74 0.02 0.02) = 0.063% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 552 (4.58, 8.60, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.567, support = 2.13, residual support = 8.55: O HA1 GLY 109 - HN GLY 109 2.26 +/- 0.01 49.753% * 57.4499% (0.73 1.76 9.44) = 58.583% kept O HA VAL 108 - HN GLY 109 2.25 +/- 0.03 50.236% * 40.2248% (0.34 2.66 7.28) = 41.417% kept HA ALA 47 - HN GLY 109 10.19 +/- 1.01 0.007% * 0.3825% (0.43 0.02 0.02) = 0.000% HA CYS 50 - HN GLY 109 11.57 +/- 0.81 0.003% * 0.6622% (0.74 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 15.62 +/- 0.88 0.000% * 0.5861% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 19.82 +/- 0.45 0.000% * 0.4641% (0.52 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 109 17.90 +/- 0.42 0.000% * 0.2305% (0.26 0.02 0.02) = 0.000% Distance limit 3.26 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 3.57 +/- 0.15 98.428% * 97.3112% (0.90 3.04 9.12) = 99.989% kept HN ILE 56 - HN ALA 110 7.23 +/- 0.40 1.530% * 0.6990% (0.98 0.02 4.55) = 0.011% HN LEU 63 - HN ALA 110 14.58 +/- 0.31 0.022% * 0.6582% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 16.05 +/- 0.58 0.013% * 0.6395% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 110 18.65 +/- 0.58 0.005% * 0.1249% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 110 21.92 +/- 0.60 0.002% * 0.2201% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 29.46 +/- 1.64 0.000% * 0.3471% (0.49 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 554 (4.57, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 2.07, residual support = 6.47: O HA1 GLY 109 - HN ALA 110 2.54 +/- 0.19 99.465% * 95.5707% (0.69 2.07 6.47) = 99.994% kept HA VAL 108 - HN ALA 110 6.34 +/- 0.06 0.442% * 1.0777% (0.80 0.02 0.02) = 0.005% HA ALA 47 - HN ALA 110 9.52 +/- 0.79 0.041% * 1.2070% (0.90 0.02 0.02) = 0.001% HA CYS 50 - HN ALA 110 9.25 +/- 0.51 0.046% * 0.9773% (0.73 0.02 0.02) = 0.000% HA TRP 49 - HN ALA 110 13.33 +/- 0.60 0.005% * 0.7081% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 110 21.30 +/- 0.45 0.000% * 0.4591% (0.34 0.02 0.02) = 0.000% Distance limit 3.49 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 2.86 +/- 0.03 98.934% * 88.1192% (0.18 2.74 9.58) = 99.973% kept HA ALA 91 - HN ALA 110 8.18 +/- 0.93 0.320% * 3.6692% (1.00 0.02 0.02) = 0.013% HA PRO 52 - HN ALA 110 6.70 +/- 0.28 0.617% * 1.2544% (0.34 0.02 0.02) = 0.009% HA VAL 107 - HN ALA 110 8.66 +/- 0.08 0.129% * 3.4786% (0.95 0.02 0.02) = 0.005% HA TRP 27 - HN ALA 110 21.05 +/- 0.50 0.001% * 3.4786% (0.95 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 556 (8.49, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 5.44, residual support = 25.8: T HN LYS+ 112 - HN LYS+ 111 4.32 +/- 0.03 99.769% * 99.3315% (0.99 5.44 25.83) = 100.000% kept HN THR 46 - HN LYS+ 111 12.41 +/- 0.30 0.180% * 0.0729% (0.20 0.02 0.02) = 0.000% HN LYS+ 74 - HN LYS+ 111 18.32 +/- 0.35 0.017% * 0.2085% (0.57 0.02 0.02) = 0.000% HN ASP- 78 - HN LYS+ 111 16.48 +/- 0.49 0.033% * 0.0568% (0.15 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 39.14 +/- 2.24 0.000% * 0.3303% (0.90 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.24 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 3.57 +/- 0.15 99.780% * 99.3808% (1.00 3.04 9.12) = 99.999% kept HN PHE 45 - HN LYS+ 111 10.01 +/- 0.28 0.220% * 0.6192% (0.95 0.02 0.02) = 0.001% Distance limit 4.29 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 = 0.869, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 10.43 +/- 0.31 58.245% * 58.2608% (1.00 0.02 0.02) = 79.614% kept HE22 GLN 116 - HN LYS+ 111 12.33 +/- 0.60 22.142% * 19.8732% (0.34 0.02 0.02) = 10.324% kept HD2 HIS 122 - HN LYS+ 111 12.51 +/- 0.22 19.614% * 21.8659% (0.38 0.02 0.02) = 10.062% kept Distance limit 4.45 A violated in 20 structures by 5.08 A, eliminated. Peak unassigned. Peak 559 (4.48, 7.58, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 3.04, residual support = 9.12: O HA ALA 110 - HN LYS+ 111 2.64 +/- 0.07 99.256% * 95.7626% (0.45 3.04 9.12) = 99.990% kept HA VAL 107 - HN LYS+ 111 6.08 +/- 0.16 0.667% * 1.3548% (0.97 0.02 0.02) = 0.010% HA ALA 91 - HN LYS+ 111 11.19 +/- 0.97 0.024% * 1.2177% (0.87 0.02 0.02) = 0.000% HA PHE 55 - HN LYS+ 111 9.65 +/- 0.56 0.046% * 0.2778% (0.20 0.02 0.02) = 0.000% HA GLN 90 - HN LYS+ 111 13.48 +/- 0.76 0.006% * 0.4789% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 21.66 +/- 0.38 0.000% * 0.9082% (0.65 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 7.2, residual support = 25.8: O HA LYS+ 111 - HN LYS+ 112 2.20 +/- 0.01 99.987% * 99.4674% (0.53 7.20 25.83) = 100.000% kept HA VAL 108 - HN LYS+ 112 9.87 +/- 0.22 0.012% * 0.2972% (0.57 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 15.30 +/- 0.64 0.001% * 0.2354% (0.45 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 561 (8.17, 8.43, 117.70 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 4.09, residual support = 20.7: T HN GLU- 114 - HN ASP- 113 2.69 +/- 0.09 95.315% * 98.6945% (0.81 4.09 20.75) = 99.978% kept HN GLN 116 - HN ASP- 113 4.48 +/- 0.09 4.467% * 0.4571% (0.76 0.02 1.50) = 0.022% HN THR 118 - HN ASP- 113 7.50 +/- 0.12 0.206% * 0.3297% (0.55 0.02 0.02) = 0.001% HN PHE 60 - HN ASP- 113 12.12 +/- 0.22 0.012% * 0.2095% (0.35 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 23.84 +/- 0.43 0.000% * 0.3091% (0.52 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 562 (8.43, 8.16, 121.97 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 4.09, residual support = 20.7: T HN ASP- 113 - HN GLU- 114 2.69 +/- 0.09 100.000% *100.0000% (1.00 4.09 20.75) = 100.000% kept Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.15, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 3.76, residual support = 39.1: O HA GLU- 114 - HN GLU- 114 2.81 +/- 0.03 97.222% * 97.9394% (0.97 3.76 39.15) = 99.992% kept HA LEU 115 - HN GLU- 114 5.10 +/- 0.10 2.763% * 0.2837% (0.53 0.02 15.56) = 0.008% HA CYS 53 - HN GLU- 114 12.30 +/- 0.14 0.014% * 0.1664% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 114 23.41 +/- 0.63 0.000% * 0.4677% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 26.11 +/- 0.32 0.000% * 0.3704% (0.69 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 25.93 +/- 0.52 0.000% * 0.2624% (0.49 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 29.65 +/- 0.33 0.000% * 0.5100% (0.95 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.53, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 2.08, residual support = 5.67: HA LYS+ 111 - HN ASP- 113 3.47 +/- 0.15 99.773% * 99.1590% (0.74 2.08 5.67) = 99.999% kept HA VAL 108 - HN ASP- 113 10.31 +/- 0.43 0.149% * 0.2739% (0.21 0.02 0.02) = 0.000% HA PRO 52 - HN ASP- 113 11.69 +/- 0.43 0.071% * 0.3747% (0.29 0.02 0.02) = 0.000% HA ALA 47 - HN ASP- 113 17.48 +/- 0.65 0.006% * 0.1924% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.37, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 3.19, residual support = 13.6: O HA ASP- 113 - HN ASP- 113 2.77 +/- 0.03 99.890% * 97.9678% (0.85 3.19 13.57) = 100.000% kept HA ILE 56 - HN ASP- 113 8.98 +/- 0.21 0.087% * 0.3733% (0.52 0.02 0.02) = 0.000% HA PHE 59 - HN ASP- 113 11.52 +/- 0.38 0.020% * 0.3733% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 17.54 +/- 0.33 0.002% * 0.2996% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 23.42 +/- 0.22 0.000% * 0.4929% (0.68 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 113 20.09 +/- 0.59 0.001% * 0.0950% (0.13 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 29.05 +/- 0.50 0.000% * 0.3982% (0.55 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.864, support = 7.09, residual support = 70.2: T HN GLN 116 - HN LEU 115 2.68 +/- 0.08 40.737% * 70.3620% (0.99 8.18 102.04) = 63.130% kept HN GLU- 114 - HN LEU 115 2.54 +/- 0.11 57.189% * 29.2663% (0.65 5.22 15.56) = 36.863% kept HN THR 118 - HN LEU 115 4.42 +/- 0.09 2.054% * 0.1641% (0.95 0.02 0.13) = 0.007% HN PHE 60 - HN LEU 115 9.60 +/- 0.30 0.020% * 0.1326% (0.76 0.02 0.02) = 0.000% HN LEU 71 - HN LEU 115 20.13 +/- 0.48 0.000% * 0.0482% (0.28 0.02 0.02) = 0.000% HN GLU- 15 - HN LEU 115 27.28 +/- 0.88 0.000% * 0.0268% (0.15 0.02 0.02) = 0.000% Distance limit 2.97 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 = 102.0: T HN LEU 115 - HN GLN 116 2.68 +/- 0.08 99.994% * 99.6632% (0.98 8.18 102.04) = 100.000% kept HN PHE 97 - HN GLN 116 13.74 +/- 0.27 0.006% * 0.2436% (0.98 0.02 0.02) = 0.000% HN ALA 12 - HN GLN 116 35.58 +/- 1.54 0.000% * 0.0933% (0.38 0.02 0.02) = 0.000% Distance limit 3.45 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 = 5.64, residual support = 28.8: T HN SER 117 - HN GLN 116 2.88 +/- 0.04 100.000% * 99.6343% (0.97 5.64 28.81) = 100.000% kept HN GLY 16 - HN GLN 116 23.67 +/- 0.67 0.000% * 0.2932% (0.80 0.02 0.02) = 0.000% HN SER 82 - HN GLN 116 26.74 +/- 0.44 0.000% * 0.0725% (0.20 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.967, support = 4.21, residual support = 16.3: T HN THR 118 - HN SER 117 2.51 +/- 0.07 68.406% * 33.0304% (0.95 2.93 5.14) = 52.895% kept T HN GLN 116 - HN SER 117 2.88 +/- 0.04 30.240% * 66.5306% (0.99 5.64 28.81) = 47.100% kept HN GLU- 114 - HN SER 117 4.84 +/- 0.10 1.346% * 0.1540% (0.65 0.02 0.72) = 0.005% T HN PHE 60 - HN SER 117 11.53 +/- 0.24 0.007% * 0.1820% (0.76 0.02 0.02) = 0.000% HN LEU 71 - HN SER 117 20.34 +/- 0.49 0.000% * 0.0662% (0.28 0.02 0.02) = 0.000% HN GLU- 15 - HN SER 117 28.05 +/- 0.81 0.000% * 0.0367% (0.15 0.02 0.02) = 0.000% Distance limit 2.90 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 = 1.95, residual support = 115.0: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.995% * 98.1191% (0.95 1.95 114.97) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 9.07 +/- 0.61 0.005% * 1.0260% (0.96 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 16.90 +/- 0.91 0.000% * 0.5593% (0.53 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 116 25.27 +/- 1.46 0.000% * 0.2956% (0.28 0.02 0.02) = 0.000% Distance limit 2.56 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 = 1.95, residual support = 115.0: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 99.949% * 97.4727% (0.90 1.95 114.97) = 99.999% kept HN ALA 120 - HE22 GLN 116 6.45 +/- 0.73 0.049% * 1.0919% (0.98 0.02 0.02) = 0.001% HN ALA 57 - HE22 GLN 116 12.11 +/- 1.54 0.001% * 0.9305% (0.84 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 116 13.04 +/- 0.86 0.001% * 0.1951% (0.18 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 116 26.77 +/- 2.38 0.000% * 0.3097% (0.28 0.02 0.02) = 0.000% Distance limit 2.56 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 = 0.75, residual support = 1.5: HA ASP- 113 - HN GLN 116 3.81 +/- 0.16 97.098% * 91.8913% (1.00 0.75 1.50) = 99.952% kept HA ILE 56 - HN GLN 116 7.60 +/- 0.26 1.607% * 1.4896% (0.61 0.02 0.02) = 0.027% HA PHE 59 - HN GLN 116 7.99 +/- 0.42 1.225% * 1.4896% (0.61 0.02 0.02) = 0.020% HA LEU 123 - HN GLN 116 13.15 +/- 0.31 0.059% * 1.1954% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 20.43 +/- 0.32 0.004% * 1.9665% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 116 19.86 +/- 0.56 0.005% * 0.3789% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 26.25 +/- 0.52 0.001% * 1.5887% (0.65 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.01, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 7.0, residual support = 115.0: O HA GLN 116 - HN GLN 116 2.70 +/- 0.01 99.998% * 98.6418% (1.00 7.00 114.97) = 100.000% kept HA VAL 70 - HN GLN 116 20.00 +/- 0.46 0.001% * 0.2817% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 116 19.74 +/- 0.53 0.001% * 0.1935% (0.69 0.02 0.02) = 0.000% HA SER 48 - HN GLN 116 21.60 +/- 0.42 0.000% * 0.0702% (0.25 0.02 0.02) = 0.000% HA1 GLY 16 - HN GLN 116 22.70 +/- 0.69 0.000% * 0.0558% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 29.07 +/- 0.44 0.000% * 0.2444% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 27.19 +/- 0.70 0.000% * 0.1371% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 28.38 +/- 0.45 0.000% * 0.1709% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 29.88 +/- 0.48 0.000% * 0.2046% (0.73 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.964, support = 7.24, residual support = 208.6: O HA LEU 115 - HN LEU 115 2.82 +/- 0.02 80.384% * 68.8963% (1.00 7.47 229.27) = 90.315% kept O HA GLU- 114 - HN LEU 115 3.57 +/- 0.03 19.607% * 30.2896% (0.65 5.07 15.56) = 9.685% kept HA ARG+ 54 - HN LEU 115 13.66 +/- 0.29 0.006% * 0.1196% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 17.64 +/- 0.43 0.001% * 0.0973% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 22.39 +/- 0.73 0.000% * 0.1480% (0.80 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 24.48 +/- 0.63 0.000% * 0.1849% (1.00 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 24.26 +/- 0.40 0.000% * 0.1749% (0.95 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 115 21.52 +/- 0.48 0.000% * 0.0324% (0.18 0.02 0.02) = 0.000% HA THR 26 - HN LEU 115 27.95 +/- 0.40 0.000% * 0.0571% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 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 = 3.56, residual support = 16.4: O HA SER 117 - HN SER 117 2.81 +/- 0.02 99.994% * 96.8735% (0.38 3.56 16.44) = 100.000% kept HA ASP- 62 - HN SER 117 14.19 +/- 0.44 0.006% * 1.3702% (0.95 0.02 0.02) = 0.000% HB THR 26 - HN SER 117 29.72 +/- 0.40 0.000% * 1.1069% (0.76 0.02 0.02) = 0.000% HA SER 82 - HN SER 117 27.82 +/- 0.46 0.000% * 0.6494% (0.45 0.02 0.02) = 0.000% Distance limit 3.41 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 = 5.9, residual support = 49.1: T HN ILE 119 - HN ALA 120 2.79 +/- 0.06 99.999% * 99.0962% (0.83 5.90 49.11) = 100.000% kept HN ILE 89 - HN ALA 120 21.60 +/- 0.38 0.000% * 0.3740% (0.92 0.02 0.02) = 0.000% HN SER 37 - HN ALA 120 24.67 +/- 0.59 0.000% * 0.3617% (0.89 0.02 0.02) = 0.000% T HN CYS 21 - HN ALA 120 23.30 +/- 0.36 0.000% * 0.1680% (0.41 0.02 0.02) = 0.000% Distance limit 3.42 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 = 6.74, residual support = 50.3: HN HIS 122 - HN LYS+ 121 2.71 +/- 0.06 98.780% * 99.4550% (0.80 6.74 50.25) = 99.999% kept QE PHE 59 - HN LYS+ 121 5.71 +/- 0.32 1.204% * 0.0736% (0.20 0.02 0.02) = 0.001% HN PHE 59 - HN LYS+ 121 11.78 +/- 0.23 0.015% * 0.1790% (0.49 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 17.85 +/- 0.53 0.001% * 0.2924% (0.79 0.02 0.02) = 0.000% Distance limit 3.21 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 = 5.62, residual support = 31.5: HN LEU 123 - HN HIS 122 2.40 +/- 0.17 99.792% * 99.5616% (0.26 5.62 31.52) = 100.000% kept HN ALA 124 - HN HIS 122 6.77 +/- 0.13 0.207% * 0.1216% (0.09 0.02 0.02) = 0.000% HE21 GLN 17 - HN HIS 122 21.45 +/- 0.80 0.000% * 0.1663% (0.12 0.02 0.02) = 0.000% HZ2 TRP 49 - HN HIS 122 23.65 +/- 0.52 0.000% * 0.1505% (0.11 0.02 0.02) = 0.000% Distance limit 2.95 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 = 5.62, residual support = 31.5: HN HIS 122 - HN LEU 123 2.40 +/- 0.17 99.846% * 99.0965% (0.87 5.62 31.52) = 100.000% kept QE PHE 59 - HN LEU 123 7.41 +/- 0.69 0.150% * 0.2138% (0.53 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 13.20 +/- 0.25 0.004% * 0.3644% (0.90 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 19.26 +/- 0.75 0.000% * 0.3254% (0.80 0.02 0.02) = 0.000% Distance limit 3.11 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 = 4.54, residual support = 15.1: O HA LEU 123 - HN ALA 124 2.29 +/- 0.03 99.996% * 97.8907% (1.00 4.54 15.06) = 100.000% kept HA LEU 40 - HN ALA 124 15.24 +/- 1.09 0.001% * 0.2104% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 124 16.84 +/- 0.99 0.001% * 0.3877% (0.90 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 18.36 +/- 0.37 0.000% * 0.4284% (0.99 0.02 0.02) = 0.000% HA ASP- 113 - HN ALA 124 17.62 +/- 0.40 0.000% * 0.2447% (0.57 0.02 0.02) = 0.000% HA PRO 58 - HN ALA 124 17.15 +/- 0.47 0.001% * 0.1475% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 22.43 +/- 1.24 0.000% * 0.4237% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 124 21.69 +/- 1.18 0.000% * 0.1334% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ALA 124 26.87 +/- 2.02 0.000% * 0.1334% (0.31 0.02 0.02) = 0.000% Distance limit 4.12 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 = 1.9, residual support = 9.51: O HA ALA 124 - HN ALA 124 2.77 +/- 0.21 99.993% * 96.0784% (1.00 1.90 9.51) = 100.000% kept HA LEU 115 - HN ALA 124 14.68 +/- 0.28 0.005% * 0.4541% (0.45 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 23.87 +/- 0.47 0.000% * 0.9775% (0.97 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 124 20.35 +/- 1.17 0.001% * 0.3126% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 124 25.01 +/- 1.30 0.000% * 0.6958% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 124 21.90 +/- 0.89 0.000% * 0.1774% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 27.12 +/- 1.13 0.000% * 0.4930% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 32.04 +/- 0.60 0.000% * 0.8111% (0.80 0.02 0.02) = 0.000% Distance limit 3.90 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 3.30 +/- 0.07 99.986% * 99.4067% (1.00 4.35 31.52) = 100.000% kept HA VAL 41 - HN LEU 123 15.12 +/- 0.81 0.011% * 0.3656% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 123 20.06 +/- 0.37 0.002% * 0.1139% (0.25 0.02 0.02) = 0.000% HA MET 92 - HN LEU 123 23.13 +/- 0.24 0.001% * 0.1139% (0.25 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 583 (4.38, 7.46, 121.46 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.95, residual support = 193.8: O HA LEU 123 - HN LEU 123 2.90 +/- 0.04 99.962% * 98.3821% (1.00 5.95 193.84) = 100.000% kept HA LYS+ 99 - HN LEU 123 14.77 +/- 0.79 0.006% * 0.2974% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN LEU 123 13.44 +/- 0.86 0.011% * 0.1614% (0.49 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 14.93 +/- 0.23 0.005% * 0.3286% (0.99 0.02 0.02) = 0.000% HA ASP- 113 - HN LEU 123 13.85 +/- 0.38 0.009% * 0.1877% (0.57 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 123 14.98 +/- 0.25 0.005% * 0.1131% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 20.85 +/- 0.97 0.001% * 0.3250% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 123 21.34 +/- 1.00 0.001% * 0.1023% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN LEU 123 27.23 +/- 1.78 0.000% * 0.1023% (0.31 0.02 0.02) = 0.000% Distance limit 3.55 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 = 6.34, residual support = 67.8: HD2 HIS 122 - HN HIS 122 2.51 +/- 0.20 99.972% * 97.0683% (0.11 6.34 67.79) = 100.000% kept HE22 GLN 116 - HN HIS 122 10.24 +/- 0.71 0.027% * 0.3387% (0.12 0.02 0.02) = 0.000% HE22 GLN 17 - HN HIS 122 22.68 +/- 0.68 0.000% * 0.9731% (0.35 0.02 0.02) = 0.000% HE22 GLN 90 - HN HIS 122 26.05 +/- 1.57 0.000% * 0.7587% (0.27 0.02 0.02) = 0.000% HE22 GLN 32 - HN HIS 122 27.26 +/- 1.65 0.000% * 0.8612% (0.31 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.88, 7.24, 114.00 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 5.03, residual support = 67.8: O HA HIS 122 - HN HIS 122 2.89 +/- 0.02 99.988% * 99.2609% (0.30 5.03 67.79) = 100.000% kept HA VAL 41 - HN HIS 122 13.50 +/- 0.78 0.010% * 0.4716% (0.35 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 17.75 +/- 0.44 0.002% * 0.2676% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.539, support = 5.89, residual support = 259.7: O HA LYS+ 121 - HN LYS+ 121 2.77 +/- 0.01 79.707% * 50.7939% (0.49 6.37 317.03) = 81.788% kept O HA ALA 120 - HN LYS+ 121 3.53 +/- 0.02 18.897% * 47.7014% (0.77 3.76 2.06) = 18.210% kept QB SER 117 - HN LYS+ 121 5.46 +/- 0.16 1.389% * 0.0732% (0.22 0.02 0.02) = 0.002% HA LYS+ 65 - HN LYS+ 121 15.15 +/- 0.50 0.003% * 0.2360% (0.72 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 16.14 +/- 0.37 0.002% * 0.1807% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 20.95 +/- 0.95 0.000% * 0.2489% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 23.79 +/- 0.42 0.000% * 0.2489% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 24.28 +/- 0.45 0.000% * 0.2107% (0.64 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 121 21.41 +/- 0.29 0.000% * 0.0812% (0.25 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 23.42 +/- 0.16 0.000% * 0.1384% (0.42 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 121 22.16 +/- 0.53 0.000% * 0.0406% (0.12 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 121 24.87 +/- 0.66 0.000% * 0.0461% (0.14 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 589 (3.96, 7.43, 118.69 ppm): 13 chemical-shift based assignments, quality = 0.739, support = 3.59, residual support = 12.1: O HA ALA 120 - HN ALA 120 2.78 +/- 0.04 95.366% * 95.8941% (0.74 3.59 12.12) = 99.991% kept HA LYS+ 121 - HN ALA 120 5.14 +/- 0.11 2.440% * 0.2503% (0.35 0.02 2.06) = 0.007% QB SER 117 - HN ALA 120 5.22 +/- 0.08 2.186% * 0.0902% (0.12 0.02 5.10) = 0.002% HA LYS+ 65 - HN ALA 120 14.99 +/- 0.51 0.004% * 0.6654% (0.92 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 16.65 +/- 0.35 0.002% * 0.2990% (0.41 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 21.25 +/- 0.87 0.000% * 0.6654% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 20.57 +/- 0.37 0.001% * 0.3508% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 24.70 +/- 0.39 0.000% * 0.6654% (0.92 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 24.04 +/- 0.46 0.000% * 0.3775% (0.52 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 120 22.23 +/- 0.24 0.000% * 0.2058% (0.28 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 120 23.18 +/- 0.51 0.000% * 0.2058% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 120 26.86 +/- 0.66 0.000% * 0.2275% (0.31 0.02 0.02) = 0.000% HA SER 48 - HN ALA 120 25.52 +/- 0.38 0.000% * 0.1029% (0.14 0.02 0.02) = 0.000% Distance limit 3.33 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 = 4.63, residual support = 15.1: HB2 LEU 123 - HN ALA 124 4.01 +/- 0.20 99.317% * 96.5465% (0.76 4.63 15.06) = 99.997% kept HB2 LYS+ 121 - HN ALA 124 9.45 +/- 0.25 0.598% * 0.3963% (0.73 0.02 0.02) = 0.002% QD LYS+ 65 - HN ALA 124 14.37 +/- 0.77 0.053% * 0.4171% (0.76 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 124 18.86 +/- 1.25 0.010% * 0.5163% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 19.84 +/- 1.23 0.008% * 0.5163% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 22.04 +/- 0.69 0.004% * 0.2657% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 23.91 +/- 0.32 0.002% * 0.4370% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN ALA 124 22.84 +/- 0.97 0.003% * 0.1361% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 124 22.64 +/- 0.88 0.003% * 0.1080% (0.20 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 124 25.70 +/- 0.38 0.001% * 0.2048% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 29.74 +/- 0.85 0.001% * 0.4559% (0.84 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.02 A, kept. Peak 593 (1.36, 7.45, 128.80 ppm): 16 chemical-shift based assignments, quality = 0.647, support = 1.9, residual support = 9.51: O QB ALA 124 - HN ALA 124 2.24 +/- 0.27 99.992% * 87.7271% (0.65 1.90 9.51) = 100.000% kept HB2 LEU 63 - HN ALA 124 13.31 +/- 0.63 0.003% * 0.5354% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 124 14.97 +/- 0.72 0.001% * 0.8076% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 15.68 +/- 0.83 0.001% * 0.8076% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 17.92 +/- 0.45 0.000% * 1.2374% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 18.99 +/- 0.91 0.000% * 1.0902% (0.76 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 18.07 +/- 0.64 0.000% * 0.6944% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 20.00 +/- 0.47 0.000% * 1.0902% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 21.76 +/- 0.35 0.000% * 1.2793% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 21.45 +/- 1.32 0.000% * 0.9799% (0.69 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 22.76 +/- 0.84 0.000% * 0.9228% (0.65 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 24.39 +/- 0.54 0.000% * 1.2374% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 23.10 +/- 1.81 0.000% * 0.6944% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 124 24.66 +/- 1.98 0.000% * 0.2498% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 124 25.50 +/- 1.27 0.000% * 0.2498% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 124 29.58 +/- 1.08 0.000% * 0.3966% (0.28 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.972, support = 3.89, residual support = 24.0: HA ALA 120 - HN LEU 123 3.03 +/- 0.17 74.373% * 70.1295% (0.99 4.15 26.91) = 87.966% kept HA LYS+ 121 - HN LEU 123 3.66 +/- 0.14 25.481% * 28.0010% (0.84 1.97 2.42) = 12.033% kept QB SER 117 - HN LEU 123 8.70 +/- 0.17 0.133% * 0.1660% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 13.72 +/- 0.55 0.009% * 0.2342% (0.69 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 18.83 +/- 0.44 0.001% * 0.3058% (0.90 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 19.20 +/- 1.08 0.001% * 0.2606% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 26.26 +/- 0.39 0.000% * 0.3291% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 25.59 +/- 0.20 0.000% * 0.2606% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 25.99 +/- 0.52 0.000% * 0.2606% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 123 23.85 +/- 0.30 0.000% * 0.0526% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 595 (2.76, 7.46, 121.46 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 4.84, residual support = 31.5: HB3 HIS 122 - HN LEU 123 3.97 +/- 0.45 94.904% * 99.3107% (0.99 4.84 31.52) = 99.983% kept QE LYS+ 121 - HN LEU 123 6.80 +/- 0.50 5.091% * 0.3165% (0.76 0.02 2.42) = 0.017% HG2 GLN 30 - HN LEU 123 24.26 +/- 0.67 0.002% * 0.1152% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - HN LEU 123 29.26 +/- 0.68 0.001% * 0.2016% (0.49 0.02 0.02) = 0.000% HB3 ASN 28 - HN LEU 123 26.44 +/- 1.10 0.001% * 0.0561% (0.14 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 596 (1.85, 7.46, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.764, support = 5.52, residual support = 193.8: HG LEU 123 - HN LEU 123 3.55 +/- 0.13 97.260% * 96.6342% (0.76 5.52 193.84) = 99.996% kept QB LYS+ 66 - HN LEU 123 6.87 +/- 0.57 2.155% * 0.0907% (0.20 0.02 0.02) = 0.002% HB3 ASP- 105 - HN LEU 123 9.26 +/- 0.53 0.350% * 0.3504% (0.76 0.02 0.02) = 0.001% HG3 PRO 68 - HN LEU 123 12.14 +/- 1.97 0.148% * 0.3977% (0.87 0.02 0.02) = 0.001% QB LYS+ 106 - HN LEU 123 13.16 +/- 0.34 0.040% * 0.2056% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 123 16.51 +/- 0.52 0.010% * 0.3830% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 16.58 +/- 0.87 0.010% * 0.2232% (0.49 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 123 16.40 +/- 0.87 0.011% * 0.1564% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 20.73 +/- 0.79 0.003% * 0.2966% (0.65 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 123 16.97 +/- 0.32 0.008% * 0.0620% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 22.72 +/- 0.45 0.001% * 0.3504% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 23.35 +/- 0.40 0.001% * 0.3671% (0.80 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 26.68 +/- 0.85 0.001% * 0.2596% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 27.40 +/- 0.40 0.000% * 0.2232% (0.49 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 1 structures by 0.06 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 5.84, residual support = 193.8: O HB2 LEU 123 - HN LEU 123 2.46 +/- 0.31 97.858% * 97.2449% (0.76 5.84 193.84) = 99.993% kept HB2 LYS+ 121 - HN LEU 123 5.00 +/- 0.21 2.133% * 0.3162% (0.73 0.02 2.42) = 0.007% QD LYS+ 65 - HN LEU 123 14.15 +/- 0.58 0.004% * 0.3327% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 17.22 +/- 1.25 0.001% * 0.4119% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 123 18.43 +/- 0.96 0.001% * 0.4119% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 17.82 +/- 0.66 0.001% * 0.2119% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 20.07 +/- 0.26 0.000% * 0.3486% (0.80 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 123 21.50 +/- 0.50 0.000% * 0.1634% (0.38 0.02 0.02) = 0.000% HB2 LEU 73 - HN LEU 123 20.36 +/- 0.99 0.000% * 0.1086% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LEU 123 19.83 +/- 0.89 0.001% * 0.0862% (0.20 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 26.21 +/- 0.70 0.000% * 0.3637% (0.84 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.03 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.39, residual support = 193.8: QD1 LEU 123 - HN LEU 123 2.37 +/- 0.34 96.441% * 98.8098% (0.90 6.39 193.84) = 99.998% kept QD2 LEU 123 - HN LEU 123 4.28 +/- 0.11 3.389% * 0.0532% (0.15 0.02 193.84) = 0.002% QG1 VAL 70 - HN LEU 123 8.76 +/- 0.65 0.066% * 0.2370% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 123 10.04 +/- 0.63 0.029% * 0.3420% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HN LEU 123 9.51 +/- 0.97 0.071% * 0.0532% (0.15 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 15.12 +/- 0.57 0.002% * 0.1953% (0.57 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 16.63 +/- 0.65 0.001% * 0.3094% (0.90 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 601 (3.96, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.262, support = 6.35, residual support = 28.1: O HA LYS+ 121 - HN HIS 122 3.55 +/- 0.05 59.977% * 42.8052% (0.20 7.05 50.25) = 53.782% kept HA ALA 120 - HN HIS 122 3.83 +/- 0.30 39.418% * 55.9699% (0.33 5.52 2.41) = 46.218% kept QB SER 117 - HN HIS 122 7.77 +/- 0.16 0.563% * 0.0534% (0.09 0.02 0.02) = 0.001% HA LYS+ 65 - HN HIS 122 12.98 +/- 0.58 0.027% * 0.1979% (0.33 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 16.44 +/- 0.50 0.007% * 0.1387% (0.23 0.02 0.02) = 0.000% HA2 GLY 16 - HN HIS 122 18.54 +/- 1.03 0.003% * 0.2069% (0.34 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 23.90 +/- 0.56 0.001% * 0.2069% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 24.24 +/- 0.45 0.001% * 0.1638% (0.27 0.02 0.02) = 0.000% HD2 PRO 52 - HN HIS 122 21.77 +/- 0.29 0.001% * 0.0731% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 23.69 +/- 0.21 0.001% * 0.1043% (0.17 0.02 0.02) = 0.000% HA GLN 32 - HN HIS 122 23.25 +/- 0.93 0.001% * 0.0424% (0.07 0.02 0.02) = 0.000% HA ALA 88 - HN HIS 122 22.70 +/- 0.63 0.001% * 0.0375% (0.06 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 602 (3.70, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.262, support = 2.8, residual support = 7.43: HA ILE 119 - HN HIS 122 3.58 +/- 0.14 87.076% * 47.5389% (0.27 2.66 8.23) = 86.209% kept HA THR 118 - HN HIS 122 4.99 +/- 0.22 12.885% * 51.3931% (0.21 3.63 2.42) = 13.791% kept HD3 PRO 58 - HN HIS 122 13.80 +/- 0.27 0.027% * 0.1299% (0.10 0.02 0.02) = 0.000% HA2 GLY 109 - HN HIS 122 17.34 +/- 0.27 0.007% * 0.1442% (0.11 0.02 0.02) = 0.000% HA VAL 75 - HN HIS 122 21.00 +/- 0.50 0.002% * 0.2458% (0.19 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 21.56 +/- 0.63 0.002% * 0.2274% (0.17 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 26.55 +/- 0.24 0.001% * 0.3209% (0.24 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 603 (3.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.109, support = 5.15, residual support = 67.8: O HB2 HIS 122 - HN HIS 122 3.62 +/- 0.03 97.974% * 98.4298% (0.11 5.15 67.79) = 99.995% kept HA LEU 63 - HN HIS 122 7.02 +/- 0.43 1.964% * 0.2170% (0.06 0.02 0.02) = 0.004% HA LYS+ 112 - HN HIS 122 12.37 +/- 0.18 0.061% * 0.7014% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HN HIS 122 27.61 +/- 0.60 0.001% * 0.6518% (0.19 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.76, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.326, support = 5.97, residual support = 67.8: O HB3 HIS 122 - HN HIS 122 2.60 +/- 0.15 99.357% * 99.4839% (0.33 5.97 67.79) = 99.999% kept QE LYS+ 121 - HN HIS 122 6.12 +/- 0.23 0.643% * 0.2191% (0.21 0.02 50.25) = 0.001% HB3 ASP- 78 - HN HIS 122 26.96 +/- 0.68 0.000% * 0.2337% (0.23 0.02 0.02) = 0.000% HG2 GLN 30 - HN HIS 122 22.56 +/- 0.68 0.000% * 0.0633% (0.06 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.322, support = 7.15, residual support = 48.8: HB2 LYS+ 121 - HN HIS 122 3.36 +/- 0.30 81.331% * 71.9675% (0.33 7.31 50.25) = 92.121% kept HB2 LEU 123 - HN HIS 122 4.48 +/- 0.44 18.599% * 26.9159% (0.17 5.31 31.52) = 7.879% kept QD LYS+ 65 - HN HIS 122 13.57 +/- 0.52 0.021% * 0.2009% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 16.06 +/- 1.25 0.008% * 0.1511% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HN HIS 122 18.01 +/- 0.82 0.004% * 0.2063% (0.35 0.02 0.02) = 0.000% QB ALA 57 - HN HIS 122 14.25 +/- 0.19 0.015% * 0.0365% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 17.93 +/- 0.33 0.004% * 0.1095% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN HIS 122 16.18 +/- 0.58 0.007% * 0.0519% (0.09 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN HIS 122 17.79 +/- 0.95 0.004% * 0.0856% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN HIS 122 16.88 +/- 0.46 0.005% * 0.0321% (0.05 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 23.94 +/- 0.73 0.001% * 0.2063% (0.35 0.02 0.02) = 0.000% HB3 MET 92 - HN HIS 122 19.27 +/- 0.56 0.002% * 0.0365% (0.06 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.339, support = 6.59, residual support = 50.3: HB3 LYS+ 121 - HN HIS 122 3.33 +/- 0.24 91.100% * 68.6954% (0.35 6.57 50.25) = 96.139% kept HD2 LYS+ 121 - HN HIS 122 5.27 +/- 0.60 8.278% * 30.3456% (0.15 6.92 50.25) = 3.859% kept QD LYS+ 66 - HN HIS 122 8.37 +/- 0.93 0.509% * 0.1707% (0.28 0.02 0.02) = 0.001% HG LEU 104 - HN HIS 122 11.14 +/- 0.63 0.070% * 0.2090% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN HIS 122 14.11 +/- 0.26 0.017% * 0.1968% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN HIS 122 13.72 +/- 0.39 0.020% * 0.0727% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 18.69 +/- 0.69 0.003% * 0.1912% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN HIS 122 20.40 +/- 1.44 0.002% * 0.0593% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN HIS 122 20.52 +/- 0.43 0.002% * 0.0593% (0.10 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.307, support = 6.22, residual support = 31.5: QD1 LEU 123 - HN HIS 122 2.87 +/- 0.42 98.226% * 98.4645% (0.31 6.22 31.52) = 99.995% kept HB3 LEU 63 - HN HIS 122 7.69 +/- 1.06 1.170% * 0.2362% (0.23 0.02 0.02) = 0.003% QG1 VAL 70 - HN HIS 122 8.04 +/- 0.60 0.354% * 0.3620% (0.35 0.02 0.02) = 0.001% HB3 LEU 104 - HN HIS 122 8.87 +/- 0.63 0.222% * 0.1921% (0.19 0.02 0.02) = 0.000% QG1 VAL 18 - HN HIS 122 13.59 +/- 0.66 0.015% * 0.3644% (0.35 0.02 0.02) = 0.000% QD1 LEU 71 - HN HIS 122 15.52 +/- 0.67 0.006% * 0.3168% (0.31 0.02 0.02) = 0.000% QG1 VAL 108 - HN HIS 122 14.69 +/- 0.36 0.008% * 0.0640% (0.06 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.52, support = 2.41, residual support = 6.79: HA THR 118 - HN LYS+ 121 3.18 +/- 0.09 77.464% * 43.6842% (0.49 2.41 8.91) = 73.225% kept HA ILE 119 - HN LYS+ 121 3.91 +/- 0.04 22.518% * 54.9475% (0.61 2.40 0.99) = 26.774% kept HD3 PRO 58 - HN LYS+ 121 13.77 +/- 0.24 0.012% * 0.1664% (0.22 0.02 0.02) = 0.000% HA2 GLY 109 - HN LYS+ 121 16.10 +/- 0.13 0.005% * 0.1847% (0.25 0.02 0.02) = 0.000% HA VAL 75 - HN LYS+ 121 21.89 +/- 0.36 0.001% * 0.3149% (0.42 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 21.69 +/- 0.45 0.001% * 0.2913% (0.39 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 26.30 +/- 0.18 0.000% * 0.4111% (0.55 0.02 0.02) = 0.000% Distance limit 3.65 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 = 6.93, residual support = 317.0: O HB2 LYS+ 121 - HN LYS+ 121 2.32 +/- 0.48 97.783% * 98.2469% (0.76 6.93 317.03) = 99.997% kept HB2 LEU 123 - HN LYS+ 121 4.95 +/- 0.37 2.201% * 0.1458% (0.39 0.02 2.42) = 0.003% QD LYS+ 65 - HN LYS+ 121 15.27 +/- 0.52 0.002% * 0.2891% (0.77 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 16.21 +/- 1.26 0.002% * 0.2176% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 121 14.18 +/- 0.64 0.004% * 0.0747% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - HN LYS+ 121 19.58 +/- 0.75 0.001% * 0.2969% (0.79 0.02 0.02) = 0.000% QB ALA 57 - HN LYS+ 121 14.52 +/- 0.14 0.003% * 0.0525% (0.14 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 17.46 +/- 0.29 0.001% * 0.1576% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 121 14.86 +/- 0.48 0.003% * 0.0462% (0.12 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LYS+ 121 18.86 +/- 0.97 0.001% * 0.1232% (0.33 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 24.49 +/- 0.53 0.000% * 0.2969% (0.79 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 121 18.45 +/- 0.64 0.001% * 0.0525% (0.14 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.01 A, kept. Peak 610 (1.50, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.473, support = 4.63, residual support = 190.3: HD2 LYS+ 121 - HN LYS+ 121 3.89 +/- 0.61 22.221% * 82.6105% (0.64 5.63 317.03) = 59.755% kept QB ALA 120 - HN LYS+ 121 2.99 +/- 0.06 77.570% * 15.9378% (0.22 3.13 2.06) = 40.244% kept HG LEU 115 - HN LYS+ 121 8.81 +/- 0.51 0.129% * 0.1018% (0.22 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 121 10.13 +/- 0.86 0.060% * 0.1505% (0.33 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 121 12.65 +/- 0.54 0.014% * 0.1782% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 15.52 +/- 0.46 0.004% * 0.3177% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 20.20 +/- 0.58 0.001% * 0.3654% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 21.79 +/- 0.38 0.001% * 0.3380% (0.74 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.02 A, kept. Peak 611 (1.15, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.774, support = 5.9, residual support = 317.0: HG2 LYS+ 121 - HN LYS+ 121 3.84 +/- 0.07 91.168% * 99.0757% (0.77 5.90 317.03) = 99.991% kept HG13 ILE 119 - HN LYS+ 121 5.79 +/- 0.27 8.039% * 0.0688% (0.16 0.02 0.99) = 0.006% QG2 VAL 107 - HN LYS+ 121 8.55 +/- 0.15 0.749% * 0.3447% (0.79 0.02 0.02) = 0.003% HG13 ILE 103 - HN LYS+ 121 14.14 +/- 0.48 0.038% * 0.2250% (0.52 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 20.24 +/- 0.47 0.004% * 0.2250% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 121 21.40 +/- 0.80 0.003% * 0.0609% (0.14 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.719, support = 2.21, residual support = 2.42: QD1 LEU 123 - HN LYS+ 121 4.27 +/- 0.09 88.703% * 96.6325% (0.72 2.21 2.42) = 99.969% kept QD2 LEU 123 - HN LYS+ 121 6.31 +/- 0.13 8.696% * 0.1506% (0.12 0.02 2.42) = 0.015% HB3 LEU 104 - HN LYS+ 121 9.46 +/- 0.39 0.783% * 0.9675% (0.79 0.02 0.02) = 0.009% QG1 VAL 70 - HN LYS+ 121 10.11 +/- 0.49 0.548% * 0.6705% (0.55 0.02 0.02) = 0.004% HB3 LEU 63 - HN LYS+ 121 9.32 +/- 1.13 1.200% * 0.1506% (0.12 0.02 0.02) = 0.002% QG1 VAL 18 - HN LYS+ 121 14.93 +/- 0.57 0.050% * 0.5527% (0.45 0.02 0.02) = 0.000% QD1 LEU 71 - HN LYS+ 121 17.28 +/- 0.57 0.021% * 0.8755% (0.72 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.12 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 5.12, residual support = 49.1: HB ILE 119 - HN ALA 120 2.61 +/- 0.20 99.976% * 97.5167% (0.90 5.12 49.11) = 100.000% kept HB2 LYS+ 111 - HN ALA 120 11.67 +/- 0.44 0.014% * 0.1200% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 14.74 +/- 0.55 0.003% * 0.3248% (0.77 0.02 0.02) = 0.000% HB3 PRO 68 - HN ALA 120 16.58 +/- 1.53 0.002% * 0.2359% (0.56 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 16.40 +/- 0.41 0.002% * 0.1743% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 18.45 +/- 0.36 0.001% * 0.2972% (0.71 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 21.80 +/- 0.58 0.000% * 0.3880% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 23.51 +/- 0.78 0.000% * 0.3812% (0.90 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 25.13 +/- 0.87 0.000% * 0.3679% (0.87 0.02 0.02) = 0.000% HB2 GLN 17 - HN ALA 120 20.92 +/- 0.66 0.000% * 0.0970% (0.23 0.02 0.02) = 0.000% QB GLU- 15 - HN ALA 120 21.23 +/- 0.90 0.000% * 0.0970% (0.23 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 614 (1.49, 7.43, 118.69 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.46, residual support = 12.1: O QB ALA 120 - HN ALA 120 1.98 +/- 0.05 99.758% * 95.3990% (0.49 3.46 12.12) = 99.999% kept HD2 LYS+ 121 - HN ALA 120 6.03 +/- 0.94 0.190% * 0.5520% (0.49 0.02 2.06) = 0.001% HG LEU 115 - HN ALA 120 7.43 +/- 0.36 0.039% * 0.5520% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 120 9.58 +/- 0.86 0.010% * 0.2076% (0.18 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 14.62 +/- 0.57 0.001% * 0.8018% (0.71 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 120 12.14 +/- 2.17 0.003% * 0.1619% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 14.97 +/- 0.64 0.001% * 0.6364% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 20.52 +/- 0.63 0.000% * 0.9685% (0.85 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 22.67 +/- 0.38 0.000% * 0.7207% (0.63 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.97, 7.43, 118.69 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 5.76, residual support = 49.1: QG2 ILE 119 - HN ALA 120 3.10 +/- 0.43 99.671% * 96.6896% (0.49 5.76 49.11) = 99.998% kept QD1 LEU 67 - HN ALA 120 9.63 +/- 2.02 0.215% * 0.5111% (0.74 0.02 0.02) = 0.001% QD2 LEU 40 - HN ALA 120 11.35 +/- 0.49 0.057% * 0.4878% (0.71 0.02 0.02) = 0.000% QG2 ILE 103 - HN ALA 120 12.10 +/- 0.25 0.036% * 0.5725% (0.83 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 14.51 +/- 0.94 0.013% * 0.4635% (0.67 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 120 17.06 +/- 0.73 0.005% * 0.5332% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 21.18 +/- 0.85 0.001% * 0.6160% (0.89 0.02 0.02) = 0.000% HB VAL 75 - HN ALA 120 20.20 +/- 0.70 0.002% * 0.1263% (0.18 0.02 0.02) = 0.000% Distance limit 3.73 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 = 3.03, residual support = 16.4: O QB SER 117 - HN SER 117 2.16 +/- 0.08 99.923% * 84.4059% (0.25 3.03 16.44) = 99.998% kept HA ALA 120 - HN SER 117 7.78 +/- 0.14 0.046% * 2.1142% (0.95 0.02 5.10) = 0.001% HA LYS+ 121 - HN SER 117 8.45 +/- 0.25 0.029% * 1.2653% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN SER 117 14.58 +/- 0.37 0.001% * 1.4458% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 117 18.27 +/- 0.40 0.000% * 2.0631% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 117 18.13 +/- 0.44 0.000% * 0.7624% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 117 20.05 +/- 0.29 0.000% * 1.0879% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN SER 117 22.82 +/- 0.46 0.000% * 2.1569% (0.97 0.02 0.02) = 0.000% QB SER 48 - HN SER 117 22.19 +/- 0.62 0.000% * 1.7080% (0.76 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 117 24.59 +/- 0.69 0.000% * 2.1569% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN SER 117 20.63 +/- 0.59 0.000% * 0.3914% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN SER 117 28.50 +/- 0.54 0.000% * 0.4423% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.387, support = 5.17, residual support = 28.8: HG3 GLN 116 - HN SER 117 4.88 +/- 0.67 44.707% * 69.0126% (0.49 5.05 28.81) = 65.342% kept HG2 GLN 116 - HN SER 117 4.69 +/- 0.51 54.585% * 29.9790% (0.20 5.39 28.81) = 34.656% kept HB3 PHE 95 - HN SER 117 9.97 +/- 0.35 0.695% * 0.1400% (0.25 0.02 0.02) = 0.002% HB3 TRP 87 - HN SER 117 19.85 +/- 0.58 0.011% * 0.3180% (0.57 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 32.71 +/- 0.42 0.001% * 0.5505% (0.98 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 3 structures by 0.21 A, kept. Peak 618 (2.36, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.89, residual support = 28.8: HB2 GLN 116 - HN SER 117 2.88 +/- 0.17 99.976% * 98.7730% (0.97 4.89 28.81) = 100.000% kept HB3 PHE 97 - HN SER 117 12.96 +/- 0.38 0.012% * 0.4185% (1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HN SER 117 13.38 +/- 0.51 0.011% * 0.3039% (0.73 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 22.69 +/- 0.88 0.000% * 0.3753% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HN SER 117 25.38 +/- 0.67 0.000% * 0.1292% (0.31 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.01 A, kept. Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.05, residual support = 115.0: HG2 GLN 116 - HN GLN 116 2.91 +/- 0.38 99.892% * 99.4072% (0.73 7.05 114.97) = 100.000% kept HB3 PHE 95 - HN GLN 116 9.46 +/- 0.33 0.108% * 0.3109% (0.80 0.02 0.02) = 0.000% HG2 GLU- 25 - HN GLN 116 32.18 +/- 0.38 0.000% * 0.2819% (0.73 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.63, residual support = 115.0: O HB2 GLN 116 - HN GLN 116 2.21 +/- 0.08 99.991% * 99.1545% (0.98 7.63 114.97) = 100.000% kept HB2 PRO 58 - HN GLN 116 11.01 +/- 0.55 0.007% * 0.1189% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLN 116 13.71 +/- 0.31 0.002% * 0.2378% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 24.05 +/- 0.80 0.000% * 0.2651% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 24.00 +/- 0.71 0.000% * 0.1501% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HN GLN 116 27.05 +/- 0.70 0.000% * 0.0737% (0.28 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.796, support = 7.43, residual support = 98.1: HB2 LEU 115 - HN GLN 116 3.25 +/- 0.40 89.658% * 66.8123% (0.80 7.56 102.04) = 96.184% kept QB GLU- 114 - HN GLN 116 5.09 +/- 0.17 7.350% * 32.3189% (0.69 4.26 0.16) = 3.814% kept HB2 LYS+ 111 - HN GLN 116 6.02 +/- 0.41 2.836% * 0.0341% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN GLN 116 9.80 +/- 0.63 0.138% * 0.1844% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN GLN 116 15.73 +/- 0.80 0.009% * 0.0908% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLN 116 19.41 +/- 1.18 0.003% * 0.1844% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 22.64 +/- 0.51 0.001% * 0.1687% (0.76 0.02 0.02) = 0.000% HB VAL 18 - HN GLN 116 18.15 +/- 0.63 0.004% * 0.0437% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLN 116 21.80 +/- 0.62 0.001% * 0.0437% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLN 116 23.60 +/- 0.67 0.001% * 0.0437% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 116 31.78 +/- 0.31 0.000% * 0.0753% (0.34 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 1 structures by 0.04 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.792, support = 8.57, residual support = 102.0: HG LEU 115 - HN GLN 116 2.68 +/- 1.10 78.268% * 43.2533% (0.73 8.66 102.04) = 74.141% kept HB3 LEU 115 - HN GLN 116 3.92 +/- 0.37 21.064% * 56.0525% (0.98 8.31 102.04) = 25.858% kept QB ALA 120 - HN GLN 116 6.76 +/- 0.23 0.630% * 0.0999% (0.73 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLN 116 11.45 +/- 0.53 0.025% * 0.0517% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 116 15.92 +/- 1.92 0.005% * 0.1376% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 17.14 +/- 0.47 0.002% * 0.1349% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 18.31 +/- 0.45 0.002% * 0.0670% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 116 16.68 +/- 0.67 0.003% * 0.0306% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 20.60 +/- 0.50 0.001% * 0.0779% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 22.51 +/- 1.61 0.000% * 0.0945% (0.69 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 7.61, residual support = 102.0: QD1 LEU 115 - HN GLN 116 3.89 +/- 0.30 99.980% * 99.6304% (0.49 7.61 102.04) = 100.000% kept QG1 VAL 75 - HN GLN 116 16.47 +/- 0.69 0.020% * 0.3696% (0.69 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 102.0: QD2 LEU 115 - HN GLN 116 2.49 +/- 0.16 99.813% * 98.5889% (0.57 10.00 102.04) = 99.999% kept QD1 LEU 63 - HN GLN 116 8.09 +/- 0.55 0.101% * 0.3124% (0.90 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 116 8.55 +/- 0.88 0.079% * 0.2910% (0.84 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 116 14.66 +/- 0.28 0.003% * 0.1075% (0.31 0.02 0.02) = 0.000% QD1 LEU 73 - HN GLN 116 18.63 +/- 0.50 0.001% * 0.3124% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN GLN 116 16.62 +/- 0.46 0.001% * 0.0969% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN GLN 116 16.04 +/- 0.94 0.002% * 0.0538% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 21.38 +/- 0.50 0.000% * 0.1833% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN GLN 116 20.64 +/- 1.47 0.000% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.725, support = 1.5, residual support = 14.6: QD1 ILE 119 - HN GLN 116 4.73 +/- 0.26 81.065% * 95.8797% (0.73 1.50 14.67) = 99.825% kept HG3 LYS+ 112 - HN GLN 116 6.16 +/- 0.29 17.933% * 0.6607% (0.38 0.02 0.02) = 0.152% QG2 VAL 108 - HN GLN 116 10.14 +/- 0.55 0.933% * 1.7605% (1.00 0.02 0.02) = 0.021% HB2 LEU 104 - HN GLN 116 15.42 +/- 0.24 0.069% * 1.6990% (0.97 0.02 0.02) = 0.002% Distance limit 4.84 A violated in 0 structures by 0.01 A, kept. Peak 627 (3.45, 8.40, 122.87 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 2.18: HA LYS+ 112 - HN LEU 115 3.27 +/- 0.15 99.965% * 94.6610% (0.90 0.75 2.18) = 99.999% kept HB2 HIS 122 - HN LEU 115 13.26 +/- 0.20 0.023% * 2.8147% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 15.05 +/- 0.45 0.011% * 2.5243% (0.90 0.02 0.02) = 0.000% Distance limit 4.29 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 = 5.23, residual support = 102.0: HB2 GLN 116 - HN LEU 115 4.49 +/- 0.09 99.391% * 95.8101% (0.22 5.23 102.04) = 99.994% kept HB2 PRO 58 - HN LEU 115 12.18 +/- 0.50 0.260% * 1.3179% (0.80 0.02 0.02) = 0.004% HG2 PRO 52 - HN LEU 115 13.21 +/- 0.72 0.162% * 0.7379% (0.45 0.02 0.02) = 0.001% HB3 PHE 97 - HN LEU 115 12.96 +/- 0.31 0.175% * 0.5614% (0.34 0.02 0.02) = 0.001% HB2 GLU- 79 - HN LEU 115 22.88 +/- 0.65 0.006% * 0.2540% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HN LEU 115 23.29 +/- 0.88 0.005% * 0.2540% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 115 31.77 +/- 0.41 0.001% * 1.0647% (0.65 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 3 structures by 0.21 A, kept. Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.79, support = 7.18, residual support = 209.2: O HB2 LEU 115 - HN LEU 115 2.16 +/- 0.12 81.572% * 63.3914% (0.80 7.42 229.27) = 90.594% kept QB GLU- 114 - HN LEU 115 2.93 +/- 0.24 15.007% * 35.7688% (0.69 4.88 15.56) = 9.404% kept HB2 LYS+ 111 - HN LEU 115 3.80 +/- 0.45 3.414% * 0.0329% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN LEU 115 10.76 +/- 0.68 0.006% * 0.1783% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 115 16.15 +/- 0.87 0.000% * 0.0877% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 20.46 +/- 1.13 0.000% * 0.1783% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 22.01 +/- 0.53 0.000% * 0.1631% (0.76 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 115 17.95 +/- 0.73 0.000% * 0.0422% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 115 21.91 +/- 0.65 0.000% * 0.0422% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 115 23.81 +/- 0.74 0.000% * 0.0422% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 115 30.21 +/- 0.44 0.000% * 0.0728% (0.34 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 630 (1.46, 8.40, 122.87 ppm): 10 chemical-shift based assignments, quality = 0.874, support = 7.58, residual support = 229.3: O HB3 LEU 115 - HN LEU 115 3.18 +/- 0.36 51.180% * 56.5866% (0.98 7.52 229.27) = 58.261% kept HG LEU 115 - HN LEU 115 3.44 +/- 0.68 48.660% * 42.6393% (0.73 7.65 229.27) = 41.739% kept QB ALA 120 - HN LEU 115 8.29 +/- 0.18 0.141% * 0.1114% (0.73 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 115 12.77 +/- 0.51 0.011% * 0.0576% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 16.51 +/- 1.89 0.003% * 0.1535% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 16.85 +/- 0.51 0.002% * 0.1504% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 18.17 +/- 0.43 0.001% * 0.0747% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 19.67 +/- 0.52 0.001% * 0.0869% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 115 17.10 +/- 0.74 0.002% * 0.0342% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 21.31 +/- 1.60 0.001% * 0.1054% (0.69 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 1.5, residual support = 4.65: QG2 VAL 107 - HN LEU 115 3.39 +/- 0.26 94.350% * 91.8874% (0.53 1.50 4.65) = 99.950% kept HG13 ILE 119 - HN LEU 115 7.03 +/- 0.88 1.631% * 1.6910% (0.73 0.02 11.77) = 0.032% HD3 LYS+ 112 - HN LEU 115 6.05 +/- 0.72 3.913% * 0.3593% (0.15 0.02 2.18) = 0.016% HG2 LYS+ 121 - HN LEU 115 11.03 +/- 0.41 0.088% * 1.7797% (0.76 0.02 0.02) = 0.002% QB ALA 20 - HN LEU 115 19.22 +/- 0.56 0.003% * 2.3236% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN LEU 115 14.91 +/- 0.52 0.014% * 0.3593% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 23.42 +/- 0.73 0.001% * 1.5996% (0.69 0.02 0.02) = 0.000% Distance limit 3.84 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 = 9.1, residual support = 229.3: QD2 LEU 115 - HN LEU 115 3.87 +/- 0.18 98.299% * 98.8289% (0.65 9.10 229.27) = 99.998% kept QD1 LEU 63 - HN LEU 115 7.94 +/- 0.47 1.492% * 0.1036% (0.31 0.02 0.02) = 0.002% QG2 ILE 89 - HN LEU 115 11.53 +/- 0.38 0.147% * 0.1145% (0.34 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 115 14.35 +/- 0.29 0.040% * 0.3011% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 19.76 +/- 0.50 0.006% * 0.3176% (0.95 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 19.90 +/- 0.51 0.006% * 0.2306% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 115 17.71 +/- 0.56 0.011% * 0.1036% (0.31 0.02 0.02) = 0.000% Distance limit 4.41 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 = 7.43, residual support = 229.3: QD1 LEU 115 - HN LEU 115 3.89 +/- 0.20 99.966% * 99.6831% (0.80 7.43 229.27) = 100.000% kept QG1 VAL 75 - HN LEU 115 14.97 +/- 0.65 0.034% * 0.3169% (0.95 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.575, support = 6.77, residual support = 137.5: O HB ILE 103 - HN ILE 103 2.12 +/- 0.07 87.676% * 38.5518% (0.53 6.74 137.54) = 82.158% kept HG12 ILE 103 - HN ILE 103 3.01 +/- 0.27 12.197% * 60.1821% (0.80 6.91 137.54) = 17.842% kept QB LYS+ 106 - HN ILE 103 6.68 +/- 0.28 0.092% * 0.0431% (0.20 0.02 0.02) = 0.000% HB VAL 41 - HN ILE 103 9.40 +/- 1.44 0.017% * 0.1408% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 103 8.87 +/- 0.13 0.016% * 0.0975% (0.45 0.02 5.88) = 0.000% QB LYS+ 33 - HN ILE 103 15.48 +/- 0.56 0.001% * 0.0742% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 17.32 +/- 0.56 0.000% * 0.0975% (0.45 0.02 0.02) = 0.000% HG LEU 123 - HN ILE 103 19.94 +/- 0.55 0.000% * 0.2133% (0.98 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 20.90 +/- 1.85 0.000% * 0.1232% (0.57 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 103 18.75 +/- 0.69 0.000% * 0.0605% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 103 19.03 +/- 0.58 0.000% * 0.0484% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 24.31 +/- 0.35 0.000% * 0.2133% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN ILE 103 20.01 +/- 0.26 0.000% * 0.0484% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 28.02 +/- 0.44 0.000% * 0.1059% (0.49 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 635 (1.15, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.23, residual support = 137.5: HG13 ILE 103 - HN ILE 103 3.98 +/- 0.21 99.559% * 98.5446% (0.65 6.23 137.54) = 99.999% kept QG2 VAL 107 - HN ILE 103 12.36 +/- 0.21 0.117% * 0.4847% (0.99 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN ILE 103 13.23 +/- 0.38 0.078% * 0.4719% (0.97 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 103 11.15 +/- 0.53 0.225% * 0.0856% (0.18 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 103 19.23 +/- 0.60 0.008% * 0.3164% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HN ILE 103 17.64 +/- 0.60 0.014% * 0.0968% (0.20 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 2 structures by 0.10 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.794, support = 6.07, residual support = 137.5: QG2 ILE 103 - HN ILE 103 3.54 +/- 0.06 40.190% * 70.5766% (1.00 6.31 137.54) = 62.686% kept QD1 ILE 103 - HN ILE 103 3.26 +/- 0.68 59.265% * 28.4876% (0.45 5.68 137.54) = 37.312% kept QD2 LEU 40 - HN ILE 103 7.30 +/- 0.24 0.498% * 0.2160% (0.97 0.02 0.02) = 0.002% QD1 LEU 67 - HN ILE 103 12.75 +/- 1.52 0.023% * 0.2194% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 13.90 +/- 1.79 0.015% * 0.1267% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 15.85 +/- 0.48 0.005% * 0.0920% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HN ILE 103 16.22 +/- 0.31 0.004% * 0.0622% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 21.12 +/- 0.59 0.001% * 0.2194% (0.98 0.02 0.02) = 0.000% Distance limit 3.73 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 = 7.41, residual support = 219.4: HG LEU 104 - HN LEU 104 2.81 +/- 0.32 98.854% * 97.6114% (0.45 7.41 219.42) = 99.995% kept HG2 LYS+ 106 - HN LEU 104 6.55 +/- 0.70 1.014% * 0.4038% (0.69 0.02 0.02) = 0.004% HB3 LYS+ 121 - HN LEU 104 9.02 +/- 0.59 0.123% * 0.2635% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LEU 104 15.46 +/- 1.05 0.004% * 0.5826% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LEU 104 16.01 +/- 0.29 0.004% * 0.3328% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 18.98 +/- 0.62 0.001% * 0.3565% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 20.17 +/- 0.51 0.001% * 0.4492% (0.76 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 638 (1.00, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.244, support = 7.25, residual support = 186.2: O HB2 LEU 104 - HN LEU 104 2.35 +/- 0.12 83.677% * 41.4289% (0.22 7.38 219.42) = 81.744% kept QG2 ILE 103 - HN LEU 104 3.23 +/- 0.13 13.517% * 57.2285% (0.34 6.65 37.63) = 18.240% kept QD2 LEU 40 - HN LEU 104 4.21 +/- 0.27 2.768% * 0.2455% (0.49 0.02 0.02) = 0.016% QD1 LEU 67 - HN LEU 104 9.44 +/- 1.83 0.035% * 0.2261% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN LEU 104 13.37 +/- 0.26 0.003% * 0.2455% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 104 15.12 +/- 0.55 0.001% * 0.4998% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 104 19.36 +/- 0.68 0.000% * 0.1257% (0.25 0.02 0.02) = 0.000% Distance limit 3.46 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 = 7.77, residual support = 208.8: QD2 LEU 104 - HN LEU 104 2.74 +/- 0.34 91.053% * 65.0759% (0.80 7.92 219.42) = 95.028% kept QD1 LEU 98 - HN LEU 104 4.23 +/- 0.37 8.938% * 34.6824% (0.69 4.92 6.20) = 4.972% kept QD1 ILE 19 - HN LEU 104 16.22 +/- 0.40 0.002% * 0.1327% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 104 14.64 +/- 0.51 0.005% * 0.0457% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 104 16.84 +/- 0.53 0.002% * 0.0633% (0.31 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 640 (3.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 7.72, residual support = 57.2: HB2 PHE 97 - HN ASP- 105 1.95 +/- 0.08 99.845% * 98.8571% (0.69 7.72 57.19) = 100.000% kept QE LYS+ 106 - HN ASP- 105 6.33 +/- 0.63 0.120% * 0.0930% (0.25 0.02 20.76) = 0.000% QE LYS+ 99 - HN ASP- 105 8.63 +/- 0.57 0.016% * 0.3343% (0.90 0.02 0.02) = 0.000% QE LYS+ 102 - HN ASP- 105 8.41 +/- 0.50 0.017% * 0.1533% (0.41 0.02 0.02) = 0.000% QE LYS+ 38 - HN ASP- 105 15.43 +/- 0.68 0.000% * 0.2412% (0.65 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 16.72 +/- 0.37 0.000% * 0.2707% (0.73 0.02 0.02) = 0.000% HB3 PHE 60 - HN ASP- 105 13.62 +/- 0.39 0.001% * 0.0505% (0.14 0.02 0.02) = 0.000% Distance limit 3.54 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 = 5.2, residual support = 57.2: HB3 PHE 97 - HN ASP- 105 3.20 +/- 0.36 99.882% * 98.6168% (0.90 5.20 57.19) = 100.000% kept HB2 GLU- 100 - HN ASP- 105 10.62 +/- 0.96 0.099% * 0.4226% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN ASP- 105 15.30 +/- 0.26 0.010% * 0.4143% (0.98 0.02 0.02) = 0.000% QG GLN 32 - HN ASP- 105 16.88 +/- 0.51 0.005% * 0.1175% (0.28 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 19.79 +/- 0.28 0.002% * 0.1895% (0.45 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 20.85 +/- 0.74 0.002% * 0.2393% (0.57 0.02 0.02) = 0.000% Distance limit 3.85 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 = 4.6, residual support = 39.8: O HB2 ASP- 105 - HN ASP- 105 3.90 +/- 0.06 99.500% * 97.4088% (0.80 4.60 39.77) = 99.999% kept HG2 GLU- 100 - HN ASP- 105 11.09 +/- 0.28 0.192% * 0.2577% (0.49 0.02 0.02) = 0.001% HG12 ILE 119 - HN ASP- 105 12.41 +/- 0.56 0.100% * 0.3636% (0.69 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 105 12.47 +/- 0.49 0.097% * 0.1048% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 105 13.56 +/- 0.62 0.059% * 0.1472% (0.28 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 105 15.89 +/- 0.83 0.023% * 0.1806% (0.34 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 19.65 +/- 0.58 0.006% * 0.5294% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 20.62 +/- 0.38 0.005% * 0.5189% (0.98 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 20.82 +/- 0.42 0.004% * 0.2997% (0.57 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 105 18.26 +/- 1.37 0.011% * 0.0716% (0.14 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 105 22.23 +/- 1.63 0.004% * 0.1179% (0.22 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.787, support = 4.43, residual support = 37.8: O HB3 ASP- 105 - HN ASP- 105 3.06 +/- 0.14 88.623% * 41.3707% (0.76 4.40 39.77) = 89.525% kept QB LYS+ 106 - HN ASP- 105 4.64 +/- 0.08 7.544% * 56.7769% (0.98 4.71 20.76) = 10.459% kept HB ILE 103 - HN ASP- 105 5.22 +/- 0.17 3.799% * 0.1689% (0.69 0.02 5.88) = 0.016% HB3 LYS+ 38 - HN ASP- 105 14.56 +/- 0.89 0.008% * 0.1786% (0.73 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 15.90 +/- 0.41 0.005% * 0.2133% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 16.27 +/- 0.49 0.004% * 0.2133% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 105 16.82 +/- 1.80 0.004% * 0.1591% (0.65 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 15.90 +/- 0.45 0.005% * 0.1294% (0.53 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 18.67 +/- 0.62 0.002% * 0.2270% (0.92 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 19.77 +/- 0.39 0.001% * 0.2373% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HN ASP- 105 17.62 +/- 0.69 0.003% * 0.0923% (0.38 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASP- 105 18.36 +/- 0.31 0.002% * 0.0547% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 23.82 +/- 0.42 0.000% * 0.1786% (0.73 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.537, support = 5.66, residual support = 30.2: HG LEU 104 - HN ASP- 105 4.67 +/- 0.20 57.517% * 51.9140% (0.45 6.68 35.79) = 62.922% kept HG2 LYS+ 106 - HN ASP- 105 5.06 +/- 0.50 37.487% * 46.9154% (0.69 3.94 20.76) = 37.061% kept HB3 LYS+ 121 - HN ASP- 105 7.24 +/- 0.55 4.847% * 0.1554% (0.45 0.02 0.02) = 0.016% HB3 LYS+ 111 - HN ASP- 105 13.66 +/- 0.27 0.093% * 0.1963% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN ASP- 105 16.74 +/- 1.04 0.028% * 0.3436% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ASP- 105 17.95 +/- 0.64 0.018% * 0.2103% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 19.68 +/- 0.48 0.010% * 0.2650% (0.76 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.01 A, kept. Peak 645 (1.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.291, support = 4.49, residual support = 18.4: QG2 ILE 103 - HN ASP- 105 2.54 +/- 0.21 66.228% * 39.2547% (0.34 2.91 5.88) = 58.049% kept HB2 LEU 104 - HN ASP- 105 2.89 +/- 0.12 32.028% * 58.6413% (0.22 6.67 35.79) = 41.936% kept QD2 LEU 40 - HN ASP- 105 4.77 +/- 0.33 1.671% * 0.3847% (0.49 0.02 0.02) = 0.014% QD1 LEU 67 - HN ASP- 105 8.96 +/- 2.01 0.064% * 0.3543% (0.45 0.02 0.02) = 0.001% QD1 ILE 119 - HN ASP- 105 11.65 +/- 0.25 0.007% * 0.3847% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN ASP- 105 14.48 +/- 0.57 0.002% * 0.7833% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ASP- 105 18.57 +/- 0.66 0.000% * 0.1971% (0.25 0.02 0.02) = 0.000% Distance limit 3.21 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 = 3.61, residual support = 20.8: HB2 ASP- 105 - HN LYS+ 106 2.76 +/- 0.18 99.810% * 97.6940% (0.98 3.61 20.76) = 100.000% kept HB2 MET 96 - HN LYS+ 106 8.41 +/- 0.21 0.136% * 0.1706% (0.31 0.02 2.28) = 0.000% HG12 ILE 119 - HN LYS+ 106 10.32 +/- 0.40 0.041% * 0.2273% (0.41 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 15.42 +/- 0.28 0.003% * 0.4225% (0.76 0.02 0.02) = 0.000% HG3 MET 92 - HN LYS+ 106 16.65 +/- 0.84 0.002% * 0.4958% (0.90 0.02 0.02) = 0.000% QG GLN 90 - HN LYS+ 106 14.55 +/- 1.19 0.006% * 0.0853% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 20.51 +/- 0.44 0.001% * 0.4618% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 23.41 +/- 0.47 0.000% * 0.4427% (0.80 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.918, support = 4.77, residual support = 99.1: O QB LYS+ 106 - HN LYS+ 106 3.26 +/- 0.23 56.848% * 63.9484% (0.98 5.24 130.53) = 71.396% kept HB3 ASP- 105 - HN LYS+ 106 3.44 +/- 0.24 42.615% * 34.1751% (0.76 3.59 20.76) = 28.602% kept HB ILE 103 - HN LYS+ 106 7.18 +/- 0.16 0.504% * 0.1711% (0.69 0.02 0.02) = 0.002% HB ILE 56 - HN LYS+ 106 13.59 +/- 0.39 0.011% * 0.2161% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 17.00 +/- 0.78 0.003% * 0.2299% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 106 14.66 +/- 0.84 0.007% * 0.0935% (0.38 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 19.31 +/- 0.42 0.001% * 0.2404% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 19.09 +/- 0.40 0.001% * 0.2161% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 19.05 +/- 1.65 0.002% * 0.1611% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 18.86 +/- 0.84 0.002% * 0.1809% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 18.61 +/- 0.41 0.002% * 0.1311% (0.53 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 106 16.63 +/- 0.27 0.003% * 0.0555% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 21.57 +/- 0.27 0.001% * 0.1809% (0.73 0.02 0.02) = 0.000% Distance limit 3.35 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 = 2.14, residual support = 2.27: QG2 THR 118 - HN LYS+ 106 4.28 +/- 0.19 100.000% *100.0000% (0.53 2.14 2.27) = 100.000% kept Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.20, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.31, residual support = 48.7: HB2 PHE 95 - HN VAL 107 2.55 +/- 0.31 100.000% *100.0000% (1.00 2.31 48.74) = 100.000% kept Distance limit 4.39 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 = 56.6: O HB VAL 107 - HN VAL 107 2.39 +/- 0.09 99.966% * 98.4306% (0.99 3.33 56.63) = 100.000% kept HB3 PHE 45 - HN VAL 107 9.79 +/- 0.28 0.022% * 0.4093% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN VAL 107 11.01 +/- 0.67 0.011% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 19.72 +/- 0.79 0.000% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN VAL 107 18.13 +/- 0.65 0.001% * 0.2236% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN VAL 107 23.54 +/- 0.61 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 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 = 4.26, residual support = 19.8: QB LYS+ 106 - HN VAL 107 3.28 +/- 0.10 95.087% * 94.4419% (0.53 4.26 19.82) = 99.987% kept HB3 ASP- 105 - HN VAL 107 5.55 +/- 0.35 4.447% * 0.2099% (0.25 0.02 0.02) = 0.010% HB ILE 56 - HN VAL 107 10.17 +/- 0.55 0.117% * 0.7772% (0.92 0.02 0.02) = 0.001% HB2 MET 92 - HN VAL 107 11.01 +/- 0.76 0.074% * 0.7551% (0.90 0.02 0.02) = 0.001% HB ILE 103 - HN VAL 107 9.08 +/- 0.35 0.223% * 0.1666% (0.20 0.02 0.02) = 0.000% HB3 PRO 58 - HN VAL 107 14.60 +/- 0.41 0.013% * 0.6114% (0.73 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 13.76 +/- 0.76 0.019% * 0.3461% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 17.26 +/- 0.43 0.005% * 0.8253% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 16.51 +/- 0.42 0.006% * 0.4098% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 20.54 +/- 0.73 0.002% * 0.8345% (0.99 0.02 0.02) = 0.000% QB LYS+ 33 - HN VAL 107 18.74 +/- 0.40 0.003% * 0.2872% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 107 18.01 +/- 0.37 0.004% * 0.1874% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 107 19.42 +/- 1.39 0.003% * 0.1475% (0.18 0.02 0.02) = 0.000% Distance limit 3.93 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 = 3.84, residual support = 56.6: QG1 VAL 107 - HN VAL 107 3.44 +/- 0.06 99.560% * 90.6140% (0.20 3.84 56.63) = 99.992% kept HG13 ILE 119 - HN VAL 107 9.57 +/- 0.90 0.249% * 2.3623% (0.99 0.02 0.02) = 0.007% HG2 LYS+ 121 - HN VAL 107 10.62 +/- 0.48 0.122% * 0.5943% (0.25 0.02 0.02) = 0.001% HD3 LYS+ 112 - HN VAL 107 12.89 +/- 0.93 0.040% * 1.4456% (0.61 0.02 0.02) = 0.001% HB3 LEU 31 - HN VAL 107 16.22 +/- 0.50 0.009% * 2.3781% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 107 16.03 +/- 0.59 0.010% * 1.4456% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 107 16.36 +/- 1.09 0.009% * 1.1601% (0.49 0.02 0.02) = 0.000% Distance limit 3.72 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 = 4.08, residual support = 62.1: O HB VAL 108 - HN VAL 108 2.32 +/- 0.08 99.975% * 97.1960% (0.95 4.08 62.08) = 100.000% kept HB2 PRO 93 - HN VAL 108 10.36 +/- 0.44 0.013% * 0.4765% (0.95 0.02 0.02) = 0.000% HB ILE 119 - HN VAL 108 12.35 +/- 0.53 0.005% * 0.3850% (0.76 0.02 0.02) = 0.000% HG3 PRO 52 - HN VAL 108 12.38 +/- 0.56 0.005% * 0.0882% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 17.09 +/- 0.32 0.001% * 0.4938% (0.98 0.02 0.02) = 0.000% HG2 PRO 58 - HN VAL 108 14.49 +/- 0.57 0.002% * 0.0882% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 21.18 +/- 0.66 0.000% * 0.3850% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 21.76 +/- 0.47 0.000% * 0.3460% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 22.63 +/- 1.18 0.000% * 0.2258% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN VAL 108 23.62 +/- 0.66 0.000% * 0.0777% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HN VAL 108 29.77 +/- 1.64 0.000% * 0.1121% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN VAL 108 37.46 +/- 3.20 0.000% * 0.1256% (0.25 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 656 (1.13, 9.14, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 3.64, residual support = 15.3: QG2 VAL 107 - HN VAL 108 3.01 +/- 0.19 99.907% * 92.9875% (0.28 3.64 15.34) = 99.999% kept HG13 ILE 119 - HN VAL 108 11.45 +/- 0.99 0.037% * 1.7394% (0.95 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN VAL 108 12.42 +/- 0.49 0.022% * 0.8950% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 108 12.04 +/- 0.88 0.028% * 0.6272% (0.34 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 108 18.49 +/- 0.65 0.002% * 1.5950% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 108 19.88 +/- 0.47 0.001% * 1.6974% (0.92 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 108 18.12 +/- 1.18 0.003% * 0.4585% (0.25 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.249, support = 4.1, residual support = 15.3: QG1 VAL 107 - HN VAL 108 3.61 +/- 0.19 99.835% * 95.2124% (0.25 4.10 15.34) = 99.998% kept HG3 LYS+ 112 - HN VAL 108 11.52 +/- 0.81 0.106% * 1.1292% (0.61 0.02 0.02) = 0.001% HG LEU 63 - HN VAL 108 12.92 +/- 0.59 0.052% * 1.7967% (0.97 0.02 0.02) = 0.001% QG2 VAL 24 - HN VAL 108 17.76 +/- 0.57 0.008% * 1.8617% (1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 2 structures by 0.17 A, kept. Peak 659 (3.73, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.64, residual support = 26.6: O HA VAL 75 - HN ASP- 76 2.22 +/- 0.03 99.998% * 98.7016% (0.69 4.64 26.62) = 100.000% kept HA ALA 61 - HN ASP- 76 14.62 +/- 0.44 0.001% * 0.4254% (0.69 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 16.63 +/- 0.50 0.001% * 0.5716% (0.92 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 22.04 +/- 0.73 0.000% * 0.3014% (0.49 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 660 (2.90, 9.10, 128.88 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.7, residual support = 36.3: O HB2 ASP- 76 - HN ASP- 76 2.42 +/- 0.33 99.569% * 98.7704% (1.00 3.70 36.26) = 99.998% kept HB2 ASP- 78 - HN ASP- 76 6.28 +/- 0.47 0.425% * 0.3872% (0.73 0.02 5.29) = 0.002% HB2 ASN 28 - HN ASP- 76 13.92 +/- 0.48 0.004% * 0.0823% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 76 16.40 +/- 1.26 0.002% * 0.1187% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 76 23.34 +/- 0.44 0.000% * 0.5227% (0.98 0.02 0.02) = 0.000% QE LYS+ 66 - HN ASP- 76 21.25 +/- 0.50 0.000% * 0.1187% (0.22 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.01 A, kept. Peak 661 (2.25, 9.10, 128.88 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 3.72, residual support = 36.3: O HB3 ASP- 76 - HN ASP- 76 2.95 +/- 0.26 99.584% * 89.6798% (0.28 3.72 36.26) = 99.995% kept QG GLN 90 - HN ASP- 76 9.11 +/- 2.21 0.239% * 1.1205% (0.65 0.02 0.02) = 0.003% HB2 ASP- 44 - HN ASP- 76 9.48 +/- 0.59 0.114% * 0.7766% (0.45 0.02 0.02) = 0.001% HG3 MET 92 - HN ASP- 76 14.02 +/- 1.45 0.020% * 1.5025% (0.87 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 76 12.32 +/- 0.70 0.023% * 0.9807% (0.57 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 76 14.16 +/- 0.81 0.010% * 1.6386% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 76 16.64 +/- 1.15 0.004% * 0.8431% (0.49 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 76 16.76 +/- 0.72 0.003% * 0.5909% (0.34 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 76 20.36 +/- 0.79 0.001% * 1.6386% (0.95 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ASP- 76 19.52 +/- 0.30 0.001% * 0.8431% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 76 23.45 +/- 0.91 0.000% * 0.3856% (0.22 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.45, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 4.97, residual support = 26.6: QG1 VAL 75 - HN ASP- 76 2.74 +/- 0.39 99.995% * 99.7156% (0.69 4.97 26.62) = 100.000% kept QD1 LEU 115 - HN ASP- 76 14.93 +/- 0.51 0.005% * 0.2844% (0.49 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 26.6: QG2 VAL 75 - HN ASP- 76 3.95 +/- 0.17 99.905% * 99.6073% (0.98 4.64 26.62) = 100.000% kept QG2 VAL 42 - HN ASP- 76 12.94 +/- 0.79 0.095% * 0.3927% (0.90 0.02 0.02) = 0.000% Distance limit 4.37 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 = 9.44: O HA2 GLY 109 - HN GLY 109 2.76 +/- 0.07 99.943% * 94.2643% (0.43 2.20 9.44) = 99.999% kept HA ALA 84 - HN GLY 109 10.69 +/- 0.42 0.031% * 1.1542% (0.58 0.02 0.02) = 0.000% HA THR 118 - HN GLY 109 12.61 +/- 0.18 0.011% * 1.3100% (0.65 0.02 0.02) = 0.000% HA ILE 119 - HN GLY 109 14.25 +/- 0.20 0.005% * 1.4575% (0.73 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 15.01 +/- 0.86 0.004% * 1.3941% (0.70 0.02 0.02) = 0.000% HA VAL 75 - HN GLY 109 14.05 +/- 0.41 0.006% * 0.4199% (0.21 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.699, support = 0.0198, residual support = 0.0198: HG3 LYS+ 111 - HN GLY 109 6.34 +/- 0.58 71.830% * 20.3763% (0.70 0.02 0.02) = 72.169% kept HG12 ILE 89 - HN GLY 109 7.56 +/- 0.47 25.649% * 21.3024% (0.73 0.02 0.02) = 26.941% kept HG2 LYS+ 74 - HN GLY 109 14.10 +/- 0.63 0.650% * 13.3882% (0.46 0.02 0.02) = 0.429% HD2 LYS+ 112 - HN GLY 109 12.82 +/- 1.30 1.673% * 4.3683% (0.15 0.02 0.02) = 0.360% HG LEU 71 - HN GLY 109 21.01 +/- 0.53 0.055% * 14.2794% (0.49 0.02 0.02) = 0.039% HG3 LYS+ 99 - HN GLY 109 21.36 +/- 0.38 0.050% * 12.4970% (0.43 0.02 0.02) = 0.031% HG13 ILE 19 - HN GLY 109 22.16 +/- 0.44 0.041% * 8.2844% (0.28 0.02 0.02) = 0.017% HB3 LEU 71 - HN GLY 109 21.15 +/- 0.54 0.053% * 5.5041% (0.19 0.02 0.02) = 0.014% Distance limit 4.59 A violated in 20 structures by 1.40 A, eliminated. Peak unassigned. Peak 667 (0.90, 8.60, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 3.09, residual support = 7.28: QG1 VAL 108 - HN GLY 109 2.39 +/- 0.35 99.992% * 98.9381% (0.65 3.09 7.28) = 100.000% kept QD1 LEU 40 - HN GLY 109 14.50 +/- 0.36 0.003% * 0.5069% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HN GLY 109 14.42 +/- 0.44 0.003% * 0.2517% (0.26 0.02 0.02) = 0.000% QD2 LEU 67 - HN GLY 109 16.66 +/- 1.39 0.002% * 0.3034% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 668 (3.69, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 2.2, residual support = 6.47: O HA2 GLY 109 - HN ALA 110 2.73 +/- 0.20 99.964% * 94.2644% (0.57 2.20 6.47) = 100.000% kept HB2 TRP 49 - HN ALA 110 12.22 +/- 0.64 0.015% * 1.3941% (0.92 0.02 0.02) = 0.000% HA THR 118 - HN ALA 110 13.72 +/- 0.21 0.007% * 1.3100% (0.87 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 110 14.37 +/- 0.31 0.005% * 1.4575% (0.97 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 110 13.93 +/- 0.56 0.006% * 1.1542% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 110 15.45 +/- 0.54 0.003% * 0.4199% (0.28 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 669 (1.84, 8.75, 122.21 ppm): 14 chemical-shift based assignments, quality = 0.221, support = 0.745, residual support = 6.67: HG2 PRO 93 - HN ALA 110 3.03 +/- 0.49 94.863% * 54.6666% (0.22 0.75 6.72) = 99.384% kept HB3 PRO 52 - HN ALA 110 5.17 +/- 0.49 4.946% * 6.4182% (0.98 0.02 0.02) = 0.608% HG2 ARG+ 54 - HN ALA 110 11.55 +/- 0.28 0.041% * 3.1872% (0.49 0.02 0.02) = 0.002% QB LYS+ 106 - HN ALA 110 10.77 +/- 0.24 0.069% * 1.2958% (0.20 0.02 0.02) = 0.002% HB3 GLN 90 - HN ALA 110 11.74 +/- 1.32 0.047% * 1.8205% (0.28 0.02 0.02) = 0.002% HB3 ASP- 105 - HN ALA 110 14.47 +/- 0.45 0.011% * 2.9356% (0.45 0.02 0.02) = 0.001% HG12 ILE 103 - HN ALA 110 17.47 +/- 0.53 0.004% * 5.2431% (0.80 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 110 19.24 +/- 0.60 0.002% * 6.4182% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN ALA 110 17.08 +/- 0.54 0.004% * 2.9356% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 110 17.81 +/- 0.42 0.003% * 3.4450% (0.53 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 110 15.64 +/- 0.64 0.007% * 1.4578% (0.22 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 110 20.24 +/- 0.81 0.002% * 4.2358% (0.65 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 110 25.21 +/- 0.91 0.000% * 3.7071% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 110 24.57 +/- 0.42 0.000% * 2.2335% (0.34 0.02 0.02) = 0.000% Distance limit 4.35 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 2.01 +/- 0.04 99.968% * 90.9423% (0.69 2.12 9.58) = 100.000% kept HB3 LEU 115 - HN ALA 110 7.90 +/- 0.47 0.029% * 0.5135% (0.41 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 110 12.83 +/- 0.23 0.001% * 1.1201% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 16.85 +/- 0.46 0.000% * 1.2379% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 18.27 +/- 1.30 0.000% * 0.9070% (0.73 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 19.20 +/- 0.41 0.000% * 1.1201% (0.90 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 20.50 +/- 0.62 0.000% * 1.2243% (0.98 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 110 17.65 +/- 1.15 0.000% * 0.2781% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 110 20.34 +/- 0.79 0.000% * 0.5135% (0.41 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 110 20.39 +/- 1.37 0.000% * 0.3855% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 23.92 +/- 1.37 0.000% * 1.0001% (0.80 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 23.30 +/- 0.44 0.000% * 0.7576% (0.61 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 671 (2.02, 7.58, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.997, support = 7.06, residual support = 312.7: O HB2 LYS+ 111 - HN LYS+ 111 3.43 +/- 0.14 74.733% * 98.2132% (1.00 7.06 312.87) = 99.950% kept QB GLU- 114 - HN LYS+ 111 4.23 +/- 0.56 25.196% * 0.1467% (0.53 0.02 5.94) = 0.050% HB ILE 119 - HN LYS+ 111 11.16 +/- 0.45 0.065% * 0.0695% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 111 21.85 +/- 0.61 0.001% * 0.2733% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 23.45 +/- 0.56 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 24.42 +/- 0.68 0.001% * 0.2733% (0.98 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 21.42 +/- 0.42 0.001% * 0.1250% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 23.94 +/- 1.14 0.001% * 0.1467% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 111 22.77 +/- 0.88 0.001% * 0.1047% (0.38 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 111 22.83 +/- 0.59 0.001% * 0.0695% (0.25 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 28.15 +/- 0.52 0.000% * 0.2419% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 111 25.62 +/- 0.31 0.000% * 0.0861% (0.31 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.17, residual support = 312.9: O HB3 LYS+ 111 - HN LYS+ 111 2.19 +/- 0.05 99.993% * 97.9629% (0.92 5.17 312.87) = 100.000% kept HB3 LYS+ 121 - HN LYS+ 111 13.20 +/- 0.59 0.002% * 0.4021% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 111 13.21 +/- 1.62 0.003% * 0.1686% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LYS+ 111 15.19 +/- 0.69 0.001% * 0.3679% (0.90 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 16.92 +/- 0.92 0.001% * 0.3285% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 18.59 +/- 0.26 0.000% * 0.4021% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 111 18.23 +/- 0.44 0.000% * 0.1399% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 111 20.19 +/- 0.44 0.000% * 0.1140% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 111 25.92 +/- 0.78 0.000% * 0.1140% (0.28 0.02 0.02) = 0.000% Distance limit 3.21 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 = 6.54, residual support = 312.9: HG3 LYS+ 111 - HN LYS+ 111 3.24 +/- 0.26 98.298% * 98.8183% (0.92 6.54 312.87) = 99.999% kept HD2 LYS+ 112 - HN LYS+ 111 8.06 +/- 1.23 1.651% * 0.0648% (0.20 0.02 25.83) = 0.001% HG12 ILE 89 - HN LYS+ 111 12.20 +/- 0.50 0.038% * 0.3162% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LYS+ 111 15.64 +/- 0.53 0.009% * 0.1987% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 22.32 +/- 0.49 0.001% * 0.2119% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 22.27 +/- 0.34 0.001% * 0.1855% (0.57 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 111 23.38 +/- 0.40 0.001% * 0.1229% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 111 22.29 +/- 0.48 0.001% * 0.0817% (0.25 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 1 structures by 0.04 A, kept. Peak 674 (0.80, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.31, residual support = 2.31: QD1 ILE 56 - HN LYS+ 111 3.06 +/- 0.27 99.972% * 97.6377% (0.76 2.31 2.31) = 100.000% kept HG3 LYS+ 121 - HN LYS+ 111 14.01 +/- 0.74 0.012% * 1.0683% (0.97 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 111 15.95 +/- 1.38 0.007% * 0.5388% (0.49 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 111 15.12 +/- 0.30 0.008% * 0.3776% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 111 21.60 +/- 0.74 0.001% * 0.3776% (0.34 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.78, residual support = 235.1: O HA LYS+ 112 - HN LYS+ 112 2.79 +/- 0.02 99.994% * 99.5247% (0.87 5.78 235.13) = 100.000% kept HB THR 46 - HN LYS+ 112 15.02 +/- 0.35 0.004% * 0.1354% (0.34 0.02 0.02) = 0.000% HB2 HIS 122 - HN LYS+ 112 17.13 +/- 0.19 0.002% * 0.2408% (0.61 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 112 26.78 +/- 0.76 0.000% * 0.0990% (0.25 0.02 0.02) = 0.000% Distance limit 3.60 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 = 7.19, residual support = 25.8: HB2 LYS+ 111 - HN LYS+ 112 3.94 +/- 0.11 88.921% * 97.8897% (0.87 7.19 25.83) = 99.989% kept QB GLU- 114 - HN LYS+ 112 5.79 +/- 0.46 10.048% * 0.0873% (0.28 0.02 0.43) = 0.010% HB VAL 108 - HN LYS+ 112 9.56 +/- 0.89 0.540% * 0.0873% (0.28 0.02 0.02) = 0.001% HB ILE 119 - HN LYS+ 112 10.40 +/- 0.44 0.279% * 0.1527% (0.49 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 112 10.93 +/- 0.44 0.201% * 0.0699% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 23.42 +/- 0.70 0.002% * 0.2513% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 24.35 +/- 0.72 0.002% * 0.3138% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 26.03 +/- 0.55 0.001% * 0.2513% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 27.23 +/- 1.09 0.001% * 0.2513% (0.80 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 26.16 +/- 0.58 0.001% * 0.1527% (0.49 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 112 24.17 +/- 0.41 0.002% * 0.0699% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 112 23.50 +/- 0.95 0.002% * 0.0550% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 28.62 +/- 0.29 0.001% * 0.1777% (0.57 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 31.99 +/- 0.47 0.000% * 0.1903% (0.61 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.01 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 5.76, residual support = 235.1: O HB2 LYS+ 112 - HN LYS+ 112 2.18 +/- 0.21 99.963% * 96.5064% (0.76 5.76 235.13) = 100.000% kept HB3 PRO 93 - HN LYS+ 112 8.83 +/- 0.41 0.033% * 0.0677% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 15.26 +/- 0.31 0.001% * 0.2839% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 112 14.79 +/- 1.42 0.001% * 0.1647% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 112 17.95 +/- 0.32 0.000% * 0.4051% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 19.44 +/- 0.78 0.000% * 0.4051% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 19.38 +/- 0.32 0.000% * 0.3014% (0.69 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 21.66 +/- 0.40 0.000% * 0.3807% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 112 20.78 +/- 0.43 0.000% * 0.1804% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 25.45 +/- 1.04 0.000% * 0.3666% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 112 23.15 +/- 1.16 0.000% * 0.1094% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 29.93 +/- 0.43 0.000% * 0.4235% (0.97 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 31.29 +/- 1.48 0.000% * 0.4051% (0.92 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 678 (1.18, 8.49, 124.18 ppm): 6 chemical-shift based assignments, quality = 0.84, support = 5.83, residual support = 235.1: O HB3 LYS+ 112 - HN LYS+ 112 3.42 +/- 0.07 77.052% * 60.8274% (0.90 5.70 235.13) = 86.117% kept HD2 LYS+ 112 - HN LYS+ 112 4.76 +/- 1.06 19.531% * 38.6765% (0.49 6.67 235.13) = 13.880% kept QG2 VAL 107 - HN LYS+ 112 5.76 +/- 0.10 3.290% * 0.0471% (0.20 0.02 0.02) = 0.003% QG2 THR 94 - HN LYS+ 112 10.00 +/- 0.33 0.123% * 0.2066% (0.87 0.02 0.02) = 0.000% HG13 ILE 103 - HN LYS+ 112 18.42 +/- 0.44 0.003% * 0.1445% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 112 24.97 +/- 0.50 0.000% * 0.0979% (0.41 0.02 0.02) = 0.000% Distance limit 3.53 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 = 6.3, residual support = 235.1: HG2 LYS+ 112 - HN LYS+ 112 3.33 +/- 0.32 99.877% * 98.1951% (0.34 6.30 235.13) = 99.999% kept QB ALA 47 - HN LYS+ 112 11.39 +/- 0.50 0.078% * 0.7320% (0.80 0.02 0.02) = 0.001% QG1 VAL 42 - HN LYS+ 112 13.01 +/- 0.24 0.032% * 0.6279% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN LYS+ 112 15.24 +/- 0.41 0.013% * 0.4450% (0.49 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 681 (0.80, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.74, residual support = 7.38: QD1 ILE 56 - HN LYS+ 112 3.72 +/- 0.10 99.939% * 96.8852% (0.76 1.74 7.38) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 112 15.31 +/- 0.64 0.022% * 1.4086% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 112 14.36 +/- 0.37 0.031% * 0.4979% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 18.49 +/- 1.24 0.007% * 0.7104% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 112 25.32 +/- 0.83 0.001% * 0.4979% (0.34 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.01, residual support = 235.1: HG3 LYS+ 112 - HN LYS+ 112 3.24 +/- 0.53 99.762% * 99.2265% (0.87 6.01 235.13) = 100.000% kept QG2 VAL 108 - HN LYS+ 112 9.50 +/- 0.63 0.211% * 0.0588% (0.15 0.02 0.02) = 0.000% HG LEU 63 - HN LYS+ 112 13.62 +/- 1.10 0.027% * 0.3733% (0.98 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 112 23.09 +/- 0.35 0.001% * 0.3415% (0.90 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.09 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.06, residual support = 15.4: O HA LYS+ 112 - HN ASP- 113 3.54 +/- 0.04 99.982% * 99.4580% (0.74 5.06 15.42) = 100.000% kept HB2 HIS 122 - HN ASP- 113 16.67 +/- 0.16 0.009% * 0.2746% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN ASP- 113 17.05 +/- 0.40 0.008% * 0.1545% (0.29 0.02 0.02) = 0.000% HB2 HIS 22 - HN ASP- 113 28.62 +/- 0.77 0.000% * 0.1129% (0.21 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 684 (2.69, 8.43, 117.70 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 3.19, residual support = 13.6: O QB ASP- 113 - HN ASP- 113 2.09 +/- 0.08 100.000% *100.0000% (0.82 3.19 13.57) = 100.000% kept Distance limit 3.13 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 = 2.61, residual support = 20.7: QG GLU- 114 - HN ASP- 113 4.01 +/- 0.34 99.682% * 92.9703% (0.26 2.61 20.75) = 99.996% kept HG2 PRO 52 - HN ASP- 113 13.11 +/- 0.66 0.101% * 1.7625% (0.65 0.02 0.02) = 0.002% HB2 PRO 58 - HN ASP- 113 13.34 +/- 0.51 0.083% * 1.1226% (0.41 0.02 0.02) = 0.001% HG2 MET 92 - HN ASP- 113 12.61 +/- 1.60 0.132% * 0.5751% (0.21 0.02 0.02) = 0.001% HB2 GLU- 79 - HN ASP- 113 24.92 +/- 0.62 0.002% * 0.8656% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ASP- 113 34.75 +/- 0.36 0.000% * 2.1289% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 113 34.71 +/- 0.83 0.000% * 0.5751% (0.21 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.83, support = 3.75, residual support = 6.43: HB2 LYS+ 111 - HN ASP- 113 3.27 +/- 0.39 89.243% * 67.6439% (0.85 3.78 5.67) = 94.960% kept QB GLU- 114 - HN ASP- 113 4.86 +/- 0.26 10.594% * 30.2443% (0.45 3.20 20.75) = 5.040% kept HB ILE 119 - HN ASP- 113 9.71 +/- 0.37 0.159% * 0.0895% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 113 24.80 +/- 0.66 0.001% * 0.3519% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 24.67 +/- 0.85 0.001% * 0.3220% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 26.80 +/- 0.64 0.000% * 0.3519% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 113 23.66 +/- 1.11 0.001% * 0.1348% (0.32 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 25.32 +/- 0.45 0.000% * 0.1610% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 28.28 +/- 1.08 0.000% * 0.1889% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 113 27.03 +/- 0.63 0.000% * 0.0895% (0.21 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 33.19 +/- 0.45 0.000% * 0.3114% (0.74 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 113 28.06 +/- 0.39 0.000% * 0.1108% (0.26 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.39, 8.43, 117.70 ppm): 13 chemical-shift based assignments, quality = 0.651, support = 5.45, residual support = 15.4: HB2 LYS+ 112 - HN ASP- 113 3.21 +/- 0.17 99.875% * 96.3163% (0.65 5.45 15.42) = 100.000% kept HB3 PRO 93 - HN ASP- 113 10.76 +/- 0.44 0.077% * 0.0714% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 113 13.35 +/- 1.55 0.026% * 0.1737% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 113 14.66 +/- 0.47 0.012% * 0.2993% (0.55 0.02 0.02) = 0.000% HB VAL 42 - HN ASP- 113 18.38 +/- 0.35 0.003% * 0.4271% (0.79 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 19.26 +/- 0.37 0.002% * 0.3178% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 20.48 +/- 0.75 0.002% * 0.4271% (0.79 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 22.80 +/- 0.44 0.001% * 0.4014% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 24.63 +/- 1.16 0.001% * 0.3865% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 113 22.46 +/- 0.45 0.001% * 0.1902% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 30.39 +/- 0.52 0.000% * 0.4466% (0.82 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 113 24.53 +/- 1.11 0.001% * 0.1154% (0.21 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 32.17 +/- 1.56 0.000% * 0.4271% (0.79 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 4.91, residual support = 15.4: HB3 LYS+ 112 - HN ASP- 113 3.68 +/- 0.27 85.045% * 59.8518% (0.76 4.84 15.42) = 92.817% kept HD2 LYS+ 112 - HN ASP- 113 5.98 +/- 0.81 9.946% * 39.5735% (0.41 5.89 15.42) = 7.177% kept QG2 VAL 107 - HN ASP- 113 5.97 +/- 0.21 4.844% * 0.0546% (0.17 0.02 0.02) = 0.005% QG2 THR 94 - HN ASP- 113 10.55 +/- 0.36 0.157% * 0.2393% (0.74 0.02 0.02) = 0.001% HG13 ILE 103 - HN ASP- 113 18.17 +/- 0.53 0.006% * 0.1673% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 113 25.44 +/- 0.51 0.001% * 0.1134% (0.35 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.28, residual support = 20.7: O HA ASP- 113 - HN GLU- 114 3.64 +/- 0.00 99.556% * 98.0227% (1.00 3.28 20.75) = 99.998% kept HA ILE 56 - HN GLU- 114 9.50 +/- 0.25 0.320% * 0.3632% (0.61 0.02 0.02) = 0.001% HA PHE 59 - HN GLU- 114 11.49 +/- 0.33 0.103% * 0.3632% (0.61 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 114 16.53 +/- 0.29 0.011% * 0.2915% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 21.19 +/- 0.21 0.003% * 0.4795% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 114 18.04 +/- 0.53 0.007% * 0.0924% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 26.88 +/- 0.48 0.001% * 0.3874% (0.65 0.02 0.02) = 0.000% Distance limit 4.50 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 = 3.28, residual support = 20.7: QB ASP- 113 - HN GLU- 114 2.35 +/- 0.07 99.998% * 99.8596% (0.97 3.28 20.75) = 100.000% kept HB2 ASP- 62 - HN GLU- 114 14.12 +/- 0.54 0.002% * 0.1404% (0.22 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 691 (2.32, 8.16, 121.97 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.46, residual support = 39.1: QG GLU- 114 - HN GLU- 114 1.97 +/- 0.29 99.996% * 97.7589% (0.84 4.46 39.15) = 100.000% kept HG2 MET 92 - HN GLU- 114 12.73 +/- 1.43 0.002% * 0.4008% (0.76 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 114 13.73 +/- 0.68 0.002% * 0.5141% (0.98 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 24.19 +/- 0.61 0.000% * 0.4704% (0.90 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 33.16 +/- 0.35 0.000% * 0.4550% (0.87 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 32.72 +/- 0.76 0.000% * 0.4008% (0.76 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.88, support = 3.83, residual support = 15.2: HB2 LYS+ 111 - HN GLU- 114 2.26 +/- 0.45 70.492% * 51.3049% (0.90 3.84 5.94) = 72.220% kept O QB GLU- 114 - HN GLU- 114 2.57 +/- 0.21 29.507% * 47.1464% (0.84 3.79 39.15) = 27.780% kept HG2 PRO 68 - HN GLU- 114 22.80 +/- 1.22 0.000% * 0.2046% (0.69 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 114 24.34 +/- 0.60 0.000% * 0.2818% (0.95 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 114 24.18 +/- 0.42 0.000% * 0.2276% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 23.83 +/- 0.87 0.000% * 0.1807% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 114 25.97 +/- 0.71 0.000% * 0.2818% (0.95 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 31.67 +/- 0.44 0.000% * 0.2979% (1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLU- 114 26.84 +/- 1.08 0.000% * 0.0743% (0.25 0.02 0.02) = 0.000% Distance limit 2.97 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 = 1.42, residual support = 5.94: HB3 LYS+ 111 - HN GLU- 114 3.39 +/- 0.13 99.734% * 92.9744% (0.92 1.42 5.94) = 99.997% kept HB3 LYS+ 121 - HN GLU- 114 11.24 +/- 0.71 0.088% * 1.3867% (0.98 0.02 0.02) = 0.001% HD2 LYS+ 121 - HN GLU- 114 10.69 +/- 1.89 0.158% * 0.5816% (0.41 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLU- 114 16.49 +/- 0.86 0.008% * 1.1328% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN GLU- 114 18.19 +/- 0.20 0.004% * 1.3867% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN GLU- 114 19.02 +/- 0.71 0.003% * 1.2687% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLU- 114 19.62 +/- 0.52 0.003% * 0.4826% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN GLU- 114 23.09 +/- 0.41 0.001% * 0.3933% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN GLU- 114 27.80 +/- 0.96 0.000% * 0.3933% (0.28 0.02 0.02) = 0.000% Distance limit 4.16 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 = 0.851, support = 0.928, residual support = 2.62: QG1 VAL 107 - HN GLU- 114 4.17 +/- 0.26 94.646% * 27.2658% (0.84 0.82 2.90) = 88.935% kept HD3 LYS+ 112 - HN GLU- 114 7.12 +/- 0.47 4.503% * 71.2487% (0.98 1.82 0.43) = 11.056% kept HG13 ILE 119 - HN GLU- 114 9.39 +/- 0.92 0.845% * 0.3284% (0.41 0.02 0.02) = 0.010% QG1 VAL 24 - HN GLU- 114 22.79 +/- 1.17 0.004% * 0.7989% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HN GLU- 114 24.91 +/- 0.64 0.002% * 0.3582% (0.45 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 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 3.03 +/- 0.35 99.975% * 96.9910% (0.57 3.86 14.95) = 100.000% kept HA GLN 30 - HN GLY 101 13.49 +/- 0.99 0.019% * 0.5382% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 16.44 +/- 0.66 0.005% * 0.5382% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLY 101 25.76 +/- 0.88 0.000% * 0.8563% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 26.00 +/- 0.76 0.000% * 0.6095% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 28.70 +/- 0.48 0.000% * 0.4668% (0.53 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 696 (3.54, 8.85, 104.25 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 2.86, residual support = 15.4: O HA2 GLY 101 - HN GLY 101 2.92 +/- 0.04 99.995% * 99.4114% (0.53 2.86 15.44) = 100.000% kept HB2 TRP 27 - HN GLY 101 15.45 +/- 0.87 0.005% * 0.2943% (0.22 0.02 0.02) = 0.000% HD2 PRO 93 - HN GLY 101 23.78 +/- 0.46 0.000% * 0.2943% (0.22 0.02 0.02) = 0.000% Distance limit 3.60 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 = 72.7: O HA GLU- 100 - HN GLU- 100 2.24 +/- 0.08 99.996% * 98.1593% (0.57 6.39 72.67) = 100.000% kept HA GLN 30 - HN GLU- 100 12.63 +/- 0.49 0.003% * 0.3292% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 18.01 +/- 0.56 0.000% * 0.3292% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLU- 100 25.69 +/- 0.38 0.000% * 0.5238% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 25.53 +/- 0.32 0.000% * 0.3729% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 29.16 +/- 0.42 0.000% * 0.2856% (0.53 0.02 0.02) = 0.000% Distance limit 3.28 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 = 72.7: HG3 GLU- 100 - HN GLU- 100 2.90 +/- 0.37 99.941% * 97.4576% (0.69 4.33 72.67) = 100.000% kept QB GLN 32 - HN GLU- 100 10.72 +/- 0.38 0.050% * 0.6418% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLU- 100 16.41 +/- 1.37 0.004% * 0.6418% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 19.71 +/- 0.58 0.001% * 0.6194% (0.95 0.02 0.02) = 0.000% HB2 GLU- 14 - HN GLU- 100 21.14 +/- 2.21 0.001% * 0.1458% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN GLU- 100 25.47 +/- 4.46 0.001% * 0.1296% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 100 25.03 +/- 0.53 0.000% * 0.1820% (0.28 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 100 26.67 +/- 0.42 0.000% * 0.1820% (0.28 0.02 0.02) = 0.000% Distance limit 4.16 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 = 40.1: HB2 LYS+ 99 - HN GLU- 100 4.35 +/- 0.05 99.807% * 99.1246% (0.73 5.61 40.09) = 99.999% kept HB VAL 43 - HN GLU- 100 12.53 +/- 0.21 0.175% * 0.4068% (0.84 0.02 0.02) = 0.001% QD LYS+ 81 - HN GLU- 100 23.86 +/- 0.48 0.004% * 0.3722% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN GLU- 100 19.10 +/- 0.30 0.014% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 700 (1.32, 10.11, 128.03 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 6.39, residual support = 40.1: HG2 LYS+ 99 - HN GLU- 100 3.07 +/- 0.16 97.649% * 98.3955% (0.90 6.39 40.09) = 99.992% kept HG2 LYS+ 38 - HN GLU- 100 6.08 +/- 0.74 2.224% * 0.3314% (0.97 0.02 0.02) = 0.008% HB2 LEU 31 - HN GLU- 100 9.78 +/- 0.55 0.108% * 0.1944% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 15.97 +/- 0.36 0.005% * 0.3248% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLU- 100 16.31 +/- 0.54 0.005% * 0.1060% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 18.56 +/- 0.38 0.002% * 0.2083% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 100 16.53 +/- 0.48 0.004% * 0.0764% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 100 19.68 +/- 0.55 0.001% * 0.1412% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 24.29 +/- 0.44 0.000% * 0.2221% (0.65 0.02 0.02) = 0.000% Distance limit 4.21 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 = 170.4: O HB2 LYS+ 99 - HN LYS+ 99 2.92 +/- 0.08 99.910% * 98.8547% (0.99 4.74 170.39) = 100.000% kept HB VAL 43 - HN LYS+ 99 10.61 +/- 0.23 0.044% * 0.3981% (0.95 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 30 11.06 +/- 0.28 0.034% * 0.0262% (0.06 0.02 0.02) = 0.000% QD LYS+ 81 - HN LYS+ 99 22.31 +/- 0.53 0.001% * 0.4125% (0.98 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 21.20 +/- 0.51 0.001% * 0.2383% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 30 16.33 +/- 0.51 0.003% * 0.0274% (0.07 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 30 16.82 +/- 0.41 0.003% * 0.0271% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HN GLN 30 16.01 +/- 1.09 0.004% * 0.0157% (0.04 0.02 0.02) = 0.000% Distance limit 3.44 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 3.03 +/- 0.22 98.512% * 93.1767% (0.57 3.61 15.83) = 99.999% kept HD3 LYS+ 121 - HN LYS+ 99 11.56 +/- 1.36 0.051% * 0.7899% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLN 30 9.01 +/- 0.74 0.181% * 0.0537% (0.06 0.02 14.73) = 0.000% HB3 LEU 67 - HN LYS+ 99 12.67 +/- 1.37 0.024% * 0.4082% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 30 6.74 +/- 0.30 0.899% * 0.0092% (0.01 0.02 4.56) = 0.000% HG LEU 73 - HN LYS+ 99 12.01 +/- 0.80 0.032% * 0.1405% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HN GLN 30 9.99 +/- 0.60 0.093% * 0.0479% (0.05 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLN 30 10.78 +/- 0.66 0.060% * 0.0577% (0.06 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 99 17.51 +/- 0.89 0.003% * 0.8166% (0.90 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 99 18.20 +/- 1.00 0.002% * 0.8788% (0.97 0.02 0.02) = 0.000% QB LEU 98 - HN GLN 30 10.64 +/- 0.39 0.059% * 0.0339% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN GLN 30 11.58 +/- 0.44 0.035% * 0.0500% (0.05 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 18.34 +/- 0.31 0.002% * 0.7606% (0.84 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 17.55 +/- 0.25 0.003% * 0.5523% (0.61 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 18.58 +/- 0.93 0.002% * 0.7291% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 18.88 +/- 0.49 0.002% * 0.7606% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 99 16.38 +/- 0.54 0.005% * 0.2532% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN GLN 30 15.84 +/- 2.56 0.025% * 0.0185% (0.02 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 99 22.80 +/- 2.50 0.001% * 0.2811% (0.31 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 30 16.31 +/- 0.49 0.005% * 0.0268% (0.03 0.02 0.02) = 0.000% QB ALA 61 - HN GLN 30 17.24 +/- 0.56 0.003% * 0.0363% (0.04 0.02 0.02) = 0.000% QB ALA 110 - HN GLN 30 20.49 +/- 0.50 0.001% * 0.0500% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLN 30 23.52 +/- 1.06 0.001% * 0.0519% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLN 30 20.26 +/- 0.36 0.001% * 0.0166% (0.02 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 704 (0.72, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.781, support = 3.12, residual support = 17.9: QD2 LEU 104 - HN LYS+ 99 3.05 +/- 0.53 83.298% * 46.4875% (0.80 2.96 18.39) = 82.723% kept QD1 LEU 98 - HN LYS+ 99 4.33 +/- 0.55 15.264% * 52.9811% (0.69 3.93 15.83) = 17.276% kept QD1 ILE 19 - HN GLN 30 6.32 +/- 0.35 1.305% * 0.0167% (0.04 0.02 14.73) = 0.000% QD1 ILE 19 - HN LYS+ 99 15.19 +/- 0.48 0.007% * 0.2540% (0.65 0.02 0.02) = 0.000% QD1 LEU 98 - HN GLN 30 10.58 +/- 0.59 0.064% * 0.0177% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 99 14.98 +/- 0.56 0.007% * 0.0874% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 99 17.79 +/- 0.51 0.003% * 0.1212% (0.31 0.02 0.02) = 0.000% QG2 VAL 18 - HN GLN 30 11.82 +/- 0.47 0.033% * 0.0057% (0.01 0.02 0.02) = 0.000% QD2 LEU 104 - HN GLN 30 15.26 +/- 0.70 0.006% * 0.0207% (0.05 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 30 13.92 +/- 0.50 0.013% * 0.0080% (0.02 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 706 (0.59, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.838, support = 4.04, residual support = 17.9: QD1 LEU 104 - HN LYS+ 99 3.93 +/- 0.46 47.981% * 94.1330% (0.87 4.11 18.39) = 96.376% kept QD1 LEU 73 - HN GLN 30 3.96 +/- 0.28 50.127% * 3.3844% (0.06 2.25 4.56) = 3.620% kept QD1 LEU 73 - HN LYS+ 99 10.64 +/- 0.60 0.136% * 0.4579% (0.87 0.02 0.02) = 0.001% QD1 LEU 63 - HN LYS+ 99 10.85 +/- 0.35 0.115% * 0.4579% (0.87 0.02 0.02) = 0.001% QD2 LEU 80 - HN GLN 30 8.18 +/- 0.50 0.669% * 0.0344% (0.07 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 99 10.52 +/- 0.92 0.148% * 0.1468% (0.28 0.02 0.02) = 0.000% QG1 VAL 83 - HN GLN 30 8.04 +/- 0.43 0.722% * 0.0143% (0.03 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 99 15.55 +/- 0.44 0.013% * 0.5267% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HN LYS+ 99 13.93 +/- 0.66 0.026% * 0.2170% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN LYS+ 99 16.27 +/- 0.67 0.010% * 0.5232% (0.99 0.02 0.02) = 0.000% QD1 LEU 63 - HN GLN 30 14.62 +/- 0.60 0.020% * 0.0301% (0.06 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 30 15.13 +/- 0.66 0.015% * 0.0301% (0.06 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 30 15.40 +/- 0.95 0.015% * 0.0096% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN GLN 30 20.73 +/- 0.54 0.002% * 0.0346% (0.07 0.02 0.02) = 0.000% Distance limit 4.19 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 = 4.03, residual support = 10.9: HB3 PHE 97 - HN LEU 98 3.65 +/- 0.07 99.541% * 97.5419% (0.65 4.03 10.87) = 99.997% kept HB2 GLU- 100 - HN LEU 98 9.29 +/- 0.45 0.384% * 0.6718% (0.90 0.02 0.02) = 0.003% QG GLN 32 - HN LEU 98 12.71 +/- 0.54 0.059% * 0.3941% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 18.06 +/- 0.83 0.007% * 0.6257% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 18.51 +/- 0.31 0.006% * 0.5998% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 98 20.01 +/- 0.31 0.004% * 0.1668% (0.22 0.02 0.02) = 0.000% Distance limit 4.51 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 = 0.676, support = 4.75, residual support = 29.6: HB VAL 41 - HN LEU 98 3.99 +/- 1.32 61.941% * 65.2404% (0.65 5.36 30.27) = 80.641% kept HG12 ILE 103 - HN LEU 98 5.28 +/- 0.75 29.703% * 32.6171% (0.80 2.17 26.73) = 19.334% kept HB3 ASP- 105 - HN LEU 98 6.59 +/- 0.15 3.498% * 0.1686% (0.45 0.02 4.35) = 0.012% HB ILE 103 - HN LEU 98 7.18 +/- 0.20 2.298% * 0.1978% (0.53 0.02 26.73) = 0.009% QB LYS+ 106 - HN LEU 98 7.20 +/- 0.38 2.230% * 0.0744% (0.20 0.02 0.02) = 0.003% QB LYS+ 33 - HN LEU 98 11.43 +/- 0.41 0.149% * 0.1282% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 98 12.22 +/- 0.43 0.087% * 0.1686% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 98 14.91 +/- 1.59 0.043% * 0.2129% (0.57 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 98 16.26 +/- 0.87 0.017% * 0.3685% (0.98 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 21.61 +/- 0.19 0.003% * 0.3685% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 98 17.10 +/- 0.27 0.011% * 0.0837% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 98 18.38 +/- 0.62 0.008% * 0.1045% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 98 18.15 +/- 0.29 0.008% * 0.0837% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 23.61 +/- 0.61 0.002% * 0.1830% (0.49 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 4 structures by 0.13 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.835, support = 4.93, residual support = 77.6: O QB LEU 98 - HN LEU 98 2.88 +/- 0.20 97.606% * 96.9774% (0.84 4.93 77.62) = 99.998% kept HB VAL 42 - HN LEU 98 5.64 +/- 0.36 2.237% * 0.0826% (0.18 0.02 0.65) = 0.002% HD3 LYS+ 121 - HN LEU 98 11.20 +/- 1.17 0.036% * 0.4704% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 98 10.05 +/- 1.16 0.064% * 0.1050% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 14.70 +/- 0.47 0.006% * 0.4673% (0.99 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 98 15.14 +/- 0.88 0.005% * 0.4621% (0.98 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 14.24 +/- 0.80 0.007% * 0.3050% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 98 12.31 +/- 0.45 0.018% * 0.1050% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 15.35 +/- 0.34 0.005% * 0.2669% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 15.36 +/- 0.94 0.005% * 0.2480% (0.53 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 98 14.19 +/- 0.24 0.007% * 0.1608% (0.34 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 21.08 +/- 2.27 0.001% * 0.2669% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 98 16.64 +/- 0.53 0.003% * 0.0826% (0.18 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 710 (0.99, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.7, residual support = 10.4: QD2 LEU 40 - HN LEU 98 2.72 +/- 0.24 94.997% * 98.3621% (0.97 4.70 10.35) = 99.990% kept QG2 ILE 103 - HN LEU 98 5.56 +/- 0.22 1.468% * 0.3759% (0.87 0.02 26.73) = 0.006% QD1 ILE 103 - HN LEU 98 5.76 +/- 0.74 2.930% * 0.0858% (0.20 0.02 26.73) = 0.003% QD1 LEU 67 - HN LEU 98 7.65 +/- 1.21 0.295% * 0.4099% (0.95 0.02 0.02) = 0.001% QD2 LEU 71 - HN LEU 98 8.63 +/- 1.70 0.291% * 0.1205% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 98 11.80 +/- 0.43 0.016% * 0.3147% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 98 15.59 +/- 0.70 0.003% * 0.3312% (0.76 0.02 0.02) = 0.000% Distance limit 4.20 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 = 0.336, support = 4.38, residual support = 69.3: QD1 LEU 98 - HN LEU 98 3.57 +/- 0.90 47.415% * 77.3571% (0.38 4.69 77.62) = 82.461% kept QG1 VAL 41 - HN LEU 98 3.58 +/- 0.39 39.221% * 19.7571% (0.15 2.92 30.27) = 17.421% kept QD2 LEU 104 - HN LEU 98 5.83 +/- 0.57 3.078% * 0.8706% (0.99 0.02 6.20) = 0.060% QG1 VAL 43 - HN LEU 98 4.56 +/- 0.40 10.204% * 0.2442% (0.28 0.02 0.02) = 0.056% QD1 ILE 19 - HN LEU 98 12.61 +/- 0.41 0.025% * 0.8108% (0.92 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 98 11.51 +/- 0.55 0.045% * 0.4275% (0.49 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 98 14.24 +/- 0.52 0.012% * 0.5327% (0.61 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.228, support = 4.98, residual support = 49.2: QG2 VAL 41 - HN LEU 98 3.56 +/- 0.48 40.548% * 64.1716% (0.28 5.19 30.27) = 59.903% kept QD2 LEU 98 - HN LEU 98 3.29 +/- 0.65 54.189% * 32.1067% (0.15 4.68 77.62) = 40.053% kept QD1 LEU 104 - HN LEU 98 5.60 +/- 0.67 4.332% * 0.2745% (0.31 0.02 6.20) = 0.027% QD2 LEU 63 - HN LEU 98 7.81 +/- 0.90 0.340% * 0.7430% (0.84 0.02 0.02) = 0.006% QD1 LEU 63 - HN LEU 98 7.68 +/- 0.34 0.302% * 0.7977% (0.90 0.02 0.02) = 0.006% QD1 LEU 73 - HN LEU 98 7.96 +/- 0.58 0.250% * 0.7977% (0.90 0.02 0.02) = 0.005% QD2 LEU 115 - HN LEU 98 13.05 +/- 0.46 0.012% * 0.5036% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 98 13.68 +/- 0.60 0.009% * 0.4680% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 98 12.88 +/- 1.74 0.019% * 0.1372% (0.15 0.02 0.02) = 0.000% Distance limit 4.08 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 = 4.85, residual support = 62.7: O HB2 PHE 97 - HN PHE 97 2.64 +/- 0.13 98.806% * 98.7282% (0.95 4.85 62.67) = 99.997% kept QE LYS+ 106 - HN PHE 97 5.98 +/- 0.80 1.087% * 0.2264% (0.53 0.02 12.04) = 0.003% QE LYS+ 99 - HN PHE 97 9.89 +/- 0.48 0.039% * 0.2610% (0.61 0.02 0.02) = 0.000% QE LYS+ 102 - HN PHE 97 9.67 +/- 0.44 0.045% * 0.0754% (0.18 0.02 0.02) = 0.000% HB3 PHE 60 - HN PHE 97 11.30 +/- 0.38 0.017% * 0.1468% (0.34 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 13.69 +/- 0.36 0.005% * 0.4153% (0.97 0.02 0.02) = 0.000% QE LYS+ 38 - HN PHE 97 16.32 +/- 0.56 0.002% * 0.1468% (0.34 0.02 0.02) = 0.000% Distance limit 3.64 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 = 46.4: HG2 MET 96 - HN PHE 97 3.72 +/- 0.41 99.987% * 99.8228% (0.98 5.60 46.35) = 100.000% kept HB2 PRO 52 - HN PHE 97 16.83 +/- 0.17 0.013% * 0.1772% (0.49 0.02 0.02) = 0.000% Distance limit 4.80 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 = 5.2, residual support = 62.7: O HB3 PHE 97 - HN PHE 97 3.73 +/- 0.07 97.394% * 96.5139% (0.34 5.20 62.67) = 99.991% kept HB VAL 107 - HN PHE 97 6.89 +/- 0.13 2.477% * 0.3025% (0.28 0.02 0.75) = 0.008% HB2 GLU- 100 - HN PHE 97 12.23 +/- 0.74 0.083% * 0.6599% (0.61 0.02 0.02) = 0.001% QG GLN 32 - HN PHE 97 15.65 +/- 0.68 0.018% * 0.9087% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN PHE 97 15.51 +/- 0.29 0.019% * 0.5296% (0.49 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 97 17.81 +/- 0.69 0.009% * 1.0855% (1.00 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.448, support = 5.53, residual support = 48.6: HB2 MET 96 - HN PHE 97 3.99 +/- 0.11 87.020% * 35.2410% (0.31 6.07 46.35) = 79.261% kept HB2 ASP- 105 - HN PHE 97 5.53 +/- 0.21 12.674% * 63.3070% (0.98 3.44 57.19) = 20.738% kept HG2 GLU- 100 - HN PHE 97 12.49 +/- 0.33 0.094% * 0.2873% (0.76 0.02 0.02) = 0.001% HG12 ILE 119 - HN PHE 97 12.32 +/- 0.59 0.105% * 0.1546% (0.41 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 97 17.08 +/- 0.43 0.015% * 0.3371% (0.90 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 97 13.20 +/- 0.63 0.071% * 0.0580% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 17.39 +/- 0.36 0.013% * 0.3140% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 18.38 +/- 0.49 0.009% * 0.3010% (0.80 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 717 (1.90, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 6.07, residual support = 46.4: HB3 MET 96 - HN PHE 97 4.42 +/- 0.13 99.622% * 91.3871% (0.15 6.07 46.35) = 99.995% kept HB3 GLN 30 - HN PHE 97 13.62 +/- 0.46 0.120% * 1.4161% (0.73 0.02 0.02) = 0.002% HB2 MET 92 - HN PHE 97 15.04 +/- 0.58 0.066% * 1.6916% (0.87 0.02 0.02) = 0.001% HB ILE 56 - HN PHE 97 14.18 +/- 0.62 0.099% * 0.7319% (0.38 0.02 0.02) = 0.001% HB3 PRO 58 - HN PHE 97 17.23 +/- 0.38 0.029% * 1.9115% (0.98 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN PHE 97 15.60 +/- 0.75 0.054% * 1.0260% (0.53 0.02 0.02) = 0.001% HB3 GLU- 14 - HN PHE 97 22.74 +/- 1.98 0.008% * 0.7319% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 97 30.39 +/- 3.39 0.002% * 1.1041% (0.57 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.10 A, kept. Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.617, support = 1.85, residual support = 2.51: QG2 ILE 103 - HN PHE 97 3.40 +/- 0.25 92.290% * 49.7580% (0.61 1.88 2.55) = 93.153% kept QD2 LEU 40 - HN PHE 97 5.27 +/- 0.21 7.003% * 48.1385% (0.76 1.44 1.99) = 6.839% kept QD1 LEU 67 - HN PHE 97 8.80 +/- 1.58 0.533% * 0.6343% (0.73 0.02 0.02) = 0.007% HB VAL 75 - HN PHE 97 11.05 +/- 0.51 0.090% * 0.8263% (0.95 0.02 0.02) = 0.002% QD1 ILE 119 - HN PHE 97 11.34 +/- 0.27 0.073% * 0.2178% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN PHE 97 15.49 +/- 0.56 0.011% * 0.4252% (0.49 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 719 (2.52, 9.32, 123.66 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.0, residual support = 12.0: HB3 PHE 95 - HN MET 96 3.48 +/- 0.13 99.485% * 95.7137% (0.24 4.00 11.99) = 99.994% kept HB3 TRP 87 - HN MET 96 8.53 +/- 0.34 0.483% * 1.0877% (0.54 0.02 0.02) = 0.006% HG3 GLN 116 - HN MET 96 15.93 +/- 0.38 0.011% * 0.9352% (0.46 0.02 0.02) = 0.000% HG2 GLN 116 - HN MET 96 14.73 +/- 0.50 0.018% * 0.3802% (0.19 0.02 0.02) = 0.000% HG2 GLU- 25 - HN MET 96 19.44 +/- 0.31 0.003% * 1.8832% (0.93 0.02 0.02) = 0.000% Distance limit 4.11 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 = 4.07, residual support = 115.6: O HB2 MET 96 - HN MET 96 2.78 +/- 0.16 99.765% * 98.0912% (0.94 4.07 115.56) = 99.999% kept HB2 ASP- 105 - HN MET 96 8.07 +/- 0.22 0.181% * 0.2165% (0.42 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 10.89 +/- 0.40 0.030% * 0.3506% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HN MET 96 13.44 +/- 0.43 0.008% * 0.3317% (0.65 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 14.70 +/- 0.39 0.005% * 0.3124% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 15.64 +/- 0.54 0.003% * 0.3690% (0.72 0.02 0.02) = 0.000% HG3 MET 92 - HN MET 96 14.01 +/- 0.22 0.006% * 0.0745% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 19.06 +/- 0.25 0.001% * 0.2541% (0.50 0.02 0.02) = 0.000% Distance limit 3.86 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 = 115.6: O HB3 MET 96 - HN MET 96 2.69 +/- 0.15 99.926% * 97.5401% (0.57 3.97 115.56) = 100.000% kept HB2 LEU 40 - HN MET 96 11.47 +/- 0.58 0.018% * 0.7668% (0.89 0.02 0.02) = 0.000% HB VAL 18 - HN MET 96 10.84 +/- 1.15 0.029% * 0.4265% (0.50 0.02 0.02) = 0.000% HB2 LEU 67 - HN MET 96 10.98 +/- 0.63 0.024% * 0.2254% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 16.93 +/- 0.29 0.002% * 0.6491% (0.76 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 96 20.88 +/- 1.89 0.001% * 0.2502% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 96 29.33 +/- 3.03 0.000% * 0.1420% (0.17 0.02 0.02) = 0.000% Distance limit 3.65 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 3.56 +/- 0.13 99.508% * 76.2797% (0.19 1.50 16.41) = 99.982% kept HG2 PRO 93 - HN MET 96 10.50 +/- 0.28 0.157% * 2.5016% (0.46 0.02 0.02) = 0.005% HB2 LEU 71 - HN MET 96 12.08 +/- 0.79 0.070% * 4.4580% (0.82 0.02 0.02) = 0.004% QB LYS+ 102 - HN MET 96 12.29 +/- 0.27 0.061% * 3.7319% (0.69 0.02 0.02) = 0.003% QB LYS+ 65 - HN MET 96 13.23 +/- 0.26 0.039% * 4.2927% (0.79 0.02 0.02) = 0.002% QB LYS+ 66 - HN MET 96 11.87 +/- 0.37 0.075% * 1.2815% (0.24 0.02 0.02) = 0.001% HB2 LYS+ 99 - HN MET 96 12.13 +/- 0.35 0.066% * 1.4289% (0.26 0.02 0.02) = 0.001% HB3 GLN 17 - HN MET 96 16.62 +/- 0.47 0.010% * 4.7442% (0.87 0.02 0.02) = 0.001% QD LYS+ 81 - HN MET 96 15.48 +/- 0.69 0.016% * 1.2815% (0.24 0.02 0.02) = 0.000% Distance limit 4.00 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 = 1.46, residual support = 1.81: QG2 THR 94 - HN MET 96 4.26 +/- 0.15 97.170% * 95.2142% (0.85 1.46 1.81) = 99.987% kept HG12 ILE 89 - HN MET 96 7.88 +/- 0.10 2.471% * 0.3234% (0.21 0.02 0.02) = 0.009% HB3 LEU 71 - HN MET 96 12.33 +/- 0.58 0.177% * 1.3743% (0.89 0.02 0.02) = 0.003% HD2 LYS+ 112 - HN MET 96 15.78 +/- 0.93 0.041% * 1.4240% (0.93 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN MET 96 15.62 +/- 0.31 0.041% * 1.2602% (0.82 0.02 0.02) = 0.001% HG3 LYS+ 111 - HN MET 96 13.42 +/- 0.31 0.100% * 0.4039% (0.26 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 724 (0.75, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.757, support = 2.96, residual support = 16.4: QG1 VAL 43 - HN MET 96 4.38 +/- 0.24 95.201% * 96.6032% (0.76 2.96 16.41) = 99.966% kept QG2 VAL 18 - HN MET 96 9.30 +/- 0.47 1.190% * 0.7874% (0.91 0.02 0.02) = 0.010% QG1 VAL 41 - HN MET 96 8.55 +/- 0.30 1.858% * 0.4949% (0.57 0.02 0.02) = 0.010% QG2 THR 46 - HN MET 96 9.52 +/- 0.48 0.959% * 0.8141% (0.94 0.02 0.02) = 0.008% QD2 LEU 104 - HN MET 96 10.25 +/- 0.40 0.640% * 0.5925% (0.69 0.02 0.02) = 0.004% QD1 ILE 19 - HN MET 96 12.96 +/- 0.28 0.152% * 0.7078% (0.82 0.02 0.02) = 0.001% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.763, support = 0.0196, residual support = 0.0383: QD1 LEU 63 - HN MET 96 5.06 +/- 0.12 52.058% * 19.4267% (0.85 0.02 0.02) = 71.755% kept QD2 LEU 63 - HN MET 96 6.68 +/- 0.38 10.330% * 18.0932% (0.79 0.02 0.02) = 13.262% kept QD2 LEU 98 - HN MET 96 6.22 +/- 1.00 21.421% * 3.3423% (0.15 0.02 0.39) = 5.080% kept QG2 VAL 41 - HN MET 96 6.71 +/- 0.33 10.422% * 6.0227% (0.26 0.02 0.02) = 4.453% kept QD1 LEU 73 - HN MET 96 8.51 +/- 0.56 2.558% * 19.4267% (0.85 0.02 0.02) = 3.526% kept QD2 LEU 115 - HN MET 96 9.61 +/- 0.45 1.162% * 12.2638% (0.54 0.02 0.02) = 1.011% QD1 LEU 104 - HN MET 96 10.12 +/- 0.68 0.950% * 6.6858% (0.29 0.02 0.02) = 0.451% QD2 LEU 80 - HN MET 96 11.70 +/- 0.60 0.353% * 11.3966% (0.50 0.02 0.02) = 0.285% QD1 LEU 80 - HN MET 96 10.86 +/- 1.58 0.745% * 3.3423% (0.15 0.02 0.02) = 0.177% Distance limit 4.61 A violated in 0 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 726 (0.10, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.707, support = 0.0196, residual support = 0.0196: QD1 ILE 89 - HN MET 96 4.74 +/- 0.06 94.379% * 55.1266% (0.72 0.02 0.02) = 97.771% kept QG2 VAL 83 - HN MET 96 8.76 +/- 0.46 2.515% * 35.1112% (0.46 0.02 0.02) = 1.659% QD2 LEU 31 - HN MET 96 8.44 +/- 0.41 3.106% * 9.7622% (0.13 0.02 0.02) = 0.570% Distance limit 4.48 A violated in 5 structures by 0.27 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 727 (3.21, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.86, residual support = 73.5: O HB2 PHE 95 - HN PHE 95 2.32 +/- 0.11 100.000% *100.0000% (0.87 3.86 73.47) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.54, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.19, residual support = 73.5: O HB3 PHE 95 - HN PHE 95 3.55 +/- 0.07 99.934% * 99.3255% (0.98 4.19 73.47) = 100.000% kept HG2 GLN 116 - HN PHE 95 12.17 +/- 0.58 0.065% * 0.4576% (0.95 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 22.73 +/- 0.31 0.001% * 0.2169% (0.45 0.02 0.02) = 0.000% Distance limit 4.52 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 = 3.74, residual support = 48.7: HB VAL 107 - HN PHE 95 3.30 +/- 0.23 98.890% * 98.5996% (0.99 3.74 48.74) = 99.996% kept HB3 PHE 45 - HN PHE 95 7.31 +/- 0.28 0.961% * 0.3652% (0.69 0.02 1.89) = 0.004% QE LYS+ 112 - HN PHE 95 10.08 +/- 0.74 0.138% * 0.3652% (0.69 0.02 0.02) = 0.001% QG GLU- 79 - HN PHE 95 16.23 +/- 0.65 0.008% * 0.1995% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 19.83 +/- 0.91 0.002% * 0.3652% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 95 23.05 +/- 0.61 0.001% * 0.1052% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.796, support = 4.17, residual support = 17.8: QG2 THR 94 - HN PHE 95 2.27 +/- 0.24 67.806% * 79.1513% (0.87 4.12 14.14) = 89.397% kept QG2 VAL 107 - HN PHE 95 2.65 +/- 0.36 32.171% * 19.7859% (0.20 4.52 48.74) = 10.603% kept HG13 ILE 103 - HN PHE 95 9.17 +/- 0.44 0.017% * 0.2685% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 12.21 +/- 0.35 0.003% * 0.3969% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 12.64 +/- 1.00 0.003% * 0.2154% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 95 16.59 +/- 0.54 0.000% * 0.1820% (0.41 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 731 (3.96, 8.03, 115.19 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.08, residual support = 25.2: O HB THR 94 - HN THR 94 2.68 +/- 0.14 99.835% * 93.8032% (0.65 3.08 25.25) = 99.999% kept HD2 PRO 52 - HN THR 94 8.81 +/- 0.25 0.084% * 0.3213% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN THR 94 10.69 +/- 0.60 0.025% * 0.7197% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN THR 94 12.23 +/- 0.41 0.011% * 0.9089% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 12.33 +/- 0.17 0.011% * 0.4584% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN THR 94 10.89 +/- 0.61 0.022% * 0.1649% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN THR 94 13.45 +/- 0.36 0.007% * 0.2348% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 17.28 +/- 0.49 0.002% * 0.8694% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 18.01 +/- 0.45 0.001% * 0.8909% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 17.54 +/- 0.48 0.001% * 0.5332% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 21.24 +/- 0.36 0.000% * 0.9089% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN THR 94 21.55 +/- 0.54 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 732 (3.06, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 27.2: HB2 PHE 45 - HN THR 94 2.32 +/- 0.28 99.984% * 98.8926% (0.95 2.96 27.19) = 100.000% kept QE LYS+ 111 - HN THR 94 10.93 +/- 0.37 0.012% * 0.7071% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 12.81 +/- 0.59 0.004% * 0.4003% (0.57 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.44, 8.03, 115.19 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 1.5, residual support = 27.2: HB3 PHE 45 - HN THR 94 3.60 +/- 0.32 97.841% * 91.6934% (0.57 1.50 27.19) = 99.986% kept HB VAL 107 - HN THR 94 7.37 +/- 0.23 1.567% * 0.4274% (0.20 0.02 0.02) = 0.007% QE LYS+ 112 - HN THR 94 10.69 +/- 0.56 0.179% * 1.2226% (0.57 0.02 0.02) = 0.002% HG3 MET 96 - HN THR 94 9.49 +/- 0.41 0.341% * 0.6004% (0.28 0.02 1.81) = 0.002% HB3 ASP- 62 - HN THR 94 13.47 +/- 0.74 0.044% * 1.4833% (0.69 0.02 0.02) = 0.001% HB3 ASP- 86 - HN THR 94 14.49 +/- 0.51 0.025% * 2.1403% (0.99 0.02 0.02) = 0.001% HG2 GLU- 29 - HN THR 94 22.27 +/- 0.63 0.002% * 2.1403% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HN THR 94 25.33 +/- 1.22 0.001% * 0.2922% (0.14 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 734 (2.06, 8.03, 115.19 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.29, residual support = 15.4: O HB2 PRO 93 - HN THR 94 3.86 +/- 0.15 96.794% * 97.7905% (0.98 4.30 15.37) = 99.992% kept HG3 PRO 52 - HN THR 94 7.36 +/- 0.43 2.191% * 0.1910% (0.41 0.02 0.02) = 0.004% HB VAL 108 - HN THR 94 8.79 +/- 0.61 0.787% * 0.3191% (0.69 0.02 0.02) = 0.003% HB2 ARG+ 54 - HN THR 94 13.16 +/- 0.52 0.064% * 0.3550% (0.76 0.02 0.02) = 0.000% HG2 PRO 58 - HN THR 94 12.40 +/- 0.56 0.091% * 0.1910% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 14.48 +/- 0.54 0.037% * 0.2083% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 16.44 +/- 0.50 0.017% * 0.2083% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN THR 94 17.22 +/- 1.16 0.014% * 0.0919% (0.20 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 94 22.67 +/- 0.20 0.002% * 0.1744% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 24.04 +/- 1.34 0.002% * 0.2261% (0.49 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 32.51 +/- 2.95 0.000% * 0.2444% (0.53 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.897, support = 2.73, residual support = 15.4: O HB3 PRO 93 - HN THR 94 3.48 +/- 0.23 94.400% * 93.6228% (0.90 2.73 15.37) = 99.972% kept HB3 ASP- 44 - HN THR 94 6.04 +/- 0.42 3.825% * 0.3716% (0.49 0.02 0.02) = 0.016% QB ALA 84 - HN THR 94 7.35 +/- 0.34 1.213% * 0.6622% (0.87 0.02 0.02) = 0.009% HG3 LYS+ 106 - HN THR 94 11.36 +/- 1.14 0.101% * 0.6622% (0.87 0.02 0.02) = 0.001% HB2 LEU 63 - HN THR 94 10.68 +/- 0.43 0.123% * 0.2865% (0.38 0.02 0.02) = 0.000% HB3 LEU 73 - HN THR 94 11.71 +/- 0.44 0.069% * 0.4939% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HN THR 94 11.56 +/- 0.38 0.074% * 0.4322% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN THR 94 12.93 +/- 1.20 0.042% * 0.5834% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN THR 94 13.03 +/- 0.38 0.037% * 0.5834% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HN THR 94 11.20 +/- 0.70 0.093% * 0.2123% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 16.51 +/- 0.88 0.010% * 0.4322% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 20.39 +/- 0.69 0.003% * 0.5244% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 20.21 +/- 0.56 0.003% * 0.4939% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 94 17.55 +/- 0.73 0.006% * 0.1337% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 21.51 +/- 0.44 0.002% * 0.3716% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN THR 94 25.17 +/- 1.64 0.001% * 0.1337% (0.18 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 736 (1.21, 8.03, 115.19 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.51, residual support = 25.2: QG2 THR 94 - HN THR 94 3.82 +/- 0.08 97.241% * 94.3441% (0.34 3.51 25.25) = 99.964% kept HG12 ILE 89 - HN THR 94 7.17 +/- 0.40 2.330% * 1.2042% (0.76 0.02 5.50) = 0.031% HG3 LYS+ 111 - HN THR 94 10.12 +/- 0.47 0.292% * 1.3162% (0.84 0.02 0.02) = 0.004% HD2 LYS+ 112 - HN THR 94 13.40 +/- 0.99 0.061% * 1.1442% (0.73 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN THR 94 13.58 +/- 0.38 0.050% * 0.4864% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HN THR 94 17.46 +/- 0.56 0.011% * 1.2618% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HN THR 94 16.82 +/- 0.51 0.014% * 0.2431% (0.15 0.02 0.02) = 0.000% Distance limit 4.40 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 3.68 +/- 0.37 99.903% * 99.1801% (0.90 0.75 5.50) = 99.999% kept QG1 VAL 83 - HN THR 94 12.02 +/- 0.41 0.097% * 0.8199% (0.28 0.02 0.02) = 0.001% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.157, support = 3.65, residual support = 60.0: HG3 MET 92 - HN MET 92 3.47 +/- 0.34 96.953% * 45.6582% (0.14 3.74 61.78) = 97.062% kept QG GLN 90 - HN MET 92 6.64 +/- 0.58 2.992% * 44.7564% (0.87 0.57 0.02) = 2.936% kept HB2 ASP- 44 - HN MET 92 13.10 +/- 0.65 0.041% * 1.7666% (0.98 0.02 0.02) = 0.002% HB3 PHE 72 - HN MET 92 18.90 +/- 0.95 0.005% * 1.6637% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN MET 92 17.97 +/- 0.61 0.006% * 0.9482% (0.53 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 92 24.72 +/- 0.66 0.001% * 1.8023% (1.00 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 92 25.37 +/- 1.33 0.001% * 1.7393% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HN MET 92 24.75 +/- 0.95 0.001% * 0.3567% (0.20 0.02 0.02) = 0.000% QB MET 11 - HN MET 92 34.16 +/- 2.44 0.000% * 1.3087% (0.73 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 3.65, residual support = 61.8: O HB2 MET 92 - HN MET 92 3.13 +/- 0.41 98.665% * 97.5256% (1.00 3.65 61.78) = 99.998% kept HB3 GLN 90 - HN MET 92 6.86 +/- 0.72 1.093% * 0.0937% (0.18 0.02 0.02) = 0.001% HB ILE 56 - HN MET 92 9.81 +/- 0.38 0.125% * 0.3461% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HN MET 92 10.53 +/- 0.52 0.089% * 0.1191% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN MET 92 13.01 +/- 0.35 0.022% * 0.1334% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 17.95 +/- 0.40 0.003% * 0.5163% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 21.44 +/- 0.63 0.001% * 0.5061% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 30.83 +/- 0.68 0.000% * 0.4284% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN MET 92 24.22 +/- 0.41 0.001% * 0.0724% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 92 29.09 +/- 1.69 0.000% * 0.0937% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 92 38.38 +/- 2.75 0.000% * 0.1651% (0.31 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 740 (1.71, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 3.97, residual support = 61.8: O HB3 MET 92 - HN MET 92 3.94 +/- 0.18 92.996% * 95.6794% (0.57 3.97 61.78) = 99.983% kept HG3 PRO 93 - HN MET 92 6.37 +/- 0.43 5.373% * 0.1685% (0.20 0.02 1.64) = 0.010% QG1 ILE 56 - HN MET 92 9.77 +/- 0.28 0.409% * 0.6506% (0.76 0.02 0.02) = 0.003% HB ILE 89 - HN MET 92 8.31 +/- 0.32 1.081% * 0.2123% (0.25 0.02 0.02) = 0.003% QD LYS+ 106 - HN MET 92 14.01 +/- 0.96 0.055% * 0.7635% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN MET 92 13.16 +/- 0.61 0.070% * 0.3817% (0.45 0.02 0.02) = 0.000% HB2 LEU 73 - HN MET 92 17.85 +/- 0.86 0.011% * 0.6182% (0.73 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 23.10 +/- 0.34 0.002% * 0.7858% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 23.94 +/- 0.42 0.002% * 0.5507% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HN MET 92 25.86 +/- 0.64 0.001% * 0.1895% (0.22 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 741 (1.25, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.03, residual support = 8.96: QB ALA 91 - HN MET 92 3.07 +/- 0.28 99.642% * 96.1590% (1.00 3.03 8.96) = 99.998% kept QG2 ILE 56 - HN MET 92 8.10 +/- 0.27 0.332% * 0.4365% (0.69 0.02 0.02) = 0.002% HG2 LYS+ 74 - HN MET 92 13.13 +/- 0.76 0.019% * 0.4111% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN MET 92 17.08 +/- 0.67 0.004% * 0.1258% (0.20 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 22.57 +/- 0.38 0.001% * 0.6340% (1.00 0.02 0.02) = 0.000% QB ALA 34 - HN MET 92 20.15 +/- 0.34 0.001% * 0.3093% (0.49 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 22.78 +/- 0.47 0.001% * 0.5512% (0.87 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 23.06 +/- 0.58 0.001% * 0.3854% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 26.65 +/- 0.50 0.000% * 0.4365% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 31.67 +/- 0.91 0.000% * 0.5512% (0.87 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 742 (3.88, 7.72, 122.85 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 7.83: HA ILE 89 - HN ALA 91 3.45 +/- 0.41 99.642% * 96.1986% (0.61 2.49 7.83) = 100.000% kept HB THR 118 - HN ALA 91 16.25 +/- 0.89 0.014% * 1.2060% (0.95 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 91 13.42 +/- 0.70 0.034% * 0.2233% (0.18 0.02 0.02) = 0.000% HB3 SER 82 - HN TRP 27 9.87 +/- 0.88 0.251% * 0.0276% (0.02 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 15.26 +/- 0.40 0.017% * 0.0955% (0.07 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 15.01 +/- 0.51 0.018% * 0.0706% (0.06 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 15.85 +/- 0.45 0.013% * 0.0955% (0.07 0.02 0.02) = 0.000% QB SER 13 - HN TRP 27 18.15 +/- 2.31 0.009% * 0.0648% (0.05 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 24.60 +/- 0.52 0.001% * 0.5716% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 26.77 +/- 0.55 0.001% * 0.7733% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN ALA 91 29.23 +/- 1.65 0.000% * 0.5241% (0.41 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 23.34 +/- 0.28 0.001% * 0.1490% (0.12 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 743 (2.17, 7.72, 122.85 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 4.97, residual support = 32.3: HB2 GLN 90 - HN ALA 91 3.87 +/- 0.27 64.003% * 98.1093% (0.73 4.97 32.34) = 99.982% kept HG3 GLU- 29 - HN TRP 27 5.53 +/- 0.28 7.972% * 0.0603% (0.11 0.02 0.02) = 0.008% HB3 GLU- 29 - HN TRP 27 5.54 +/- 0.89 11.781% * 0.0354% (0.07 0.02 0.02) = 0.007% HB2 GLU- 25 - HN TRP 27 4.92 +/- 0.14 15.584% * 0.0133% (0.02 0.02 0.27) = 0.003% HB3 GLU- 79 - HN TRP 27 8.80 +/- 0.71 0.544% * 0.0133% (0.02 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 91 12.47 +/- 0.91 0.061% * 0.1076% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 22.61 +/- 0.83 0.002% * 0.4878% (0.90 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 16.68 +/- 1.35 0.011% * 0.0488% (0.09 0.02 0.02) = 0.000% QB GLU- 36 - HN TRP 27 13.75 +/- 0.29 0.033% * 0.0168% (0.03 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 22.82 +/- 1.02 0.002% * 0.2862% (0.53 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ALA 91 20.90 +/- 0.86 0.003% * 0.1076% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN TRP 27 19.57 +/- 0.35 0.004% * 0.0636% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 28.34 +/- 0.80 0.000% * 0.5145% (0.95 0.02 0.02) = 0.000% QB GLU- 36 - HN ALA 91 25.90 +/- 0.71 0.001% * 0.1356% (0.25 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 744 (1.86, 7.72, 122.85 ppm): 28 chemical-shift based assignments, quality = 0.991, support = 4.97, residual support = 32.3: HB3 GLN 90 - HN ALA 91 3.30 +/- 0.51 83.847% * 96.1756% (0.99 4.97 32.34) = 99.988% kept HB2 MET 92 - HN ALA 91 5.19 +/- 0.57 10.328% * 0.0603% (0.15 0.02 8.96) = 0.008% QB LYS+ 81 - HN ALA 91 8.44 +/- 0.89 0.488% * 0.3770% (0.97 0.02 0.02) = 0.002% HB3 GLN 30 - HN TRP 27 5.72 +/- 0.71 4.879% * 0.0120% (0.03 0.02 0.02) = 0.001% QB LYS+ 106 - HN ALA 91 10.88 +/- 0.68 0.080% * 0.3695% (0.95 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 91 12.14 +/- 0.68 0.043% * 0.2212% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN ALA 91 10.82 +/- 0.52 0.085% * 0.0974% (0.25 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 9.77 +/- 0.40 0.151% * 0.0483% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 16.52 +/- 0.53 0.006% * 0.3770% (0.97 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 16.38 +/- 0.78 0.006% * 0.3695% (0.95 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 11.65 +/- 0.47 0.049% * 0.0466% (0.12 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 16.73 +/- 0.87 0.006% * 0.3829% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 22.50 +/- 0.63 0.001% * 0.3906% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 16.68 +/- 1.62 0.008% * 0.0478% (0.12 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 16.43 +/- 0.55 0.006% * 0.0457% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 91 19.57 +/- 0.98 0.002% * 0.0974% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 18.13 +/- 0.62 0.004% * 0.0457% (0.12 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 19.85 +/- 0.39 0.002% * 0.0473% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 28.19 +/- 1.18 0.000% * 0.3606% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 91 25.07 +/- 1.08 0.001% * 0.0974% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 19.62 +/- 0.30 0.002% * 0.0198% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 28.56 +/- 1.05 0.000% * 0.1606% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 23.09 +/- 0.41 0.001% * 0.0446% (0.11 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 21.86 +/- 0.54 0.001% * 0.0273% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 24.78 +/- 0.83 0.001% * 0.0466% (0.12 0.02 0.02) = 0.000% HB2 MET 92 - HN TRP 27 20.78 +/- 0.66 0.002% * 0.0074% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HN TRP 27 24.09 +/- 0.49 0.001% * 0.0120% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HN TRP 27 28.30 +/- 0.85 0.000% * 0.0120% (0.03 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.04 A, kept. Peak 745 (1.26, 7.72, 122.85 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 3.08, residual support = 12.4: O QB ALA 91 - HN ALA 91 2.32 +/- 0.13 99.353% * 95.5709% (0.92 3.08 12.41) = 100.000% kept QG2 THR 23 - HN TRP 27 5.53 +/- 0.15 0.574% * 0.0342% (0.05 0.02 2.02) = 0.000% QG2 ILE 56 - HN ALA 91 9.64 +/- 0.42 0.020% * 0.6215% (0.92 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 9.86 +/- 0.28 0.018% * 0.0636% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 91 13.54 +/- 0.82 0.003% * 0.2527% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 10.96 +/- 0.30 0.010% * 0.0505% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 91 15.92 +/- 0.80 0.001% * 0.2768% (0.41 0.02 0.02) = 0.000% HG LEU 71 - HN TRP 27 11.12 +/- 0.43 0.009% * 0.0284% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN TRP 27 11.48 +/- 0.52 0.007% * 0.0312% (0.05 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 18.37 +/- 0.58 0.000% * 0.5145% (0.76 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 14.09 +/- 0.50 0.002% * 0.0768% (0.11 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 21.36 +/- 0.42 0.000% * 0.6215% (0.92 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 16.35 +/- 0.39 0.001% * 0.0768% (0.11 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 16.80 +/- 0.50 0.001% * 0.0768% (0.11 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 22.28 +/- 0.63 0.000% * 0.4084% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 91 21.90 +/- 0.77 0.000% * 0.2297% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 19.33 +/- 0.60 0.000% * 0.0830% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 91 24.40 +/- 0.74 0.000% * 0.2768% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 29.19 +/- 1.29 0.000% * 0.6718% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN TRP 27 19.54 +/- 0.75 0.000% * 0.0342% (0.05 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 748 (4.63, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 5.16, residual support = 158.7: O HA LYS+ 102 - HN LYS+ 102 2.93 +/- 0.00 99.993% * 96.9742% (0.18 5.16 158.72) = 100.000% kept HA LEU 71 - HN LYS+ 102 15.06 +/- 1.07 0.006% * 0.8829% (0.41 0.02 0.02) = 0.000% HA ALA 20 - HN LYS+ 102 20.96 +/- 1.34 0.001% * 2.1429% (1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 749 (4.15, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 3.13, residual support = 12.5: O HA1 GLY 101 - HN LYS+ 102 3.30 +/- 0.13 99.871% * 96.2303% (0.61 3.13 12.54) = 99.999% kept HA ALA 34 - HN LYS+ 102 11.00 +/- 1.37 0.091% * 0.4163% (0.41 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 102 13.49 +/- 1.37 0.024% * 0.2525% (0.25 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 19.35 +/- 1.40 0.003% * 1.0036% (0.99 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 19.29 +/- 0.48 0.003% * 0.7738% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 102 18.12 +/- 0.34 0.004% * 0.2815% (0.28 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 102 20.72 +/- 1.26 0.002% * 0.3125% (0.31 0.02 0.02) = 0.000% HA GLU- 25 - HN LYS+ 102 18.97 +/- 1.40 0.003% * 0.1562% (0.15 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 102 24.26 +/- 0.60 0.001% * 0.5733% (0.57 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 750 (3.54, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 3.13, residual support = 12.5: O HA2 GLY 101 - HN LYS+ 102 3.10 +/- 0.55 99.992% * 97.9833% (0.28 3.13 12.54) = 100.000% kept HB2 TRP 27 - HN LYS+ 102 16.90 +/- 1.30 0.007% * 1.0083% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HN LYS+ 102 23.20 +/- 0.32 0.001% * 1.0083% (0.45 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.787, support = 0.02, residual support = 0.02: QB GLU- 114 - HN LYS+ 102 16.40 +/- 0.33 25.632% * 12.0512% (0.84 0.02 0.02) = 30.625% kept HB ILE 19 - HN LYS+ 102 17.93 +/- 1.27 15.190% * 11.0262% (0.76 0.02 0.02) = 16.605% kept QB GLU- 15 - HN LYS+ 102 19.73 +/- 1.43 8.933% * 13.6482% (0.95 0.02 0.02) = 12.087% kept HG2 PRO 68 - HN LYS+ 102 19.91 +/- 1.91 9.362% * 9.9106% (0.69 0.02 0.02) = 9.199% kept HB3 GLU- 25 - HN LYS+ 102 21.32 +/- 1.40 5.328% * 14.4279% (1.00 0.02 0.02) = 7.620% kept HG3 GLN 30 - HN LYS+ 102 17.14 +/- 1.46 20.561% * 3.5976% (0.25 0.02 0.02) = 7.334% kept HB3 PRO 68 - HN LYS+ 102 20.32 +/- 1.05 7.051% * 8.7509% (0.61 0.02 0.02) = 6.117% kept HB2 LYS+ 111 - HN LYS+ 102 21.77 +/- 0.50 4.756% * 12.9393% (0.90 0.02 0.02) = 6.102% kept HB2 GLN 17 - HN LYS+ 102 23.13 +/- 1.01 3.187% * 13.6482% (0.95 0.02 0.02) = 4.312% kept Distance limit 4.47 A violated in 20 structures by 8.53 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.65, residual support = 158.7: O QB LYS+ 102 - HN LYS+ 102 2.58 +/- 0.10 99.160% * 97.6558% (0.98 4.65 158.72) = 99.998% kept HG12 ILE 103 - HN LYS+ 102 6.05 +/- 0.44 0.660% * 0.1919% (0.45 0.02 22.55) = 0.001% HB VAL 41 - HN LYS+ 102 8.27 +/- 1.48 0.172% * 0.2596% (0.61 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 102 13.51 +/- 1.22 0.006% * 0.3839% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 16.93 +/- 0.52 0.001% * 0.3428% (0.80 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 20.21 +/- 0.51 0.000% * 0.3951% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 22.75 +/- 0.38 0.000% * 0.4196% (0.98 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 102 20.10 +/- 0.69 0.000% * 0.0953% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 102 23.63 +/- 1.12 0.000% * 0.1607% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 102 27.20 +/- 0.26 0.000% * 0.0953% (0.22 0.02 0.02) = 0.000% Distance limit 3.12 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 = 3.92, residual support = 122.6: HG2 LYS+ 102 - HN LYS+ 102 3.58 +/- 0.30 64.014% * 60.5237% (0.28 4.40 158.72) = 77.047% kept QB LEU 98 - HN LYS+ 102 4.15 +/- 0.81 35.907% * 32.1429% (0.28 2.34 1.32) = 22.952% kept HD3 LYS+ 121 - HN LYS+ 102 13.14 +/- 1.20 0.031% * 0.5605% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 102 15.29 +/- 1.37 0.012% * 0.7566% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 102 13.98 +/- 1.42 0.019% * 0.3716% (0.38 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 102 19.53 +/- 1.58 0.003% * 0.9878% (1.00 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 102 19.73 +/- 1.17 0.002% * 0.9812% (0.99 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 102 19.95 +/- 0.41 0.002% * 0.9878% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 102 19.20 +/- 1.36 0.003% * 0.7189% (0.73 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 102 19.76 +/- 0.54 0.002% * 0.8878% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 102 18.73 +/- 0.48 0.003% * 0.5605% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 102 20.95 +/- 1.08 0.002% * 0.5209% (0.53 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.675, support = 0.964, residual support = 0.644: QD2 LEU 104 - HN LYS+ 102 3.58 +/- 0.40 74.498% * 27.5163% (0.95 0.20 0.29) = 64.908% kept QD1 LEU 98 - HN LYS+ 102 5.08 +/- 1.05 17.703% * 62.1457% (0.18 2.40 1.32) = 34.836% kept QG1 VAL 41 - HN LYS+ 102 5.89 +/- 0.97 7.421% * 1.0085% (0.34 0.02 0.02) = 0.237% QG1 VAL 43 - HN LYS+ 102 9.45 +/- 0.97 0.357% * 1.5555% (0.53 0.02 0.02) = 0.018% QD1 ILE 19 - HN LYS+ 102 16.70 +/- 1.15 0.009% * 2.9500% (1.00 0.02 0.02) = 0.001% QG2 VAL 18 - HN LYS+ 102 17.04 +/- 0.82 0.008% * 2.2595% (0.76 0.02 0.02) = 0.001% QG2 THR 46 - HN LYS+ 102 19.44 +/- 0.92 0.004% * 2.5646% (0.87 0.02 0.02) = 0.000% Distance limit 4.25 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 = 6.36, residual support = 40.0: O HA ILE 89 - HN GLN 90 2.73 +/- 0.33 99.973% * 98.6756% (0.61 6.36 39.96) = 100.000% kept HB3 SER 82 - HN GLN 90 11.80 +/- 0.78 0.023% * 0.0897% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN GLN 90 15.92 +/- 0.61 0.003% * 0.4843% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 22.46 +/- 0.73 0.000% * 0.2295% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 24.55 +/- 0.82 0.000% * 0.3105% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN GLN 90 27.26 +/- 2.08 0.000% * 0.2105% (0.41 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.03 A, kept. Peak 756 (2.26, 8.62, 127.39 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.68, residual support = 89.8: QG GLN 90 - HN GLN 90 2.71 +/- 0.36 99.830% * 97.8109% (0.90 5.68 89.78) = 100.000% kept HG3 MET 92 - HN GLN 90 8.52 +/- 0.72 0.137% * 0.2328% (0.61 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLN 90 11.54 +/- 0.80 0.025% * 0.2787% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 16.61 +/- 1.02 0.003% * 0.3206% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 18.29 +/- 0.69 0.001% * 0.3804% (0.99 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 20.22 +/- 1.49 0.001% * 0.2787% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLN 90 16.26 +/- 0.63 0.003% * 0.0957% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 23.44 +/- 1.92 0.000% * 0.2933% (0.76 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 22.34 +/- 1.53 0.000% * 0.2328% (0.61 0.02 0.02) = 0.000% QB MET 11 - HN GLN 90 31.72 +/- 3.00 0.000% * 0.0760% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 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 3.67 +/- 0.19 94.425% * 96.8630% (0.92 5.59 89.78) = 99.987% kept QB LYS+ 81 - HN GLN 90 7.60 +/- 0.86 1.565% * 0.3624% (0.97 0.02 0.02) = 0.006% HB2 MET 92 - HN GLN 90 6.79 +/- 0.83 3.651% * 0.1409% (0.38 0.02 0.02) = 0.006% QB LYS+ 106 - HN GLN 90 10.24 +/- 0.64 0.217% * 0.3681% (0.98 0.02 0.02) = 0.001% HB ILE 56 - HN GLN 90 12.18 +/- 0.42 0.075% * 0.3257% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 15.26 +/- 0.71 0.019% * 0.2579% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 15.73 +/- 0.63 0.016% * 0.2870% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 16.64 +/- 0.60 0.012% * 0.2727% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 17.14 +/- 1.46 0.011% * 0.1976% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 20.37 +/- 0.98 0.004% * 0.3257% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 90 19.61 +/- 0.40 0.004% * 0.0836% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 26.59 +/- 1.06 0.001% * 0.2727% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 26.52 +/- 1.20 0.001% * 0.2429% (0.65 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.15 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 7.2, residual support = 40.0: QG2 ILE 89 - HN GLN 90 1.85 +/- 0.31 100.000% *100.0000% (0.65 7.20 39.96) = 100.000% kept Distance limit 3.88 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 = 5.8, residual support = 40.0: QD1 ILE 89 - HN GLN 90 4.13 +/- 0.22 95.248% * 99.5396% (0.49 5.80 39.96) = 99.991% kept QG2 VAL 83 - HN GLN 90 7.65 +/- 0.71 2.606% * 0.1758% (0.25 0.02 0.02) = 0.005% QG2 VAL 75 - HN GLN 90 8.02 +/- 1.03 2.067% * 0.1758% (0.25 0.02 0.02) = 0.004% QG2 VAL 42 - HN GLN 90 13.54 +/- 0.71 0.080% * 0.1088% (0.15 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 4.12, residual support = 6.99: O HA ALA 88 - HN ILE 89 3.21 +/- 0.12 96.232% * 97.1646% (0.99 4.12 6.99) = 99.995% kept QB SER 85 - HN ILE 89 5.56 +/- 0.20 3.654% * 0.1059% (0.22 0.02 0.02) = 0.004% HB2 SER 82 - HN ILE 89 10.53 +/- 0.19 0.079% * 0.3078% (0.65 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 14.26 +/- 1.12 0.014% * 0.4592% (0.97 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 15.00 +/- 0.38 0.009% * 0.4127% (0.87 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 19.35 +/- 0.45 0.002% * 0.4664% (0.98 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 18.70 +/- 0.29 0.003% * 0.2694% (0.57 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 18.59 +/- 0.38 0.003% * 0.2503% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 89 22.26 +/- 0.29 0.001% * 0.1786% (0.38 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 89 20.57 +/- 0.38 0.001% * 0.0734% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN ILE 89 20.83 +/- 0.32 0.001% * 0.0734% (0.15 0.02 0.02) = 0.000% HA LYS+ 65 - HN ILE 89 23.69 +/- 0.36 0.001% * 0.1323% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HN ILE 89 26.34 +/- 0.42 0.000% * 0.1059% (0.22 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 762 (3.89, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.99, residual support = 214.8: O HA ILE 89 - HN ILE 89 2.87 +/- 0.04 99.992% * 98.3533% (0.34 5.99 214.78) = 100.000% kept HB THR 118 - HN ILE 89 16.24 +/- 0.37 0.003% * 0.6991% (0.73 0.02 0.02) = 0.000% HA PHE 60 - HN ILE 89 15.92 +/- 0.31 0.003% * 0.2143% (0.22 0.02 0.02) = 0.000% HB THR 39 - HN ILE 89 20.92 +/- 0.35 0.001% * 0.2143% (0.22 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 89 22.75 +/- 0.42 0.000% * 0.3284% (0.34 0.02 0.02) = 0.000% QB SER 13 - HN ILE 89 27.48 +/- 2.14 0.000% * 0.1905% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 763 (1.75, 7.91, 118.70 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 5.56, residual support = 214.8: O HB ILE 89 - HN ILE 89 2.68 +/- 0.07 99.859% * 98.9008% (0.45 5.56 214.78) = 99.999% kept HB VAL 43 - HN ILE 89 8.85 +/- 0.40 0.082% * 0.4174% (0.53 0.02 0.02) = 0.000% QD LYS+ 81 - HN ILE 89 9.50 +/- 0.62 0.059% * 0.3557% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ILE 89 18.60 +/- 0.44 0.001% * 0.3261% (0.41 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.75, residual support = 214.8: HG12 ILE 89 - HN ILE 89 1.90 +/- 0.05 99.930% * 97.9102% (0.76 5.75 214.78) = 100.000% kept QB ALA 91 - HN ILE 89 6.67 +/- 0.87 0.069% * 0.1376% (0.31 0.02 7.83) = 0.000% HG2 LYS+ 74 - HN ILE 89 13.47 +/- 0.58 0.001% * 0.3868% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 14.68 +/- 0.81 0.000% * 0.3063% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 19.00 +/- 0.60 0.000% * 0.4000% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 20.44 +/- 0.41 0.000% * 0.3725% (0.84 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 20.25 +/- 0.40 0.000% * 0.2885% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 89 18.58 +/- 0.32 0.000% * 0.1376% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 89 24.63 +/- 1.09 0.000% * 0.0604% (0.14 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.63, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.33, residual support = 214.8: QG2 ILE 89 - HN ILE 89 3.73 +/- 0.02 98.818% * 99.7855% (1.00 6.33 214.78) = 99.998% kept QG1 VAL 83 - HN ILE 89 7.83 +/- 0.13 1.165% * 0.1659% (0.53 0.02 0.02) = 0.002% QD1 LEU 104 - HN ILE 89 16.03 +/- 0.87 0.017% * 0.0486% (0.15 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 766 (-0.07, 7.91, 118.70 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 5.51, residual support = 214.8: HG13 ILE 89 - HN ILE 89 2.82 +/- 0.33 100.000% *100.0000% (0.90 5.51 214.78) = 100.000% kept Distance limit 3.80 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 = 11.2: O HA ALA 88 - HN ALA 88 2.23 +/- 0.01 99.986% * 91.6032% (0.84 1.63 11.23) = 100.000% kept HB2 SER 82 - HN ALA 88 10.12 +/- 0.13 0.011% * 1.2050% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 16.39 +/- 1.08 0.001% * 1.3170% (0.98 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 17.41 +/- 0.38 0.000% * 0.8149% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 18.55 +/- 0.34 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 19.12 +/- 0.44 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 20.43 +/- 0.29 0.000% * 1.1223% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 22.44 +/- 0.31 0.000% * 0.8692% (0.65 0.02 0.02) = 0.000% HA VAL 70 - HN ALA 88 21.89 +/- 0.37 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 88 22.40 +/- 0.48 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% Distance limit 2.95 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 = 1.88, residual support = 11.2: O QB ALA 88 - HN ALA 88 2.93 +/- 0.06 94.831% * 91.3813% (0.73 1.88 11.23) = 99.986% kept QB ALA 84 - HN ALA 88 4.84 +/- 0.17 4.810% * 0.2065% (0.15 0.02 0.02) = 0.011% QG2 THR 77 - HN ALA 88 8.10 +/- 0.72 0.252% * 0.4565% (0.34 0.02 0.02) = 0.001% HB3 LEU 80 - HN ALA 88 9.92 +/- 0.87 0.072% * 0.9192% (0.69 0.02 0.02) = 0.001% HB2 LEU 31 - HN ALA 88 15.16 +/- 0.34 0.005% * 1.1178% (0.84 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 88 12.51 +/- 0.95 0.018% * 0.2979% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 15.60 +/- 0.80 0.004% * 1.2002% (0.90 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 14.77 +/- 0.29 0.006% * 0.6000% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 20.26 +/- 0.40 0.001% * 1.3382% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 19.26 +/- 0.42 0.001% * 0.7576% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 23.70 +/- 0.91 0.000% * 1.3117% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 88 25.12 +/- 0.59 0.000% * 0.4130% (0.31 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 770 (3.42, 7.69, 117.92 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.84, residual support = 65.7: O HB2 TRP 87 - HN TRP 87 3.60 +/- 0.02 99.967% * 99.1873% (0.73 3.84 65.66) = 100.000% kept HB THR 46 - HN TRP 87 14.41 +/- 0.39 0.025% * 0.2427% (0.34 0.02 0.02) = 0.000% HB2 PHE 60 - HN TRP 87 18.09 +/- 0.35 0.006% * 0.4603% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HN TRP 87 22.18 +/- 0.79 0.002% * 0.1098% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 771 (2.93, 7.69, 117.92 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.81, residual support = 22.3: HB2 ASP- 86 - HN TRP 87 3.24 +/- 0.06 99.927% * 97.3996% (0.80 3.81 22.33) = 100.000% kept HB2 ASN 28 - HN TRP 87 13.36 +/- 0.44 0.021% * 0.6383% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN TRP 87 13.78 +/- 0.48 0.017% * 0.3358% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HN TRP 87 12.72 +/- 0.37 0.028% * 0.0985% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 18.92 +/- 1.10 0.003% * 0.6256% (0.98 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 17.31 +/- 0.71 0.004% * 0.2862% (0.45 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 23.60 +/- 0.70 0.001% * 0.6160% (0.97 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.50, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.37, residual support = 65.7: O HB3 TRP 87 - HN TRP 87 2.39 +/- 0.03 99.998% * 99.1360% (1.00 3.37 65.66) = 100.000% kept HG2 GLU- 25 - HN TRP 87 15.13 +/- 0.45 0.002% * 0.2867% (0.49 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 24.36 +/- 0.54 0.000% * 0.5773% (0.98 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 773 (1.30, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.14, residual support = 4.97: QB ALA 88 - HN TRP 87 4.41 +/- 0.03 96.423% * 96.5282% (0.53 2.14 4.97) = 99.943% kept QG2 THR 77 - HN TRP 87 7.95 +/- 0.68 3.321% * 1.5395% (0.90 0.02 0.02) = 0.055% QG2 THR 23 - HN TRP 87 13.16 +/- 0.32 0.139% * 0.9031% (0.53 0.02 0.02) = 0.001% QB ALA 34 - HN TRP 87 14.00 +/- 0.42 0.097% * 0.3822% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN TRP 87 19.30 +/- 0.44 0.014% * 0.2649% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN TRP 87 22.34 +/- 0.90 0.006% * 0.3822% (0.22 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 774 (0.08, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.884, support = 1.43, residual support = 16.7: QG2 VAL 83 - HN TRP 87 4.20 +/- 0.06 75.987% * 31.4032% (0.97 0.84 19.07) = 59.743% kept QD1 ILE 89 - HN TRP 87 5.13 +/- 0.24 23.668% * 67.9265% (0.76 2.30 13.18) = 40.251% kept QD2 LEU 31 - HN TRP 87 10.42 +/- 0.58 0.345% * 0.6703% (0.87 0.02 2.22) = 0.006% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 775 (0.10, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.02, residual support = 19.1: QG2 VAL 83 - HE1 TRP 87 2.12 +/- 0.30 99.854% * 96.9289% (0.45 1.02 19.07) = 99.995% kept QD1 ILE 89 - HE1 TRP 87 6.64 +/- 0.28 0.146% * 3.0711% (0.73 0.02 13.18) = 0.005% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 776 (3.97, 8.31, 124.24 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.33, residual support = 13.4: QB SER 85 - HN ASP- 86 2.88 +/- 0.05 97.405% * 96.0038% (0.76 3.33 13.43) = 99.989% kept HA ALA 88 - HN ASP- 86 5.55 +/- 0.04 1.905% * 0.5179% (0.69 0.02 0.02) = 0.011% HB2 SER 82 - HN ASP- 86 6.68 +/- 0.14 0.634% * 0.1163% (0.15 0.02 0.02) = 0.001% HB THR 94 - HN ASP- 86 10.55 +/- 0.33 0.042% * 0.1163% (0.15 0.02 0.02) = 0.000% QB SER 48 - HN ASP- 86 14.21 +/- 0.84 0.007% * 0.1679% (0.22 0.02 0.02) = 0.000% HA GLN 32 - HN ASP- 86 17.45 +/- 0.53 0.002% * 0.5475% (0.73 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 16.29 +/- 0.85 0.003% * 0.3380% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 18.80 +/- 0.28 0.001% * 0.6762% (0.90 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 26.21 +/- 0.54 0.000% * 0.6298% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 27.75 +/- 0.66 0.000% * 0.5762% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ASP- 86 27.46 +/- 0.50 0.000% * 0.3100% (0.41 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 777 (3.82, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 2.25, residual support = 10.8: HA VAL 83 - HN ASP- 86 3.13 +/- 0.08 99.991% * 95.3192% (0.61 2.25 10.83) = 100.000% kept HA GLN 30 - HN ASP- 86 17.34 +/- 0.35 0.004% * 0.8473% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN ASP- 86 19.81 +/- 0.45 0.002% * 1.3481% (0.97 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 19.65 +/- 0.72 0.002% * 0.7909% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 19.51 +/- 0.40 0.002% * 0.7350% (0.53 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 23.90 +/- 0.41 0.001% * 0.9596% (0.69 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.93, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.87, residual support = 41.0: O HB2 ASP- 86 - HN ASP- 86 2.39 +/- 0.21 99.990% * 98.4819% (0.98 4.87 40.96) = 100.000% kept HB2 ASN 28 - HN ASP- 86 12.75 +/- 0.44 0.005% * 0.3698% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASP- 86 13.40 +/- 0.44 0.004% * 0.1146% (0.28 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 17.75 +/- 0.77 0.001% * 0.2994% (0.73 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 19.27 +/- 1.23 0.000% * 0.3302% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 24.95 +/- 0.79 0.000% * 0.4042% (0.98 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 779 (2.46, 8.31, 124.24 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.56, residual support = 41.0: O HB3 ASP- 86 - HN ASP- 86 2.80 +/- 0.48 99.955% * 96.0954% (0.41 3.56 40.96) = 99.999% kept HG3 MET 96 - HN ASP- 86 11.19 +/- 0.58 0.042% * 1.3022% (0.99 0.02 0.02) = 0.001% HG2 GLU- 29 - HN ASP- 86 17.16 +/- 0.46 0.003% * 0.3653% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 86 22.96 +/- 0.67 0.001% * 1.1397% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN ASP- 86 24.68 +/- 0.65 0.000% * 1.0974% (0.84 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 780 (3.97, 8.05, 111.48 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.15, residual support = 16.1: O QB SER 85 - HN SER 85 2.15 +/- 0.06 99.477% * 95.7840% (0.76 3.15 16.06) = 99.998% kept HA ALA 88 - HN SER 85 5.86 +/- 0.10 0.250% * 0.5464% (0.69 0.02 0.02) = 0.001% HB2 SER 82 - HN SER 85 5.82 +/- 0.05 0.258% * 0.1227% (0.15 0.02 1.82) = 0.000% HB THR 94 - HN SER 85 10.02 +/- 0.34 0.010% * 0.1227% (0.15 0.02 0.02) = 0.000% QB SER 48 - HN SER 85 12.04 +/- 0.92 0.004% * 0.1771% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 14.03 +/- 0.94 0.001% * 0.3566% (0.45 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 16.97 +/- 0.30 0.000% * 0.7134% (0.90 0.02 0.02) = 0.000% HA GLN 32 - HN SER 85 19.07 +/- 0.56 0.000% * 0.5776% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 26.12 +/- 0.49 0.000% * 0.6644% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 27.73 +/- 0.57 0.000% * 0.6079% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN SER 85 27.94 +/- 0.42 0.000% * 0.3270% (0.41 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 781 (3.70, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.27, residual support = 17.3: O HA ALA 84 - HN SER 85 3.61 +/- 0.00 99.800% * 96.1667% (0.49 3.27 17.34) = 99.999% kept HA VAL 75 - HN SER 85 10.53 +/- 0.40 0.169% * 0.6361% (0.53 0.02 0.02) = 0.001% HA2 GLY 109 - HN SER 85 14.96 +/- 0.59 0.021% * 0.3732% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN SER 85 18.72 +/- 0.53 0.005% * 0.8305% (0.69 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 22.32 +/- 0.45 0.002% * 0.7333% (0.61 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 23.61 +/- 0.39 0.001% * 0.9240% (0.76 0.02 0.02) = 0.000% HD3 PRO 58 - HN SER 85 22.03 +/- 0.41 0.002% * 0.3362% (0.28 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.36, 8.05, 111.48 ppm): 16 chemical-shift based assignments, quality = 0.998, support = 3.27, residual support = 17.3: QB ALA 84 - HN SER 85 2.62 +/- 0.05 99.574% * 95.1951% (1.00 3.27 17.34) = 99.999% kept HB3 LEU 80 - HN SER 85 6.73 +/- 0.65 0.404% * 0.3072% (0.53 0.02 0.02) = 0.001% HG LEU 98 - HN SER 85 14.83 +/- 0.80 0.003% * 0.5635% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 85 14.93 +/- 0.34 0.003% * 0.5839% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN SER 85 15.53 +/- 0.42 0.002% * 0.4462% (0.76 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 85 13.93 +/- 0.64 0.005% * 0.2191% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 15.77 +/- 1.11 0.002% * 0.3541% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HN SER 85 15.02 +/- 0.50 0.003% * 0.2191% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN SER 85 18.02 +/- 0.39 0.001% * 0.1802% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 20.53 +/- 0.55 0.000% * 0.3777% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN SER 85 18.55 +/- 0.75 0.001% * 0.1802% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 20.34 +/- 1.06 0.000% * 0.2400% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 23.90 +/- 0.47 0.000% * 0.2842% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 85 22.09 +/- 1.28 0.000% * 0.1456% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 27.36 +/- 0.60 0.000% * 0.5236% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 85 25.72 +/- 0.88 0.000% * 0.1802% (0.31 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.70, 7.58, 119.96 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 4.06, residual support = 17.2: O HA ALA 84 - HN ALA 84 2.74 +/- 0.01 99.811% * 96.8943% (0.49 4.06 17.25) = 99.999% kept HA VAL 75 - HN ALA 84 7.93 +/- 0.44 0.183% * 0.5154% (0.53 0.02 0.02) = 0.001% HA2 GLY 109 - HN ALA 84 15.33 +/- 0.66 0.003% * 0.3023% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 84 18.17 +/- 0.57 0.001% * 0.6729% (0.69 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 22.50 +/- 0.44 0.000% * 0.7486% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 21.70 +/- 0.46 0.000% * 0.5941% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN ALA 84 20.82 +/- 0.52 0.001% * 0.2724% (0.28 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 784 (1.66, 7.58, 119.96 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.26, residual support = 42.1: HB VAL 83 - HN ALA 84 2.67 +/- 0.11 99.977% * 97.8225% (0.99 5.26 42.10) = 100.000% kept HD2 LYS+ 74 - HN ALA 84 13.25 +/- 1.03 0.009% * 0.1542% (0.41 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 15.29 +/- 0.52 0.003% * 0.1973% (0.53 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 84 17.03 +/- 1.33 0.002% * 0.2723% (0.73 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 84 13.68 +/- 0.74 0.006% * 0.0657% (0.18 0.02 0.02) = 0.000% QB ALA 57 - HN ALA 84 16.71 +/- 0.49 0.002% * 0.0657% (0.18 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 22.51 +/- 0.90 0.000% * 0.3717% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 22.69 +/- 0.85 0.000% * 0.3619% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 22.60 +/- 0.66 0.000% * 0.3548% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 84 21.58 +/- 0.55 0.000% * 0.0935% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 84 21.13 +/- 0.58 0.000% * 0.0579% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 28.29 +/- 0.69 0.000% * 0.1825% (0.49 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 3.91, residual support = 17.2: O QB ALA 84 - HN ALA 84 1.97 +/- 0.05 97.870% * 95.2883% (0.87 3.91 17.25) = 99.996% kept HB3 LEU 80 - HN ALA 84 4.05 +/- 0.68 2.122% * 0.1563% (0.28 0.02 0.02) = 0.004% HB3 LEU 73 - HN ALA 84 11.32 +/- 0.62 0.003% * 0.3636% (0.65 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 84 13.67 +/- 0.83 0.001% * 0.4295% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 14.14 +/- 0.47 0.001% * 0.5041% (0.90 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 13.81 +/- 0.53 0.001% * 0.2736% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 15.55 +/- 1.25 0.000% * 0.4876% (0.87 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 84 13.09 +/- 0.59 0.001% * 0.0984% (0.18 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 16.11 +/- 0.45 0.000% * 0.3182% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 20.04 +/- 1.02 0.000% * 0.3861% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 19.79 +/- 1.37 0.000% * 0.2736% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 84 18.82 +/- 0.63 0.000% * 0.2110% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 23.69 +/- 0.52 0.000% * 0.4295% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 23.54 +/- 0.92 0.000% * 0.3182% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 26.28 +/- 0.66 0.000% * 0.3636% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 84 25.17 +/- 2.26 0.000% * 0.0984% (0.18 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.675, support = 5.76, residual support = 41.4: QG1 VAL 83 - HN ALA 84 4.01 +/- 0.09 75.608% * 93.3461% (0.69 5.86 42.10) = 98.261% kept QD2 LEU 80 - HN ALA 84 5.04 +/- 0.64 23.995% * 5.2009% (0.95 0.24 0.02) = 1.737% QD1 LEU 73 - HN ALA 84 9.90 +/- 0.45 0.346% * 0.2812% (0.61 0.02 0.02) = 0.001% QD1 LEU 63 - HN ALA 84 14.54 +/- 0.33 0.033% * 0.2812% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 84 17.93 +/- 0.87 0.010% * 0.4626% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 84 18.37 +/- 0.44 0.008% * 0.4280% (0.92 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.05 A, kept. Peak 787 (0.07, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.4, residual support = 42.1: QG2 VAL 83 - HN ALA 84 3.13 +/- 0.25 97.826% * 99.3073% (0.76 6.41 42.10) = 99.996% kept QD1 ILE 89 - HN ALA 84 6.49 +/- 0.29 1.341% * 0.1975% (0.49 0.02 11.87) = 0.003% QG2 VAL 43 - HN ALA 84 7.14 +/- 0.46 0.736% * 0.0903% (0.22 0.02 0.02) = 0.001% QD2 LEU 31 - HN ALA 84 10.16 +/- 0.69 0.097% * 0.4049% (1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 788 (4.00, 6.59, 123.60 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.1, residual support = 21.0: HB2 SER 82 - HN VAL 83 3.37 +/- 0.06 99.750% * 97.0108% (0.75 4.10 20.96) = 99.999% kept HA ALA 88 - HN VAL 83 9.57 +/- 0.11 0.192% * 0.2680% (0.43 0.02 0.02) = 0.001% HA GLU- 29 - HN VAL 83 13.90 +/- 0.54 0.021% * 0.4639% (0.74 0.02 0.02) = 0.000% HA SER 48 - HN VAL 83 14.37 +/- 0.83 0.018% * 0.3790% (0.60 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 16.53 +/- 0.66 0.007% * 0.2490% (0.40 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 18.38 +/- 0.52 0.004% * 0.4691% (0.75 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 19.65 +/- 0.54 0.003% * 0.4245% (0.68 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 83 18.51 +/- 0.53 0.004% * 0.1615% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 21.74 +/- 0.58 0.001% * 0.2871% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 26.58 +/- 0.49 0.000% * 0.2871% (0.46 0.02 0.02) = 0.000% Distance limit 4.28 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 = 4.73, residual support = 87.3: O HA VAL 83 - HN VAL 83 2.85 +/- 0.01 99.992% * 97.7194% (0.46 4.73 87.33) = 100.000% kept HA GLN 30 - HN VAL 83 15.19 +/- 0.48 0.004% * 0.4128% (0.46 0.02 0.02) = 0.000% HB2 CYS 53 - HN VAL 83 19.10 +/- 0.66 0.001% * 0.6568% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 19.37 +/- 0.68 0.001% * 0.3581% (0.40 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 20.72 +/- 0.77 0.001% * 0.3853% (0.43 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 23.79 +/- 0.59 0.000% * 0.4675% (0.52 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.66, 6.59, 123.60 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 4.81, residual support = 87.3: O HB VAL 83 - HN VAL 83 2.22 +/- 0.09 99.996% * 97.6203% (0.75 4.81 87.33) = 100.000% kept HD2 LYS+ 74 - HN VAL 83 14.70 +/- 1.00 0.001% * 0.1685% (0.31 0.02 0.02) = 0.000% QD LYS+ 102 - HN VAL 83 17.66 +/- 1.39 0.000% * 0.2976% (0.55 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 17.67 +/- 0.57 0.000% * 0.2156% (0.40 0.02 0.02) = 0.000% HB3 MET 92 - HN VAL 83 16.14 +/- 0.81 0.001% * 0.0718% (0.13 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 22.59 +/- 0.92 0.000% * 0.4062% (0.75 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 23.97 +/- 0.97 0.000% * 0.3955% (0.73 0.02 0.02) = 0.000% QB ALA 57 - HN VAL 83 18.41 +/- 0.56 0.000% * 0.0718% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 24.57 +/- 0.71 0.000% * 0.3877% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 83 24.08 +/- 0.56 0.000% * 0.1022% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 83 23.61 +/- 0.59 0.000% * 0.0632% (0.12 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 30.21 +/- 0.70 0.000% * 0.1995% (0.37 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 791 (1.39, 6.59, 123.60 ppm): 13 chemical-shift based assignments, quality = 0.187, support = 0.0198, residual support = 0.0198: HB2 LEU 80 - HN VAL 83 3.57 +/- 0.52 99.707% * 2.8578% (0.19 0.02 0.02) = 99.182% kept HB3 LEU 73 - HN VAL 83 11.98 +/- 0.65 0.130% * 9.9416% (0.65 0.02 0.02) = 0.450% QB LEU 98 - HN VAL 83 13.75 +/- 0.59 0.047% * 7.8727% (0.52 0.02 0.02) = 0.130% HB3 LYS+ 74 - HN VAL 83 13.41 +/- 0.54 0.060% * 4.7118% (0.31 0.02 0.02) = 0.098% HB VAL 42 - HN VAL 83 17.50 +/- 0.52 0.012% * 10.5799% (0.70 0.02 0.02) = 0.043% HG3 LYS+ 106 - HN VAL 83 17.36 +/- 1.22 0.012% * 7.4142% (0.49 0.02 0.02) = 0.031% HG3 LYS+ 33 - HN VAL 83 19.57 +/- 1.49 0.008% * 11.0607% (0.73 0.02 0.02) = 0.030% HG3 LYS+ 102 - HN VAL 83 20.72 +/- 1.19 0.004% * 9.5730% (0.63 0.02 0.02) = 0.012% HB3 PRO 93 - HN VAL 83 16.55 +/- 0.52 0.016% * 1.7684% (0.12 0.02 0.02) = 0.010% QB ALA 12 - HN VAL 83 24.98 +/- 2.41 0.002% * 10.5799% (0.70 0.02 0.02) = 0.006% HG3 LYS+ 65 - HN VAL 83 24.99 +/- 1.01 0.001% * 10.5799% (0.70 0.02 0.02) = 0.005% HB2 LYS+ 112 - HN VAL 83 26.18 +/- 0.52 0.001% * 8.7588% (0.58 0.02 0.02) = 0.003% HD3 LYS+ 121 - HN VAL 83 24.68 +/- 0.91 0.001% * 4.3014% (0.28 0.02 0.02) = 0.002% Distance limit 3.82 A violated in 3 structures by 0.13 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 = 0.733, support = 5.26, residual support = 85.5: QG1 VAL 83 - HN VAL 83 2.48 +/- 0.19 84.645% * 89.1523% (0.75 5.37 87.33) = 97.956% kept QD2 LEU 80 - HN VAL 83 4.26 +/- 1.05 15.282% * 10.3024% (0.31 1.50 0.02) = 2.044% QG2 ILE 89 - HN VAL 83 8.00 +/- 0.18 0.072% * 0.2031% (0.46 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 18.92 +/- 0.87 0.000% * 0.2166% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 83 20.30 +/- 0.46 0.000% * 0.1257% (0.28 0.02 0.02) = 0.000% Distance limit 3.18 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 = 5.35, residual support = 87.3: QG2 VAL 83 - HN VAL 83 3.63 +/- 0.07 99.141% * 99.4039% (0.74 5.35 87.33) = 99.997% kept QD1 ILE 89 - HN VAL 83 8.45 +/- 0.31 0.642% * 0.3660% (0.73 0.02 0.02) = 0.002% QD2 LEU 31 - HN VAL 83 10.30 +/- 0.79 0.217% * 0.2300% (0.46 0.02 0.02) = 0.001% Distance limit 4.03 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 = 4.02, residual support = 33.5: O HB2 SER 82 - HN SER 82 2.05 +/- 0.01 99.992% * 96.6434% (0.87 4.02 33.45) = 100.000% kept HA ALA 88 - HN SER 82 10.50 +/- 0.18 0.006% * 0.1540% (0.28 0.02 0.02) = 0.000% HA SER 48 - HN SER 82 13.65 +/- 0.87 0.001% * 0.2696% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HN SER 82 15.90 +/- 0.60 0.000% * 0.5240% (0.95 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 20.11 +/- 0.50 0.000% * 0.5114% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 22.00 +/- 0.56 0.000% * 0.5527% (1.00 0.02 0.02) = 0.000% HA GLN 32 - HN SER 82 18.96 +/- 0.69 0.000% * 0.1381% (0.25 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 24.14 +/- 0.55 0.000% * 0.4968% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 82 18.43 +/- 0.57 0.000% * 0.0750% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 28.14 +/- 0.46 0.000% * 0.4968% (0.90 0.02 0.02) = 0.000% HB2 SER 37 - HN SER 82 25.62 +/- 0.71 0.000% * 0.1381% (0.25 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 795 (3.87, 8.64, 114.33 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.42, residual support = 33.5: O HB3 SER 82 - HN SER 82 3.09 +/- 0.09 99.941% * 95.8668% (0.69 3.42 33.45) = 100.000% kept HA ILE 89 - HN SER 82 11.00 +/- 0.34 0.052% * 0.8162% (1.00 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 23.27 +/- 0.63 0.001% * 0.7877% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HN SER 82 17.30 +/- 0.50 0.003% * 0.1259% (0.15 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 24.18 +/- 0.68 0.000% * 0.8162% (1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 82 19.15 +/- 0.70 0.002% * 0.1615% (0.20 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 24.15 +/- 0.41 0.000% * 0.6536% (0.80 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 26.57 +/- 1.93 0.000% * 0.7721% (0.95 0.02 0.02) = 0.000% Distance limit 3.54 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 = 4.49, residual support = 12.8: QB LYS+ 81 - HN SER 82 2.77 +/- 0.13 99.855% * 96.3084% (0.97 4.49 12.79) = 99.999% kept HB3 GLN 90 - HN SER 82 9.08 +/- 1.79 0.132% * 0.4100% (0.92 0.02 0.02) = 0.001% QB LYS+ 106 - HN SER 82 16.12 +/- 0.56 0.003% * 0.4353% (0.98 0.02 0.02) = 0.000% HB3 GLN 30 - HN SER 82 15.16 +/- 0.70 0.004% * 0.2336% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN SER 82 15.85 +/- 0.69 0.003% * 0.1667% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 18.58 +/- 0.53 0.001% * 0.3852% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 19.16 +/- 0.75 0.001% * 0.3051% (0.69 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 20.83 +/- 0.56 0.001% * 0.3852% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 22.02 +/- 0.56 0.000% * 0.3394% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 23.59 +/- 0.72 0.000% * 0.3225% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 27.22 +/- 0.89 0.000% * 0.3225% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 30.26 +/- 0.83 0.000% * 0.2873% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN SER 82 27.22 +/- 0.52 0.000% * 0.0989% (0.22 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.914, support = 4.11, residual support = 18.4: QG1 VAL 83 - HN SER 82 4.50 +/- 0.22 59.592% * 81.7947% (0.95 4.50 20.96) = 87.793% kept QD2 LEU 80 - HN SER 82 4.93 +/- 0.91 39.295% * 17.2439% (0.69 1.31 0.18) = 12.205% kept QG2 ILE 89 - HN SER 82 8.87 +/- 0.22 0.926% * 0.1311% (0.34 0.02 0.02) = 0.002% QD1 LEU 73 - HN SER 82 11.94 +/- 0.42 0.161% * 0.1186% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HN SER 82 21.09 +/- 0.86 0.006% * 0.3446% (0.90 0.02 0.02) = 0.000% QD1 LEU 63 - HN SER 82 17.72 +/- 0.35 0.015% * 0.1186% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 21.53 +/- 0.43 0.005% * 0.2486% (0.65 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.87, 7.29, 121.74 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.2, residual support = 100.9: O QB LYS+ 81 - HN LYS+ 81 2.49 +/- 0.11 99.903% * 96.7924% (0.97 5.20 100.93) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 8.66 +/- 1.76 0.089% * 0.3562% (0.92 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 16.24 +/- 0.56 0.001% * 0.3782% (0.98 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 15.02 +/- 0.71 0.002% * 0.2030% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 81 14.67 +/- 0.85 0.003% * 0.1448% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 18.68 +/- 0.45 0.001% * 0.3347% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 19.23 +/- 0.63 0.000% * 0.3347% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 19.93 +/- 0.75 0.000% * 0.2651% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 21.35 +/- 0.80 0.000% * 0.2802% (0.73 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 21.84 +/- 0.54 0.000% * 0.2949% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 27.70 +/- 0.82 0.000% * 0.2802% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 29.42 +/- 0.79 0.000% * 0.2496% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 81 25.54 +/- 0.56 0.000% * 0.0859% (0.22 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 800 (1.55, 7.29, 121.74 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.84, residual support = 100.9: QG LYS+ 81 - HN LYS+ 81 2.15 +/- 0.19 99.998% * 98.7480% (0.97 4.84 100.93) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 81 14.12 +/- 0.69 0.001% * 0.1441% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 19.57 +/- 1.45 0.000% * 0.3899% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 81 20.95 +/- 0.80 0.000% * 0.3996% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 81 21.46 +/- 0.50 0.000% * 0.1304% (0.31 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 81 23.81 +/- 0.68 0.000% * 0.0940% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 81 26.21 +/- 0.55 0.000% * 0.0940% (0.22 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.474, support = 5.35, residual support = 30.3: QD2 LEU 80 - HN LYS+ 81 4.33 +/- 0.60 62.538% * 76.7505% (0.53 5.40 30.26) = 85.929% kept QD1 LEU 80 - HN LYS+ 81 4.89 +/- 0.86 37.209% * 21.1217% (0.15 5.06 30.26) = 14.070% kept QD1 LEU 73 - HN LYS+ 81 11.59 +/- 0.42 0.129% * 0.4848% (0.90 0.02 0.02) = 0.001% QG2 VAL 41 - HN LYS+ 81 13.94 +/- 0.44 0.043% * 0.1503% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HN LYS+ 81 16.89 +/- 0.30 0.013% * 0.4848% (0.90 0.02 0.02) = 0.000% QD2 LEU 98 - HN LYS+ 81 13.52 +/- 0.65 0.053% * 0.0834% (0.15 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 18.88 +/- 0.36 0.007% * 0.4515% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 81 20.55 +/- 0.45 0.004% * 0.3061% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HN LYS+ 81 21.32 +/- 0.91 0.003% * 0.1668% (0.31 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 802 (2.91, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.555, support = 2.92, residual support = 10.2: HB2 ASP- 78 - HN GLU- 79 3.00 +/- 0.30 35.498% * 66.1854% (0.60 3.64 14.81) = 52.437% kept HB2 ASP- 76 - HN GLU- 79 2.66 +/- 0.38 64.493% * 33.0434% (0.51 2.13 5.03) = 47.563% kept HB2 ASP- 86 - HN GLU- 79 12.43 +/- 0.26 0.007% * 0.0503% (0.08 0.02 0.02) = 0.000% HB2 ASN 28 - HN GLU- 79 15.90 +/- 0.59 0.002% * 0.1527% (0.25 0.02 0.02) = 0.000% QE LYS+ 33 - HN GLU- 79 19.45 +/- 1.34 0.000% * 0.1954% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 79 20.51 +/- 1.02 0.000% * 0.1032% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 27.18 +/- 0.47 0.000% * 0.2697% (0.44 0.02 0.02) = 0.000% Distance limit 3.49 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 = 3.96, residual support = 53.4: O HB2 GLU- 79 - HN GLU- 79 2.33 +/- 0.15 99.995% * 92.1095% (0.09 3.96 53.40) = 100.000% kept HG2 PRO 52 - HN GLU- 79 13.40 +/- 0.77 0.003% * 1.3533% (0.27 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 79 16.08 +/- 0.64 0.001% * 1.9527% (0.39 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLU- 79 21.68 +/- 0.52 0.000% * 2.4170% (0.49 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLU- 79 20.35 +/- 0.29 0.000% * 1.0296% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLU- 79 25.56 +/- 0.43 0.000% * 0.6720% (0.14 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLU- 79 26.80 +/- 0.69 0.000% * 0.4657% (0.09 0.02 0.02) = 0.000% Distance limit 3.25 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 = 3.81, residual support = 53.4: O HB3 GLU- 79 - HN GLU- 79 3.09 +/- 0.36 99.541% * 98.1755% (0.59 3.81 53.40) = 99.998% kept HB2 GLN 90 - HN GLU- 79 8.72 +/- 1.89 0.448% * 0.4077% (0.47 0.02 0.02) = 0.002% HB3 GLU- 29 - HN GLU- 79 16.81 +/- 0.88 0.005% * 0.4925% (0.56 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 16.75 +/- 0.68 0.005% * 0.3020% (0.35 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 23.28 +/- 0.50 0.001% * 0.5288% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 79 28.04 +/- 0.52 0.000% * 0.0934% (0.11 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.95, residual support = 35.7: O HB3 ASP- 78 - HN ASP- 78 2.35 +/- 0.42 99.790% * 97.1542% (0.49 3.95 35.66) = 99.998% kept QB CYS 50 - HN ASP- 78 7.88 +/- 0.39 0.138% * 0.9757% (0.97 0.02 0.02) = 0.001% QE LYS+ 74 - HN ASP- 78 9.55 +/- 1.54 0.071% * 0.9910% (0.98 0.02 0.02) = 0.001% HB2 PHE 72 - HN ASP- 78 16.65 +/- 0.72 0.001% * 0.2251% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ASP- 78 27.57 +/- 0.39 0.000% * 0.6540% (0.65 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.949, support = 4.84, residual support = 29.0: O HB2 ASP- 78 - HN ASP- 78 2.82 +/- 0.20 78.106% * 49.7998% (0.98 4.66 35.66) = 78.132% kept HB2 ASP- 76 - HN ASP- 78 3.61 +/- 0.46 21.884% * 49.7474% (0.84 5.46 5.29) = 21.868% kept HB2 ASP- 86 - HN ASP- 78 13.39 +/- 0.48 0.007% * 0.0295% (0.14 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 78 17.78 +/- 0.41 0.001% * 0.0896% (0.41 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 78 20.71 +/- 1.27 0.001% * 0.1147% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 78 20.09 +/- 0.89 0.001% * 0.0606% (0.28 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 27.62 +/- 0.42 0.000% * 0.1583% (0.73 0.02 0.02) = 0.000% Distance limit 3.27 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 = 4.76, residual support = 29.1: O HA THR 77 - HN ASP- 78 3.50 +/- 0.03 99.858% * 99.6728% (0.92 4.76 29.11) = 100.000% kept HD2 PRO 93 - HN ASP- 78 11.49 +/- 0.69 0.087% * 0.1131% (0.25 0.02 0.02) = 0.000% HB2 TRP 27 - HN ASP- 78 12.41 +/- 0.47 0.052% * 0.1131% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 78 19.26 +/- 0.28 0.004% * 0.1010% (0.22 0.02 0.02) = 0.000% Distance limit 4.19 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 = 3.1, residual support = 5.29: HA ASP- 76 - HN ASP- 78 3.63 +/- 0.13 99.999% * 99.7200% (0.95 3.10 5.29) = 100.000% kept HA LEU 67 - HN ASP- 78 24.26 +/- 0.63 0.001% * 0.2800% (0.41 0.02 0.02) = 0.000% Distance limit 4.30 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 2.75 +/- 0.02 99.916% * 99.4263% (0.98 4.00 37.68) = 100.000% kept HD2 PRO 93 - HN THR 77 9.41 +/- 0.62 0.069% * 0.2869% (0.57 0.02 0.02) = 0.000% HB2 TRP 27 - HN THR 77 12.04 +/- 0.49 0.015% * 0.2869% (0.57 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.969, support = 4.18, residual support = 14.0: HB2 ASP- 76 - HN THR 77 4.36 +/- 0.20 79.433% * 64.2875% (1.00 4.33 11.89) = 87.591% kept HB2 ASP- 78 - HN THR 77 5.49 +/- 0.28 20.529% * 35.2402% (0.76 3.10 29.11) = 12.409% kept HB2 ASN 28 - HN THR 77 17.41 +/- 0.50 0.020% * 0.0521% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HN THR 77 19.67 +/- 1.22 0.010% * 0.0742% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN THR 77 25.48 +/- 0.41 0.002% * 0.2871% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HN THR 77 21.24 +/- 0.63 0.006% * 0.0589% (0.20 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.24, 9.27, 119.07 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 3.64, residual support = 11.9: HB3 ASP- 76 - HN THR 77 4.17 +/- 0.34 86.614% * 95.2550% (0.57 3.64 11.89) = 99.939% kept QG GLN 90 - HN THR 77 6.96 +/- 1.78 11.263% * 0.3155% (0.34 0.02 0.02) = 0.043% HG3 MET 92 - HN THR 77 9.78 +/- 1.53 1.410% * 0.9250% (1.00 0.02 0.02) = 0.016% HB2 ASP- 44 - HN THR 77 9.74 +/- 0.53 0.599% * 0.1831% (0.20 0.02 0.02) = 0.001% HB3 PHE 72 - HN THR 77 14.30 +/- 0.83 0.060% * 0.2572% (0.28 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 77 18.27 +/- 0.77 0.014% * 0.9067% (0.98 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 18.90 +/- 0.40 0.011% * 0.7407% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 19.02 +/- 0.71 0.010% * 0.6354% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 77 19.70 +/- 1.21 0.009% * 0.2059% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 77 19.64 +/- 0.61 0.009% * 0.1252% (0.14 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 25.37 +/- 0.80 0.002% * 0.4503% (0.49 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.01 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 2.08 +/- 0.15 99.892% * 96.0728% (0.61 4.00 37.68) = 100.000% kept HB3 LEU 80 - HN THR 77 6.92 +/- 0.71 0.093% * 0.3253% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HN THR 77 10.93 +/- 0.60 0.006% * 0.7485% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN THR 77 10.22 +/- 0.57 0.008% * 0.1762% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 16.42 +/- 0.57 0.000% * 0.5119% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 77 15.41 +/- 0.46 0.001% * 0.2442% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 17.63 +/- 0.59 0.000% * 0.4480% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 23.39 +/- 0.44 0.000% * 0.7096% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 27.05 +/- 0.44 0.000% * 0.7636% (0.97 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.889, support = 0.0198, residual support = 0.464: QB ALA 47 - HN THR 77 5.08 +/- 0.56 98.756% * 35.5714% (0.90 0.02 0.47) = 99.106% kept QG1 VAL 42 - HN THR 77 11.67 +/- 0.33 0.768% * 31.7600% (0.80 0.02 0.02) = 0.688% QB ALA 64 - HN THR 77 13.06 +/- 0.37 0.405% * 14.8861% (0.38 0.02 0.02) = 0.170% HG2 LYS+ 112 - HN THR 77 17.36 +/- 0.71 0.071% * 17.7824% (0.45 0.02 0.02) = 0.036% Distance limit 4.32 A violated in 17 structures by 0.80 A, eliminated. Peak unassigned. Peak 828 (3.72, 8.53, 128.95 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 82.8: O HA VAL 75 - HN VAL 75 2.93 +/- 0.00 99.943% * 99.3916% (0.97 5.14 82.84) = 100.000% kept HA ALA 61 - HN VAL 75 10.70 +/- 0.47 0.044% * 0.1366% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HN VAL 75 13.41 +/- 0.49 0.011% * 0.3925% (0.98 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 75 18.01 +/- 0.79 0.002% * 0.0792% (0.20 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.834, support = 0.0194, residual support = 0.0194: HB2 ASP- 44 - HN VAL 75 5.37 +/- 0.54 87.884% * 15.2502% (0.87 0.02 0.02) = 89.917% kept HB3 PHE 72 - HN VAL 75 8.44 +/- 0.74 7.843% * 13.4358% (0.76 0.02 0.02) = 7.069% kept QG GLN 90 - HN VAL 75 10.45 +/- 1.51 2.755% * 12.0764% (0.69 0.02 0.02) = 2.232% QG GLU- 15 - HN VAL 75 14.39 +/- 0.79 0.268% * 16.6308% (0.95 0.02 0.02) = 0.299% QG GLU- 14 - HN VAL 75 15.02 +/- 1.17 0.241% * 14.6848% (0.84 0.02 0.02) = 0.237% HG2 MET 92 - HN VAL 75 13.14 +/- 1.40 0.851% * 3.0790% (0.18 0.02 0.02) = 0.176% HG12 ILE 119 - HN VAL 75 16.54 +/- 0.81 0.121% * 5.9970% (0.34 0.02 0.02) = 0.049% QB MET 11 - HN VAL 75 23.70 +/- 2.37 0.016% * 15.7671% (0.90 0.02 0.02) = 0.016% HG3 GLU- 36 - HN VAL 75 22.04 +/- 0.73 0.021% * 3.0790% (0.18 0.02 0.02) = 0.004% Distance limit 4.55 A violated in 17 structures by 0.73 A, eliminated. Peak unassigned. Peak 830 (1.43, 8.53, 128.95 ppm): 14 chemical-shift based assignments, quality = 0.198, support = 4.39, residual support = 27.5: HB3 LYS+ 74 - HN VAL 75 4.00 +/- 0.16 92.275% * 84.3079% (0.20 4.40 27.57) = 99.865% kept HG LEU 80 - HN VAL 75 7.56 +/- 1.31 3.177% * 1.6811% (0.87 0.02 0.16) = 0.069% HG LEU 73 - HN VAL 75 7.95 +/- 0.18 1.541% * 1.4811% (0.76 0.02 0.33) = 0.029% HB2 LEU 80 - HN VAL 75 8.16 +/- 1.22 1.994% * 0.6611% (0.34 0.02 0.16) = 0.017% QB ALA 61 - HN VAL 75 10.02 +/- 0.45 0.390% * 1.8997% (0.98 0.02 0.02) = 0.009% HG12 ILE 19 - HN VAL 75 10.89 +/- 0.17 0.230% * 1.4811% (0.76 0.02 0.02) = 0.004% QB ALA 110 - HN VAL 75 11.16 +/- 0.45 0.204% * 1.6188% (0.84 0.02 0.02) = 0.004% HB3 LEU 67 - HN VAL 75 14.68 +/- 0.74 0.040% * 1.9337% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 75 15.37 +/- 0.47 0.030% * 1.7890% (0.92 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 75 14.37 +/- 0.72 0.046% * 0.5388% (0.28 0.02 0.02) = 0.000% HG LEU 40 - HN VAL 75 15.42 +/- 1.30 0.033% * 0.5388% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HN VAL 75 15.54 +/- 0.77 0.029% * 0.3835% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 75 21.17 +/- 1.05 0.005% * 1.2537% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 75 19.73 +/- 0.78 0.007% * 0.4315% (0.22 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 831 (1.26, 8.53, 128.95 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.68, residual support = 27.6: HG2 LYS+ 74 - HN VAL 75 2.58 +/- 0.61 99.575% * 95.2229% (0.45 5.68 27.57) = 99.997% kept QG2 ILE 56 - HN VAL 75 8.11 +/- 0.37 0.239% * 0.6484% (0.87 0.02 0.02) = 0.002% HG13 ILE 19 - HN VAL 75 10.84 +/- 0.21 0.044% * 0.5135% (0.69 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 75 11.56 +/- 0.37 0.028% * 0.7214% (0.97 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 75 12.04 +/- 0.33 0.025% * 0.5135% (0.69 0.02 0.02) = 0.000% QG2 THR 23 - HN VAL 75 10.50 +/- 0.32 0.047% * 0.2550% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 75 11.68 +/- 0.41 0.031% * 0.3073% (0.41 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 75 14.30 +/- 0.42 0.010% * 0.7214% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 19.58 +/- 0.74 0.001% * 0.3639% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN VAL 75 22.79 +/- 0.51 0.001% * 0.7327% (0.98 0.02 0.02) = 0.000% Distance limit 4.40 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 = 0.912, support = 4.5, residual support = 78.8: O HB VAL 75 - HN VAL 75 2.74 +/- 0.35 90.158% * 57.3888% (0.95 4.36 82.84) = 92.646% kept HG3 LYS+ 74 - HN VAL 75 4.15 +/- 0.40 9.788% * 41.9587% (0.49 6.20 27.57) = 7.354% kept QD1 LEU 67 - HN VAL 75 11.62 +/- 0.71 0.025% * 0.2019% (0.73 0.02 0.02) = 0.000% QD2 LEU 40 - HN VAL 75 12.20 +/- 0.48 0.014% * 0.2125% (0.76 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 13.28 +/- 0.39 0.008% * 0.1687% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - HN VAL 75 13.57 +/- 0.38 0.007% * 0.0693% (0.25 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.02 A, kept. Peak 833 (0.76, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.596, support = 0.635, residual support = 1.37: QG2 THR 46 - HN VAL 75 4.02 +/- 0.41 78.372% * 18.2044% (0.69 0.24 1.84) = 68.983% kept QD2 LEU 73 - HN VAL 75 6.48 +/- 0.95 8.483% * 72.6521% (0.41 1.58 0.33) = 29.799% kept QG1 VAL 43 - HN VAL 75 6.42 +/- 0.60 6.682% * 2.1568% (0.97 0.02 0.02) = 0.697% QG2 VAL 18 - HN VAL 75 6.45 +/- 0.63 5.460% * 1.7895% (0.80 0.02 0.02) = 0.472% QD1 ILE 19 - HN VAL 75 9.43 +/- 0.29 0.524% * 0.7623% (0.34 0.02 0.02) = 0.019% QG1 VAL 41 - HN VAL 75 11.69 +/- 0.36 0.143% * 2.2299% (1.00 0.02 0.02) = 0.015% HG LEU 31 - HN VAL 75 11.44 +/- 0.71 0.160% * 1.2653% (0.57 0.02 0.02) = 0.010% QD1 ILE 56 - HN VAL 75 11.49 +/- 0.32 0.155% * 0.4423% (0.20 0.02 0.02) = 0.003% QD2 LEU 104 - HN VAL 75 16.29 +/- 0.66 0.020% * 0.4976% (0.22 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 834 (0.45, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.14, residual support = 82.8: QG1 VAL 75 - HN VAL 75 3.62 +/- 0.47 99.917% * 99.6791% (0.92 5.14 82.84) = 100.000% kept QD1 LEU 115 - HN VAL 75 12.20 +/- 0.51 0.083% * 0.3209% (0.76 0.02 0.02) = 0.000% Distance limit 4.45 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 = 4.91, residual support = 82.8: QG2 VAL 75 - HN VAL 75 3.05 +/- 0.21 99.181% * 99.5087% (0.49 4.91 82.84) = 99.998% kept QD1 ILE 89 - HN VAL 75 7.13 +/- 0.32 0.698% * 0.2075% (0.25 0.02 0.02) = 0.001% QG2 VAL 42 - HN VAL 75 9.77 +/- 0.77 0.121% * 0.2838% (0.34 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.647, support = 4.44, residual support = 157.9: O HB3 LYS+ 74 - HN LYS+ 74 2.69 +/- 0.24 64.140% * 81.0947% (0.71 4.30 170.52) = 89.889% kept HB3 LEU 73 - HN LYS+ 74 3.12 +/- 0.52 35.327% * 16.5585% (0.11 5.68 45.43) = 10.109% kept HG12 ILE 19 - HN LYS+ 74 6.48 +/- 0.14 0.331% * 0.2292% (0.43 0.02 8.15) = 0.001% HG LEU 80 - HN LYS+ 74 8.67 +/- 1.10 0.073% * 0.1839% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 74 9.80 +/- 1.00 0.037% * 0.3647% (0.68 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 74 9.36 +/- 0.57 0.042% * 0.0748% (0.14 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 74 10.18 +/- 0.51 0.022% * 0.1166% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 12.46 +/- 0.64 0.007% * 0.3278% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 14.36 +/- 0.40 0.003% * 0.1988% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 74 13.22 +/- 0.80 0.005% * 0.0942% (0.18 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 74 12.93 +/- 0.78 0.005% * 0.0748% (0.14 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 74 12.91 +/- 0.96 0.005% * 0.0748% (0.14 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 16.28 +/- 1.55 0.002% * 0.2292% (0.43 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 20.87 +/- 0.85 0.000% * 0.3779% (0.71 0.02 0.02) = 0.000% Distance limit 3.25 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 = 6.08, residual support = 45.4: QD2 LEU 73 - HN LYS+ 74 3.93 +/- 0.12 99.494% * 97.3971% (0.20 6.08 45.43) = 99.999% kept HG LEU 31 - HN LYS+ 74 9.87 +/- 0.74 0.447% * 0.2018% (0.12 0.02 0.02) = 0.001% QD1 ILE 56 - HN LYS+ 74 14.21 +/- 0.28 0.045% * 0.6063% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 74 20.43 +/- 0.48 0.005% * 1.1423% (0.70 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 74 18.84 +/- 0.68 0.008% * 0.6525% (0.40 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 1 structures by 0.13 A, kept. Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 5.93, residual support = 45.4: HB2 LEU 73 - HN LYS+ 74 3.21 +/- 0.40 99.921% * 98.0352% (0.64 5.93 45.43) = 100.000% kept QG1 ILE 56 - HN LYS+ 74 13.34 +/- 0.30 0.026% * 0.2087% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 15.75 +/- 1.71 0.010% * 0.3654% (0.70 0.02 0.02) = 0.000% QD LYS+ 99 - HN LYS+ 74 15.95 +/- 0.39 0.009% * 0.3679% (0.71 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 74 16.58 +/- 0.98 0.008% * 0.2818% (0.54 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 74 14.82 +/- 0.59 0.013% * 0.1258% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 16.51 +/- 0.49 0.007% * 0.1653% (0.32 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 74 19.22 +/- 1.17 0.003% * 0.0730% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 23.16 +/- 0.34 0.001% * 0.2385% (0.46 0.02 0.02) = 0.000% HB2 LEU 123 - HN LYS+ 74 22.85 +/- 0.60 0.001% * 0.1384% (0.27 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.501, support = 0.0195, residual support = 0.0195: HB VAL 41 - HN LYS+ 74 10.95 +/- 0.97 24.123% * 15.4986% (0.71 0.02 0.02) = 40.880% kept HB2 LEU 71 - HN LYS+ 74 9.45 +/- 0.67 54.600% * 5.8297% (0.27 0.02 0.02) = 34.805% kept QB LYS+ 66 - HN LYS+ 74 14.34 +/- 0.22 4.517% * 14.9905% (0.68 0.02 0.02) = 7.404% kept QB LYS+ 65 - HN LYS+ 74 12.93 +/- 0.32 8.635% * 6.3858% (0.29 0.02 0.02) = 6.029% kept HG12 ILE 103 - HN LYS+ 74 15.64 +/- 0.69 2.669% * 14.6936% (0.67 0.02 0.02) = 4.289% kept HG2 PRO 93 - HN LYS+ 74 15.34 +/- 0.54 3.130% * 11.8708% (0.54 0.02 0.02) = 4.063% kept HB3 PRO 52 - HN LYS+ 74 18.60 +/- 0.41 0.958% * 11.2793% (0.51 0.02 0.02) = 1.181% QB LYS+ 102 - HN LYS+ 74 18.45 +/- 0.66 0.995% * 8.1723% (0.37 0.02 0.02) = 0.890% HG LEU 123 - HN LYS+ 74 21.83 +/- 0.90 0.372% * 11.2793% (0.51 0.02 0.02) = 0.459% Distance limit 4.55 A violated in 20 structures by 3.99 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.768, support = 4.97, residual support = 31.7: HB3 PHE 72 - HN LEU 73 3.56 +/- 0.44 87.828% * 76.2740% (0.76 5.12 32.80) = 96.289% kept HB2 ASP- 44 - HN LEU 73 5.56 +/- 0.77 11.651% * 22.1431% (0.87 1.31 2.17) = 3.708% kept QG GLU- 15 - HN LEU 73 10.00 +/- 1.01 0.280% * 0.3691% (0.95 0.02 0.02) = 0.001% QG GLU- 14 - HN LEU 73 12.30 +/- 1.59 0.173% * 0.3259% (0.84 0.02 0.02) = 0.001% QG GLN 90 - HN LEU 73 14.48 +/- 1.18 0.027% * 0.2680% (0.69 0.02 0.02) = 0.000% HG12 ILE 119 - HN LEU 73 15.23 +/- 1.02 0.019% * 0.1331% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN LEU 73 19.96 +/- 2.55 0.005% * 0.3500% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 73 16.86 +/- 0.91 0.010% * 0.0683% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 73 17.83 +/- 1.04 0.007% * 0.0683% (0.18 0.02 0.02) = 0.000% Distance limit 4.49 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 = 6.44, residual support = 168.2: O HB2 LEU 73 - HN LEU 73 3.55 +/- 0.42 99.638% * 98.0950% (0.99 6.44 168.15) = 99.999% kept QD LYS+ 106 - HN LEU 73 13.10 +/- 1.51 0.074% * 0.2755% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - HN LEU 73 12.06 +/- 0.40 0.075% * 0.2665% (0.87 0.02 0.02) = 0.000% QG1 ILE 56 - HN LEU 73 12.02 +/- 0.30 0.076% * 0.0766% (0.25 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 14.89 +/- 0.53 0.022% * 0.2110% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LEU 73 12.24 +/- 0.50 0.070% * 0.0538% (0.18 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 16.45 +/- 0.65 0.012% * 0.3045% (0.99 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 16.17 +/- 1.09 0.014% * 0.1495% (0.49 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 19.05 +/- 0.63 0.005% * 0.2231% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 21.35 +/- 0.34 0.002% * 0.2906% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 73 16.18 +/- 0.51 0.013% * 0.0538% (0.18 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 842 (1.40, 8.95, 120.59 ppm): 15 chemical-shift based assignments, quality = 0.416, support = 6.28, residual support = 156.7: O HB3 LEU 73 - HN LEU 73 3.32 +/- 0.41 86.960% * 58.6357% (0.41 6.48 168.15) = 93.141% kept HB VAL 42 - HN LEU 73 5.04 +/- 0.53 9.781% * 38.2970% (0.49 3.58 0.84) = 6.843% kept HB3 LYS+ 74 - HN LEU 73 6.63 +/- 0.19 1.606% * 0.3818% (0.87 0.02 45.43) = 0.011% HG12 ILE 19 - HN LEU 73 7.23 +/- 0.47 1.090% * 0.1224% (0.28 0.02 5.32) = 0.002% QB LEU 98 - HN LEU 73 9.27 +/- 0.70 0.224% * 0.4392% (1.00 0.02 0.02) = 0.002% HB2 LEU 80 - HN LEU 73 11.66 +/- 1.04 0.058% * 0.3023% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 73 11.41 +/- 0.42 0.061% * 0.2492% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 73 11.60 +/- 0.83 0.063% * 0.2142% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 73 11.00 +/- 1.03 0.091% * 0.0871% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 73 16.74 +/- 1.70 0.010% * 0.4063% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 73 16.89 +/- 0.89 0.006% * 0.3677% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 73 13.70 +/- 1.26 0.023% * 0.0980% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 73 13.86 +/- 0.39 0.020% * 0.0980% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 73 18.11 +/- 0.77 0.004% * 0.1652% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 73 20.78 +/- 0.45 0.002% * 0.1359% (0.31 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.945, support = 7.73, residual support = 158.6: QD2 LEU 73 - HN LEU 73 2.47 +/- 0.62 73.950% * 83.8365% (0.98 7.96 168.15) = 94.200% kept QG1 VAL 43 - HN LEU 73 3.82 +/- 0.96 24.527% * 15.5595% (0.38 3.86 4.27) = 5.799% kept QG2 VAL 18 - HN LEU 73 5.19 +/- 0.53 1.205% * 0.0425% (0.20 0.02 0.02) = 0.001% HG LEU 31 - HN LEU 73 8.55 +/- 1.03 0.121% * 0.2143% (1.00 0.02 1.30) = 0.000% QG1 VAL 41 - HN LEU 73 7.41 +/- 0.51 0.191% * 0.1216% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 73 13.10 +/- 0.27 0.005% * 0.1720% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 73 16.36 +/- 0.51 0.001% * 0.0536% (0.25 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 844 (0.57, 8.95, 120.59 ppm): 8 chemical-shift based assignments, quality = 0.559, support = 6.36, residual support = 166.1: QD1 LEU 73 - HN LEU 73 4.17 +/- 0.14 67.877% * 95.1918% (0.57 6.44 168.15) = 98.773% kept QG2 VAL 41 - HN LEU 73 5.18 +/- 0.66 23.458% * 3.3153% (0.61 0.21 0.02) = 1.189% QD1 LEU 63 - HN LEU 73 7.03 +/- 0.49 3.199% * 0.2955% (0.57 0.02 0.02) = 0.014% QD2 LEU 63 - HN LEU 73 8.14 +/- 0.68 1.394% * 0.5219% (1.00 0.02 0.02) = 0.011% QD2 LEU 98 - HN LEU 73 7.51 +/- 0.78 2.532% * 0.2146% (0.41 0.02 0.02) = 0.008% QD1 LEU 80 - HN LEU 73 9.11 +/- 1.77 1.058% * 0.2146% (0.41 0.02 0.02) = 0.003% QD2 LEU 80 - HN LEU 73 9.92 +/- 0.57 0.411% * 0.1162% (0.22 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 73 13.14 +/- 0.51 0.071% * 0.1301% (0.25 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.603, support = 1.38, residual support = 0.695: QB ALA 64 - HN LEU 73 5.60 +/- 0.36 26.897% * 76.5911% (0.73 1.80 0.58) = 55.613% kept QG1 VAL 42 - HN LEU 73 4.67 +/- 0.39 72.951% * 22.5380% (0.45 0.86 0.84) = 44.385% kept QB ALA 47 - HN LEU 73 13.30 +/- 0.25 0.135% * 0.6652% (0.57 0.02 0.02) = 0.002% HG2 LYS+ 112 - HN LEU 73 18.79 +/- 0.90 0.018% * 0.2058% (0.18 0.02 0.02) = 0.000% Distance limit 4.66 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 = 1.78, residual support = 4.24: QG2 VAL 43 - HN LEU 73 3.87 +/- 0.41 87.386% * 91.1445% (0.25 1.80 4.27) = 99.382% kept QD2 LEU 31 - HN LEU 73 5.87 +/- 0.68 11.506% * 4.0724% (1.00 0.02 1.30) = 0.585% QG2 VAL 83 - HN LEU 73 9.19 +/- 0.63 0.558% * 2.9572% (0.73 0.02 0.02) = 0.021% QD1 ILE 89 - HN LEU 73 9.11 +/- 0.25 0.550% * 1.8258% (0.45 0.02 0.02) = 0.013% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.544, support = 4.27, residual support = 82.3: O HB2 PHE 72 - HN PHE 72 2.76 +/- 0.63 96.382% * 45.9198% (0.53 4.34 84.03) = 95.908% kept HA ALA 64 - HN PHE 72 5.46 +/- 0.25 3.501% * 53.9384% (0.97 2.78 41.16) = 4.092% kept HB3 ASN 69 - HN PHE 72 9.63 +/- 0.39 0.109% * 0.0621% (0.15 0.02 0.02) = 0.000% HB3 ASN 35 - HN PHE 72 14.29 +/- 0.59 0.008% * 0.0797% (0.20 0.02 0.02) = 0.000% Distance limit 3.74 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 = 5.29, residual support = 84.0: O HB3 PHE 72 - HN PHE 72 3.00 +/- 0.61 97.059% * 97.6221% (0.76 5.29 84.03) = 99.986% kept QG GLU- 15 - HN PHE 72 6.47 +/- 1.10 2.309% * 0.4568% (0.95 0.02 0.02) = 0.011% QG GLU- 14 - HN PHE 72 9.80 +/- 1.75 0.353% * 0.4034% (0.84 0.02 0.02) = 0.002% HB2 ASP- 44 - HN PHE 72 8.72 +/- 0.71 0.250% * 0.4189% (0.87 0.02 0.02) = 0.001% QB MET 11 - HN PHE 72 16.73 +/- 2.44 0.007% * 0.4331% (0.90 0.02 0.02) = 0.000% HG12 ILE 119 - HN PHE 72 16.14 +/- 1.15 0.007% * 0.1647% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 18.45 +/- 1.14 0.003% * 0.3317% (0.69 0.02 0.02) = 0.000% HG3 GLU- 36 - HN PHE 72 15.09 +/- 1.32 0.011% * 0.0846% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN PHE 72 21.72 +/- 1.04 0.001% * 0.0846% (0.18 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.991, support = 3.97, residual support = 19.7: HG LEU 71 - HN PHE 72 3.51 +/- 0.34 90.092% * 97.2373% (0.99 3.97 19.75) = 99.952% kept HG13 ILE 19 - HN PHE 72 5.72 +/- 0.60 6.755% * 0.4677% (0.95 0.02 0.02) = 0.036% QG2 THR 39 - HN PHE 72 6.40 +/- 0.50 2.824% * 0.3198% (0.65 0.02 0.02) = 0.010% HG2 LYS+ 74 - HN PHE 72 10.23 +/- 0.86 0.216% * 0.4933% (1.00 0.02 0.02) = 0.001% HG3 LYS+ 99 - HN PHE 72 13.43 +/- 0.96 0.037% * 0.4944% (1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HN PHE 72 12.47 +/- 0.37 0.050% * 0.1101% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN PHE 72 15.47 +/- 0.55 0.014% * 0.1856% (0.38 0.02 0.02) = 0.000% HG12 ILE 89 - HN PHE 72 17.00 +/- 0.30 0.008% * 0.2033% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HN PHE 72 19.02 +/- 0.60 0.004% * 0.3198% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN PHE 72 22.91 +/- 0.34 0.001% * 0.1687% (0.34 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.01 A, kept. Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.29, residual support = 19.7: QD2 LEU 71 - HN PHE 72 3.16 +/- 0.13 88.968% * 98.6514% (0.97 5.29 19.75) = 99.985% kept QD1 LEU 67 - HN PHE 72 6.01 +/- 1.52 10.461% * 0.1194% (0.31 0.02 35.63) = 0.014% QD2 LEU 40 - HN PHE 72 7.86 +/- 0.62 0.435% * 0.1075% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN PHE 72 10.49 +/- 0.93 0.088% * 0.2035% (0.53 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 13.33 +/- 0.67 0.017% * 0.3859% (1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HN PHE 72 13.28 +/- 0.57 0.016% * 0.3733% (0.97 0.02 0.02) = 0.000% QG2 ILE 103 - HN PHE 72 13.52 +/- 0.37 0.015% * 0.1590% (0.41 0.02 0.02) = 0.000% Distance limit 3.86 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 = 6.4, residual support = 33.5: HB VAL 70 - HN LEU 71 4.04 +/- 0.12 98.377% * 98.9545% (0.98 6.40 33.45) = 99.997% kept QG GLN 17 - HN LEU 71 10.13 +/- 0.89 0.463% * 0.3150% (1.00 0.02 0.02) = 0.001% HB2 MET 96 - HN LEU 71 10.90 +/- 0.32 0.263% * 0.2042% (0.65 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN LEU 71 10.15 +/- 0.47 0.423% * 0.0878% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LEU 71 10.26 +/- 0.93 0.454% * 0.0703% (0.22 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LEU 71 18.56 +/- 0.54 0.011% * 0.3129% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LEU 71 19.03 +/- 0.64 0.009% * 0.0553% (0.18 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 853 (1.81, 8.15, 128.27 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 6.3, residual support = 137.5: O HB2 LEU 71 - HN LEU 71 2.89 +/- 0.10 96.576% * 98.4653% (0.98 6.30 137.55) = 99.995% kept HB VAL 41 - HN LEU 71 5.89 +/- 1.26 3.304% * 0.1429% (0.45 0.02 0.75) = 0.005% QB LYS+ 66 - HN LEU 71 10.30 +/- 0.32 0.050% * 0.2062% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.63 +/- 0.32 0.023% * 0.3159% (0.99 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 11.79 +/- 0.69 0.022% * 0.1677% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 13.29 +/- 0.85 0.011% * 0.3180% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 71 12.96 +/- 0.81 0.013% * 0.0984% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 20.53 +/- 0.44 0.001% * 0.2858% (0.90 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 855 (1.24, 8.15, 128.27 ppm): 10 chemical-shift based assignments, quality = 0.982, support = 5.72, residual support = 133.9: HG LEU 71 - HN LEU 71 4.57 +/- 0.05 7.455% * 98.1174% (0.99 5.88 137.55) = 97.312% kept QG2 THR 39 - HN LEU 71 2.91 +/- 0.41 92.160% * 0.2180% (0.65 0.02 0.02) = 2.672% kept HG3 LYS+ 99 - HN LEU 71 9.35 +/- 0.99 0.167% * 0.3369% (1.00 0.02 0.02) = 0.007% HG13 ILE 19 - HN LEU 71 9.06 +/- 0.96 0.167% * 0.3187% (0.95 0.02 0.02) = 0.007% HG3 LYS+ 38 - HN LEU 71 11.38 +/- 0.49 0.030% * 0.1265% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 74 - HN LEU 71 13.90 +/- 0.81 0.010% * 0.3362% (1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 71 14.47 +/- 0.47 0.008% * 0.0750% (0.22 0.02 0.02) = 0.000% HG12 ILE 89 - HN LEU 71 17.78 +/- 0.35 0.002% * 0.1385% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 71 20.46 +/- 0.75 0.001% * 0.2180% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN LEU 71 24.00 +/- 0.40 0.000% * 0.1149% (0.34 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 856 (0.86, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.918, support = 5.93, residual support = 77.9: QG1 VAL 70 - HN LEU 71 4.05 +/- 0.16 55.230% * 50.8423% (0.98 5.64 33.45) = 57.324% kept QD1 LEU 71 - HN LEU 71 4.23 +/- 0.05 43.036% * 48.5676% (0.84 6.32 137.55) = 42.670% kept QG1 VAL 18 - HN LEU 71 7.83 +/- 0.67 1.181% * 0.1840% (1.00 0.02 0.02) = 0.004% HB3 LEU 63 - HN LEU 71 9.58 +/- 1.07 0.384% * 0.1264% (0.69 0.02 0.02) = 0.001% QD1 LEU 123 - HN LEU 71 12.45 +/- 0.94 0.077% * 0.1537% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 71 12.05 +/- 0.61 0.085% * 0.0896% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 71 18.19 +/- 0.81 0.007% * 0.0364% (0.20 0.02 0.02) = 0.000% Distance limit 3.91 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 = 6.44, residual support = 33.5: QG2 VAL 70 - HN LEU 71 2.30 +/- 0.09 100.000% *100.0000% (0.73 6.44 33.45) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 858 (2.19, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.63, residual support = 84.5: O HB VAL 70 - HN VAL 70 2.61 +/- 0.25 99.919% * 98.4205% (0.76 4.63 84.48) = 100.000% kept QG GLN 17 - HN VAL 70 9.58 +/- 0.78 0.061% * 0.4644% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 70 12.26 +/- 0.56 0.013% * 0.3148% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 70 13.60 +/- 0.30 0.006% * 0.1897% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 22.55 +/- 0.56 0.000% * 0.5133% (0.92 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 70 19.67 +/- 0.73 0.001% * 0.0974% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.01 A, kept. Peak 859 (1.44, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.859, support = 0.654, residual support = 0.115: HB3 LEU 67 - HN VAL 70 3.29 +/- 0.77 80.725% * 49.7904% (0.87 0.66 0.12) = 98.993% kept HG LEU 40 - HN VAL 70 7.38 +/- 0.68 0.627% * 39.5083% (0.61 0.75 32.02) = 0.611% HG LEU 67 - HN VAL 70 4.76 +/- 1.15 18.133% * 0.8455% (0.49 0.02 0.12) = 0.378% QG LYS+ 66 - HN VAL 70 8.93 +/- 0.28 0.248% * 1.7026% (0.98 0.02 0.02) = 0.010% HG LEU 73 - HN VAL 70 10.24 +/- 0.22 0.107% * 1.7216% (0.99 0.02 0.02) = 0.005% QB ALA 61 - HN VAL 70 11.16 +/- 0.35 0.061% * 1.2613% (0.73 0.02 0.02) = 0.002% HG12 ILE 19 - HN VAL 70 10.75 +/- 0.83 0.086% * 0.7141% (0.41 0.02 0.02) = 0.002% HG2 LYS+ 102 - HN VAL 70 18.14 +/- 1.13 0.004% * 1.6431% (0.95 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 70 17.29 +/- 0.74 0.004% * 1.0536% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 70 18.46 +/- 0.38 0.003% * 0.8455% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 70 20.38 +/- 0.98 0.002% * 0.9139% (0.53 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 1 structures by 0.08 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 = 5.29, residual support = 84.5: QG1 VAL 70 - HN VAL 70 2.33 +/- 0.38 99.668% * 98.3823% (0.92 5.29 84.48) = 99.999% kept QD1 LEU 71 - HN VAL 70 7.27 +/- 0.25 0.174% * 0.4033% (1.00 0.02 33.45) = 0.001% QG1 VAL 18 - HN VAL 70 8.83 +/- 0.64 0.062% * 0.3368% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 70 8.49 +/- 0.84 0.068% * 0.1376% (0.34 0.02 0.02) = 0.000% QD1 LEU 123 - HN VAL 70 10.09 +/- 1.02 0.023% * 0.4033% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 12.93 +/- 0.51 0.005% * 0.3368% (0.84 0.02 0.02) = 0.000% Distance limit 3.63 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 = 84.5: QG2 VAL 70 - HN VAL 70 3.77 +/- 0.08 100.000% *100.0000% (0.98 4.21 84.48) = 100.000% kept Distance limit 4.06 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 3.61 +/- 0.07 99.493% * 98.4374% (0.55 2.99 61.49) = 99.999% kept QE LYS+ 66 - HD22 ASN 69 9.78 +/- 1.29 0.424% * 0.1496% (0.12 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 69 12.79 +/- 1.69 0.080% * 0.1496% (0.12 0.02 0.02) = 0.000% HB2 ASP- 76 - HD22 ASN 69 24.88 +/- 1.02 0.001% * 0.6719% (0.56 0.02 0.02) = 0.000% HB2 ASN 28 - HD22 ASN 69 21.79 +/- 1.31 0.002% * 0.1037% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 28.78 +/- 0.77 0.000% * 0.4879% (0.41 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 863 (0.86, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 3.29, residual support = 28.0: QG1 VAL 70 - HD22 ASN 69 3.00 +/- 0.75 99.214% * 97.6063% (0.56 3.29 28.01) = 99.996% kept QD1 LEU 123 - HD22 ASN 69 9.07 +/- 1.22 0.415% * 0.5619% (0.53 0.02 0.02) = 0.002% QD1 LEU 71 - HD22 ASN 69 9.75 +/- 0.81 0.149% * 0.5619% (0.53 0.02 0.02) = 0.001% HB3 LEU 63 - HD22 ASN 69 10.16 +/- 0.82 0.132% * 0.3125% (0.30 0.02 0.02) = 0.000% QG1 VAL 18 - HD22 ASN 69 11.91 +/- 0.81 0.051% * 0.5732% (0.54 0.02 0.02) = 0.000% HB3 LEU 104 - HD22 ASN 69 11.91 +/- 1.22 0.039% * 0.3842% (0.36 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 3.01, residual support = 3.01: HA LEU 67 - HN ASN 69 3.30 +/- 0.40 100.000% *100.0000% (0.92 3.01 3.01) = 100.000% kept Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 865 (3.74, 8.82, 114.58 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.95, residual support = 26.8: HD2 PRO 68 - HN ASN 69 2.50 +/- 0.32 99.985% * 99.1805% (0.80 5.95 26.82) = 100.000% kept HA ALA 61 - HN ASN 69 12.02 +/- 0.60 0.013% * 0.3939% (0.95 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 18.46 +/- 0.44 0.001% * 0.2693% (0.65 0.02 0.02) = 0.000% HA VAL 75 - HN ASN 69 19.36 +/- 0.29 0.001% * 0.1563% (0.38 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 866 (3.33, 8.82, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.95, residual support = 26.8: HD3 PRO 68 - HN ASN 69 3.66 +/- 0.30 99.976% * 98.4589% (0.99 5.95 26.82) = 100.000% kept HB2 PHE 59 - HN ASN 69 15.93 +/- 0.54 0.016% * 0.2552% (0.76 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 20.79 +/- 0.42 0.003% * 0.3223% (0.97 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASN 69 21.86 +/- 0.53 0.002% * 0.3223% (0.97 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 24.33 +/- 0.40 0.001% * 0.3332% (1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 25.33 +/- 1.36 0.001% * 0.3083% (0.92 0.02 0.02) = 0.000% Distance limit 4.70 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 = 0.48, support = 0.0198, residual support = 0.0198: HA ALA 64 - HN ASN 69 6.76 +/- 0.53 85.597% * 14.1837% (0.31 0.02 0.02) = 67.803% kept QE LYS+ 66 - HN ASN 69 9.46 +/- 0.80 14.017% * 39.8620% (0.87 0.02 0.02) = 31.205% kept HB3 ASN 35 - HN ASN 69 17.00 +/- 0.70 0.386% * 45.9543% (1.00 0.02 0.02) = 0.992% Distance limit 3.90 A violated in 20 structures by 2.68 A, eliminated. Peak unassigned. Peak 868 (2.17, 8.82, 114.58 ppm): 9 chemical-shift based assignments, quality = 0.154, support = 3.84, residual support = 28.0: HB VAL 70 - HN ASN 69 4.25 +/- 0.28 99.233% * 89.1798% (0.15 3.84 28.01) = 99.991% kept HB2 LYS+ 38 - HN ASN 69 12.98 +/- 0.90 0.133% * 2.9824% (0.99 0.02 0.02) = 0.004% QG GLN 17 - HN ASN 69 10.36 +/- 0.78 0.558% * 0.5955% (0.20 0.02 0.02) = 0.004% QB GLU- 36 - HN ASN 69 15.09 +/- 0.69 0.052% * 0.5270% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ASN 69 21.65 +/- 0.80 0.006% * 2.4094% (0.80 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ASN 69 19.67 +/- 0.41 0.011% * 1.2370% (0.41 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ASN 69 24.60 +/- 0.58 0.003% * 0.8366% (0.28 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 69 28.25 +/- 0.66 0.001% * 1.8251% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ASN 69 24.32 +/- 0.53 0.003% * 0.4072% (0.14 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 869 (2.03, 8.82, 114.58 ppm): 14 chemical-shift based assignments, quality = 0.887, support = 6.03, residual support = 26.8: O HB3 PRO 68 - HN ASN 69 4.30 +/- 0.21 48.800% * 86.3495% (0.99 6.04 26.82) = 87.814% kept HG2 PRO 68 - HN ASN 69 4.29 +/- 0.52 49.566% * 11.7905% (0.14 6.04 26.82) = 12.179% kept QB GLU- 15 - HN ASN 69 8.56 +/- 1.16 1.297% * 0.2096% (0.73 0.02 0.02) = 0.006% HB2 GLN 17 - HN ASN 69 11.96 +/- 0.74 0.123% * 0.2096% (0.73 0.02 0.02) = 0.001% HB2 GLN 30 - HN ASN 69 14.38 +/- 0.90 0.039% * 0.1634% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 15.70 +/- 0.58 0.022% * 0.2504% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HN ASN 69 12.35 +/- 0.52 0.095% * 0.0506% (0.18 0.02 0.02) = 0.000% HB ILE 119 - HN ASN 69 15.50 +/- 0.61 0.024% * 0.1634% (0.57 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 15.91 +/- 1.05 0.021% * 0.1868% (0.65 0.02 0.02) = 0.000% QB GLU- 114 - HN ASN 69 19.01 +/- 0.51 0.007% * 0.0643% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 23.77 +/- 0.53 0.002% * 0.2312% (0.80 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 24.46 +/- 0.68 0.001% * 0.1519% (0.53 0.02 0.02) = 0.000% HB VAL 108 - HN ASN 69 23.83 +/- 0.49 0.002% * 0.0985% (0.34 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASN 69 24.79 +/- 0.55 0.001% * 0.0803% (0.28 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 870 (1.88, 8.82, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.375, support = 5.49, residual support = 26.8: HG3 PRO 68 - HN ASN 69 3.34 +/- 0.39 99.845% * 92.7629% (0.38 5.49 26.82) = 99.999% kept HB3 LYS+ 38 - HN ASN 69 12.68 +/- 0.99 0.047% * 0.8510% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASN 69 12.40 +/- 0.64 0.050% * 0.5457% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASN 69 15.11 +/- 0.63 0.014% * 0.7204% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASN 69 14.06 +/- 0.50 0.022% * 0.4379% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASN 69 16.74 +/- 0.44 0.008% * 0.7204% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASN 69 17.06 +/- 0.47 0.007% * 0.4033% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HN ASN 69 20.53 +/- 0.52 0.002% * 0.8977% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN ASN 69 18.98 +/- 0.56 0.003% * 0.3699% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASN 69 25.98 +/- 0.32 0.001% * 0.6875% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - HN ASN 69 26.05 +/- 0.51 0.001% * 0.5820% (0.65 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASN 69 24.78 +/- 0.87 0.001% * 0.4033% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASN 69 27.82 +/- 0.70 0.000% * 0.6180% (0.69 0.02 0.02) = 0.000% Distance limit 4.19 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 = 4.47, residual support = 28.0: QG1 VAL 70 - HN ASN 69 2.99 +/- 0.40 99.441% * 97.9112% (0.73 4.47 28.01) = 99.998% kept HB3 LEU 63 - HN ASN 69 9.40 +/- 0.65 0.150% * 0.5829% (0.97 0.02 0.02) = 0.001% QD1 LEU 71 - HN ASN 69 8.78 +/- 0.36 0.198% * 0.2940% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HN ASN 69 10.27 +/- 0.51 0.084% * 0.5045% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - HN ASN 69 9.59 +/- 0.98 0.114% * 0.2940% (0.49 0.02 0.02) = 0.000% HB3 LEU 104 - HN ASN 69 13.71 +/- 0.70 0.013% * 0.1195% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 20.67 +/- 0.65 0.001% * 0.2940% (0.49 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 872 (3.75, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.99, residual support = 17.2: HD2 PRO 68 - HN LEU 67 4.33 +/- 0.41 84.774% * 99.0332% (1.00 3.99 17.23) = 99.974% kept HA ALA 61 - HN LEU 67 7.27 +/- 0.17 4.054% * 0.4801% (0.97 0.02 0.02) = 0.023% HA VAL 24 - HE3 TRP 27 6.17 +/- 0.10 10.973% * 0.0213% (0.04 0.02 25.73) = 0.003% HD3 PRO 58 - HN LEU 67 13.30 +/- 0.16 0.111% * 0.1536% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HE3 TRP 27 15.22 +/- 0.49 0.049% * 0.0604% (0.12 0.02 0.02) = 0.000% HD2 PRO 68 - HE3 TRP 27 17.64 +/- 0.88 0.023% * 0.0624% (0.13 0.02 0.02) = 0.000% HA VAL 24 - HN LEU 67 21.92 +/- 0.34 0.005% * 0.1697% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HE3 TRP 27 19.80 +/- 0.50 0.010% * 0.0193% (0.04 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 2 structures by 0.04 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 3.99, residual support = 17.2: HD3 PRO 68 - HN LEU 67 3.41 +/- 0.50 99.808% * 97.1939% (0.76 3.99 17.23) = 99.999% kept HB2 PHE 59 - HN LEU 67 11.05 +/- 0.31 0.132% * 0.2621% (0.41 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 16.29 +/- 0.22 0.011% * 0.4379% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 67 17.33 +/- 0.67 0.008% * 0.6030% (0.95 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 20.17 +/- 1.09 0.003% * 0.6249% (0.98 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 20.08 +/- 0.20 0.003% * 0.5105% (0.80 0.02 0.02) = 0.000% HB3 CYS 53 - HE3 TRP 27 17.26 +/- 0.58 0.009% * 0.0758% (0.12 0.02 0.02) = 0.000% HD3 PRO 68 - HE3 TRP 27 18.00 +/- 0.48 0.007% * 0.0612% (0.10 0.02 0.02) = 0.000% HD3 PRO 93 - HE3 TRP 27 18.16 +/- 0.57 0.006% * 0.0642% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HE3 TRP 27 18.03 +/- 0.88 0.007% * 0.0329% (0.05 0.02 0.02) = 0.000% QB PHE 55 - HE3 TRP 27 20.29 +/- 0.77 0.003% * 0.0550% (0.09 0.02 0.02) = 0.000% HD2 ARG+ 54 - HE3 TRP 27 24.48 +/- 1.03 0.001% * 0.0785% (0.12 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.638, support = 1.26, residual support = 4.43: HA ALA 64 - HN LEU 67 3.23 +/- 0.20 97.844% * 20.2633% (0.65 0.97 3.97) = 92.319% kept QE LYS+ 66 - HN LEU 67 6.22 +/- 0.33 2.087% * 79.0375% (0.53 4.67 9.96) = 7.681% kept HB3 ASN 35 - HE3 TRP 27 11.93 +/- 0.37 0.042% * 0.0675% (0.10 0.02 0.02) = 0.000% HA ALA 64 - HE3 TRP 27 13.22 +/- 0.38 0.023% * 0.0523% (0.08 0.02 0.02) = 0.000% HB3 ASN 35 - HN LEU 67 20.02 +/- 0.36 0.002% * 0.5369% (0.84 0.02 0.02) = 0.000% QE LYS+ 66 - HE3 TRP 27 19.75 +/- 0.41 0.002% * 0.0425% (0.07 0.02 0.02) = 0.000% Distance limit 4.24 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 = 5.07, residual support = 60.5: O HB2 LEU 67 - HN LEU 67 2.63 +/- 0.32 97.579% * 96.8970% (0.61 5.07 60.46) = 99.992% kept HG2 PRO 68 - HN LEU 67 5.38 +/- 0.57 1.702% * 0.4079% (0.65 0.02 17.23) = 0.007% HB VAL 18 - HN LEU 67 8.30 +/- 0.71 0.135% * 0.2151% (0.34 0.02 0.02) = 0.000% HB ILE 19 - HE3 TRP 27 6.80 +/- 0.34 0.470% * 0.0449% (0.07 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 12.15 +/- 0.42 0.012% * 0.3570% (0.57 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 14.16 +/- 0.38 0.005% * 0.6085% (0.97 0.02 0.02) = 0.000% HB2 LEU 115 - HN LEU 67 15.09 +/- 0.52 0.003% * 0.5964% (0.95 0.02 0.02) = 0.000% HB3 GLU- 25 - HE3 TRP 27 9.61 +/- 0.33 0.054% * 0.0157% (0.02 0.02 0.27) = 0.000% HB VAL 18 - HE3 TRP 27 10.82 +/- 0.73 0.028% * 0.0270% (0.04 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 15.90 +/- 0.49 0.002% * 0.3069% (0.49 0.02 0.02) = 0.000% HB2 LEU 67 - HE3 TRP 27 14.23 +/- 0.27 0.005% * 0.0481% (0.08 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 67 20.00 +/- 0.25 0.001% * 0.0973% (0.15 0.02 0.02) = 0.000% HB2 LEU 115 - HE3 TRP 27 20.21 +/- 0.66 0.001% * 0.0750% (0.12 0.02 0.02) = 0.000% HG2 PRO 68 - HE3 TRP 27 19.27 +/- 0.59 0.001% * 0.0513% (0.08 0.02 0.02) = 0.000% QB GLU- 114 - HE3 TRP 27 18.58 +/- 0.48 0.001% * 0.0386% (0.06 0.02 0.02) = 0.000% HG3 PRO 58 - HE3 TRP 27 22.28 +/- 0.56 0.000% * 0.0765% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 67 25.01 +/- 0.48 0.000% * 0.1248% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HE3 TRP 27 23.02 +/- 0.53 0.000% * 0.0122% (0.02 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.94, support = 4.33, residual support = 9.64: QB LYS+ 66 - HN LEU 67 3.17 +/- 0.25 87.506% * 78.1109% (0.95 4.43 9.96) = 96.830% kept QB LYS+ 65 - HN LEU 67 4.57 +/- 0.17 11.349% * 19.7077% (0.76 1.38 0.02) = 3.168% kept HB2 LEU 71 - HN LEU 67 10.60 +/- 0.32 0.067% * 0.2708% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HE3 TRP 27 7.81 +/- 0.72 0.469% * 0.0375% (0.10 0.02 0.02) = 0.000% HB2 LEU 71 - HE3 TRP 27 8.48 +/- 0.96 0.342% * 0.0340% (0.09 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 67 10.67 +/- 1.00 0.076% * 0.1400% (0.38 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 67 10.18 +/- 0.66 0.097% * 0.0830% (0.22 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 12.84 +/- 0.72 0.021% * 0.2986% (0.80 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 17.93 +/- 0.43 0.003% * 0.3696% (0.99 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 17.62 +/- 0.70 0.003% * 0.3235% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HE3 TRP 27 12.12 +/- 0.69 0.030% * 0.0303% (0.08 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 17.33 +/- 0.99 0.003% * 0.2412% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HE3 TRP 27 14.97 +/- 0.66 0.009% * 0.0407% (0.11 0.02 0.02) = 0.000% QB LYS+ 66 - HE3 TRP 27 16.69 +/- 0.25 0.004% * 0.0443% (0.12 0.02 0.02) = 0.000% QB LYS+ 65 - HE3 TRP 27 16.63 +/- 0.40 0.005% * 0.0358% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HE3 TRP 27 18.02 +/- 0.54 0.003% * 0.0465% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 67 21.68 +/- 0.39 0.001% * 0.1400% (0.38 0.02 0.02) = 0.000% HB3 GLN 17 - HE3 TRP 27 14.73 +/- 0.82 0.010% * 0.0104% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 TRP 27 21.71 +/- 0.48 0.001% * 0.0176% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HE3 TRP 27 23.63 +/- 0.91 0.001% * 0.0176% (0.05 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.807, support = 5.37, residual support = 56.4: HG LEU 67 - HN LEU 67 3.84 +/- 0.79 31.605% * 62.7349% (1.00 5.62 60.46) = 72.801% kept O HB3 LEU 67 - HN LEU 67 3.45 +/- 0.51 40.839% * 12.8114% (0.25 4.59 60.46) = 19.211% kept QG LYS+ 66 - HN LEU 67 4.34 +/- 0.11 9.414% * 23.0732% (0.41 5.01 9.96) = 7.976% kept HG LEU 73 - HE3 TRP 27 4.10 +/- 0.43 17.433% * 0.0171% (0.08 0.02 17.07) = 0.011% HG LEU 40 - HN LEU 67 9.74 +/- 0.84 0.085% * 0.2220% (0.99 0.02 0.02) = 0.001% HB3 LEU 40 - HN LEU 67 9.22 +/- 0.99 0.131% * 0.1004% (0.45 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 67 7.49 +/- 0.16 0.370% * 0.0346% (0.15 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 67 11.65 +/- 0.45 0.025% * 0.1538% (0.69 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 12.20 +/- 0.29 0.020% * 0.1358% (0.61 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 67 13.72 +/- 0.78 0.010% * 0.2220% (0.99 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 14.20 +/- 1.26 0.009% * 0.1538% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HE3 TRP 27 13.02 +/- 1.20 0.016% * 0.0279% (0.12 0.02 0.02) = 0.000% HB3 LEU 40 - HE3 TRP 27 13.19 +/- 0.68 0.013% * 0.0126% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 20.71 +/- 1.32 0.001% * 0.1626% (0.73 0.02 0.02) = 0.000% HG LEU 67 - HE3 TRP 27 15.63 +/- 0.89 0.004% * 0.0281% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE3 TRP 27 16.99 +/- 1.08 0.003% * 0.0204% (0.09 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 TRP 27 14.40 +/- 0.68 0.008% * 0.0070% (0.03 0.02 0.02) = 0.000% HB3 LEU 115 - HE3 TRP 27 19.07 +/- 0.73 0.001% * 0.0279% (0.12 0.02 0.02) = 0.000% QB ALA 61 - HE3 TRP 27 14.43 +/- 0.47 0.007% * 0.0043% (0.02 0.02 0.02) = 0.000% QG LYS+ 66 - HE3 TRP 27 17.78 +/- 0.26 0.002% * 0.0116% (0.05 0.02 0.02) = 0.000% QB ALA 120 - HE3 TRP 27 20.58 +/- 0.30 0.001% * 0.0193% (0.09 0.02 0.02) = 0.000% HG LEU 115 - HE3 TRP 27 20.93 +/- 1.30 0.001% * 0.0193% (0.09 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 878 (0.96, 7.34, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.308, support = 4.21, residual support = 60.4: QD1 LEU 67 - HN LEU 67 3.83 +/- 0.35 88.038% * 93.2596% (0.31 4.22 60.46) = 99.945% kept QG2 ILE 119 - HN LEU 67 8.00 +/- 0.55 1.209% * 1.3832% (0.97 0.02 0.02) = 0.020% QD2 LEU 71 - HE3 TRP 27 7.14 +/- 1.83 8.234% * 0.1739% (0.12 0.02 0.02) = 0.017% QD2 LEU 71 - HN LEU 67 8.88 +/- 0.49 0.678% * 1.3832% (0.97 0.02 0.02) = 0.011% QD2 LEU 40 - HN LEU 67 8.76 +/- 0.49 0.702% * 0.3985% (0.28 0.02 0.02) = 0.003% QD1 ILE 103 - HE3 TRP 27 10.58 +/- 0.53 0.230% * 0.1798% (0.13 0.02 0.02) = 0.001% QD1 ILE 103 - HN LEU 67 15.41 +/- 1.01 0.026% * 1.4301% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 67 14.62 +/- 1.14 0.038% * 0.7541% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 74 - HE3 TRP 27 10.16 +/- 0.46 0.290% * 0.0948% (0.07 0.02 0.02) = 0.000% QG2 ILE 103 - HN LEU 67 14.33 +/- 0.54 0.036% * 0.5892% (0.41 0.02 0.02) = 0.000% QD2 LEU 40 - HE3 TRP 27 10.14 +/- 0.56 0.294% * 0.0501% (0.03 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 27 11.81 +/- 0.73 0.126% * 0.0556% (0.04 0.02 0.02) = 0.000% QG2 ILE 103 - HE3 TRP 27 12.35 +/- 0.54 0.090% * 0.0741% (0.05 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 27 17.94 +/- 0.53 0.009% * 0.1739% (0.12 0.02 0.02) = 0.000% Distance limit 4.01 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 = 6.06, residual support = 27.0: O HA LYS+ 65 - HN LYS+ 66 3.56 +/- 0.03 99.581% * 96.5482% (0.61 6.06 26.97) = 99.998% kept HA2 GLY 16 - HN LYS+ 66 9.99 +/- 0.57 0.222% * 0.3607% (0.69 0.02 0.02) = 0.001% HA ALA 120 - HN LYS+ 66 10.98 +/- 0.50 0.121% * 0.5067% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - HN LYS+ 66 13.01 +/- 0.54 0.043% * 0.4709% (0.90 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 14.62 +/- 0.42 0.021% * 0.2973% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 17.45 +/- 0.40 0.007% * 0.4967% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 20.82 +/- 0.26 0.002% * 0.4386% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 21.72 +/- 0.44 0.002% * 0.5204% (0.99 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 24.53 +/- 0.38 0.001% * 0.3607% (0.69 0.02 0.02) = 0.000% Distance limit 4.06 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 = 1.6, residual support = 5.53: HA LEU 63 - HN LYS+ 66 3.37 +/- 0.18 99.997% * 98.5920% (0.99 1.60 5.53) = 100.000% kept HB2 HIS 22 - HN LYS+ 66 22.74 +/- 0.29 0.001% * 0.8519% (0.69 0.02 0.02) = 0.000% HA2 GLY 101 - HN LYS+ 66 21.57 +/- 0.53 0.001% * 0.5560% (0.45 0.02 0.02) = 0.000% Distance limit 4.04 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 = 0.872, support = 3.93, residual support = 17.6: HA ALA 64 - HN LYS+ 66 4.21 +/- 0.19 72.918% * 75.3357% (0.95 3.79 6.74) = 89.734% kept QE LYS+ 66 - HN LYS+ 66 5.04 +/- 0.16 25.786% * 24.3660% (0.22 5.20 112.15) = 10.264% kept HB2 PHE 72 - HN LYS+ 66 8.29 +/- 0.28 1.292% * 0.0936% (0.22 0.02 0.15) = 0.002% HB3 ASN 35 - HN LYS+ 66 22.09 +/- 0.36 0.004% * 0.2047% (0.49 0.02 0.02) = 0.000% Distance limit 4.86 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 = 0.759, support = 5.28, residual support = 84.5: O QB LYS+ 66 - HN LYS+ 66 2.32 +/- 0.10 79.434% * 34.6761% (0.65 4.94 112.15) = 67.538% kept QB LYS+ 65 - HN LYS+ 66 2.92 +/- 0.11 20.551% * 64.4211% (0.99 5.99 26.97) = 32.462% kept HB3 GLN 17 - HN LYS+ 66 10.55 +/- 0.79 0.010% * 0.1142% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 12.55 +/- 0.29 0.003% * 0.2128% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 14.52 +/- 0.53 0.001% * 0.0973% (0.45 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 16.87 +/- 0.52 0.001% * 0.1947% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 18.89 +/- 0.65 0.000% * 0.2166% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 66 18.43 +/- 0.82 0.000% * 0.0670% (0.31 0.02 0.02) = 0.000% Distance limit 2.85 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 = 0.263, support = 4.35, residual support = 96.6: QG LYS+ 66 - HN LYS+ 66 2.61 +/- 0.26 95.635% * 19.4143% (0.15 4.55 112.15) = 84.807% kept HG LEU 67 - HN LYS+ 66 5.41 +/- 1.09 4.277% * 77.7565% (0.87 3.24 9.96) = 15.191% kept QB ALA 120 - HN LYS+ 66 11.04 +/- 0.42 0.019% * 0.5343% (0.97 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 66 11.18 +/- 0.97 0.021% * 0.4433% (0.80 0.02 0.02) = 0.000% HG LEU 40 - HN LYS+ 66 11.47 +/- 0.73 0.016% * 0.4231% (0.76 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 66 12.86 +/- 1.14 0.011% * 0.5343% (0.97 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 66 12.61 +/- 0.80 0.008% * 0.4231% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 66 13.52 +/- 0.32 0.006% * 0.1539% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 66 13.30 +/- 0.43 0.006% * 0.1096% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LYS+ 66 22.20 +/- 1.25 0.000% * 0.2078% (0.38 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.11, residual support = 6.74: QB ALA 64 - HN LYS+ 66 4.46 +/- 0.11 100.000% *100.0000% (0.95 3.11 6.74) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.02 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 6.08, residual support = 159.9: O HA LYS+ 65 - HN LYS+ 65 2.84 +/- 0.03 99.877% * 97.8016% (0.64 6.08 159.93) = 100.000% kept HA2 GLY 16 - HN LYS+ 65 9.18 +/- 0.53 0.094% * 0.3366% (0.67 0.02 0.02) = 0.000% HA ALA 120 - HN LYS+ 65 12.84 +/- 0.50 0.012% * 0.3299% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 14.75 +/- 0.46 0.005% * 0.1974% (0.39 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 16.47 +/- 0.39 0.003% * 0.2256% (0.45 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 65 15.50 +/- 0.37 0.004% * 0.0870% (0.17 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 19.93 +/- 0.50 0.001% * 0.2665% (0.53 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 19.05 +/- 0.31 0.001% * 0.1698% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 65 18.18 +/- 0.36 0.001% * 0.1190% (0.24 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 23.46 +/- 0.39 0.000% * 0.3366% (0.67 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 65 21.71 +/- 0.60 0.001% * 0.0690% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 65 24.19 +/- 0.34 0.000% * 0.0611% (0.12 0.02 0.02) = 0.000% Distance limit 3.46 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 = 4.63, residual support = 26.6: O HA ALA 64 - HN LYS+ 65 3.58 +/- 0.03 96.071% * 99.5761% (0.65 4.63 26.62) = 99.996% kept QE LYS+ 66 - HN LYS+ 65 6.86 +/- 0.30 2.019% * 0.1013% (0.15 0.02 26.97) = 0.002% HB2 PHE 72 - HN LYS+ 65 6.95 +/- 0.37 1.909% * 0.1013% (0.15 0.02 0.02) = 0.002% HB3 ASN 35 - HN LYS+ 65 22.07 +/- 0.45 0.002% * 0.2214% (0.34 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 887 (1.82, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.528, support = 6.63, residual support = 159.9: O QB LYS+ 65 - HN LYS+ 65 2.23 +/- 0.07 98.328% * 97.7039% (0.53 6.63 159.93) = 99.994% kept QB LYS+ 66 - HN LYS+ 65 4.46 +/- 0.18 1.626% * 0.3650% (0.65 0.02 26.97) = 0.006% HB3 GLN 17 - HN LYS+ 65 8.78 +/- 0.82 0.035% * 0.0859% (0.15 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 65 12.15 +/- 0.36 0.004% * 0.2801% (0.50 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 65 11.89 +/- 0.84 0.005% * 0.1448% (0.26 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 14.42 +/- 0.56 0.001% * 0.3089% (0.55 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 15.74 +/- 0.45 0.001% * 0.3824% (0.68 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 18.58 +/- 0.81 0.000% * 0.2496% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 19.55 +/- 0.60 0.000% * 0.3347% (0.60 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 65 19.09 +/- 0.31 0.000% * 0.1448% (0.26 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 888 (1.48, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.137, support = 5.43, residual support = 159.9: HG2 LYS+ 65 - HN LYS+ 65 3.07 +/- 0.39 97.166% * 91.2930% (0.14 5.43 159.93) = 99.971% kept HG LEU 67 - HN LYS+ 65 6.75 +/- 1.03 2.618% * 0.8932% (0.36 0.02 0.02) = 0.026% HB3 LEU 40 - HN LYS+ 65 12.07 +/- 1.08 0.036% * 1.6940% (0.69 0.02 0.02) = 0.001% QB ALA 120 - HN LYS+ 65 12.46 +/- 0.42 0.028% * 1.6060% (0.65 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 65 13.00 +/- 1.15 0.027% * 1.6060% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 65 11.20 +/- 0.45 0.051% * 0.8264% (0.34 0.02 0.02) = 0.000% HG LEU 40 - HN LYS+ 65 12.33 +/- 0.92 0.032% * 0.6980% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 65 12.58 +/- 0.78 0.027% * 0.6980% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 65 15.46 +/- 0.45 0.007% * 0.4233% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 65 15.41 +/- 0.69 0.008% * 0.2620% (0.11 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.203, support = 4.93, residual support = 145.1: HG3 LYS+ 65 - HN LYS+ 65 3.16 +/- 0.39 91.425% * 43.2755% (0.17 5.22 159.93) = 90.630% kept HB2 LEU 63 - HN LYS+ 65 4.90 +/- 0.23 7.994% * 51.1437% (0.50 2.12 1.32) = 9.365% kept HB3 ASP- 44 - HN LYS+ 65 8.94 +/- 0.41 0.217% * 0.5549% (0.58 0.02 0.02) = 0.003% HB VAL 42 - HN LYS+ 65 8.59 +/- 0.44 0.270% * 0.1656% (0.17 0.02 0.02) = 0.001% QB ALA 124 - HN LYS+ 65 13.01 +/- 0.66 0.025% * 0.6284% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 65 14.04 +/- 0.29 0.014% * 0.6584% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 65 13.01 +/- 0.42 0.023% * 0.2050% (0.21 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 65 16.18 +/- 0.98 0.007% * 0.6584% (0.68 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 65 17.66 +/- 0.33 0.003% * 0.6628% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 65 17.50 +/- 1.01 0.004% * 0.3495% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 65 17.67 +/- 0.42 0.003% * 0.2731% (0.28 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 65 20.12 +/- 0.80 0.002% * 0.4029% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LYS+ 65 16.62 +/- 0.59 0.005% * 0.1163% (0.12 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 65 19.67 +/- 0.89 0.002% * 0.2978% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 65 17.62 +/- 0.85 0.004% * 0.1315% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 65 20.21 +/- 0.45 0.002% * 0.2493% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 65 23.41 +/- 0.85 0.001% * 0.2266% (0.24 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 891 (0.40, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 4.63, residual support = 26.6: QB ALA 64 - HN LYS+ 65 2.77 +/- 0.16 100.000% *100.0000% (0.65 4.63 26.62) = 100.000% kept Distance limit 3.43 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 = 7.49: HA ALA 61 - HN ALA 64 3.53 +/- 0.14 99.187% * 95.1123% (0.95 0.75 7.49) = 99.983% kept HD2 PRO 68 - HN ALA 64 8.55 +/- 0.46 0.541% * 2.1470% (0.80 0.02 0.02) = 0.012% HD3 PRO 58 - HN ALA 64 9.68 +/- 0.24 0.244% * 1.7345% (0.65 0.02 0.02) = 0.004% HA VAL 75 - HN ALA 64 13.82 +/- 0.33 0.029% * 1.0063% (0.38 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.85, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 4.23, residual support = 20.7: O HA ALA 64 - HN ALA 64 2.82 +/- 0.03 97.883% * 99.5360% (0.95 4.23 20.74) = 99.998% kept HB2 PHE 72 - HN ALA 64 5.59 +/- 0.43 1.894% * 0.1108% (0.22 0.02 41.16) = 0.002% QE LYS+ 66 - HN ALA 64 7.82 +/- 0.32 0.223% * 0.1108% (0.22 0.02 6.74) = 0.000% HB3 ASN 35 - HN ALA 64 20.68 +/- 0.48 0.001% * 0.2423% (0.49 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.873, support = 4.69, residual support = 24.9: QB LYS+ 65 - HN ALA 64 4.44 +/- 0.15 66.882% * 82.4580% (0.92 4.88 26.62) = 91.453% kept QB LYS+ 66 - HN ALA 64 5.05 +/- 0.23 31.884% * 16.1543% (0.34 2.59 6.74) = 8.541% kept HB3 GLN 17 - HN ALA 64 9.55 +/- 0.36 0.692% * 0.3055% (0.84 0.02 1.22) = 0.004% HB2 LEU 71 - HN ALA 64 11.11 +/- 0.36 0.279% * 0.3460% (0.95 0.02 0.02) = 0.002% HG2 PRO 93 - HN ALA 64 13.87 +/- 0.47 0.073% * 0.2218% (0.61 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 64 12.60 +/- 0.42 0.130% * 0.0724% (0.20 0.02 0.02) = 0.000% QB LYS+ 102 - HN ALA 64 17.87 +/- 0.52 0.016% * 0.3055% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ALA 64 15.54 +/- 0.60 0.037% * 0.0724% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN ALA 64 21.02 +/- 0.61 0.006% * 0.0641% (0.18 0.02 0.02) = 0.000% Distance limit 4.64 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 = 6.73, residual support = 54.0: HB2 LEU 63 - HN ALA 64 2.77 +/- 0.21 96.252% * 96.5813% (0.73 6.73 54.05) = 99.994% kept HG3 LYS+ 65 - HN ALA 64 5.26 +/- 0.50 2.436% * 0.0985% (0.25 0.02 26.62) = 0.003% HB3 ASP- 44 - HN ALA 64 6.56 +/- 0.48 0.641% * 0.3301% (0.84 0.02 0.02) = 0.002% HB VAL 42 - HN ALA 64 6.56 +/- 0.40 0.594% * 0.0985% (0.25 0.02 0.02) = 0.001% HB3 PRO 93 - HN ALA 64 12.03 +/- 0.36 0.016% * 0.3917% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 64 13.34 +/- 0.59 0.009% * 0.3739% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 64 11.19 +/- 0.42 0.024% * 0.1220% (0.31 0.02 0.58) = 0.000% HG LEU 98 - HN ALA 64 14.02 +/- 1.03 0.007% * 0.3917% (0.99 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 64 15.69 +/- 0.31 0.003% * 0.3943% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 64 15.24 +/- 1.08 0.004% * 0.2079% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 64 16.52 +/- 0.45 0.002% * 0.1625% (0.41 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 17.99 +/- 0.76 0.001% * 0.2397% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 17.86 +/- 0.82 0.002% * 0.1772% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 64 15.34 +/- 0.52 0.004% * 0.0692% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 64 18.29 +/- 0.59 0.001% * 0.1483% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 64 16.72 +/- 0.76 0.002% * 0.0782% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 64 21.52 +/- 0.78 0.000% * 0.1348% (0.34 0.02 0.02) = 0.000% Distance limit 3.77 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 = 6.89, residual support = 54.0: HG LEU 63 - HN ALA 64 4.25 +/- 0.95 93.445% * 98.6128% (0.53 6.89 54.05) = 99.992% kept QD1 ILE 119 - HN ALA 64 7.17 +/- 0.47 6.263% * 0.1076% (0.20 0.02 0.02) = 0.007% HG3 LYS+ 112 - HN ALA 64 15.28 +/- 0.63 0.065% * 0.5019% (0.92 0.02 0.02) = 0.000% HB2 LEU 104 - HN ALA 64 13.65 +/- 0.51 0.128% * 0.2438% (0.45 0.02 0.02) = 0.000% QG2 VAL 108 - HN ALA 64 14.83 +/- 0.56 0.075% * 0.3298% (0.61 0.02 0.02) = 0.000% QG2 VAL 24 - HN ALA 64 18.13 +/- 0.34 0.024% * 0.2041% (0.38 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 3 structures by 0.13 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.83, residual support = 54.0: HB3 LEU 63 - HN ALA 64 3.42 +/- 0.48 92.914% * 99.3418% (0.97 6.83 54.05) = 99.989% kept QG1 VAL 18 - HN ALA 64 5.88 +/- 0.37 4.912% * 0.1586% (0.53 0.02 7.96) = 0.008% QG1 VAL 70 - HN ALA 64 7.13 +/- 0.60 1.474% * 0.1239% (0.41 0.02 0.02) = 0.002% QD1 LEU 123 - HN ALA 64 8.52 +/- 0.47 0.531% * 0.0671% (0.22 0.02 0.02) = 0.000% QD1 LEU 71 - HN ALA 64 10.89 +/- 0.66 0.153% * 0.0671% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN ALA 64 15.38 +/- 0.67 0.016% * 0.2414% (0.80 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.03 A, kept. Peak 898 (0.57, 6.46, 118.53 ppm): 8 chemical-shift based assignments, quality = 0.796, support = 6.19, residual support = 54.1: QD2 LEU 63 - HN ALA 64 4.43 +/- 0.28 41.409% * 60.4939% (1.00 5.81 54.05) = 52.924% kept QD1 LEU 63 - HN ALA 64 4.21 +/- 0.46 57.140% * 38.9923% (0.57 6.61 54.05) = 47.073% kept QD2 LEU 115 - HN ALA 64 8.74 +/- 0.42 0.762% * 0.0519% (0.25 0.02 0.02) = 0.001% QG2 VAL 41 - HN ALA 64 10.40 +/- 0.36 0.279% * 0.1263% (0.61 0.02 0.02) = 0.001% QD1 LEU 73 - HN ALA 64 10.73 +/- 0.37 0.230% * 0.1179% (0.57 0.02 0.58) = 0.001% QD2 LEU 98 - HN ALA 64 12.09 +/- 0.88 0.123% * 0.0856% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 15.13 +/- 1.65 0.035% * 0.0856% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 64 15.91 +/- 0.62 0.022% * 0.0464% (0.22 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.23, residual support = 20.7: O QB ALA 64 - HN ALA 64 2.02 +/- 0.06 100.000% *100.0000% (0.95 4.23 20.74) = 100.000% kept Distance limit 3.07 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 3.59 +/- 0.03 99.949% * 99.3634% (0.97 5.25 42.51) = 100.000% kept HA SER 117 - HN LEU 63 12.87 +/- 0.39 0.048% * 0.1613% (0.41 0.02 0.02) = 0.000% HB THR 26 - HN LEU 63 21.52 +/- 0.43 0.002% * 0.3141% (0.80 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 25.24 +/- 0.50 0.001% * 0.1613% (0.41 0.02 0.02) = 0.000% Distance limit 4.14 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 = 11.0: HA PHE 60 - HN LEU 63 3.37 +/- 0.14 99.768% * 92.4872% (0.69 1.50 10.96) = 99.997% kept QB SER 117 - HN LEU 63 12.41 +/- 0.38 0.043% * 1.7794% (0.99 0.02 0.02) = 0.001% HA ALA 120 - HN LEU 63 10.60 +/- 0.43 0.114% * 0.6124% (0.34 0.02 0.02) = 0.001% HA LYS+ 121 - HN LEU 63 12.44 +/- 0.34 0.042% * 1.3720% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN LEU 63 13.74 +/- 0.38 0.023% * 1.2332% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 17.08 +/- 0.19 0.006% * 1.4995% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 18.59 +/- 0.39 0.004% * 1.0164% (0.57 0.02 0.02) = 0.000% Distance limit 4.08 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 = 243.1: O HA LEU 63 - HN LEU 63 2.80 +/- 0.03 99.999% * 99.6052% (0.76 7.54 243.06) = 100.000% kept HA2 GLY 101 - HN LEU 63 21.27 +/- 0.43 0.001% * 0.2769% (0.80 0.02 0.02) = 0.000% HB2 HIS 22 - HN LEU 63 20.98 +/- 0.46 0.001% * 0.1179% (0.34 0.02 0.02) = 0.000% Distance limit 3.53 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 3.30 +/- 0.39 99.968% * 99.7495% (0.98 5.25 42.51) = 100.000% kept HB2 PRO 52 - HN LEU 63 14.57 +/- 0.42 0.016% * 0.1738% (0.45 0.02 0.02) = 0.000% QB ASP- 113 - HN LEU 63 14.61 +/- 0.37 0.016% * 0.0767% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 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 2.99 +/- 0.31 99.986% * 98.9533% (0.95 5.25 42.51) = 100.000% kept HG3 MET 96 - HN LEU 63 13.85 +/- 0.42 0.012% * 0.3679% (0.92 0.02 0.02) = 0.000% HG2 GLU- 36 - HN LEU 63 23.40 +/- 1.62 0.001% * 0.2894% (0.73 0.02 0.02) = 0.000% HB3 ASP- 86 - HN LEU 63 23.35 +/- 0.77 0.001% * 0.2256% (0.57 0.02 0.02) = 0.000% HG2 GLU- 29 - HN LEU 63 24.44 +/- 0.87 0.000% * 0.1638% (0.41 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 905 (1.35, 7.59, 120.97 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.93, residual support = 243.1: O HB2 LEU 63 - HN LEU 63 2.13 +/- 0.11 99.668% * 97.0842% (0.73 7.93 243.06) = 99.999% kept HB3 ASP- 44 - HN LEU 63 6.83 +/- 0.43 0.110% * 0.2816% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 63 6.37 +/- 0.49 0.165% * 0.0841% (0.25 0.02 1.32) = 0.000% HB VAL 42 - HN LEU 63 8.01 +/- 0.44 0.041% * 0.0841% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 11.05 +/- 0.29 0.005% * 0.3341% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 12.69 +/- 0.50 0.002% * 0.3189% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 14.87 +/- 0.92 0.001% * 0.3341% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 63 13.20 +/- 0.45 0.002% * 0.1040% (0.31 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 16.16 +/- 0.35 0.001% * 0.3363% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 14.82 +/- 0.89 0.001% * 0.1773% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 63 14.09 +/- 0.39 0.001% * 0.1386% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 63 16.49 +/- 0.52 0.000% * 0.1265% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 19.20 +/- 0.75 0.000% * 0.2044% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 63 16.41 +/- 0.50 0.001% * 0.0590% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 19.77 +/- 0.77 0.000% * 0.1511% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 63 19.08 +/- 0.75 0.000% * 0.0667% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 63 21.99 +/- 0.75 0.000% * 0.1150% (0.34 0.02 0.02) = 0.000% Distance limit 3.32 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 = 7.53, residual support = 243.1: HG LEU 63 - HN LEU 63 3.23 +/- 0.51 99.716% * 99.5014% (1.00 7.53 243.06) = 100.000% kept QG1 VAL 107 - HN LEU 63 9.37 +/- 0.42 0.246% * 0.0464% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LEU 63 12.90 +/- 0.60 0.035% * 0.1924% (0.73 0.02 0.02) = 0.000% QG2 VAL 24 - HN LEU 63 19.45 +/- 0.27 0.003% * 0.2598% (0.98 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 7 structures by 0.20 A, kept. Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.57, residual support = 243.1: O HB3 LEU 63 - HN LEU 63 3.37 +/- 0.15 97.596% * 99.4059% (0.97 7.57 243.06) = 99.998% kept QG1 VAL 18 - HN LEU 63 7.72 +/- 0.36 0.712% * 0.1432% (0.53 0.02 0.02) = 0.001% QD1 LEU 123 - HN LEU 63 7.17 +/- 0.38 1.132% * 0.0606% (0.22 0.02 0.02) = 0.001% QG1 VAL 70 - HN LEU 63 8.26 +/- 0.49 0.511% * 0.1119% (0.41 0.02 0.02) = 0.001% QG1 VAL 108 - HN LEU 63 14.51 +/- 0.54 0.016% * 0.2179% (0.80 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 63 12.95 +/- 0.67 0.033% * 0.0606% (0.22 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.871, support = 6.98, residual support = 243.1: QD1 LEU 63 - HN LEU 63 3.56 +/- 0.17 58.975% * 48.1429% (0.90 6.58 243.06) = 58.356% kept QD2 LEU 63 - HN LEU 63 3.76 +/- 0.80 39.426% * 51.3864% (0.84 7.54 243.06) = 41.641% kept QD2 LEU 115 - HN LEU 63 6.59 +/- 0.44 1.460% * 0.0924% (0.57 0.02 0.02) = 0.003% QD1 LEU 73 - HN LEU 63 12.49 +/- 0.41 0.031% * 0.1464% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 63 11.76 +/- 0.42 0.043% * 0.0454% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 63 12.77 +/- 0.57 0.028% * 0.0504% (0.31 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 63 12.99 +/- 0.95 0.025% * 0.0252% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 17.18 +/- 0.61 0.005% * 0.0859% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 63 16.38 +/- 1.61 0.007% * 0.0252% (0.15 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 909 (2.65, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 3.84, residual support = 41.0: O HB2 ASP- 62 - HN ASP- 62 2.79 +/- 0.53 99.981% * 99.6576% (0.84 3.84 41.03) = 100.000% kept HB2 PRO 52 - HN ASP- 62 13.82 +/- 0.46 0.012% * 0.2375% (0.39 0.02 0.02) = 0.000% QB ASP- 113 - HN ASP- 62 14.82 +/- 0.31 0.007% * 0.1048% (0.17 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 1 structures by 0.08 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 2.43 +/- 0.45 99.997% * 98.5738% (0.82 3.84 41.03) = 100.000% kept HG3 MET 96 - HN ASP- 62 15.77 +/- 0.41 0.002% * 0.5012% (0.80 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 25.43 +/- 1.71 0.000% * 0.3943% (0.63 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 24.75 +/- 0.71 0.000% * 0.3074% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 62 25.89 +/- 0.91 0.000% * 0.2232% (0.35 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.329, support = 0.0187, residual support = 0.0187: QB LYS+ 66 - HN ASP- 62 5.96 +/- 0.21 92.400% * 5.0993% (0.32 0.02 0.02) = 88.077% kept HG LEU 123 - HN ASP- 62 11.21 +/- 0.63 2.266% * 12.8527% (0.82 0.02 0.02) = 5.443% kept HG3 PRO 68 - HN ASP- 62 12.81 +/- 0.49 0.990% * 8.7895% (0.56 0.02 0.02) = 1.627% HG2 ARG+ 54 - HN ASP- 62 12.81 +/- 0.57 0.980% * 7.6923% (0.49 0.02 0.02) = 1.409% HB3 ASP- 105 - HN ASP- 62 13.23 +/- 0.51 0.795% * 7.1484% (0.45 0.02 0.02) = 1.062% HB3 PRO 52 - HN ASP- 62 15.30 +/- 0.40 0.330% * 12.8527% (0.82 0.02 0.02) = 0.794% HG2 PRO 93 - HN ASP- 62 12.28 +/- 0.51 1.245% * 2.3795% (0.15 0.02 0.02) = 0.554% HB VAL 41 - HN ASP- 62 16.35 +/- 0.36 0.225% * 7.6923% (0.49 0.02 0.02) = 0.323% QB LYS+ 106 - HN ASP- 62 14.61 +/- 0.47 0.443% * 3.3879% (0.21 0.02 0.02) = 0.281% HG12 ILE 103 - HN ASP- 62 18.88 +/- 0.77 0.098% * 9.8662% (0.63 0.02 0.02) = 0.180% HB ILE 103 - HN ASP- 62 20.11 +/- 0.47 0.064% * 8.2409% (0.52 0.02 0.02) = 0.099% QB LYS+ 33 - HN ASP- 62 19.05 +/- 0.56 0.089% * 5.5858% (0.35 0.02 0.02) = 0.093% HB3 GLN 90 - HN ASP- 62 21.84 +/- 0.64 0.040% * 4.6346% (0.29 0.02 0.02) = 0.034% QB LYS+ 81 - HN ASP- 62 22.06 +/- 0.48 0.036% * 3.7777% (0.24 0.02 0.02) = 0.026% Distance limit 4.38 A violated in 20 structures by 1.56 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 2.86 +/- 0.17 96.851% * 94.7960% (0.80 2.79 8.33) = 99.984% kept QG LYS+ 66 - HN ASP- 62 5.21 +/- 0.48 3.009% * 0.4468% (0.52 0.02 0.02) = 0.015% HB3 LEU 67 - HN ASP- 62 9.82 +/- 0.66 0.065% * 0.5898% (0.69 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.50 +/- 0.33 0.044% * 0.7366% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 13.27 +/- 0.38 0.011% * 0.3585% (0.42 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 15.43 +/- 0.50 0.004% * 0.7301% (0.85 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 14.42 +/- 0.36 0.006% * 0.3028% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 15.27 +/- 0.69 0.005% * 0.3875% (0.45 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 20.26 +/- 1.23 0.001% * 0.7349% (0.86 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 16.31 +/- 0.37 0.003% * 0.1837% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.72 +/- 1.29 0.001% * 0.5060% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.91 +/- 1.30 0.000% * 0.2273% (0.27 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.847, support = 1.59, residual support = 3.23: QB LYS+ 65 - HN LEU 63 4.63 +/- 0.21 47.008% * 54.9126% (0.76 1.93 1.32) = 54.514% kept QB LYS+ 66 - HN LEU 63 4.55 +/- 0.24 52.060% * 41.3660% (0.95 1.18 5.53) = 45.479% kept HG LEU 123 - HN LEU 63 10.12 +/- 0.74 0.466% * 0.2790% (0.38 0.02 0.02) = 0.003% HG2 PRO 93 - HN LEU 63 12.61 +/- 0.48 0.113% * 0.7369% (0.99 0.02 0.02) = 0.002% HB2 LEU 71 - HN LEU 63 13.48 +/- 0.37 0.075% * 0.5398% (0.73 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 14.19 +/- 0.37 0.056% * 0.5953% (0.80 0.02 0.02) = 0.001% HB3 GLN 17 - HN LEU 63 11.89 +/- 0.57 0.164% * 0.1655% (0.22 0.02 0.02) = 0.001% HG12 ILE 103 - HN LEU 63 16.75 +/- 0.78 0.021% * 0.4809% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 63 18.24 +/- 0.48 0.012% * 0.6449% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 63 16.17 +/- 0.38 0.025% * 0.2790% (0.38 0.02 0.02) = 0.000% Distance limit 4.69 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 = 4.87, residual support = 40.8: O HA PHE 60 - HN ALA 61 3.63 +/- 0.01 99.825% * 97.5606% (0.69 4.87 40.84) = 99.999% kept HB THR 94 - HN ALA 61 13.07 +/- 0.35 0.047% * 0.4004% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 61 13.49 +/- 0.20 0.038% * 0.4869% (0.84 0.02 0.02) = 0.000% QB SER 117 - HN ALA 61 14.19 +/- 0.21 0.028% * 0.5778% (0.99 0.02 0.02) = 0.000% HA ALA 120 - HN ALA 61 13.88 +/- 0.27 0.032% * 0.1988% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 15.92 +/- 0.19 0.014% * 0.4455% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 15.86 +/- 0.40 0.015% * 0.3300% (0.57 0.02 0.02) = 0.000% Distance limit 4.25 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 = 2.78, residual support = 18.0: O HA ALA 61 - HN ALA 61 2.81 +/- 0.03 97.898% * 98.6313% (0.95 2.78 18.02) = 99.989% kept HD3 PRO 58 - HN ALA 61 5.35 +/- 0.12 2.084% * 0.4857% (0.65 0.02 0.75) = 0.010% HD2 PRO 68 - HN ALA 61 13.02 +/- 0.52 0.010% * 0.6012% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 61 13.70 +/- 0.42 0.007% * 0.2818% (0.38 0.02 0.02) = 0.000% Distance limit 3.55 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 = 4.84, residual support = 40.8: HB2 PHE 60 - HN ALA 61 2.58 +/- 0.17 99.939% * 99.4612% (0.84 4.84 40.84) = 100.000% kept HB THR 46 - HN ALA 61 9.05 +/- 0.44 0.060% * 0.0974% (0.20 0.02 0.02) = 0.000% HB2 TRP 87 - HN ALA 61 17.42 +/- 0.29 0.001% * 0.4414% (0.90 0.02 0.02) = 0.000% Distance limit 3.71 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 = 4.87, residual support = 40.8: HB3 PHE 60 - HN ALA 61 3.89 +/- 0.10 99.924% * 99.1716% (0.98 4.87 40.84) = 100.000% kept HB2 PHE 97 - HN ALA 61 14.25 +/- 0.27 0.042% * 0.1707% (0.41 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 61 16.41 +/- 1.04 0.020% * 0.3602% (0.87 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 61 17.66 +/- 0.52 0.012% * 0.1558% (0.38 0.02 0.02) = 0.000% HB2 ASN 35 - HN ALA 61 23.31 +/- 0.58 0.002% * 0.1416% (0.34 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 918 (1.44, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 4.03, residual support = 18.0: O QB ALA 61 - HN ALA 61 2.00 +/- 0.07 99.927% * 95.4946% (0.73 4.03 18.02) = 100.000% kept QG LYS+ 66 - HN ALA 61 7.40 +/- 0.46 0.041% * 0.6392% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 9.31 +/- 0.59 0.011% * 0.3955% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 9.37 +/- 0.31 0.010% * 0.3174% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 11.00 +/- 0.74 0.004% * 0.5657% (0.87 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 11.11 +/- 1.00 0.004% * 0.3174% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 13.54 +/- 0.43 0.001% * 0.6464% (0.99 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 15.07 +/- 1.00 0.001% * 0.3955% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 61 14.58 +/- 0.54 0.001% * 0.2681% (0.41 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 18.32 +/- 1.28 0.000% * 0.3431% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 24.19 +/- 1.20 0.000% * 0.6169% (0.95 0.02 0.02) = 0.000% Distance limit 2.92 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 = 37.7: HD3 PRO 58 - HN PHE 59 2.33 +/- 0.03 99.870% * 99.4967% (0.76 6.07 37.72) = 100.000% kept HA ALA 61 - HN PHE 59 7.07 +/- 0.07 0.128% * 0.1141% (0.26 0.02 0.21) = 0.000% HA VAL 75 - HN PHE 59 16.33 +/- 0.42 0.001% * 0.3229% (0.74 0.02 0.02) = 0.000% HD2 PRO 68 - HN PHE 59 15.16 +/- 0.57 0.001% * 0.0662% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 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 2.43 +/- 0.17 99.565% * 98.1859% (0.76 4.37 55.04) = 99.998% kept QB PHE 55 - HN PHE 59 6.34 +/- 0.29 0.359% * 0.4286% (0.73 0.02 0.02) = 0.002% HB3 CYS 53 - HN PHE 59 9.08 +/- 0.65 0.042% * 0.3112% (0.53 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN PHE 59 10.25 +/- 0.88 0.021% * 0.2748% (0.47 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 11.47 +/- 0.27 0.010% * 0.3930% (0.67 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 14.05 +/- 0.52 0.003% * 0.4064% (0.69 0.02 0.02) = 0.000% Distance limit 3.21 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 2.28 +/- 0.16 99.977% * 99.8372% (0.67 4.98 55.04) = 100.000% kept HB2 PHE 95 - HN PHE 59 9.37 +/- 0.38 0.022% * 0.0713% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 59 17.53 +/- 0.23 0.001% * 0.0915% (0.15 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 923 (2.38, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.192, support = 6.27, residual support = 37.7: O HB2 PRO 58 - HN PHE 59 4.07 +/- 0.04 99.360% * 95.4400% (0.19 6.27 37.72) = 99.993% kept HB2 GLN 116 - HN PHE 59 9.70 +/- 0.50 0.575% * 1.0204% (0.64 0.02 0.02) = 0.006% HB3 PHE 97 - HN PHE 59 14.26 +/- 0.33 0.054% * 0.8391% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 59 20.02 +/- 0.79 0.007% * 0.9782% (0.62 0.02 0.02) = 0.000% HB2 GLU- 100 - HN PHE 59 24.94 +/- 0.69 0.002% * 1.1277% (0.71 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 59 24.66 +/- 0.66 0.002% * 0.5946% (0.38 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.08, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.756, support = 6.27, residual support = 37.7: HG2 PRO 58 - HN PHE 59 2.70 +/- 0.39 99.730% * 98.7214% (0.76 6.27 37.72) = 100.000% kept HB2 PRO 93 - HN PHE 59 9.03 +/- 0.24 0.131% * 0.1322% (0.32 0.02 0.02) = 0.000% HG3 PRO 52 - HN PHE 59 11.66 +/- 0.46 0.022% * 0.3151% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN PHE 59 9.11 +/- 0.25 0.108% * 0.0563% (0.14 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 59 14.76 +/- 0.34 0.006% * 0.0435% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HN PHE 59 17.10 +/- 0.78 0.002% * 0.0894% (0.21 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 23.40 +/- 1.45 0.000% * 0.3207% (0.77 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 31.20 +/- 2.62 0.000% * 0.3215% (0.77 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 925 (1.90, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.692, support = 6.27, residual support = 37.7: O HB3 PRO 58 - HN PHE 59 3.03 +/- 0.07 98.152% * 98.7979% (0.69 6.27 37.72) = 99.998% kept HB ILE 56 - HN PHE 59 5.90 +/- 0.07 1.828% * 0.0877% (0.19 0.02 18.65) = 0.002% HB2 MET 92 - HN PHE 59 14.32 +/- 0.40 0.009% * 0.2553% (0.56 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 59 14.11 +/- 0.48 0.010% * 0.0877% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 20.90 +/- 0.44 0.001% * 0.1991% (0.44 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 23.12 +/- 1.70 0.001% * 0.1850% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 59 25.63 +/- 0.53 0.000% * 0.1320% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 31.51 +/- 2.47 0.000% * 0.2553% (0.56 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 926 (1.71, 7.25, 119.50 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 4.03, residual support = 18.6: QG1 ILE 56 - HN PHE 59 4.23 +/- 0.08 99.535% * 97.6061% (0.67 4.03 18.65) = 99.999% kept HB3 MET 92 - HN PHE 59 12.79 +/- 0.30 0.133% * 0.2501% (0.35 0.02 0.02) = 0.000% QD LYS+ 106 - HN PHE 59 15.18 +/- 0.91 0.050% * 0.4467% (0.62 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN PHE 59 13.16 +/- 0.44 0.112% * 0.1903% (0.26 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 16.64 +/- 0.59 0.028% * 0.3383% (0.47 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 59 17.46 +/- 0.27 0.020% * 0.4659% (0.64 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 59 13.71 +/- 0.45 0.088% * 0.0861% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 19.00 +/- 0.42 0.012% * 0.4263% (0.59 0.02 0.02) = 0.000% HB ILE 89 - HN PHE 59 17.23 +/- 0.33 0.022% * 0.1903% (0.26 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.333, support = 0.0195, residual support = 1.95: HA ALA 61 - HN ALA 57 8.53 +/- 0.19 98.639% * 14.7090% (0.34 0.02 2.00) = 97.562% kept HD2 PRO 68 - HN ALA 57 18.49 +/- 0.55 0.972% * 22.6869% (0.53 0.02 0.02) = 1.483% HA VAL 24 - HN ALA 57 22.59 +/- 0.56 0.292% * 41.6148% (0.97 0.02 0.02) = 0.818% HA LYS+ 38 - HN ALA 57 27.08 +/- 0.38 0.097% * 20.9893% (0.49 0.02 0.02) = 0.137% Distance limit 3.57 A violated in 20 structures by 4.97 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 5.69 +/- 0.59 65.293% * 30.3140% (0.34 0.02 0.02) = 62.832% kept HD2 ARG+ 54 - HN ALA 57 6.67 +/- 0.79 29.587% * 36.5352% (0.41 0.02 0.02) = 34.315% kept HD3 PRO 93 - HN ALA 57 8.90 +/- 0.44 5.034% * 17.5871% (0.20 0.02 0.02) = 2.811% kept HD3 PRO 68 - HN ALA 57 17.39 +/- 0.51 0.085% * 15.5637% (0.18 0.02 0.02) = 0.042% Distance limit 4.53 A violated in 17 structures by 0.78 A, eliminated. Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.496, support = 4.57, residual support = 25.0: HB ILE 56 - HN ALA 57 4.17 +/- 0.06 83.625% * 23.6557% (0.25 4.79 25.55) = 61.932% kept HB3 PRO 58 - HN ALA 57 5.49 +/- 0.05 16.193% * 75.0886% (0.90 4.23 24.03) = 38.067% kept HB2 MET 92 - HN ALA 57 12.36 +/- 0.64 0.132% * 0.2877% (0.73 0.02 0.02) = 0.001% HB3 MET 96 - HN ALA 57 14.93 +/- 0.57 0.041% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 57 21.63 +/- 0.54 0.004% * 0.2243% (0.57 0.02 0.02) = 0.000% HB3 GLU- 14 - HN ALA 57 24.03 +/- 1.70 0.003% * 0.2085% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 57 28.39 +/- 0.50 0.001% * 0.1487% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN ALA 57 32.84 +/- 2.39 0.000% * 0.2877% (0.73 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 930 (1.64, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.58, residual support = 23.2: O QB ALA 57 - HN ALA 57 2.09 +/- 0.01 99.988% * 97.7412% (0.92 4.58 23.20) = 100.000% kept HD2 LYS+ 74 - HN ALA 57 10.68 +/- 0.77 0.006% * 0.4584% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 57 11.70 +/- 0.57 0.003% * 0.2251% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 57 14.48 +/- 0.26 0.001% * 0.4148% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 15.98 +/- 0.33 0.001% * 0.2433% (0.53 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 18.33 +/- 0.58 0.000% * 0.2992% (0.65 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 57 20.94 +/- 0.59 0.000% * 0.1901% (0.41 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 23.11 +/- 0.99 0.000% * 0.2992% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 57 27.23 +/- 0.42 0.000% * 0.1286% (0.28 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 931 (1.26, 7.41, 127.14 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.66, residual support = 25.6: QG2 ILE 56 - HN ALA 57 3.58 +/- 0.10 99.847% * 97.1287% (0.87 4.66 25.55) = 100.000% kept QB ALA 91 - HN ALA 57 13.16 +/- 1.00 0.053% * 0.4640% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 57 11.93 +/- 0.72 0.079% * 0.2156% (0.45 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 18.96 +/- 0.44 0.005% * 0.4640% (0.97 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 19.06 +/- 0.33 0.004% * 0.3303% (0.69 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 19.20 +/- 0.66 0.004% * 0.3303% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 57 19.86 +/- 0.50 0.004% * 0.1977% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 57 20.62 +/- 0.39 0.003% * 0.1640% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 24.39 +/- 0.59 0.001% * 0.2340% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 29.96 +/- 0.57 0.000% * 0.4713% (0.98 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 932 (2.88, 7.68, 113.30 ppm): 5 chemical-shift based assignments, quality = 0.363, support = 3.63, residual support = 61.5: O HB2 ASN 69 - HD21 ASN 69 2.50 +/- 0.15 99.966% * 98.2919% (0.36 3.63 61.49) = 100.000% kept QE LYS+ 66 - HD21 ASN 69 10.41 +/- 1.25 0.032% * 0.6988% (0.47 0.02 0.02) = 0.000% HB3 ASN 35 - HD21 ASN 69 16.12 +/- 1.75 0.002% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 24.46 +/- 0.97 0.000% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 69 28.43 +/- 0.84 0.000% * 0.1291% (0.09 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 933 (0.88, 7.68, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 4.15, residual support = 28.0: QG1 VAL 70 - HD21 ASN 69 3.14 +/- 0.86 99.196% * 97.4978% (0.32 4.15 28.01) = 99.997% kept HB3 LEU 63 - HD21 ASN 69 10.51 +/- 0.94 0.144% * 0.8296% (0.56 0.02 0.02) = 0.001% QD1 LEU 123 - HD21 ASN 69 9.97 +/- 1.28 0.292% * 0.2830% (0.19 0.02 0.02) = 0.001% QD1 LEU 71 - HD21 ASN 69 8.96 +/- 0.89 0.285% * 0.2830% (0.19 0.02 0.02) = 0.001% QG1 VAL 18 - HD21 ASN 69 11.45 +/- 0.78 0.081% * 0.5699% (0.39 0.02 0.02) = 0.000% QG1 VAL 108 - HD21 ASN 69 21.03 +/- 0.94 0.002% * 0.5367% (0.36 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.37, 7.68, 113.30 ppm): 7 chemical-shift based assignments, quality = 0.354, support = 0.0197, residual support = 0.0197: HA LEU 123 - HD21 ASN 69 11.22 +/- 1.40 18.813% * 14.3693% (0.39 0.02 0.02) = 35.265% kept HA LYS+ 99 - HD21 ASN 69 10.98 +/- 1.66 11.906% * 19.7883% (0.53 0.02 0.02) = 30.736% kept HA LEU 40 - HD21 ASN 69 8.40 +/- 1.64 63.497% * 2.8311% (0.08 0.02 0.02) = 23.451% kept HA ASN 35 - HD21 ASN 69 13.91 +/- 1.86 2.908% * 17.4728% (0.47 0.02 0.02) = 6.627% kept HA PHE 59 - HD21 ASN 69 15.47 +/- 0.91 2.286% * 8.6000% (0.23 0.02 0.02) = 2.564% kept HA ILE 56 - HD21 ASN 69 20.00 +/- 0.82 0.445% * 16.7505% (0.45 0.02 0.02) = 0.972% HA ASP- 113 - HD21 ASN 69 24.01 +/- 0.89 0.146% * 20.1881% (0.54 0.02 0.02) = 0.385% Distance limit 4.87 A violated in 20 structures by 2.81 A, eliminated. Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.42, residual support = 15.0: QB PHE 55 - HN ILE 56 3.07 +/- 0.33 90.832% * 97.7630% (0.97 4.42 14.97) = 99.957% kept HB3 CYS 53 - HN ILE 56 5.10 +/- 0.24 5.250% * 0.4420% (0.97 0.02 0.02) = 0.026% HB2 PHE 59 - HN ILE 56 6.00 +/- 0.46 2.168% * 0.3500% (0.76 0.02 18.65) = 0.009% HD2 ARG+ 54 - HN ILE 56 6.97 +/- 0.55 1.017% * 0.4228% (0.92 0.02 0.02) = 0.005% HD3 PRO 93 - HN ILE 56 6.94 +/- 0.48 0.724% * 0.4570% (1.00 0.02 0.02) = 0.004% HD3 PRO 68 - HN ILE 56 18.99 +/- 0.54 0.002% * 0.4539% (0.99 0.02 0.02) = 0.000% HD3 PRO 93 - HZ2 TRP 87 18.40 +/- 0.48 0.002% * 0.0198% (0.04 0.02 0.02) = 0.000% HB3 CYS 53 - HZ2 TRP 87 19.47 +/- 0.67 0.002% * 0.0192% (0.04 0.02 0.02) = 0.000% HB2 PHE 59 - HZ2 TRP 87 18.99 +/- 0.87 0.002% * 0.0152% (0.03 0.02 0.02) = 0.000% HD3 PRO 68 - HZ2 TRP 87 20.52 +/- 0.84 0.001% * 0.0197% (0.04 0.02 0.02) = 0.000% QB PHE 55 - HZ2 TRP 87 20.95 +/- 0.79 0.001% * 0.0192% (0.04 0.02 0.02) = 0.000% HD2 ARG+ 54 - HZ2 TRP 87 26.99 +/- 0.87 0.000% * 0.0183% (0.04 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.04 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.867, support = 5.98, residual support = 112.0: O HB ILE 56 - HN ILE 56 2.33 +/- 0.12 99.435% * 97.6279% (0.87 5.98 112.03) = 99.999% kept HB3 PRO 58 - HN ILE 56 7.24 +/- 0.09 0.116% * 0.3013% (0.80 0.02 0.18) = 0.000% HG2 ARG+ 54 - HN ILE 56 6.19 +/- 0.26 0.313% * 0.0659% (0.18 0.02 0.02) = 0.000% HB2 MET 92 - HN ILE 56 10.31 +/- 0.56 0.016% * 0.3560% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HZ2 TRP 87 9.27 +/- 0.46 0.026% * 0.0163% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 14.16 +/- 0.45 0.002% * 0.1687% (0.45 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 87 9.18 +/- 0.60 0.029% * 0.0073% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 56 16.72 +/- 0.75 0.001% * 0.1284% (0.34 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 87 8.75 +/- 0.71 0.041% * 0.0025% (0.01 0.02 0.10) = 0.000% HB3 ASP- 105 - HN ILE 56 15.75 +/- 0.39 0.001% * 0.0745% (0.20 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 56 18.64 +/- 0.55 0.000% * 0.1547% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 22.17 +/- 0.60 0.000% * 0.3755% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 87 11.69 +/- 0.33 0.006% * 0.0045% (0.01 0.02 0.02) = 0.000% QB LYS+ 81 - HZ2 TRP 87 12.77 +/- 0.23 0.004% * 0.0067% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 38 - HZ2 TRP 87 15.82 +/- 0.91 0.001% * 0.0158% (0.04 0.02 0.02) = 0.000% HB3 GLN 90 - HZ2 TRP 87 14.14 +/- 0.97 0.002% * 0.0056% (0.01 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 87 12.75 +/- 0.55 0.004% * 0.0032% (0.01 0.02 0.02) = 0.000% HB ILE 103 - HN ILE 56 21.20 +/- 0.40 0.000% * 0.0581% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 29.06 +/- 0.58 0.000% * 0.3632% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 56 23.77 +/- 0.51 0.000% * 0.1046% (0.28 0.02 0.02) = 0.000% HB2 MET 92 - HZ2 TRP 87 17.51 +/- 0.42 0.001% * 0.0154% (0.04 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 56 21.60 +/- 0.66 0.000% * 0.0509% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HZ2 TRP 87 19.29 +/- 0.65 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% HB3 PRO 58 - HZ2 TRP 87 23.52 +/- 0.53 0.000% * 0.0131% (0.03 0.02 0.02) = 0.000% HG3 MET 11 - HN ILE 56 34.57 +/- 2.40 0.000% * 0.0581% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 87 21.64 +/- 1.22 0.000% * 0.0022% (0.01 0.02 0.02) = 0.000% HG2 ARG+ 54 - HZ2 TRP 87 25.04 +/- 0.76 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HZ2 TRP 87 29.00 +/- 3.41 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% Distance limit 3.29 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 = 5.39, residual support = 112.0: QG1 ILE 56 - HN ILE 56 4.03 +/- 0.09 96.143% * 98.1053% (0.87 5.39 112.03) = 99.997% kept HB3 MET 92 - HN ILE 56 8.83 +/- 0.45 0.936% * 0.1881% (0.45 0.02 0.02) = 0.002% HD2 LYS+ 111 - HN ILE 56 11.45 +/- 0.32 0.188% * 0.1431% (0.34 0.02 2.31) = 0.000% QD LYS+ 106 - HZ2 TRP 87 9.50 +/- 1.73 1.214% * 0.0146% (0.03 0.02 0.02) = 0.000% QD LYS+ 106 - HN ILE 56 15.59 +/- 1.09 0.034% * 0.3360% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HZ2 TRP 87 10.04 +/- 1.28 0.588% * 0.0110% (0.03 0.02 0.02) = 0.000% HB ILE 89 - HN ILE 56 15.17 +/- 0.52 0.035% * 0.1431% (0.34 0.02 0.02) = 0.000% HB2 LEU 73 - HN ILE 56 17.67 +/- 0.65 0.014% * 0.2545% (0.61 0.02 0.02) = 0.000% HB ILE 89 - HZ2 TRP 87 9.69 +/- 0.16 0.512% * 0.0062% (0.01 0.02 13.18) = 0.000% HB3 LYS+ 99 - HZ2 TRP 87 11.74 +/- 0.51 0.165% * 0.0139% (0.03 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 20.66 +/- 0.33 0.005% * 0.3505% (0.84 0.02 0.02) = 0.000% QD LYS+ 99 - HZ2 TRP 87 12.60 +/- 0.44 0.106% * 0.0152% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 22.10 +/- 0.48 0.004% * 0.3207% (0.76 0.02 0.02) = 0.000% HB2 LEU 123 - HN ILE 56 18.44 +/- 0.47 0.011% * 0.0647% (0.15 0.02 0.02) = 0.000% QG1 ILE 56 - HZ2 TRP 87 16.01 +/- 0.45 0.025% * 0.0158% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HZ2 TRP 87 17.52 +/- 0.45 0.015% * 0.0082% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 111 - HZ2 TRP 87 22.24 +/- 0.60 0.003% * 0.0062% (0.01 0.02 0.02) = 0.000% HB2 LEU 123 - HZ2 TRP 87 23.50 +/- 0.72 0.003% * 0.0028% (0.01 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.07 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.197, support = 0.747, residual support = 4.53: QB ALA 110 - HN ILE 56 3.72 +/- 0.36 94.466% * 48.6563% (0.20 0.75 4.55) = 99.649% kept HB3 LEU 115 - HN ILE 56 7.52 +/- 0.37 1.507% * 6.0529% (0.92 0.02 0.02) = 0.198% QB ALA 61 - HN ILE 56 7.75 +/- 0.18 1.288% * 2.4609% (0.38 0.02 0.02) = 0.069% HG LEU 115 - HN ILE 56 7.86 +/- 0.20 1.240% * 2.4609% (0.38 0.02 0.02) = 0.066% QG LYS+ 66 - HN ILE 56 12.85 +/- 0.48 0.065% * 4.7614% (0.73 0.02 0.02) = 0.007% HG LEU 73 - HZ2 TRP 87 9.17 +/- 0.89 0.615% * 0.2552% (0.04 0.02 0.02) = 0.003% QB ALA 120 - HN ILE 56 13.99 +/- 0.24 0.039% * 2.4609% (0.38 0.02 0.02) = 0.002% HG LEU 67 - HN ILE 56 17.55 +/- 1.05 0.010% * 5.4769% (0.84 0.02 0.02) = 0.001% HG LEU 73 - HN ILE 56 18.30 +/- 0.44 0.007% * 5.8805% (0.90 0.02 0.02) = 0.001% HG2 LYS+ 102 - HZ2 TRP 87 11.55 +/- 0.98 0.134% * 0.2746% (0.04 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 56 17.70 +/- 0.69 0.009% * 3.4498% (0.53 0.02 0.02) = 0.001% HG LEU 40 - HN ILE 56 19.93 +/- 0.83 0.005% * 6.0529% (0.92 0.02 0.02) = 0.001% HG LEU 40 - HZ2 TRP 87 12.41 +/- 0.93 0.098% * 0.2627% (0.04 0.02 0.02) = 0.001% HG LEU 80 - HZ2 TRP 87 10.17 +/- 0.88 0.353% * 0.0634% (0.01 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 56 19.45 +/- 1.50 0.005% * 1.4598% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 56 26.62 +/- 1.41 0.001% * 6.3280% (0.97 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 56 20.78 +/- 0.71 0.003% * 1.2976% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 56 20.62 +/- 0.43 0.004% * 1.0117% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HZ2 TRP 87 13.27 +/- 0.46 0.056% * 0.0563% (0.01 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 87 17.53 +/- 0.97 0.010% * 0.2377% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 87 16.65 +/- 1.05 0.015% * 0.1497% (0.02 0.02 0.02) = 0.000% HB3 LEU 115 - HZ2 TRP 87 18.44 +/- 0.78 0.008% * 0.2627% (0.04 0.02 0.02) = 0.000% QB ALA 61 - HZ2 TRP 87 17.49 +/- 0.59 0.010% * 0.1068% (0.02 0.02 0.02) = 0.000% QG LYS+ 66 - HZ2 TRP 87 19.66 +/- 0.49 0.005% * 0.2066% (0.03 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 87 15.33 +/- 0.78 0.024% * 0.0439% (0.01 0.02 0.02) = 0.000% QB ALA 110 - HZ2 TRP 87 16.58 +/- 0.49 0.014% * 0.0563% (0.01 0.02 0.02) = 0.000% QB ALA 120 - HZ2 TRP 87 19.48 +/- 0.42 0.005% * 0.1068% (0.02 0.02 0.02) = 0.000% HG LEU 115 - HZ2 TRP 87 20.44 +/- 1.23 0.005% * 0.1068% (0.02 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 112.0: QG2 ILE 56 - HN ILE 56 3.04 +/- 0.10 99.486% * 98.2165% (1.00 5.75 112.03) = 100.000% kept QB ALA 91 - HN ILE 56 11.52 +/- 1.02 0.050% * 0.2481% (0.73 0.02 0.02) = 0.000% QB ALA 34 - HZ2 TRP 87 8.02 +/- 0.40 0.316% * 0.0140% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ILE 56 12.44 +/- 0.64 0.023% * 0.0676% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 19.55 +/- 0.38 0.001% * 0.3232% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 19.83 +/- 0.43 0.001% * 0.2481% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 20.70 +/- 0.44 0.001% * 0.2210% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HZ2 TRP 87 12.56 +/- 0.50 0.021% * 0.0108% (0.03 0.02 0.02) = 0.000% QG2 THR 23 - HZ2 TRP 87 12.85 +/- 0.39 0.018% * 0.0096% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 56 20.45 +/- 0.62 0.001% * 0.1282% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HZ2 TRP 87 14.46 +/- 0.54 0.009% * 0.0148% (0.04 0.02 0.02) = 0.000% QB ALA 91 - HZ2 TRP 87 14.10 +/- 0.67 0.011% * 0.0108% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 38 - HZ2 TRP 87 15.82 +/- 1.18 0.006% * 0.0140% (0.04 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 56 20.90 +/- 0.57 0.001% * 0.0598% (0.18 0.02 0.02) = 0.000% HG LEU 71 - HZ2 TRP 87 12.76 +/- 0.83 0.020% * 0.0026% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 99 - HZ2 TRP 87 13.40 +/- 0.51 0.014% * 0.0033% (0.01 0.02 0.02) = 0.000% HG13 ILE 19 - HZ2 TRP 87 15.56 +/- 0.69 0.006% * 0.0056% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 74 - HZ2 TRP 87 13.98 +/- 0.57 0.011% * 0.0029% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 30.57 +/- 0.68 0.000% * 0.3232% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 56 24.77 +/- 0.58 0.000% * 0.0761% (0.22 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.916, support = 5.27, residual support = 58.4: HB3 CYS 53 - HN ARG+ 54 3.85 +/- 0.07 53.748% * 34.3859% (0.94 5.07 30.67) = 63.075% kept HD2 ARG+ 54 - HN ARG+ 54 4.80 +/- 0.23 15.143% * 46.4156% (0.95 6.78 161.66) = 23.988% kept QB PHE 55 - HN ARG+ 54 4.61 +/- 0.40 20.190% * 18.7550% (0.76 3.42 2.29) = 12.923% kept HD3 PRO 93 - HN ARG+ 54 6.74 +/- 0.40 1.981% * 0.1227% (0.85 0.02 0.02) = 0.008% HB2 PHE 59 - HN ASP- 62 5.30 +/- 0.24 8.225% * 0.0135% (0.09 0.02 6.63) = 0.004% HB2 PHE 59 - HN ARG+ 54 9.69 +/- 0.51 0.225% * 0.0720% (0.50 0.02 0.02) = 0.001% HD3 PRO 68 - HN ASP- 62 10.19 +/- 0.55 0.166% * 0.0222% (0.15 0.02 0.02) = 0.000% QB PHE 55 - HN ASP- 62 10.17 +/- 0.26 0.162% * 0.0205% (0.14 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASP- 62 11.29 +/- 0.76 0.098% * 0.0254% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 12.98 +/- 1.08 0.042% * 0.0256% (0.18 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 14.52 +/- 0.31 0.019% * 0.0230% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 21.81 +/- 0.51 0.002% * 0.1187% (0.82 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.263, support = 6.43, residual support = 161.7: O HB2 ARG+ 54 - HN ARG+ 54 3.39 +/- 0.31 99.231% * 91.1175% (0.26 6.43 161.66) = 99.999% kept HB ILE 119 - HN ASP- 62 9.05 +/- 0.46 0.315% * 0.1081% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ARG+ 54 13.32 +/- 0.29 0.029% * 0.8168% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 62 11.10 +/- 0.61 0.094% * 0.1386% (0.13 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 62 12.04 +/- 0.87 0.058% * 0.1892% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - HN ARG+ 54 13.43 +/- 0.53 0.028% * 0.2271% (0.21 0.02 0.02) = 0.000% HB ILE 119 - HN ARG+ 54 15.94 +/- 0.43 0.010% * 0.5775% (0.54 0.02 0.02) = 0.000% HB VAL 108 - HN ARG+ 54 15.65 +/- 0.30 0.011% * 0.3480% (0.32 0.02 0.02) = 0.000% HB2 GLN 17 - HN ARG+ 54 18.03 +/- 0.87 0.005% * 0.7408% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASP- 62 12.39 +/- 0.23 0.046% * 0.0531% (0.05 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 62 14.81 +/- 0.47 0.016% * 0.1386% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASP- 62 15.28 +/- 0.41 0.013% * 0.1528% (0.14 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 62 11.68 +/- 0.77 0.068% * 0.0258% (0.02 0.02 0.02) = 0.000% QB GLU- 114 - HN ASP- 62 12.98 +/- 0.45 0.034% * 0.0425% (0.04 0.02 0.02) = 0.000% HB3 PRO 68 - HN ARG+ 54 23.38 +/- 1.10 0.001% * 1.0111% (0.94 0.02 0.02) = 0.000% HG3 GLN 30 - HN ARG+ 54 23.60 +/- 1.14 0.001% * 0.8849% (0.82 0.02 0.02) = 0.000% QB GLU- 15 - HN ARG+ 54 22.79 +/- 0.65 0.001% * 0.7408% (0.69 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 62 14.41 +/- 0.52 0.019% * 0.0334% (0.03 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 62 19.00 +/- 1.00 0.004% * 0.1656% (0.15 0.02 0.02) = 0.000% HB2 GLN 30 - HN ARG+ 54 23.42 +/- 0.69 0.001% * 0.5775% (0.54 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 62 18.25 +/- 0.75 0.005% * 0.1081% (0.10 0.02 0.02) = 0.000% HB ILE 19 - HN ARG+ 54 20.12 +/- 0.53 0.002% * 0.1787% (0.17 0.02 0.02) = 0.000% HB VAL 108 - HN ASP- 62 17.51 +/- 0.46 0.006% * 0.0651% (0.06 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ARG+ 54 27.88 +/- 0.75 0.000% * 0.5367% (0.50 0.02 0.02) = 0.000% HG2 PRO 68 - HN ARG+ 54 23.27 +/- 0.73 0.001% * 0.1381% (0.13 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ARG+ 54 31.35 +/- 0.26 0.000% * 0.6599% (0.61 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 62 23.83 +/- 0.53 0.001% * 0.1235% (0.11 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 62 26.42 +/- 0.47 0.000% * 0.1004% (0.09 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.16 A, kept. Peak 945 (1.86, 7.87, 121.30 ppm): 26 chemical-shift based assignments, quality = 0.938, support = 6.66, residual support = 161.7: HG2 ARG+ 54 - HN ARG+ 54 2.92 +/- 0.19 94.764% * 97.0278% (0.94 6.66 161.66) = 99.994% kept HB ILE 56 - HN ARG+ 54 5.48 +/- 0.34 2.421% * 0.1431% (0.46 0.02 0.02) = 0.004% HB3 PRO 52 - HN ARG+ 54 5.35 +/- 0.08 2.633% * 0.0907% (0.29 0.02 0.02) = 0.003% HB ILE 56 - HN ASP- 62 9.58 +/- 0.21 0.081% * 0.0268% (0.09 0.02 0.02) = 0.000% HB3 GLN 90 - HN ARG+ 54 16.59 +/- 0.69 0.003% * 0.2837% (0.91 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 12.81 +/- 0.57 0.015% * 0.0545% (0.18 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 12.81 +/- 0.49 0.015% * 0.0531% (0.17 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 16.65 +/- 0.31 0.003% * 0.2636% (0.85 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 13.23 +/- 0.51 0.012% * 0.0549% (0.18 0.02 0.02) = 0.000% HG LEU 123 - HN ASP- 62 11.21 +/- 0.63 0.032% * 0.0170% (0.05 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 17.98 +/- 0.55 0.002% * 0.2713% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 19.16 +/- 0.40 0.001% * 0.2933% (0.94 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 14.61 +/- 0.47 0.007% * 0.0493% (0.16 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 23.96 +/- 0.32 0.000% * 0.2881% (0.93 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 24.33 +/- 0.56 0.000% * 0.2837% (0.91 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASP- 62 15.30 +/- 0.40 0.005% * 0.0170% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HN ARG+ 54 20.48 +/- 0.54 0.001% * 0.0907% (0.29 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 19.05 +/- 0.56 0.001% * 0.0545% (0.18 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 25.20 +/- 0.43 0.000% * 0.2913% (0.94 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 20.11 +/- 0.47 0.001% * 0.0539% (0.17 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 21.84 +/- 0.64 0.001% * 0.0531% (0.17 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 22.06 +/- 0.48 0.001% * 0.0508% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HN ARG+ 54 23.36 +/- 0.63 0.000% * 0.0582% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 62 18.61 +/- 0.44 0.002% * 0.0109% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 62 22.90 +/- 0.54 0.000% * 0.0188% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ARG+ 54 31.80 +/- 0.48 0.000% * 0.1003% (0.32 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 946 (1.42, 7.87, 121.30 ppm): 24 chemical-shift based assignments, quality = 0.163, support = 2.78, residual support = 8.31: QB ALA 61 - HN ASP- 62 2.86 +/- 0.17 94.445% * 72.1179% (0.16 2.79 8.33) = 99.876% kept QB ALA 110 - HN ARG+ 54 5.34 +/- 0.16 2.385% * 2.9948% (0.95 0.02 0.02) = 0.105% QG LYS+ 66 - HN ASP- 62 5.21 +/- 0.48 2.929% * 0.3399% (0.11 0.02 0.02) = 0.015% QB ALA 61 - HN ARG+ 54 9.15 +/- 0.23 0.091% * 2.7645% (0.87 0.02 0.02) = 0.004% HB3 LEU 67 - HN ASP- 62 9.82 +/- 0.66 0.063% * 0.4487% (0.14 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.50 +/- 0.33 0.042% * 0.5604% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 14.80 +/- 0.58 0.005% * 1.4577% (0.46 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 15.57 +/- 0.49 0.004% * 1.8164% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 19.38 +/- 1.48 0.001% * 2.9882% (0.94 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 13.27 +/- 0.38 0.010% * 0.2728% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 15.43 +/- 0.50 0.004% * 0.5554% (0.18 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 19.48 +/- 1.23 0.001% * 2.0572% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 20.50 +/- 0.72 0.001% * 2.3980% (0.76 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 21.56 +/- 0.51 0.001% * 2.9683% (0.94 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 14.42 +/- 0.36 0.006% * 0.2304% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 15.27 +/- 0.69 0.005% * 0.2948% (0.09 0.02 0.02) = 0.000% HG LEU 73 - HN ARG+ 54 19.83 +/- 0.43 0.001% * 1.2312% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 21.61 +/- 0.98 0.001% * 1.5756% (0.50 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 20.26 +/- 1.23 0.001% * 0.5591% (0.18 0.02 0.02) = 0.000% QB LEU 98 - HN ARG+ 54 21.19 +/- 0.38 0.001% * 0.7468% (0.24 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 16.31 +/- 0.37 0.003% * 0.1397% (0.04 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.72 +/- 1.29 0.001% * 0.3849% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ARG+ 54 29.49 +/- 1.29 0.000% * 0.9243% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.91 +/- 1.30 0.000% * 0.1730% (0.05 0.02 0.02) = 0.000% Distance limit 4.17 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 = 0.367, support = 3.69, residual support = 15.3: HD2 PRO 52 - HN GLY 51 2.13 +/- 0.11 83.723% * 45.1908% (0.34 3.84 16.58) = 82.267% kept O HA2 GLY 51 - HN GLY 51 2.83 +/- 0.03 16.181% * 50.3970% (0.49 3.00 9.36) = 17.732% kept QB SER 48 - HN GLY 51 6.68 +/- 0.29 0.093% * 0.5270% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN GLY 51 12.52 +/- 0.20 0.002% * 0.4461% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 17.20 +/- 0.42 0.000% * 0.6654% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 21.42 +/- 0.37 0.000% * 0.6365% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HN GLY 51 18.29 +/- 0.69 0.000% * 0.1208% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLY 51 19.52 +/- 0.35 0.000% * 0.1719% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 24.52 +/- 0.24 0.000% * 0.6523% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 25.19 +/- 0.75 0.000% * 0.6654% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 25.72 +/- 0.20 0.000% * 0.3904% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN GLY 51 30.12 +/- 0.62 0.000% * 0.1365% (0.20 0.02 0.02) = 0.000% Distance limit 4.12 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 = 1.12, residual support = 6.72: O QB CYS 50 - HN CYS 50 2.85 +/- 0.05 99.676% * 94.9876% (0.69 1.12 6.72) = 99.993% kept HB3 ASP- 78 - HN CYS 50 7.83 +/- 0.72 0.265% * 2.0682% (0.84 0.02 0.02) = 0.006% QE LYS+ 74 - HN CYS 50 10.17 +/- 0.93 0.059% * 1.7980% (0.73 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 50 22.70 +/- 0.32 0.000% * 0.3820% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 50 28.38 +/- 0.44 0.000% * 0.7642% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 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 = 2.23, residual support = 12.2: QB ALA 47 - HN CYS 50 1.97 +/- 0.07 99.998% * 97.9073% (0.57 2.23 12.16) = 100.000% kept QB ALA 64 - HN CYS 50 14.33 +/- 0.39 0.001% * 1.1260% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYS 50 14.28 +/- 0.33 0.001% * 0.6952% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN CYS 50 14.65 +/- 0.56 0.001% * 0.2716% (0.18 0.02 0.02) = 0.000% Distance limit 4.25 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 = 0.38, support = 3.89, residual support = 14.7: QB SER 48 - HN TRP 49 3.43 +/- 0.26 47.249% * 64.8578% (0.45 3.95 14.69) = 69.659% kept O HA SER 48 - HN TRP 49 3.47 +/- 0.04 43.235% * 30.7769% (0.22 3.77 14.69) = 30.247% kept HD2 PRO 52 - HN TRP 49 4.62 +/- 0.36 8.294% * 0.4741% (0.65 0.02 3.50) = 0.089% HA2 GLY 51 - HN TRP 49 6.32 +/- 0.12 1.183% * 0.1632% (0.22 0.02 0.02) = 0.004% HB THR 94 - HN TRP 49 11.96 +/- 0.43 0.026% * 0.2500% (0.34 0.02 0.02) = 0.000% QB SER 85 - HN TRP 49 14.83 +/- 0.63 0.007% * 0.7073% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN TRP 49 16.60 +/- 1.02 0.004% * 0.3013% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 22.50 +/- 0.48 0.001% * 0.7264% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 25.50 +/- 0.81 0.000% * 0.7073% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 26.42 +/- 0.30 0.000% * 0.5034% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 28.50 +/- 0.61 0.000% * 0.3286% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN TRP 49 27.10 +/- 0.37 0.000% * 0.2038% (0.28 0.02 0.02) = 0.000% Distance limit 3.89 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 = 4.1, residual support = 70.9: O HB3 TRP 49 - HN TRP 49 3.10 +/- 0.18 99.995% * 99.4938% (0.80 4.10 70.95) = 100.000% kept HB3 PHE 59 - HN TRP 49 16.37 +/- 0.62 0.005% * 0.5062% (0.84 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.411, support = 2.61, residual support = 9.67: O QB SER 48 - HN SER 48 2.34 +/- 0.19 71.463% * 62.5678% (0.45 2.61 9.67) = 83.564% kept O HA SER 48 - HN SER 48 2.74 +/- 0.02 28.301% * 31.0702% (0.22 2.61 9.67) = 16.433% kept HD2 PRO 52 - HN SER 48 6.33 +/- 0.44 0.197% * 0.6910% (0.65 0.02 0.02) = 0.003% HA2 GLY 51 - HN SER 48 8.83 +/- 0.14 0.025% * 0.2378% (0.22 0.02 0.02) = 0.000% QB SER 85 - HN SER 48 12.54 +/- 0.74 0.003% * 1.0308% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN SER 48 10.62 +/- 0.54 0.009% * 0.3643% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN SER 48 14.46 +/- 1.20 0.001% * 0.4391% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 22.71 +/- 0.55 0.000% * 1.0586% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 25.37 +/- 0.83 0.000% * 1.0308% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 26.61 +/- 0.38 0.000% * 0.7337% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 26.55 +/- 0.62 0.000% * 0.4789% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN SER 48 26.83 +/- 0.44 0.000% * 0.2970% (0.28 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 955 (0.38, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 4.08, residual support = 6.28: QB ALA 47 - HN SER 48 2.71 +/- 0.03 99.992% * 99.1200% (0.90 4.08 6.28) = 100.000% kept QG1 VAL 42 - HN SER 48 14.74 +/- 0.28 0.004% * 0.4338% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN SER 48 15.57 +/- 0.47 0.003% * 0.2033% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 17.10 +/- 0.72 0.002% * 0.2429% (0.45 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 957 (3.40, 7.01, 120.97 ppm): 2 chemical-shift based assignments, quality = 0.829, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 9.19 +/- 0.37 90.779% * 52.2208% (0.84 0.02 0.02) = 91.496% kept HB2 TRP 87 - HN ALA 47 13.57 +/- 0.51 9.221% * 47.7792% (0.76 0.02 0.02) = 8.504% kept Distance limit 4.22 A violated in 20 structures by 4.82 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 2.96, residual support = 12.2: QB CYS 50 - HN ALA 47 3.29 +/- 0.27 98.873% * 98.3889% (0.97 2.96 12.16) = 99.994% kept QE LYS+ 74 - HN ALA 47 8.28 +/- 0.95 0.538% * 0.6759% (0.98 0.02 0.02) = 0.004% HB3 ASP- 78 - HN ALA 47 7.95 +/- 0.78 0.574% * 0.3356% (0.49 0.02 0.02) = 0.002% HB2 PHE 72 - HN ALA 47 14.85 +/- 0.84 0.014% * 0.1535% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ALA 47 25.61 +/- 0.45 0.000% * 0.4461% (0.65 0.02 0.02) = 0.000% Distance limit 3.97 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 3.18 +/- 0.43 99.843% * 97.5691% (0.97 3.20 12.68) = 99.999% kept QG2 VAL 18 - HN ALA 47 10.52 +/- 0.66 0.098% * 0.5660% (0.90 0.02 0.02) = 0.001% QG1 VAL 43 - HN ALA 47 11.99 +/- 0.15 0.043% * 0.4335% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 15.61 +/- 0.51 0.009% * 0.5970% (0.95 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 17.41 +/- 0.28 0.005% * 0.3072% (0.49 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 20.22 +/- 0.38 0.002% * 0.5271% (0.84 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 960 (0.39, 7.01, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.36, residual support = 8.95: O QB ALA 47 - HN ALA 47 2.31 +/- 0.08 99.987% * 98.0236% (0.57 2.36 8.95) = 100.000% kept QB ALA 64 - HN ALA 47 12.25 +/- 0.40 0.005% * 1.0634% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN ALA 47 11.74 +/- 0.30 0.006% * 0.6565% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN ALA 47 13.40 +/- 0.64 0.003% * 0.2565% (0.18 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 961 (3.47, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.25, residual support = 34.5: O HB THR 46 - HN THR 46 2.96 +/- 0.22 99.953% * 96.2187% (0.25 3.25 34.52) = 100.000% kept HB2 HIS 22 - HN THR 46 11.27 +/- 0.88 0.039% * 0.8101% (0.34 0.02 0.02) = 0.000% HA LYS+ 112 - HN THR 46 15.32 +/- 0.28 0.006% * 1.8151% (0.76 0.02 0.02) = 0.000% HB2 HIS 122 - HN THR 46 18.85 +/- 0.38 0.002% * 1.1561% (0.49 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 962 (1.32, 8.46, 117.19 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 3.7, residual support = 11.6: QG2 THR 77 - HN THR 46 3.02 +/- 0.16 98.887% * 95.7634% (0.61 3.70 11.61) = 99.997% kept HB3 ASP- 44 - HN THR 46 7.16 +/- 0.48 0.685% * 0.1900% (0.22 0.02 0.02) = 0.001% HB3 LEU 80 - HN THR 46 8.04 +/- 0.82 0.351% * 0.3509% (0.41 0.02 0.02) = 0.001% QB ALA 88 - HN THR 46 11.12 +/- 0.51 0.043% * 0.8074% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 46 12.30 +/- 0.47 0.022% * 0.2635% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 15.23 +/- 0.46 0.006% * 0.5522% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 16.69 +/- 0.76 0.004% * 0.4833% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 21.17 +/- 0.38 0.001% * 0.7655% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 25.25 +/- 0.47 0.000% * 0.8238% (0.97 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.932, support = 0.02, residual support = 0.02: QG2 VAL 108 - HN THR 46 11.15 +/- 0.94 65.624% * 32.0586% (0.99 0.02 0.02) = 73.064% kept QD1 ILE 119 - HN THR 46 13.36 +/- 0.35 22.509% * 25.8997% (0.80 0.02 0.02) = 20.247% kept HB2 LEU 104 - HN THR 46 18.37 +/- 0.41 3.358% * 32.0586% (0.99 0.02 0.02) = 3.738% kept HG3 LYS+ 112 - HN THR 46 15.81 +/- 0.71 8.509% * 9.9831% (0.31 0.02 0.02) = 2.950% kept Distance limit 4.65 A violated in 20 structures by 5.69 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 2.34 +/- 0.22 99.851% * 97.4006% (0.97 3.39 34.52) = 99.999% kept QG2 VAL 18 - HN THR 46 8.69 +/- 0.71 0.049% * 0.5947% (1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HN THR 46 8.56 +/- 0.20 0.049% * 0.5638% (0.95 0.02 0.02) = 0.000% QD2 LEU 73 - HN THR 46 9.58 +/- 1.15 0.041% * 0.0920% (0.15 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 46 12.64 +/- 0.44 0.005% * 0.4094% (0.69 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 14.07 +/- 0.28 0.002% * 0.4773% (0.80 0.02 0.02) = 0.000% HG LEU 31 - HN THR 46 14.48 +/- 0.77 0.002% * 0.1486% (0.25 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 17.60 +/- 0.40 0.001% * 0.3136% (0.53 0.02 0.02) = 0.000% Distance limit 3.19 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 = 1.84: QG1 VAL 75 - HN THR 46 3.96 +/- 0.55 99.735% * 99.0129% (0.92 1.66 1.84) = 99.997% kept QD1 LEU 115 - HN THR 46 11.01 +/- 0.38 0.265% * 0.9871% (0.76 0.02 0.02) = 0.003% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 966 (3.96, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.3, residual support = 27.2: HB THR 94 - HN PHE 45 4.07 +/- 0.17 98.953% * 94.1909% (0.65 3.30 27.19) = 99.995% kept QB SER 48 - HN PHE 45 11.44 +/- 0.34 0.213% * 0.6747% (0.76 0.02 0.02) = 0.002% QB SER 85 - HN PHE 45 12.21 +/- 0.30 0.140% * 0.8520% (0.97 0.02 0.02) = 0.001% HD2 PRO 52 - HN PHE 45 10.80 +/- 0.35 0.294% * 0.3012% (0.34 0.02 0.02) = 0.001% HA ALA 88 - HN PHE 45 11.55 +/- 0.35 0.200% * 0.1546% (0.18 0.02 0.02) = 0.000% HA LYS+ 65 - HN PHE 45 15.50 +/- 0.41 0.033% * 0.8150% (0.92 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 45 14.03 +/- 0.16 0.060% * 0.4297% (0.49 0.02 0.02) = 0.000% HA ALA 120 - HN PHE 45 17.85 +/- 0.31 0.014% * 0.8352% (0.95 0.02 0.02) = 0.000% QB SER 117 - HN PHE 45 14.35 +/- 0.36 0.053% * 0.2201% (0.25 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 17.20 +/- 0.32 0.018% * 0.4998% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HN PHE 45 18.85 +/- 0.29 0.010% * 0.8520% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN PHE 45 18.79 +/- 0.52 0.011% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 4.65 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 = 3.67, residual support = 77.3: O HB2 PHE 45 - HN PHE 45 2.17 +/- 0.05 99.988% * 99.2199% (0.99 3.67 77.28) = 100.000% kept HB2 CYS 21 - HN PHE 45 10.09 +/- 0.57 0.011% * 0.2448% (0.45 0.02 0.02) = 0.000% QE LYS+ 111 - HN PHE 45 13.34 +/- 0.36 0.002% * 0.5353% (0.98 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.43, 8.74, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.99, residual support = 77.3: O HB3 PHE 45 - HN PHE 45 3.44 +/- 0.02 99.244% * 98.0669% (0.87 3.99 77.28) = 99.998% kept HB VAL 107 - HN PHE 45 8.03 +/- 0.27 0.632% * 0.2538% (0.45 0.02 0.02) = 0.002% QE LYS+ 112 - HN PHE 45 12.09 +/- 0.59 0.056% * 0.4910% (0.87 0.02 0.02) = 0.000% HB3 ASP- 86 - HN PHE 45 13.59 +/- 0.53 0.027% * 0.4533% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN PHE 45 12.95 +/- 0.65 0.037% * 0.2125% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 19.50 +/- 0.67 0.003% * 0.5225% (0.92 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.465, support = 3.41, residual support = 12.6: HB3 ASP- 44 - HN PHE 45 4.23 +/- 0.13 64.096% * 64.8407% (0.49 3.53 12.88) = 87.758% kept QG2 THR 77 - HN PHE 45 5.18 +/- 0.14 19.164% * 30.1085% (0.31 2.59 10.33) = 12.184% kept HB3 PRO 93 - HN PHE 45 5.71 +/- 0.44 11.684% * 0.1164% (0.15 0.02 0.02) = 0.029% QB ALA 84 - HN PHE 45 7.07 +/- 0.26 2.991% * 0.1322% (0.18 0.02 0.30) = 0.008% QB ALA 88 - HN PHE 45 9.33 +/- 0.37 0.573% * 0.5184% (0.69 0.02 0.02) = 0.006% HB3 LEU 80 - HN PHE 45 9.64 +/- 0.81 0.527% * 0.5480% (0.73 0.02 0.02) = 0.006% HB2 LEU 63 - HN PHE 45 9.37 +/- 0.46 0.566% * 0.4577% (0.61 0.02 0.02) = 0.005% HG2 LYS+ 111 - HN PHE 45 12.80 +/- 0.41 0.085% * 0.6966% (0.92 0.02 0.02) = 0.001% HG LEU 98 - HN PHE 45 10.94 +/- 1.22 0.254% * 0.1882% (0.25 0.02 0.02) = 0.001% HB2 LEU 31 - HN PHE 45 14.86 +/- 0.73 0.036% * 0.6546% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 45 17.27 +/- 0.35 0.014% * 0.7530% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 45 22.09 +/- 0.43 0.003% * 0.7283% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 45 19.41 +/- 0.47 0.007% * 0.2574% (0.34 0.02 0.02) = 0.000% Distance limit 4.21 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 = 0.8, support = 1.14, residual support = 12.3: QD1 ILE 89 - HN PHE 45 4.01 +/- 0.23 98.073% * 96.1741% (0.80 1.14 12.34) = 99.959% kept QG2 VAL 83 - HN PHE 45 8.22 +/- 0.56 1.470% * 2.0656% (0.98 0.02 0.58) = 0.032% QD2 LEU 31 - HN PHE 45 9.88 +/- 0.38 0.457% * 1.7602% (0.84 0.02 0.02) = 0.009% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 971 (2.42, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.1, residual support = 12.5: HB3 PHE 45 - HN THR 46 3.00 +/- 0.12 99.948% * 98.4422% (1.00 4.10 12.49) = 100.000% kept HB VAL 107 - HN THR 46 12.19 +/- 0.30 0.023% * 0.3852% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 13.66 +/- 0.54 0.012% * 0.4800% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 14.59 +/- 0.58 0.008% * 0.2157% (0.45 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 46 15.22 +/- 0.70 0.006% * 0.0651% (0.14 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 19.75 +/- 0.72 0.001% * 0.2918% (0.61 0.02 0.02) = 0.000% QG GLN 32 - HN THR 46 18.78 +/- 1.12 0.002% * 0.1200% (0.25 0.02 0.02) = 0.000% Distance limit 4.25 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 = 8.18: HN CYS 50 - HN CYS 53 4.80 +/- 0.14 99.974% * 97.1186% (0.87 0.75 8.18) = 99.999% kept T HN VAL 83 - HN CYS 53 19.04 +/- 0.57 0.026% * 2.8814% (0.97 0.02 0.02) = 0.001% Distance limit 4.78 A violated in 0 structures by 0.06 A, kept. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 7.16, residual support = 49.0: O HA PRO 52 - HN CYS 53 3.46 +/- 0.00 99.885% * 99.5427% (0.61 7.16 49.01) = 99.999% kept HA LYS+ 111 - HN CYS 53 10.70 +/- 0.24 0.115% * 0.4573% (1.00 0.02 0.02) = 0.001% Distance limit 4.59 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 = 41.8: O HA CYS 53 - HN CYS 53 2.73 +/- 0.02 99.996% * 98.8065% (0.90 4.92 41.78) = 100.000% kept HA GLU- 114 - HN CYS 53 16.09 +/- 0.32 0.002% * 0.1841% (0.41 0.02 0.02) = 0.000% HA ILE 19 - HN CYS 53 18.44 +/- 0.43 0.001% * 0.2896% (0.65 0.02 0.02) = 0.000% HA THR 26 - HN CYS 53 24.11 +/- 0.51 0.000% * 0.3422% (0.76 0.02 0.02) = 0.000% HA GLU- 25 - HN CYS 53 25.08 +/- 0.55 0.000% * 0.1841% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN CYS 53 27.06 +/- 1.65 0.000% * 0.1245% (0.28 0.02 0.02) = 0.000% HA ALA 34 - HN CYS 53 26.28 +/- 0.29 0.000% * 0.0691% (0.15 0.02 0.02) = 0.000% Distance limit 3.82 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 = 7.19, residual support = 49.0: HD2 PRO 52 - HN CYS 53 2.33 +/- 0.30 96.923% * 94.6837% (0.34 7.19 49.01) = 99.987% kept HA2 GLY 51 - HN CYS 53 4.40 +/- 0.05 3.018% * 0.3758% (0.49 0.02 0.02) = 0.012% QB SER 48 - HN CYS 53 8.91 +/- 0.38 0.038% * 0.5900% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN CYS 53 10.43 +/- 0.29 0.016% * 0.4995% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN CYS 53 17.21 +/- 0.34 0.001% * 0.7451% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYS 53 18.46 +/- 0.24 0.001% * 0.7127% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN CYS 53 16.38 +/- 0.27 0.001% * 0.1925% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN CYS 53 20.74 +/- 0.25 0.000% * 0.7304% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYS 53 22.85 +/- 0.62 0.000% * 0.7451% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN CYS 53 17.43 +/- 0.53 0.001% * 0.1352% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYS 53 22.01 +/- 0.17 0.000% * 0.4371% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN CYS 53 28.29 +/- 0.62 0.000% * 0.1528% (0.20 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.908, support = 5.23, residual support = 43.0: O HB2 CYS 53 - HN CYS 53 2.87 +/- 0.28 76.437% * 58.6463% (0.98 5.05 41.78) = 82.491% kept HD3 PRO 52 - HN CYS 53 3.59 +/- 0.30 23.326% * 40.7884% (0.57 6.08 49.01) = 17.508% kept HD2 PRO 58 - HN CYS 53 7.63 +/- 0.13 0.236% * 0.1533% (0.65 0.02 0.02) = 0.001% HA VAL 83 - HN CYS 53 20.10 +/- 0.49 0.001% * 0.1341% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HN CYS 53 24.45 +/- 0.59 0.000% * 0.1533% (0.65 0.02 0.02) = 0.000% HA GLU- 100 - HN CYS 53 28.52 +/- 0.33 0.000% * 0.1246% (0.53 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.33, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.07, residual support = 41.8: O HB3 CYS 53 - HN CYS 53 2.33 +/- 0.49 95.524% * 98.1398% (0.97 5.07 41.78) = 99.981% kept HD3 PRO 93 - HN CYS 53 4.41 +/- 0.42 3.415% * 0.3999% (1.00 0.02 0.02) = 0.015% QB PHE 55 - HN CYS 53 5.81 +/- 0.65 0.809% * 0.3868% (0.97 0.02 0.02) = 0.003% HD2 ARG+ 54 - HN CYS 53 7.36 +/- 0.28 0.215% * 0.3700% (0.92 0.02 30.67) = 0.001% HB2 PHE 59 - HN CYS 53 10.03 +/- 0.59 0.037% * 0.3063% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYS 53 22.07 +/- 0.42 0.000% * 0.3972% (0.99 0.02 0.02) = 0.000% Distance limit 3.82 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 = 8.18: QB CYS 50 - HN CYS 53 4.04 +/- 0.25 99.456% * 98.0457% (0.69 2.96 8.18) = 99.996% kept QE LYS+ 74 - HN CYS 53 10.53 +/- 0.64 0.365% * 0.7010% (0.73 0.02 0.02) = 0.003% HB3 ASP- 78 - HN CYS 53 12.01 +/- 0.80 0.168% * 0.8063% (0.84 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 53 19.36 +/- 0.25 0.009% * 0.1490% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 53 26.51 +/- 0.46 0.001% * 0.2980% (0.31 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 7.19, residual support = 49.0: HG2 PRO 52 - HN CYS 53 4.08 +/- 0.35 91.904% * 94.9718% (0.25 7.19 49.01) = 99.928% kept HG2 MET 92 - HN CYS 53 6.73 +/- 1.19 7.440% * 0.8096% (0.76 0.02 0.02) = 0.069% HB2 ASP- 44 - HN CYS 53 10.77 +/- 0.76 0.340% * 0.2642% (0.25 0.02 0.02) = 0.001% QG GLU- 114 - HN CYS 53 12.95 +/- 0.63 0.104% * 0.7277% (0.69 0.02 0.02) = 0.001% HB2 GLU- 79 - HN CYS 53 14.66 +/- 0.74 0.047% * 0.6426% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 53 12.45 +/- 0.47 0.127% * 0.1434% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 53 16.18 +/- 0.80 0.027% * 0.1855% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 53 22.07 +/- 0.59 0.004% * 0.3614% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 53 22.29 +/- 1.23 0.004% * 0.2359% (0.22 0.02 0.02) = 0.000% QB MET 11 - HN CYS 53 31.32 +/- 2.03 0.001% * 0.8483% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HN CYS 53 32.59 +/- 0.69 0.000% * 0.8096% (0.76 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 981 (2.08, 8.09, 110.83 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 7.19, residual support = 49.0: HG3 PRO 52 - HN CYS 53 3.13 +/- 0.35 85.472% * 98.8839% (0.98 7.19 49.01) = 99.982% kept HB2 PRO 93 - HN CYS 53 4.38 +/- 0.23 12.300% * 0.1154% (0.41 0.02 0.02) = 0.017% HB2 ARG+ 54 - HN CYS 53 6.02 +/- 0.35 2.106% * 0.0491% (0.18 0.02 30.67) = 0.001% HG2 PRO 58 - HN CYS 53 9.82 +/- 0.16 0.109% * 0.2750% (0.98 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 53 14.08 +/- 0.29 0.012% * 0.0380% (0.14 0.02 0.02) = 0.000% HB2 GLU- 14 - HN CYS 53 26.21 +/- 1.15 0.000% * 0.2800% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HN CYS 53 24.46 +/- 0.97 0.000% * 0.0780% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN CYS 53 34.98 +/- 2.55 0.000% * 0.2806% (1.00 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.701, support = 6.5, residual support = 45.0: O HB3 PRO 52 - HN CYS 53 4.31 +/- 0.01 58.522% * 55.6544% (0.65 7.19 49.01) = 78.397% kept HG2 ARG+ 54 - HN CYS 53 5.15 +/- 0.29 20.990% * 42.7112% (0.90 3.98 30.67) = 21.579% kept HB ILE 56 - HN CYS 53 5.19 +/- 0.35 20.350% * 0.0474% (0.20 0.02 0.02) = 0.023% HB3 GLN 90 - HN CYS 53 13.97 +/- 0.62 0.052% * 0.1644% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HN CYS 53 15.22 +/- 0.30 0.030% * 0.1355% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN CYS 53 15.63 +/- 0.55 0.026% * 0.1451% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYS 53 18.22 +/- 0.44 0.010% * 0.2076% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN CYS 53 22.28 +/- 0.31 0.003% * 0.2209% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HN CYS 53 21.10 +/- 0.50 0.004% * 0.1548% (0.65 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYS 53 24.55 +/- 0.47 0.002% * 0.2264% (0.95 0.02 0.02) = 0.000% HG12 ILE 103 - HN CYS 53 21.20 +/- 0.53 0.004% * 0.0898% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYS 53 24.05 +/- 0.39 0.002% * 0.1829% (0.76 0.02 0.02) = 0.000% HB VAL 41 - HN CYS 53 21.47 +/- 0.32 0.004% * 0.0597% (0.25 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 983 (8.05, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 5.81, residual support = 43.9: T HN GLN 32 - HN LEU 31 2.62 +/- 0.17 97.535% * 98.9824% (0.78 5.81 43.89) = 99.998% kept HN ALA 34 - HN LEU 31 4.95 +/- 0.14 2.430% * 0.0630% (0.14 0.02 5.16) = 0.002% HN THR 94 - HN PHE 55 10.32 +/- 0.69 0.030% * 0.0497% (0.11 0.02 0.02) = 0.000% HN SER 85 - HN LEU 31 15.47 +/- 0.43 0.003% * 0.4073% (0.93 0.02 0.02) = 0.000% HN THR 94 - HN LEU 31 17.30 +/- 0.41 0.001% * 0.1018% (0.23 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 21.26 +/- 0.58 0.000% * 0.1987% (0.45 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 28.41 +/- 0.78 0.000% * 0.1663% (0.38 0.02 0.02) = 0.000% HN ALA 34 - HN PHE 55 27.21 +/- 0.49 0.000% * 0.0307% (0.07 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 984 (8.29, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.538, support = 6.87, residual support = 48.5: T HN GLN 30 - HN LEU 31 2.47 +/- 0.05 96.052% * 57.5369% (0.53 6.99 49.96) = 97.102% kept HN GLU- 29 - HN LEU 31 4.21 +/- 0.10 3.942% * 41.8433% (0.91 2.93 0.02) = 2.898% kept HN ASP- 86 - HN LEU 31 14.34 +/- 0.39 0.003% * 0.1882% (0.60 0.02 0.02) = 0.000% HN VAL 18 - HN LEU 31 14.84 +/- 0.48 0.002% * 0.0809% (0.26 0.02 0.02) = 0.000% HN VAL 18 - HN PHE 55 17.32 +/- 0.53 0.001% * 0.0395% (0.13 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 22.57 +/- 0.53 0.000% * 0.0918% (0.29 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 27.54 +/- 0.70 0.000% * 0.1391% (0.44 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 26.04 +/- 0.67 0.000% * 0.0804% (0.26 0.02 0.02) = 0.000% Distance limit 3.35 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 = 2.74, residual support = 19.0: O HA PHE 55 - HN PHE 55 2.90 +/- 0.01 94.716% * 93.7450% (0.48 2.74 18.96) = 99.983% kept HA TRP 27 - HN LEU 31 4.83 +/- 0.23 4.623% * 0.1900% (0.13 0.02 8.44) = 0.010% HA ALA 110 - HN PHE 55 6.73 +/- 0.33 0.635% * 1.0104% (0.71 0.02 0.02) = 0.007% HA ALA 91 - HN PHE 55 13.40 +/- 0.82 0.011% * 0.4632% (0.33 0.02 0.02) = 0.000% HA VAL 107 - HN PHE 55 14.10 +/- 0.31 0.007% * 0.6379% (0.45 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 15.92 +/- 0.78 0.004% * 0.9022% (0.64 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 18.36 +/- 0.94 0.002% * 0.6834% (0.48 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 20.43 +/- 0.32 0.001% * 0.4832% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 22.73 +/- 0.50 0.000% * 0.7654% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 31 21.89 +/- 0.52 0.001% * 0.3509% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HN PHE 55 22.92 +/- 0.70 0.000% * 0.2508% (0.18 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 26.97 +/- 0.57 0.000% * 0.5176% (0.37 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 986 (3.33, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 3.07, residual support = 19.0: O QB PHE 55 - HN PHE 55 2.17 +/- 0.30 98.651% * 94.4829% (0.79 3.07 18.96) = 99.992% kept HD2 ARG+ 54 - HN PHE 55 5.41 +/- 0.39 0.813% * 0.5391% (0.69 0.02 2.29) = 0.005% HB3 CYS 53 - HN PHE 55 5.64 +/- 0.25 0.394% * 0.5737% (0.73 0.02 0.02) = 0.002% HD3 PRO 93 - HN PHE 55 7.28 +/- 0.69 0.078% * 0.6202% (0.79 0.02 0.02) = 0.001% HB2 PHE 59 - HN PHE 55 7.99 +/- 0.39 0.063% * 0.5191% (0.66 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 18.84 +/- 0.65 0.000% * 0.4708% (0.60 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 20.92 +/- 0.51 0.000% * 0.6215% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 21.48 +/- 0.88 0.000% * 0.3932% (0.50 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 31 21.81 +/- 0.64 0.000% * 0.4346% (0.56 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 22.57 +/- 0.50 0.000% * 0.4698% (0.60 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 23.95 +/- 0.77 0.000% * 0.4666% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 28.85 +/- 1.15 0.000% * 0.4084% (0.52 0.02 0.02) = 0.000% Distance limit 3.00 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 = 3.72, residual support = 16.3: HA ASN 28 - HN LEU 31 3.05 +/- 0.08 71.511% * 67.4325% (0.50 3.80 18.42) = 86.619% kept O HA ARG+ 54 - HN PHE 55 3.58 +/- 0.04 27.178% * 27.3943% (0.25 3.17 2.29) = 13.373% kept HA THR 26 - HN LEU 31 6.31 +/- 0.13 0.915% * 0.2745% (0.39 0.02 0.02) = 0.005% HA ALA 34 - HN LEU 31 7.57 +/- 0.15 0.310% * 0.4095% (0.58 0.02 5.16) = 0.002% HA1 GLY 101 - HN LEU 31 11.27 +/- 2.31 0.050% * 0.4234% (0.60 0.02 0.02) = 0.000% HA LEU 115 - HN PHE 55 11.36 +/- 0.30 0.027% * 0.4860% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN PHE 55 14.19 +/- 0.23 0.007% * 0.5300% (0.75 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 31 22.16 +/- 0.42 0.000% * 0.3681% (0.52 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 25.95 +/- 0.90 0.000% * 0.4679% (0.66 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 25.35 +/- 0.43 0.000% * 0.4014% (0.57 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 27.41 +/- 0.43 0.000% * 0.5407% (0.77 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 28.23 +/- 1.64 0.000% * 0.5590% (0.79 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 27.11 +/- 0.64 0.000% * 0.3624% (0.51 0.02 0.02) = 0.000% HA ALA 124 - HN PHE 55 24.75 +/- 0.29 0.000% * 0.1247% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 31 25.71 +/- 0.77 0.000% * 0.1310% (0.19 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 31 25.49 +/- 1.13 0.000% * 0.0945% (0.13 0.02 0.02) = 0.000% Distance limit 3.84 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 = 7.11, residual support = 232.0: O HA LEU 31 - HN LEU 31 2.80 +/- 0.05 100.000% * 99.8630% (0.60 7.11 232.04) = 100.000% kept HA LEU 31 - HN PHE 55 25.60 +/- 0.68 0.000% * 0.1370% (0.29 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.466, support = 5.37, residual support = 35.1: HB2 GLN 30 - HN LEU 31 3.50 +/- 0.32 40.257% * 34.3190% (0.48 6.16 49.96) = 56.360% kept HB2 ARG+ 54 - HN PHE 55 3.32 +/- 0.28 52.433% * 14.5869% (0.39 3.26 2.29) = 31.200% kept HG3 GLN 30 - HN LEU 31 4.97 +/- 0.44 6.219% * 49.0264% (0.60 7.11 49.96) = 12.438% kept HB2 PRO 93 - HN PHE 55 6.88 +/- 0.65 0.876% * 0.0409% (0.18 0.02 0.02) = 0.001% HB3 GLU- 25 - HN LEU 31 9.23 +/- 0.58 0.122% * 0.0430% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN PHE 55 11.24 +/- 0.27 0.036% * 0.1040% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 13.67 +/- 0.43 0.011% * 0.1472% (0.64 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LEU 31 13.45 +/- 0.99 0.012% * 0.1207% (0.52 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 13.66 +/- 1.34 0.014% * 0.0678% (0.29 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 14.47 +/- 0.57 0.008% * 0.1040% (0.45 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 16.10 +/- 0.53 0.004% * 0.0678% (0.29 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 19.06 +/- 0.73 0.001% * 0.1207% (0.52 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 18.75 +/- 0.77 0.002% * 0.0895% (0.39 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 22.78 +/- 0.89 0.001% * 0.1594% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 24.52 +/- 1.16 0.000% * 0.1821% (0.79 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 24.10 +/- 0.74 0.000% * 0.1472% (0.64 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 22.26 +/- 0.84 0.001% * 0.0788% (0.34 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 23.12 +/- 0.56 0.000% * 0.0895% (0.39 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 24.28 +/- 0.56 0.000% * 0.1115% (0.48 0.02 0.02) = 0.000% HB2 PRO 93 - HN LEU 31 20.04 +/- 0.68 0.001% * 0.0310% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 25.93 +/- 0.46 0.000% * 0.0788% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 30.70 +/- 0.34 0.000% * 0.1594% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 28.08 +/- 0.71 0.000% * 0.0678% (0.29 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 55 29.27 +/- 0.80 0.000% * 0.0567% (0.25 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 990 (1.34, 7.85, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.777, support = 7.11, residual support = 232.0: O HB2 LEU 31 - HN LEU 31 2.41 +/- 0.11 99.703% * 95.9906% (0.78 7.11 232.04) = 100.000% kept HB3 PRO 93 - HN PHE 55 6.94 +/- 0.64 0.220% * 0.1145% (0.33 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 31 10.12 +/- 1.19 0.024% * 0.2804% (0.81 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 11.89 +/- 0.33 0.007% * 0.3058% (0.88 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 11.43 +/- 0.49 0.009% * 0.1573% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 12.43 +/- 0.39 0.006% * 0.2470% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 11.89 +/- 0.40 0.007% * 0.1205% (0.35 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 31 12.22 +/- 0.38 0.006% * 0.1213% (0.35 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 12.84 +/- 0.41 0.005% * 0.1563% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 12.90 +/- 0.48 0.005% * 0.1573% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 14.92 +/- 0.65 0.002% * 0.3225% (0.93 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 17.17 +/- 0.65 0.001% * 0.3204% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 15.13 +/- 0.52 0.002% * 0.1205% (0.35 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 20.08 +/- 0.66 0.000% * 0.2347% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 31 16.77 +/- 1.20 0.001% * 0.0640% (0.18 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 21.85 +/- 1.10 0.000% * 0.3058% (0.88 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 19.79 +/- 1.13 0.000% * 0.1492% (0.43 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 21.16 +/- 0.42 0.000% * 0.1492% (0.43 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 21.72 +/- 1.30 0.000% * 0.1368% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 25.79 +/- 0.49 0.000% * 0.2470% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN PHE 55 19.09 +/- 0.91 0.000% * 0.0312% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 26.64 +/- 0.99 0.000% * 0.1317% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 26.45 +/- 0.41 0.000% * 0.0768% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 55 32.33 +/- 0.53 0.000% * 0.0592% (0.17 0.02 0.02) = 0.000% Distance limit 3.14 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 = 7.11, residual support = 232.0: O HB3 LEU 31 - HN LEU 31 3.53 +/- 0.02 97.776% * 98.4021% (0.83 7.11 232.04) = 99.999% kept HD3 LYS+ 112 - HN PHE 55 8.09 +/- 1.01 1.344% * 0.0465% (0.14 0.02 0.86) = 0.001% QB ALA 20 - HN LEU 31 11.15 +/- 0.33 0.100% * 0.2768% (0.83 0.02 0.02) = 0.000% QG1 VAL 24 - HN LEU 31 9.15 +/- 0.20 0.326% * 0.0687% (0.21 0.02 0.02) = 0.000% QG2 VAL 107 - HN PHE 55 8.98 +/- 0.29 0.368% * 0.0465% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - HN PHE 55 12.31 +/- 0.49 0.056% * 0.1390% (0.42 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 15.66 +/- 0.61 0.013% * 0.1350% (0.41 0.02 0.02) = 0.000% QG2 VAL 107 - HN LEU 31 17.22 +/- 0.29 0.007% * 0.0953% (0.29 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 22.05 +/- 0.56 0.002% * 0.2849% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 22.65 +/- 0.58 0.001% * 0.1624% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 20.36 +/- 0.37 0.003% * 0.0792% (0.24 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 26.33 +/- 0.92 0.001% * 0.1350% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN PHE 55 21.06 +/- 1.22 0.002% * 0.0335% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LEU 31 27.91 +/- 1.45 0.000% * 0.0953% (0.29 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 992 (0.79, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.639, support = 7.57, residual support = 232.0: HG LEU 31 - HN LEU 31 2.63 +/- 0.31 93.589% * 98.3612% (0.64 7.58 232.04) = 99.986% kept QD1 ILE 56 - HN PHE 55 4.55 +/- 0.16 4.349% * 0.1828% (0.45 0.02 14.97) = 0.009% QD2 LEU 73 - HN LEU 31 5.91 +/- 0.49 1.358% * 0.3158% (0.78 0.02 1.30) = 0.005% QG1 VAL 41 - HN LEU 31 6.07 +/- 0.21 0.700% * 0.0662% (0.16 0.02 0.02) = 0.001% QD2 LEU 73 - HN PHE 55 16.61 +/- 1.14 0.002% * 0.1540% (0.38 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 31 19.69 +/- 0.37 0.001% * 0.3747% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 21.10 +/- 0.58 0.000% * 0.2597% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 19.93 +/- 0.57 0.001% * 0.1267% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 24.47 +/- 1.09 0.000% * 0.1267% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HN PHE 55 20.20 +/- 0.47 0.001% * 0.0323% (0.08 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.01 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 6.87, residual support = 232.0: QD2 LEU 31 - HN LEU 31 2.44 +/- 0.34 99.797% * 97.7398% (0.18 6.87 232.04) = 99.997% kept QG2 VAL 43 - HN LEU 31 7.61 +/- 0.55 0.199% * 1.4258% (0.92 0.02 0.02) = 0.003% QG2 VAL 43 - HN PHE 55 14.09 +/- 0.46 0.003% * 0.6955% (0.45 0.02 0.02) = 0.000% QD2 LEU 31 - HN PHE 55 19.49 +/- 0.68 0.001% * 0.1389% (0.09 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 994 (0.60, 7.85, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.601, support = 1.3, residual support = 1.3: QD1 LEU 73 - HN LEU 31 3.91 +/- 0.39 95.688% * 86.5127% (0.60 1.30 1.30) = 99.934% kept QG1 VAL 83 - HN LEU 31 8.15 +/- 0.53 1.500% * 1.3303% (0.60 0.02 0.02) = 0.024% QD2 LEU 80 - HN LEU 31 9.14 +/- 0.56 0.764% * 1.9846% (0.90 0.02 0.02) = 0.018% QD2 LEU 115 - HN PHE 55 8.03 +/- 0.27 1.553% * 0.9490% (0.43 0.02 0.02) = 0.018% QD1 LEU 63 - HN PHE 55 10.53 +/- 0.50 0.315% * 0.6490% (0.29 0.02 0.02) = 0.002% QD1 LEU 104 - HN LEU 31 13.30 +/- 0.66 0.083% * 2.0383% (0.92 0.02 0.02) = 0.002% QD1 LEU 63 - HN LEU 31 13.81 +/- 0.64 0.055% * 1.3303% (0.60 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 31 19.93 +/- 0.55 0.006% * 1.9453% (0.88 0.02 0.02) = 0.000% QD2 LEU 80 - HN PHE 55 18.26 +/- 0.58 0.011% * 0.9682% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 17.99 +/- 0.69 0.013% * 0.6490% (0.29 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 20.49 +/- 0.62 0.006% * 0.9943% (0.45 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 20.03 +/- 0.64 0.006% * 0.6490% (0.29 0.02 0.02) = 0.000% Distance limit 4.75 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 = 0.675, support = 8.0, residual support = 49.9: HB3 GLN 30 - HN LEU 31 3.07 +/- 0.26 83.495% * 97.9517% (0.68 8.00 49.96) = 99.987% kept HB ILE 56 - HN PHE 55 4.09 +/- 0.12 16.171% * 0.0617% (0.17 0.02 14.97) = 0.012% HB3 PRO 58 - HN PHE 55 8.33 +/- 0.16 0.222% * 0.1612% (0.44 0.02 0.02) = 0.000% HB2 MET 92 - HN PHE 55 10.72 +/- 0.77 0.066% * 0.1427% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 13.43 +/- 0.27 0.012% * 0.1774% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - HN LEU 31 12.40 +/- 0.27 0.020% * 0.0520% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 31 15.28 +/- 1.69 0.006% * 0.1266% (0.35 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 21.92 +/- 3.21 0.001% * 0.1909% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 22.79 +/- 0.50 0.001% * 0.2925% (0.81 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 55 16.32 +/- 0.72 0.004% * 0.0254% (0.07 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 25.00 +/- 0.55 0.000% * 0.3305% (0.91 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 31 22.68 +/- 0.66 0.001% * 0.1266% (0.35 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 24.09 +/- 0.65 0.000% * 0.1194% (0.33 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 55 27.29 +/- 1.75 0.000% * 0.0617% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 31.27 +/- 0.56 0.000% * 0.0865% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 36.25 +/- 2.39 0.000% * 0.0931% (0.26 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.01 A, kept. Peak 996 (2.72, 7.85, 118.81 ppm): 6 chemical-shift based assignments, quality = 0.542, support = 5.66, residual support = 42.4: HG2 GLN 30 - HN LEU 31 4.86 +/- 0.20 50.450% * 75.4845% (0.49 6.95 49.96) = 76.086% kept HB3 ASN 28 - HN LEU 31 4.87 +/- 0.10 49.516% * 24.1727% (0.71 1.53 18.42) = 23.914% kept QE LYS+ 121 - HN LEU 31 20.14 +/- 1.39 0.011% * 0.0558% (0.13 0.02 0.02) = 0.000% QE LYS+ 121 - HN PHE 55 18.28 +/- 1.14 0.019% * 0.0272% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 25.11 +/- 0.73 0.003% * 0.1059% (0.24 0.02 0.02) = 0.000% HB3 ASN 28 - HN PHE 55 27.91 +/- 0.99 0.001% * 0.1538% (0.35 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.01 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.639, support = 6.38, residual support = 49.9: O HA GLN 30 - HN LEU 31 3.57 +/- 0.02 88.591% * 96.6594% (0.64 6.38 49.96) = 99.988% kept HB2 CYS 53 - HN PHE 55 5.26 +/- 0.26 9.044% * 0.0598% (0.13 0.02 0.02) = 0.006% HD3 PRO 52 - HN PHE 55 6.94 +/- 0.23 1.691% * 0.1644% (0.35 0.02 0.02) = 0.003% HB THR 39 - HN LEU 31 9.43 +/- 0.55 0.284% * 0.3201% (0.68 0.02 0.02) = 0.001% HB3 SER 37 - HN LEU 31 9.37 +/- 0.25 0.278% * 0.2496% (0.53 0.02 0.02) = 0.001% HB3 SER 82 - HN LEU 31 14.00 +/- 0.95 0.027% * 0.4321% (0.91 0.02 0.02) = 0.000% QB SER 13 - HN LEU 31 16.63 +/- 2.93 0.024% * 0.3369% (0.71 0.02 0.02) = 0.000% HB THR 118 - HN PHE 55 13.21 +/- 0.31 0.035% * 0.0479% (0.10 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 17.50 +/- 0.40 0.007% * 0.2496% (0.53 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 15.68 +/- 0.61 0.013% * 0.1218% (0.26 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 25.69 +/- 0.62 0.001% * 0.3369% (0.71 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 31 22.35 +/- 0.66 0.002% * 0.1226% (0.26 0.02 0.02) = 0.000% HB THR 118 - HN LEU 31 21.54 +/- 0.37 0.002% * 0.0982% (0.21 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 25.49 +/- 0.67 0.001% * 0.2108% (0.44 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 26.25 +/- 0.57 0.001% * 0.1562% (0.33 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 27.13 +/- 1.06 0.000% * 0.1644% (0.35 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 26.63 +/- 0.70 0.001% * 0.1477% (0.31 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 29.22 +/- 0.47 0.000% * 0.1218% (0.26 0.02 0.02) = 0.000% Distance limit 4.10 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 = 6.31, residual support = 161.7: O HA ARG+ 54 - HN ARG+ 54 2.69 +/- 0.02 99.922% * 96.8970% (0.61 6.31 161.66) = 100.000% kept HA LEU 115 - HN ARG+ 54 13.41 +/- 0.21 0.006% * 0.4739% (0.94 0.02 0.02) = 0.000% HA LEU 115 - HN ASP- 62 10.32 +/- 0.37 0.032% * 0.0887% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 10.50 +/- 0.41 0.029% * 0.0575% (0.11 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 16.46 +/- 0.24 0.002% * 0.3073% (0.61 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 14.94 +/- 0.36 0.003% * 0.0575% (0.11 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 16.53 +/- 0.42 0.002% * 0.0468% (0.09 0.02 0.02) = 0.000% HA LYS+ 81 - HN ARG+ 54 18.54 +/- 0.56 0.001% * 0.0832% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 25.26 +/- 0.84 0.000% * 0.4750% (0.95 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 19.55 +/- 0.43 0.001% * 0.0841% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 27.45 +/- 0.35 0.000% * 0.4493% (0.89 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 21.86 +/- 0.66 0.000% * 0.0889% (0.18 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 28.69 +/- 1.66 0.000% * 0.3803% (0.76 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 26.69 +/- 0.29 0.000% * 0.2499% (0.50 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 22.92 +/- 1.08 0.000% * 0.0712% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN ARG+ 54 25.89 +/- 0.59 0.000% * 0.1466% (0.29 0.02 0.02) = 0.000% HA THR 26 - HN ASP- 62 22.99 +/- 0.51 0.000% * 0.0274% (0.05 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 62 22.39 +/- 0.54 0.000% * 0.0156% (0.03 0.02 0.02) = 0.000% Distance limit 3.52 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 = 4.1, residual support = 70.9: O HB2 TRP 49 - HN TRP 49 3.64 +/- 0.03 99.912% * 98.1292% (0.98 4.10 70.95) = 100.000% kept HA2 GLY 109 - HN TRP 49 12.82 +/- 0.65 0.056% * 0.4379% (0.90 0.02 0.02) = 0.000% HA ALA 84 - HN TRP 49 14.27 +/- 0.51 0.029% * 0.4839% (0.99 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 21.91 +/- 0.31 0.002% * 0.4619% (0.95 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 22.83 +/- 0.38 0.002% * 0.4872% (1.00 0.02 0.02) = 0.000% Distance limit 4.58 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 = 2.68, residual support = 17.1: QB ALA 47 - HE1 TRP 49 2.25 +/- 0.15 99.997% * 98.6373% (1.00 2.68 17.06) = 100.000% kept HG2 LYS+ 112 - HE1 TRP 49 14.70 +/- 0.75 0.001% * 0.5060% (0.69 0.02 0.02) = 0.000% QG1 VAL 42 - HE1 TRP 49 15.49 +/- 0.49 0.001% * 0.7109% (0.97 0.02 0.02) = 0.000% QB ALA 64 - HE1 TRP 49 16.81 +/- 0.55 0.001% * 0.1458% (0.20 0.02 0.02) = 0.000% Distance limit 4.51 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 = 3.96, residual support = 17.1: QB ALA 47 - HN TRP 49 2.44 +/- 0.11 99.996% * 99.0735% (1.00 3.96 17.06) = 100.000% kept QG1 VAL 42 - HN TRP 49 15.41 +/- 0.33 0.002% * 0.4834% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 16.07 +/- 0.66 0.001% * 0.3440% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN TRP 49 15.69 +/- 0.39 0.001% * 0.0991% (0.20 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.881, support = 0.186, residual support = 0.0196: HB2 CYS 53 - HN ALA 47 4.70 +/- 0.47 73.267% * 73.2260% (0.90 0.19 0.02) = 98.233% kept HD3 PRO 52 - HN ALA 47 5.66 +/- 0.34 26.145% * 3.5374% (0.41 0.02 0.02) = 1.693% HD2 PRO 58 - HN ALA 47 10.68 +/- 0.36 0.532% * 6.8899% (0.80 0.02 0.02) = 0.067% HA VAL 83 - HN ALA 47 16.31 +/- 0.56 0.044% * 6.2481% (0.73 0.02 0.02) = 0.005% HA GLN 30 - HN ALA 47 21.20 +/- 0.62 0.009% * 4.1882% (0.49 0.02 0.02) = 0.001% HA GLU- 100 - HN ALA 47 26.48 +/- 0.44 0.002% * 5.9104% (0.69 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 8 structures by 0.35 A, eliminated. Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 34.9: O HB2 ASP- 44 - HN ASP- 44 2.59 +/- 0.48 97.348% * 96.4614% (0.87 3.03 34.91) = 99.984% kept HB3 PHE 72 - HN ASP- 44 5.72 +/- 0.92 2.604% * 0.5610% (0.76 0.02 0.02) = 0.016% QG GLN 90 - HN ASP- 44 11.97 +/- 0.95 0.015% * 0.5042% (0.69 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 44 13.09 +/- 0.86 0.011% * 0.6944% (0.95 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 44 13.14 +/- 0.83 0.011% * 0.2504% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 14.99 +/- 1.48 0.004% * 0.6131% (0.84 0.02 0.02) = 0.000% HG2 MET 92 - HN ASP- 44 14.09 +/- 0.90 0.007% * 0.1286% (0.18 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 23.04 +/- 2.51 0.000% * 0.6583% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 44 20.16 +/- 0.78 0.001% * 0.1286% (0.18 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.817, support = 0.0191, residual support = 1.82: HB2 LEU 73 - HN ASP- 44 6.12 +/- 0.71 76.885% * 13.8924% (0.87 0.02 2.17) = 83.980% kept QG1 ILE 56 - HN ASP- 44 9.01 +/- 0.31 8.049% * 9.7139% (0.61 0.02 0.02) = 6.148% kept QD LYS+ 106 - HN ASP- 44 11.29 +/- 1.51 4.232% * 15.6984% (0.98 0.02 0.02) = 5.223% kept QD LYS+ 99 - HN ASP- 44 13.21 +/- 0.27 0.840% * 15.8738% (0.99 0.02 0.02) = 1.048% HB ILE 89 - HN ASP- 44 9.75 +/- 0.40 5.328% * 2.4711% (0.15 0.02 0.02) = 1.035% HB3 MET 92 - HN ASP- 44 12.66 +/- 0.54 1.053% * 11.6297% (0.73 0.02 0.02) = 0.963% HG3 PRO 93 - HN ASP- 44 11.21 +/- 0.49 2.277% * 4.9432% (0.31 0.02 0.02) = 0.885% HB3 LYS+ 99 - HN ASP- 44 13.30 +/- 0.48 0.831% * 7.7956% (0.49 0.02 0.02) = 0.509% HD2 LYS+ 111 - HN ASP- 44 17.87 +/- 0.32 0.136% * 9.7139% (0.61 0.02 0.02) = 0.104% QD LYS+ 102 - HN ASP- 44 16.22 +/- 0.95 0.258% * 2.8048% (0.18 0.02 0.02) = 0.057% HB2 LEU 123 - HN ASP- 44 18.40 +/- 0.62 0.112% * 5.4630% (0.34 0.02 0.02) = 0.048% Distance limit 4.58 A violated in 19 structures by 1.37 A, eliminated. Peak unassigned. Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.571, support = 0.0192, residual support = 0.211: HB2 LYS+ 74 - HN ASP- 44 5.99 +/- 0.62 59.164% * 11.2006% (0.65 0.02 0.23) = 71.985% kept HD3 LYS+ 74 - HN ASP- 44 6.58 +/- 0.65 34.282% * 4.8140% (0.28 0.02 0.23) = 17.927% kept QG2 THR 26 - HN ASP- 44 9.84 +/- 0.41 3.687% * 15.5278% (0.90 0.02 0.02) = 6.219% kept HG2 LYS+ 65 - HN ASP- 44 12.00 +/- 0.76 1.083% * 16.3785% (0.95 0.02 0.02) = 1.926% QD LYS+ 66 - HN ASP- 44 14.08 +/- 0.60 0.430% * 15.5278% (0.90 0.02 0.02) = 0.725% HD2 LYS+ 121 - HN ASP- 44 15.59 +/- 0.63 0.217% * 16.9713% (0.98 0.02 0.02) = 0.399% HG LEU 104 - HN ASP- 44 14.03 +/- 0.74 0.424% * 7.1180% (0.41 0.02 0.02) = 0.328% HB3 LYS+ 121 - HN ASP- 44 14.14 +/- 0.51 0.388% * 7.1180% (0.41 0.02 0.02) = 0.300% HB3 LYS+ 111 - HN ASP- 44 14.51 +/- 0.34 0.327% * 5.3440% (0.31 0.02 0.02) = 0.190% Distance limit 4.72 A violated in 16 structures by 0.78 A, eliminated. Peak unassigned. Peak 1007 (1.35, 8.78, 123.55 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 3.35, residual support = 34.9: O HB3 ASP- 44 - HN ASP- 44 3.34 +/- 0.11 98.048% * 95.3413% (0.99 3.35 34.91) = 99.989% kept HB2 LEU 63 - HN ASP- 44 7.51 +/- 0.77 0.925% * 0.5434% (0.95 0.02 0.02) = 0.005% HB3 PRO 93 - HN ASP- 44 8.92 +/- 0.56 0.304% * 0.4798% (0.84 0.02 0.02) = 0.002% QB ALA 84 - HN ASP- 44 9.18 +/- 0.29 0.236% * 0.4983% (0.87 0.02 0.02) = 0.001% HG LEU 98 - HN ASP- 44 9.77 +/- 1.39 0.216% * 0.5434% (0.95 0.02 0.02) = 0.001% HB3 LEU 80 - HN ASP- 44 10.27 +/- 0.75 0.130% * 0.4983% (0.87 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 12.59 +/- 1.01 0.040% * 0.4171% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 44 11.95 +/- 1.29 0.065% * 0.1597% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 16.15 +/- 0.36 0.008% * 0.3716% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 44 14.83 +/- 0.41 0.013% * 0.2156% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 17.88 +/- 0.56 0.004% * 0.5694% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ASP- 44 17.51 +/- 0.45 0.005% * 0.1137% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 44 19.20 +/- 0.37 0.003% * 0.1597% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 44 18.42 +/- 0.69 0.004% * 0.0886% (0.15 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1008 (0.75, 8.78, 123.55 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 4.16, residual support = 15.4: QG1 VAL 43 - HN ASP- 44 4.31 +/- 0.12 77.536% * 97.7600% (0.90 4.17 15.38) = 99.852% kept QG2 VAL 18 - HN ASP- 44 5.78 +/- 0.58 15.132% * 0.5217% (1.00 0.02 0.02) = 0.104% QG2 THR 46 - HN ASP- 44 6.97 +/- 0.51 5.207% * 0.5183% (0.99 0.02 0.02) = 0.036% QG1 VAL 41 - HN ASP- 44 9.12 +/- 0.31 0.903% * 0.3797% (0.73 0.02 0.02) = 0.005% QD1 ILE 19 - HN ASP- 44 9.71 +/- 0.31 0.614% * 0.3996% (0.76 0.02 0.02) = 0.003% HG LEU 31 - HN ASP- 44 10.48 +/- 1.15 0.507% * 0.1035% (0.20 0.02 0.02) = 0.001% QD2 LEU 104 - HN ASP- 44 13.05 +/- 0.44 0.102% * 0.3172% (0.61 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.07 A, kept. Peak 1009 (0.06, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.7, residual support = 15.4: QG2 VAL 43 - HN ASP- 44 2.97 +/- 0.26 98.342% * 99.0014% (0.65 3.70 15.38) = 99.995% kept QD2 LEU 31 - HN ASP- 44 7.70 +/- 0.75 0.517% * 0.6316% (0.76 0.02 0.02) = 0.003% QD1 ILE 89 - HN ASP- 44 6.61 +/- 0.19 0.929% * 0.1119% (0.14 0.02 0.02) = 0.001% QG2 VAL 83 - HN ASP- 44 8.61 +/- 0.63 0.213% * 0.2551% (0.31 0.02 0.02) = 0.001% Distance limit 3.50 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 = 0.516, support = 0.0196, residual support = 0.0196: HA PHE 45 - HN VAL 43 7.78 +/- 0.10 97.571% * 36.5033% (0.53 0.02 0.02) = 98.042% kept HA ASP- 78 - HN VAL 43 16.93 +/- 0.20 0.924% * 42.0822% (0.61 0.02 0.02) = 1.071% HA THR 23 - HN VAL 43 15.63 +/- 0.29 1.505% * 21.4145% (0.31 0.02 0.02) = 0.887% Distance limit 4.60 A violated in 20 structures by 3.18 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 4.33 +/- 0.08 100.000% *100.0000% (0.53 1.50 16.41) = 100.000% kept Distance limit 4.58 A violated in 0 structures by 0.00 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 2.56 +/- 0.28 99.844% * 97.4132% (0.97 2.96 16.41) = 99.999% kept HB VAL 70 - HN VAL 43 8.94 +/- 0.44 0.069% * 0.6123% (0.90 0.02 0.02) = 0.000% HB2 ASP- 105 - HN VAL 43 8.97 +/- 0.23 0.068% * 0.1898% (0.28 0.02 0.02) = 0.000% QG GLN 17 - HN VAL 43 13.27 +/- 0.53 0.007% * 0.5702% (0.84 0.02 0.02) = 0.000% HG2 GLU- 100 - HN VAL 43 13.64 +/- 0.64 0.005% * 0.3865% (0.57 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 13.75 +/- 0.45 0.005% * 0.3323% (0.49 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 17.53 +/- 0.31 0.001% * 0.4957% (0.73 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1013 (1.76, 9.16, 125.94 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.25, residual support = 60.7: O HB VAL 43 - HN VAL 43 2.78 +/- 0.12 99.917% * 98.9829% (0.87 4.25 60.68) = 100.000% kept HB2 LYS+ 99 - HN VAL 43 10.66 +/- 0.41 0.033% * 0.4103% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN VAL 43 10.18 +/- 0.30 0.044% * 0.0940% (0.18 0.02 0.02) = 0.000% QD LYS+ 81 - HN VAL 43 16.23 +/- 0.61 0.003% * 0.4299% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 43 15.13 +/- 0.51 0.004% * 0.0828% (0.15 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.821, support = 5.64, residual support = 41.5: HB VAL 42 - HN VAL 43 4.28 +/- 0.07 57.683% * 92.0919% (0.84 5.74 42.19) = 98.343% kept HG LEU 98 - HN VAL 43 5.81 +/- 1.34 17.724% * 4.8390% (0.49 0.52 0.02) = 1.588% HB3 LEU 73 - HN VAL 43 7.16 +/- 0.85 3.759% * 0.3447% (0.90 0.02 4.27) = 0.024% HB3 ASP- 44 - HN VAL 43 5.70 +/- 0.37 10.946% * 0.0958% (0.25 0.02 15.38) = 0.019% HG3 LYS+ 106 - HN VAL 43 8.43 +/- 1.24 1.894% * 0.3835% (1.00 0.02 0.02) = 0.013% QB LEU 98 - HN VAL 43 6.36 +/- 0.30 5.731% * 0.0673% (0.18 0.02 0.02) = 0.007% HB2 LEU 63 - HN VAL 43 8.14 +/- 0.72 1.477% * 0.0673% (0.18 0.02 0.02) = 0.002% QB ALA 84 - HN VAL 43 9.96 +/- 0.28 0.371% * 0.2331% (0.61 0.02 0.02) = 0.002% HB3 PRO 93 - HN VAL 43 10.78 +/- 0.41 0.235% * 0.2486% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 65 - HN VAL 43 14.11 +/- 0.72 0.048% * 0.3210% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 43 14.29 +/- 0.66 0.043% * 0.3548% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN VAL 43 13.81 +/- 0.26 0.052% * 0.2937% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 17.99 +/- 0.38 0.011% * 0.3709% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN VAL 43 16.17 +/- 0.67 0.021% * 0.1442% (0.38 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 43 20.62 +/- 1.97 0.006% * 0.1442% (0.38 0.02 0.02) = 0.000% Distance limit 4.60 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 = 5.39, residual support = 60.7: QG1 VAL 43 - HN VAL 43 2.51 +/- 0.29 99.355% * 98.2571% (0.90 5.39 60.68) = 99.998% kept QG1 VAL 41 - HN VAL 43 6.51 +/- 0.32 0.398% * 0.2955% (0.73 0.02 2.94) = 0.001% QG2 VAL 18 - HN VAL 43 8.50 +/- 0.57 0.105% * 0.4060% (1.00 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 43 10.18 +/- 0.46 0.028% * 0.4033% (0.99 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 43 9.57 +/- 0.44 0.045% * 0.2468% (0.61 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 11.13 +/- 0.33 0.017% * 0.3109% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 43 9.16 +/- 0.99 0.051% * 0.0805% (0.20 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.721, support = 2.86, residual support = 2.92: QG2 VAL 41 - HN VAL 43 4.52 +/- 0.37 41.548% * 96.9814% (0.73 2.88 2.94) = 99.288% kept QD2 LEU 98 - HN VAL 43 4.85 +/- 0.96 35.533% * 0.4874% (0.53 0.02 0.02) = 0.427% QD1 LEU 63 - HN VAL 43 5.41 +/- 0.28 13.600% * 0.4153% (0.45 0.02 0.02) = 0.139% QD2 LEU 63 - HN VAL 43 6.64 +/- 0.62 4.322% * 0.9080% (0.98 0.02 0.02) = 0.097% QD1 LEU 73 - HN VAL 43 6.63 +/- 0.52 4.242% * 0.4153% (0.45 0.02 4.27) = 0.043% QD1 LEU 80 - HN VAL 43 10.34 +/- 1.72 0.400% * 0.4874% (0.53 0.02 0.02) = 0.005% QD2 LEU 115 - HN VAL 43 11.05 +/- 0.56 0.184% * 0.1622% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - HN VAL 43 11.21 +/- 0.54 0.172% * 0.1429% (0.15 0.02 0.02) = 0.001% Distance limit 4.35 A violated in 9 structures by 0.26 A, eliminated. Peak unassigned. Peak 1017 (0.37, 9.16, 125.94 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.17, residual support = 42.2: QG1 VAL 42 - HN VAL 43 2.62 +/- 0.13 99.840% * 99.2503% (0.97 5.17 42.19) = 100.000% kept QB ALA 64 - HN VAL 43 7.85 +/- 0.41 0.151% * 0.0788% (0.20 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 43 12.82 +/- 0.11 0.008% * 0.3973% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 16.46 +/- 1.04 0.002% * 0.2735% (0.69 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.845, support = 0.02, residual support = 0.02: QD1 ILE 89 - HN VAL 43 6.20 +/- 0.16 49.935% * 34.1913% (0.90 0.02 0.02) = 53.673% kept QD2 LEU 31 - HN VAL 43 6.44 +/- 0.64 41.664% * 27.6841% (0.73 0.02 0.02) = 36.260% kept QG2 VAL 83 - HN VAL 43 8.43 +/- 0.50 8.400% * 38.1246% (1.00 0.02 0.02) = 10.068% kept Distance limit 4.06 A violated in 20 structures by 1.44 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.13, residual support = 22.8: HB VAL 41 - HN VAL 42 4.17 +/- 0.17 76.868% * 97.7263% (0.97 5.13 22.82) = 99.970% kept HB2 LEU 71 - HN VAL 42 5.38 +/- 0.72 20.846% * 0.0879% (0.22 0.02 2.28) = 0.024% HG12 ILE 103 - HN VAL 42 9.59 +/- 0.62 0.551% * 0.3949% (1.00 0.02 0.02) = 0.003% QB LYS+ 66 - HN VAL 42 10.27 +/- 0.53 0.360% * 0.3298% (0.84 0.02 0.02) = 0.002% HB3 ASP- 105 - HN VAL 42 9.18 +/- 0.28 0.684% * 0.0609% (0.15 0.02 0.02) = 0.001% QB LYS+ 102 - HN VAL 42 11.71 +/- 0.54 0.168% * 0.1347% (0.34 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 42 11.74 +/- 0.38 0.156% * 0.0985% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 42 12.21 +/- 1.21 0.156% * 0.0879% (0.22 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 42 11.72 +/- 0.18 0.158% * 0.0781% (0.20 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 42 16.09 +/- 1.01 0.025% * 0.3541% (0.90 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 16.63 +/- 0.38 0.020% * 0.2236% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 20.99 +/- 0.28 0.005% * 0.3541% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 42 21.50 +/- 0.66 0.004% * 0.0692% (0.18 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1020 (1.38, 8.95, 126.35 ppm): 15 chemical-shift based assignments, quality = 0.98, support = 5.69, residual support = 88.9: O HB VAL 42 - HN VAL 42 2.50 +/- 0.16 98.507% * 97.1460% (0.98 5.69 88.85) = 99.997% kept HB3 LEU 73 - HN VAL 42 6.96 +/- 0.71 0.295% * 0.3293% (0.95 0.02 0.84) = 0.001% QB LEU 98 - HN VAL 42 6.23 +/- 0.32 0.480% * 0.1971% (0.57 0.02 0.65) = 0.001% HG LEU 98 - HN VAL 42 6.59 +/- 1.20 0.637% * 0.0471% (0.14 0.02 0.65) = 0.000% HG3 LYS+ 33 - HN VAL 42 10.20 +/- 0.55 0.026% * 0.3474% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 11.26 +/- 1.02 0.016% * 0.2661% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 12.81 +/- 0.66 0.006% * 0.3412% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 42 11.20 +/- 0.48 0.013% * 0.1075% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 14.38 +/- 0.75 0.003% * 0.3214% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 17.70 +/- 2.09 0.002% * 0.2908% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 42 13.73 +/- 1.08 0.004% * 0.0968% (0.28 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 42 12.90 +/- 0.32 0.006% * 0.0689% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HN VAL 42 14.44 +/- 0.41 0.003% * 0.0775% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 42 14.35 +/- 0.97 0.003% * 0.0610% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 21.01 +/- 0.41 0.000% * 0.3020% (0.87 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.979, support = 0.938, residual support = 1.38: QD1 LEU 40 - HN VAL 42 4.54 +/- 0.09 95.182% * 97.2782% (0.98 0.94 1.38) = 99.913% kept QD2 LEU 67 - HN VAL 42 7.65 +/- 0.61 4.721% * 1.6928% (0.80 0.02 0.02) = 0.086% QG1 VAL 108 - HN VAL 42 14.53 +/- 0.82 0.097% * 1.0290% (0.49 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 1 structures by 0.03 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.849, support = 4.98, residual support = 36.7: QG1 VAL 43 - HN VAL 42 3.87 +/- 0.29 67.523% * 52.2864% (0.90 4.83 42.19) = 71.821% kept QG1 VAL 41 - HN VAL 42 4.45 +/- 0.06 29.554% * 46.8553% (0.73 5.35 22.82) = 28.170% kept QG2 VAL 18 - HN VAL 42 8.01 +/- 0.64 1.101% * 0.2407% (1.00 0.02 0.02) = 0.005% QD1 ILE 19 - HN VAL 42 9.25 +/- 0.37 0.378% * 0.1844% (0.76 0.02 0.02) = 0.001% QD2 LEU 104 - HN VAL 42 9.29 +/- 0.54 0.400% * 0.1463% (0.61 0.02 0.02) = 0.001% HG LEU 31 - HN VAL 42 8.40 +/- 1.23 0.973% * 0.0477% (0.20 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 42 12.33 +/- 0.53 0.071% * 0.2391% (0.99 0.02 0.02) = 0.000% Distance limit 4.10 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 = 6.19, residual support = 22.8: QG2 VAL 41 - HN VAL 42 3.15 +/- 0.15 89.685% * 98.5713% (0.73 6.19 22.82) = 99.971% kept QD2 LEU 98 - HN VAL 42 5.51 +/- 0.75 4.426% * 0.2307% (0.53 0.02 0.65) = 0.012% QD2 LEU 63 - HN VAL 42 6.74 +/- 1.03 1.578% * 0.4298% (0.98 0.02 0.02) = 0.008% QD1 LEU 73 - HN VAL 42 5.69 +/- 0.31 2.819% * 0.1966% (0.45 0.02 0.84) = 0.006% QD1 LEU 63 - HN VAL 42 6.52 +/- 0.53 1.399% * 0.1966% (0.45 0.02 0.02) = 0.003% QD1 LEU 80 - HN VAL 42 11.70 +/- 1.75 0.047% * 0.2307% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 42 12.53 +/- 0.60 0.024% * 0.0677% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 42 12.82 +/- 0.50 0.021% * 0.0768% (0.18 0.02 0.02) = 0.000% Distance limit 3.46 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 = 88.9: QG1 VAL 42 - HN VAL 42 3.75 +/- 0.05 99.976% * 99.2617% (0.87 5.46 88.85) = 100.000% kept QB ALA 47 - HN VAL 42 15.79 +/- 0.13 0.018% * 0.3202% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 42 19.32 +/- 1.09 0.006% * 0.4181% (1.00 0.02 0.02) = 0.000% Distance limit 4.41 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 = 0.589, support = 5.24, residual support = 85.6: QG2 VAL 42 - HN VAL 42 2.78 +/- 0.25 57.586% * 94.7678% (0.61 5.39 88.85) = 96.289% kept QG2 VAL 70 - HN VAL 42 2.99 +/- 0.33 42.290% * 4.9724% (0.14 1.27 1.25) = 3.710% kept QG2 VAL 75 - HN VAL 42 7.81 +/- 0.40 0.124% * 0.2597% (0.45 0.02 0.02) = 0.001% Distance limit 3.67 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 = 4.07, residual support = 68.4: O HB VAL 41 - HN VAL 41 3.16 +/- 0.43 97.414% * 96.8966% (0.90 4.07 68.45) = 99.990% kept HB2 LEU 71 - HN VAL 41 6.95 +/- 0.59 1.318% * 0.3219% (0.61 0.02 0.75) = 0.004% HG12 ILE 103 - HN VAL 41 7.76 +/- 0.64 0.826% * 0.4056% (0.76 0.02 0.02) = 0.004% QB LYS+ 102 - HN VAL 41 8.50 +/- 0.72 0.366% * 0.4056% (0.76 0.02 0.02) = 0.002% QB LYS+ 66 - HN VAL 41 11.87 +/- 0.44 0.046% * 0.5261% (0.99 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 14.39 +/- 0.29 0.014% * 0.3434% (0.65 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 16.60 +/- 1.03 0.006% * 0.2584% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 19.37 +/- 0.34 0.002% * 0.5021% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 41 16.54 +/- 0.58 0.007% * 0.0819% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 23.86 +/- 0.34 0.001% * 0.2584% (0.49 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 1027 (1.43, 9.02, 128.16 ppm): 13 chemical-shift based assignments, quality = 0.215, support = 0.0196, residual support = 11.4: HG LEU 40 - HN VAL 41 3.53 +/- 0.61 97.530% * 2.1535% (0.18 0.02 12.53) = 90.918% kept HG LEU 73 - HN VAL 41 8.04 +/- 0.68 1.172% * 7.4582% (0.61 0.02 0.02) = 3.784% kept HB3 LEU 67 - HN VAL 41 8.77 +/- 1.16 0.696% * 11.6320% (0.95 0.02 0.02) = 3.506% kept HG2 LYS+ 102 - HN VAL 41 10.20 +/- 0.88 0.306% * 5.9854% (0.49 0.02 0.02) = 0.793% HG12 ILE 19 - HN VAL 41 13.00 +/- 0.87 0.062% * 11.0279% (0.90 0.02 0.02) = 0.298% QG LYS+ 66 - HN VAL 41 13.64 +/- 0.38 0.043% * 9.8463% (0.80 0.02 0.02) = 0.182% HD3 LYS+ 121 - HN VAL 41 12.67 +/- 1.32 0.085% * 4.1944% (0.34 0.02 0.02) = 0.154% QB ALA 61 - HN VAL 41 14.49 +/- 0.26 0.028% * 12.2692% (1.00 0.02 0.02) = 0.151% HG LEU 80 - HN VAL 41 16.47 +/- 0.90 0.015% * 11.8670% (0.97 0.02 0.02) = 0.075% QB ALA 110 - HN VAL 41 17.25 +/- 0.33 0.010% * 11.6320% (0.95 0.02 0.02) = 0.052% HB3 LYS+ 74 - HN VAL 41 15.13 +/- 0.49 0.023% * 3.7953% (0.31 0.02 0.02) = 0.038% HB2 LEU 80 - HN VAL 41 16.50 +/- 0.88 0.014% * 5.9854% (0.49 0.02 0.02) = 0.036% HB3 LEU 115 - HN VAL 41 16.29 +/- 0.77 0.015% * 2.1535% (0.18 0.02 0.02) = 0.014% Distance limit 3.69 A violated in 6 structures by 0.19 A, kept. Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.871, support = 1.45, residual support = 8.99: QB ALA 34 - HN VAL 41 4.18 +/- 0.20 85.002% * 77.2162% (0.90 1.46 9.38) = 95.866% kept QG2 THR 39 - HN VAL 41 5.66 +/- 0.24 14.452% * 19.5584% (0.28 1.20 0.02) = 4.129% kept HG3 LYS+ 38 - HN VAL 41 10.36 +/- 0.60 0.421% * 0.6184% (0.53 0.02 0.02) = 0.004% QG2 ILE 56 - HN VAL 41 14.13 +/- 0.52 0.060% * 0.8535% (0.73 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 41 17.41 +/- 0.21 0.017% * 1.1650% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN VAL 41 15.30 +/- 0.21 0.036% * 0.2617% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 41 18.46 +/- 0.85 0.012% * 0.3268% (0.28 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1029 (0.98, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.11, residual support = 12.5: QD2 LEU 40 - HN VAL 41 2.04 +/- 0.45 99.412% * 97.5394% (0.92 4.11 12.53) = 99.998% kept QD2 LEU 71 - HN VAL 41 7.09 +/- 1.46 0.277% * 0.3323% (0.65 0.02 0.75) = 0.001% QD1 LEU 67 - HN VAL 41 7.06 +/- 0.91 0.149% * 0.4859% (0.95 0.02 0.02) = 0.001% QG2 ILE 103 - HN VAL 41 7.82 +/- 0.28 0.066% * 0.5091% (0.99 0.02 0.02) = 0.000% QD1 ILE 103 - HN VAL 41 7.95 +/- 0.67 0.091% * 0.2703% (0.53 0.02 0.02) = 0.000% HB VAL 75 - HN VAL 41 13.31 +/- 0.37 0.003% * 0.1752% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN VAL 41 16.23 +/- 0.82 0.001% * 0.5125% (1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HN VAL 41 13.39 +/- 0.63 0.002% * 0.1752% (0.34 0.02 0.02) = 0.000% Distance limit 3.48 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 = 3.93, residual support = 68.4: QG1 VAL 41 - HN VAL 41 2.07 +/- 0.15 99.487% * 97.9349% (1.00 3.93 68.45) = 99.998% kept QG1 VAL 43 - HN VAL 41 5.74 +/- 0.22 0.238% * 0.4717% (0.95 0.02 2.94) = 0.001% QD2 LEU 104 - HN VAL 41 6.33 +/- 0.63 0.174% * 0.0987% (0.20 0.02 0.02) = 0.000% QD2 LEU 73 - HN VAL 41 7.17 +/- 0.58 0.073% * 0.2236% (0.45 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 41 8.85 +/- 0.96 0.020% * 0.3025% (0.61 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 11.41 +/- 0.63 0.004% * 0.3811% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 41 11.61 +/- 0.46 0.004% * 0.1539% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 15.43 +/- 0.53 0.001% * 0.3226% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HN VAL 41 15.79 +/- 0.30 0.001% * 0.1110% (0.22 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.714, support = 3.92, residual support = 66.2: QG2 VAL 41 - HN VAL 41 3.57 +/- 0.29 78.560% * 78.7907% (0.73 4.07 68.45) = 94.139% kept QD2 LEU 98 - HN VAL 41 4.62 +/- 0.37 19.475% * 19.7533% (0.53 1.41 30.27) = 5.851% kept QD2 LEU 63 - HN VAL 41 8.36 +/- 1.03 0.621% * 0.5223% (0.98 0.02 0.02) = 0.005% QD1 LEU 73 - HN VAL 41 7.67 +/- 0.49 0.873% * 0.2389% (0.45 0.02 0.02) = 0.003% QD1 LEU 63 - HN VAL 41 8.68 +/- 0.44 0.397% * 0.2389% (0.45 0.02 0.02) = 0.001% QD1 LEU 80 - HN VAL 41 13.71 +/- 1.76 0.034% * 0.2803% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 41 14.39 +/- 0.52 0.020% * 0.0933% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 41 14.50 +/- 0.63 0.020% * 0.0822% (0.15 0.02 0.02) = 0.000% Distance limit 4.26 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 = 2.28, residual support = 2.28: QG2 VAL 70 - HN VAL 41 3.85 +/- 0.23 99.600% * 98.1562% (0.18 2.28 2.28) = 99.992% kept QG2 THR 118 - HN VAL 41 9.76 +/- 0.31 0.400% * 1.8438% (0.38 0.02 0.02) = 0.008% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 1033 (4.04, 8.88, 128.13 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 1.5, residual support = 32.0: HA VAL 70 - HN LEU 40 3.54 +/- 0.41 97.614% * 90.5299% (0.28 1.50 32.02) = 99.892% kept HB2 SER 37 - HN LEU 40 6.96 +/- 0.57 2.320% * 4.0076% (0.92 0.02 0.02) = 0.105% HA1 GLY 16 - HN LEU 40 12.62 +/- 1.14 0.062% * 4.2554% (0.98 0.02 0.02) = 0.003% HA GLN 116 - HN LEU 40 19.69 +/- 0.55 0.004% * 1.2071% (0.28 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1034 (3.84, 8.88, 128.13 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 3.98, residual support = 24.1: HB THR 39 - HN LEU 40 3.73 +/- 0.12 96.506% * 95.0543% (0.41 3.98 24.13) = 99.987% kept HB3 SER 37 - HN LEU 40 6.56 +/- 0.14 3.301% * 0.3227% (0.28 0.02 0.02) = 0.012% HA GLN 30 - HN LEU 40 12.22 +/- 0.48 0.080% * 1.0980% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN LEU 40 16.61 +/- 3.01 0.106% * 0.5204% (0.45 0.02 0.02) = 0.001% HB3 SER 82 - HN LEU 40 23.84 +/- 0.89 0.001% * 0.8870% (0.76 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 40 23.29 +/- 0.51 0.002% * 0.6571% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 40 21.25 +/- 0.27 0.003% * 0.3227% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 40 27.73 +/- 0.57 0.001% * 1.1377% (0.98 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.99, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.4, residual support = 14.1: QE LYS+ 99 - HN LEU 40 2.62 +/- 0.52 99.846% * 92.2290% (0.57 1.40 14.06) = 99.998% kept HB2 PHE 97 - HN LEU 40 9.95 +/- 0.40 0.055% * 2.2389% (0.97 0.02 1.99) = 0.001% QE LYS+ 38 - HN LEU 40 9.48 +/- 0.50 0.074% * 0.7160% (0.31 0.02 0.02) = 0.001% HB3 TRP 27 - HN LEU 40 16.25 +/- 0.36 0.003% * 2.2740% (0.98 0.02 0.02) = 0.000% QE LYS+ 106 - HN LEU 40 15.26 +/- 0.82 0.005% * 1.3134% (0.57 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 40 13.15 +/- 1.06 0.012% * 0.3580% (0.15 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 40 16.14 +/- 0.54 0.003% * 0.8707% (0.38 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.93, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.06, residual support = 104.4: O HB2 LEU 40 - HN LEU 40 2.29 +/- 0.21 99.990% * 98.9112% (0.97 5.06 104.36) = 100.000% kept HB3 MET 96 - HN LEU 40 13.70 +/- 0.17 0.003% * 0.3737% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 16.67 +/- 2.16 0.002% * 0.2619% (0.65 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 40 13.26 +/- 1.23 0.004% * 0.0901% (0.22 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 21.90 +/- 3.87 0.001% * 0.1815% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 27.22 +/- 0.46 0.000% * 0.1815% (0.45 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.638, support = 4.76, residual support = 104.4: O HB3 LEU 40 - HN LEU 40 2.63 +/- 0.21 93.726% * 35.7044% (0.61 4.69 104.36) = 90.193% kept HG LEU 40 - HN LEU 40 4.23 +/- 0.07 5.772% * 63.0342% (0.92 5.44 104.36) = 9.806% kept HG LEU 67 - HN LEU 40 8.31 +/- 1.19 0.155% * 0.2463% (0.98 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 40 7.31 +/- 1.22 0.296% * 0.0388% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 40 10.20 +/- 0.41 0.030% * 0.1126% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 12.75 +/- 1.17 0.009% * 0.1422% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 14.92 +/- 0.55 0.003% * 0.2098% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 40 12.89 +/- 0.36 0.007% * 0.0699% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 18.62 +/- 0.87 0.001% * 0.2319% (0.92 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 19.80 +/- 1.30 0.001% * 0.2098% (0.84 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.294, support = 3.68, residual support = 23.5: QG2 THR 39 - HN LEU 40 2.34 +/- 0.22 98.267% * 39.1868% (0.28 3.73 24.13) = 97.492% kept QB ALA 34 - HN LEU 40 4.83 +/- 0.32 1.686% * 58.7407% (0.90 1.73 0.02) = 2.507% kept HG3 LYS+ 38 - HN LEU 40 8.67 +/- 0.20 0.045% * 0.3974% (0.53 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 40 16.29 +/- 0.55 0.001% * 0.5484% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 40 19.53 +/- 0.35 0.000% * 0.7486% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 40 18.43 +/- 0.32 0.001% * 0.1681% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 40 21.89 +/- 0.79 0.000% * 0.2100% (0.28 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.835, support = 1.5, residual support = 32.0: QG1 VAL 70 - HN LEU 40 3.45 +/- 0.47 96.931% * 94.1973% (0.84 1.50 32.02) = 99.953% kept QD1 LEU 71 - HN LEU 40 6.94 +/- 0.49 2.377% * 1.4739% (0.98 0.02 0.02) = 0.038% HB3 LEU 104 - HN LEU 40 9.40 +/- 0.34 0.307% * 1.3881% (0.92 0.02 0.02) = 0.005% QG1 VAL 18 - HN LEU 40 11.17 +/- 0.87 0.152% * 1.0919% (0.73 0.02 0.02) = 0.002% QD1 LEU 123 - HN LEU 40 11.94 +/- 0.98 0.103% * 1.4739% (0.98 0.02 0.02) = 0.002% HB3 LEU 63 - HN LEU 40 11.15 +/- 0.91 0.130% * 0.3749% (0.25 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 1 structures by 0.04 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 5.12, residual support = 104.3: QD2 LEU 40 - HN LEU 40 4.11 +/- 0.10 88.653% * 96.6134% (0.53 5.12 104.36) = 99.928% kept QD2 LEU 71 - HN LEU 40 6.84 +/- 0.58 4.852% * 0.7031% (0.98 0.02 0.02) = 0.040% QD1 LEU 67 - HN LEU 40 6.70 +/- 0.78 5.968% * 0.4061% (0.57 0.02 0.02) = 0.028% QD1 ILE 103 - HN LEU 40 11.57 +/- 0.72 0.205% * 0.6621% (0.92 0.02 0.02) = 0.002% QG2 ILE 103 - HN LEU 40 11.08 +/- 0.34 0.241% * 0.4927% (0.69 0.02 0.02) = 0.001% QG2 ILE 119 - HN LEU 40 13.68 +/- 0.69 0.069% * 0.5482% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 40 18.32 +/- 0.99 0.012% * 0.5744% (0.80 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 5.95, residual support = 32.0: QG2 VAL 70 - HN LEU 40 3.34 +/- 0.44 100.000% *100.0000% (0.57 5.95 32.02) = 100.000% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1042 (4.11, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.223, support = 2.0, residual support = 8.58: HA ALA 34 - HN THR 39 2.56 +/- 0.28 99.477% * 83.8885% (0.22 2.00 8.58) = 99.981% kept HA GLU- 36 - HN THR 39 6.35 +/- 0.12 0.512% * 3.0172% (0.80 0.02 0.02) = 0.018% HA ASN 28 - HN THR 39 12.26 +/- 0.27 0.009% * 1.4142% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HN THR 39 18.58 +/- 1.36 0.001% * 3.6364% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 39 24.15 +/- 0.49 0.000% * 3.3792% (0.90 0.02 0.02) = 0.000% HA LEU 115 - HN THR 39 21.61 +/- 0.40 0.000% * 1.2853% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN THR 39 28.38 +/- 0.55 0.000% * 3.3792% (0.90 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1043 (4.42, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.852, support = 2.48, residual support = 6.72: HA SER 37 - HN THR 39 4.23 +/- 0.04 81.798% * 48.7717% (0.90 2.32 2.92) = 82.079% kept HA LEU 40 - HN THR 39 5.47 +/- 0.10 17.758% * 49.0448% (0.65 3.23 24.13) = 17.918% kept HA VAL 42 - HN THR 39 10.93 +/- 0.12 0.276% * 0.1600% (0.34 0.02 0.02) = 0.001% HA GLU- 15 - HN THR 39 13.90 +/- 1.34 0.083% * 0.3918% (0.84 0.02 0.02) = 0.001% HA SER 13 - HN THR 39 17.72 +/- 2.92 0.050% * 0.3918% (0.84 0.02 0.02) = 0.000% HA GLN 17 - HN THR 39 15.98 +/- 0.66 0.029% * 0.4207% (0.90 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 23.10 +/- 0.20 0.003% * 0.4437% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 23.65 +/- 0.47 0.003% * 0.3756% (0.80 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.375, support = 2.85, residual support = 24.9: O HB THR 39 - HN THR 39 2.67 +/- 0.13 50.963% * 69.0154% (0.41 3.22 33.11) = 72.783% kept HB3 SER 37 - HN THR 39 2.69 +/- 0.13 49.007% * 26.8373% (0.28 1.85 2.92) = 27.216% kept HA GLN 30 - HN THR 39 9.96 +/- 0.42 0.020% * 0.9850% (0.95 0.02 0.02) = 0.000% QB SER 13 - HN THR 39 16.07 +/- 3.34 0.009% * 0.4668% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN THR 39 22.95 +/- 0.93 0.000% * 0.7958% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN THR 39 22.75 +/- 0.38 0.000% * 0.2895% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HN THR 39 26.04 +/- 0.42 0.000% * 0.5895% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 30.30 +/- 0.45 0.000% * 1.0206% (0.98 0.02 0.02) = 0.000% Distance limit 3.11 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 = 0.813, support = 2.86, residual support = 17.0: QB ALA 34 - HN THR 39 3.41 +/- 0.22 57.837% * 24.4393% (1.00 2.00 8.58) = 57.938% kept QG2 THR 39 - HN THR 39 3.67 +/- 0.09 37.307% * 20.4441% (0.49 3.43 33.11) = 31.263% kept HG3 LYS+ 38 - HN THR 39 5.23 +/- 0.30 4.833% * 54.5103% (0.76 5.82 15.19) = 10.800% kept HG13 ILE 19 - HN THR 39 13.40 +/- 1.10 0.018% * 0.0485% (0.20 0.02 0.02) = 0.000% QG2 THR 23 - HN THR 39 18.46 +/- 0.25 0.002% * 0.2125% (0.87 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 18.93 +/- 0.48 0.002% * 0.2261% (0.92 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 23.40 +/- 0.74 0.001% * 0.1192% (0.49 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1046 (3.79, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.07, residual support = 209.2: O HA LYS+ 38 - HN LYS+ 38 2.22 +/- 0.01 99.491% * 99.2577% (0.80 6.07 209.19) = 99.999% kept HA GLU- 100 - HN LYS+ 38 5.78 +/- 0.94 0.508% * 0.2311% (0.57 0.02 0.02) = 0.001% HA VAL 83 - HN LYS+ 38 20.30 +/- 0.73 0.000% * 0.2147% (0.53 0.02 0.02) = 0.000% HA VAL 24 - HN LYS+ 38 18.42 +/- 0.38 0.000% * 0.1135% (0.28 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 28.37 +/- 0.39 0.000% * 0.1830% (0.45 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1047 (2.18, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 209.2: O HB2 LYS+ 38 - HN LYS+ 38 3.76 +/- 0.21 99.803% * 99.0694% (1.00 5.07 209.19) = 100.000% kept HB VAL 70 - HN LYS+ 38 12.11 +/- 0.67 0.105% * 0.0773% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 38 14.87 +/- 0.35 0.028% * 0.2837% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 38 13.78 +/- 0.49 0.044% * 0.1333% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HN LYS+ 38 16.96 +/- 1.22 0.013% * 0.0974% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LYS+ 38 19.16 +/- 0.48 0.006% * 0.1333% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 27.96 +/- 0.73 0.001% * 0.2056% (0.53 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1048 (1.89, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.2, residual support = 209.2: O HB3 LYS+ 38 - HN LYS+ 38 3.70 +/- 0.20 97.094% * 97.9177% (0.90 5.20 209.19) = 99.997% kept QB LYS+ 33 - HN LYS+ 38 6.82 +/- 0.32 2.754% * 0.0830% (0.20 0.02 0.02) = 0.002% HB3 GLN 30 - HN LYS+ 38 11.59 +/- 0.76 0.118% * 0.4158% (0.99 0.02 0.02) = 0.001% HG3 MET 11 - HN LYS+ 38 21.29 +/- 4.09 0.018% * 0.0934% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 38 16.86 +/- 0.52 0.012% * 0.1431% (0.34 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 38 27.29 +/- 0.41 0.001% * 0.3763% (0.90 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 27.18 +/- 0.52 0.001% * 0.3206% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 28.98 +/- 0.43 0.000% * 0.4158% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 38 24.15 +/- 0.63 0.001% * 0.1295% (0.31 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 38 27.38 +/- 1.16 0.001% * 0.1046% (0.25 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1049 (1.31, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.85, residual support = 209.2: HG2 LYS+ 38 - HN LYS+ 38 2.53 +/- 0.16 99.742% * 98.4022% (0.65 5.85 209.19) = 99.999% kept HG2 LYS+ 99 - HN LYS+ 38 7.21 +/- 0.47 0.222% * 0.2736% (0.53 0.02 0.02) = 0.001% HB2 LEU 31 - HN LYS+ 38 9.72 +/- 0.28 0.034% * 0.1158% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 19.73 +/- 0.51 0.000% * 0.4918% (0.95 0.02 0.02) = 0.000% QG2 THR 77 - HN LYS+ 38 21.06 +/- 0.23 0.000% * 0.4918% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN LYS+ 38 18.91 +/- 0.17 0.001% * 0.0802% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 38 29.23 +/- 0.51 0.000% * 0.1446% (0.28 0.02 0.02) = 0.000% Distance limit 3.68 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 = 25.4: O HB3 SER 37 - HN SER 37 2.47 +/- 0.11 98.751% * 97.1905% (0.99 3.42 25.43) = 99.993% kept HB THR 39 - HN SER 37 5.21 +/- 0.19 1.184% * 0.5683% (0.99 0.02 2.92) = 0.007% QB SER 13 - HN SER 37 15.84 +/- 3.44 0.012% * 0.5620% (0.98 0.02 0.02) = 0.000% HA GLN 30 - HN SER 37 8.77 +/- 0.40 0.052% * 0.1135% (0.20 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 22.50 +/- 0.99 0.000% * 0.4382% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 24.13 +/- 0.45 0.000% * 0.5683% (0.99 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 23.33 +/- 0.36 0.000% * 0.4163% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 37 32.11 +/- 0.45 0.000% * 0.1430% (0.25 0.02 0.02) = 0.000% Distance limit 3.62 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 3.45 +/- 0.22 99.571% * 98.3041% (1.00 3.72 19.27) = 99.999% kept HG3 GLU- 100 - HN SER 37 9.25 +/- 0.75 0.328% * 0.0926% (0.18 0.02 0.02) = 0.000% HB3 GLU- 29 - HN SER 37 11.99 +/- 0.58 0.065% * 0.4587% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 13.23 +/- 0.37 0.034% * 0.2574% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 22.83 +/- 0.40 0.001% * 0.5241% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 27.76 +/- 0.74 0.000% * 0.3632% (0.69 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 1053 (1.30, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.12, residual support = 8.5: HG2 LYS+ 38 - HN SER 37 4.50 +/- 0.05 98.245% * 97.0650% (0.38 4.12 8.50) = 99.993% kept HG2 LYS+ 99 - HN SER 37 8.93 +/- 0.46 1.705% * 0.3493% (0.28 0.02 0.02) = 0.006% QG2 THR 77 - HN SER 37 20.77 +/- 0.27 0.010% * 1.2450% (0.99 0.02 0.02) = 0.000% QG2 THR 23 - HN SER 37 17.64 +/- 0.24 0.027% * 0.4285% (0.34 0.02 0.02) = 0.000% QB ALA 88 - HN SER 37 20.09 +/- 0.39 0.013% * 0.9122% (0.73 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.00 A, kept. Peak 1054 (2.93, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.05, residual support = 45.3: HB2 ASN 35 - HN GLU- 36 3.27 +/- 0.16 95.716% * 97.9497% (0.65 6.05 45.29) = 99.980% kept QE LYS+ 33 - HN GLU- 36 6.11 +/- 1.00 4.205% * 0.4340% (0.87 0.02 0.02) = 0.019% HB2 ASN 28 - HN GLU- 36 10.87 +/- 0.35 0.075% * 0.4733% (0.95 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 36 18.60 +/- 0.59 0.003% * 0.4733% (0.95 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 22.00 +/- 1.24 0.001% * 0.4992% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 36 26.90 +/- 0.68 0.000% * 0.1707% (0.34 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.85, residual support = 82.9: HG2 GLU- 36 - HN GLU- 36 3.10 +/- 0.42 99.992% * 99.4350% (0.97 4.85 82.85) = 100.000% kept HG3 MET 96 - HN GLU- 36 15.85 +/- 0.93 0.008% * 0.3401% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN GLU- 36 24.69 +/- 0.63 0.001% * 0.1594% (0.38 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 36 31.65 +/- 0.53 0.000% * 0.0655% (0.15 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1056 (2.14, 7.76, 119.36 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 7.31, residual support = 82.9: O QB GLU- 36 - HN GLU- 36 2.13 +/- 0.07 99.979% * 99.1708% (0.90 7.31 82.85) = 100.000% kept HB3 GLU- 29 - HN GLU- 36 10.65 +/- 0.53 0.007% * 0.1834% (0.61 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLU- 36 10.19 +/- 0.74 0.010% * 0.1135% (0.38 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 36 11.55 +/- 0.38 0.004% * 0.0754% (0.25 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 22.04 +/- 0.59 0.000% * 0.2860% (0.95 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 36 17.76 +/- 0.27 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 36 27.03 +/- 0.83 0.000% * 0.1243% (0.41 0.02 0.02) = 0.000% Distance limit 3.08 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 3.87 +/- 0.06 99.795% * 97.3227% (0.65 4.85 82.85) = 99.999% kept QG GLU- 15 - HN GLU- 36 12.67 +/- 1.39 0.114% * 0.2780% (0.45 0.02 0.02) = 0.000% QB MET 11 - HN GLU- 36 18.37 +/- 3.51 0.035% * 0.5562% (0.90 0.02 0.02) = 0.000% QG GLU- 14 - HN GLU- 36 16.54 +/- 1.71 0.020% * 0.1914% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 36 15.72 +/- 0.50 0.023% * 0.1546% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 36 19.44 +/- 0.67 0.006% * 0.2115% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 23.15 +/- 0.89 0.002% * 0.3019% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 25.79 +/- 0.50 0.001% * 0.3511% (0.57 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 36 22.71 +/- 1.40 0.003% * 0.1227% (0.20 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 30.24 +/- 1.02 0.000% * 0.4012% (0.65 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 36 31.42 +/- 0.71 0.000% * 0.1086% (0.18 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1058 (3.55, 6.53, 110.12 ppm): 3 chemical-shift based assignments, quality = 0.234, support = 0.02, residual support = 0.02: HA2 GLY 101 - HD22 ASN 35 6.77 +/- 2.03 96.268% * 14.8773% (0.20 0.02 0.02) = 90.016% kept HB2 TRP 27 - HD22 ASN 35 13.60 +/- 0.97 3.677% * 42.5614% (0.57 0.02 0.02) = 9.837% kept HD2 PRO 93 - HD22 ASN 35 27.44 +/- 1.05 0.055% * 42.5614% (0.57 0.02 0.02) = 0.148% Distance limit 4.86 A violated in 17 structures by 1.90 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 3.59 +/- 0.12 99.458% * 97.2697% (0.76 3.58 54.06) = 99.997% kept HB2 ASN 28 - HD22 ASN 35 9.81 +/- 0.99 0.293% * 0.6172% (0.87 0.02 0.02) = 0.002% QE LYS+ 33 - HD22 ASN 35 10.52 +/- 0.97 0.227% * 0.5438% (0.76 0.02 0.64) = 0.001% HB2 ASP- 86 - HD22 ASN 35 15.04 +/- 1.19 0.020% * 0.7052% (0.99 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 35 24.72 +/- 1.16 0.001% * 0.6867% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 35 26.22 +/- 1.37 0.001% * 0.1774% (0.25 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1060 (3.99, 7.37, 110.13 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 1.66, residual support = 6.97: HA GLN 32 - HD21 ASN 35 3.48 +/- 0.32 98.009% * 90.8358% (0.76 1.66 6.98) = 99.977% kept HA LYS+ 33 - HD21 ASN 35 7.23 +/- 0.28 1.389% * 0.9843% (0.69 0.02 0.64) = 0.015% HA GLU- 29 - HD21 ASN 35 8.29 +/- 0.62 0.565% * 1.1969% (0.83 0.02 0.02) = 0.008% HA VAL 70 - HD21 ASN 35 14.13 +/- 0.68 0.025% * 0.5378% (0.38 0.02 0.02) = 0.000% HA VAL 18 - HD21 ASN 35 18.04 +/- 0.93 0.005% * 1.2430% (0.87 0.02 0.02) = 0.000% HB2 SER 82 - HD21 ASN 35 19.29 +/- 1.30 0.004% * 1.3228% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HD21 ASN 35 20.72 +/- 1.11 0.002% * 1.1474% (0.80 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 27.93 +/- 1.15 0.000% * 1.3829% (0.96 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 30.04 +/- 1.22 0.000% * 0.8113% (0.57 0.02 0.02) = 0.000% HA GLN 116 - HD21 ASN 35 28.56 +/- 1.03 0.000% * 0.5378% (0.38 0.02 0.02) = 0.000% Distance limit 4.64 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 2.45 +/- 0.27 99.855% * 96.3071% (0.61 3.58 54.06) = 99.999% kept QE LYS+ 33 - HD21 ASN 35 9.25 +/- 1.04 0.086% * 0.7961% (0.90 0.02 0.64) = 0.001% HB2 ASN 28 - HD21 ASN 35 8.71 +/- 0.93 0.056% * 0.8566% (0.96 0.02 0.02) = 0.000% HB2 ASP- 86 - HD21 ASN 35 15.06 +/- 1.10 0.002% * 0.8194% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 24.08 +/- 1.36 0.000% * 0.8877% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 35 25.50 +/- 1.31 0.000% * 0.3331% (0.38 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1062 (4.00, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.679, support = 3.84, residual support = 37.0: O HA GLN 32 - HN GLN 32 2.71 +/- 0.02 79.822% * 62.4507% (0.65 4.13 41.71) = 88.402% kept HA GLU- 29 - HN GLN 32 3.48 +/- 0.22 18.741% * 34.8693% (0.92 1.62 0.84) = 11.589% kept HA LYS+ 33 - HN GLN 32 5.31 +/- 0.04 1.423% * 0.3744% (0.80 0.02 14.21) = 0.009% HA VAL 18 - HN GLN 32 14.08 +/- 0.61 0.004% * 0.4423% (0.95 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 32 12.82 +/- 0.51 0.007% * 0.2276% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 32 16.62 +/- 0.72 0.002% * 0.4583% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 20.00 +/- 0.32 0.000% * 0.3211% (0.69 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 23.98 +/- 0.67 0.000% * 0.4193% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 26.90 +/- 0.65 0.000% * 0.2096% (0.45 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 27.67 +/- 0.57 0.000% * 0.2276% (0.49 0.02 0.02) = 0.000% Distance limit 3.31 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 = 5.97, residual support = 158.4: O HA LYS+ 33 - HN LYS+ 33 2.86 +/- 0.01 96.939% * 98.1229% (0.87 5.97 158.44) = 99.991% kept HA GLU- 29 - HN LYS+ 33 5.25 +/- 0.23 2.629% * 0.2752% (0.73 0.02 0.02) = 0.008% HB2 SER 37 - HN LYS+ 33 7.42 +/- 0.61 0.385% * 0.1844% (0.49 0.02 0.02) = 0.001% HA VAL 70 - HN LYS+ 33 11.00 +/- 0.44 0.031% * 0.3789% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 12.98 +/- 0.57 0.012% * 0.2603% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN LYS+ 33 15.90 +/- 1.01 0.004% * 0.0750% (0.20 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 18.98 +/- 0.72 0.001% * 0.2298% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 27.29 +/- 0.54 0.000% * 0.3789% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 33 24.95 +/- 0.54 0.000% * 0.0945% (0.25 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.643, support = 2.26, residual support = 9.66: HA THR 26 - HN GLU- 29 3.23 +/- 0.14 52.466% * 40.0441% (0.95 1.00 1.89) = 59.903% kept O HA ASN 28 - HN GLU- 29 3.62 +/- 0.01 25.968% * 37.3063% (0.18 5.05 30.73) = 27.622% kept HA GLU- 25 - HN GLU- 29 3.80 +/- 0.23 21.513% * 20.3375% (0.22 2.16 0.30) = 12.475% kept HA ALA 34 - HN GLU- 29 11.42 +/- 0.17 0.027% * 0.2606% (0.31 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 29 12.35 +/- 0.40 0.017% * 0.3471% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 29 14.54 +/- 2.33 0.009% * 0.4110% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 29 23.81 +/- 0.54 0.000% * 0.5800% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 28.27 +/- 0.39 0.000% * 0.5462% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLU- 29 25.09 +/- 0.37 0.000% * 0.1671% (0.20 0.02 0.02) = 0.000% Distance limit 3.73 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 = 3.49, residual support = 75.5: O HB2 ASN 28 - HD22 ASN 28 3.45 +/- 0.05 99.161% * 97.7480% (0.95 3.49 75.48) = 99.996% kept HB2 ASP- 86 - HD22 ASN 28 8.44 +/- 0.38 0.491% * 0.5607% (0.95 0.02 0.02) = 0.003% HB2 ASN 35 - HD22 ASN 28 9.79 +/- 0.63 0.205% * 0.3835% (0.65 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 28 10.90 +/- 1.37 0.131% * 0.5142% (0.87 0.02 0.02) = 0.001% HB2 ASP- 78 - HD22 ASN 28 15.93 +/- 0.68 0.011% * 0.2022% (0.34 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 21.62 +/- 1.37 0.002% * 0.5915% (1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 4.43, residual support = 157.3: O HG2 GLN 30 - HE21 GLN 30 4.06 +/- 0.15 99.657% * 99.2527% (0.61 4.43 157.35) = 99.998% kept HB3 ASN 28 - HE21 GLN 30 10.78 +/- 0.73 0.335% * 0.6178% (0.84 0.02 7.65) = 0.002% QE LYS+ 121 - HE21 GLN 30 19.99 +/- 1.46 0.008% * 0.1295% (0.18 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.12 A, kept. Peak 1067 (2.72, 6.64, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.14, residual support = 157.4: O HG2 GLN 30 - HE22 GLN 30 3.38 +/- 0.29 99.742% * 99.2007% (0.61 4.14 157.35) = 99.998% kept HB3 ASN 28 - HE22 GLN 30 9.42 +/- 0.48 0.255% * 0.6607% (0.84 0.02 7.65) = 0.002% QE LYS+ 121 - HE22 GLN 30 19.61 +/- 1.47 0.003% * 0.1385% (0.18 0.02 0.02) = 0.000% Distance limit 4.49 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 = 3.24, residual support = 75.5: O HB3 ASN 28 - HD22 ASN 28 3.03 +/- 0.09 99.582% * 98.5749% (0.90 3.24 75.48) = 99.997% kept HG2 GLN 30 - HD22 ASN 28 7.60 +/- 0.26 0.416% * 0.6774% (1.00 0.02 7.65) = 0.003% QE LYS+ 121 - HD22 ASN 28 21.07 +/- 1.51 0.001% * 0.4930% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD22 ASN 28 21.85 +/- 1.60 0.001% * 0.2548% (0.38 0.02 0.02) = 0.000% Distance limit 4.21 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 = 1.31, residual support = 12.4: QG2 VAL 24 - HD22 ASN 28 3.53 +/- 0.13 99.988% * 97.3853% (0.97 1.31 12.45) = 100.000% kept HG LEU 63 - HD22 ASN 28 19.30 +/- 1.34 0.004% * 1.3412% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HD22 ASN 28 17.45 +/- 0.38 0.007% * 0.5803% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 27.38 +/- 0.80 0.000% * 0.6932% (0.45 0.02 0.02) = 0.000% Distance limit 3.87 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 = 6.0, residual support = 83.0: O HA GLU- 29 - HN GLU- 29 2.71 +/- 0.01 99.646% * 97.8603% (0.84 6.00 83.01) = 100.000% kept HA LYS+ 33 - HN GLU- 29 9.45 +/- 0.22 0.056% * 0.3694% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN GLU- 29 7.26 +/- 0.27 0.276% * 0.0603% (0.15 0.02 0.84) = 0.000% HB2 SER 82 - HN GLU- 29 12.87 +/- 0.72 0.009% * 0.2836% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 14.41 +/- 0.38 0.004% * 0.3127% (0.80 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 15.94 +/- 0.35 0.002% * 0.3828% (0.98 0.02 0.02) = 0.000% HB2 SER 37 - HN GLU- 29 14.21 +/- 0.66 0.005% * 0.1466% (0.38 0.02 0.02) = 0.000% HA ALA 88 - HN GLU- 29 18.67 +/- 0.29 0.001% * 0.0684% (0.18 0.02 0.02) = 0.000% HA SER 48 - HN GLU- 29 21.01 +/- 0.59 0.000% * 0.1332% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 28.85 +/- 0.41 0.000% * 0.3828% (0.98 0.02 0.02) = 0.000% Distance limit 3.63 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 = 5.25, residual support = 30.7: HB2 ASN 28 - HN GLU- 29 2.57 +/- 0.09 99.827% * 98.5219% (0.97 5.25 30.73) = 99.999% kept QE LYS+ 33 - HN GLU- 29 8.72 +/- 1.57 0.118% * 0.3487% (0.90 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 29 9.36 +/- 0.45 0.045% * 0.2358% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 12.43 +/- 0.39 0.008% * 0.3589% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 29 17.85 +/- 0.82 0.001% * 0.1459% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 21.85 +/- 1.48 0.000% * 0.3888% (1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.681, support = 5.39, residual support = 28.8: HB3 ASN 28 - HN GLU- 29 3.94 +/- 0.06 85.388% * 48.3297% (0.65 5.57 30.73) = 84.646% kept HG2 GLN 30 - HN GLU- 29 5.37 +/- 0.38 14.608% * 51.2430% (0.87 4.41 18.43) = 15.354% kept QE LYS+ 121 - HN GLU- 29 23.42 +/- 1.44 0.002% * 0.2537% (0.95 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLU- 29 23.55 +/- 1.40 0.002% * 0.1735% (0.65 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1073 (2.42, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 5.55, residual support = 83.0: HG2 GLU- 29 - HN GLU- 29 3.63 +/- 0.24 81.606% * 97.8172% (0.57 5.55 83.01) = 99.960% kept QG GLN 32 - HN GLU- 29 5.42 +/- 1.29 18.342% * 0.1731% (0.28 0.02 0.84) = 0.040% HB3 ASP- 86 - HN GLU- 29 13.10 +/- 0.46 0.040% * 0.2559% (0.41 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLU- 29 16.41 +/- 0.45 0.010% * 0.6170% (0.99 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 21.84 +/- 0.32 0.002% * 0.5199% (0.84 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 25.86 +/- 0.89 0.001% * 0.6170% (0.99 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.01 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.682, support = 3.39, residual support = 6.74: HA ASN 28 - HN GLN 30 3.92 +/- 0.08 45.392% * 52.2816% (0.45 4.64 7.65) = 54.702% kept HA THR 26 - HN GLN 30 3.96 +/- 0.16 42.858% * 45.8440% (0.97 1.89 5.64) = 45.288% kept HA1 GLY 101 - HN LYS+ 99 5.05 +/- 0.45 11.011% * 0.0276% (0.05 0.02 1.43) = 0.007% HA ALA 34 - HN GLN 30 9.22 +/- 0.28 0.276% * 0.3253% (0.65 0.02 0.17) = 0.002% HA1 GLY 101 - HN GLN 30 13.70 +/- 2.31 0.037% * 0.4200% (0.84 0.02 0.02) = 0.000% HA ILE 19 - HN GLN 30 10.17 +/- 0.44 0.154% * 0.0776% (0.15 0.02 14.73) = 0.000% HA ALA 34 - HN LYS+ 99 9.75 +/- 0.53 0.208% * 0.0214% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 99 12.92 +/- 0.54 0.036% * 0.0148% (0.03 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 23.35 +/- 0.38 0.001% * 0.2448% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLN 30 22.40 +/- 0.53 0.001% * 0.1715% (0.34 0.02 0.02) = 0.000% HA GLU- 114 - HN GLN 30 26.75 +/- 0.41 0.000% * 0.4757% (0.95 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 99 17.72 +/- 0.30 0.005% * 0.0313% (0.06 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 99 16.06 +/- 0.29 0.010% * 0.0161% (0.03 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 99 18.42 +/- 0.42 0.004% * 0.0319% (0.06 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 99 18.60 +/- 0.47 0.004% * 0.0051% (0.01 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 99 22.07 +/- 0.27 0.001% * 0.0113% (0.02 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1076 (4.00, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.998, support = 5.9, residual support = 18.4: O HA GLU- 29 - HN GLN 30 3.55 +/- 0.02 96.416% * 97.7565% (1.00 5.90 18.43) = 99.994% kept HA LYS+ 33 - HN GLN 30 7.83 +/- 0.22 0.858% * 0.3257% (0.98 0.02 0.02) = 0.003% HA GLN 32 - HN GLN 30 6.68 +/- 0.14 2.192% * 0.1247% (0.38 0.02 1.58) = 0.003% HA VAL 18 - HN GLN 30 11.89 +/- 0.43 0.071% * 0.3293% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 13.29 +/- 0.34 0.036% * 0.2539% (0.76 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 30 14.50 +/- 0.67 0.022% * 0.3206% (0.97 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 30 12.06 +/- 0.62 0.067% * 0.0513% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 99 10.48 +/- 0.32 0.150% * 0.0167% (0.05 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 13.64 +/- 0.44 0.031% * 0.0214% (0.06 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 30 19.00 +/- 0.27 0.004% * 0.1366% (0.41 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 20.61 +/- 0.62 0.003% * 0.2149% (0.65 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 99 12.24 +/- 0.46 0.060% * 0.0082% (0.02 0.02 0.02) = 0.000% HA GLU- 29 - HN LYS+ 99 15.98 +/- 0.55 0.012% * 0.0218% (0.07 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 99 16.26 +/- 0.42 0.011% * 0.0216% (0.07 0.02 0.02) = 0.000% HB2 SER 37 - HN LYS+ 99 12.47 +/- 0.55 0.054% * 0.0034% (0.01 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 26.86 +/- 0.44 0.001% * 0.2539% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 30 24.11 +/- 0.62 0.001% * 0.0740% (0.22 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 99 19.27 +/- 0.36 0.004% * 0.0167% (0.05 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 99 17.55 +/- 0.38 0.007% * 0.0090% (0.03 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 99 21.80 +/- 0.66 0.002% * 0.0211% (0.06 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 99 25.96 +/- 0.39 0.001% * 0.0141% (0.04 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 99 25.34 +/- 0.30 0.001% * 0.0049% (0.01 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1077 (3.84, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.35, residual support = 157.4: O HA GLN 30 - HN GLN 30 2.83 +/- 0.01 99.816% * 98.6011% (0.92 6.35 157.35) = 100.000% kept HB THR 39 - HN GLN 30 10.95 +/- 0.52 0.031% * 0.1509% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 30 10.76 +/- 0.36 0.034% * 0.1039% (0.31 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 30 13.65 +/- 0.91 0.009% * 0.2694% (0.80 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 15.80 +/- 2.80 0.008% * 0.1638% (0.49 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 99 9.61 +/- 0.33 0.067% * 0.0099% (0.03 0.02 0.02) = 0.000% HB3 SER 37 - HN LYS+ 99 11.44 +/- 0.54 0.024% * 0.0068% (0.02 0.02 0.02) = 0.000% HA ILE 89 - HN GLN 30 18.13 +/- 0.47 0.001% * 0.1039% (0.31 0.02 0.02) = 0.000% HA GLN 30 - HN LYS+ 99 14.55 +/- 0.49 0.006% * 0.0204% (0.06 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLN 30 22.12 +/- 0.64 0.000% * 0.1770% (0.53 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 25.50 +/- 0.60 0.000% * 0.3247% (0.97 0.02 0.02) = 0.000% HA ILE 89 - HN LYS+ 99 17.09 +/- 0.39 0.002% * 0.0068% (0.02 0.02 0.02) = 0.000% HB3 SER 82 - HN LYS+ 99 20.47 +/- 0.85 0.001% * 0.0177% (0.05 0.02 0.02) = 0.000% QB SER 13 - HN LYS+ 99 22.51 +/- 3.11 0.001% * 0.0108% (0.03 0.02 0.02) = 0.000% HB2 CYS 53 - HN LYS+ 99 23.57 +/- 0.41 0.000% * 0.0116% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 99 26.54 +/- 0.34 0.000% * 0.0213% (0.06 0.02 0.02) = 0.000% Distance limit 3.68 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 = 7.13, residual support = 157.3: HG2 GLN 30 - HN GLN 30 3.10 +/- 0.35 96.069% * 99.3872% (1.00 7.14 157.35) = 99.990% kept HB3 ASN 28 - HN GLN 30 5.45 +/- 0.07 3.778% * 0.2504% (0.90 0.02 7.65) = 0.010% QE LYS+ 121 - HN LYS+ 99 10.83 +/- 1.50 0.098% * 0.0133% (0.05 0.02 0.02) = 0.000% HB3 HIS 122 - HN LYS+ 99 12.78 +/- 1.52 0.033% * 0.0069% (0.02 0.02 0.02) = 0.000% HB3 ASN 28 - HN LYS+ 99 14.10 +/- 0.78 0.014% * 0.0164% (0.06 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLN 30 21.83 +/- 1.39 0.001% * 0.2027% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLN 30 21.21 +/- 1.26 0.001% * 0.1048% (0.38 0.02 0.02) = 0.000% HG2 GLN 30 - HN LYS+ 99 15.91 +/- 0.51 0.006% * 0.0183% (0.07 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 1 structures by 0.05 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.687, support = 6.81, residual support = 157.3: O HB3 GLN 30 - HN GLN 30 2.56 +/- 0.52 96.990% * 96.3923% (0.69 6.81 157.35) = 99.994% kept QB LYS+ 33 - HN GLN 30 5.61 +/- 0.42 1.816% * 0.2991% (0.73 0.02 0.02) = 0.006% HB ILE 103 - HN LYS+ 99 6.22 +/- 0.21 0.837% * 0.0142% (0.03 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 99 8.69 +/- 0.24 0.114% * 0.0243% (0.06 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 99 8.33 +/- 0.22 0.140% * 0.0164% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 99 9.63 +/- 1.13 0.061% * 0.0235% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 30 15.41 +/- 0.41 0.004% * 0.3573% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 30 15.40 +/- 0.29 0.003% * 0.3573% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 16.34 +/- 0.51 0.002% * 0.3694% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 17.14 +/- 0.57 0.002% * 0.2167% (0.53 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 18.64 +/- 0.37 0.001% * 0.2498% (0.61 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 99 12.47 +/- 0.49 0.012% * 0.0197% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 19.89 +/- 1.50 0.001% * 0.3298% (0.80 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 99 13.52 +/- 0.62 0.009% * 0.0186% (0.05 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 20.12 +/- 0.45 0.001% * 0.2005% (0.49 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 23.07 +/- 0.62 0.000% * 0.3975% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 23.17 +/- 0.56 0.000% * 0.2167% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 99 16.67 +/- 1.85 0.003% * 0.0132% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 26.63 +/- 0.90 0.000% * 0.2332% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 30 25.40 +/- 0.49 0.000% * 0.1405% (0.34 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 99 20.84 +/- 0.54 0.001% * 0.0261% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 99 20.66 +/- 0.41 0.001% * 0.0235% (0.06 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 99 21.20 +/- 0.63 0.001% * 0.0217% (0.05 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 99 21.81 +/- 0.54 0.000% * 0.0142% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 99 22.47 +/- 0.34 0.000% * 0.0092% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 99 27.79 +/- 0.55 0.000% * 0.0153% (0.04 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.03 A, kept. Peak 1080 (0.79, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.782, support = 5.77, residual support = 48.8: HG LEU 31 - HN GLN 30 4.44 +/- 0.38 44.775% * 87.6925% (0.80 5.91 49.96) = 97.653% kept QD2 LEU 73 - HN GLN 30 6.03 +/- 0.56 8.134% * 11.5493% (0.92 0.68 4.56) = 2.337% QG1 VAL 41 - HN LYS+ 99 4.38 +/- 0.24 45.181% * 0.0061% (0.02 0.02 0.02) = 0.007% QG1 VAL 41 - HN GLN 30 7.95 +/- 0.20 1.260% * 0.0924% (0.25 0.02 0.02) = 0.003% QD2 LEU 73 - HN LYS+ 99 10.64 +/- 0.73 0.228% * 0.0225% (0.06 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 99 10.91 +/- 0.81 0.210% * 0.0195% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 99 10.95 +/- 0.51 0.192% * 0.0138% (0.04 0.02 0.02) = 0.000% QD1 ILE 56 - HN GLN 30 20.23 +/- 0.33 0.005% * 0.3698% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 22.97 +/- 0.54 0.002% * 0.2098% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 99 16.91 +/- 0.27 0.013% * 0.0243% (0.07 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 3 structures by 0.21 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 5.64: QG2 THR 26 - HN GLN 30 4.11 +/- 0.10 94.675% * 94.2903% (0.73 2.00 5.64) = 99.994% kept HB3 LEU 40 - HN LYS+ 99 7.12 +/- 0.83 4.797% * 0.0619% (0.05 0.02 14.06) = 0.003% HB2 LYS+ 74 - HN GLN 30 12.01 +/- 0.40 0.158% * 1.2283% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN GLN 30 14.52 +/- 0.61 0.052% * 0.9429% (0.73 0.02 0.02) = 0.001% HD2 LYS+ 121 - HN LYS+ 99 12.34 +/- 1.16 0.172% * 0.0483% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLN 30 20.28 +/- 1.32 0.007% * 0.8400% (0.65 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 99 15.43 +/- 0.43 0.035% * 0.0619% (0.05 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 23.87 +/- 0.86 0.003% * 0.7352% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 99 14.78 +/- 0.41 0.045% * 0.0415% (0.03 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 23.31 +/- 0.39 0.003% * 0.6320% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 30 21.41 +/- 0.44 0.005% * 0.2891% (0.22 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 25.12 +/- 1.39 0.002% * 0.6320% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 99 18.28 +/- 0.61 0.013% * 0.0807% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 99 18.93 +/- 1.11 0.011% * 0.0415% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 99 20.33 +/- 0.55 0.007% * 0.0552% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 99 17.33 +/- 0.71 0.018% * 0.0190% (0.01 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.01 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.357, support = 6.45, residual support = 157.4: O HB2 GLN 30 - HN GLN 30 3.15 +/- 0.59 56.848% * 69.2884% (0.41 6.53 157.35) = 77.020% kept HG3 GLN 30 - HN GLN 30 3.38 +/- 0.56 42.124% * 27.8983% (0.18 6.17 157.35) = 22.979% kept HB3 GLU- 100 - HN LYS+ 99 6.40 +/- 0.25 0.989% * 0.0116% (0.02 0.02 40.09) = 0.000% HB2 GLU- 14 - HN GLN 30 14.52 +/- 1.64 0.009% * 0.2715% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLN 30 15.81 +/- 1.02 0.004% * 0.1760% (0.34 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLN 30 20.22 +/- 0.70 0.001% * 0.4980% (0.97 0.02 0.02) = 0.000% HG2 MET 11 - HN GLN 30 20.86 +/- 3.35 0.001% * 0.2922% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 99 13.41 +/- 0.68 0.012% * 0.0139% (0.03 0.02 0.02) = 0.000% HB VAL 108 - HN GLN 30 23.47 +/- 0.90 0.000% * 0.3338% (0.65 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLN 30 23.76 +/- 0.62 0.000% * 0.2314% (0.45 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 99 17.02 +/- 0.54 0.003% * 0.0219% (0.04 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLN 30 25.69 +/- 0.53 0.000% * 0.2314% (0.45 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLN 30 28.01 +/- 0.73 0.000% * 0.3747% (0.73 0.02 0.02) = 0.000% HB ILE 119 - HN GLN 30 25.47 +/- 0.54 0.000% * 0.2122% (0.41 0.02 0.02) = 0.000% HB2 PRO 93 - HN LYS+ 99 20.00 +/- 0.24 0.001% * 0.0327% (0.06 0.02 0.02) = 0.000% HB ILE 119 - HN LYS+ 99 17.63 +/- 0.42 0.002% * 0.0139% (0.03 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 99 15.70 +/- 0.71 0.004% * 0.0059% (0.01 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 99 23.10 +/- 2.24 0.000% * 0.0178% (0.03 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 99 22.71 +/- 0.61 0.000% * 0.0152% (0.03 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 99 23.93 +/- 0.36 0.000% * 0.0152% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 99 27.69 +/- 0.31 0.000% * 0.0246% (0.05 0.02 0.02) = 0.000% HG2 MET 11 - HN LYS+ 99 28.36 +/- 4.26 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.913, support = 5.02, residual support = 18.4: HB3 GLU- 29 - HN GLN 30 3.41 +/- 0.35 84.370% * 42.8764% (0.90 4.83 18.43) = 80.906% kept HG3 GLU- 29 - HN GLN 30 4.70 +/- 0.46 15.103% * 56.5229% (0.98 5.82 18.43) = 19.093% kept QB GLU- 36 - HN GLN 30 9.71 +/- 0.34 0.167% * 0.1201% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 30 13.00 +/- 0.55 0.029% * 0.1042% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LYS+ 99 9.25 +/- 0.94 0.275% * 0.0079% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 30 15.40 +/- 0.35 0.010% * 0.1201% (0.61 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 20.08 +/- 1.18 0.002% * 0.1963% (0.99 0.02 0.02) = 0.000% QB GLU- 36 - HN LYS+ 99 12.64 +/- 0.43 0.034% * 0.0079% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 99 17.59 +/- 0.50 0.004% * 0.0117% (0.06 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 99 18.16 +/- 0.64 0.004% * 0.0128% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 99 22.02 +/- 0.53 0.001% * 0.0129% (0.07 0.02 0.02) = 0.000% HB3 GLU- 79 - HN LYS+ 99 21.79 +/- 0.50 0.001% * 0.0068% (0.03 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.04 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.63, residual support = 83.0: O HB2 GLU- 29 - HN GLU- 29 2.81 +/- 0.63 99.967% * 98.0037% (0.76 5.63 83.01) = 100.000% kept HB3 ASP- 76 - HN GLU- 29 15.39 +/- 0.56 0.007% * 0.3955% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HN GLU- 29 13.74 +/- 0.23 0.014% * 0.1555% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 17.09 +/- 1.05 0.004% * 0.3651% (0.80 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 21.91 +/- 0.30 0.001% * 0.4519% (0.99 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 29 16.61 +/- 1.96 0.006% * 0.0617% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 25.24 +/- 1.14 0.000% * 0.3955% (0.87 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 29 26.29 +/- 0.97 0.000% * 0.1711% (0.38 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 1 structures by 0.13 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.878, support = 6.27, residual support = 83.0: HG3 GLU- 29 - HN GLU- 29 2.61 +/- 0.16 60.521% * 62.5449% (0.97 6.48 83.01) = 72.608% kept O HB3 GLU- 29 - HN GLU- 29 2.94 +/- 0.61 38.633% * 36.9635% (0.65 5.71 83.01) = 27.391% kept HB2 GLU- 25 - HN GLU- 29 5.48 +/- 0.37 0.824% * 0.0271% (0.14 0.02 0.30) = 0.000% QB GLU- 36 - HN GLU- 29 10.66 +/- 0.33 0.015% * 0.0683% (0.34 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 29 12.67 +/- 0.72 0.005% * 0.0556% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 29 17.14 +/- 0.30 0.001% * 0.1736% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 19.76 +/- 1.20 0.000% * 0.1671% (0.84 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.889, support = 3.92, residual support = 157.4: HB2 GLN 30 - HE21 GLN 30 3.65 +/- 0.62 58.075% * 44.4031% (0.80 3.95 157.35) = 53.541% kept O HG3 GLN 30 - HE21 GLN 30 3.84 +/- 0.16 41.431% * 54.0072% (0.99 3.88 157.35) = 46.457% kept QB GLU- 15 - HE21 GLN 30 9.15 +/- 1.58 0.307% * 0.1367% (0.49 0.02 0.02) = 0.001% HB2 GLN 17 - HE21 GLN 30 10.33 +/- 0.78 0.102% * 0.1367% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE21 GLN 30 12.20 +/- 1.06 0.049% * 0.0867% (0.31 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 14.62 +/- 2.25 0.018% * 0.2437% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HE21 GLN 30 16.41 +/- 1.65 0.010% * 0.2437% (0.87 0.02 0.02) = 0.000% HB2 PRO 93 - HE21 GLN 30 18.05 +/- 1.73 0.004% * 0.0625% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 21.85 +/- 0.93 0.001% * 0.2249% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 22.71 +/- 1.47 0.001% * 0.1590% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 25.05 +/- 1.09 0.001% * 0.1590% (0.57 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 24.65 +/- 1.44 0.001% * 0.1367% (0.49 0.02 0.02) = 0.000% Distance limit 4.37 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 = 0.31, support = 2.09, residual support = 14.7: QD1 ILE 19 - HE21 GLN 30 3.58 +/- 0.32 35.051% * 69.3945% (0.41 2.13 14.73) = 57.199% kept QG2 ILE 19 - HE21 GLN 30 3.04 +/- 0.72 64.891% * 28.0475% (0.18 2.03 14.73) = 42.800% kept QD1 LEU 98 - HE21 GLN 30 11.09 +/- 1.06 0.038% * 1.4185% (0.90 0.02 0.02) = 0.001% QD2 LEU 104 - HE21 GLN 30 14.83 +/- 1.02 0.007% * 0.8955% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HE21 GLN 30 12.32 +/- 1.46 0.013% * 0.2440% (0.15 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.269, support = 2.18, residual support = 14.7: QG2 ILE 19 - HE22 GLN 30 3.20 +/- 0.47 78.643% * 28.1114% (0.18 2.13 14.73) = 60.008% kept QD1 ILE 19 - HE22 GLN 30 4.08 +/- 0.13 21.211% * 69.4565% (0.41 2.25 14.73) = 39.988% kept QD1 LEU 98 - HE22 GLN 30 10.18 +/- 0.98 0.105% * 1.3487% (0.90 0.02 0.02) = 0.004% QD2 LEU 104 - HE22 GLN 30 14.24 +/- 0.95 0.014% * 0.8514% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HE22 GLN 30 12.16 +/- 0.86 0.027% * 0.2320% (0.15 0.02 0.02) = 0.000% Distance limit 4.79 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 = 5.9, residual support = 43.9: O HA LEU 31 - HN GLN 32 3.58 +/- 0.03 99.995% * 99.9385% (0.97 5.90 43.89) = 100.000% kept HA THR 77 - HN GLN 32 18.76 +/- 0.51 0.005% * 0.0615% (0.18 0.02 0.02) = 0.000% Distance limit 4.21 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 = 4.42, residual support = 41.7: QG GLN 32 - HN GLN 32 2.79 +/- 0.86 99.962% * 98.9078% (0.99 4.42 41.71) = 100.000% kept QG GLU- 79 - HN GLN 32 15.63 +/- 0.85 0.008% * 0.3613% (0.80 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 32 13.38 +/- 0.65 0.024% * 0.1005% (0.22 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLN 32 18.07 +/- 0.53 0.004% * 0.1255% (0.28 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 21.09 +/- 0.43 0.001% * 0.3099% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLN 32 25.70 +/- 1.14 0.000% * 0.1255% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLN 32 29.59 +/- 0.53 0.000% * 0.0696% (0.15 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.01 A, kept. Peak 1091 (2.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.3, residual support = 41.7: O QB GLN 32 - HN GLN 32 2.30 +/- 0.20 99.990% * 98.5850% (0.90 4.30 41.71) = 100.000% kept HB VAL 24 - HN GLN 32 11.88 +/- 0.23 0.006% * 0.4837% (0.95 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 32 13.39 +/- 0.70 0.003% * 0.5012% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 19.49 +/- 0.54 0.000% * 0.3512% (0.69 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 32 16.46 +/- 0.64 0.001% * 0.0789% (0.15 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.683, support = 3.12, residual support = 6.48: HB3 GLN 30 - HN GLN 32 5.19 +/- 0.14 32.292% * 74.6248% (0.99 2.60 1.58) = 61.177% kept QB LYS+ 33 - HN GLN 32 4.58 +/- 0.24 67.460% * 22.6673% (0.20 3.95 14.21) = 38.820% kept HB3 LYS+ 38 - HN GLN 32 12.45 +/- 0.24 0.169% * 0.5199% (0.90 0.02 0.02) = 0.002% QB LYS+ 106 - HN GLN 32 16.33 +/- 0.48 0.033% * 0.1978% (0.34 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 32 17.65 +/- 0.48 0.021% * 0.1789% (0.31 0.02 0.02) = 0.000% HG3 MET 11 - HN GLN 32 21.61 +/- 3.32 0.012% * 0.1291% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 32 25.20 +/- 0.57 0.002% * 0.5746% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 25.12 +/- 0.75 0.002% * 0.4431% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 32 21.89 +/- 1.40 0.006% * 0.1446% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 27.19 +/- 0.65 0.002% * 0.5199% (0.90 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.02 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.9, residual support = 43.9: HB2 LEU 31 - HN GLN 32 2.85 +/- 0.18 99.897% * 97.3597% (0.98 5.90 43.89) = 100.000% kept HG LEU 98 - HN GLN 32 11.35 +/- 1.19 0.034% * 0.2178% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN GLN 32 10.82 +/- 0.38 0.035% * 0.2043% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 12.94 +/- 0.48 0.012% * 0.2445% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 14.17 +/- 0.44 0.007% * 0.3360% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 14.29 +/- 0.43 0.007% * 0.1772% (0.53 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 17.31 +/- 0.77 0.002% * 0.3020% (0.90 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 19.20 +/- 0.70 0.001% * 0.3250% (0.97 0.02 0.02) = 0.000% QB ALA 88 - HN GLN 32 16.65 +/- 0.29 0.003% * 0.0936% (0.28 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 22.50 +/- 1.17 0.000% * 0.2574% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 22.57 +/- 0.75 0.000% * 0.1639% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 27.93 +/- 0.57 0.000% * 0.3186% (0.95 0.02 0.02) = 0.000% Distance limit 3.65 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 = 5.9, residual support = 43.9: HB3 LEU 31 - HN GLN 32 3.82 +/- 0.13 99.672% * 98.9081% (0.98 5.90 43.89) = 99.999% kept QG1 VAL 24 - HN GLN 32 10.43 +/- 0.33 0.250% * 0.1937% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HN GLN 32 12.96 +/- 0.38 0.068% * 0.1800% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 23.95 +/- 0.67 0.002% * 0.3302% (0.97 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLN 32 19.22 +/- 0.38 0.006% * 0.0853% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN GLN 32 23.85 +/- 0.67 0.002% * 0.0677% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 30.13 +/- 1.56 0.000% * 0.2350% (0.69 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1096 (2.40, 7.95, 120.58 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.83, residual support = 14.2: QG GLN 32 - HN LYS+ 33 3.81 +/- 0.50 99.970% * 98.7760% (0.84 4.83 14.21) = 100.000% kept QG GLU- 79 - HN LYS+ 33 16.96 +/- 0.82 0.017% * 0.2574% (0.53 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 19.11 +/- 0.34 0.008% * 0.2574% (0.53 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 21.39 +/- 0.33 0.004% * 0.4517% (0.92 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 25.59 +/- 1.12 0.001% * 0.2574% (0.53 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1097 (2.11, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.35, residual support = 14.2: QB GLN 32 - HN LYS+ 33 2.97 +/- 0.14 99.956% * 98.5220% (1.00 4.35 14.21) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 12.70 +/- 0.72 0.019% * 0.3625% (0.80 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 14.14 +/- 0.24 0.009% * 0.4487% (0.99 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 17.34 +/- 0.53 0.003% * 0.4179% (0.92 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 33 14.44 +/- 1.94 0.013% * 0.0698% (0.15 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 33 27.05 +/- 0.47 0.000% * 0.0896% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 33 27.16 +/- 0.55 0.000% * 0.0896% (0.20 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.87, 7.95, 120.58 ppm): 15 chemical-shift based assignments, quality = 0.965, support = 5.76, residual support = 158.4: O QB LYS+ 33 - HN LYS+ 33 2.16 +/- 0.25 99.359% * 96.9488% (0.97 5.76 158.44) = 99.999% kept HB3 GLN 30 - HN LYS+ 33 5.44 +/- 0.40 0.631% * 0.1309% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN LYS+ 33 10.86 +/- 0.22 0.008% * 0.1974% (0.57 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 17.03 +/- 0.48 0.001% * 0.3479% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 16.87 +/- 0.52 0.001% * 0.2913% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 18.04 +/- 0.75 0.000% * 0.2792% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 18.32 +/- 0.34 0.000% * 0.3127% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 19.51 +/- 0.43 0.000% * 0.3487% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 23.68 +/- 1.32 0.000% * 0.3456% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 25.35 +/- 0.60 0.000% * 0.2532% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 29.61 +/- 0.82 0.000% * 0.3025% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 33 26.32 +/- 0.47 0.000% * 0.0870% (0.25 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 33 25.66 +/- 1.21 0.000% * 0.0538% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 33 26.56 +/- 0.55 0.000% * 0.0472% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 33 29.33 +/- 0.41 0.000% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.56, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.32, residual support = 158.4: HG2 LYS+ 33 - HN LYS+ 33 3.69 +/- 0.20 99.990% * 98.5778% (0.61 4.32 158.44) = 100.000% kept HG2 LYS+ 106 - HN LYS+ 33 19.53 +/- 1.49 0.005% * 0.7269% (0.97 0.02 0.02) = 0.000% QG LYS+ 81 - HN LYS+ 33 19.17 +/- 0.46 0.005% * 0.6953% (0.92 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.07 A, kept. Peak 1100 (1.36, 7.95, 120.58 ppm): 16 chemical-shift based assignments, quality = 0.368, support = 5.35, residual support = 149.7: HG3 LYS+ 33 - HN LYS+ 33 3.67 +/- 0.96 79.608% * 75.8954% (0.38 5.54 158.44) = 94.479% kept HB2 LEU 31 - HN LYS+ 33 5.00 +/- 0.11 19.793% * 17.8250% (0.25 1.96 0.67) = 5.517% kept HB3 LEU 73 - HN LYS+ 33 10.14 +/- 0.48 0.299% * 0.3838% (0.53 0.02 0.02) = 0.002% HG LEU 98 - HN LYS+ 33 11.90 +/- 1.23 0.134% * 0.6327% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 33 12.74 +/- 0.45 0.075% * 0.3270% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 33 15.80 +/- 0.39 0.019% * 0.6900% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 33 16.58 +/- 1.25 0.016% * 0.4130% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 33 17.30 +/- 0.57 0.012% * 0.4424% (0.61 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 33 15.88 +/- 0.36 0.019% * 0.2738% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 33 18.87 +/- 1.03 0.007% * 0.5574% (0.76 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 33 18.48 +/- 0.76 0.008% * 0.3550% (0.49 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 33 21.25 +/- 1.16 0.004% * 0.5574% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 33 20.32 +/- 0.94 0.005% * 0.3270% (0.45 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 33 23.08 +/- 0.63 0.002% * 0.7039% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 33 31.01 +/- 0.53 0.000% * 0.4719% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 33 28.65 +/- 0.48 0.001% * 0.1443% (0.20 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1101 (0.08, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 0.561, residual support = 0.667: QD2 LEU 31 - HN LYS+ 33 4.92 +/- 0.20 99.175% * 90.3540% (0.65 0.56 0.67) = 99.955% kept QG2 VAL 83 - HN LYS+ 33 11.29 +/- 0.38 0.702% * 4.9355% (0.99 0.02 0.02) = 0.039% QD1 ILE 89 - HN LYS+ 33 15.11 +/- 0.29 0.123% * 4.7105% (0.95 0.02 0.02) = 0.006% Distance limit 4.64 A violated in 3 structures by 0.28 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1114 (4.00, 8.36, 120.50 ppm): 11 chemical-shift based assignments, quality = 0.7, support = 1.68, residual support = 3.58: HA LYS+ 33 - HN ASN 35 3.97 +/- 0.09 30.503% * 68.1219% (0.98 1.66 0.64) = 53.629% kept HA GLN 32 - HN ASN 35 3.48 +/- 0.06 66.727% * 26.9147% (0.38 1.71 6.98) = 46.351% kept HA GLU- 29 - HN ASN 35 7.96 +/- 0.21 0.474% * 0.8369% (1.00 0.02 0.02) = 0.010% HB2 SER 37 - HN ASN 35 6.30 +/- 0.43 2.163% * 0.1294% (0.15 0.02 0.02) = 0.007% HA VAL 70 - HN ASN 35 10.10 +/- 0.44 0.116% * 0.6410% (0.76 0.02 0.02) = 0.002% HA VAL 18 - HN ASN 35 14.34 +/- 0.60 0.014% * 0.8314% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN ASN 35 20.32 +/- 0.81 0.002% * 0.8095% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN ASN 35 21.58 +/- 0.47 0.001% * 0.3448% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 26.23 +/- 0.53 0.000% * 0.6410% (0.76 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 26.52 +/- 0.50 0.000% * 0.5426% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASN 35 28.35 +/- 0.58 0.000% * 0.1867% (0.22 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.951, support = 0.0197, residual support = 44.6: HA GLU- 36 - HN ASN 35 5.14 +/- 0.05 93.511% * 25.2403% (0.97 0.02 45.29) = 98.571% kept HA ASN 28 - HN ASN 35 8.06 +/- 0.30 6.443% * 5.1758% (0.20 0.02 0.02) = 1.393% HA LYS+ 81 - HN ASN 35 21.21 +/- 0.65 0.019% * 26.0958% (1.00 0.02 0.02) = 0.021% HA ALA 124 - HN ASN 35 22.83 +/- 1.31 0.013% * 20.9424% (0.80 0.02 0.02) = 0.011% HA ARG+ 54 - HN ASN 35 28.94 +/- 0.62 0.003% * 17.9653% (0.69 0.02 0.02) = 0.002% HA LEU 115 - HN ASN 35 23.12 +/- 0.45 0.011% * 4.5804% (0.18 0.02 0.02) = 0.002% Distance limit 4.11 A violated in 20 structures by 1.03 A, eliminated. Peak unassigned. Peak 1116 (2.92, 8.36, 120.50 ppm): 8 chemical-shift based assignments, quality = 0.309, support = 5.51, residual support = 54.1: O HB2 ASN 35 - HN ASN 35 2.21 +/- 0.28 99.561% * 94.8805% (0.31 5.51 54.06) = 99.995% kept QE LYS+ 33 - HN ASN 35 6.09 +/- 0.56 0.411% * 1.1132% (1.00 0.02 0.64) = 0.005% HB2 ASN 28 - HN ASN 35 9.52 +/- 0.28 0.025% * 1.0767% (0.97 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 35 16.44 +/- 0.57 0.001% * 0.7218% (0.65 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASN 35 13.58 +/- 1.05 0.002% * 0.1954% (0.18 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 35 20.57 +/- 1.18 0.000% * 0.9678% (0.87 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 35 24.65 +/- 0.68 0.000% * 0.7664% (0.69 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ASN 35 20.97 +/- 0.63 0.000% * 0.2782% (0.25 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 1117 (1.28, 8.36, 120.50 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 3.27, residual support = 18.3: QB ALA 34 - HN ASN 35 2.90 +/- 0.05 99.035% * 97.9728% (0.92 3.27 18.26) = 99.997% kept HG3 LYS+ 38 - HN ASN 35 7.25 +/- 0.52 0.461% * 0.3672% (0.57 0.02 0.02) = 0.002% QG2 THR 39 - HN ASN 35 7.08 +/- 0.31 0.496% * 0.2002% (0.31 0.02 0.02) = 0.001% QG2 THR 23 - HN ASN 35 15.41 +/- 0.15 0.004% * 0.6357% (0.98 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 19.31 +/- 0.52 0.001% * 0.4956% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HN ASN 35 18.41 +/- 0.30 0.002% * 0.1283% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ASN 35 22.17 +/- 0.75 0.001% * 0.2002% (0.31 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.938, support = 0.0194, residual support = 73.4: O HB2 ASN 28 - HD21 ASN 28 4.09 +/- 0.03 96.977% * 20.2454% (0.97 0.02 75.48) = 97.206% kept HB2 ASP- 86 - HD21 ASN 28 7.56 +/- 0.37 2.579% * 19.3653% (0.92 0.02 0.02) = 2.473% QE LYS+ 33 - HD21 ASN 28 12.28 +/- 1.39 0.167% * 18.8139% (0.90 0.02 0.02) = 0.156% HB2 ASN 35 - HD21 ASN 28 11.32 +/- 0.64 0.231% * 12.7239% (0.61 0.02 0.02) = 0.145% HB2 ASP- 78 - HD21 ASN 28 15.04 +/- 0.74 0.042% * 7.8733% (0.38 0.02 0.02) = 0.016% QE LYS+ 65 - HD21 ASN 28 22.55 +/- 1.37 0.004% * 20.9782% (1.00 0.02 0.02) = 0.004% Distance limit 3.67 A violated in 20 structures by 0.42 A, eliminated. Peak unassigned. Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.07, residual support = 75.5: O HB3 ASN 28 - HD21 ASN 28 3.87 +/- 0.05 99.268% * 98.4986% (0.90 3.07 75.48) = 99.995% kept HG2 GLN 30 - HD21 ASN 28 8.81 +/- 0.29 0.726% * 0.7136% (1.00 0.02 7.65) = 0.005% QE LYS+ 121 - HD21 ASN 28 21.94 +/- 1.54 0.003% * 0.5194% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD21 ASN 28 23.07 +/- 1.55 0.002% * 0.2684% (0.38 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.03 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.03, residual support = 12.4: QG2 VAL 24 - HD21 ASN 28 2.00 +/- 0.13 99.999% * 97.1638% (0.76 2.03 12.45) = 100.000% kept QG2 VAL 108 - HD21 ASN 28 15.77 +/- 1.17 0.000% * 0.3122% (0.25 0.02 0.02) = 0.000% HG LEU 63 - HD21 ASN 28 20.34 +/- 1.26 0.000% * 1.1227% (0.90 0.02 0.02) = 0.000% HB2 LEU 104 - HD21 ASN 28 18.06 +/- 0.63 0.000% * 0.1932% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 27.71 +/- 0.75 0.000% * 1.2081% (0.97 0.02 0.02) = 0.000% Distance limit 3.88 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 = 39.5: O HA TRP 27 - HN ASN 28 3.63 +/- 0.01 99.993% * 99.1140% (1.00 5.03 39.50) = 100.000% kept HA ALA 91 - HN ASN 28 19.75 +/- 0.65 0.004% * 0.3635% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 21.18 +/- 0.33 0.003% * 0.3153% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 25.80 +/- 0.57 0.001% * 0.2072% (0.53 0.02 0.02) = 0.000% Distance limit 4.57 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 = 5.09, residual support = 12.4: HA VAL 24 - HN ASN 28 4.06 +/- 0.10 99.954% * 99.3961% (0.92 5.09 12.45) = 100.000% kept HA LYS+ 38 - HN ASN 28 15.38 +/- 0.40 0.035% * 0.1738% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN ASN 28 20.01 +/- 0.63 0.007% * 0.1738% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASN 28 21.89 +/- 0.96 0.004% * 0.2564% (0.61 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1124 (3.57, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.29, residual support = 39.5: HB2 TRP 27 - HN ASN 28 2.72 +/- 0.13 99.993% * 99.2341% (0.80 5.29 39.50) = 100.000% kept HA THR 77 - HN ASN 28 13.72 +/- 0.51 0.006% * 0.3910% (0.84 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 21.74 +/- 0.55 0.000% * 0.3749% (0.80 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1125 (2.93, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.78, residual support = 75.5: O HB2 ASN 28 - HN ASN 28 2.88 +/- 0.07 99.819% * 98.6557% (0.97 5.78 75.48) = 99.999% kept QE LYS+ 33 - HN ASN 28 10.24 +/- 1.44 0.066% * 0.3171% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 10.04 +/- 0.39 0.058% * 0.3264% (0.92 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 10.22 +/- 0.55 0.053% * 0.2145% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 28 15.89 +/- 0.75 0.004% * 0.1327% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 21.55 +/- 1.42 0.001% * 0.3536% (1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.73, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 5.93, residual support = 75.5: O HB3 ASN 28 - HN ASN 28 3.49 +/- 0.02 97.282% * 99.2174% (0.90 5.93 75.48) = 99.990% kept HG2 GLN 30 - HN ASN 28 6.40 +/- 0.31 2.715% * 0.3720% (1.00 0.02 7.65) = 0.010% QE LYS+ 121 - HN ASN 28 22.34 +/- 1.48 0.002% * 0.2707% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN ASN 28 22.76 +/- 1.44 0.001% * 0.1399% (0.38 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1127 (2.19, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.404, support = 2.97, residual support = 23.2: HG3 GLU- 29 - HN ASN 28 4.76 +/- 0.13 73.370% * 44.7884% (0.20 3.80 30.73) = 70.553% kept HB2 GLU- 25 - HN ASN 28 5.66 +/- 0.15 26.219% * 52.3028% (0.90 0.98 5.04) = 29.442% kept HB2 MET 96 - HN ASN 28 12.01 +/- 0.23 0.288% * 0.3676% (0.31 0.02 0.02) = 0.002% QG GLN 17 - HN ASN 28 15.84 +/- 1.17 0.061% * 0.9538% (0.80 0.02 0.02) = 0.001% HB VAL 70 - HN ASN 28 17.11 +/- 0.51 0.035% * 0.8649% (0.73 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN ASN 28 17.86 +/- 0.39 0.027% * 0.7225% (0.61 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.462, support = 2.85, residual support = 12.4: QG2 VAL 24 - HN ASN 28 3.78 +/- 0.16 88.833% * 55.2728% (0.45 2.96 12.45) = 91.044% kept QG1 VAL 24 - HN ASN 28 5.36 +/- 0.23 11.156% * 43.2942% (0.61 1.71 12.45) = 8.956% kept QG1 VAL 107 - HN ASN 28 18.60 +/- 0.29 0.006% * 0.7698% (0.92 0.02 0.02) = 0.000% HG LEU 63 - HN ASN 28 20.02 +/- 1.31 0.004% * 0.2574% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 28.78 +/- 1.33 0.000% * 0.4059% (0.49 0.02 0.02) = 0.000% Distance limit 4.60 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 = 0.817, support = 1.66, residual support = 0.874: QG1 VAL 83 - HN ASN 28 4.94 +/- 0.39 50.913% * 52.7977% (1.00 1.47 1.09) = 72.621% kept QD2 LEU 80 - HN ASN 28 5.87 +/- 0.44 19.137% * 33.0014% (0.45 2.05 0.35) = 17.061% kept QD1 LEU 73 - HN ASN 28 5.42 +/- 0.26 29.614% * 12.8925% (0.15 2.32 0.20) = 10.315% kept QG2 ILE 89 - HN ASN 28 12.14 +/- 0.51 0.231% * 0.4074% (0.57 0.02 0.02) = 0.003% QD1 LEU 104 - HN ASN 28 16.21 +/- 0.66 0.042% * 0.4942% (0.69 0.02 0.02) = 0.001% QD1 LEU 63 - HN ASN 28 15.40 +/- 0.62 0.056% * 0.1110% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN ASN 28 21.11 +/- 0.45 0.008% * 0.2958% (0.41 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1130 (3.77, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.11, residual support = 25.7: HA VAL 24 - HN TRP 27 3.24 +/- 0.05 99.979% * 99.0471% (0.99 3.11 25.73) = 100.000% kept HA LYS+ 38 - HN TRP 27 17.13 +/- 0.37 0.005% * 0.4669% (0.73 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 15.31 +/- 0.79 0.009% * 0.0788% (0.12 0.02 0.02) = 0.000% HA ALA 61 - HN TRP 27 18.92 +/- 0.54 0.003% * 0.1126% (0.18 0.02 0.02) = 0.000% HD2 PRO 68 - HN TRP 27 21.91 +/- 0.77 0.001% * 0.1985% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HN ALA 91 19.15 +/- 0.58 0.002% * 0.0139% (0.02 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 26.27 +/- 0.86 0.000% * 0.0577% (0.09 0.02 0.02) = 0.000% HD2 PRO 68 - HN ALA 91 26.32 +/- 1.23 0.000% * 0.0245% (0.04 0.02 0.02) = 0.000% Distance limit 3.67 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 = 5.27, residual support = 95.0: O HB2 TRP 27 - HN TRP 27 2.15 +/- 0.06 99.710% * 99.3054% (0.99 5.27 95.03) = 100.000% kept HD2 PRO 93 - HN ALA 91 7.41 +/- 0.77 0.104% * 0.0466% (0.12 0.02 0.02) = 0.000% HA THR 77 - HN ALA 91 6.38 +/- 0.84 0.183% * 0.0247% (0.07 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 12.59 +/- 0.35 0.003% * 0.2000% (0.53 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 20.96 +/- 0.52 0.000% * 0.3768% (0.99 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 15.80 +/- 0.77 0.001% * 0.0466% (0.12 0.02 0.02) = 0.000% Distance limit 3.17 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 = 5.56, residual support = 95.0: O HB3 TRP 27 - HN TRP 27 2.85 +/- 0.10 99.936% * 98.7725% (0.99 5.56 95.03) = 100.000% kept QE LYS+ 106 - HN ALA 91 11.36 +/- 1.47 0.036% * 0.0269% (0.07 0.02 0.02) = 0.000% HB2 PHE 97 - HN TRP 27 17.90 +/- 0.24 0.002% * 0.3515% (0.98 0.02 0.02) = 0.000% QE LYS+ 106 - HN TRP 27 17.75 +/- 1.79 0.002% * 0.2175% (0.61 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 17.37 +/- 0.41 0.002% * 0.1887% (0.53 0.02 0.02) = 0.000% HB3 PHE 60 - HN TRP 27 17.54 +/- 0.39 0.002% * 0.1474% (0.41 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 15.16 +/- 0.76 0.005% * 0.0439% (0.12 0.02 0.02) = 0.000% QE LYS+ 38 - HN TRP 27 18.44 +/- 0.60 0.001% * 0.0997% (0.28 0.02 0.02) = 0.000% HB3 PHE 60 - HN ALA 91 14.02 +/- 0.60 0.007% * 0.0182% (0.05 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 16.48 +/- 0.75 0.003% * 0.0434% (0.12 0.02 0.02) = 0.000% QE LYS+ 102 - HN TRP 27 18.32 +/- 0.97 0.001% * 0.0485% (0.14 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 22.20 +/- 0.57 0.000% * 0.0233% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN ALA 91 18.99 +/- 1.24 0.001% * 0.0060% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN ALA 91 27.36 +/- 0.95 0.000% * 0.0123% (0.03 0.02 0.02) = 0.000% Distance limit 3.26 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 3.79 +/- 0.26 99.802% * 96.3537% (0.53 0.75 1.50) = 99.998% kept HG2 MET 96 - HN TRP 27 13.48 +/- 0.49 0.054% * 2.9627% (0.61 0.02 0.02) = 0.002% HG2 MET 96 - HN ALA 91 11.96 +/- 0.78 0.130% * 0.3661% (0.07 0.02 0.02) = 0.000% HB3 CYS 21 - HN ALA 91 16.78 +/- 0.63 0.015% * 0.3175% (0.07 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.50, 7.73, 123.24 ppm): 20 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 20.1: QG2 THR 26 - HN TRP 27 3.03 +/- 0.23 99.860% * 97.5858% (0.98 4.44 20.07) = 100.000% kept HB2 LYS+ 74 - HN TRP 27 11.03 +/- 0.38 0.046% * 0.3588% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN TRP 27 13.67 +/- 0.26 0.013% * 0.0785% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ALA 91 11.88 +/- 1.12 0.047% * 0.0110% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 21.31 +/- 1.29 0.001% * 0.4471% (1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HN TRP 27 17.62 +/- 0.65 0.003% * 0.0887% (0.20 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 16.18 +/- 0.72 0.005% * 0.0543% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 15.84 +/- 0.69 0.006% * 0.0443% (0.10 0.02 0.02) = 0.000% HG LEU 104 - HN TRP 27 19.38 +/- 0.78 0.002% * 0.1246% (0.28 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 23.04 +/- 0.51 0.001% * 0.3424% (0.76 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 25.28 +/- 0.73 0.000% * 0.4471% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ALA 91 14.28 +/- 0.77 0.011% * 0.0097% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 20.58 +/- 1.64 0.001% * 0.0552% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN TRP 27 24.04 +/- 0.66 0.000% * 0.1246% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN TRP 27 24.61 +/- 0.40 0.000% * 0.0887% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 22.95 +/- 0.86 0.001% * 0.0552% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 23.25 +/- 0.87 0.001% * 0.0423% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN ALA 91 20.39 +/- 0.84 0.001% * 0.0154% (0.03 0.02 0.02) = 0.000% HG LEU 104 - HN ALA 91 21.09 +/- 0.73 0.001% * 0.0154% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 91 22.55 +/- 0.62 0.001% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.23 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 = 0.822, support = 2.02, residual support = 8.31: QD2 LEU 80 - HN TRP 27 4.40 +/- 0.46 56.802% * 36.8392% (0.76 1.94 3.50) = 61.285% kept QD1 LEU 73 - HN TRP 27 5.16 +/- 0.24 21.752% * 54.7881% (1.00 2.21 17.07) = 34.903% kept QG1 VAL 83 - HN TRP 27 5.29 +/- 0.39 19.880% * 6.5415% (0.15 1.71 5.60) = 3.809% kept QG2 VAL 41 - HN TRP 27 8.72 +/- 0.29 0.891% * 0.0673% (0.14 0.02 0.02) = 0.002% QD1 LEU 63 - HN TRP 27 15.22 +/- 0.50 0.032% * 0.4962% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 11.37 +/- 0.61 0.186% * 0.0470% (0.09 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 16.49 +/- 0.74 0.020% * 0.3016% (0.61 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 13.34 +/- 0.54 0.068% * 0.0613% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.38 +/- 0.70 0.015% * 0.2616% (0.53 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 14.58 +/- 0.85 0.042% * 0.0613% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 14.53 +/- 0.79 0.043% * 0.0492% (0.10 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 20.84 +/- 0.38 0.005% * 0.3982% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 91 11.31 +/- 0.47 0.189% * 0.0095% (0.02 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 15.44 +/- 0.57 0.028% * 0.0373% (0.07 0.02 0.02) = 0.000% QG2 VAL 41 - HN ALA 91 14.67 +/- 0.58 0.039% * 0.0083% (0.02 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.90 +/- 0.77 0.009% * 0.0323% (0.07 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.02 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.93, support = 0.0197, residual support = 0.0197: QG2 VAL 75 - HN TRP 27 5.92 +/- 0.32 94.232% * 43.3149% (0.95 0.02 0.02) = 98.347% kept QG2 VAL 42 - HN TRP 27 13.15 +/- 0.65 0.933% * 45.6877% (1.00 0.02 0.02) = 1.027% QG2 VAL 75 - HN ALA 91 10.04 +/- 0.54 4.438% * 5.3521% (0.12 0.02 0.02) = 0.572% QG2 VAL 42 - HN ALA 91 14.96 +/- 0.63 0.397% * 5.6453% (0.12 0.02 0.02) = 0.054% Distance limit 4.52 A violated in 20 structures by 1.40 A, eliminated. Peak unassigned. Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.5, support = 1.05, residual support = 6.82: QG1 VAL 83 - HE1 TRP 27 3.66 +/- 0.55 89.836% * 20.2438% (0.41 1.07 5.60) = 82.172% kept QD1 LEU 73 - HE1 TRP 27 6.07 +/- 0.17 5.541% * 47.0352% (0.87 1.18 17.07) = 11.776% kept QD2 LEU 80 - HE1 TRP 27 6.41 +/- 0.53 4.470% * 29.9427% (0.99 0.65 3.50) = 6.047% kept QD1 LEU 63 - HE1 TRP 27 12.83 +/- 0.62 0.064% * 0.8005% (0.87 0.02 0.02) = 0.002% QD1 LEU 104 - HE1 TRP 27 13.74 +/- 0.79 0.043% * 0.8005% (0.87 0.02 0.02) = 0.002% QD2 LEU 63 - HE1 TRP 27 14.12 +/- 0.81 0.038% * 0.2566% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HE1 TRP 27 17.96 +/- 0.51 0.008% * 0.9208% (1.00 0.02 0.02) = 0.000% Distance limit 4.47 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 = 0.752, support = 0.93, residual support = 7.9: QG2 VAL 43 - HE1 TRP 27 5.02 +/- 0.97 50.488% * 64.5069% (0.99 0.73 7.61) = 64.952% kept QD2 LEU 31 - HE1 TRP 27 4.97 +/- 0.80 49.512% * 35.4931% (0.31 1.29 8.44) = 35.048% kept Distance limit 3.90 A violated in 3 structures by 0.16 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.46, residual support = 28.2: HB2 GLU- 25 - HN THR 26 2.73 +/- 0.19 96.232% * 98.9335% (0.90 5.46 28.24) = 99.997% kept HG3 GLU- 29 - HN THR 26 4.80 +/- 0.27 3.760% * 0.0799% (0.20 0.02 1.89) = 0.003% QG GLN 17 - HN THR 26 15.48 +/- 1.26 0.004% * 0.3235% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN THR 26 15.16 +/- 0.32 0.004% * 0.1247% (0.31 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 19.41 +/- 0.51 0.001% * 0.2934% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 21.24 +/- 0.27 0.000% * 0.2450% (0.61 0.02 0.02) = 0.000% Distance limit 3.59 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 = 28.2: HB3 GLU- 25 - HN THR 26 3.10 +/- 0.21 98.511% * 95.5022% (0.57 5.26 28.24) = 99.993% kept HG3 GLN 30 - HN THR 26 6.96 +/- 0.66 1.035% * 0.5355% (0.84 0.02 5.64) = 0.006% HB2 GLN 30 - HN THR 26 8.18 +/- 0.86 0.387% * 0.3373% (0.53 0.02 5.64) = 0.001% HB ILE 19 - HN THR 26 10.90 +/- 0.44 0.056% * 0.1269% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 26 16.65 +/- 0.85 0.005% * 0.4900% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 17.49 +/- 0.39 0.003% * 0.4900% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 21.21 +/- 0.96 0.001% * 0.3889% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 24.06 +/- 1.30 0.001% * 0.6397% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 28.68 +/- 0.47 0.000% * 0.5355% (0.84 0.02 0.02) = 0.000% HB VAL 108 - HN THR 26 24.86 +/- 1.03 0.000% * 0.1979% (0.31 0.02 0.02) = 0.000% QB GLU- 114 - HN THR 26 24.33 +/- 0.53 0.000% * 0.1599% (0.25 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 28.79 +/- 0.49 0.000% * 0.3373% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 26 25.18 +/- 0.59 0.000% * 0.0989% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 26 28.20 +/- 0.72 0.000% * 0.1599% (0.25 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.50, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.46, residual support = 28.5: QG2 THR 26 - HN THR 26 3.43 +/- 0.07 99.953% * 98.0842% (0.95 4.46 28.46) = 100.000% kept HB2 LYS+ 74 - HN THR 26 12.61 +/- 0.47 0.041% * 0.4610% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 19.84 +/- 0.65 0.003% * 0.2085% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 26 23.06 +/- 1.35 0.001% * 0.4172% (0.90 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 24.88 +/- 0.52 0.001% * 0.2085% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 27.88 +/- 0.73 0.000% * 0.3885% (0.84 0.02 0.02) = 0.000% QB ALA 120 - HN THR 26 26.55 +/- 0.28 0.000% * 0.1160% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HN THR 26 27.45 +/- 1.27 0.000% * 0.1160% (0.25 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.577, support = 0.0192, residual support = 0.0192: HB3 LEU 80 - HN THR 26 8.84 +/- 0.68 53.790% * 8.4695% (0.53 0.02 0.02) = 47.779% kept HB2 LEU 31 - HN THR 26 9.34 +/- 0.25 38.792% * 11.0578% (0.69 0.02 0.02) = 44.988% kept QG2 THR 77 - HN THR 26 13.63 +/- 0.33 4.030% * 7.8357% (0.49 0.02 0.02) = 3.312% kept QB ALA 88 - HN THR 26 16.44 +/- 0.20 1.300% * 13.9639% (0.87 0.02 0.02) = 1.904% HG2 LYS+ 38 - HN THR 26 19.93 +/- 0.32 0.408% * 16.0623% (1.00 0.02 0.02) = 0.687% HG2 LYS+ 99 - HN THR 26 20.65 +/- 0.44 0.339% * 15.5357% (0.97 0.02 0.02) = 0.552% HB3 ASP- 44 - HN THR 26 17.45 +/- 0.46 0.927% * 4.9686% (0.31 0.02 0.02) = 0.483% HB2 LEU 63 - HN THR 26 21.05 +/- 0.60 0.298% * 6.6181% (0.41 0.02 0.02) = 0.207% HG2 LYS+ 111 - HN THR 26 28.10 +/- 0.49 0.052% * 12.3026% (0.76 0.02 0.02) = 0.067% QB ALA 124 - HN THR 26 27.35 +/- 0.88 0.064% * 3.1858% (0.20 0.02 0.02) = 0.021% Distance limit 4.59 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 = 5.62, residual support = 38.6: O HA VAL 24 - HN GLU- 25 3.62 +/- 0.01 99.994% * 99.4525% (0.92 5.62 38.61) = 100.000% kept HA LYS+ 38 - HN GLU- 25 20.04 +/- 0.39 0.003% * 0.1575% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN GLU- 25 22.52 +/- 0.54 0.002% * 0.1575% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN GLU- 25 25.85 +/- 0.80 0.001% * 0.2324% (0.61 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1146 (2.18, 8.78, 120.28 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 6.15, residual support = 126.8: O HB2 GLU- 25 - HN GLU- 25 2.42 +/- 0.45 99.056% * 98.5860% (0.61 6.15 126.83) = 99.998% kept HG3 GLU- 29 - HN GLU- 25 6.01 +/- 0.32 0.616% * 0.2370% (0.45 0.02 0.30) = 0.001% HB3 GLU- 29 - HN GLU- 25 7.31 +/- 0.93 0.325% * 0.0816% (0.15 0.02 0.30) = 0.000% QG GLN 17 - HN GLU- 25 17.73 +/- 1.19 0.001% * 0.2573% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 25 16.91 +/- 1.40 0.001% * 0.1470% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 22.51 +/- 0.37 0.000% * 0.4740% (0.90 0.02 0.02) = 0.000% HB VAL 70 - HN GLU- 25 21.21 +/- 0.51 0.000% * 0.2173% (0.41 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.02, 8.78, 120.28 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.98, residual support = 126.8: O HB3 GLU- 25 - HN GLU- 25 2.92 +/- 0.63 99.712% * 96.0218% (0.57 5.98 126.83) = 99.999% kept HG3 GLN 30 - HN GLU- 25 9.42 +/- 0.70 0.151% * 0.4737% (0.84 0.02 0.02) = 0.001% HB2 GLN 30 - HN GLU- 25 10.25 +/- 0.90 0.111% * 0.2984% (0.53 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 25 13.29 +/- 0.41 0.019% * 0.1122% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 19.06 +/- 0.88 0.002% * 0.4334% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 19.88 +/- 0.34 0.002% * 0.4334% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 21.88 +/- 0.88 0.001% * 0.3440% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 26.30 +/- 1.16 0.000% * 0.5658% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 25 24.40 +/- 1.07 0.001% * 0.1750% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 28.67 +/- 0.52 0.000% * 0.4737% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 25 24.39 +/- 0.55 0.000% * 0.1414% (0.25 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 29.78 +/- 0.48 0.000% * 0.2984% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 25 28.91 +/- 0.77 0.000% * 0.1414% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 25 27.30 +/- 0.57 0.000% * 0.0875% (0.15 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1148 (1.29, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.33, residual support = 6.41: QG2 THR 23 - HN GLU- 25 4.19 +/- 0.08 99.716% * 98.6432% (0.73 3.33 6.41) = 99.999% kept QG2 THR 77 - HN GLU- 25 13.32 +/- 0.35 0.099% * 0.5917% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN GLU- 25 12.67 +/- 0.17 0.131% * 0.3058% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 25 15.39 +/- 0.24 0.041% * 0.2779% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 25 18.68 +/- 0.38 0.013% * 0.1814% (0.22 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1149 (1.07, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.79, residual support = 38.6: QG2 VAL 24 - HN GLU- 25 3.23 +/- 0.23 99.998% * 99.2739% (0.97 4.79 38.61) = 100.000% kept HG LEU 63 - HN GLU- 25 23.44 +/- 1.17 0.001% * 0.3725% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLU- 25 21.19 +/- 0.27 0.001% * 0.1612% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 30.46 +/- 0.71 0.000% * 0.1925% (0.45 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1150 (2.52, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.4, residual support = 126.8: HG2 GLU- 25 - HN GLU- 25 3.72 +/- 0.29 99.938% * 99.4439% (0.97 5.40 126.83) = 100.000% kept HB3 TRP 87 - HN GLU- 25 13.11 +/- 0.35 0.058% * 0.1179% (0.31 0.02 0.02) = 0.000% HB3 PHE 95 - HN GLU- 25 20.78 +/- 0.28 0.004% * 0.1859% (0.49 0.02 0.02) = 0.000% HG2 GLN 116 - HN GLU- 25 31.54 +/- 0.56 0.000% * 0.1570% (0.41 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 25 32.77 +/- 0.31 0.000% * 0.0952% (0.25 0.02 0.02) = 0.000% Distance limit 4.57 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 = 4.34, residual support = 65.6: O HA VAL 24 - HN VAL 24 2.80 +/- 0.02 99.999% * 99.2919% (0.92 4.34 65.60) = 100.000% kept HA LYS+ 38 - HN VAL 24 21.26 +/- 0.43 0.001% * 0.2037% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN VAL 24 21.40 +/- 0.45 0.001% * 0.2037% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 24 25.84 +/- 0.81 0.000% * 0.3006% (0.61 0.02 0.02) = 0.000% Distance limit 3.80 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 = 4.68, residual support = 65.6: O HB VAL 24 - HN VAL 24 2.43 +/- 0.22 99.588% * 98.7876% (0.95 4.68 65.60) = 100.000% kept HB3 GLU- 79 - HN VAL 24 6.56 +/- 1.06 0.404% * 0.0688% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HN VAL 24 12.08 +/- 0.45 0.007% * 0.4000% (0.90 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 23.19 +/- 0.44 0.000% * 0.4372% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 26.25 +/- 0.85 0.000% * 0.3064% (0.69 0.02 0.02) = 0.000% Distance limit 3.32 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 = 25.3: QG2 THR 23 - HN VAL 24 3.45 +/- 0.13 99.863% * 99.1634% (0.73 5.44 25.26) = 100.000% kept QG2 THR 77 - HN VAL 24 11.39 +/- 0.35 0.081% * 0.3648% (0.73 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 24 13.45 +/- 0.24 0.029% * 0.1886% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN VAL 24 14.28 +/- 0.27 0.020% * 0.1714% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN VAL 24 17.18 +/- 0.36 0.007% * 0.1119% (0.22 0.02 0.02) = 0.000% Distance limit 4.26 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 2.13 +/- 0.32 94.912% * 98.7023% (0.90 4.09 65.60) = 99.994% kept QG2 VAL 24 - HN VAL 24 3.66 +/- 0.04 5.085% * 0.1065% (0.20 0.02 65.60) = 0.006% HB3 LEU 31 - HN VAL 24 12.78 +/- 0.31 0.003% * 0.1199% (0.22 0.02 0.02) = 0.000% QG1 VAL 107 - HN VAL 24 20.17 +/- 0.33 0.000% * 0.5336% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 29.50 +/- 1.12 0.000% * 0.4311% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HN VAL 24 26.23 +/- 0.48 0.000% * 0.1065% (0.20 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1155 (0.58, 9.21, 123.27 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 2.95, residual support = 9.08: QD2 LEU 80 - HN VAL 24 2.72 +/- 0.34 93.040% * 96.3943% (0.76 2.95 9.09) = 99.989% kept QG1 VAL 83 - HN VAL 24 4.40 +/- 0.31 6.818% * 0.1319% (0.15 0.02 3.02) = 0.010% QD1 LEU 73 - HN VAL 24 8.53 +/- 0.21 0.122% * 0.8528% (1.00 0.02 0.02) = 0.001% QG2 VAL 41 - HN VAL 24 11.80 +/- 0.28 0.017% * 0.1157% (0.14 0.02 0.02) = 0.000% QD1 LEU 63 - HN VAL 24 17.37 +/- 0.47 0.002% * 0.8528% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HN VAL 24 18.94 +/- 0.62 0.001% * 0.5184% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 20.24 +/- 0.78 0.001% * 0.4497% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 24 22.39 +/- 0.30 0.000% * 0.6844% (0.80 0.02 0.02) = 0.000% Distance limit 3.79 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 = 5.05, residual support = 23.2: HB2 HIS 22 - HN THR 23 4.52 +/- 0.04 99.978% * 99.6139% (0.99 5.05 23.21) = 100.000% kept HA LEU 63 - HN THR 23 20.92 +/- 0.32 0.010% * 0.3323% (0.84 0.02 0.02) = 0.000% HA2 GLY 101 - HN THR 23 20.80 +/- 1.88 0.012% * 0.0538% (0.14 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.01 A, kept. Peak 1157 (3.23, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.66, residual support = 23.2: HB3 HIS 22 - HN THR 23 3.97 +/- 0.16 99.989% * 99.7192% (0.76 5.66 23.21) = 100.000% kept HB2 PHE 95 - HN THR 23 18.80 +/- 0.42 0.009% * 0.0912% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 54 - HN THR 23 24.44 +/- 0.91 0.002% * 0.1895% (0.41 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 1.88, residual support = 4.01: HB3 CYS 21 - HN THR 23 3.47 +/- 0.56 100.000% *100.0000% (1.00 1.88 4.01) = 100.000% kept Distance limit 4.49 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 = 2.06, residual support = 14.0: QG2 THR 26 - HN THR 23 2.98 +/- 0.24 99.870% * 94.8302% (0.73 2.06 13.97) = 99.998% kept HB2 LYS+ 74 - HN THR 23 9.27 +/- 0.42 0.126% * 1.1982% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN THR 23 19.67 +/- 0.79 0.001% * 0.9198% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 23 20.49 +/- 1.24 0.001% * 0.8194% (0.65 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 24.62 +/- 1.21 0.000% * 0.6166% (0.49 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 24.99 +/- 0.29 0.000% * 0.6166% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 26.50 +/- 0.68 0.000% * 0.7171% (0.57 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 23 23.07 +/- 0.48 0.001% * 0.2820% (0.22 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 1160 (1.30, 7.33, 104.59 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 4.79, residual support = 19.3: QG2 THR 23 - HN THR 23 3.57 +/- 0.10 99.778% * 97.7184% (0.41 4.79 19.35) = 99.998% kept QG2 THR 77 - HN THR 23 10.74 +/- 0.39 0.141% * 0.9584% (0.97 0.02 0.02) = 0.001% QB ALA 88 - HN THR 23 15.31 +/- 0.32 0.016% * 0.6424% (0.65 0.02 0.02) = 0.000% QB ALA 34 - HN THR 23 12.31 +/- 0.28 0.061% * 0.1532% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 23 21.88 +/- 0.42 0.002% * 0.3065% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 23 21.26 +/- 0.47 0.002% * 0.2211% (0.22 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1161 (0.57, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.295, support = 2.33, residual support = 7.22: QD2 LEU 80 - HN THR 23 3.05 +/- 0.71 66.453% * 41.5956% (0.20 2.80 7.22) = 61.217% kept QD1 LEU 80 - HN THR 23 3.52 +/- 0.75 32.811% * 53.3548% (0.45 1.59 7.22) = 38.770% kept QD1 LEU 73 - HN THR 23 6.54 +/- 0.27 0.686% * 0.7888% (0.53 0.02 0.02) = 0.012% QG2 VAL 41 - HN THR 23 10.80 +/- 0.35 0.029% * 0.9699% (0.65 0.02 0.02) = 0.001% QD2 LEU 98 - HN THR 23 12.09 +/- 0.54 0.015% * 0.6722% (0.45 0.02 0.02) = 0.000% QD2 LEU 63 - HN THR 23 16.90 +/- 0.54 0.002% * 1.4960% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN THR 23 15.35 +/- 0.46 0.004% * 0.7888% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN THR 23 20.55 +/- 0.42 0.001% * 0.3338% (0.22 0.02 0.02) = 0.000% Distance limit 3.87 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 = 33.5: O HB3 HIS 22 - HN HIS 22 2.59 +/- 0.05 100.000% * 99.5717% (0.98 3.44 33.46) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 23.56 +/- 0.94 0.000% * 0.4283% (0.73 0.02 0.02) = 0.000% Distance limit 4.07 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 = 6.45, residual support = 160.9: HG3 ARG+ 54 - HN ARG+ 54 3.65 +/- 0.22 62.884% * 94.9692% (0.26 6.48 161.66) = 99.532% kept QB ALA 57 - HN ARG+ 54 4.05 +/- 0.15 34.319% * 0.8061% (0.72 0.02 0.02) = 0.461% QB ALA 57 - HN ASP- 62 6.25 +/- 0.11 2.525% * 0.1508% (0.14 0.02 0.02) = 0.006% HD2 LYS+ 74 - HN ARG+ 54 11.84 +/- 0.72 0.058% * 0.4729% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ARG+ 54 14.88 +/- 0.30 0.014% * 0.8446% (0.76 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ASP- 62 10.40 +/- 0.76 0.132% * 0.0885% (0.08 0.02 0.02) = 0.000% HB3 LEU 123 - HN ASP- 62 13.29 +/- 0.59 0.029% * 0.1935% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN ASP- 62 13.41 +/- 0.93 0.030% * 0.0549% (0.05 0.02 0.02) = 0.000% HB3 LEU 123 - HN ARG+ 54 22.90 +/- 0.60 0.001% * 1.0340% (0.93 0.02 0.02) = 0.000% QD LYS+ 33 - HN ASP- 62 18.70 +/- 1.27 0.004% * 0.1935% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ASP- 62 18.14 +/- 0.37 0.004% * 0.1580% (0.14 0.02 0.02) = 0.000% QD LYS+ 33 - HN ARG+ 54 25.47 +/- 0.84 0.001% * 1.0340% (0.93 0.02 0.02) = 0.000% Distance limit 4.29 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 = 3.4, residual support = 28.7: O HB2 CYS 21 - HN CYS 21 2.42 +/- 0.34 99.963% * 99.3993% (0.90 3.40 28.68) = 100.000% kept HB2 PHE 45 - HN CYS 21 10.87 +/- 0.29 0.019% * 0.1143% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - HN ILE 119 11.34 +/- 0.82 0.014% * 0.0637% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HN ILE 119 14.73 +/- 0.35 0.003% * 0.0361% (0.06 0.02 0.02) = 0.000% QE LYS+ 111 - HN CYS 21 21.98 +/- 0.39 0.000% * 0.2015% (0.31 0.02 0.02) = 0.000% HB2 CYS 21 - HN ILE 119 21.52 +/- 0.56 0.000% * 0.1850% (0.28 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1166 (2.60, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 3.3, residual support = 28.7: O HB3 CYS 21 - HN CYS 21 3.44 +/- 0.20 99.948% * 98.9014% (0.53 3.30 28.68) = 100.000% kept HG2 MET 96 - HN CYS 21 13.37 +/- 0.54 0.031% * 0.6909% (0.61 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 14.37 +/- 0.50 0.020% * 0.2183% (0.19 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 22.86 +/- 0.46 0.001% * 0.1894% (0.17 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.289, support = 0.0186, residual support = 0.148: HG LEU 123 - HN ILE 119 6.63 +/- 0.49 58.336% * 3.5886% (0.32 0.02 0.20) = 70.870% kept QB LYS+ 66 - HN ILE 119 8.59 +/- 0.60 13.543% * 2.1815% (0.19 0.02 0.02) = 10.002% kept HB3 ASP- 105 - HN ILE 119 7.96 +/- 0.23 19.392% * 1.1101% (0.10 0.02 0.02) = 7.288% kept HB VAL 41 - HN CYS 21 12.21 +/- 0.90 1.609% * 9.1141% (0.80 0.02 0.02) = 4.965% kept QB LYS+ 33 - HN CYS 21 11.41 +/- 0.47 2.260% * 2.5341% (0.22 0.02 0.02) = 1.939% HG12 ILE 103 - HN CYS 21 16.67 +/- 0.71 0.231% * 10.5070% (0.92 0.02 0.02) = 0.822% QB LYS+ 66 - HN CYS 21 16.48 +/- 0.20 0.246% * 6.9036% (0.61 0.02 0.02) = 0.575% HG2 PRO 93 - HN ILE 119 12.79 +/- 0.37 1.132% * 1.2268% (0.11 0.02 0.02) = 0.470% HG12 ILE 103 - HN ILE 119 15.57 +/- 0.65 0.349% * 3.3201% (0.29 0.02 0.02) = 0.393% HB3 PRO 52 - HN CYS 21 19.49 +/- 0.46 0.091% * 11.3569% (1.00 0.02 0.02) = 0.349% HG2 PRO 93 - HN CYS 21 16.52 +/- 0.55 0.248% * 3.8825% (0.34 0.02 0.02) = 0.326% HB3 PRO 52 - HN ILE 119 16.32 +/- 0.50 0.266% * 3.5886% (0.32 0.02 0.02) = 0.323% HB VAL 41 - HN ILE 119 16.85 +/- 0.80 0.225% * 2.8799% (0.25 0.02 0.02) = 0.219% HB3 GLN 90 - HN CYS 21 16.27 +/- 1.39 0.297% * 1.9934% (0.18 0.02 0.02) = 0.201% HB3 ASP- 105 - HN CYS 21 17.94 +/- 0.40 0.148% * 3.5131% (0.31 0.02 0.02) = 0.176% HG3 PRO 68 - HN ILE 119 16.08 +/- 1.48 0.330% * 1.4786% (0.13 0.02 0.02) = 0.165% HG2 ARG+ 54 - HN CYS 21 18.63 +/- 0.87 0.124% * 3.8825% (0.34 0.02 0.02) = 0.163% HB ILE 103 - HN ILE 119 15.51 +/- 0.28 0.352% * 1.3499% (0.12 0.02 0.02) = 0.161% HG3 PRO 68 - HN CYS 21 19.38 +/- 0.35 0.093% * 4.6793% (0.41 0.02 0.02) = 0.148% HB ILE 103 - HN CYS 21 19.10 +/- 0.62 0.102% * 4.2718% (0.38 0.02 0.02) = 0.147% HG LEU 123 - HN CYS 21 24.17 +/- 0.85 0.025% * 11.3569% (1.00 0.02 0.02) = 0.097% QB LYS+ 102 - HN CYS 21 19.45 +/- 0.73 0.092% * 1.9934% (0.18 0.02 0.02) = 0.062% HG2 ARG+ 54 - HN ILE 119 17.96 +/- 0.30 0.145% * 1.2268% (0.11 0.02 0.02) = 0.060% QB LYS+ 102 - HN ILE 119 16.23 +/- 0.39 0.269% * 0.6299% (0.06 0.02 0.02) = 0.057% QB LYS+ 33 - HN ILE 119 21.95 +/- 0.52 0.044% * 0.8007% (0.07 0.02 0.02) = 0.012% HB3 GLN 90 - HN ILE 119 21.67 +/- 0.97 0.049% * 0.6299% (0.06 0.02 0.02) = 0.010% Distance limit 3.64 A violated in 20 structures by 2.46 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.484, support = 5.92, residual support = 171.0: HG13 ILE 119 - HN ILE 119 3.02 +/- 0.68 69.344% * 42.4074% (0.31 7.16 257.16) = 64.606% kept QB ALA 20 - HN CYS 21 3.54 +/- 0.02 28.790% * 55.9550% (0.80 3.66 13.72) = 35.392% kept QG2 VAL 107 - HN ILE 119 6.22 +/- 0.23 1.097% * 0.0269% (0.07 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN ILE 119 7.05 +/- 0.24 0.449% * 0.0497% (0.13 0.02 0.99) = 0.000% QG1 VAL 24 - HN CYS 21 8.90 +/- 0.51 0.121% * 0.1180% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ILE 119 8.57 +/- 1.28 0.175% * 0.0497% (0.13 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.44 +/- 0.52 0.015% * 0.3689% (0.97 0.02 0.02) = 0.000% QG2 VAL 107 - HN CYS 21 14.88 +/- 0.24 0.005% * 0.0851% (0.22 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 19.34 +/- 0.50 0.001% * 0.3747% (0.98 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 18.83 +/- 0.48 0.001% * 0.0967% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 21.89 +/- 0.71 0.001% * 0.1166% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 23.26 +/- 1.30 0.000% * 0.1571% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 23.81 +/- 0.45 0.000% * 0.1571% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 22.67 +/- 1.06 0.000% * 0.0373% (0.10 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.552, support = 0.0193, residual support = 2.07: QD2 LEU 73 - HN CYS 21 5.15 +/- 0.24 44.059% * 8.8809% (0.57 0.02 3.98) = 51.659% kept QG2 VAL 18 - HN CYS 21 6.71 +/- 0.67 10.422% * 10.1476% (0.65 0.02 0.02) = 13.963% kept QG1 VAL 43 - HN CYS 21 7.28 +/- 0.89 6.991% * 13.6068% (0.87 0.02 0.02) = 12.558% kept QD1 ILE 19 - HN CYS 21 5.65 +/- 0.30 26.034% * 3.4923% (0.22 0.02 0.02) = 12.003% kept QG2 THR 46 - HN CYS 21 7.29 +/- 0.45 5.881% * 8.2529% (0.53 0.02 0.02) = 6.408% kept HG LEU 31 - HN CYS 21 9.88 +/- 0.53 0.920% * 11.3906% (0.73 0.02 0.02) = 1.384% QD1 ILE 56 - HN ILE 119 7.49 +/- 0.30 4.705% * 1.5299% (0.10 0.02 0.02) = 0.950% QG1 VAL 41 - HN CYS 21 11.35 +/- 0.44 0.383% * 15.3758% (0.98 0.02 0.02) = 0.777% QG1 VAL 43 - HN ILE 119 13.11 +/- 0.31 0.161% * 4.2996% (0.27 0.02 0.02) = 0.091% QG2 VAL 18 - HN ILE 119 13.50 +/- 0.77 0.144% * 3.2065% (0.20 0.02 0.02) = 0.061% QG1 VAL 41 - HN ILE 119 14.70 +/- 0.38 0.081% * 4.8586% (0.31 0.02 0.02) = 0.052% QD1 ILE 56 - HN CYS 21 15.55 +/- 0.27 0.058% * 4.8416% (0.31 0.02 0.02) = 0.037% QD2 LEU 73 - HN ILE 119 15.03 +/- 0.95 0.080% * 2.8063% (0.18 0.02 0.02) = 0.030% QG2 THR 46 - HN ILE 119 15.62 +/- 0.66 0.059% * 2.6078% (0.17 0.02 0.02) = 0.020% HG LEU 31 - HN ILE 119 21.49 +/- 1.01 0.009% * 3.5993% (0.23 0.02 0.02) = 0.004% QD1 ILE 19 - HN ILE 119 19.65 +/- 0.39 0.014% * 1.1035% (0.07 0.02 0.02) = 0.002% Distance limit 4.48 A violated in 0 structures by 0.07 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.26, support = 3.86, residual support = 8.5: QD2 LEU 115 - HN ILE 119 3.29 +/- 0.21 74.786% * 14.2276% (0.07 4.30 11.77) = 58.163% kept QD1 LEU 73 - HN CYS 21 4.73 +/- 0.28 9.346% * 81.3600% (0.53 3.28 3.98) = 41.566% kept QD1 LEU 80 - HN CYS 21 5.77 +/- 1.44 6.044% * 0.4222% (0.45 0.02 0.02) = 0.139% QD2 LEU 63 - HN ILE 119 5.53 +/- 0.74 4.802% * 0.2969% (0.32 0.02 0.02) = 0.078% QD1 LEU 63 - HN ILE 119 5.92 +/- 0.54 2.619% * 0.1565% (0.17 0.02 0.02) = 0.022% QD2 LEU 80 - HN CYS 21 6.21 +/- 0.63 2.046% * 0.1863% (0.20 0.02 0.02) = 0.021% QG2 VAL 41 - HN CYS 21 9.04 +/- 0.55 0.194% * 0.6091% (0.65 0.02 0.02) = 0.006% QD2 LEU 98 - HN CYS 21 10.90 +/- 0.73 0.064% * 0.4222% (0.45 0.02 0.02) = 0.001% QD1 LEU 63 - HN CYS 21 11.61 +/- 0.48 0.040% * 0.4954% (0.53 0.02 0.02) = 0.001% QD2 LEU 63 - HN CYS 21 13.11 +/- 0.54 0.019% * 0.9395% (1.00 0.02 0.02) = 0.001% QG2 VAL 41 - HN ILE 119 14.22 +/- 0.48 0.012% * 0.1925% (0.20 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 119 13.94 +/- 0.91 0.014% * 0.1334% (0.14 0.02 0.02) = 0.000% QD2 LEU 115 - HN CYS 21 16.91 +/- 0.44 0.004% * 0.2096% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 16.68 +/- 0.49 0.005% * 0.1565% (0.17 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 19.93 +/- 1.58 0.002% * 0.1334% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 119 20.75 +/- 0.58 0.001% * 0.0589% (0.06 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1172 (8.16, 7.92, 121.27 ppm): 10 chemical-shift based assignments, quality = 0.284, support = 5.72, residual support = 39.0: HN THR 118 - HN ILE 119 2.51 +/- 0.06 97.266% * 49.1340% (0.28 5.79 39.67) = 97.431% kept HN GLN 116 - HN ILE 119 4.62 +/- 0.07 2.566% * 49.0818% (0.53 3.06 14.67) = 2.568% kept HN GLU- 114 - HN ILE 119 7.78 +/- 0.11 0.113% * 0.5776% (0.95 0.02 0.02) = 0.001% HN PHE 60 - HN ILE 119 9.07 +/- 0.20 0.045% * 0.0826% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HN CYS 21 12.58 +/- 0.22 0.006% * 0.1825% (0.30 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 119 16.71 +/- 0.50 0.001% * 0.5776% (0.95 0.02 0.02) = 0.000% HN PHE 60 - HN CYS 21 14.58 +/- 0.36 0.003% * 0.0261% (0.04 0.02 0.02) = 0.000% HN GLU- 114 - HN CYS 21 23.41 +/- 0.33 0.000% * 0.1825% (0.30 0.02 0.02) = 0.000% HN GLN 116 - HN CYS 21 22.62 +/- 0.39 0.000% * 0.1015% (0.17 0.02 0.02) = 0.000% HN THR 118 - HN CYS 21 21.90 +/- 0.33 0.000% * 0.0536% (0.09 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.336, support = 2.74, residual support = 18.4: QE PHE 59 - HN ILE 119 3.43 +/- 0.35 90.773% * 35.0888% (0.22 3.00 20.19) = 85.409% kept HN HIS 122 - HN ILE 119 5.16 +/- 0.05 8.723% * 62.3435% (1.00 1.19 8.23) = 14.583% kept HN PHE 59 - HN ILE 119 8.51 +/- 0.19 0.450% * 0.5949% (0.57 0.02 20.19) = 0.007% HH2 TRP 87 - HN CYS 21 13.87 +/- 0.60 0.024% * 0.3313% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 119 17.99 +/- 0.42 0.005% * 1.0484% (1.00 0.02 0.02) = 0.000% QE PHE 59 - HN CYS 21 14.91 +/- 1.11 0.016% * 0.0739% (0.07 0.02 0.02) = 0.000% HN PHE 59 - HN CYS 21 17.30 +/- 0.38 0.006% * 0.1880% (0.18 0.02 0.02) = 0.000% HN HIS 122 - HN CYS 21 21.25 +/- 0.53 0.002% * 0.3313% (0.32 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1174 (8.71, 7.93, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 13.7: HN ALA 20 - HN CYS 21 4.21 +/- 0.07 99.995% * 99.7794% (0.95 2.86 13.72) = 100.000% kept HN ALA 20 - HN ILE 119 22.28 +/- 0.47 0.005% * 0.2206% (0.30 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1175 (7.42, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 49.1: T HN ALA 120 - HN ILE 119 2.79 +/- 0.06 97.801% * 98.9446% (1.00 5.90 49.11) = 99.994% kept HE21 GLN 116 - HN ILE 119 5.58 +/- 0.73 2.126% * 0.2688% (0.80 0.02 14.67) = 0.006% HN ALA 57 - HN ILE 119 11.99 +/- 0.15 0.016% * 0.2437% (0.73 0.02 0.02) = 0.000% HN ALA 124 - HN ILE 119 10.92 +/- 0.23 0.028% * 0.0837% (0.25 0.02 0.02) = 0.000% HE21 GLN 17 - HN CYS 21 11.89 +/- 1.61 0.024% * 0.0186% (0.06 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 16.81 +/- 0.50 0.002% * 0.0770% (0.23 0.02 0.02) = 0.000% HE21 GLN 90 - HN CYS 21 16.90 +/- 2.25 0.003% * 0.0210% (0.06 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 23.30 +/- 0.36 0.000% * 0.1061% (0.32 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 119 22.65 +/- 2.15 0.000% * 0.0664% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - HN ILE 119 22.49 +/- 0.72 0.000% * 0.0588% (0.18 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 24.19 +/- 1.25 0.000% * 0.0849% (0.25 0.02 0.02) = 0.000% HN ALA 124 - HN CYS 21 25.81 +/- 0.67 0.000% * 0.0264% (0.08 0.02 0.02) = 0.000% Distance limit 3.34 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 = 5.44, residual support = 39.7: HB THR 118 - HN ILE 119 3.03 +/- 0.09 99.957% * 98.0972% (0.98 5.44 39.67) = 100.000% kept HA ILE 89 - HN ILE 119 17.48 +/- 0.46 0.003% * 0.3299% (0.90 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 14.97 +/- 0.57 0.007% * 0.1042% (0.28 0.02 0.02) = 0.000% HB THR 39 - HN CYS 21 14.86 +/- 0.58 0.008% * 0.0888% (0.24 0.02 0.02) = 0.000% HB3 SER 82 - HN CYS 21 14.01 +/- 0.87 0.012% * 0.0478% (0.13 0.02 0.02) = 0.000% QB SER 13 - HN CYS 21 15.79 +/- 1.25 0.006% * 0.0844% (0.23 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 16.22 +/- 0.55 0.004% * 0.1042% (0.28 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 19.44 +/- 0.55 0.002% * 0.2811% (0.76 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 22.67 +/- 0.51 0.001% * 0.3299% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 19.87 +/- 0.31 0.001% * 0.1139% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 25.89 +/- 1.70 0.000% * 0.2671% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN ILE 119 27.53 +/- 0.58 0.000% * 0.1512% (0.41 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1178 (2.26, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 7.71, residual support = 257.2: HG12 ILE 119 - HN ILE 119 2.54 +/- 0.33 99.503% * 97.6917% (0.90 7.71 257.16) = 100.000% kept HB2 ASP- 105 - HN ILE 119 7.30 +/- 0.23 0.245% * 0.0383% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 21 8.56 +/- 0.49 0.086% * 0.0862% (0.30 0.02 0.02) = 0.000% HB2 ASP- 44 - HN CYS 21 9.01 +/- 0.60 0.080% * 0.0801% (0.28 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ILE 119 12.48 +/- 0.73 0.009% * 0.2535% (0.90 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 21 11.72 +/- 1.11 0.020% * 0.0824% (0.29 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 10.31 +/- 0.69 0.029% * 0.0470% (0.17 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 11.72 +/- 0.71 0.013% * 0.0715% (0.25 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 14.90 +/- 0.67 0.003% * 0.2728% (0.97 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 13.66 +/- 1.96 0.006% * 0.0885% (0.31 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 18.80 +/- 1.16 0.001% * 0.2801% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 17.79 +/- 0.64 0.001% * 0.1162% (0.41 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 20.34 +/- 1.18 0.001% * 0.2263% (0.80 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 23.52 +/- 1.48 0.000% * 0.2609% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 20.31 +/- 0.96 0.001% * 0.0801% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 18.76 +/- 1.42 0.001% * 0.0367% (0.13 0.02 0.02) = 0.000% QB MET 11 - HN CYS 21 20.16 +/- 2.49 0.001% * 0.0305% (0.11 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 27.51 +/- 0.49 0.000% * 0.1487% (0.53 0.02 0.02) = 0.000% HB2 ASP- 105 - HN CYS 21 19.36 +/- 0.42 0.001% * 0.0121% (0.04 0.02 0.02) = 0.000% QB MET 11 - HN ILE 119 30.01 +/- 2.15 0.000% * 0.0964% (0.34 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1179 (2.04, 7.92, 121.27 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 7.52, residual support = 257.2: O HB ILE 119 - HN ILE 119 2.34 +/- 0.19 99.585% * 97.4748% (0.92 7.52 257.16) = 100.000% kept HG3 GLN 30 - HN CYS 21 6.80 +/- 0.98 0.251% * 0.0880% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 7.65 +/- 0.49 0.097% * 0.0819% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 119 9.52 +/- 0.42 0.025% * 0.1155% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 12.40 +/- 0.49 0.005% * 0.2039% (0.73 0.02 0.02) = 0.000% HB2 GLN 17 - HN CYS 21 10.33 +/- 0.33 0.015% * 0.0303% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN ILE 119 13.68 +/- 0.39 0.003% * 0.0958% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 16.76 +/- 1.17 0.001% * 0.2039% (0.73 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 16.40 +/- 0.29 0.001% * 0.1817% (0.65 0.02 0.02) = 0.000% HB3 GLU- 25 - HN CYS 21 11.46 +/- 0.23 0.008% * 0.0176% (0.06 0.02 0.02) = 0.000% QB GLU- 15 - HN CYS 21 12.96 +/- 0.50 0.004% * 0.0303% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN CYS 21 13.73 +/- 0.62 0.003% * 0.0303% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 21.47 +/- 0.43 0.000% * 0.2710% (0.97 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 21.94 +/- 0.72 0.000% * 0.2593% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 18.23 +/- 1.44 0.001% * 0.0644% (0.23 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 23.48 +/- 0.92 0.000% * 0.2784% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HN ILE 119 19.64 +/- 0.68 0.000% * 0.0958% (0.34 0.02 0.02) = 0.000% QB GLU- 15 - HN ILE 119 20.67 +/- 0.81 0.000% * 0.0958% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 21.38 +/- 0.90 0.000% * 0.0856% (0.30 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 20.53 +/- 0.85 0.000% * 0.0644% (0.23 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 20.38 +/- 0.74 0.000% * 0.0574% (0.20 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 21.95 +/- 0.52 0.000% * 0.0819% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN CYS 21 22.85 +/- 0.39 0.000% * 0.0365% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 119 30.08 +/- 0.35 0.000% * 0.0556% (0.20 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.961, support = 7.03, residual support = 247.9: HG13 ILE 119 - HN ILE 119 3.02 +/- 0.68 67.404% * 90.0342% (0.99 7.16 257.16) = 96.215% kept QB ALA 20 - HN CYS 21 3.54 +/- 0.02 26.833% * 8.8855% (0.19 3.66 13.72) = 3.780% kept QG1 VAL 107 - HN ILE 119 4.77 +/- 0.20 5.046% * 0.0502% (0.20 0.02 0.02) = 0.004% HG2 LYS+ 121 - HN ILE 119 7.05 +/- 0.24 0.419% * 0.0632% (0.25 0.02 0.99) = 0.000% HD3 LYS+ 112 - HN ILE 119 8.57 +/- 1.28 0.165% * 0.1538% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN CYS 21 8.90 +/- 0.51 0.113% * 0.0390% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.44 +/- 0.52 0.014% * 0.0800% (0.32 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 18.83 +/- 0.48 0.001% * 0.1538% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 21.89 +/- 0.71 0.000% * 0.2530% (1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 19.34 +/- 0.50 0.001% * 0.0794% (0.31 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 22.67 +/- 1.06 0.000% * 0.1234% (0.49 0.02 0.02) = 0.000% QG1 VAL 107 - HN CYS 21 16.35 +/- 0.28 0.003% * 0.0159% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 23.26 +/- 1.30 0.000% * 0.0486% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 23.81 +/- 0.45 0.000% * 0.0200% (0.08 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.344, support = 0.0189, residual support = 5.0: HG3 LYS+ 74 - HN CYS 21 5.27 +/- 0.42 63.669% * 3.7747% (0.23 0.02 8.09) = 55.111% kept HB VAL 75 - HN CYS 21 6.29 +/- 0.40 23.648% * 3.9726% (0.24 0.02 2.50) = 21.543% kept QD1 LEU 67 - HN ILE 119 9.14 +/- 2.04 4.205% * 15.1858% (0.92 0.02 0.02) = 14.643% kept QD2 LEU 40 - HN ILE 119 10.71 +/- 0.38 0.906% * 15.5616% (0.95 0.02 0.02) = 3.234% kept QG2 ILE 103 - HN ILE 119 10.93 +/- 0.25 0.778% * 13.7407% (0.84 0.02 0.02) = 2.450% QD2 LEU 71 - HN CYS 21 8.39 +/- 1.01 5.342% * 1.2962% (0.08 0.02 0.02) = 1.588% QD1 LEU 67 - HN CYS 21 12.50 +/- 1.19 0.447% * 4.7985% (0.29 0.02 0.02) = 0.492% QD2 LEU 40 - HN CYS 21 13.04 +/- 0.65 0.286% * 4.9173% (0.30 0.02 0.02) = 0.322% QD1 ILE 103 - HN ILE 119 13.11 +/- 0.98 0.301% * 2.8810% (0.18 0.02 0.02) = 0.199% HB VAL 75 - HN ILE 119 17.75 +/- 0.72 0.044% * 12.5720% (0.76 0.02 0.02) = 0.127% QG2 ILE 103 - HN CYS 21 15.57 +/- 0.58 0.097% * 4.3419% (0.26 0.02 0.02) = 0.096% HG3 LYS+ 74 - HN ILE 119 18.95 +/- 0.78 0.031% * 11.9456% (0.73 0.02 0.02) = 0.085% QD2 LEU 71 - HN ILE 119 16.13 +/- 0.84 0.079% * 4.1020% (0.25 0.02 0.02) = 0.074% QD1 ILE 103 - HN CYS 21 14.21 +/- 0.55 0.168% * 0.9104% (0.06 0.02 0.02) = 0.035% Distance limit 3.58 A violated in 20 structures by 1.34 A, eliminated. Peak unassigned. Peak 1182 (0.21, 7.92, 121.27 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 6.89, residual support = 39.7: QG2 THR 118 - HN ILE 119 3.28 +/- 0.31 99.988% * 99.9083% (0.57 6.89 39.67) = 100.000% kept QG2 THR 118 - HN CYS 21 15.15 +/- 0.29 0.012% * 0.0917% (0.18 0.02 0.02) = 0.000% Distance limit 4.31 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 = 0.807, support = 3.31, residual support = 42.7: QB ALA 120 - HN ILE 119 4.27 +/- 0.03 55.998% * 59.3956% (0.80 3.77 49.11) = 82.934% kept HG LEU 115 - HN ILE 119 5.17 +/- 0.48 20.469% * 19.7419% (0.80 1.25 11.77) = 10.076% kept HB3 LEU 115 - HN ILE 119 5.30 +/- 0.45 17.306% * 15.3051% (0.95 0.82 11.77) = 6.604% kept HG LEU 73 - HN CYS 21 6.47 +/- 0.25 4.776% * 3.1871% (0.15 1.05 3.98) = 0.380% QG LYS+ 66 - HN ILE 119 8.60 +/- 0.59 0.932% * 0.1215% (0.31 0.02 0.02) = 0.003% HG LEU 67 - HN ILE 119 11.93 +/- 2.14 0.185% * 0.3902% (0.99 0.02 0.02) = 0.002% HG LEU 40 - HN ILE 119 13.15 +/- 0.46 0.068% * 0.3724% (0.95 0.02 0.02) = 0.001% HB3 LEU 40 - HN ILE 119 14.22 +/- 0.47 0.042% * 0.2229% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 119 12.80 +/- 0.81 0.082% * 0.0689% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.33 +/- 1.23 0.021% * 0.1233% (0.31 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 16.23 +/- 1.27 0.021% * 0.1177% (0.30 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 18.08 +/- 0.52 0.010% * 0.1916% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 19.56 +/- 1.59 0.007% * 0.2388% (0.61 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 16.24 +/- 0.94 0.020% * 0.0704% (0.18 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.85 +/- 0.72 0.008% * 0.1177% (0.30 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.17 +/- 0.77 0.030% * 0.0218% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.03 +/- 0.37 0.014% * 0.0384% (0.10 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 20.50 +/- 1.22 0.005% * 0.0996% (0.25 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 21.40 +/- 0.29 0.004% * 0.0996% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.21 +/- 1.18 0.003% * 0.0755% (0.19 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.01 A, kept. Peak 1184 (0.13, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.75, residual support = 2.5: QG2 VAL 75 - HN CYS 21 3.97 +/- 0.41 98.890% * 98.2404% (1.00 1.75 2.50) = 99.994% kept QG2 VAL 42 - HN CYS 21 11.07 +/- 0.78 0.303% * 1.0669% (0.95 0.02 0.02) = 0.003% QG2 VAL 42 - HN ILE 119 9.13 +/- 0.60 0.775% * 0.3371% (0.30 0.02 0.02) = 0.003% QG2 VAL 75 - HN ILE 119 15.67 +/- 0.56 0.032% * 0.3556% (0.32 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1185 (1.15, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.73, residual support = 15.2: O QB ALA 20 - HN ALA 20 2.15 +/- 0.09 99.998% * 98.1174% (0.84 3.73 15.23) = 100.000% kept QG2 VAL 107 - HN ALA 20 16.84 +/- 0.36 0.000% * 0.5642% (0.90 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 20 14.31 +/- 0.50 0.001% * 0.1942% (0.31 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 19.18 +/- 0.58 0.000% * 0.2820% (0.45 0.02 0.02) = 0.000% HG13 ILE 119 - HN ALA 20 20.09 +/- 0.62 0.000% * 0.2146% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 25.06 +/- 0.46 0.000% * 0.6277% (1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 3.68, residual support = 25.4: QG2 ILE 19 - HN ALA 20 2.57 +/- 0.35 99.995% * 99.7548% (0.99 3.68 25.43) = 100.000% kept QD1 LEU 98 - HN ALA 20 14.62 +/- 1.05 0.005% * 0.2452% (0.45 0.02 0.02) = 0.000% Distance limit 3.77 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 = 5.77, residual support = 169.7: O HB ILE 19 - HN ILE 19 2.12 +/- 0.09 99.761% * 97.9653% (0.97 5.77 169.75) = 99.999% kept HB2 GLN 17 - HN ILE 19 6.01 +/- 0.11 0.203% * 0.2557% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - HN ILE 19 8.32 +/- 0.35 0.030% * 0.2557% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 13.56 +/- 0.69 0.002% * 0.3250% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 19 12.40 +/- 1.57 0.003% * 0.1201% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 15.32 +/- 0.58 0.001% * 0.3158% (0.90 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 18.93 +/- 0.61 0.000% * 0.3490% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HN ILE 19 18.10 +/- 0.63 0.000% * 0.0979% (0.28 0.02 0.02) = 0.000% HB2 LEU 115 - HN ILE 19 18.94 +/- 0.74 0.000% * 0.0878% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 22.74 +/- 0.51 0.000% * 0.2278% (0.65 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1188 (1.43, 8.93, 131.32 ppm): 14 chemical-shift based assignments, quality = 0.729, support = 5.9, residual support = 163.1: HG12 ILE 19 - HN ILE 19 3.56 +/- 0.27 80.823% * 78.6364% (0.73 6.09 169.75) = 95.932% kept HG LEU 73 - HN ILE 19 4.97 +/- 0.54 14.188% * 18.9605% (0.80 1.33 5.32) = 4.061% kept HB3 LYS+ 74 - HN ILE 19 6.06 +/- 0.39 4.129% * 0.0623% (0.18 0.02 8.15) = 0.004% QB ALA 61 - HN ILE 19 9.48 +/- 0.66 0.283% * 0.3433% (0.97 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 19 9.98 +/- 0.85 0.214% * 0.3557% (1.00 0.02 0.02) = 0.001% HG LEU 80 - HN ILE 19 12.52 +/- 1.02 0.050% * 0.2971% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 19 12.90 +/- 0.40 0.039% * 0.3365% (0.95 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 19 11.24 +/- 1.58 0.165% * 0.0792% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 19 12.64 +/- 1.26 0.057% * 0.1098% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 19 13.63 +/- 0.96 0.030% * 0.1098% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 16.07 +/- 0.44 0.010% * 0.2848% (0.80 0.02 0.02) = 0.000% HB3 LEU 115 - HN ILE 19 17.62 +/- 0.86 0.006% * 0.1098% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 21.08 +/- 1.10 0.002% * 0.2443% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ILE 19 20.33 +/- 0.89 0.003% * 0.0704% (0.20 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.77, residual support = 169.7: HG13 ILE 19 - HN ILE 19 3.48 +/- 0.25 87.183% * 97.9511% (0.97 5.77 169.75) = 99.950% kept HG LEU 71 - HN ILE 19 5.02 +/- 0.41 10.545% * 0.3449% (0.98 0.02 0.02) = 0.043% HG2 LYS+ 74 - HN ILE 19 7.55 +/- 0.77 1.544% * 0.3488% (0.99 0.02 8.15) = 0.006% QG2 THR 39 - HN ILE 19 9.34 +/- 0.51 0.251% * 0.2417% (0.69 0.02 0.02) = 0.001% QB ALA 34 - HN ILE 19 8.67 +/- 0.51 0.396% * 0.0476% (0.14 0.02 0.02) = 0.000% QG2 ILE 56 - HN ILE 19 12.06 +/- 0.37 0.055% * 0.0877% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 19 16.74 +/- 1.02 0.008% * 0.3511% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 18.07 +/- 0.49 0.005% * 0.2417% (0.69 0.02 0.02) = 0.000% HG12 ILE 89 - HN ILE 19 16.54 +/- 0.35 0.008% * 0.1321% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 18.30 +/- 0.56 0.004% * 0.1447% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 19 23.11 +/- 0.44 0.001% * 0.1086% (0.31 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 4.84, residual support = 22.6: QG1 VAL 18 - HN ILE 19 2.31 +/- 0.36 99.030% * 96.3847% (0.34 4.84 22.64) = 99.992% kept QD1 LEU 71 - HN ILE 19 5.83 +/- 0.70 0.928% * 0.8022% (0.69 0.02 0.02) = 0.008% QG1 VAL 70 - HN ILE 19 9.32 +/- 0.66 0.037% * 0.5236% (0.45 0.02 0.02) = 0.000% QD1 LEU 123 - HN ILE 19 15.21 +/- 0.60 0.002% * 0.8022% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN ILE 19 17.84 +/- 0.58 0.001% * 1.1270% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN ILE 19 17.16 +/- 0.64 0.001% * 0.3604% (0.31 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.78, support = 4.53, residual support = 52.7: QG2 VAL 18 - HN ILE 19 4.01 +/- 0.25 22.764% * 57.3991% (0.97 4.84 22.64) = 64.867% kept QD1 ILE 19 - HN ILE 19 4.37 +/- 0.11 11.754% * 37.6294% (0.57 5.41 169.75) = 21.958% kept QD2 LEU 73 - HN ILE 19 3.28 +/- 0.90 64.647% * 4.1025% (0.22 1.50 5.32) = 13.166% kept QG1 VAL 43 - HN ILE 19 7.29 +/- 0.81 0.587% * 0.2435% (0.99 0.02 0.02) = 0.007% QG1 VAL 41 - HN ILE 19 9.60 +/- 0.49 0.102% * 0.2203% (0.90 0.02 0.02) = 0.001% QG2 THR 46 - HN ILE 19 9.97 +/- 0.44 0.082% * 0.2203% (0.90 0.02 0.02) = 0.001% HG LEU 31 - HN ILE 19 10.70 +/- 0.87 0.057% * 0.0838% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN ILE 19 15.70 +/- 0.83 0.006% * 0.1010% (0.41 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.02 A, kept. Peak 1192 (1.43, 8.71, 131.46 ppm): 14 chemical-shift based assignments, quality = 0.694, support = 4.23, residual support = 24.4: HG12 ILE 19 - HN ALA 20 4.52 +/- 0.73 54.726% * 88.7541% (0.73 4.40 25.43) = 94.145% kept HB3 LYS+ 74 - HN ALA 20 4.75 +/- 0.44 42.075% * 7.1458% (0.18 1.47 8.15) = 5.828% kept HG LEU 73 - HN ALA 20 7.73 +/- 0.51 2.382% * 0.4448% (0.80 0.02 0.02) = 0.021% QB ALA 61 - HN ALA 20 11.20 +/- 0.55 0.257% * 0.5361% (0.97 0.02 0.02) = 0.003% HG LEU 80 - HN ALA 20 11.11 +/- 1.00 0.270% * 0.4640% (0.84 0.02 0.02) = 0.002% HB3 LEU 67 - HN ALA 20 14.42 +/- 0.93 0.055% * 0.5555% (1.00 0.02 0.02) = 0.001% HB2 LEU 80 - HN ALA 20 12.59 +/- 0.92 0.117% * 0.1714% (0.31 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 20 16.25 +/- 0.46 0.026% * 0.5255% (0.95 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 20 17.26 +/- 0.47 0.018% * 0.4448% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 20 15.62 +/- 1.72 0.040% * 0.1237% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 20 16.93 +/- 1.26 0.023% * 0.1714% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 20 20.48 +/- 0.87 0.007% * 0.1714% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 24.35 +/- 1.12 0.002% * 0.3816% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 20 24.33 +/- 0.92 0.002% * 0.1099% (0.20 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1193 (1.43, 7.93, 121.01 ppm): 28 chemical-shift based assignments, quality = 0.192, support = 2.44, residual support = 7.87: HB3 LYS+ 74 - HN CYS 21 3.15 +/- 0.40 89.108% * 28.1851% (0.18 2.51 8.09) = 95.843% kept HG LEU 73 - HN CYS 21 6.47 +/- 0.25 1.481% * 54.0674% (0.80 1.05 3.98) = 3.055% kept HB3 LEU 115 - HN ILE 119 5.30 +/- 0.45 5.082% * 5.1420% (0.10 0.82 11.77) = 0.997% HG LEU 80 - HN CYS 21 7.15 +/- 1.12 1.423% * 1.0715% (0.84 0.02 0.02) = 0.058% HG12 ILE 19 - HN CYS 21 7.23 +/- 0.25 0.726% * 0.9315% (0.73 0.02 0.02) = 0.026% HB2 LEU 80 - HN CYS 21 8.53 +/- 1.01 0.470% * 0.3959% (0.31 0.02 0.02) = 0.007% QG LYS+ 66 - HN ILE 119 8.60 +/- 0.59 0.256% * 0.3835% (0.30 0.02 0.02) = 0.004% HD3 LYS+ 121 - HN ILE 119 7.15 +/- 0.91 1.123% * 0.0802% (0.06 0.02 0.99) = 0.003% QB ALA 61 - HN CYS 21 11.87 +/- 0.55 0.036% * 1.2380% (0.97 0.02 0.02) = 0.002% QB ALA 110 - HN ILE 119 10.32 +/- 0.31 0.086% * 0.3246% (0.25 0.02 0.02) = 0.001% QB ALA 61 - HN ILE 119 10.96 +/- 0.22 0.059% * 0.3912% (0.30 0.02 0.02) = 0.001% HB3 LEU 67 - HN CYS 21 15.17 +/- 0.77 0.009% * 1.2828% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 119 12.80 +/- 0.81 0.024% * 0.4054% (0.32 0.02 0.02) = 0.000% QB ALA 110 - HN CYS 21 15.42 +/- 0.41 0.008% * 1.0272% (0.80 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.03 +/- 0.37 0.004% * 1.2135% (0.95 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 119 11.93 +/- 2.14 0.057% * 0.0902% (0.07 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 16.23 +/- 1.27 0.007% * 0.3959% (0.31 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 119 13.15 +/- 0.46 0.021% * 0.1251% (0.10 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.33 +/- 1.23 0.007% * 0.2856% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 18.08 +/- 0.52 0.003% * 0.3246% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 22.21 +/- 1.18 0.001% * 0.8812% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.85 +/- 0.72 0.002% * 0.3959% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 19.56 +/- 1.59 0.002% * 0.2784% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 21.77 +/- 0.71 0.001% * 0.2944% (0.23 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 23.57 +/- 1.20 0.001% * 0.3386% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN CYS 21 22.84 +/- 0.85 0.001% * 0.2539% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 119 19.62 +/- 0.50 0.002% * 0.0710% (0.06 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 119 23.34 +/- 1.07 0.001% * 0.1251% (0.10 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1194 (2.19, 7.45, 112.50 ppm): 7 chemical-shift based assignments, quality = 0.485, support = 3.17, residual support = 83.9: O QG GLN 17 - HE21 GLN 17 2.20 +/- 0.12 99.997% * 97.5004% (0.48 3.17 83.88) = 100.000% kept HB VAL 70 - HE21 GLN 17 13.47 +/- 1.02 0.002% * 0.5437% (0.43 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 20.65 +/- 1.74 0.000% * 0.7178% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 22.61 +/- 1.71 0.000% * 0.6509% (0.51 0.02 0.02) = 0.000% HG3 GLU- 29 - HE21 GLN 17 19.58 +/- 1.76 0.000% * 0.2492% (0.20 0.02 0.02) = 0.000% HB2 MET 96 - HE21 GLN 17 18.87 +/- 0.87 0.000% * 0.1996% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HE21 GLN 17 26.49 +/- 1.67 0.000% * 0.1383% (0.11 0.02 0.02) = 0.000% Distance limit 4.28 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 = 5.67, residual support = 51.2: T HN VAL 18 - HN GLN 17 4.40 +/- 0.01 99.444% * 99.6672% (0.73 5.67 51.22) = 99.998% kept HN SER 13 - HN GLN 17 10.63 +/- 0.67 0.556% * 0.3328% (0.69 0.02 0.02) = 0.002% Distance limit 4.27 A violated in 0 structures by 0.13 A, kept. Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 5.67, residual support = 51.2: T HN GLN 17 - HN VAL 18 4.40 +/- 0.01 99.820% * 99.2452% (0.89 5.67 51.22) = 99.999% kept HD21 ASN 69 - HN VAL 18 12.84 +/- 0.65 0.171% * 0.3787% (0.96 0.02 0.02) = 0.001% HN TRP 87 - HN VAL 18 20.99 +/- 0.53 0.009% * 0.3762% (0.96 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.86, residual support = 8.15: T HN LYS+ 74 - HN ILE 19 4.24 +/- 0.13 99.764% * 97.3574% (0.41 3.86 8.15) = 99.998% kept HN THR 46 - HN ILE 19 11.89 +/- 0.38 0.213% * 1.0254% (0.84 0.02 0.02) = 0.002% HN MET 92 - HN ILE 19 19.92 +/- 0.42 0.009% * 1.1848% (0.97 0.02 0.02) = 0.000% HN MET 11 - HN ILE 19 20.10 +/- 1.89 0.011% * 0.1894% (0.15 0.02 0.02) = 0.000% HN ASP- 113 - HN ILE 19 23.75 +/- 0.49 0.003% * 0.2430% (0.20 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.83, support = 2.82, residual support = 3.05: HN THR 26 - HN VAL 24 4.33 +/- 0.09 71.836% * 86.5995% (0.87 2.88 2.69) = 94.431% kept HN LEU 80 - HN VAL 24 5.44 +/- 1.28 28.123% * 13.0461% (0.20 1.90 9.09) = 5.569% kept HN ALA 34 - HN VAL 24 15.39 +/- 0.20 0.036% * 0.0939% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HN VAL 24 21.36 +/- 0.57 0.005% * 0.2604% (0.38 0.02 0.02) = 0.000% Distance limit 4.60 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 = 25.3: HN THR 23 - HN VAL 24 4.32 +/- 0.08 96.801% * 98.2422% (0.98 4.38 25.26) = 99.992% kept HE3 TRP 27 - HN VAL 24 8.48 +/- 0.13 1.710% * 0.3497% (0.76 0.02 25.73) = 0.006% HD2 HIS 22 - HN VAL 24 8.73 +/- 0.29 1.452% * 0.1019% (0.22 0.02 0.02) = 0.002% QE PHE 95 - HN VAL 24 18.34 +/- 0.52 0.017% * 0.4536% (0.99 0.02 0.02) = 0.000% HD1 TRP 49 - HN VAL 24 18.99 +/- 0.71 0.014% * 0.1561% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 23.94 +/- 0.29 0.003% * 0.3143% (0.69 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 24.88 +/- 0.67 0.003% * 0.3822% (0.84 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 1200 (10.58, 10.20, 129.00 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.75, residual support = 6.24: HE1 TRP 87 - HE1 TRP 27 1.87 +/- 0.08 100.000% *100.0000% (0.53 0.75 6.24) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.91, residual support = 18.3: T HN ALA 34 - HN ASN 35 2.65 +/- 0.05 96.692% * 98.7769% (0.98 3.91 18.26) = 99.991% kept HN GLN 32 - HN ASN 35 4.66 +/- 0.12 3.307% * 0.2711% (0.53 0.02 6.98) = 0.009% T HN LEU 80 - HN ASN 35 19.48 +/- 0.66 0.001% * 0.4757% (0.92 0.02 0.02) = 0.000% HN SER 85 - HN ASN 35 20.06 +/- 0.61 0.001% * 0.1020% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HN ASN 35 27.34 +/- 0.39 0.000% * 0.3742% (0.73 0.02 0.02) = 0.000% Distance limit 3.49 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 2.48 +/- 0.08 99.999% * 98.8477% (0.98 3.97 19.27) = 100.000% kept HN CYS 21 - HN GLU- 36 16.96 +/- 0.47 0.001% * 0.2087% (0.41 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 22.01 +/- 0.47 0.000% * 0.5032% (0.99 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 25.28 +/- 0.47 0.000% * 0.4404% (0.87 0.02 0.02) = 0.000% Distance limit 3.63 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 = 4.71, residual support = 15.2: T HN LYS+ 38 - HN THR 39 2.79 +/- 0.04 99.947% * 99.4477% (1.00 4.71 15.19) = 100.000% kept HN LEU 31 - HN THR 39 9.87 +/- 0.23 0.052% * 0.1176% (0.28 0.02 0.02) = 0.000% HN ASP- 62 - HN THR 39 20.05 +/- 0.43 0.001% * 0.1443% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HN THR 39 28.57 +/- 0.35 0.000% * 0.2905% (0.69 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1205 (9.33, 9.16, 125.94 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 16.4: HN MET 96 - HN VAL 43 2.78 +/- 0.12 99.876% * 99.8546% (0.76 4.00 16.41) = 100.000% kept HN PHE 72 - HN VAL 43 8.50 +/- 0.32 0.124% * 0.1454% (0.22 0.02 0.02) = 0.000% Distance limit 3.80 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 = 2.21, residual support = 2.09: HN LEU 73 - HN ASP- 44 3.89 +/- 0.22 95.539% * 53.6150% (0.38 2.23 2.17) = 96.306% kept HN VAL 42 - HN ASP- 44 6.54 +/- 0.20 4.353% * 45.1053% (0.38 1.87 0.02) = 3.692% kept HN LYS+ 106 - HN ASP- 44 12.16 +/- 0.19 0.107% * 1.2797% (1.00 0.02 0.02) = 0.003% Distance limit 4.25 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 = 5.94, residual support = 38.4: HN VAL 42 - HN VAL 43 4.42 +/- 0.07 73.090% * 75.9303% (0.38 6.37 42.19) = 90.132% kept HN LEU 73 - HN VAL 43 5.33 +/- 0.50 25.900% * 23.4362% (0.38 1.97 4.27) = 9.858% kept HN LYS+ 106 - HN VAL 43 9.03 +/- 0.17 1.010% * 0.6334% (1.00 0.02 0.02) = 0.010% Distance limit 4.26 A violated in 0 structures by 0.02 A, kept. Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.76, support = 0.0197, residual support = 0.0197: HN LEU 63 - HN ASP- 44 9.16 +/- 0.51 64.248% * 15.3753% (0.65 0.02 0.02) = 55.946% kept HN ALA 84 - HN ASP- 44 11.70 +/- 0.47 15.525% * 23.7147% (1.00 0.02 0.02) = 20.852% kept HN ILE 56 - HN ASP- 44 12.22 +/- 0.43 11.486% * 18.1638% (0.76 0.02 0.02) = 11.816% kept HN LYS+ 111 - HN ASP- 44 13.14 +/- 0.30 7.407% * 23.7147% (1.00 0.02 0.02) = 9.948% kept HE21 GLN 32 - HN ASP- 44 17.98 +/- 1.45 1.334% * 19.0315% (0.80 0.02 0.02) = 1.437% Distance limit 4.25 A violated in 20 structures by 4.26 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.431, support = 0.729, residual support = 3.05: QD PHE 60 - HN ASP- 44 4.67 +/- 0.12 93.457% * 55.5445% (0.41 0.75 3.17) = 95.979% kept QE PHE 59 - HN ASP- 44 8.27 +/- 1.25 5.572% * 38.6287% (0.92 0.23 0.02) = 3.980% kept HN LYS+ 66 - HN ASP- 44 11.69 +/- 0.39 0.385% * 3.2312% (0.90 0.02 0.02) = 0.023% HN PHE 59 - HN ASP- 44 11.36 +/- 0.33 0.458% * 2.0398% (0.57 0.02 0.02) = 0.017% HN LYS+ 81 - HN ASP- 44 14.06 +/- 0.46 0.128% * 0.5559% (0.15 0.02 0.02) = 0.001% Distance limit 4.53 A violated in 0 structures by 0.10 A, kept. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.682, support = 0.02, residual support = 0.02: HN GLN 17 - HN ASP- 62 12.44 +/- 0.44 66.292% * 29.1578% (0.63 0.02 0.02) = 61.479% kept HD21 ASN 69 - HN ASP- 62 14.19 +/- 0.96 31.381% * 36.0114% (0.77 0.02 0.02) = 35.943% kept HN TRP 87 - HN ASP- 62 21.79 +/- 0.44 2.327% * 34.8308% (0.75 0.02 0.02) = 2.578% kept Distance limit 3.43 A violated in 20 structures by 8.18 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 99.955% * 97.1711% (0.32 5.86 42.51) = 100.000% kept T HN ILE 56 - HN ASP- 62 9.21 +/- 0.16 0.040% * 0.4301% (0.42 0.02 0.02) = 0.000% HN LYS+ 111 - HN ASP- 62 13.37 +/- 0.36 0.004% * 0.7664% (0.75 0.02 0.02) = 0.000% HN ALA 84 - HN ASP- 62 21.45 +/- 0.57 0.000% * 0.7664% (0.75 0.02 0.02) = 0.000% HE21 GLN 32 - HN ASP- 62 26.35 +/- 1.20 0.000% * 0.8660% (0.84 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.912, support = 0.0198, residual support = 0.0198: HN PHE 45 - HN LEU 73 7.93 +/- 0.23 98.931% * 48.0011% (0.92 0.02 0.02) = 98.843% kept HN ALA 110 - HN LEU 73 16.90 +/- 0.34 1.069% * 51.9989% (1.00 0.02 0.02) = 1.157% Distance limit 4.01 A violated in 20 structures by 3.92 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 3.78, residual support = 18.6: HN VAL 75 - HN ASP- 76 4.28 +/- 0.11 68.758% * 42.7037% (0.28 4.63 26.62) = 62.329% kept HN ASP- 78 - HN ASP- 76 4.89 +/- 0.18 31.236% * 56.8147% (0.73 2.36 5.29) = 37.671% kept HN LYS+ 112 - HN ASP- 76 20.46 +/- 0.50 0.006% * 0.2972% (0.45 0.02 0.02) = 0.000% HN MET 11 - HN ASP- 76 29.52 +/- 2.13 0.001% * 0.1843% (0.28 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1214 (7.57, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.44, residual support = 25.8: T HN LYS+ 111 - HN LYS+ 112 4.32 +/- 0.03 97.166% * 98.8651% (0.87 5.44 25.83) = 99.994% kept HN ILE 56 - HN LYS+ 112 7.86 +/- 0.21 2.740% * 0.2039% (0.49 0.02 7.38) = 0.006% HN LEU 63 - HN LYS+ 112 13.94 +/- 0.31 0.087% * 0.1572% (0.38 0.02 0.02) = 0.000% HN ALA 84 - HN LYS+ 112 21.77 +/- 0.50 0.006% * 0.3633% (0.87 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 32.96 +/- 1.59 0.001% * 0.4106% (0.98 0.02 0.02) = 0.000% Distance limit 4.59 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 = 0.31, support = 0.0198, residual support = 0.0198: QD PHE 55 - HN GLN 116 7.05 +/- 0.24 94.205% * 11.5373% (0.28 0.02 0.02) = 89.402% kept QD PHE 60 - HN GLN 116 11.85 +/- 0.28 4.266% * 26.8436% (0.65 0.02 0.02) = 9.420% kept HN LYS+ 66 - HN GLN 116 14.29 +/- 0.46 1.401% * 8.2119% (0.20 0.02 0.02) = 0.946% HN LYS+ 81 - HN GLN 116 25.75 +/- 0.48 0.041% * 39.2529% (0.95 0.02 0.02) = 0.131% HE3 TRP 27 - HN GLN 116 22.66 +/- 0.36 0.087% * 14.1544% (0.34 0.02 0.02) = 0.101% Distance limit 4.32 A violated in 20 structures by 2.68 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.782, support = 4.97, residual support = 42.3: O HA ILE 119 - HN ALA 120 3.63 +/- 0.01 79.454% * 60.7750% (0.80 5.15 49.11) = 85.943% kept HA THR 118 - HN ALA 120 4.55 +/- 0.10 20.480% * 38.5645% (0.67 3.90 0.55) = 14.057% kept HD3 PRO 58 - HN ALA 120 12.33 +/- 0.21 0.052% * 0.0538% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 120 15.86 +/- 0.23 0.011% * 0.1119% (0.38 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 120 22.70 +/- 0.41 0.001% * 0.1650% (0.56 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 120 22.49 +/- 0.37 0.001% * 0.1119% (0.38 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 25.40 +/- 0.26 0.001% * 0.2179% (0.74 0.02 0.02) = 0.000% Distance limit 4.08 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 = 1.01, residual support = 5.1: HA SER 117 - HN ALA 120 3.61 +/- 0.08 99.870% * 96.4118% (0.92 1.01 5.10) = 99.999% kept HA ASP- 62 - HN ALA 120 11.46 +/- 0.49 0.105% * 1.0060% (0.49 0.02 0.02) = 0.001% HA ALA 57 - HN ALA 120 14.71 +/- 0.17 0.022% * 0.7861% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 120 22.58 +/- 0.28 0.002% * 0.3349% (0.16 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 29.13 +/- 0.36 0.000% * 1.4613% (0.71 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1218 (2.48, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.12, residual support = 115.0: O HG3 GLN 116 - HE21 GLN 116 3.38 +/- 0.16 99.995% * 99.1313% (0.69 4.12 114.97) = 100.000% kept HG3 MET 96 - HE21 GLN 116 18.50 +/- 0.53 0.004% * 0.1559% (0.22 0.02 0.02) = 0.000% HB3 TRP 87 - HE21 GLN 116 22.76 +/- 0.93 0.001% * 0.4248% (0.61 0.02 0.02) = 0.000% HG2 GLU- 36 - HE21 GLN 116 31.83 +/- 1.36 0.000% * 0.2879% (0.41 0.02 0.02) = 0.000% Distance limit 4.61 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 = 0.527, support = 3.5, residual support = 91.8: HG LEU 115 - HE21 GLN 116 5.35 +/- 1.37 53.988% * 24.1342% (0.41 3.60 102.04) = 68.265% kept HB3 LEU 115 - HE21 GLN 116 7.02 +/- 0.89 6.012% * 68.9811% (0.95 4.47 102.04) = 21.730% kept QB ALA 120 - HE21 GLN 116 5.83 +/- 1.21 38.047% * 5.0114% (0.41 0.75 0.02) = 9.990% kept QG LYS+ 66 - HE21 GLN 116 9.72 +/- 0.75 0.801% * 0.2243% (0.69 0.02 0.02) = 0.009% QB ALA 61 - HE21 GLN 116 11.16 +/- 1.35 0.394% * 0.1114% (0.34 0.02 0.02) = 0.002% QB ALA 110 - HE21 GLN 116 10.22 +/- 1.07 0.625% * 0.0572% (0.18 0.02 0.02) = 0.002% HG LEU 67 - HE21 GLN 116 15.49 +/- 1.87 0.058% * 0.2832% (0.87 0.02 0.02) = 0.001% HG LEU 40 - HE21 GLN 116 18.16 +/- 0.55 0.018% * 0.3089% (0.95 0.02 0.02) = 0.000% HB3 LEU 67 - HE21 GLN 116 16.35 +/- 0.78 0.034% * 0.1589% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HE21 GLN 116 22.08 +/- 0.92 0.005% * 0.2832% (0.87 0.02 0.02) = 0.000% HB3 LEU 40 - HE21 GLN 116 19.03 +/- 0.63 0.014% * 0.0727% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 24.89 +/- 1.79 0.003% * 0.3089% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HE21 GLN 116 26.86 +/- 1.93 0.002% * 0.0646% (0.20 0.02 0.02) = 0.000% Distance limit 4.63 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 = 0.495, support = 1.14, residual support = 0.637: QB GLU- 114 - HN SER 117 4.96 +/- 0.09 53.141% * 58.4035% (0.61 1.00 0.72) = 72.875% kept HB ILE 119 - HN SER 117 5.22 +/- 0.16 39.544% * 28.8587% (0.20 1.52 0.42) = 26.796% kept HB2 LYS+ 111 - HN SER 117 7.00 +/- 0.48 7.262% * 1.9194% (1.00 0.02 0.02) = 0.327% HB3 PRO 68 - HN SER 117 20.74 +/- 1.22 0.011% * 1.6068% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN SER 117 19.47 +/- 1.45 0.017% * 0.8624% (0.45 0.02 0.02) = 0.000% HB2 GLN 17 - HN SER 117 23.17 +/- 0.59 0.005% * 1.9194% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN SER 117 24.16 +/- 0.76 0.004% * 1.9194% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HN SER 117 23.53 +/- 0.40 0.005% * 1.0121% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN SER 117 23.93 +/- 0.49 0.004% * 0.4797% (0.25 0.02 0.02) = 0.000% HG3 GLN 30 - HN SER 117 26.56 +/- 0.92 0.002% * 0.8624% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN SER 117 25.02 +/- 0.63 0.003% * 0.3807% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN SER 117 32.49 +/- 0.35 0.001% * 1.7757% (0.92 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1221 (1.46, 8.66, 115.11 ppm): 10 chemical-shift based assignments, quality = 0.862, support = 2.5, residual support = 2.83: HG LEU 115 - HN SER 117 5.18 +/- 0.64 41.696% * 36.5110% (0.84 2.67 2.29) = 50.781% kept HB3 LEU 115 - HN SER 117 5.82 +/- 0.23 19.003% * 47.4199% (0.92 3.13 2.29) = 30.058% kept QB ALA 120 - HN SER 117 5.15 +/- 0.17 38.883% * 14.7721% (0.84 1.08 5.10) = 19.159% kept QG LYS+ 66 - HN SER 117 11.96 +/- 0.53 0.247% * 0.0911% (0.28 0.02 0.02) = 0.001% HG LEU 67 - HN SER 117 15.87 +/- 2.09 0.058% * 0.3213% (0.98 0.02 0.02) = 0.001% HG LEU 40 - HN SER 117 16.39 +/- 0.46 0.037% * 0.3026% (0.92 0.02 0.02) = 0.000% HB3 LEU 40 - HN SER 117 17.64 +/- 0.44 0.024% * 0.1988% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 21.03 +/- 1.72 0.009% * 0.1856% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN SER 117 16.73 +/- 0.78 0.033% * 0.0506% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 21.17 +/- 0.51 0.008% * 0.1470% (0.45 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.02 A, kept. Peak 1222 (2.99, 9.38, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.45, residual support = 10.0: HB2 PHE 97 - HN LEU 104 3.65 +/- 0.17 96.588% * 98.3610% (1.00 3.45 10.02) = 99.988% kept QE LYS+ 106 - HN LEU 104 7.48 +/- 0.77 1.826% * 0.4361% (0.76 0.02 0.02) = 0.008% QE LYS+ 99 - HN LEU 104 7.40 +/- 0.50 1.511% * 0.2142% (0.38 0.02 18.39) = 0.003% HB3 TRP 27 - HN LEU 104 16.37 +/- 0.48 0.013% * 0.5656% (0.99 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 104 15.24 +/- 0.42 0.019% * 0.3231% (0.57 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 104 13.43 +/- 0.80 0.044% * 0.0999% (0.18 0.02 0.02) = 0.000% Distance limit 4.65 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 = 0.925, support = 5.37, residual support = 34.5: HG12 ILE 103 - HN LEU 104 4.48 +/- 0.36 62.753% * 83.5248% (0.97 5.67 37.63) = 91.676% kept QB LYS+ 102 - HN LEU 104 5.07 +/- 0.36 31.667% * 14.9752% (0.49 2.02 0.29) = 8.294% kept HB VAL 41 - HN LEU 104 7.84 +/- 1.56 5.311% * 0.3051% (1.00 0.02 0.02) = 0.028% QB LYS+ 66 - HN LEU 104 13.55 +/- 0.56 0.084% * 0.2886% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 104 12.97 +/- 0.66 0.114% * 0.1041% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 104 15.79 +/- 0.61 0.033% * 0.2331% (0.76 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 18.37 +/- 0.29 0.013% * 0.2215% (0.73 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 104 16.95 +/- 0.35 0.021% * 0.1145% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 22.84 +/- 0.29 0.004% * 0.2331% (0.76 0.02 0.02) = 0.000% Distance limit 4.55 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 = 1.73, residual support = 26.7: QB LEU 98 - HN ILE 103 4.10 +/- 0.22 99.698% * 88.6067% (0.61 1.73 26.73) = 99.995% kept HD3 LYS+ 121 - HN ILE 103 11.97 +/- 0.97 0.189% * 1.5150% (0.90 0.02 0.02) = 0.003% HB2 LEU 80 - HN ILE 103 17.54 +/- 1.12 0.018% * 1.6558% (0.98 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 103 17.61 +/- 0.32 0.017% * 1.3526% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 103 16.44 +/- 1.29 0.028% * 0.6945% (0.41 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 103 18.34 +/- 1.06 0.014% * 1.2910% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 20.28 +/- 0.54 0.007% * 1.4653% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 20.54 +/- 0.83 0.007% * 1.4653% (0.87 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 19.26 +/- 0.26 0.010% * 0.9564% (0.57 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 103 18.91 +/- 0.51 0.011% * 0.4212% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN ILE 103 26.10 +/- 2.46 0.002% * 0.5762% (0.34 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.01 A, kept. Peak 1225 (0.73, 8.62, 122.05 ppm): 7 chemical-shift based assignments, quality = 0.777, support = 5.17, residual support = 34.1: QD2 LEU 104 - HN ILE 103 4.43 +/- 0.23 30.903% * 81.4127% (1.00 5.71 37.63) = 67.760% kept QD1 LEU 98 - HN ILE 103 3.68 +/- 0.92 67.241% * 17.8005% (0.31 4.04 26.73) = 32.236% kept QG1 VAL 41 - HN ILE 103 7.44 +/- 0.28 1.304% * 0.0565% (0.20 0.02 0.02) = 0.002% QG1 VAL 43 - HN ILE 103 8.75 +/- 0.58 0.531% * 0.0973% (0.34 0.02 0.02) = 0.001% QD1 ILE 19 - HN ILE 103 17.55 +/- 0.56 0.007% * 0.2754% (0.97 0.02 0.02) = 0.000% QG2 VAL 18 - HN ILE 103 16.97 +/- 0.58 0.008% * 0.1616% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 103 17.93 +/- 0.44 0.006% * 0.1960% (0.69 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1226 (0.58, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 6.84, residual support = 219.4: QD1 LEU 104 - HN LEU 104 3.91 +/- 0.51 94.966% * 97.1092% (0.41 6.84 219.42) = 99.984% kept QG2 VAL 41 - HN LEU 104 7.00 +/- 0.30 3.351% * 0.1366% (0.20 0.02 0.02) = 0.005% QD1 LEU 63 - HN LEU 104 9.26 +/- 0.32 0.625% * 0.6662% (0.97 0.02 0.02) = 0.005% QD2 LEU 63 - HN LEU 104 9.06 +/- 0.90 0.790% * 0.5012% (0.73 0.02 0.02) = 0.004% QD1 LEU 73 - HN LEU 104 11.51 +/- 0.59 0.174% * 0.6662% (0.97 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 104 13.24 +/- 0.32 0.074% * 0.4741% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 104 16.51 +/- 0.74 0.020% * 0.4465% (0.65 0.02 0.02) = 0.000% Distance limit 4.58 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 = 0.511, support = 4.61, residual support = 22.1: QD2 LEU 104 - HN ASP- 105 4.36 +/- 0.16 67.812% * 37.9335% (0.18 6.62 35.79) = 56.464% kept QD1 LEU 98 - HN ASP- 105 5.04 +/- 0.62 32.148% * 61.6960% (0.95 1.99 4.35) = 43.536% kept QG2 ILE 19 - HN ASP- 105 15.13 +/- 0.45 0.040% * 0.3705% (0.57 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.38, 8.97, 118.18 ppm): 15 chemical-shift based assignments, quality = 0.897, support = 4.05, residual support = 130.5: HG3 LYS+ 106 - HN LYS+ 106 3.10 +/- 0.63 95.020% * 95.5660% (0.90 4.05 130.53) = 99.994% kept HD3 LYS+ 121 - HN LYS+ 106 6.08 +/- 1.00 4.064% * 0.0921% (0.18 0.02 0.02) = 0.004% QB LEU 98 - HN LYS+ 106 8.96 +/- 0.25 0.268% * 0.2163% (0.41 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 106 9.04 +/- 1.12 0.398% * 0.1171% (0.22 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 106 10.78 +/- 0.41 0.082% * 0.5250% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 106 12.47 +/- 0.96 0.054% * 0.5215% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 14.52 +/- 0.14 0.015% * 0.5078% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 106 12.41 +/- 0.30 0.040% * 0.1795% (0.34 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 16.09 +/- 0.86 0.008% * 0.5250% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 106 13.57 +/- 0.35 0.024% * 0.1624% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 19.12 +/- 0.56 0.003% * 0.5250% (1.00 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 106 14.35 +/- 0.64 0.017% * 0.0812% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 20.83 +/- 0.44 0.002% * 0.5157% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 106 18.81 +/- 0.39 0.003% * 0.1041% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 27.19 +/- 1.99 0.000% * 0.3614% (0.69 0.02 0.02) = 0.000% Distance limit 4.65 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 = 2.82, residual support = 19.8: QG1 VAL 107 - HN LYS+ 106 3.91 +/- 0.23 99.650% * 97.0238% (0.53 2.82 19.82) = 99.997% kept HG LEU 63 - HN LYS+ 106 10.76 +/- 0.51 0.253% * 0.9482% (0.73 0.02 0.02) = 0.002% QG2 VAL 24 - HN LYS+ 106 17.40 +/- 0.43 0.014% * 1.1327% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LYS+ 106 15.07 +/- 0.60 0.032% * 0.4030% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LYS+ 106 14.66 +/- 0.88 0.041% * 0.2015% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HN LYS+ 106 18.32 +/- 1.01 0.011% * 0.2907% (0.22 0.02 0.02) = 0.000% Distance limit 4.80 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 = 4.52, residual support = 62.1: QG1 VAL 108 - HN VAL 108 3.67 +/- 0.11 99.880% * 99.4338% (0.98 4.52 62.08) = 100.000% kept QD1 LEU 40 - HN VAL 108 12.85 +/- 0.31 0.055% * 0.2183% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 108 13.53 +/- 0.63 0.042% * 0.2360% (0.53 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 108 15.37 +/- 1.79 0.022% * 0.1118% (0.25 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1231 (0.63, 7.72, 122.85 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 2.86, residual support = 7.8: QG2 ILE 89 - HN ALA 91 3.41 +/- 0.30 91.851% * 95.7481% (1.00 2.87 7.83) = 99.664% kept QG1 VAL 83 - HN TRP 27 5.29 +/- 0.39 8.002% * 3.7022% (0.07 1.71 5.60) = 0.336% QG1 VAL 83 - HN ALA 91 11.31 +/- 0.47 0.076% * 0.3514% (0.53 0.02 0.02) = 0.000% QG2 ILE 89 - HN TRP 27 11.80 +/- 0.51 0.061% * 0.0825% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.90 +/- 0.77 0.004% * 0.1031% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.38 +/- 0.70 0.006% * 0.0127% (0.02 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.01 A, kept. Peak 1232 (1.26, 10.11, 128.03 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 5.32, residual support = 40.0: HG3 LYS+ 99 - HN GLU- 100 3.70 +/- 0.20 76.689% * 94.9824% (0.45 5.33 40.09) = 99.797% kept QB ALA 34 - HN GLU- 100 4.86 +/- 0.37 16.239% * 0.5770% (0.73 0.02 0.02) = 0.128% HG3 LYS+ 38 - HN GLU- 100 6.62 +/- 1.28 4.847% * 0.7876% (0.99 0.02 0.02) = 0.052% QG2 THR 39 - HN GLU- 100 6.83 +/- 0.49 2.121% * 0.7517% (0.95 0.02 0.02) = 0.022% HG LEU 71 - HN GLU- 100 11.80 +/- 0.53 0.077% * 0.2982% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLU- 100 16.64 +/- 1.01 0.010% * 0.5140% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 100 18.05 +/- 0.50 0.006% * 0.7126% (0.90 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 21.29 +/- 0.82 0.002% * 0.7517% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 19.62 +/- 0.67 0.004% * 0.3267% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN GLU- 100 19.35 +/- 0.36 0.004% * 0.2982% (0.38 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1233 (1.37, 7.29, 121.74 ppm): 15 chemical-shift based assignments, quality = 0.566, support = 0.75, residual support = 4.93: QB ALA 84 - HN LYS+ 81 4.19 +/- 0.06 99.739% * 70.7750% (0.57 0.75 4.93) = 99.992% kept HB3 LEU 73 - HN LYS+ 81 13.09 +/- 0.43 0.108% * 3.0773% (0.92 0.02 0.02) = 0.005% HB3 PRO 93 - HN LYS+ 81 15.94 +/- 0.58 0.034% * 2.0219% (0.61 0.02 0.02) = 0.001% HG3 LYS+ 106 - HN LYS+ 81 19.80 +/- 1.34 0.010% * 3.3336% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 81 19.12 +/- 0.49 0.011% * 2.8917% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 81 17.75 +/- 0.91 0.018% * 1.4946% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 81 16.10 +/- 0.64 0.032% * 0.7422% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 81 16.63 +/- 0.61 0.026% * 0.6597% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 81 22.01 +/- 1.49 0.005% * 2.6693% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 81 24.42 +/- 1.10 0.003% * 3.1535% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 81 24.98 +/- 1.02 0.002% * 2.8917% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 81 25.86 +/- 0.61 0.002% * 3.2676% (0.98 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 81 25.45 +/- 2.12 0.003% * 1.3705% (0.41 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 81 21.27 +/- 0.64 0.006% * 0.5144% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 81 29.14 +/- 0.68 0.001% * 1.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.03 A, kept. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.88, residual support = 214.7: QD1 ILE 89 - HN ILE 89 3.54 +/- 0.08 94.738% * 99.3835% (0.92 5.88 214.78) = 99.980% kept QG2 VAL 83 - HN ILE 89 5.78 +/- 0.18 5.179% * 0.3651% (1.00 0.02 0.02) = 0.020% QD2 LEU 31 - HN ILE 89 11.50 +/- 0.46 0.084% * 0.2514% (0.69 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.34, 7.91, 118.70 ppm): 12 chemical-shift based assignments, quality = 0.38, support = 3.41, residual support = 8.76: QB ALA 88 - HN ILE 89 3.48 +/- 0.13 54.752% * 55.4471% (0.34 4.12 6.99) = 63.815% kept QB ALA 84 - HN ILE 89 3.61 +/- 0.22 44.889% * 38.3434% (0.45 2.17 11.87) = 36.180% kept HB3 LEU 80 - HN ILE 89 8.84 +/- 0.94 0.233% * 0.7735% (0.98 0.02 0.02) = 0.004% HB3 ASP- 44 - HN ILE 89 12.63 +/- 0.27 0.024% * 0.6592% (0.84 0.02 0.02) = 0.000% HG LEU 98 - HN ILE 89 12.18 +/- 1.09 0.033% * 0.4468% (0.57 0.02 0.02) = 0.000% HB3 PRO 93 - HN ILE 89 11.55 +/- 0.22 0.041% * 0.3244% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 14.05 +/- 0.77 0.014% * 0.7735% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HN ILE 89 15.23 +/- 0.42 0.008% * 0.7874% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 17.30 +/- 0.34 0.004% * 0.7285% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ILE 89 19.98 +/- 0.43 0.002% * 0.6319% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 23.83 +/- 0.85 0.001% * 0.5421% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 24.14 +/- 0.61 0.000% * 0.5421% (0.69 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.646, support = 4.0, residual support = 34.8: QB ALA 91 - HN GLN 90 4.49 +/- 0.36 54.503% * 61.1890% (0.84 3.04 32.34) = 67.641% kept HG12 ILE 89 - HN GLN 90 4.66 +/- 0.15 44.384% * 35.9403% (0.25 5.99 39.96) = 32.354% kept QG2 ILE 56 - HN GLN 90 9.30 +/- 0.28 0.699% * 0.1807% (0.38 0.02 0.02) = 0.003% HG2 LYS+ 74 - HN GLN 90 11.59 +/- 1.41 0.255% * 0.4444% (0.92 0.02 0.02) = 0.002% HG3 LYS+ 111 - HN GLN 90 12.93 +/- 1.27 0.106% * 0.0953% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 19.99 +/- 1.25 0.008% * 0.4814% (1.00 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 19.61 +/- 1.11 0.009% * 0.4317% (0.90 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 19.64 +/- 0.54 0.008% * 0.4021% (0.84 0.02 0.02) = 0.000% QB ALA 34 - HN GLN 90 16.54 +/- 0.78 0.023% * 0.1072% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 22.70 +/- 0.69 0.003% * 0.4554% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 27.17 +/- 1.33 0.001% * 0.2726% (0.57 0.02 0.02) = 0.000% Distance limit 4.82 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 +/- 0.17 99.552% * 98.2048% (0.73 5.59 89.78) = 99.998% kept HB3 GLU- 79 - HN GLN 90 10.54 +/- 1.41 0.427% * 0.4744% (0.98 0.02 0.02) = 0.002% HB3 GLU- 29 - HN GLN 90 20.38 +/- 1.41 0.007% * 0.4340% (0.90 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 20.23 +/- 1.22 0.007% * 0.2546% (0.53 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 23.86 +/- 0.92 0.003% * 0.4829% (1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 90 23.28 +/- 0.48 0.003% * 0.0747% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 90 26.38 +/- 0.84 0.001% * 0.0747% (0.15 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1239 (0.77, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.98, residual support = 32.8: QD2 LEU 73 - HN PHE 72 3.61 +/- 0.69 82.249% * 98.4086% (0.87 4.98 32.80) = 99.960% kept QG2 VAL 18 - HN PHE 72 5.33 +/- 0.57 14.220% * 0.1554% (0.34 0.02 3.11) = 0.027% QG1 VAL 43 - HN PHE 72 6.88 +/- 0.66 2.113% * 0.2580% (0.57 0.02 0.02) = 0.007% QG1 VAL 41 - HN PHE 72 7.58 +/- 0.36 1.140% * 0.3482% (0.76 0.02 0.02) = 0.005% HG LEU 31 - HN PHE 72 10.55 +/- 1.18 0.183% * 0.4398% (0.97 0.02 0.02) = 0.001% QG2 THR 46 - HN PHE 72 12.08 +/- 0.51 0.075% * 0.1136% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HN PHE 72 15.28 +/- 0.26 0.019% * 0.2764% (0.61 0.02 0.02) = 0.000% Distance limit 4.55 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 = 2.61, residual support = 41.2: QB ALA 64 - HN PHE 72 4.48 +/- 0.31 99.957% * 99.8661% (1.00 2.61 41.16) = 100.000% kept QB ALA 47 - HN PHE 72 16.48 +/- 0.25 0.043% * 0.1339% (0.18 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.04 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 2.61, residual support = 8.15: HB ILE 19 - HN LYS+ 74 4.57 +/- 0.10 97.318% * 95.9635% (0.71 2.61 8.15) = 99.987% kept HB2 GLN 17 - HN LYS+ 74 8.81 +/- 0.44 2.016% * 0.4465% (0.43 0.02 0.02) = 0.010% QB GLU- 15 - HN LYS+ 74 11.89 +/- 0.46 0.321% * 0.4465% (0.43 0.02 0.02) = 0.002% HB3 GLU- 25 - HN LYS+ 74 13.31 +/- 0.42 0.162% * 0.5894% (0.57 0.02 0.02) = 0.001% HG2 PRO 68 - HN LYS+ 74 17.08 +/- 0.50 0.037% * 0.7215% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HN LYS+ 74 17.97 +/- 0.51 0.027% * 0.7345% (0.71 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 74 16.14 +/- 1.34 0.057% * 0.1835% (0.18 0.02 0.02) = 0.000% HG3 PRO 58 - HN LYS+ 74 17.91 +/- 0.47 0.027% * 0.2763% (0.27 0.02 0.02) = 0.000% HB2 LEU 115 - HN LYS+ 74 18.13 +/- 0.66 0.026% * 0.2511% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 21.32 +/- 0.39 0.010% * 0.3873% (0.37 0.02 0.02) = 0.000% Distance limit 4.59 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 = 5.65, residual support = 45.4: QD1 LEU 73 - HN LYS+ 74 4.53 +/- 0.15 92.785% * 97.2368% (0.37 5.66 45.43) = 99.961% kept QD2 LEU 80 - HN LYS+ 74 7.74 +/- 0.68 4.336% * 0.5862% (0.64 0.02 0.02) = 0.028% QG1 VAL 83 - HN LYS+ 74 10.05 +/- 0.60 0.873% * 0.4995% (0.54 0.02 0.02) = 0.005% QD1 LEU 63 - HN LYS+ 74 9.74 +/- 0.46 1.010% * 0.3439% (0.37 0.02 0.02) = 0.004% QG2 ILE 89 - HN LYS+ 74 10.00 +/- 0.46 0.867% * 0.1145% (0.12 0.02 0.02) = 0.001% QD1 LEU 104 - HN LYS+ 74 15.59 +/- 0.74 0.060% * 0.6522% (0.71 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 74 15.18 +/- 0.48 0.069% * 0.5670% (0.61 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.04 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 4.76, residual support = 29.1: QG2 THR 77 - HN ASP- 78 4.11 +/- 0.07 83.790% * 92.2455% (0.34 4.76 29.11) = 99.929% kept HB3 LEU 80 - HN ASP- 78 6.90 +/- 0.54 4.143% * 0.7804% (0.69 0.02 1.93) = 0.042% QB ALA 84 - HN ASP- 78 5.78 +/- 0.40 11.794% * 0.1753% (0.15 0.02 0.02) = 0.027% QB ALA 88 - HN ASP- 78 12.08 +/- 0.51 0.134% * 0.8250% (0.73 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ASP- 78 12.87 +/- 0.59 0.094% * 0.5094% (0.45 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN ASP- 78 18.65 +/- 0.62 0.010% * 1.0189% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 78 18.71 +/- 0.51 0.010% * 0.9490% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HN ASP- 78 18.02 +/- 0.48 0.012% * 0.6432% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN ASP- 78 18.66 +/- 1.16 0.010% * 0.2529% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 78 25.55 +/- 0.41 0.001% * 1.1361% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 28.73 +/- 0.48 0.001% * 1.1136% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 78 27.36 +/- 0.52 0.001% * 0.3507% (0.31 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1244 (0.36, 8.52, 119.25 ppm): 3 chemical-shift based assignments, quality = 0.914, support = 0.0198, residual support = 0.0198: QB ALA 47 - HN ASP- 78 6.05 +/- 0.73 99.089% * 32.6601% (0.92 0.02 0.02) = 99.039% kept QG1 VAL 42 - HN ASP- 78 13.81 +/- 0.31 0.816% * 34.6797% (0.98 0.02 0.02) = 0.866% HG2 LYS+ 112 - HN ASP- 78 19.76 +/- 0.65 0.095% * 32.6601% (0.92 0.02 0.02) = 0.095% Distance limit 4.55 A violated in 17 structures by 1.50 A, eliminated. Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.589, support = 4.42, residual support = 24.9: HB THR 77 - HN ASP- 78 4.00 +/- 0.12 78.421% * 38.2824% (0.45 4.76 29.11) = 70.305% kept HA GLU- 79 - HN ASP- 78 4.99 +/- 0.07 21.129% * 60.0080% (0.92 3.62 14.81) = 29.693% kept HA1 GLY 51 - HN ASP- 78 12.52 +/- 0.54 0.088% * 0.3579% (1.00 0.02 0.02) = 0.001% HA SER 85 - HN ASP- 78 10.98 +/- 0.52 0.191% * 0.1608% (0.45 0.02 0.02) = 0.001% HA ASP- 44 - HN ASP- 78 11.76 +/- 0.23 0.124% * 0.1346% (0.38 0.02 0.02) = 0.000% HA ALA 57 - HN ASP- 78 14.21 +/- 0.43 0.040% * 0.3217% (0.90 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 78 20.91 +/- 0.34 0.004% * 0.2031% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 25.84 +/- 0.30 0.001% * 0.3462% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN ASP- 78 26.00 +/- 0.41 0.001% * 0.0628% (0.18 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 78 33.04 +/- 2.21 0.000% * 0.1224% (0.34 0.02 0.02) = 0.000% Distance limit 4.33 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 = 35.7: O HA ASP- 78 - HN ASP- 78 2.83 +/- 0.02 99.699% * 99.1970% (1.00 4.57 35.66) = 99.999% kept HA LEU 80 - HN ASP- 78 7.87 +/- 0.57 0.254% * 0.2113% (0.49 0.02 1.93) = 0.001% HA THR 23 - HN ASP- 78 10.60 +/- 0.58 0.038% * 0.3766% (0.87 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 78 13.27 +/- 0.55 0.010% * 0.1481% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 78 22.03 +/- 0.32 0.000% * 0.0670% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 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 = 7.95, residual support = 227.9: O HA ILE 119 - HN ILE 119 2.78 +/- 0.01 76.877% * 58.7785% (1.00 8.26 257.16) = 86.537% kept O HA THR 118 - HN ILE 119 3.57 +/- 0.02 17.309% * 40.6109% (0.97 5.92 39.67) = 13.462% kept HA VAL 75 - HN CYS 21 4.33 +/- 0.26 5.789% * 0.0079% (0.06 0.02 2.50) = 0.001% HA2 GLY 109 - HN ILE 119 13.24 +/- 0.22 0.007% * 0.1033% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HN CYS 21 11.76 +/- 0.48 0.014% * 0.0403% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 20.19 +/- 0.41 0.001% * 0.1276% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 18.50 +/- 0.57 0.001% * 0.0446% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 22.83 +/- 0.24 0.000% * 0.1410% (0.99 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 19.79 +/- 0.36 0.001% * 0.0450% (0.32 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 19.42 +/- 0.46 0.001% * 0.0326% (0.23 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 21.37 +/- 0.34 0.000% * 0.0434% (0.30 0.02 0.02) = 0.000% HA VAL 75 - HN ILE 119 20.08 +/- 0.39 0.001% * 0.0249% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 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 = 5.22, residual support = 30.7: HB2 CYS 53 - HN ARG+ 54 3.29 +/- 0.11 89.880% * 98.0359% (0.72 5.22 30.67) = 99.976% kept HD2 PRO 58 - HN ARG+ 54 5.96 +/- 0.10 2.585% * 0.4538% (0.87 0.02 0.02) = 0.013% HD3 PRO 52 - HN ARG+ 54 5.15 +/- 0.18 6.344% * 0.1367% (0.26 0.02 0.02) = 0.010% HD2 PRO 58 - HN ASP- 62 6.87 +/- 0.09 1.102% * 0.0849% (0.16 0.02 0.02) = 0.001% HB2 CYS 53 - HN ASP- 62 10.72 +/- 0.33 0.078% * 0.0703% (0.14 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 22.60 +/- 0.53 0.001% * 0.4264% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 62 16.15 +/- 0.43 0.007% * 0.0256% (0.05 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 22.61 +/- 0.38 0.001% * 0.0768% (0.15 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 29.89 +/- 0.31 0.000% * 0.4106% (0.79 0.02 0.02) = 0.000% HA GLN 30 - HN ARG+ 54 25.92 +/- 0.68 0.000% * 0.1677% (0.32 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 23.46 +/- 0.67 0.001% * 0.0798% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 62 20.50 +/- 0.57 0.002% * 0.0314% (0.06 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.906, support = 0.0193, residual support = 0.0193: QG2 VAL 18 - HN ALA 61 5.89 +/- 0.55 87.210% * 17.9827% (0.95 0.02 0.02) = 89.730% kept QG2 THR 46 - HN ALA 61 9.24 +/- 0.56 7.015% * 16.4898% (0.87 0.02 0.02) = 6.619% kept QG1 VAL 43 - HN ALA 61 11.35 +/- 0.33 1.942% * 18.9678% (1.00 0.02 0.02) = 2.108% QD2 LEU 73 - HN ALA 61 10.78 +/- 0.74 2.597% * 4.7402% (0.25 0.02 0.02) = 0.704% QG1 VAL 41 - HN ALA 61 14.69 +/- 0.27 0.406% * 17.5485% (0.92 0.02 0.02) = 0.407% QD1 ILE 19 - HN ALA 61 13.68 +/- 0.47 0.569% * 10.0016% (0.53 0.02 0.02) = 0.326% QD2 LEU 104 - HN ALA 61 16.93 +/- 0.45 0.175% * 7.1347% (0.38 0.02 0.02) = 0.072% HG LEU 31 - HN ALA 61 18.91 +/- 1.14 0.086% * 7.1347% (0.38 0.02 0.02) = 0.035% Distance limit 4.64 A violated in 18 structures by 1.17 A, eliminated. Peak unassigned. Peak 1251 (2.15, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.39, residual support = 45.3: QB GLU- 36 - HN ASN 35 4.45 +/- 0.13 95.177% * 98.1790% (0.92 4.39 45.29) = 99.989% kept HB2 LYS+ 38 - HN ASN 35 7.77 +/- 0.24 3.400% * 0.1347% (0.28 0.02 0.02) = 0.005% HB3 GLU- 29 - HN ASN 35 9.77 +/- 0.34 0.891% * 0.4801% (0.99 0.02 0.02) = 0.005% HG3 GLU- 29 - HN ASN 35 10.70 +/- 0.37 0.516% * 0.3517% (0.73 0.02 0.02) = 0.002% HB3 GLU- 79 - HN ASN 35 19.92 +/- 0.58 0.012% * 0.4202% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 24.58 +/- 0.78 0.003% * 0.4344% (0.90 0.02 0.02) = 0.000% Distance limit 4.82 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 = 46.6: O QB MET 11 - HN MET 11 2.77 +/- 0.46 99.908% * 95.9228% (0.69 3.00 46.58) = 100.000% kept QG GLU- 14 - HN MET 11 11.01 +/- 1.56 0.057% * 0.1436% (0.15 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 11 11.91 +/- 1.96 0.032% * 0.2321% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 11 19.34 +/- 3.48 0.002% * 0.8075% (0.87 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 31.09 +/- 2.09 0.000% * 0.6760% (0.73 0.02 0.02) = 0.000% HG3 GLU- 25 - HN MET 11 26.83 +/- 2.92 0.000% * 0.1842% (0.20 0.02 0.02) = 0.000% HB2 ASP- 44 - HN MET 11 27.80 +/- 2.42 0.000% * 0.1630% (0.18 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 36.73 +/- 2.19 0.000% * 0.7455% (0.80 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 40.20 +/- 2.73 0.000% * 0.8075% (0.87 0.02 0.02) = 0.000% HG2 PRO 52 - HN MET 11 39.70 +/- 2.11 0.000% * 0.3176% (0.34 0.02 0.02) = 0.000% Distance limit 4.15 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 = 46.6: HG2 MET 11 - HN MET 11 3.70 +/- 0.72 99.635% * 97.3781% (0.92 3.31 46.58) = 99.998% kept HB2 GLU- 14 - HN MET 11 11.30 +/- 1.97 0.340% * 0.6025% (0.95 0.02 0.02) = 0.002% HB2 PRO 68 - HN MET 11 19.27 +/- 3.17 0.014% * 0.3100% (0.49 0.02 0.02) = 0.000% QB GLN 32 - HN MET 11 19.21 +/- 2.54 0.010% * 0.1771% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HN MET 11 34.46 +/- 1.82 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN MET 11 29.97 +/- 2.85 0.001% * 0.1418% (0.22 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 38.35 +/- 1.93 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HN MET 11 34.71 +/- 2.00 0.000% * 0.1418% (0.22 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1254 (1.91, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 46.6: HG3 MET 11 - HN MET 11 3.03 +/- 0.52 99.878% * 98.0255% (0.92 3.31 46.58) = 99.999% kept HB3 GLU- 14 - HN MET 11 11.30 +/- 2.23 0.117% * 0.4900% (0.76 0.02 0.02) = 0.001% HB3 GLN 30 - HN MET 11 21.32 +/- 2.71 0.002% * 0.2187% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 11 23.13 +/- 3.98 0.001% * 0.1269% (0.20 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 11 24.05 +/- 3.23 0.001% * 0.0989% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 11 32.87 +/- 1.81 0.000% * 0.4404% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 31.33 +/- 2.64 0.000% * 0.2875% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 40.06 +/- 2.32 0.000% * 0.3121% (0.49 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.55, 8.48, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.92, support = 0.0188, residual support = 0.0188: HG2 LYS+ 33 - HN MET 11 17.73 +/- 2.54 82.793% * 22.9200% (1.00 0.02 0.02) = 89.876% kept HD3 LYS+ 74 - HN MET 11 27.21 +/- 1.81 7.064% * 12.0587% (0.53 0.02 0.02) = 4.035% kept QG LYS+ 81 - HN MET 11 31.88 +/- 2.01 2.683% * 19.1444% (0.84 0.02 0.02) = 2.432% HG LEU 104 - HN MET 11 30.20 +/- 3.46 3.612% * 8.6021% (0.38 0.02 0.02) = 1.471% HG2 LYS+ 106 - HN MET 11 35.85 +/- 3.11 1.284% * 17.5161% (0.76 0.02 0.02) = 1.065% HB3 LYS+ 121 - HN MET 11 33.42 +/- 2.76 1.935% * 8.6021% (0.38 0.02 0.02) = 0.788% HB3 LYS+ 111 - HN MET 11 40.37 +/- 2.33 0.629% * 11.1564% (0.49 0.02 0.02) = 0.333% Distance limit 4.37 A violated in 20 structures by 13.09 A, eliminated. Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 3.6, residual support = 12.4: HG2 MET 11 - HN ALA 12 3.91 +/- 0.23 92.733% * 97.8477% (0.72 3.60 12.45) = 99.957% kept HB2 GLU- 14 - HN ALA 12 8.06 +/- 1.93 7.245% * 0.5426% (0.72 0.02 0.02) = 0.043% HB2 PRO 68 - HN ALA 12 17.13 +/- 2.61 0.021% * 0.1512% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN ALA 12 31.46 +/- 1.46 0.000% * 0.5330% (0.71 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 35.13 +/- 1.71 0.000% * 0.5330% (0.71 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 12 31.55 +/- 1.90 0.000% * 0.2236% (0.30 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 12 34.87 +/- 1.53 0.000% * 0.0952% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 12 37.69 +/- 2.02 0.000% * 0.0736% (0.10 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1257 (1.39, 8.37, 125.10 ppm): 13 chemical-shift based assignments, quality = 0.681, support = 2.3, residual support = 12.3: O QB ALA 12 - HN ALA 12 2.74 +/- 0.20 99.993% * 93.3858% (0.68 2.30 12.30) = 100.000% kept HG3 LYS+ 33 - HN ALA 12 15.99 +/- 2.54 0.004% * 0.8118% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 20.66 +/- 2.47 0.001% * 0.7168% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 12 20.47 +/- 1.55 0.001% * 0.7696% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 22.39 +/- 1.91 0.000% * 0.7696% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 21.50 +/- 1.96 0.001% * 0.3847% (0.32 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 23.72 +/- 2.42 0.000% * 0.6232% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 32.44 +/- 3.29 0.000% * 0.6872% (0.58 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 12 27.91 +/- 2.55 0.000% * 0.2386% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 32.61 +/- 2.61 0.000% * 0.5205% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 12 33.14 +/- 2.77 0.000% * 0.3528% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 38.51 +/- 1.52 0.000% * 0.6232% (0.52 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 12 31.88 +/- 1.89 0.000% * 0.1161% (0.10 0.02 0.02) = 0.000% Distance limit 3.46 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 = 5.14: QB ALA 12 - HN SER 13 2.69 +/- 0.57 99.983% * 91.5358% (0.95 1.76 5.14) = 100.000% kept HG3 LYS+ 33 - HN SER 13 14.86 +/- 2.62 0.008% * 1.0389% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 13 17.48 +/- 1.42 0.003% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 13 18.18 +/- 2.03 0.002% * 0.9173% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 19.85 +/- 2.01 0.001% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 18.69 +/- 1.28 0.001% * 0.4924% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 22.02 +/- 2.44 0.001% * 0.7975% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 30.95 +/- 3.14 0.000% * 0.8794% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 30.28 +/- 2.76 0.000% * 0.6661% (0.61 0.02 0.02) = 0.000% HB2 LEU 80 - HN SER 13 25.67 +/- 2.29 0.000% * 0.3053% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN SER 13 30.88 +/- 2.68 0.000% * 0.4515% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 35.54 +/- 1.44 0.000% * 0.7975% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 13 28.90 +/- 1.58 0.000% * 0.1486% (0.14 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1259 (3.88, 8.32, 122.30 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 2.47, residual support = 6.65: QB SER 13 - HN GLU- 14 3.30 +/- 0.56 99.868% * 95.5731% (0.45 2.47 6.65) = 99.999% kept HB3 SER 37 - HN GLU- 14 14.37 +/- 2.44 0.077% * 1.0004% (0.58 0.02 0.02) = 0.001% HB THR 39 - HN GLU- 14 14.34 +/- 2.31 0.054% * 0.8227% (0.48 0.02 0.02) = 0.000% HB THR 118 - HN GLU- 14 27.26 +/- 1.40 0.000% * 1.1950% (0.70 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 28.84 +/- 1.63 0.000% * 1.0004% (0.58 0.02 0.02) = 0.000% HB3 SER 82 - HN GLU- 14 27.72 +/- 1.90 0.000% * 0.4085% (0.24 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 1260 (2.26, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.519, support = 3.68, residual support = 40.4: QG GLU- 14 - HN GLU- 14 3.98 +/- 0.28 66.319% * 72.3846% (0.53 3.97 46.05) = 87.338% kept QG GLU- 15 - HN GLU- 14 4.84 +/- 0.71 27.685% * 25.1181% (0.42 1.73 1.26) = 12.651% kept QB MET 11 - HN GLU- 14 7.72 +/- 1.48 5.873% * 0.0945% (0.14 0.02 0.02) = 0.010% HB3 PHE 72 - HN GLU- 14 13.53 +/- 1.69 0.079% * 0.3989% (0.58 0.02 0.02) = 0.001% HB2 GLU- 29 - HN GLU- 14 15.84 +/- 2.45 0.034% * 0.3468% (0.51 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 18.93 +/- 1.60 0.007% * 0.3468% (0.51 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 14 26.12 +/- 1.94 0.001% * 0.4733% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 26.71 +/- 2.21 0.001% * 0.4283% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 14 26.32 +/- 1.82 0.001% * 0.1191% (0.17 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 32.07 +/- 1.63 0.000% * 0.2896% (0.42 0.02 0.02) = 0.000% Distance limit 4.07 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 = 3.82, residual support = 46.0: O HB2 GLU- 14 - HN GLU- 14 3.10 +/- 0.56 97.925% * 97.9647% (0.70 3.82 46.05) = 99.989% kept HG2 MET 11 - HN GLU- 14 9.01 +/- 1.87 2.015% * 0.5140% (0.70 0.02 0.02) = 0.011% HB2 PRO 68 - HN GLU- 14 13.17 +/- 2.42 0.058% * 0.1429% (0.19 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 14 25.88 +/- 1.03 0.000% * 0.5038% (0.68 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 29.30 +/- 1.05 0.000% * 0.5038% (0.68 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLU- 14 25.69 +/- 1.23 0.000% * 0.2113% (0.29 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 14 29.18 +/- 0.98 0.000% * 0.0900% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 14 32.10 +/- 1.57 0.000% * 0.0696% (0.09 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1262 (1.93, 8.32, 122.30 ppm): 5 chemical-shift based assignments, quality = 0.625, support = 3.87, residual support = 46.0: O HB3 GLU- 14 - HN GLU- 14 3.05 +/- 0.27 97.401% * 98.4632% (0.62 3.87 46.05) = 99.989% kept HG3 MET 11 - HN GLU- 14 9.11 +/- 1.77 2.594% * 0.4117% (0.51 0.02 0.02) = 0.011% HB2 LEU 40 - HN GLU- 14 17.89 +/- 2.08 0.004% * 0.4333% (0.53 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 23.21 +/- 1.83 0.001% * 0.5657% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN GLU- 14 29.31 +/- 0.89 0.000% * 0.1262% (0.16 0.02 0.02) = 0.000% Distance limit 3.60 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 2.52 +/- 0.51 99.916% * 98.8409% (1.00 5.63 83.88) = 100.000% kept HB VAL 70 - HN GLN 17 9.18 +/- 0.89 0.076% * 0.3449% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HN GLN 17 16.20 +/- 0.46 0.003% * 0.2276% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 20.07 +/- 0.64 0.001% * 0.3488% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 17 18.37 +/- 1.06 0.001% * 0.0978% (0.28 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLN 17 17.76 +/- 1.03 0.002% * 0.0616% (0.18 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLN 17 19.18 +/- 1.33 0.001% * 0.0783% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1264 (2.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.65, residual support = 67.1: O HB2 GLN 17 - HN GLN 17 3.89 +/- 0.03 58.699% * 70.5816% (0.92 5.29 83.88) = 79.776% kept QB GLU- 15 - HN GLN 17 4.20 +/- 0.20 37.536% * 27.9604% (0.92 2.10 0.77) = 20.209% kept HB ILE 19 - HN GLN 17 6.97 +/- 0.44 1.974% * 0.2313% (0.80 0.02 0.02) = 0.009% HB3 PRO 68 - HN GLN 17 8.38 +/- 2.35 1.402% * 0.1635% (0.57 0.02 0.02) = 0.004% HG2 PRO 68 - HN GLN 17 10.07 +/- 1.62 0.283% * 0.2097% (0.73 0.02 0.02) = 0.001% HG3 GLN 30 - HN GLN 17 11.54 +/- 0.92 0.101% * 0.0643% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 20.10 +/- 0.83 0.003% * 0.2882% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 21.54 +/- 0.62 0.002% * 0.2505% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 25.71 +/- 0.53 0.001% * 0.2505% (0.87 0.02 0.02) = 0.000% Distance limit 3.97 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 3.24 +/- 0.27 99.104% * 98.6160% (0.98 5.29 83.88) = 99.998% kept HB2 LEU 71 - HN GLN 17 8.60 +/- 0.83 0.399% * 0.2904% (0.76 0.02 0.02) = 0.001% QB LYS+ 65 - HN GLN 17 8.68 +/- 0.76 0.402% * 0.2760% (0.73 0.02 0.02) = 0.001% QB LYS+ 66 - HN GLN 17 10.99 +/- 0.46 0.077% * 0.0666% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 17 15.03 +/- 0.46 0.011% * 0.1057% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 17 18.70 +/- 0.94 0.003% * 0.1426% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 21.08 +/- 0.80 0.001% * 0.2305% (0.61 0.02 0.02) = 0.000% HG2 PRO 93 - HN GLN 17 21.20 +/- 0.52 0.001% * 0.1426% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 17 22.90 +/- 0.43 0.001% * 0.1296% (0.34 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1266 (2.01, 8.66, 110.73 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 2.59, residual support = 7.66: QB GLU- 15 - HN GLY 16 2.44 +/- 0.41 98.505% * 95.2774% (0.98 2.59 7.66) = 99.990% kept HB2 GLN 17 - HN GLY 16 6.19 +/- 0.07 0.594% * 0.7354% (0.98 0.02 18.46) = 0.005% HB3 PRO 68 - HN GLY 16 7.35 +/- 2.34 0.664% * 0.5889% (0.78 0.02 0.02) = 0.004% HB ILE 19 - HN GLY 16 8.16 +/- 0.50 0.115% * 0.4164% (0.55 0.02 0.02) = 0.001% HG2 PRO 68 - HN GLY 16 9.17 +/- 1.65 0.095% * 0.3580% (0.47 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLY 16 12.15 +/- 0.95 0.009% * 0.3023% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLY 16 11.97 +/- 1.41 0.016% * 0.1288% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 20.88 +/- 1.03 0.000% * 0.6957% (0.92 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 22.42 +/- 0.77 0.000% * 0.4757% (0.63 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLY 16 20.27 +/- 1.51 0.001% * 0.1637% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 26.92 +/- 0.73 0.000% * 0.7289% (0.97 0.02 0.02) = 0.000% HB ILE 119 - HN GLY 16 20.23 +/- 0.78 0.000% * 0.1288% (0.17 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1267 (2.19, 8.27, 122.56 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 5.81, residual support = 51.2: QG GLN 17 - HN VAL 18 3.54 +/- 0.16 99.714% * 98.7514% (0.70 5.81 51.22) = 99.999% kept HB VAL 70 - HN VAL 18 9.74 +/- 0.58 0.245% * 0.3028% (0.62 0.02 0.02) = 0.001% HB2 MET 96 - HN VAL 18 14.06 +/- 0.66 0.028% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 19.36 +/- 0.43 0.004% * 0.3909% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 18 20.22 +/- 0.51 0.003% * 0.3215% (0.66 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 18 18.32 +/- 0.95 0.006% * 0.1167% (0.24 0.02 0.02) = 0.000% Distance limit 4.39 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 = 78.7: O HB VAL 18 - HN VAL 18 2.64 +/- 0.26 99.387% * 97.8725% (0.70 4.99 78.71) = 99.999% kept HB ILE 19 - HN VAL 18 6.49 +/- 0.14 0.492% * 0.1202% (0.21 0.02 22.64) = 0.001% HB2 LEU 67 - HN VAL 18 8.83 +/- 0.69 0.097% * 0.5109% (0.91 0.02 0.02) = 0.001% HG2 PRO 68 - HN VAL 18 11.70 +/- 1.27 0.018% * 0.1502% (0.27 0.02 0.02) = 0.000% HG3 PRO 58 - HN VAL 18 15.35 +/- 0.57 0.003% * 0.4986% (0.89 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 18.10 +/- 0.68 0.001% * 0.5109% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 18.37 +/- 0.58 0.001% * 0.2421% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HN VAL 18 18.98 +/- 0.57 0.001% * 0.0946% (0.17 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.81, 8.27, 122.56 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 5.47, residual support = 51.2: HB3 GLN 17 - HN VAL 18 3.69 +/- 0.03 97.915% * 93.7827% (0.33 5.47 51.22) = 99.980% kept QB LYS+ 65 - HN VAL 18 7.60 +/- 0.61 1.521% * 0.9011% (0.87 0.02 0.02) = 0.015% HB2 LEU 71 - HN VAL 18 9.82 +/- 0.38 0.285% * 0.8715% (0.84 0.02 0.02) = 0.003% QB LYS+ 66 - HN VAL 18 10.38 +/- 0.34 0.204% * 0.8392% (0.81 0.02 0.02) = 0.002% HB VAL 41 - HN VAL 18 13.57 +/- 1.19 0.046% * 0.6500% (0.62 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 18 17.23 +/- 0.62 0.010% * 0.9958% (0.96 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 18 20.81 +/- 0.75 0.003% * 0.9696% (0.93 0.02 0.02) = 0.000% HG12 ILE 103 - HN VAL 18 19.29 +/- 0.82 0.005% * 0.4890% (0.47 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 18 18.52 +/- 1.05 0.007% * 0.2505% (0.24 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 18 20.33 +/- 0.58 0.004% * 0.2505% (0.24 0.02 0.02) = 0.000% Distance limit 4.03 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 = 5.27, residual support = 78.7: QG2 VAL 18 - HN VAL 18 2.07 +/- 0.48 99.613% * 98.2995% (0.91 5.27 78.71) = 99.999% kept QD1 ILE 19 - HN VAL 18 7.16 +/- 0.24 0.179% * 0.2074% (0.51 0.02 22.64) = 0.000% QD2 LEU 73 - HN VAL 18 6.82 +/- 0.58 0.169% * 0.0983% (0.24 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 10.10 +/- 0.88 0.017% * 0.3933% (0.96 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 18 10.29 +/- 0.76 0.013% * 0.3419% (0.84 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 12.38 +/- 0.45 0.006% * 0.3638% (0.89 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 18 15.07 +/- 0.95 0.002% * 0.1479% (0.36 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 18 17.48 +/- 0.72 0.001% * 0.1479% (0.36 0.02 0.02) = 0.000% Distance limit 3.43 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 = 7.96: QB ALA 64 - HN VAL 18 3.63 +/- 0.20 99.965% * 99.8615% (0.84 2.25 7.96) = 100.000% kept QD1 LEU 115 - HN VAL 18 13.80 +/- 0.64 0.035% * 0.1385% (0.13 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1272 (7.24, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.441, support = 3.69, residual support = 15.3: HN PHE 59 - HN PHE 60 2.82 +/- 0.06 87.963% * 94.0096% (0.44 3.69 15.26) = 99.968% kept QE PHE 59 - HN THR 118 4.28 +/- 0.46 8.450% * 0.1846% (0.16 0.02 6.17) = 0.019% QE PHE 59 - HN PHE 60 5.30 +/- 0.61 2.900% * 0.3267% (0.28 0.02 15.26) = 0.011% HN HIS 122 - HN THR 118 6.72 +/- 0.11 0.490% * 0.2437% (0.21 0.02 2.42) = 0.001% HN PHE 59 - HN THR 118 9.90 +/- 0.22 0.048% * 0.2879% (0.25 0.02 6.17) = 0.000% HN LYS+ 66 - HN PHE 60 8.62 +/- 0.16 0.110% * 0.0943% (0.08 0.02 0.02) = 0.000% HN HIS 122 - HN PHE 60 11.49 +/- 0.27 0.020% * 0.4313% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HN GLU- 15 14.14 +/- 0.67 0.006% * 0.2021% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 18.54 +/- 0.88 0.001% * 0.7000% (0.61 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 20.73 +/- 0.69 0.001% * 1.0918% (0.95 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 17.62 +/- 0.49 0.002% * 0.3911% (0.34 0.02 0.02) = 0.000% HN LYS+ 66 - HN THR 118 13.36 +/- 0.49 0.008% * 0.0533% (0.05 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 22.21 +/- 0.96 0.000% * 0.9242% (0.80 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 22.22 +/- 1.59 0.000% * 0.8381% (0.73 0.02 0.02) = 0.000% HH2 TRP 87 - HN THR 118 17.50 +/- 0.44 0.002% * 0.2210% (0.19 0.02 0.02) = 0.000% Distance limit 3.25 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 = 4.74, residual support = 40.8: HN ALA 61 - HN PHE 60 2.85 +/- 0.07 99.960% * 94.4882% (0.47 4.74 40.84) = 100.000% kept HN ALA 61 - HN THR 118 12.74 +/- 0.19 0.013% * 0.2254% (0.26 0.02 0.02) = 0.000% HN ALA 61 - HN GLU- 15 16.53 +/- 0.70 0.003% * 0.8548% (1.00 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 17.45 +/- 1.34 0.002% * 0.6533% (0.76 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 15.75 +/- 0.58 0.004% * 0.3954% (0.46 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 16.25 +/- 0.33 0.003% * 0.3461% (0.40 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 15 15.93 +/- 1.72 0.005% * 0.1692% (0.20 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 118 15.94 +/- 0.47 0.003% * 0.1956% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HN THR 118 17.83 +/- 0.95 0.002% * 0.2235% (0.26 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 20.22 +/- 0.39 0.001% * 0.3049% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 24.19 +/- 1.30 0.000% * 0.7415% (0.87 0.02 0.02) = 0.000% HD1 TRP 87 - HN PHE 60 17.89 +/- 0.51 0.002% * 0.0699% (0.08 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 28.15 +/- 0.94 0.000% * 0.8473% (0.99 0.02 0.02) = 0.000% HN THR 39 - HN PHE 60 20.71 +/- 0.41 0.001% * 0.0790% (0.09 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLU- 15 23.48 +/- 1.29 0.000% * 0.1497% (0.18 0.02 0.02) = 0.000% HN TRP 27 - HN THR 118 25.40 +/- 0.28 0.000% * 0.1723% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 118 19.94 +/- 0.56 0.001% * 0.0395% (0.05 0.02 0.02) = 0.000% HN THR 39 - HN THR 118 21.67 +/- 0.39 0.001% * 0.0446% (0.05 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1274 (2.97, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.467, support = 4.63, residual support = 70.0: O HB3 PHE 60 - HN PHE 60 2.76 +/- 0.19 99.853% * 95.5097% (0.47 4.63 70.02) = 100.000% kept QE LYS+ 106 - HN THR 118 10.30 +/- 0.86 0.048% * 0.2203% (0.25 0.02 2.27) = 0.000% HB2 PHE 97 - HN THR 118 9.82 +/- 0.34 0.053% * 0.1225% (0.14 0.02 0.02) = 0.000% HB3 PHE 60 - HN THR 118 11.53 +/- 0.25 0.020% * 0.2329% (0.26 0.02 0.02) = 0.000% HB2 PHE 97 - HN PHE 60 12.70 +/- 0.24 0.011% * 0.2168% (0.25 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 14.39 +/- 0.98 0.006% * 0.3899% (0.44 0.02 0.02) = 0.000% HB3 PHE 60 - HN GLU- 15 17.67 +/- 0.79 0.002% * 0.8831% (1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 17.34 +/- 1.28 0.002% * 0.4298% (0.49 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 17.68 +/- 0.43 0.002% * 0.2006% (0.23 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 15 19.01 +/- 1.74 0.001% * 0.2202% (0.25 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 21.52 +/- 1.21 0.001% * 0.4646% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 24.78 +/- 1.71 0.000% * 0.8353% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HN THR 118 22.76 +/- 0.28 0.000% * 0.1134% (0.13 0.02 0.02) = 0.000% HB2 ASN 35 - HN PHE 60 23.26 +/- 0.60 0.000% * 0.1028% (0.12 0.02 0.02) = 0.000% HB2 ASN 35 - HN THR 118 24.46 +/- 0.55 0.000% * 0.0581% (0.07 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1275 (3.15, 8.20, 120.98 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 4.0, residual support = 15.3: HB3 PHE 59 - HN PHE 60 3.44 +/- 0.54 98.827% * 96.9640% (0.39 4.00 15.26) = 99.997% kept HB3 PHE 59 - HN THR 118 7.78 +/- 0.48 1.160% * 0.2740% (0.22 0.02 6.17) = 0.003% HB3 TRP 49 - HN PHE 60 16.84 +/- 0.23 0.009% * 0.4648% (0.37 0.02 0.02) = 0.000% HB3 PHE 59 - HN GLU- 15 21.56 +/- 0.78 0.002% * 1.0388% (0.84 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 28.36 +/- 1.15 0.000% * 0.9958% (0.80 0.02 0.02) = 0.000% HB3 TRP 49 - HN THR 118 23.61 +/- 0.37 0.001% * 0.2626% (0.21 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.04 A, kept. Peak 1276 (3.37, 8.20, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1277 (8.66, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 2.93, residual support = 5.14: T HN SER 117 - HN THR 118 2.51 +/- 0.07 99.987% * 95.6229% (0.17 2.93 5.14) = 100.000% kept T HN SER 117 - HN PHE 60 11.53 +/- 0.24 0.011% * 1.1808% (0.30 0.02 0.02) = 0.000% HN GLY 16 - HN PHE 60 15.96 +/- 0.42 0.002% * 1.3137% (0.34 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 22.08 +/- 0.49 0.000% * 0.7454% (0.19 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 22.34 +/- 0.76 0.000% * 0.7255% (0.19 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 26.10 +/- 0.43 0.000% * 0.4116% (0.11 0.02 0.02) = 0.000% Distance limit 3.26 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 = 4.52, residual support = 36.9: QG2 THR 118 - HN THR 118 3.56 +/- 0.08 98.401% * 99.2045% (0.13 4.52 36.87) = 99.987% kept QG2 THR 118 - HN PHE 60 7.10 +/- 0.21 1.599% * 0.7955% (0.23 0.02 0.02) = 0.013% Distance limit 4.07 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 = 0.131, support = 4.18, residual support = 51.6: O HB THR 118 - HN THR 118 2.09 +/- 0.08 74.724% * 15.1017% (0.05 3.80 36.87) = 48.961% kept O HA PHE 60 - HN PHE 60 2.76 +/- 0.02 14.177% * 77.5702% (0.22 4.64 70.02) = 47.713% kept QB SER 117 - HN THR 118 2.91 +/- 0.16 11.080% * 6.9195% (0.03 3.14 5.14) = 3.326% kept HB THR 118 - HN PHE 60 8.99 +/- 0.24 0.012% * 0.1439% (0.09 0.02 0.02) = 0.000% HA PHE 60 - HN THR 118 10.46 +/- 0.31 0.005% * 0.1848% (0.12 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 12.02 +/- 0.23 0.002% * 0.0798% (0.05 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1280 (3.69, 8.17, 120.70 ppm): 14 chemical-shift based assignments, quality = 0.145, support = 3.8, residual support = 37.0: O HA THR 118 - HN THR 118 2.85 +/- 0.02 85.279% * 35.6401% (0.14 3.71 36.87) = 94.686% kept HA ILE 119 - HN THR 118 5.07 +/- 0.05 2.742% * 61.8484% (0.17 5.48 39.67) = 5.283% kept HD3 PRO 58 - HN PHE 60 3.99 +/- 0.14 11.747% * 0.0798% (0.06 0.02 0.02) = 0.029% HA ILE 119 - HN PHE 60 8.29 +/- 0.20 0.144% * 0.4086% (0.30 0.02 0.02) = 0.002% HA THR 118 - HN PHE 60 11.31 +/- 0.19 0.022% * 0.3482% (0.26 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 12.32 +/- 0.30 0.013% * 0.2043% (0.15 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 11.81 +/- 0.15 0.017% * 0.1128% (0.08 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 60 13.70 +/- 0.40 0.007% * 0.1710% (0.13 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 15.86 +/- 0.19 0.003% * 0.3806% (0.28 0.02 0.02) = 0.000% HD3 PRO 58 - HN THR 118 11.34 +/- 0.28 0.022% * 0.0441% (0.03 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 16.81 +/- 0.38 0.002% * 0.2948% (0.22 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 19.49 +/- 0.44 0.001% * 0.1628% (0.12 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 22.75 +/- 0.31 0.000% * 0.2102% (0.16 0.02 0.02) = 0.000% HA VAL 75 - HN THR 118 20.36 +/- 0.38 0.001% * 0.0944% (0.07 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.912, support = 0.0196, residual support = 14.1: O HA PHE 59 - HN PHE 60 3.63 +/- 0.01 64.997% * 16.0661% (0.99 0.02 15.26) = 91.148% kept HA ILE 56 - HN PHE 60 4.09 +/- 0.17 32.447% * 2.4844% (0.15 0.02 2.15) = 7.036% kept HA ASP- 113 - HN THR 118 6.53 +/- 0.28 1.989% * 7.8708% (0.48 0.02 0.02) = 1.366% HA PHE 59 - HN THR 118 8.74 +/- 0.22 0.336% * 12.9479% (0.80 0.02 6.17) = 0.380% HA ILE 56 - HN THR 118 9.81 +/- 0.19 0.167% * 2.0022% (0.12 0.02 0.02) = 0.029% HA ASP- 113 - HN PHE 60 12.97 +/- 0.32 0.031% * 9.7663% (0.60 0.02 0.02) = 0.027% HA TRP 87 - HN PHE 60 18.24 +/- 0.32 0.004% * 9.7663% (0.60 0.02 0.02) = 0.003% HA TRP 87 - HN THR 118 18.15 +/- 0.58 0.004% * 7.8708% (0.48 0.02 0.02) = 0.003% HA LYS+ 99 - HN THR 118 17.02 +/- 0.33 0.006% * 3.6080% (0.22 0.02 0.02) = 0.002% HA LYS+ 99 - HN PHE 60 18.31 +/- 0.27 0.004% * 4.4769% (0.28 0.02 0.02) = 0.002% HA PHE 59 - HN GLU- 15 19.81 +/- 0.70 0.003% * 6.3895% (0.39 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLU- 15 19.63 +/- 1.52 0.003% * 1.7805% (0.11 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 15 19.10 +/- 1.74 0.004% * 1.1215% (0.07 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 60 22.66 +/- 0.46 0.001% * 2.8199% (0.17 0.02 0.02) = 0.000% HA ASN 35 - HN THR 118 23.10 +/- 0.50 0.001% * 2.2726% (0.14 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 15 26.18 +/- 1.26 0.000% * 3.8841% (0.24 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 15 22.68 +/- 0.69 0.001% * 0.9881% (0.06 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 15 30.88 +/- 0.88 0.000% * 3.8841% (0.24 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 10 structures by 0.29 A, eliminated. Peak unassigned. Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.861, support = 4.4, residual support = 59.7: O HA PHE 60 - HN PHE 60 2.76 +/- 0.02 56.973% * 78.9384% (0.96 4.64 70.02) = 84.017% kept QB SER 117 - HN THR 118 2.91 +/- 0.16 42.742% * 20.0158% (0.36 3.14 5.14) = 15.982% kept HA LYS+ 121 - HN THR 118 6.95 +/- 0.18 0.228% * 0.0498% (0.14 0.02 8.91) = 0.000% HA PHE 60 - HN THR 118 10.46 +/- 0.31 0.020% * 0.2745% (0.77 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 12.02 +/- 0.23 0.008% * 0.1582% (0.44 0.02 0.02) = 0.000% HB THR 94 - HN PHE 60 11.08 +/- 0.32 0.014% * 0.0478% (0.13 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 60 12.87 +/- 0.15 0.006% * 0.0786% (0.22 0.02 0.02) = 0.000% HB THR 94 - HN THR 118 13.17 +/- 0.34 0.005% * 0.0385% (0.11 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 60 14.38 +/- 0.21 0.003% * 0.0618% (0.17 0.02 0.02) = 0.000% HA PHE 60 - HN GLU- 15 16.97 +/- 0.79 0.001% * 0.1355% (0.38 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 118 19.98 +/- 0.19 0.000% * 0.0633% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLU- 15 26.08 +/- 0.82 0.000% * 0.0629% (0.18 0.02 0.02) = 0.000% HB THR 94 - HN GLU- 15 23.83 +/- 0.97 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLU- 15 25.29 +/- 1.04 0.000% * 0.0246% (0.07 0.02 0.02) = 0.000% HA2 GLY 51 - HN GLU- 15 26.67 +/- 0.94 0.000% * 0.0313% (0.09 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.491, support = 3.17, residual support = 17.3: QG GLU- 14 - HN GLU- 15 3.13 +/- 0.69 60.642% * 14.8417% (0.36 2.12 1.26) = 44.507% kept HG12 ILE 119 - HN THR 118 4.43 +/- 0.55 11.777% * 65.7771% (0.72 4.77 39.67) = 38.306% kept QG GLU- 15 - HN GLU- 15 3.73 +/- 0.56 24.558% * 14.1223% (0.32 2.32 9.16) = 17.151% kept HB2 ASP- 44 - HN PHE 60 6.24 +/- 0.45 1.354% * 0.3425% (0.89 0.02 3.17) = 0.023% HG12 ILE 119 - HN PHE 60 7.24 +/- 0.63 0.478% * 0.3425% (0.89 0.02 0.02) = 0.008% HB2 ASP- 105 - HN THR 118 6.58 +/- 0.22 0.830% * 0.0417% (0.11 0.02 5.00) = 0.002% HB3 PHE 72 - HN PHE 60 9.81 +/- 0.63 0.086% * 0.3686% (0.96 0.02 4.45) = 0.002% QB MET 11 - HN GLU- 15 10.24 +/- 1.75 0.158% * 0.0518% (0.13 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 15 10.83 +/- 1.36 0.047% * 0.1466% (0.38 0.02 0.02) = 0.000% HB2 ASP- 44 - HN THR 118 13.24 +/- 0.71 0.014% * 0.2761% (0.72 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 15.78 +/- 0.42 0.004% * 0.3786% (0.98 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 14.11 +/- 0.48 0.008% * 0.1570% (0.41 0.02 0.02) = 0.000% QG GLU- 15 - HN PHE 60 16.44 +/- 0.82 0.004% * 0.3058% (0.79 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 16.25 +/- 0.71 0.004% * 0.2971% (0.77 0.02 0.02) = 0.000% HB2 ASP- 105 - HN PHE 60 12.47 +/- 0.28 0.017% * 0.0517% (0.13 0.02 0.02) = 0.000% QG GLU- 14 - HN PHE 60 18.09 +/- 1.35 0.002% * 0.3526% (0.91 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 17.88 +/- 1.37 0.002% * 0.3051% (0.79 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 15 16.15 +/- 1.17 0.004% * 0.1362% (0.35 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 15 16.01 +/- 1.68 0.006% * 0.0799% (0.21 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 16.82 +/- 0.86 0.003% * 0.1265% (0.33 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 21.84 +/- 1.19 0.001% * 0.2465% (0.64 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 23.17 +/- 0.52 0.000% * 0.2009% (0.52 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 25.04 +/- 1.46 0.000% * 0.2841% (0.74 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 15 23.18 +/- 1.60 0.000% * 0.1362% (0.35 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 15 24.90 +/- 1.67 0.000% * 0.1506% (0.39 0.02 0.02) = 0.000% QB MET 11 - HN PHE 60 26.12 +/- 2.01 0.000% * 0.1303% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 28.05 +/- 0.48 0.000% * 0.1619% (0.42 0.02 0.02) = 0.000% QB MET 11 - HN THR 118 31.63 +/- 2.25 0.000% * 0.1050% (0.27 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 15 24.03 +/- 1.21 0.000% * 0.0206% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 15 29.34 +/- 1.62 0.000% * 0.0624% (0.16 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.25, support = 1.58, residual support = 5.97: O QB GLU- 15 - HN GLU- 15 3.02 +/- 0.19 87.633% * 6.2639% (0.06 1.92 9.16) = 64.374% kept QB GLU- 114 - HN THR 118 4.74 +/- 0.21 6.095% * 31.1568% (0.48 1.20 0.29) = 22.270% kept HB2 LEU 115 - HN THR 118 5.30 +/- 0.09 3.166% * 20.9130% (0.69 0.56 0.13) = 7.765% kept HG3 PRO 58 - HN PHE 60 6.19 +/- 0.35 1.477% * 31.8837% (0.89 0.67 0.02) = 5.522% kept HB2 LEU 115 - HN PHE 60 7.65 +/- 0.35 0.370% * 0.9233% (0.86 0.02 0.02) = 0.040% HB ILE 19 - HN GLU- 15 9.02 +/- 1.09 0.192% * 0.2908% (0.27 0.02 0.02) = 0.007% HB2 GLN 17 - HN GLU- 15 6.85 +/- 0.36 0.679% * 0.0653% (0.06 0.02 0.77) = 0.005% QB GLU- 114 - HN PHE 60 10.52 +/- 0.47 0.053% * 0.6456% (0.60 0.02 0.02) = 0.004% HB2 LEU 67 - HN PHE 60 10.43 +/- 0.55 0.056% * 0.5181% (0.48 0.02 0.02) = 0.003% HB VAL 18 - HN PHE 60 9.43 +/- 0.42 0.105% * 0.2654% (0.25 0.02 0.02) = 0.003% HG3 PRO 58 - HN THR 118 12.46 +/- 0.63 0.021% * 0.7693% (0.72 0.02 0.02) = 0.002% HG2 PRO 68 - HN GLU- 15 12.99 +/- 1.99 0.021% * 0.3235% (0.30 0.02 0.02) = 0.001% HB VAL 18 - HN GLU- 15 10.30 +/- 0.70 0.061% * 0.1056% (0.10 0.02 0.02) = 0.001% HG2 PRO 68 - HN PHE 60 14.73 +/- 0.58 0.007% * 0.8134% (0.76 0.02 0.02) = 0.001% HB ILE 19 - HN PHE 60 14.65 +/- 0.47 0.007% * 0.7311% (0.68 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 118 13.82 +/- 0.92 0.011% * 0.4175% (0.39 0.02 0.02) = 0.001% HB2 LEU 67 - HN GLU- 15 13.02 +/- 1.06 0.016% * 0.2060% (0.19 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 60 12.77 +/- 0.58 0.017% * 0.1642% (0.15 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 118 17.70 +/- 1.47 0.003% * 0.6556% (0.61 0.02 0.02) = 0.000% HB VAL 18 - HN THR 118 17.50 +/- 0.86 0.003% * 0.2139% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 60 16.76 +/- 0.47 0.003% * 0.1642% (0.15 0.02 0.02) = 0.000% HB ILE 19 - HN THR 118 21.34 +/- 0.38 0.001% * 0.5892% (0.55 0.02 0.02) = 0.000% HG3 PRO 58 - HN GLU- 15 22.81 +/- 0.79 0.001% * 0.3796% (0.35 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 15 20.28 +/- 1.47 0.001% * 0.1177% (0.11 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 118 21.39 +/- 0.60 0.001% * 0.1324% (0.12 0.02 0.02) = 0.000% HB2 LEU 115 - HN GLU- 15 25.67 +/- 0.85 0.000% * 0.3672% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 60 25.21 +/- 0.39 0.000% * 0.2959% (0.28 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 118 22.30 +/- 0.84 0.001% * 0.1324% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 15 25.41 +/- 1.00 0.000% * 0.2568% (0.24 0.02 0.02) = 0.000% HB3 GLU- 25 - HN THR 118 30.30 +/- 0.33 0.000% * 0.2385% (0.22 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.0922, support = 2.15, residual support = 2.14: QG1 ILE 56 - HN PHE 60 4.28 +/- 0.21 91.769% * 44.7936% (0.09 2.15 2.15) = 99.798% kept HG3 PRO 93 - HN PHE 60 8.67 +/- 0.36 1.381% * 1.6073% (0.36 0.02 0.02) = 0.054% HB2 LEU 73 - HN GLU- 15 12.75 +/- 1.79 0.277% * 4.3489% (0.97 0.02 0.02) = 0.029% HB2 LEU 123 - HN THR 118 9.07 +/- 0.40 1.076% * 0.9517% (0.21 0.02 0.02) = 0.025% HD2 LYS+ 111 - HN THR 118 9.54 +/- 0.61 0.828% * 1.1649% (0.26 0.02 0.02) = 0.023% QG1 ILE 56 - HN THR 118 7.60 +/- 0.27 3.068% * 0.2352% (0.05 0.02 0.02) = 0.018% QD LYS+ 106 - HN THR 118 10.12 +/- 1.07 0.706% * 0.9927% (0.22 0.02 2.27) = 0.017% HB3 MET 92 - HN PHE 60 12.04 +/- 0.39 0.193% * 2.1032% (0.47 0.02 0.02) = 0.010% HB2 LEU 73 - HN PHE 60 13.86 +/- 0.60 0.089% * 2.0297% (0.45 0.02 0.02) = 0.004% HD2 LYS+ 111 - HN PHE 60 13.97 +/- 0.38 0.078% * 2.0615% (0.46 0.02 0.02) = 0.004% QD LYS+ 106 - HN PHE 60 13.92 +/- 0.99 0.086% * 1.7567% (0.39 0.02 0.02) = 0.004% HB2 LEU 123 - HN PHE 60 14.30 +/- 0.41 0.069% * 1.6841% (0.37 0.02 0.02) = 0.003% HB3 MET 92 - HN THR 118 14.44 +/- 0.82 0.067% * 1.1885% (0.26 0.02 0.02) = 0.002% QD LYS+ 99 - HN THR 118 13.86 +/- 0.51 0.083% * 0.9517% (0.21 0.02 0.02) = 0.002% QD LYS+ 99 - HN GLU- 15 18.02 +/- 1.53 0.022% * 3.6084% (0.80 0.02 0.02) = 0.002% HG3 PRO 93 - HN THR 118 13.82 +/- 0.32 0.083% * 0.9083% (0.20 0.02 0.02) = 0.002% QD LYS+ 99 - HN PHE 60 16.02 +/- 0.27 0.035% * 1.6841% (0.37 0.02 0.02) = 0.001% QD LYS+ 102 - HN THR 118 16.88 +/- 1.34 0.028% * 0.6729% (0.15 0.02 0.02) = 0.000% QD LYS+ 38 - HN GLU- 15 19.21 +/- 1.83 0.015% * 1.0033% (0.22 0.02 0.02) = 0.000% QD LYS+ 106 - HN GLU- 15 23.89 +/- 1.84 0.004% * 3.7640% (0.84 0.02 0.02) = 0.000% HB2 LEU 73 - HN THR 118 19.81 +/- 1.04 0.011% * 1.1470% (0.25 0.02 0.02) = 0.000% HB2 LEU 123 - HN GLU- 15 24.51 +/- 0.95 0.003% * 3.6084% (0.80 0.02 0.02) = 0.000% QD LYS+ 102 - HN PHE 60 20.63 +/- 1.04 0.008% * 1.1907% (0.26 0.02 0.02) = 0.000% HG3 PRO 93 - HN GLU- 15 24.74 +/- 0.83 0.003% * 3.4439% (0.76 0.02 0.02) = 0.000% QG1 ILE 56 - HN GLU- 15 20.61 +/- 0.66 0.008% * 0.8918% (0.20 0.02 0.02) = 0.000% QD LYS+ 102 - HN GLU- 15 25.07 +/- 1.26 0.003% * 2.5513% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - HN GLU- 15 27.52 +/- 1.34 0.001% * 4.5064% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN GLU- 15 32.04 +/- 0.91 0.001% * 4.4171% (0.98 0.02 0.02) = 0.000% QD LYS+ 38 - HN PHE 60 23.03 +/- 0.40 0.004% * 0.4682% (0.10 0.02 0.02) = 0.000% QD LYS+ 38 - HN THR 118 22.09 +/- 0.63 0.005% * 0.2646% (0.06 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 2 structures by 0.09 A, kept. Not enough quality. Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 33 chemical-shift based assignments, quality = 0.244, support = 2.65, residual support = 40.6: QB ALA 61 - HN PHE 60 4.37 +/- 0.06 70.376% * 72.5637% (0.25 2.66 40.84) = 99.468% kept HG12 ILE 19 - HN GLU- 15 7.00 +/- 1.09 7.534% * 1.8545% (0.84 0.02 0.02) = 0.272% HD3 LYS+ 121 - HN THR 118 6.47 +/- 1.33 11.484% * 0.5405% (0.24 0.02 8.91) = 0.121% QB ALA 12 - HN GLU- 15 7.34 +/- 0.68 3.636% * 0.8333% (0.38 0.02 0.02) = 0.059% QB ALA 110 - HN PHE 60 7.38 +/- 0.33 3.162% * 0.7919% (0.36 0.02 0.02) = 0.049% QG LYS+ 66 - HN PHE 60 8.11 +/- 0.42 1.778% * 0.2307% (0.10 0.02 0.02) = 0.008% QB ALA 110 - HN THR 118 9.88 +/- 0.23 0.535% * 0.4475% (0.20 0.02 0.02) = 0.005% HB3 LYS+ 74 - HN GLU- 15 13.57 +/- 0.76 0.082% * 1.9912% (0.90 0.02 0.02) = 0.003% QB ALA 61 - HN GLU- 15 12.68 +/- 0.74 0.127% * 1.1681% (0.53 0.02 0.02) = 0.003% HB3 LYS+ 74 - HN PHE 60 12.19 +/- 0.40 0.150% * 0.9293% (0.42 0.02 0.02) = 0.003% HB3 LEU 67 - HN GLU- 15 12.98 +/- 1.27 0.121% * 0.8333% (0.38 0.02 0.02) = 0.002% HB3 LEU 67 - HN PHE 60 11.72 +/- 0.68 0.205% * 0.3889% (0.18 0.02 0.02) = 0.002% HD3 LYS+ 121 - HN PHE 60 14.53 +/- 0.64 0.053% * 0.9565% (0.43 0.02 0.02) = 0.001% QG LYS+ 66 - HN THR 118 10.82 +/- 0.56 0.328% * 0.1304% (0.06 0.02 0.02) = 0.001% QB ALA 61 - HN THR 118 12.47 +/- 0.18 0.131% * 0.3081% (0.14 0.02 0.02) = 0.001% QB LEU 98 - HN PHE 60 15.34 +/- 0.34 0.038% * 0.6703% (0.30 0.02 0.02) = 0.000% HG12 ILE 19 - HN PHE 60 16.11 +/- 0.48 0.028% * 0.8655% (0.39 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLU- 15 14.97 +/- 0.62 0.045% * 0.4943% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN THR 118 14.50 +/- 0.36 0.054% * 0.3788% (0.17 0.02 0.02) = 0.000% QB LEU 98 - HN GLU- 15 18.51 +/- 1.21 0.013% * 1.4363% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - HN PHE 60 18.34 +/- 1.28 0.014% * 1.0270% (0.46 0.02 0.02) = 0.000% HG LEU 80 - HN GLU- 15 20.27 +/- 1.54 0.008% * 1.6122% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - HN THR 118 14.57 +/- 0.87 0.054% * 0.2198% (0.10 0.02 0.02) = 0.000% HG LEU 80 - HN PHE 60 18.11 +/- 1.34 0.015% * 0.7524% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLU- 15 21.60 +/- 1.47 0.005% * 2.2006% (0.99 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 22.18 +/- 0.67 0.004% * 1.6968% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN THR 118 20.45 +/- 0.43 0.007% * 0.5251% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLU- 15 26.09 +/- 1.52 0.002% * 2.0495% (0.92 0.02 0.02) = 0.000% HB2 LEU 80 - HN THR 118 23.13 +/- 1.10 0.003% * 0.5804% (0.26 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 118 23.08 +/- 0.66 0.003% * 0.4891% (0.22 0.02 0.02) = 0.000% QB ALA 12 - HN PHE 60 22.54 +/- 1.30 0.004% * 0.3889% (0.18 0.02 0.02) = 0.000% HG LEU 80 - HN THR 118 23.54 +/- 1.27 0.003% * 0.4252% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HN THR 118 28.20 +/- 1.68 0.001% * 0.2198% (0.10 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.28, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 3.83, residual support = 26.1: O QB ALA 34 - HN ALA 34 2.06 +/- 0.08 99.428% * 96.3405% (0.89 3.83 26.10) = 99.998% kept QG2 THR 23 - HN LEU 80 5.84 +/- 1.19 0.303% * 0.4973% (0.89 0.02 7.22) = 0.002% QG2 THR 39 - HN ALA 34 6.13 +/- 0.47 0.170% * 0.1558% (0.28 0.02 8.58) = 0.000% QG2 THR 77 - HN LEU 80 7.53 +/- 0.93 0.076% * 0.1117% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 34 8.94 +/- 0.46 0.016% * 0.2947% (0.52 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.26 +/- 0.24 0.001% * 0.5553% (0.99 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 80 11.87 +/- 0.94 0.003% * 0.1395% (0.25 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 14.13 +/- 0.99 0.001% * 0.3644% (0.65 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.32 +/- 0.37 0.001% * 0.4500% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 18.00 +/- 0.48 0.000% * 0.4068% (0.72 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.33 +/- 0.32 0.000% * 0.1247% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 80 19.13 +/- 0.48 0.000% * 0.1395% (0.25 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 34 21.50 +/- 0.65 0.000% * 0.1558% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 26.28 +/- 0.83 0.000% * 0.2640% (0.47 0.02 0.02) = 0.000% Distance limit 2.85 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 = 0.562, support = 3.66, residual support = 26.2: O HA ALA 34 - HN ALA 34 2.78 +/- 0.02 96.862% * 46.5845% (0.56 3.63 26.10) = 97.359% kept HA LYS+ 81 - HN LEU 80 5.19 +/- 0.30 2.487% * 49.1430% (0.47 4.60 30.26) = 2.637% kept HA ASN 28 - HN ALA 34 7.70 +/- 0.16 0.217% * 0.3463% (0.76 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 7.11 +/- 0.06 0.346% * 0.1863% (0.41 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 10.32 +/- 1.92 0.067% * 0.1700% (0.37 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.02 +/- 0.72 0.016% * 0.3101% (0.68 0.02 0.35) = 0.000% HA ARG+ 54 - HN LEU 80 20.46 +/- 1.31 0.001% * 0.3978% (0.88 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 22.40 +/- 1.21 0.000% * 0.4182% (0.92 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.37 +/- 0.53 0.001% * 0.2384% (0.52 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.44 +/- 0.41 0.001% * 0.2298% (0.51 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 22.19 +/- 0.41 0.000% * 0.3290% (0.72 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 22.45 +/- 0.97 0.000% * 0.2947% (0.65 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 21.22 +/- 2.38 0.001% * 0.1523% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 27.02 +/- 0.59 0.000% * 0.4441% (0.98 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 24.28 +/- 0.73 0.000% * 0.1668% (0.37 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 25.44 +/- 0.34 0.000% * 0.1130% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 25.38 +/- 1.01 0.000% * 0.1012% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 32.78 +/- 0.86 0.000% * 0.3746% (0.82 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1293 (4.00, 8.08, 121.56 ppm): 22 chemical-shift based assignments, quality = 0.959, support = 6.77, residual support = 45.4: O HA LYS+ 33 - HN ALA 34 3.63 +/- 0.01 76.322% * 77.2765% (0.99 6.85 47.62) = 95.374% kept HA GLN 32 - HN ALA 34 4.80 +/- 0.10 14.309% * 19.9153% (0.34 5.13 0.43) = 4.608% kept HB2 SER 82 - HN LEU 80 6.36 +/- 0.44 2.879% * 0.1930% (0.85 0.02 0.18) = 0.009% HA GLU- 29 - HN ALA 34 7.49 +/- 0.20 0.998% * 0.2258% (0.99 0.02 0.02) = 0.004% HB2 SER 37 - HN ALA 34 5.93 +/- 0.47 4.702% * 0.0399% (0.17 0.02 0.64) = 0.003% HA VAL 70 - HN ALA 34 8.65 +/- 0.44 0.439% * 0.1824% (0.80 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 10.62 +/- 1.27 0.196% * 0.1237% (0.54 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 11.88 +/- 0.57 0.066% * 0.2233% (0.98 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.70 +/- 0.84 0.018% * 0.2022% (0.89 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 13.17 +/- 0.53 0.035% * 0.0766% (0.34 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 16.37 +/- 0.46 0.009% * 0.2000% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 19.85 +/- 0.77 0.003% * 0.2155% (0.94 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.41 +/- 0.51 0.002% * 0.2022% (0.89 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 16.18 +/- 1.20 0.011% * 0.0404% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 18.30 +/- 0.78 0.005% * 0.0696% (0.30 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.80 +/- 0.39 0.002% * 0.1634% (0.72 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 21.47 +/- 0.37 0.002% * 0.0855% (0.37 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 25.17 +/- 0.53 0.001% * 0.1824% (0.80 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.78 +/- 0.47 0.001% * 0.1382% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 26.51 +/- 1.02 0.001% * 0.1634% (0.72 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 23.78 +/- 0.61 0.001% * 0.0357% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.71 +/- 0.51 0.000% * 0.0451% (0.20 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1294 (1.37, 8.08, 121.56 ppm): 30 chemical-shift based assignments, quality = 0.762, support = 5.76, residual support = 47.6: HG3 LYS+ 33 - HN ALA 34 3.30 +/- 0.22 92.467% * 92.8738% (0.76 5.76 47.62) = 99.980% kept QB ALA 84 - HN LEU 80 5.30 +/- 0.47 6.483% * 0.2293% (0.54 0.02 0.02) = 0.017% HB3 LEU 73 - HN ALA 34 9.67 +/- 0.54 0.164% * 0.3786% (0.89 0.02 0.02) = 0.001% QB LEU 98 - HN ALA 34 8.29 +/- 0.40 0.444% * 0.0739% (0.17 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 34 10.22 +/- 1.26 0.155% * 0.2055% (0.49 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 34 10.70 +/- 0.39 0.084% * 0.3526% (0.83 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 80 10.85 +/- 0.33 0.078% * 0.3391% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 34 15.07 +/- 1.21 0.013% * 0.3897% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 34 15.21 +/- 2.49 0.026% * 0.1584% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 17.09 +/- 1.01 0.006% * 0.4212% (1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 15.58 +/- 1.29 0.010% * 0.2446% (0.58 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 15.73 +/- 0.44 0.009% * 0.2560% (0.61 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 17.55 +/- 0.63 0.004% * 0.3158% (0.75 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 80 14.77 +/- 1.13 0.013% * 0.0943% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 18.72 +/- 0.86 0.003% * 0.3526% (0.83 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 17.09 +/- 1.10 0.005% * 0.1840% (0.44 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 19.87 +/- 1.47 0.002% * 0.3773% (0.89 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 34 15.85 +/- 0.48 0.008% * 0.1053% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 19.90 +/- 1.40 0.003% * 0.2890% (0.68 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 80 16.02 +/- 0.44 0.007% * 0.0662% (0.16 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 34 16.56 +/- 0.73 0.006% * 0.0739% (0.17 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 34 19.14 +/- 1.16 0.003% * 0.1584% (0.37 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 21.83 +/- 0.55 0.001% * 0.2731% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 22.80 +/- 1.25 0.001% * 0.3158% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 24.33 +/- 1.00 0.001% * 0.3490% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 25.80 +/- 1.16 0.000% * 0.3649% (0.86 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 80 19.76 +/- 0.91 0.002% * 0.0662% (0.16 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 80 23.04 +/- 1.88 0.001% * 0.1419% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 29.23 +/- 0.49 0.000% * 0.4074% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 80 28.06 +/- 0.84 0.000% * 0.1419% (0.34 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 4 structures by 0.08 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.724, support = 5.94, residual support = 47.6: QB LYS+ 33 - HN ALA 34 2.80 +/- 0.14 96.041% * 93.0660% (0.72 5.94 47.62) = 99.986% kept QB LYS+ 81 - HN LEU 80 5.32 +/- 0.25 2.178% * 0.3351% (0.78 0.02 30.26) = 0.008% HB3 GLN 30 - HN ALA 34 5.86 +/- 0.72 1.606% * 0.2963% (0.69 0.02 0.17) = 0.005% HB3 LYS+ 38 - HN ALA 34 9.02 +/- 0.24 0.090% * 0.3741% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 10.71 +/- 1.83 0.045% * 0.3093% (0.72 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.84 +/- 0.85 0.012% * 0.2654% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 15.56 +/- 0.49 0.003% * 0.3868% (0.89 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.42 +/- 0.67 0.003% * 0.3465% (0.80 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 15.53 +/- 1.24 0.004% * 0.2033% (0.47 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.30 +/- 0.56 0.004% * 0.2269% (0.52 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.17 +/- 0.33 0.003% * 0.2616% (0.61 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.91 +/- 0.90 0.003% * 0.2100% (0.49 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.76 +/- 0.46 0.002% * 0.2805% (0.65 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.72 +/- 1.22 0.001% * 0.3728% (0.86 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.93 +/- 0.48 0.001% * 0.3741% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 20.50 +/- 1.37 0.001% * 0.2187% (0.51 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.07 +/- 0.52 0.001% * 0.2033% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 21.30 +/- 0.69 0.001% * 0.2343% (0.54 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.92 +/- 0.54 0.000% * 0.4163% (0.96 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 23.39 +/- 1.21 0.000% * 0.3454% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 26.25 +/- 0.50 0.000% * 0.3351% (0.78 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.39 +/- 0.42 0.000% * 0.2269% (0.52 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 24.28 +/- 1.15 0.000% * 0.1318% (0.30 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 24.78 +/- 0.46 0.000% * 0.1471% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 28.56 +/- 0.72 0.000% * 0.2442% (0.56 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.34 +/- 0.60 0.000% * 0.1880% (0.44 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.83, 8.09, 121.65 ppm): 10 chemical-shift based assignments, quality = 0.493, support = 7.3, residual support = 81.7: O HA LEU 80 - HN LEU 80 2.43 +/- 0.26 96.897% * 52.3405% (0.50 7.37 82.55) = 98.977% kept HA ASP- 78 - HN LEU 80 6.65 +/- 0.79 0.896% * 37.9986% (0.94 2.82 1.93) = 0.664% HA THR 23 - HN LEU 80 4.92 +/- 1.33 2.076% * 8.8496% (0.85 0.73 7.22) = 0.359% HB THR 23 - HN LEU 80 7.57 +/- 1.30 0.125% * 0.1013% (0.36 0.02 7.22) = 0.000% HA THR 23 - HN ALA 34 15.98 +/- 0.23 0.001% * 0.2001% (0.70 0.02 0.02) = 0.000% HB THR 23 - HN ALA 34 14.89 +/- 0.31 0.002% * 0.0837% (0.29 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 17.64 +/- 0.85 0.001% * 0.1174% (0.41 0.02 0.02) = 0.000% HA ASP- 105 - HN ALA 34 17.58 +/- 0.32 0.001% * 0.0391% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.56 +/- 0.27 0.000% * 0.2226% (0.78 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 80 22.50 +/- 0.61 0.000% * 0.0472% (0.17 0.02 0.02) = 0.000% Distance limit 3.96 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 = 48.0: O HA GLU- 79 - HN LEU 80 3.02 +/- 0.28 98.560% * 95.9999% (0.76 5.40 47.98) = 99.997% kept HA THR 39 - HN ALA 34 7.50 +/- 0.39 0.543% * 0.3183% (0.68 0.02 8.58) = 0.002% HB THR 77 - HN LEU 80 8.52 +/- 1.06 0.755% * 0.1370% (0.29 0.02 0.02) = 0.001% HA SER 85 - HN LEU 80 10.42 +/- 0.42 0.081% * 0.1370% (0.29 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 12.98 +/- 0.48 0.017% * 0.1508% (0.32 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 80 13.37 +/- 0.90 0.023% * 0.1107% (0.24 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 80 18.17 +/- 1.22 0.004% * 0.4350% (0.93 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 18.63 +/- 1.30 0.003% * 0.4198% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 34 15.44 +/- 0.28 0.006% * 0.0915% (0.20 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 20.88 +/- 0.44 0.001% * 0.2938% (0.63 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 22.03 +/- 0.47 0.001% * 0.3596% (0.77 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 19.76 +/- 0.51 0.002% * 0.1824% (0.39 0.02 0.02) = 0.000% HA MET 11 - HN ALA 34 19.51 +/- 2.88 0.003% * 0.0817% (0.17 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 23.72 +/- 0.40 0.001% * 0.3849% (0.82 0.02 0.02) = 0.000% HA SER 85 - HN ALA 34 21.22 +/- 0.46 0.001% * 0.1132% (0.24 0.02 0.02) = 0.000% HB THR 77 - HN ALA 34 22.40 +/- 0.31 0.001% * 0.1132% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 29.68 +/- 0.34 0.000% * 0.3471% (0.74 0.02 0.02) = 0.000% HA SER 117 - HN ALA 34 25.50 +/- 0.47 0.000% * 0.1020% (0.22 0.02 0.02) = 0.000% HA SER 117 - HN LEU 80 28.58 +/- 0.88 0.000% * 0.1234% (0.26 0.02 0.02) = 0.000% HA MET 11 - HN LEU 80 30.43 +/- 2.41 0.000% * 0.0988% (0.21 0.02 0.02) = 0.000% Distance limit 4.24 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 = 5.44, residual support = 48.0: HB3 GLU- 79 - HN LEU 80 2.15 +/- 0.42 99.304% * 96.6810% (0.79 5.44 47.98) = 99.998% kept QB GLU- 36 - HN ALA 34 5.72 +/- 0.24 0.567% * 0.3156% (0.70 0.02 0.02) = 0.002% HB3 GLU- 29 - HN ALA 34 8.64 +/- 0.41 0.041% * 0.3511% (0.78 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 10.05 +/- 0.45 0.030% * 0.2689% (0.60 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 10.26 +/- 1.80 0.019% * 0.3929% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 34 9.07 +/- 0.27 0.031% * 0.1086% (0.24 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 13.71 +/- 1.01 0.004% * 0.4247% (0.94 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 13.28 +/- 1.08 0.004% * 0.3253% (0.72 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.44 +/- 0.40 0.000% * 0.2939% (0.65 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.84 +/- 0.66 0.000% * 0.3817% (0.85 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 23.81 +/- 0.87 0.000% * 0.3248% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 80 26.15 +/- 0.52 0.000% * 0.1314% (0.29 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1300 (8.37, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.799, support = 3.91, residual support = 18.3: T HN ASN 35 - HN ALA 34 2.65 +/- 0.05 99.991% * 97.8501% (0.80 3.91 18.26) = 100.000% kept HN ALA 12 - HN ALA 34 18.37 +/- 2.75 0.002% * 0.6194% (0.99 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.68 +/- 0.30 0.005% * 0.1391% (0.22 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 19.48 +/- 0.66 0.001% * 0.4482% (0.72 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.58 +/- 0.49 0.001% * 0.1246% (0.20 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 28.56 +/- 2.30 0.000% * 0.5548% (0.89 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 23.54 +/- 1.05 0.000% * 0.1246% (0.20 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.76 +/- 0.43 0.000% * 0.1391% (0.22 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.29, 8.08, 121.56 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 4.69, residual support = 30.3: HN LYS+ 81 - HN LEU 80 3.21 +/- 0.28 99.481% * 98.1951% (0.89 4.69 30.26) = 99.999% kept HE3 TRP 27 - HN ALA 34 8.40 +/- 0.29 0.353% * 0.1042% (0.22 0.02 0.02) = 0.000% HE3 TRP 27 - HN LEU 80 10.08 +/- 0.56 0.132% * 0.0934% (0.20 0.02 3.50) = 0.000% QD PHE 60 - HN LEU 80 14.62 +/- 0.94 0.015% * 0.3358% (0.72 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 15.30 +/- 0.46 0.010% * 0.3749% (0.80 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 20.09 +/- 0.57 0.002% * 0.4672% (1.00 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.52 +/- 0.41 0.004% * 0.1445% (0.31 0.02 0.02) = 0.000% QD PHE 55 - HN LEU 80 21.18 +/- 1.36 0.002% * 0.0734% (0.16 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.69 +/- 0.77 0.001% * 0.1294% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 34 25.73 +/- 0.60 0.000% * 0.0820% (0.17 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.596, support = 1.05, residual support = 4.36: HB THR 39 - HN ALA 34 5.01 +/- 0.53 25.455% * 51.0907% (0.61 1.50 8.58) = 48.108% kept HB3 SER 37 - HN ALA 34 4.45 +/- 0.20 44.520% * 18.8824% (0.45 0.75 0.64) = 31.097% kept HA GLN 30 - HN ALA 34 4.90 +/- 0.36 26.773% * 20.8886% (0.80 0.46 0.17) = 20.688% kept HB3 SER 82 - HN LEU 80 7.13 +/- 0.42 2.794% * 0.9286% (0.82 0.02 0.18) = 0.096% QB SER 13 - HN ALA 34 14.91 +/- 3.21 0.227% * 0.7266% (0.65 0.02 0.02) = 0.006% HA ILE 89 - HN LEU 80 11.85 +/- 0.81 0.134% * 0.4510% (0.40 0.02 0.02) = 0.002% HA GLN 30 - HN LEU 80 15.06 +/- 0.60 0.031% * 0.8055% (0.72 0.02 0.02) = 0.001% HD3 PRO 52 - HN LEU 80 17.14 +/- 1.41 0.015% * 0.8726% (0.78 0.02 0.02) = 0.001% HB3 SER 82 - HN ALA 34 18.75 +/- 0.99 0.008% * 1.0368% (0.92 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 80 16.39 +/- 1.29 0.020% * 0.3775% (0.34 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 20.51 +/- 0.44 0.005% * 0.5035% (0.45 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 21.38 +/- 0.49 0.004% * 0.6101% (0.54 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 23.09 +/- 1.58 0.002% * 0.6508% (0.58 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 22.45 +/- 0.45 0.003% * 0.4510% (0.40 0.02 0.02) = 0.000% HB2 CYS 53 - HN ALA 34 24.16 +/- 0.47 0.002% * 0.4215% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 28.17 +/- 0.45 0.001% * 0.9742% (0.87 0.02 0.02) = 0.000% HB THR 118 - HN ALA 34 21.23 +/- 0.38 0.004% * 0.1733% (0.15 0.02 0.02) = 0.000% HB THR 118 - HN LEU 80 23.01 +/- 0.87 0.002% * 0.1552% (0.14 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1303 (3.60, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.762, support = 1.73, residual support = 5.16: HA LEU 31 - HN ALA 34 3.05 +/- 0.10 96.658% * 97.9318% (0.76 1.73 5.16) = 99.982% kept HA THR 77 - HN LEU 80 6.35 +/- 1.05 3.335% * 0.4980% (0.34 0.02 0.02) = 0.018% HA LEU 31 - HN LEU 80 15.70 +/- 0.51 0.005% * 1.0141% (0.68 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 20.06 +/- 0.30 0.001% * 0.5560% (0.37 0.02 0.02) = 0.000% Distance limit 3.55 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 = 0.316, support = 2.03, residual support = 4.02: HA ASP- 78 - HN LEU 80 6.65 +/- 0.79 15.605% * 78.9030% (0.40 2.82 1.93) = 62.176% kept HA THR 23 - HN LEU 80 4.92 +/- 1.33 73.678% * 9.0244% (0.18 0.73 7.22) = 33.576% kept HA VAL 41 - HN ALA 34 6.52 +/- 0.32 9.049% * 9.1420% (0.17 0.75 9.38) = 4.178% kept HA PHE 45 - HN LEU 80 9.41 +/- 1.05 1.571% * 0.8564% (0.61 0.02 0.02) = 0.068% HA PHE 45 - HN ALA 34 16.67 +/- 0.28 0.030% * 0.9562% (0.69 0.02 0.02) = 0.001% HA THR 23 - HN ALA 34 15.98 +/- 0.23 0.039% * 0.2755% (0.20 0.02 0.02) = 0.001% HA VAL 41 - HN LEU 80 17.46 +/- 0.43 0.023% * 0.2184% (0.16 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.56 +/- 0.27 0.004% * 0.6241% (0.45 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 6 structures by 0.27 A, kept. Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.607, support = 4.25, residual support = 32.5: QE LYS+ 33 - HN ALA 34 4.59 +/- 0.20 57.769% * 39.0114% (0.52 5.14 47.62) = 67.420% kept HB2 ASP- 76 - HN LEU 80 5.09 +/- 0.65 33.104% * 25.0335% (0.75 2.32 1.00) = 24.792% kept HB2 ASP- 78 - HN LEU 80 6.35 +/- 0.25 7.553% * 34.4472% (0.88 2.72 1.93) = 7.783% kept HB2 ASN 28 - HN ALA 34 9.40 +/- 0.08 0.735% * 0.1186% (0.41 0.02 0.02) = 0.003% HB2 ASN 69 - HN ALA 34 12.35 +/- 1.04 0.170% * 0.2095% (0.72 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 12.42 +/- 0.88 0.161% * 0.1062% (0.37 0.02 0.35) = 0.001% HB2 ASP- 86 - HN LEU 80 10.31 +/- 0.37 0.429% * 0.0350% (0.12 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 17.49 +/- 1.39 0.020% * 0.1360% (0.47 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 19.27 +/- 0.57 0.010% * 0.2410% (0.83 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.58 +/- 1.31 0.014% * 0.0802% (0.28 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 16.52 +/- 0.58 0.026% * 0.0390% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.11 +/- 0.55 0.003% * 0.2828% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 21.81 +/- 1.39 0.005% * 0.0719% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.54 +/- 0.61 0.001% * 0.1877% (0.65 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.03 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 5.28, residual support = 48.0: HB2 GLU- 79 - HN LEU 80 3.37 +/- 0.51 98.451% * 94.4462% (0.44 5.28 47.98) = 99.995% kept HG3 GLU- 36 - HN ALA 34 7.20 +/- 0.52 1.432% * 0.2797% (0.34 0.02 0.02) = 0.004% HG3 GLU- 25 - HN LEU 80 12.20 +/- 1.27 0.060% * 0.7199% (0.88 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.54 +/- 0.26 0.019% * 0.8037% (0.98 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.91 +/- 1.36 0.010% * 0.6370% (0.78 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 16.07 +/- 2.04 0.019% * 0.2505% (0.30 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.43 +/- 0.74 0.003% * 0.3991% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 21.25 +/- 0.91 0.002% * 0.3019% (0.37 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 23.12 +/- 0.58 0.001% * 0.3371% (0.41 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 27.42 +/- 0.72 0.000% * 0.7113% (0.87 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 24.25 +/- 1.19 0.001% * 0.2756% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 24.21 +/- 0.76 0.001% * 0.2505% (0.30 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 25.51 +/- 0.49 0.001% * 0.3077% (0.37 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 26.46 +/- 1.06 0.001% * 0.2797% (0.34 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.775, support = 5.44, residual support = 48.0: HB3 GLU- 79 - HN LEU 80 2.15 +/- 0.42 97.762% * 97.2826% (0.78 5.44 47.98) = 99.996% kept QB GLU- 36 - HN ALA 34 5.72 +/- 0.24 0.531% * 0.3687% (0.80 0.02 0.02) = 0.002% QB GLN 32 - HN ALA 34 5.13 +/- 0.13 1.013% * 0.0806% (0.17 0.02 0.43) = 0.001% HB VAL 24 - HN LEU 80 6.29 +/- 1.51 0.590% * 0.0918% (0.20 0.02 9.09) = 0.001% HB3 GLU- 29 - HN ALA 34 8.64 +/- 0.41 0.038% * 0.2241% (0.49 0.02 0.02) = 0.000% HG3 GLU- 100 - HN ALA 34 10.60 +/- 0.72 0.011% * 0.2241% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 10.26 +/- 1.80 0.018% * 0.1273% (0.28 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 10.05 +/- 0.45 0.027% * 0.0806% (0.17 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 13.71 +/- 1.01 0.003% * 0.2007% (0.44 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 13.28 +/- 1.08 0.004% * 0.0722% (0.16 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.44 +/- 0.40 0.000% * 0.3994% (0.87 0.02 0.02) = 0.000% HB VAL 24 - HN ALA 34 15.33 +/- 0.27 0.001% * 0.1025% (0.22 0.02 0.02) = 0.000% QB GLN 32 - HN LEU 80 15.84 +/- 0.85 0.001% * 0.0722% (0.16 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.84 +/- 0.66 0.000% * 0.3302% (0.72 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 24.84 +/- 0.39 0.000% * 0.2007% (0.44 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 23.81 +/- 0.87 0.000% * 0.1421% (0.31 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.156, residual support = 0.156: QG1 VAL 75 - HN LEU 80 4.82 +/- 0.99 99.361% * 67.9536% (0.68 0.16 0.16) = 99.906% kept QG1 VAL 75 - HN ALA 34 12.95 +/- 0.28 0.548% * 9.7412% (0.76 0.02 0.02) = 0.079% QD1 LEU 115 - HN LEU 80 18.44 +/- 0.94 0.053% * 10.5389% (0.82 0.02 0.02) = 0.008% QD1 LEU 115 - HN ALA 34 20.09 +/- 0.59 0.038% * 11.7664% (0.92 0.02 0.02) = 0.007% Distance limit 4.60 A violated in 7 structures by 0.44 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1309 (0.57, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.365, support = 6.64, residual support = 82.5: QD2 LEU 80 - HN LEU 80 2.48 +/- 0.90 70.199% * 63.3228% (0.40 6.46 82.55) = 83.871% kept QD1 LEU 80 - HN LEU 80 3.37 +/- 0.97 26.029% * 32.8077% (0.18 7.59 82.55) = 16.112% kept QD1 LEU 73 - HN ALA 34 5.83 +/- 0.49 1.067% * 0.4076% (0.83 0.02 0.02) = 0.008% QG2 VAL 41 - HN ALA 34 5.10 +/- 0.31 2.443% * 0.1664% (0.34 0.02 9.38) = 0.008% QD2 LEU 98 - HN ALA 34 7.62 +/- 0.69 0.156% * 0.0966% (0.20 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 80 9.79 +/- 0.39 0.037% * 0.3650% (0.75 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.52 +/- 0.59 0.006% * 0.4076% (0.83 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.49 +/- 1.05 0.005% * 0.4376% (0.89 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 11.24 +/- 0.54 0.017% * 0.1217% (0.25 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 13.00 +/- 0.63 0.007% * 0.2188% (0.45 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 34 12.49 +/- 1.53 0.013% * 0.0966% (0.20 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 80 12.80 +/- 0.30 0.008% * 0.1491% (0.30 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 15.86 +/- 0.73 0.003% * 0.3650% (0.75 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 80 12.93 +/- 0.66 0.007% * 0.0865% (0.18 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 17.78 +/- 0.77 0.001% * 0.3920% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 19.97 +/- 0.87 0.001% * 0.2127% (0.44 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.75 +/- 0.60 0.001% * 0.2375% (0.49 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.63 +/- 0.83 0.000% * 0.1090% (0.22 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.56, support = 0.0196, residual support = 0.0196: HB3 LEU 104 - HN ALA 34 15.07 +/- 0.46 65.201% * 7.0378% (0.22 0.02 0.02) = 39.211% kept QD2 LEU 123 - HN ALA 34 19.95 +/- 0.92 12.421% * 31.5414% (1.00 0.02 0.02) = 33.477% kept HG3 LYS+ 121 - HN ALA 34 19.62 +/- 0.66 13.504% * 14.1725% (0.45 0.02 0.02) = 16.354% kept QD2 LEU 123 - HN LEU 80 25.85 +/- 0.78 2.591% * 28.2508% (0.89 0.02 0.02) = 6.256% kept HG3 LYS+ 121 - HN LEU 80 26.16 +/- 0.78 2.416% * 12.6939% (0.40 0.02 0.02) = 2.621% kept HB3 LEU 104 - HN LEU 80 24.17 +/- 0.69 3.866% * 6.3036% (0.20 0.02 0.02) = 2.083% Distance limit 4.44 A violated in 20 structures by 9.68 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.74, support = 5.94, residual support = 47.6: QB LYS+ 33 - HN ALA 34 2.80 +/- 0.14 96.041% * 93.4082% (0.74 5.94 47.62) = 99.987% kept QB LYS+ 81 - HN LEU 80 5.32 +/- 0.25 2.178% * 0.4010% (0.94 0.02 30.26) = 0.010% HB3 GLN 30 - HN ALA 34 5.86 +/- 0.72 1.606% * 0.1366% (0.32 0.02 0.17) = 0.002% HB3 LYS+ 38 - HN ALA 34 9.02 +/- 0.24 0.090% * 0.2016% (0.47 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 10.71 +/- 1.83 0.045% * 0.3940% (0.93 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.84 +/- 0.85 0.012% * 0.1652% (0.39 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 15.56 +/- 0.49 0.003% * 0.3323% (0.78 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.42 +/- 0.67 0.003% * 0.4019% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.30 +/- 0.56 0.004% * 0.2661% (0.63 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.76 +/- 0.46 0.002% * 0.3802% (0.89 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.91 +/- 0.90 0.003% * 0.2540% (0.60 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.17 +/- 0.33 0.003% * 0.2883% (0.68 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 15.53 +/- 1.24 0.004% * 0.1118% (0.26 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.72 +/- 1.22 0.001% * 0.3072% (0.72 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 20.50 +/- 1.37 0.001% * 0.3357% (0.79 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.93 +/- 0.48 0.001% * 0.3316% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.07 +/- 0.52 0.001% * 0.3218% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 21.30 +/- 0.69 0.001% * 0.3486% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 23.39 +/- 1.21 0.000% * 0.3257% (0.77 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.92 +/- 0.54 0.000% * 0.2540% (0.60 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.34 +/- 0.60 0.000% * 0.3072% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 26.25 +/- 0.50 0.000% * 0.2438% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 28.56 +/- 0.72 0.000% * 0.2776% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.39 +/- 0.42 0.000% * 0.0924% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 24.28 +/- 1.15 0.000% * 0.0620% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 24.78 +/- 0.46 0.000% * 0.0513% (0.12 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1312 (1.29, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.241, support = 3.83, residual support = 26.1: O QB ALA 34 - HN ALA 34 2.06 +/- 0.08 99.587% * 91.9119% (0.24 3.83 26.10) = 99.995% kept QG2 THR 23 - HN LEU 80 5.84 +/- 1.19 0.304% * 1.2151% (0.61 0.02 7.22) = 0.004% QG2 THR 77 - HN LEU 80 7.53 +/- 0.93 0.076% * 1.5040% (0.76 0.02 0.02) = 0.001% HG2 LYS+ 38 - HN ALA 34 8.16 +/- 0.22 0.027% * 0.2396% (0.12 0.02 0.02) = 0.000% QB ALA 88 - HN LEU 80 12.39 +/- 0.52 0.002% * 0.7722% (0.39 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.26 +/- 0.24 0.001% * 1.0047% (0.51 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 14.13 +/- 0.99 0.001% * 0.3290% (0.17 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.33 +/- 0.32 0.000% * 1.2436% (0.63 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.32 +/- 0.37 0.001% * 0.5797% (0.29 0.02 0.02) = 0.000% QB ALA 88 - HN ALA 34 17.52 +/- 0.31 0.000% * 0.6385% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 18.00 +/- 0.48 0.000% * 0.2720% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 80 25.42 +/- 0.71 0.000% * 0.2898% (0.15 0.02 0.02) = 0.000% Distance limit 3.04 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 = 0.633, support = 6.38, residual support = 82.5: HG LEU 80 - HN LEU 80 3.73 +/- 0.76 50.020% * 71.5301% (0.76 6.40 82.55) = 74.847% kept O HB2 LEU 80 - HN LEU 80 3.59 +/- 0.35 48.952% * 24.5594% (0.26 6.33 82.55) = 25.149% kept HG LEU 73 - HN ALA 34 7.44 +/- 0.37 0.598% * 0.1927% (0.65 0.02 0.02) = 0.002% HG12 ILE 19 - HN ALA 34 9.99 +/- 1.08 0.129% * 0.1585% (0.54 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 34 10.39 +/- 0.82 0.087% * 0.0787% (0.27 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 12.81 +/- 0.50 0.023% * 0.2302% (0.78 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 80 13.17 +/- 0.40 0.019% * 0.2331% (0.79 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 80 10.13 +/- 0.59 0.091% * 0.0431% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 14.48 +/- 1.24 0.012% * 0.1676% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 15.31 +/- 0.74 0.009% * 0.1848% (0.63 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 15.83 +/- 1.06 0.006% * 0.2133% (0.72 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 15.82 +/- 0.26 0.006% * 0.1917% (0.65 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 80 17.18 +/- 0.95 0.004% * 0.2640% (0.89 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 17.18 +/- 0.51 0.004% * 0.2183% (0.74 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 34 14.12 +/- 1.24 0.013% * 0.0575% (0.20 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 17.97 +/- 0.40 0.003% * 0.2227% (0.75 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 34 15.81 +/- 0.74 0.007% * 0.0642% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 34 14.85 +/- 0.54 0.009% * 0.0356% (0.12 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 22.52 +/- 0.78 0.001% * 0.2785% (0.94 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 21.46 +/- 0.39 0.001% * 0.1763% (0.60 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 23.16 +/- 0.90 0.001% * 0.2693% (0.91 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 24.02 +/- 0.88 0.001% * 0.2026% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 80 21.76 +/- 1.35 0.001% * 0.0952% (0.32 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 80 21.64 +/- 1.21 0.001% * 0.0952% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 34 20.34 +/- 1.27 0.001% * 0.0404% (0.14 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 34 22.64 +/- 0.80 0.001% * 0.0787% (0.27 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 80 23.44 +/- 0.78 0.001% * 0.0696% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 80 26.28 +/- 1.06 0.000% * 0.0489% (0.17 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1314 (0.76, 8.09, 121.65 ppm): 18 chemical-shift based assignments, quality = 0.75, support = 0.761, residual support = 8.93: QG1 VAL 41 - HN ALA 34 4.48 +/- 0.12 71.062% * 49.3159% (0.78 0.75 9.38) = 89.747% kept HG LEU 31 - HN ALA 34 6.28 +/- 0.38 10.151% * 38.0299% (0.51 0.89 5.16) = 9.887% kept QD2 LEU 73 - HN ALA 34 6.56 +/- 0.80 9.357% * 0.6415% (0.38 0.02 0.02) = 0.154% QG2 THR 46 - HN LEU 80 8.21 +/- 1.11 3.435% * 0.9669% (0.57 0.02 0.02) = 0.085% QG1 VAL 43 - HN ALA 34 8.00 +/- 0.24 2.180% * 1.2167% (0.72 0.02 0.02) = 0.068% QD1 ILE 19 - HN ALA 34 8.13 +/- 0.57 2.152% * 0.3665% (0.22 0.02 0.02) = 0.020% QG1 VAL 43 - HN LEU 80 10.42 +/- 0.41 0.452% * 1.4715% (0.87 0.02 0.02) = 0.017% QD2 LEU 73 - HN LEU 80 11.22 +/- 0.65 0.305% * 0.7759% (0.46 0.02 0.02) = 0.006% QG2 VAL 18 - HN ALA 34 12.39 +/- 0.48 0.160% * 0.9571% (0.57 0.02 0.02) = 0.004% HG LEU 31 - HN LEU 80 12.83 +/- 0.65 0.132% * 1.0312% (0.61 0.02 0.02) = 0.003% QG2 VAL 18 - HN LEU 80 13.26 +/- 0.71 0.110% * 1.1576% (0.69 0.02 0.02) = 0.003% QG1 VAL 41 - HN LEU 80 15.20 +/- 0.33 0.046% * 1.5906% (0.94 0.02 0.02) = 0.002% QD1 ILE 19 - HN LEU 80 12.43 +/- 0.39 0.155% * 0.4432% (0.26 0.02 0.02) = 0.002% QD2 LEU 104 - HN ALA 34 11.80 +/- 0.77 0.234% * 0.2308% (0.14 0.02 0.02) = 0.001% QG2 THR 46 - HN ALA 34 16.72 +/- 0.52 0.026% * 0.7994% (0.47 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 80 17.08 +/- 0.96 0.025% * 0.3975% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - HN ALA 34 20.49 +/- 0.33 0.008% * 0.3287% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 80 20.25 +/- 0.60 0.008% * 0.2792% (0.17 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 6.46, residual support = 82.5: QD2 LEU 80 - HN LEU 80 2.48 +/- 0.90 95.532% * 97.1383% (0.85 6.46 82.55) = 99.991% kept QD1 LEU 73 - HN ALA 34 5.83 +/- 0.49 2.344% * 0.2716% (0.77 0.02 0.02) = 0.007% QG1 VAL 83 - HN LEU 80 5.66 +/- 0.36 1.913% * 0.0836% (0.24 0.02 0.02) = 0.002% QD1 LEU 73 - HN LEU 80 9.79 +/- 0.39 0.083% * 0.3285% (0.93 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 11.24 +/- 0.54 0.041% * 0.1903% (0.54 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 13.00 +/- 0.63 0.020% * 0.2485% (0.70 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.52 +/- 0.59 0.013% * 0.2716% (0.77 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 15.86 +/- 0.73 0.006% * 0.3285% (0.93 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 34 12.07 +/- 0.62 0.029% * 0.0691% (0.20 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.49 +/- 1.05 0.012% * 0.1242% (0.35 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 19.97 +/- 0.87 0.002% * 0.3094% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 17.78 +/- 0.77 0.003% * 0.1503% (0.42 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.75 +/- 0.60 0.001% * 0.2558% (0.72 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.63 +/- 0.83 0.001% * 0.2302% (0.65 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 1316 (0.46, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 0.156, residual support = 0.156: QG1 VAL 75 - HN LEU 80 4.82 +/- 0.99 99.361% * 79.6884% (0.46 0.16 0.16) = 99.935% kept QG1 VAL 75 - HN ALA 34 12.95 +/- 0.28 0.548% * 8.4596% (0.38 0.02 0.02) = 0.059% QD1 LEU 115 - HN LEU 80 18.44 +/- 0.94 0.053% * 6.4878% (0.29 0.02 0.02) = 0.004% QD1 LEU 115 - HN ALA 34 20.09 +/- 0.59 0.038% * 5.3642% (0.24 0.02 0.02) = 0.003% Distance limit 4.41 A violated in 10 structures by 0.56 A, eliminated. Peak unassigned. Peak 1317 (4.12, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.617, support = 3.58, residual support = 25.7: O HA ALA 34 - HN ALA 34 2.78 +/- 0.02 96.802% * 59.7430% (0.63 3.63 26.10) = 98.503% kept HA LYS+ 81 - HN LEU 80 5.19 +/- 0.30 2.486% * 35.2998% (0.29 4.60 30.26) = 1.495% HA ASN 28 - HN ALA 34 7.70 +/- 0.16 0.217% * 0.3886% (0.74 0.02 0.02) = 0.001% HA GLU- 36 - HN ALA 34 7.11 +/- 0.06 0.346% * 0.0915% (0.17 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 10.32 +/- 1.92 0.067% * 0.2492% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.02 +/- 0.72 0.016% * 0.4700% (0.89 0.02 0.35) = 0.000% HA THR 26 - HN ALA 34 10.24 +/- 0.24 0.039% * 0.0719% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN LEU 80 11.34 +/- 0.90 0.023% * 0.0870% (0.17 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 20.46 +/- 1.31 0.001% * 0.4150% (0.79 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.44 +/- 0.41 0.001% * 0.3979% (0.76 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 21.22 +/- 2.38 0.001% * 0.3014% (0.57 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 22.45 +/- 0.97 0.000% * 0.4587% (0.87 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 22.19 +/- 0.41 0.000% * 0.3792% (0.72 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 22.40 +/- 1.21 0.000% * 0.2983% (0.57 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.37 +/- 0.53 0.001% * 0.1268% (0.24 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 27.02 +/- 0.59 0.000% * 0.3432% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 25.38 +/- 1.01 0.000% * 0.2228% (0.42 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 25.44 +/- 0.34 0.000% * 0.1842% (0.35 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 24.28 +/- 0.73 0.000% * 0.1106% (0.21 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 32.78 +/- 0.86 0.000% * 0.3608% (0.69 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1318 (3.60, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.598, support = 1.73, residual support = 5.16: HA LEU 31 - HN ALA 34 3.05 +/- 0.10 96.658% * 97.4158% (0.60 1.73 5.16) = 99.976% kept HA THR 77 - HN LEU 80 6.35 +/- 1.05 3.335% * 0.6690% (0.36 0.02 0.02) = 0.024% HA LEU 31 - HN LEU 80 15.70 +/- 0.51 0.005% * 1.3622% (0.72 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 20.06 +/- 0.30 0.001% * 0.5531% (0.29 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.619, support = 4.43, residual support = 35.5: QE LYS+ 33 - HN ALA 34 4.59 +/- 0.20 57.769% * 43.7029% (0.60 5.14 47.62) = 73.767% kept HB2 ASP- 76 - HN LEU 80 5.09 +/- 0.65 33.104% * 18.9310% (0.57 2.32 1.00) = 18.311% kept HB2 ASP- 78 - HN LEU 80 6.35 +/- 0.25 7.553% * 35.8740% (0.93 2.72 1.93) = 7.917% kept HB2 ASN 28 - HN ALA 34 9.40 +/- 0.08 0.735% * 0.1440% (0.51 0.02 0.02) = 0.003% HB2 ASP- 86 - HN LEU 80 10.31 +/- 0.37 0.429% * 0.0748% (0.26 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 12.42 +/- 0.88 0.161% * 0.1741% (0.61 0.02 0.35) = 0.001% HB2 ASN 69 - HN ALA 34 12.35 +/- 1.04 0.170% * 0.1083% (0.38 0.02 0.02) = 0.001% QE LYS+ 33 - HN LEU 80 17.49 +/- 1.39 0.020% * 0.2057% (0.72 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 16.52 +/- 0.58 0.026% * 0.0619% (0.22 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.58 +/- 1.31 0.014% * 0.1083% (0.38 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 19.27 +/- 0.57 0.010% * 0.1350% (0.47 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.11 +/- 0.55 0.003% * 0.2181% (0.77 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 21.81 +/- 1.39 0.005% * 0.1310% (0.46 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.54 +/- 0.61 0.001% * 0.1310% (0.46 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.01 A, kept. Peak 1320 (2.33, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.46, support = 5.28, residual support = 48.0: HB2 GLU- 79 - HN LEU 80 3.37 +/- 0.51 98.451% * 95.2165% (0.46 5.28 47.98) = 99.996% kept HG3 GLU- 36 - HN ALA 34 7.20 +/- 0.52 1.432% * 0.2088% (0.27 0.02 0.02) = 0.003% HG3 GLU- 25 - HN LEU 80 12.20 +/- 1.27 0.060% * 0.7257% (0.93 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.54 +/- 0.26 0.019% * 0.6000% (0.77 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.91 +/- 1.36 0.010% * 0.6422% (0.82 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 16.07 +/- 2.04 0.019% * 0.2526% (0.32 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.43 +/- 0.74 0.003% * 0.2980% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 21.25 +/- 0.91 0.002% * 0.3044% (0.39 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 23.12 +/- 0.58 0.001% * 0.2517% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 24.25 +/- 1.19 0.001% * 0.2779% (0.36 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 27.42 +/- 0.72 0.000% * 0.5310% (0.68 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 24.21 +/- 0.76 0.001% * 0.2526% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 25.51 +/- 0.49 0.001% * 0.2298% (0.29 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 26.46 +/- 1.06 0.001% * 0.2088% (0.27 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 1 structures by 0.07 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.761, support = 6.78, residual support = 45.8: O HA LYS+ 33 - HN ALA 34 3.63 +/- 0.01 76.322% * 80.0085% (0.78 6.85 47.62) = 96.223% kept HA GLN 32 - HN ALA 34 4.80 +/- 0.10 14.309% * 16.6581% (0.22 5.13 0.43) = 3.756% kept HB2 SER 82 - HN LEU 80 6.36 +/- 0.44 2.879% * 0.2536% (0.85 0.02 0.18) = 0.012% HB2 SER 37 - HN ALA 34 5.93 +/- 0.47 4.702% * 0.0520% (0.17 0.02 0.64) = 0.004% HA GLU- 29 - HN ALA 34 7.49 +/- 0.20 0.998% * 0.2256% (0.75 0.02 0.02) = 0.004% HA VAL 70 - HN ALA 34 8.65 +/- 0.44 0.439% * 0.2028% (0.68 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 10.62 +/- 1.27 0.196% * 0.1487% (0.50 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 11.88 +/- 0.57 0.066% * 0.2211% (0.74 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.70 +/- 0.84 0.018% * 0.2728% (0.91 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 13.17 +/- 0.53 0.035% * 0.0873% (0.29 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 16.37 +/- 0.46 0.009% * 0.2674% (0.89 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.41 +/- 0.51 0.002% * 0.2827% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 19.85 +/- 0.77 0.003% * 0.2096% (0.70 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 16.18 +/- 1.20 0.011% * 0.0436% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.80 +/- 0.39 0.002% * 0.2452% (0.82 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 18.30 +/- 0.78 0.005% * 0.0786% (0.26 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 25.17 +/- 0.53 0.001% * 0.2028% (0.68 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 21.47 +/- 0.37 0.002% * 0.0721% (0.24 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 26.51 +/- 1.02 0.001% * 0.2452% (0.82 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.78 +/- 0.47 0.001% * 0.1230% (0.41 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 23.78 +/- 0.61 0.001% * 0.0629% (0.21 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.71 +/- 0.51 0.000% * 0.0361% (0.12 0.02 0.02) = 0.000% Distance limit 4.34 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 = 0.0193, residual support = 0.096: HN GLN 30 - HN ALA 34 6.53 +/- 0.26 73.880% * 5.3388% (0.17 0.02 0.17) = 52.317% kept HN GLU- 29 - HN ALA 34 8.67 +/- 0.17 13.476% * 18.4898% (0.61 0.02 0.02) = 33.050% kept HN ASP- 86 - HN LEU 80 9.51 +/- 0.31 8.046% * 6.0789% (0.20 0.02 0.02) = 6.488% kept HN GLU- 29 - HN LEU 80 12.02 +/- 0.86 2.136% * 16.5608% (0.54 0.02 0.02) = 4.692% kept HN VAL 18 - HN ALA 34 14.58 +/- 0.52 0.634% * 22.1363% (0.72 0.02 0.02) = 1.862% HN GLN 30 - HN LEU 80 12.71 +/- 0.67 1.480% * 4.7818% (0.16 0.02 0.02) = 0.938% HN VAL 18 - HN LEU 80 17.64 +/- 0.62 0.196% * 19.8269% (0.65 0.02 0.02) = 0.516% T HN ASP- 86 - HN ALA 34 18.36 +/- 0.51 0.151% * 6.7869% (0.22 0.02 0.02) = 0.136% Distance limit 3.79 A violated in 20 structures by 2.44 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.234, support = 0.0191, residual support = 0.0885: HN GLN 30 - HN ALA 34 6.53 +/- 0.26 73.880% * 3.7410% (0.11 0.02 0.17) = 47.345% kept HN GLU- 29 - HN ALA 34 8.67 +/- 0.17 13.476% * 14.5433% (0.41 0.02 0.02) = 33.572% kept HN ASP- 86 - HN LEU 80 9.51 +/- 0.31 8.046% * 5.8551% (0.17 0.02 0.02) = 8.070% kept HN GLU- 29 - HN LEU 80 12.02 +/- 0.86 2.136% * 17.5897% (0.50 0.02 0.02) = 6.436% kept HN VAL 18 - HN ALA 34 14.58 +/- 0.52 0.634% * 22.1344% (0.63 0.02 0.02) = 2.405% HN GLN 30 - HN LEU 80 12.71 +/- 0.67 1.480% * 4.5246% (0.13 0.02 0.02) = 1.147% HN VAL 18 - HN LEU 80 17.64 +/- 0.62 0.196% * 26.7708% (0.76 0.02 0.02) = 0.899% T HN ASP- 86 - HN ALA 34 18.36 +/- 0.51 0.151% * 4.8411% (0.14 0.02 0.02) = 0.125% Distance limit 3.77 A violated in 20 structures by 2.46 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.91, residual support = 18.3: T HN ASN 35 - HN ALA 34 2.65 +/- 0.05 99.991% * 96.8286% (0.54 3.91 18.26) = 100.000% kept HN ALA 12 - HN ALA 34 18.37 +/- 2.75 0.002% * 0.7193% (0.78 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.68 +/- 0.30 0.005% * 0.2225% (0.24 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 19.48 +/- 0.66 0.001% * 0.5989% (0.65 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.58 +/- 0.49 0.001% * 0.2691% (0.29 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 28.56 +/- 2.30 0.000% * 0.8700% (0.94 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 23.54 +/- 1.05 0.000% * 0.2691% (0.29 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.76 +/- 0.43 0.000% * 0.2225% (0.24 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1326 (7.29, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 4.69, residual support = 30.3: HN LYS+ 81 - HN LEU 80 3.21 +/- 0.28 99.483% * 98.5214% (0.94 4.69 30.26) = 100.000% kept HE3 TRP 27 - HN ALA 34 8.40 +/- 0.29 0.353% * 0.0540% (0.12 0.02 0.02) = 0.000% HE3 TRP 27 - HN LEU 80 10.08 +/- 0.56 0.132% * 0.0654% (0.15 0.02 3.50) = 0.000% QD PHE 60 - HN LEU 80 14.62 +/- 0.94 0.015% * 0.3799% (0.85 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 15.30 +/- 0.46 0.010% * 0.3141% (0.70 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.52 +/- 0.41 0.004% * 0.1440% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 20.09 +/- 0.57 0.002% * 0.3471% (0.78 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.69 +/- 0.77 0.001% * 0.1741% (0.39 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.34, 8.16, 121.97 ppm): 13 chemical-shift based assignments, quality = 0.662, support = 1.61, residual support = 5.33: HG2 LYS+ 111 - HN GLU- 114 4.63 +/- 0.64 72.956% * 66.4874% (0.73 1.50 5.94) = 88.850% kept HB2 LYS+ 112 - HN GLU- 114 5.61 +/- 0.15 25.779% * 23.5714% (0.15 2.50 0.43) = 11.130% kept HB3 PRO 93 - HN GLU- 114 10.46 +/- 0.40 0.627% * 0.9330% (0.76 0.02 0.02) = 0.011% HB3 ASP- 44 - HN GLU- 114 13.60 +/- 0.43 0.133% * 1.2208% (1.00 0.02 0.02) = 0.003% HB2 LEU 63 - HN GLU- 114 13.75 +/- 0.63 0.119% * 1.1967% (0.98 0.02 0.02) = 0.003% HG3 LYS+ 106 - HN GLU- 114 12.12 +/- 0.47 0.261% * 0.2718% (0.22 0.02 0.02) = 0.001% QB ALA 84 - HN GLU- 114 16.25 +/- 0.38 0.045% * 0.9776% (0.80 0.02 0.02) = 0.001% QB ALA 124 - HN GLU- 114 16.95 +/- 0.52 0.035% * 1.1782% (0.97 0.02 0.02) = 0.001% HG LEU 98 - HN GLU- 114 17.94 +/- 1.04 0.026% * 1.0949% (0.90 0.02 0.02) = 0.001% HB3 LEU 80 - HN GLU- 114 22.67 +/- 0.87 0.006% * 1.1270% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLU- 114 22.03 +/- 0.26 0.007% * 0.5473% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HN GLU- 114 25.84 +/- 0.69 0.003% * 0.9776% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN GLU- 114 28.98 +/- 0.47 0.001% * 0.4164% (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 : 735 with multiple volume contributions : 228 eliminated by violation filter : 53 Peaks: selected : 1094 without assignment : 71 with assignment : 1023 with unique assignment : 814 with multiple assignment : 209 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 : 894 Atoms with eliminated volume contribution > 2.5: HN ALA 34 2.6 HN VAL 43 3.0 HN ASP- 44 3.9 HN ASP- 62 2.6 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 = 0.634, support = 3.37, residual support = 46.3: O T HB2 GLU- 14 - HA GLU- 14 2.78 +/- 0.14 83.685% * 21.9790% (0.39 2.96 46.05) = 60.089% kept * O T HG2 MET 11 - HA MET 11 3.75 +/- 0.33 16.089% * 75.9285% (1.00 4.00 46.58) = 39.909% kept T HB2 GLU- 14 - HA MET 11 10.18 +/- 2.06 0.141% * 0.3788% (1.00 0.02 0.02) = 0.002% T HG2 MET 11 - HA GLU- 14 10.49 +/- 1.66 0.067% * 0.1490% (0.39 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 12.97 +/- 2.51 0.016% * 0.0414% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 18.55 +/- 2.47 0.002% * 0.1056% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 24.43 +/- 0.99 0.000% * 0.1460% (0.38 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 27.85 +/- 1.37 0.000% * 0.1460% (0.38 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 24.37 +/- 1.05 0.000% * 0.0612% (0.16 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 33.57 +/- 1.68 0.000% * 0.3721% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 37.33 +/- 1.92 0.000% * 0.3721% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 33.71 +/- 2.03 0.000% * 0.1561% (0.41 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 27.47 +/- 1.13 0.000% * 0.0261% (0.07 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 37.12 +/- 1.70 0.000% * 0.0665% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 14 31.30 +/- 1.35 0.000% * 0.0202% (0.05 0.02 0.02) = 0.000% HB VAL 108 - HA MET 11 39.57 +/- 2.22 0.000% * 0.0514% (0.14 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 5 (1.92, 4.29, 56.56 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 3.75, residual support = 46.5: * O T HG3 MET 11 - HA MET 11 3.09 +/- 0.76 46.156% * 77.2598% (1.00 4.00 46.58) = 75.831% kept O T HB3 GLU- 14 - HA GLU- 14 2.93 +/- 0.12 53.602% * 21.2028% (0.37 2.96 46.05) = 24.168% kept T HB3 GLU- 14 - HA MET 11 10.21 +/- 2.18 0.145% * 0.3654% (0.95 0.02 0.02) = 0.001% T HG3 MET 11 - HA GLU- 14 10.55 +/- 1.56 0.090% * 0.1516% (0.39 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 14 14.41 +/- 1.59 0.005% * 0.0265% (0.07 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 18.11 +/- 1.69 0.001% * 0.0468% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 11 20.37 +/- 2.82 0.001% * 0.0677% (0.18 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 23.39 +/- 2.66 0.000% * 0.1192% (0.31 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.64 +/- 1.61 0.000% * 0.1041% (0.27 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 23.03 +/- 0.97 0.000% * 0.0680% (0.18 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 30.42 +/- 2.53 0.000% * 0.2654% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 32.00 +/- 1.64 0.000% * 0.1732% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 30.01 +/- 1.41 0.000% * 0.0421% (0.11 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 39.05 +/- 2.32 0.000% * 0.1074% (0.28 0.02 0.02) = 0.000% Distance limit 4.64 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 = 0.678, support = 3.57, residual support = 44.4: * O T HA MET 11 - HG2 MET 11 3.75 +/- 0.33 15.349% * 64.8076% (1.00 4.00 46.58) = 59.288% kept O T HA GLU- 14 - HB2 GLU- 14 2.78 +/- 0.14 79.084% * 7.3760% (0.15 2.96 46.05) = 34.768% kept HA ALA 12 - HG2 MET 11 5.13 +/- 0.99 4.051% * 24.6006% (0.53 2.89 12.45) = 5.940% kept HA ALA 12 - HB2 GLU- 14 7.28 +/- 1.29 0.547% * 0.0638% (0.20 0.02 0.02) = 0.002% T HA MET 11 - HB2 GLU- 14 10.18 +/- 2.06 0.135% * 0.1213% (0.37 0.02 0.02) = 0.001% T HA GLU- 14 - HG2 MET 11 10.49 +/- 1.66 0.064% * 0.1332% (0.41 0.02 0.02) = 0.001% HA1 GLY 51 - HB2 ARG+ 54 6.68 +/- 0.43 0.555% * 0.0118% (0.04 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 20.79 +/- 4.25 0.006% * 0.1577% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HB2 ARG+ 54 7.58 +/- 0.17 0.195% * 0.0048% (0.01 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 17.06 +/- 2.36 0.004% * 0.0591% (0.18 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.92 +/- 0.37 0.003% * 0.0313% (0.10 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 20.11 +/- 1.46 0.001% * 0.1211% (0.37 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.28 +/- 0.83 0.002% * 0.0307% (0.09 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 28.40 +/- 3.02 0.000% * 0.3233% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 30.73 +/- 4.10 0.000% * 0.2991% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 24.70 +/- 2.10 0.000% * 0.1120% (0.35 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 23.45 +/- 1.13 0.000% * 0.0687% (0.21 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 26.23 +/- 0.92 0.000% * 0.1189% (0.37 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 31.77 +/- 2.97 0.000% * 0.1835% (0.57 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 14 21.52 +/- 1.25 0.000% * 0.0187% (0.06 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 34.93 +/- 2.88 0.000% * 0.3176% (0.98 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.30 +/- 1.37 0.000% * 0.1189% (0.37 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.47 +/- 0.39 0.000% * 0.0307% (0.09 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ARG+ 54 21.64 +/- 0.89 0.000% * 0.0177% (0.05 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 37.17 +/- 3.30 0.000% * 0.3176% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 29.18 +/- 1.58 0.000% * 0.0591% (0.18 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.60 +/- 0.31 0.000% * 0.0289% (0.09 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 36.38 +/- 3.58 0.000% * 0.1577% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HG2 MET 11 29.94 +/- 2.49 0.000% * 0.0500% (0.15 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 14 29.40 +/- 1.10 0.000% * 0.0455% (0.14 0.02 0.02) = 0.000% HA1 GLY 51 - HG2 MET 11 38.21 +/- 2.56 0.000% * 0.1216% (0.38 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 26.89 +/- 0.36 0.000% * 0.0153% (0.05 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 27.47 +/- 1.13 0.000% * 0.0129% (0.04 0.02 0.02) = 0.000% HA THR 39 - HB2 ARG+ 54 29.43 +/- 0.54 0.000% * 0.0153% (0.05 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 37.12 +/- 1.70 0.000% * 0.0313% (0.10 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 33.79 +/- 1.40 0.000% * 0.0165% (0.05 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.9, support = 3.28, residual support = 46.2: * O T QB MET 11 - HG2 MET 11 2.25 +/- 0.13 58.467% * 70.1669% (1.00 3.31 46.58) = 87.481% kept O T QG GLU- 14 - HB2 GLU- 14 2.42 +/- 0.14 38.826% * 14.4136% (0.21 3.21 46.05) = 11.934% kept T QG GLU- 15 - HB2 GLU- 14 5.19 +/- 1.03 2.140% * 12.7699% (0.27 2.22 1.26) = 0.583% T QG GLU- 15 - HG2 MET 11 11.03 +/- 2.79 0.378% * 0.3076% (0.73 0.02 0.02) = 0.002% T QB MET 11 - HB2 GLU- 14 9.14 +/- 2.21 0.158% * 0.1587% (0.37 0.02 0.02) = 0.001% T QG GLU- 14 - HG2 MET 11 10.34 +/- 1.87 0.016% * 0.2399% (0.57 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.85 +/- 1.86 0.006% * 0.0772% (0.18 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 MET 11 18.96 +/- 4.08 0.001% * 0.1590% (0.38 0.02 0.02) = 0.000% HG2 MET 92 - HB2 ARG+ 54 11.51 +/- 1.43 0.004% * 0.0154% (0.04 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.95 +/- 3.00 0.000% * 0.2062% (0.49 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 GLU- 14 17.23 +/- 2.42 0.000% * 0.0595% (0.14 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 18.00 +/- 1.59 0.000% * 0.0962% (0.23 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 14.29 +/- 0.70 0.001% * 0.0248% (0.06 0.02 0.02) = 0.000% QG GLU- 114 - HB2 ARG+ 54 14.48 +/- 0.67 0.001% * 0.0126% (0.03 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 26.47 +/- 3.21 0.000% * 0.2570% (0.61 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 14.42 +/- 0.41 0.001% * 0.0063% (0.01 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.58 +/- 0.63 0.000% * 0.0168% (0.04 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 GLU- 14 21.20 +/- 0.96 0.000% * 0.0396% (0.09 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 18.80 +/- 0.69 0.000% * 0.0199% (0.05 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 25.44 +/- 2.05 0.000% * 0.0652% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 11 29.66 +/- 2.68 0.000% * 0.1056% (0.25 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 32.89 +/- 3.07 0.000% * 0.1742% (0.41 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.85 +/- 0.60 0.000% * 0.0297% (0.07 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 ARG+ 54 20.05 +/- 0.94 0.000% * 0.0102% (0.02 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 23.95 +/- 1.40 0.000% * 0.0232% (0.05 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 25.91 +/- 2.28 0.000% * 0.0245% (0.06 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 14 28.80 +/- 1.53 0.000% * 0.0490% (0.12 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 14 30.01 +/- 1.77 0.000% * 0.0595% (0.14 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 11 35.55 +/- 2.70 0.000% * 0.1308% (0.31 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 32.96 +/- 3.37 0.000% * 0.0654% (0.15 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 11 38.70 +/- 3.37 0.000% * 0.1590% (0.38 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 32.71 +/- 1.85 0.000% * 0.0410% (0.10 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 ARG+ 54 36.18 +/- 0.92 0.000% * 0.0154% (0.04 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 9 (2.08, 2.08, 30.22 ppm): 3 diagonal assignments: * HG2 MET 11 - HG2 MET 11 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 10 (1.92, 2.08, 30.22 ppm): 21 chemical-shift based assignments, quality = 0.864, support = 3.79, residual support = 46.5: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.988% * 77.6881% (1.00 4.00 46.58) = 79.007% kept O T HB3 GLU- 14 - HB2 GLU- 14 1.75 +/- 0.00 49.989% * 20.6417% (0.35 3.00 46.05) = 20.993% kept T HB3 GLU- 14 - HG2 MET 11 10.53 +/- 2.47 0.012% * 0.3675% (0.95 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 GLU- 14 10.45 +/- 2.48 0.008% * 0.1455% (0.37 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ARG+ 54 9.33 +/- 0.31 0.002% * 0.0168% (0.04 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLU- 14 13.36 +/- 1.53 0.000% * 0.0255% (0.07 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 11 23.13 +/- 4.07 0.000% * 0.1199% (0.31 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 GLU- 14 18.17 +/- 2.27 0.000% * 0.0449% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 MET 11 20.23 +/- 3.38 0.000% * 0.0680% (0.18 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ARG+ 54 13.23 +/- 0.77 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 22.36 +/- 1.68 0.000% * 0.0999% (0.26 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 30.04 +/- 3.39 0.000% * 0.2668% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - HB2 ARG+ 54 19.25 +/- 0.58 0.000% * 0.0258% (0.07 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 24.08 +/- 1.44 0.000% * 0.0652% (0.17 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 31.57 +/- 2.54 0.000% * 0.1742% (0.45 0.02 0.02) = 0.000% T HB3 GLU- 14 - HB2 ARG+ 54 28.06 +/- 1.77 0.000% * 0.0355% (0.09 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLU- 14 30.01 +/- 1.37 0.000% * 0.0404% (0.10 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 ARG+ 54 25.78 +/- 0.78 0.000% * 0.0116% (0.03 0.02 0.02) = 0.000% HB2 MET 92 - HG2 MET 11 38.57 +/- 3.04 0.000% * 0.1080% (0.28 0.02 0.02) = 0.000% T HB3 GLN 30 - HB2 ARG+ 54 26.05 +/- 0.70 0.000% * 0.0066% (0.02 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 ARG+ 54 36.93 +/- 2.33 0.000% * 0.0376% (0.10 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.29, 1.92, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.893, support = 3.85, residual support = 45.0: * O T HA MET 11 - HG3 MET 11 3.09 +/- 0.76 44.709% * 64.8834% (1.00 4.00 46.58) = 85.422% kept O T HA GLU- 14 - HB3 GLU- 14 2.93 +/- 0.12 48.595% * 7.0011% (0.15 2.96 46.05) = 10.018% kept HA ALA 12 - HG3 MET 11 4.86 +/- 0.98 6.144% * 25.1906% (0.53 2.95 12.45) = 4.558% kept HA ALA 12 - HB3 GLU- 14 7.33 +/- 1.27 0.337% * 0.0606% (0.19 0.02 0.02) = 0.001% T HA MET 11 - HB3 GLU- 14 10.21 +/- 2.18 0.128% * 0.1152% (0.36 0.02 0.02) = 0.000% T HA GLU- 14 - HG3 MET 11 10.55 +/- 1.56 0.080% * 0.1334% (0.41 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 21.02 +/- 4.01 0.003% * 0.1579% (0.49 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 14 16.62 +/- 2.14 0.003% * 0.0561% (0.17 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 19.75 +/- 1.78 0.001% * 0.1149% (0.35 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 28.68 +/- 2.87 0.000% * 0.3237% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 24.24 +/- 2.04 0.000% * 0.1063% (0.33 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 31.00 +/- 3.82 0.000% * 0.2995% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 23.29 +/- 1.61 0.000% * 0.0652% (0.20 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 25.98 +/- 1.48 0.000% * 0.1129% (0.35 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 14 21.28 +/- 1.69 0.000% * 0.0178% (0.05 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 28.99 +/- 1.65 0.000% * 0.1129% (0.35 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 31.97 +/- 2.85 0.000% * 0.1837% (0.57 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 35.18 +/- 2.75 0.000% * 0.3180% (0.98 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 37.42 +/- 3.12 0.000% * 0.3180% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 28.83 +/- 1.71 0.000% * 0.0561% (0.17 0.02 0.02) = 0.000% HA ALA 57 - HG3 MET 11 30.23 +/- 2.38 0.000% * 0.0501% (0.15 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 36.62 +/- 3.35 0.000% * 0.1579% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 14 29.24 +/- 1.65 0.000% * 0.0432% (0.13 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 MET 11 38.50 +/- 2.45 0.000% * 0.1218% (0.38 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.83, support = 3.29, residual support = 46.5: * O T QB MET 11 - HG3 MET 11 2.49 +/- 0.12 41.225% * 81.2660% (1.00 3.31 46.58) = 78.674% kept O T QG GLU- 14 - HB3 GLU- 14 2.36 +/- 0.14 57.367% * 15.8263% (0.20 3.21 46.05) = 21.321% kept T QG GLU- 15 - HB3 GLU- 14 4.97 +/- 0.70 0.956% * 0.1265% (0.26 0.02 1.26) = 0.003% T QB MET 11 - HB3 GLU- 14 9.14 +/- 2.28 0.309% * 0.1742% (0.36 0.02 0.02) = 0.001% T QG GLU- 15 - HG3 MET 11 11.22 +/- 2.50 0.106% * 0.3563% (0.73 0.02 0.02) = 0.001% T QG GLU- 14 - HG3 MET 11 10.31 +/- 1.83 0.018% * 0.2778% (0.57 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 12.47 +/- 2.05 0.017% * 0.0848% (0.17 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 MET 11 19.08 +/- 3.72 0.001% * 0.1842% (0.38 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 17.65 +/- 1.99 0.001% * 0.1057% (0.22 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 21.20 +/- 2.75 0.000% * 0.2388% (0.49 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB3 GLU- 14 16.86 +/- 2.09 0.001% * 0.0654% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 26.73 +/- 3.05 0.000% * 0.2976% (0.61 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 GLU- 14 21.02 +/- 1.45 0.000% * 0.0434% (0.09 0.02 0.02) = 0.000% QG GLN 90 - HB3 GLU- 14 25.19 +/- 2.32 0.000% * 0.0716% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 MET 11 29.86 +/- 2.60 0.000% * 0.1224% (0.25 0.02 0.02) = 0.000% QG GLN 90 - HG3 MET 11 33.13 +/- 3.03 0.000% * 0.2017% (0.41 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 14 25.57 +/- 2.41 0.000% * 0.0269% (0.05 0.02 0.02) = 0.000% QG GLU- 114 - HB3 GLU- 14 28.47 +/- 1.86 0.000% * 0.0538% (0.11 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 14 29.74 +/- 1.77 0.000% * 0.0654% (0.13 0.02 0.02) = 0.000% QG GLU- 114 - HG3 MET 11 35.84 +/- 2.58 0.000% * 0.1514% (0.31 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 MET 11 33.29 +/- 3.16 0.000% * 0.0757% (0.15 0.02 0.02) = 0.000% HG2 MET 92 - HG3 MET 11 38.99 +/- 3.32 0.000% * 0.1842% (0.38 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 14 (2.08, 1.92, 30.22 ppm): 16 chemical-shift based assignments, quality = 0.864, support = 3.79, residual support = 46.5: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.989% * 77.3682% (1.00 4.00 46.58) = 79.007% kept O T HB2 GLU- 14 - HB3 GLU- 14 1.75 +/- 0.00 49.990% * 20.5567% (0.35 3.00 46.05) = 20.993% kept T HB2 GLU- 14 - HG3 MET 11 10.45 +/- 2.48 0.008% * 0.3860% (1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 GLU- 14 10.53 +/- 2.47 0.012% * 0.1373% (0.36 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 GLU- 14 13.72 +/- 2.61 0.001% * 0.0382% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 MET 11 18.81 +/- 3.65 0.000% * 0.1076% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 25.12 +/- 1.72 0.000% * 0.1346% (0.35 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLU- 14 24.30 +/- 1.85 0.000% * 0.0565% (0.15 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 27.82 +/- 1.65 0.000% * 0.1346% (0.35 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 MET 11 33.42 +/- 2.39 0.000% * 0.3792% (0.98 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 MET 11 37.13 +/- 2.52 0.000% * 0.3792% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 MET 11 33.54 +/- 2.58 0.000% * 0.1590% (0.41 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLU- 14 28.06 +/- 1.77 0.000% * 0.0241% (0.06 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 MET 11 36.93 +/- 2.33 0.000% * 0.0678% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLU- 14 30.93 +/- 1.93 0.000% * 0.0186% (0.05 0.02 0.02) = 0.000% HB VAL 108 - HG3 MET 11 39.43 +/- 2.97 0.000% * 0.0524% (0.14 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.92, 1.92, 30.22 ppm): 2 diagonal assignments: * HG3 MET 11 - HG3 MET 11 (1.00) kept HB3 GLU- 14 - HB3 GLU- 14 (0.34) kept Peak 16 (4.29, 2.29, 36.10 ppm): 48 chemical-shift based assignments, quality = 0.828, support = 3.4, residual support = 46.5: * O T HA MET 11 - QB MET 11 2.36 +/- 0.16 35.153% * 82.5691% (1.00 3.37 46.58) = 80.164% kept O T HA GLU- 14 - QG GLU- 14 2.13 +/- 0.12 62.638% * 11.4591% (0.13 3.51 46.05) = 19.824% kept HA ALA 12 - QB MET 11 4.04 +/- 0.32 1.551% * 0.2576% (0.53 0.02 12.45) = 0.011% T HA GLU- 14 - QG GLU- 15 5.04 +/- 0.55 0.526% * 0.0485% (0.10 0.02 1.26) = 0.001% T HA GLU- 14 - QB MET 11 9.07 +/- 1.39 0.028% * 0.2013% (0.41 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 14 7.32 +/- 0.79 0.045% * 0.0836% (0.17 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 10.94 +/- 1.88 0.015% * 0.1180% (0.24 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 10.13 +/- 1.55 0.011% * 0.1589% (0.32 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.99 +/- 1.14 0.015% * 0.0621% (0.13 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 10.87 +/- 1.62 0.006% * 0.0574% (0.12 0.02 0.02) = 0.000% HA THR 39 - HG3 GLU- 36 9.97 +/- 1.28 0.008% * 0.0297% (0.06 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 18.51 +/- 3.22 0.001% * 0.2383% (0.49 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.41 +/- 0.84 0.000% * 0.1178% (0.24 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 17.37 +/- 1.51 0.000% * 0.1585% (0.32 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 15.96 +/- 1.78 0.001% * 0.0773% (0.16 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 18.30 +/- 1.39 0.000% * 0.1089% (0.22 0.02 0.02) = 0.000% HA MET 11 - HG3 GLU- 36 18.83 +/- 3.17 0.000% * 0.0610% (0.12 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 25.42 +/- 2.52 0.000% * 0.4885% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 GLU- 36 17.86 +/- 0.62 0.000% * 0.0563% (0.12 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 27.50 +/- 3.32 0.000% * 0.4519% (0.92 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 22.23 +/- 1.74 0.000% * 0.1467% (0.30 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 20.33 +/- 1.10 0.000% * 0.0899% (0.18 0.02 0.02) = 0.000% HA ALA 12 - HG3 GLU- 36 19.02 +/- 2.94 0.000% * 0.0321% (0.07 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.67 +/- 1.24 0.000% * 0.1557% (0.32 0.02 0.02) = 0.000% HA GLU- 14 - HG3 GLU- 36 18.28 +/- 2.28 0.000% * 0.0251% (0.05 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.41 +/- 0.66 0.000% * 0.1157% (0.24 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 14 18.12 +/- 1.27 0.000% * 0.0245% (0.05 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 21.02 +/- 0.88 0.000% * 0.0668% (0.14 0.02 0.02) = 0.000% T HA GLU- 79 - QB MET 11 28.65 +/- 2.64 0.000% * 0.2772% (0.57 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 15 17.43 +/- 0.65 0.000% * 0.0182% (0.04 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.39 +/- 2.56 0.000% * 0.4798% (0.98 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.84 +/- 1.40 0.000% * 0.1557% (0.32 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 24.56 +/- 1.12 0.000% * 0.1157% (0.24 0.02 0.02) = 0.000% HA ASP- 44 - HG3 GLU- 36 22.36 +/- 0.67 0.000% * 0.0609% (0.12 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 33.42 +/- 2.98 0.000% * 0.4798% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 24.15 +/- 1.26 0.000% * 0.0574% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 25.98 +/- 1.49 0.000% * 0.0773% (0.16 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 14 25.03 +/- 1.25 0.000% * 0.0596% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 32.71 +/- 3.19 0.000% * 0.2383% (0.49 0.02 0.02) = 0.000% HA ALA 57 - QB MET 11 26.74 +/- 1.89 0.000% * 0.0755% (0.15 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 15 25.39 +/- 0.53 0.000% * 0.0443% (0.09 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 36 27.09 +/- 0.68 0.000% * 0.0598% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - HG3 GLU- 36 24.31 +/- 0.87 0.000% * 0.0297% (0.06 0.02 0.02) = 0.000% HA1 GLY 51 - QB MET 11 34.22 +/- 2.00 0.000% * 0.1837% (0.38 0.02 0.02) = 0.000% HB THR 77 - HG3 GLU- 36 29.10 +/- 0.42 0.000% * 0.0598% (0.12 0.02 0.02) = 0.000% T HA GLU- 79 - HG3 GLU- 36 26.90 +/- 0.64 0.000% * 0.0345% (0.07 0.02 0.02) = 0.000% HA ALA 57 - HG3 GLU- 36 28.73 +/- 1.01 0.000% * 0.0094% (0.02 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 GLU- 36 36.62 +/- 0.67 0.000% * 0.0229% (0.05 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.883, support = 3.29, residual support = 46.5: * O T HG2 MET 11 - QB MET 11 2.25 +/- 0.13 58.438% * 73.7281% (1.00 3.31 46.58) = 82.753% kept O T HB2 GLU- 14 - QG GLU- 14 2.42 +/- 0.14 38.807% * 23.1308% (0.32 3.21 46.05) = 17.241% kept T HB2 GLU- 14 - QG GLU- 15 5.19 +/- 1.03 2.140% * 0.1071% (0.24 0.02 1.26) = 0.004% T HB2 GLU- 14 - QB MET 11 9.14 +/- 2.21 0.158% * 0.4442% (1.00 0.02 0.02) = 0.001% T HG2 MET 11 - QG GLU- 15 11.03 +/- 2.79 0.378% * 0.1073% (0.24 0.02 0.02) = 0.001% T HG2 MET 11 - QG GLU- 14 10.34 +/- 1.87 0.016% * 0.1445% (0.32 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 15 8.47 +/- 1.93 0.054% * 0.0298% (0.07 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 14 12.51 +/- 2.63 0.007% * 0.0402% (0.09 0.02 0.02) = 0.000% HB2 PRO 68 - QB MET 11 16.20 +/- 2.90 0.001% * 0.1238% (0.28 0.02 0.02) = 0.000% T HG2 MET 11 - HG3 GLU- 36 18.96 +/- 4.08 0.001% * 0.0555% (0.12 0.02 0.02) = 0.000% T HB2 GLU- 14 - HG3 GLU- 36 17.23 +/- 2.42 0.000% * 0.0553% (0.12 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 20.31 +/- 0.83 0.000% * 0.1052% (0.24 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 21.62 +/- 1.37 0.000% * 0.1416% (0.32 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 24.03 +/- 1.43 0.000% * 0.1416% (0.32 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 14 21.04 +/- 1.32 0.000% * 0.0594% (0.13 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 15 20.12 +/- 0.89 0.000% * 0.0441% (0.10 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 29.50 +/- 1.83 0.000% * 0.4364% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 23.58 +/- 0.56 0.000% * 0.1052% (0.24 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 GLU- 36 18.62 +/- 1.99 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 33.00 +/- 2.10 0.000% * 0.4364% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - QB MET 11 29.77 +/- 2.25 0.000% * 0.1830% (0.41 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 14 23.95 +/- 1.40 0.000% * 0.0253% (0.06 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 15 23.85 +/- 0.60 0.000% * 0.0188% (0.04 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QB MET 11 32.71 +/- 1.85 0.000% * 0.0780% (0.18 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 15 25.02 +/- 1.18 0.000% * 0.0145% (0.03 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 GLU- 36 31.82 +/- 1.08 0.000% * 0.0544% (0.12 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 14 27.46 +/- 1.51 0.000% * 0.0196% (0.04 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 GLU- 36 33.08 +/- 0.54 0.000% * 0.0544% (0.12 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 GLU- 36 29.01 +/- 0.74 0.000% * 0.0228% (0.05 0.02 0.02) = 0.000% HB VAL 108 - QB MET 11 35.01 +/- 2.58 0.000% * 0.0602% (0.14 0.02 0.02) = 0.000% HB VAL 108 - HG3 GLU- 36 30.02 +/- 0.81 0.000% * 0.0075% (0.02 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 GLU- 36 36.18 +/- 0.92 0.000% * 0.0097% (0.02 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.92, 2.29, 36.10 ppm): 28 chemical-shift based assignments, quality = 0.797, support = 3.28, residual support = 46.4: * O T HG3 MET 11 - QB MET 11 2.49 +/- 0.12 41.221% * 75.2581% (1.00 3.31 46.58) = 70.722% kept O T HB3 GLU- 14 - QG GLU- 14 2.36 +/- 0.14 57.362% * 22.3842% (0.31 3.21 46.05) = 29.272% kept T HB3 GLU- 14 - QB MET 11 9.14 +/- 2.28 0.309% * 0.4298% (0.95 0.02 0.02) = 0.003% T HB3 GLU- 14 - QG GLU- 15 4.97 +/- 0.70 0.956% * 0.1036% (0.23 0.02 1.26) = 0.002% T HG3 MET 11 - QG GLU- 15 11.22 +/- 2.50 0.106% * 0.1095% (0.24 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 14 10.31 +/- 1.83 0.018% * 0.1475% (0.32 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 15 10.21 +/- 1.13 0.011% * 0.0192% (0.04 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.75 +/- 1.51 0.006% * 0.0338% (0.07 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 14 12.22 +/- 1.55 0.004% * 0.0258% (0.06 0.02 0.02) = 0.000% HB3 GLN 30 - QB MET 11 18.19 +/- 3.04 0.001% * 0.0796% (0.18 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 20.60 +/- 3.10 0.000% * 0.1402% (0.31 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 16.59 +/- 1.70 0.001% * 0.0455% (0.10 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 GLU- 36 19.08 +/- 3.72 0.001% * 0.0566% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 GLU- 36 12.11 +/- 0.69 0.003% * 0.0099% (0.02 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.09 +/- 1.05 0.000% * 0.0752% (0.17 0.02 0.02) = 0.000% T HB3 GLU- 14 - HG3 GLU- 36 16.86 +/- 2.09 0.001% * 0.0536% (0.12 0.02 0.02) = 0.000% HB2 LEU 40 - HG3 GLU- 36 13.95 +/- 1.17 0.001% * 0.0175% (0.04 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.70 +/- 1.69 0.000% * 0.1013% (0.22 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 26.92 +/- 2.88 0.000% * 0.3121% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 19.08 +/- 0.80 0.000% * 0.0491% (0.11 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 20.48 +/- 1.36 0.000% * 0.0661% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - HG3 GLU- 36 20.68 +/- 0.41 0.000% * 0.0389% (0.09 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 28.09 +/- 1.80 0.000% * 0.2037% (0.45 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 25.99 +/- 1.41 0.000% * 0.0410% (0.09 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.90 +/- 0.76 0.000% * 0.0305% (0.07 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 34.56 +/- 2.50 0.000% * 0.1263% (0.28 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 GLU- 36 30.94 +/- 1.23 0.000% * 0.0254% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HG3 GLU- 36 32.19 +/- 0.41 0.000% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 26 (4.31, 4.31, 53.06 ppm): 1 diagonal assignment: * HA ALA 12 - HA ALA 12 (0.75) kept Peak 27 (1.39, 4.31, 53.06 ppm): 13 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 12.3: * O T QB ALA 12 - HA ALA 12 2.13 +/- 0.02 99.998% * 92.4662% (0.82 2.00 12.30) = 100.000% kept HG3 LYS+ 33 - HA ALA 12 16.14 +/- 2.57 0.001% * 0.9247% (0.82 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 20.08 +/- 2.36 0.000% * 0.8165% (0.72 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 12 19.50 +/- 1.53 0.000% * 0.8766% (0.78 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 21.83 +/- 2.14 0.000% * 0.8766% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 20.68 +/- 1.74 0.000% * 0.4382% (0.39 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 23.51 +/- 2.56 0.000% * 0.7098% (0.63 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 32.38 +/- 3.36 0.000% * 0.7827% (0.69 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 12 27.41 +/- 2.60 0.000% * 0.2718% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 32.16 +/- 2.92 0.000% * 0.5929% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 12 32.68 +/- 2.95 0.000% * 0.4019% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 37.64 +/- 1.72 0.000% * 0.7098% (0.63 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 12 31.02 +/- 1.94 0.000% * 0.1323% (0.12 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.31, 1.39, 19.22 ppm): 9 chemical-shift based assignments, quality = 0.82, support = 2.0, residual support = 12.3: * O T HA ALA 12 - QB ALA 12 2.13 +/- 0.02 96.908% * 95.7393% (0.82 2.00 12.30) = 99.989% kept HA MET 11 - QB ALA 12 3.88 +/- 0.27 2.889% * 0.2752% (0.24 0.02 12.45) = 0.009% HA GLU- 14 - QB ALA 12 6.05 +/- 0.39 0.202% * 1.0441% (0.89 0.02 0.02) = 0.002% HA LEU 104 - QB ALA 12 26.01 +/- 2.35 0.000% * 1.0441% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 12 21.80 +/- 1.65 0.000% * 0.2457% (0.21 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 28.80 +/- 2.54 0.000% * 0.9898% (0.85 0.02 0.02) = 0.000% HA TRP 87 - QB ALA 12 26.93 +/- 2.35 0.000% * 0.2752% (0.24 0.02 0.02) = 0.000% HB THR 77 - QB ALA 12 26.99 +/- 1.67 0.000% * 0.1933% (0.17 0.02 0.02) = 0.000% HA SER 85 - QB ALA 12 29.22 +/- 2.25 0.000% * 0.1933% (0.17 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 29 (1.39, 1.39, 19.22 ppm): 1 diagonal assignment: * QB ALA 12 - QB ALA 12 (0.89) kept Peak 30 (4.41, 4.41, 58.75 ppm): 3 diagonal assignments: * HA SER 13 - HA SER 13 (1.00) kept HA THR 46 - HA THR 46 (0.39) kept HA SER 37 - HA SER 37 (0.30) kept Peak 31 (3.86, 4.41, 58.75 ppm): 24 chemical-shift based assignments, quality = 0.929, support = 1.99, residual support = 10.0: * O T QB SER 13 - HA SER 13 2.45 +/- 0.14 77.764% * 58.1010% (1.00 1.93 7.45) = 85.621% kept O T HB3 SER 37 - HA SER 37 3.05 +/- 0.01 21.607% * 35.1089% (0.51 2.31 25.43) = 14.376% kept HB THR 39 - HA SER 37 5.87 +/- 0.25 0.450% * 0.3205% (0.53 0.02 2.92) = 0.003% HD3 PRO 52 - HA THR 46 7.48 +/- 0.38 0.109% * 0.1241% (0.21 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.45 +/- 0.66 0.026% * 0.3442% (0.57 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 15.66 +/- 3.01 0.007% * 0.5687% (0.95 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 15.43 +/- 3.40 0.012% * 0.3212% (0.53 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 15.92 +/- 2.78 0.005% * 0.5998% (1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 13 15.01 +/- 2.78 0.006% * 0.1671% (0.28 0.02 0.02) = 0.000% HA GLN 30 - HA SER 37 10.98 +/- 0.48 0.010% * 0.0893% (0.15 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.16 +/- 0.30 0.002% * 0.2207% (0.37 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 16.85 +/- 0.63 0.001% * 0.3156% (0.52 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.21 +/- 0.41 0.000% * 0.3630% (0.60 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 23.35 +/- 1.13 0.000% * 0.3638% (0.61 0.02 0.02) = 0.000% HA GLN 30 - HA THR 46 19.34 +/- 0.54 0.000% * 0.1012% (0.17 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.71 +/- 0.39 0.000% * 0.3442% (0.57 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 25.33 +/- 0.99 0.000% * 0.2786% (0.46 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 24.40 +/- 0.34 0.000% * 0.1948% (0.32 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 26.51 +/- 0.41 0.000% * 0.3039% (0.51 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 29.64 +/- 2.27 0.000% * 0.5215% (0.87 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 31.04 +/- 1.78 0.000% * 0.5687% (0.95 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 29.29 +/- 1.54 0.000% * 0.3646% (0.61 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 13 32.41 +/- 1.07 0.000% * 0.2051% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 37 33.97 +/- 0.57 0.000% * 0.1096% (0.18 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 32 (4.41, 3.86, 64.22 ppm): 22 chemical-shift based assignments, quality = 0.93, support = 1.99, residual support = 10.1: * O T HA SER 13 - QB SER 13 2.45 +/- 0.14 77.582% * 57.1329% (1.00 1.93 7.45) = 85.049% kept O T HA SER 37 - HB3 SER 37 3.05 +/- 0.01 21.552% * 36.1414% (0.53 2.31 25.43) = 14.946% kept HA GLU- 15 - QB SER 13 6.96 +/- 0.86 0.220% * 0.5911% (1.00 0.02 0.02) = 0.002% HA ASN 35 - HB3 SER 37 5.76 +/- 0.17 0.479% * 0.1230% (0.21 0.02 0.02) = 0.001% HA LEU 40 - HB3 SER 37 7.76 +/- 0.19 0.080% * 0.5226% (0.88 0.02 0.02) = 0.001% T HA SER 37 - QB SER 13 15.43 +/- 3.40 0.012% * 0.3347% (0.57 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 15.66 +/- 3.01 0.007% * 0.5525% (0.93 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 11.06 +/- 0.83 0.011% * 0.3347% (0.57 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 12.51 +/- 1.39 0.006% * 0.5525% (0.93 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 SER 37 8.71 +/- 0.53 0.044% * 0.0748% (0.13 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 18.32 +/- 3.00 0.002% * 0.5592% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.48 +/- 0.77 0.001% * 0.3128% (0.53 0.02 0.02) = 0.000% HA ASN 35 - QB SER 13 18.80 +/- 3.37 0.002% * 0.1316% (0.22 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 21.50 +/- 1.19 0.000% * 0.5898% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB SER 13 20.28 +/- 3.19 0.001% * 0.0800% (0.14 0.02 0.02) = 0.000% HA LEU 123 - HB3 SER 37 20.01 +/- 1.08 0.000% * 0.1885% (0.32 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 24.36 +/- 0.59 0.000% * 0.5513% (0.93 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 23.35 +/- 1.13 0.000% * 0.3824% (0.65 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.71 +/- 0.39 0.000% * 0.3574% (0.60 0.02 0.02) = 0.000% HA LEU 123 - QB SER 13 23.29 +/- 1.81 0.000% * 0.2016% (0.34 0.02 0.02) = 0.000% HA ILE 56 - QB SER 13 24.85 +/- 1.17 0.000% * 0.1474% (0.25 0.02 0.02) = 0.000% HA ILE 56 - HB3 SER 37 25.24 +/- 0.44 0.000% * 0.1378% (0.23 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.944, support = 3.05, residual support = 46.1: * O T HB2 GLU- 14 - HA GLU- 14 2.78 +/- 0.14 83.681% * 63.8135% (1.00 2.96 46.05) = 90.758% kept O T HG2 MET 11 - HA MET 11 3.75 +/- 0.33 16.088% * 33.7987% (0.39 4.00 46.58) = 9.241% kept T HG2 MET 11 - HA GLU- 14 10.49 +/- 1.66 0.067% * 0.4306% (1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA MET 11 10.18 +/- 2.06 0.141% * 0.1694% (0.39 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 12.97 +/- 2.51 0.016% * 0.1332% (0.31 0.02 0.02) = 0.000% QB GLN 32 - HA GLU- 14 16.08 +/- 1.63 0.003% * 0.0666% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 18.55 +/- 2.47 0.002% * 0.0523% (0.12 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 24.43 +/- 0.99 0.000% * 0.4278% (0.99 0.02 0.02) = 0.000% QB GLN 32 - HA MET 11 18.53 +/- 2.63 0.002% * 0.0261% (0.06 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 27.85 +/- 1.37 0.000% * 0.4278% (0.99 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 24.37 +/- 1.05 0.000% * 0.1620% (0.38 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 27.47 +/- 1.13 0.000% * 0.0666% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 33.57 +/- 1.68 0.000% * 0.1679% (0.39 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 37.33 +/- 1.92 0.000% * 0.1679% (0.39 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 33.71 +/- 2.03 0.000% * 0.0636% (0.15 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 37.12 +/- 1.70 0.000% * 0.0261% (0.06 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 36 (2.27, 4.31, 56.62 ppm): 18 chemical-shift based assignments, quality = 0.917, support = 3.49, residual support = 46.1: * O T QG GLU- 14 - HA GLU- 14 2.13 +/- 0.12 63.736% * 79.3766% (1.00 3.51 46.05) = 89.319% kept O T QB MET 11 - HA MET 11 2.36 +/- 0.16 35.669% * 16.9535% (0.22 3.37 46.58) = 10.676% kept T QG GLU- 15 - HA GLU- 14 5.04 +/- 0.55 0.535% * 0.4366% (0.97 0.02 1.26) = 0.004% T QB MET 11 - HA GLU- 14 9.07 +/- 1.39 0.028% * 0.2561% (0.57 0.02 0.02) = 0.000% T QG GLU- 15 - HA MET 11 10.94 +/- 1.88 0.016% * 0.1713% (0.38 0.02 0.02) = 0.000% T QG GLU- 14 - HA MET 11 10.13 +/- 1.55 0.011% * 0.1775% (0.39 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 14 12.60 +/- 1.57 0.004% * 0.4484% (0.99 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA GLU- 14 17.82 +/- 1.49 0.000% * 0.4514% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 14 16.19 +/- 1.77 0.000% * 0.1396% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 11 21.23 +/- 2.11 0.000% * 0.1760% (0.39 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 11 20.43 +/- 3.10 0.000% * 0.0548% (0.12 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 25.93 +/- 2.01 0.000% * 0.4366% (0.97 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 25.17 +/- 1.89 0.000% * 0.3108% (0.69 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 11 26.81 +/- 2.44 0.000% * 0.1771% (0.39 0.02 0.02) = 0.000% QG GLN 90 - HA MET 11 33.27 +/- 2.99 0.000% * 0.1713% (0.38 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 14 30.77 +/- 1.81 0.000% * 0.1007% (0.22 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 11 33.38 +/- 2.25 0.000% * 0.1220% (0.27 0.02 0.02) = 0.000% HG3 MET 92 - HA MET 11 40.00 +/- 2.70 0.000% * 0.0395% (0.09 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.95, support = 2.95, residual support = 45.3: * O T HA GLU- 14 - HB2 GLU- 14 2.78 +/- 0.14 79.670% * 61.9909% (1.00 2.96 46.05) = 94.435% kept O T HA MET 11 - HG2 MET 11 3.75 +/- 0.33 15.468% * 12.9094% (0.15 4.00 46.58) = 3.818% kept HA ALA 12 - HG2 MET 11 5.13 +/- 0.99 4.102% * 22.2072% (0.37 2.89 12.45) = 1.742% HA ALA 12 - HB2 GLU- 14 7.28 +/- 1.29 0.551% * 0.4110% (0.98 0.02 0.02) = 0.004% T HA MET 11 - HB2 GLU- 14 10.18 +/- 2.06 0.136% * 0.1724% (0.41 0.02 0.02) = 0.000% T HA GLU- 14 - HG2 MET 11 10.49 +/- 1.66 0.065% * 0.1570% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 20.11 +/- 1.46 0.001% * 0.1574% (0.38 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.92 +/- 0.37 0.003% * 0.0231% (0.06 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 26.76 +/- 2.17 0.000% * 0.3357% (0.80 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.28 +/- 0.83 0.002% * 0.0190% (0.05 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 29.18 +/- 1.58 0.000% * 0.4156% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 24.70 +/- 2.10 0.000% * 0.0933% (0.22 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 26.23 +/- 0.92 0.000% * 0.1294% (0.31 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 32.25 +/- 4.03 0.000% * 0.1257% (0.30 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 29.30 +/- 1.37 0.000% * 0.1294% (0.31 0.02 0.02) = 0.000% HA TRP 87 - HB2 GLU- 14 26.80 +/- 1.62 0.000% * 0.0567% (0.14 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 28.40 +/- 3.02 0.000% * 0.0589% (0.14 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 26.89 +/- 0.36 0.000% * 0.0611% (0.15 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 27.47 +/- 1.13 0.000% * 0.0617% (0.15 0.02 0.02) = 0.000% HA LEU 104 - HB2 ARG+ 54 26.67 +/- 0.23 0.000% * 0.0494% (0.12 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.47 +/- 0.39 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 30.73 +/- 4.10 0.000% * 0.0350% (0.08 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 36.38 +/- 3.58 0.000% * 0.1556% (0.37 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.60 +/- 0.31 0.000% * 0.0137% (0.03 0.02 0.02) = 0.000% HA TRP 87 - HB2 ARG+ 54 23.95 +/- 0.38 0.000% * 0.0083% (0.02 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 33.79 +/- 1.40 0.000% * 0.0604% (0.14 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 34.93 +/- 2.88 0.000% * 0.0485% (0.12 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 37.17 +/- 3.30 0.000% * 0.0485% (0.12 0.02 0.02) = 0.000% HA TRP 87 - HG2 MET 11 34.13 +/- 3.55 0.000% * 0.0212% (0.05 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 37.12 +/- 1.70 0.000% * 0.0253% (0.06 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.809, support = 3.21, residual support = 45.0: * O T QG GLU- 14 - HB2 GLU- 14 2.42 +/- 0.14 38.827% * 51.6678% (1.00 3.21 46.05) = 73.191% kept O T QB MET 11 - HG2 MET 11 2.25 +/- 0.13 58.468% * 11.3058% (0.21 3.31 46.58) = 24.117% kept T QG GLU- 15 - HB2 GLU- 14 5.19 +/- 1.03 2.140% * 34.4433% (0.97 2.22 1.26) = 2.689% kept T QG GLU- 15 - HG2 MET 11 11.03 +/- 2.79 0.378% * 0.1164% (0.36 0.02 0.02) = 0.002% T QB MET 11 - HB2 GLU- 14 9.14 +/- 2.21 0.158% * 0.1823% (0.57 0.02 0.02) = 0.001% T QG GLU- 14 - HG2 MET 11 10.34 +/- 1.87 0.016% * 0.1206% (0.37 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.85 +/- 1.86 0.006% * 0.3191% (0.99 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 14 14.66 +/- 1.72 0.001% * 0.0994% (0.31 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 18.00 +/- 1.59 0.000% * 0.3213% (1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 14.29 +/- 0.70 0.001% * 0.0472% (0.15 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 14.42 +/- 0.41 0.001% * 0.0325% (0.10 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ARG+ 54 12.19 +/- 1.04 0.003% * 0.0105% (0.03 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.95 +/- 3.00 0.000% * 0.1195% (0.37 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.58 +/- 0.63 0.000% * 0.0457% (0.14 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 25.44 +/- 2.05 0.000% * 0.3107% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HG2 MET 11 20.43 +/- 3.48 0.000% * 0.0372% (0.12 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 18.80 +/- 0.69 0.000% * 0.0469% (0.15 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 25.91 +/- 2.28 0.000% * 0.2212% (0.69 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 26.47 +/- 3.21 0.000% * 0.1203% (0.37 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 23.95 +/- 1.40 0.000% * 0.0473% (0.15 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.85 +/- 0.60 0.000% * 0.0457% (0.14 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 32.89 +/- 3.07 0.000% * 0.1164% (0.36 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 14 30.83 +/- 1.74 0.000% * 0.0717% (0.22 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 32.96 +/- 3.37 0.000% * 0.0828% (0.26 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 32.71 +/- 1.85 0.000% * 0.0268% (0.08 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ARG+ 54 30.36 +/- 0.79 0.000% * 0.0146% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HG2 MET 11 39.50 +/- 3.31 0.000% * 0.0268% (0.08 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.31, 2.27, 36.31 ppm): 30 chemical-shift based assignments, quality = 0.942, support = 3.5, residual support = 46.1: * O T HA GLU- 14 - QG GLU- 14 2.13 +/- 0.12 62.649% * 83.9404% (1.00 3.51 46.05) = 93.277% kept O T HA MET 11 - QB MET 11 2.36 +/- 0.16 35.158% * 10.7658% (0.13 3.37 46.58) = 6.714% kept HA ALA 12 - QB MET 11 4.04 +/- 0.32 1.551% * 0.1522% (0.32 0.02 12.45) = 0.004% T HA GLU- 14 - QG GLU- 15 5.04 +/- 0.55 0.527% * 0.4209% (0.88 0.02 1.26) = 0.004% HA ALA 12 - QG GLU- 14 7.32 +/- 0.79 0.045% * 0.4689% (0.98 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.99 +/- 1.14 0.015% * 0.4126% (0.86 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 9.07 +/- 1.39 0.028% * 0.1553% (0.32 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 10.94 +/- 1.88 0.015% * 0.1731% (0.36 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 10.13 +/- 1.55 0.011% * 0.1967% (0.41 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.41 +/- 0.84 0.000% * 0.1580% (0.33 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 17.37 +/- 1.51 0.000% * 0.1796% (0.38 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 19.74 +/- 1.40 0.000% * 0.3371% (0.70 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 18.30 +/- 1.39 0.000% * 0.0937% (0.20 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 24.09 +/- 1.70 0.000% * 0.3831% (0.80 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 24.15 +/- 1.26 0.000% * 0.4172% (0.87 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 25.98 +/- 1.49 0.000% * 0.4742% (0.99 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.67 +/- 1.24 0.000% * 0.1477% (0.31 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 22.23 +/- 1.74 0.000% * 0.1065% (0.22 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.41 +/- 0.66 0.000% * 0.1299% (0.27 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 24.56 +/- 1.12 0.000% * 0.1299% (0.27 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 15 21.53 +/- 1.24 0.000% * 0.0570% (0.12 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.84 +/- 1.40 0.000% * 0.1477% (0.31 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 14 23.83 +/- 1.52 0.000% * 0.0647% (0.14 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 28.79 +/- 3.10 0.000% * 0.1243% (0.26 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 25.42 +/- 2.52 0.000% * 0.0583% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 32.71 +/- 3.19 0.000% * 0.1539% (0.32 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 27.50 +/- 3.32 0.000% * 0.0346% (0.07 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.39 +/- 2.56 0.000% * 0.0479% (0.10 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 33.42 +/- 2.98 0.000% * 0.0479% (0.10 0.02 0.02) = 0.000% HA TRP 87 - QB MET 11 30.65 +/- 3.10 0.000% * 0.0210% (0.04 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.27, 2.27, 36.31 ppm): 3 diagonal assignments: * QG GLU- 14 - QG GLU- 14 (1.00) kept QG GLU- 15 - QG GLU- 15 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 45 (1.92, 2.27, 36.31 ppm): 18 chemical-shift based assignments, quality = 0.871, support = 3.23, residual support = 46.1: * O T HB3 GLU- 14 - QG GLU- 14 2.36 +/- 0.14 57.374% * 73.5309% (1.00 3.21 46.05) = 81.446% kept O T HG3 MET 11 - QB MET 11 2.49 +/- 0.12 41.229% * 23.2978% (0.31 3.31 46.58) = 18.544% kept T HB3 GLU- 14 - QG GLU- 15 4.97 +/- 0.70 0.956% * 0.4032% (0.88 0.02 1.26) = 0.007% T HB3 GLU- 14 - QB MET 11 9.14 +/- 2.28 0.309% * 0.1487% (0.32 0.02 0.02) = 0.001% T HG3 MET 11 - QG GLU- 15 11.22 +/- 2.50 0.106% * 0.3814% (0.83 0.02 0.02) = 0.001% T HG3 MET 11 - QG GLU- 14 10.31 +/- 1.83 0.018% * 0.4335% (0.95 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.75 +/- 1.51 0.006% * 0.1962% (0.43 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 16.59 +/- 1.70 0.001% * 0.2230% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.09 +/- 1.05 0.000% * 0.3497% (0.76 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.70 +/- 1.69 0.000% * 0.3975% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 19.08 +/- 0.80 0.000% * 0.1121% (0.24 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 20.48 +/- 1.36 0.000% * 0.1274% (0.28 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 20.60 +/- 3.10 0.000% * 0.0724% (0.16 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 26.92 +/- 2.88 0.000% * 0.1290% (0.28 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.90 +/- 0.76 0.000% * 0.0622% (0.14 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 25.99 +/- 1.41 0.000% * 0.0707% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 28.09 +/- 1.80 0.000% * 0.0413% (0.09 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 34.56 +/- 2.50 0.000% * 0.0229% (0.05 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 50 (4.41, 4.41, 56.54 ppm): 3 diagonal assignments: * HA GLU- 15 - HA GLU- 15 (1.00) kept HA LEU 40 - HA LEU 40 (0.76) kept HA ASN 35 - HA ASN 35 (0.04) kept Peak 51 (2.27, 4.41, 56.54 ppm): 27 chemical-shift based assignments, quality = 0.999, support = 1.95, residual support = 8.87: * O T QG GLU- 15 - HA GLU- 15 2.20 +/- 0.32 97.309% * 39.5436% (1.00 1.92 9.16) = 96.362% kept T QG GLU- 14 - HA GLU- 15 4.50 +/- 0.55 2.590% * 56.0733% (0.97 2.82 1.26) = 3.637% kept HB3 PHE 72 - HA GLU- 15 8.89 +/- 1.05 0.041% * 0.3803% (0.92 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 15 11.39 +/- 1.93 0.025% * 0.2991% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HA LEU 40 10.68 +/- 0.35 0.010% * 0.3075% (0.75 0.02 0.02) = 0.000% T QG GLU- 15 - HA LEU 40 12.42 +/- 1.49 0.005% * 0.3331% (0.81 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 13.38 +/- 0.59 0.003% * 0.3265% (0.79 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 14.48 +/- 0.85 0.002% * 0.4038% (0.98 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 17.11 +/- 1.81 0.001% * 0.3215% (0.78 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 16.41 +/- 0.80 0.001% * 0.1753% (0.43 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASN 35 13.88 +/- 1.49 0.002% * 0.0764% (0.19 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 15 14.77 +/- 1.15 0.002% * 0.0815% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASN 35 15.06 +/- 0.50 0.001% * 0.0705% (0.17 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 21.19 +/- 3.20 0.000% * 0.2419% (0.59 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 19.64 +/- 0.76 0.000% * 0.2890% (0.70 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASN 35 12.33 +/- 0.32 0.005% * 0.0151% (0.04 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 40 16.00 +/- 0.29 0.001% * 0.0659% (0.16 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 21.56 +/- 1.34 0.000% * 0.2167% (0.53 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASN 35 18.07 +/- 1.72 0.001% * 0.0737% (0.18 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASN 35 18.04 +/- 0.57 0.000% * 0.0749% (0.18 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 23.48 +/- 1.75 0.000% * 0.3573% (0.87 0.02 0.02) = 0.000% T QB MET 11 - HA ASN 35 20.73 +/- 3.47 0.000% * 0.0555% (0.13 0.02 0.02) = 0.000% QG GLN 90 - HA ASN 35 21.09 +/- 1.17 0.000% * 0.0662% (0.16 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASN 35 23.47 +/- 0.84 0.000% * 0.0402% (0.10 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 40 24.89 +/- 0.35 0.000% * 0.0451% (0.11 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 15 27.95 +/- 1.19 0.000% * 0.0557% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HA ASN 35 28.78 +/- 0.67 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.01, 4.41, 56.54 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 9.16: * O T QB GLU- 15 - HA GLU- 15 2.51 +/- 0.09 97.615% * 91.5754% (1.00 3.00 9.16) = 99.995% kept T HB2 GLN 17 - HA GLU- 15 6.27 +/- 0.27 0.429% * 0.6105% (1.00 0.02 0.77) = 0.003% HB ILE 19 - HA GLU- 15 7.29 +/- 0.78 0.203% * 0.3456% (0.57 0.02 0.02) = 0.001% HB3 GLU- 100 - HA ASN 35 5.98 +/- 1.15 1.421% * 0.0252% (0.04 0.02 0.02) = 0.000% T HB3 PRO 68 - HA GLU- 15 9.95 +/- 2.31 0.048% * 0.4889% (0.80 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 40 7.69 +/- 0.54 0.135% * 0.1099% (0.18 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 15 10.82 +/- 1.27 0.021% * 0.2510% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 11.75 +/- 1.59 0.012% * 0.2972% (0.49 0.02 0.02) = 0.000% T QB GLU- 15 - HA LEU 40 13.48 +/- 1.40 0.005% * 0.4937% (0.81 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 12.91 +/- 1.73 0.009% * 0.2403% (0.39 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 15 11.07 +/- 1.53 0.021% * 0.1069% (0.18 0.02 0.02) = 0.000% T HB3 PRO 68 - HA LEU 40 13.11 +/- 0.82 0.005% * 0.3953% (0.65 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 12.56 +/- 0.43 0.007% * 0.2795% (0.46 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 40 11.10 +/- 0.71 0.015% * 0.0865% (0.14 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 40 13.31 +/- 0.56 0.005% * 0.2030% (0.33 0.02 0.02) = 0.000% T HB2 GLN 17 - HA LEU 40 16.68 +/- 0.42 0.001% * 0.4937% (0.81 0.02 0.02) = 0.000% HB2 GLN 30 - HA ASN 35 10.03 +/- 0.49 0.026% * 0.0198% (0.03 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 16.43 +/- 0.39 0.001% * 0.3194% (0.52 0.02 0.02) = 0.000% HG3 GLN 30 - HA ASN 35 12.00 +/- 0.47 0.009% * 0.0465% (0.08 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 19.21 +/- 1.25 0.001% * 0.5775% (0.95 0.02 0.02) = 0.000% QB GLU- 15 - HA ASN 35 15.29 +/- 1.58 0.002% * 0.1132% (0.19 0.02 0.02) = 0.000% HB ILE 19 - HA ASN 35 14.05 +/- 0.57 0.003% * 0.0641% (0.10 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 20.21 +/- 0.52 0.000% * 0.4670% (0.76 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ASN 35 16.59 +/- 0.62 0.001% * 0.1071% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 21.54 +/- 0.43 0.000% * 0.4893% (0.80 0.02 0.02) = 0.000% HB ILE 119 - HA LEU 40 16.75 +/- 0.49 0.001% * 0.0865% (0.14 0.02 0.02) = 0.000% HB3 PRO 68 - HA ASN 35 18.51 +/- 0.80 0.001% * 0.0906% (0.15 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 23.76 +/- 0.82 0.000% * 0.3949% (0.65 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLU- 15 21.04 +/- 1.68 0.000% * 0.1359% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HA ASN 35 20.19 +/- 0.57 0.000% * 0.1132% (0.19 0.02 0.02) = 0.000% HG2 PRO 68 - HA ASN 35 18.87 +/- 1.59 0.001% * 0.0551% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 28.34 +/- 0.83 0.000% * 0.6051% (0.99 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 15 22.35 +/- 0.85 0.000% * 0.1069% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - HA ASN 35 21.62 +/- 0.55 0.000% * 0.0732% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ASN 35 27.27 +/- 0.55 0.000% * 0.1122% (0.18 0.02 0.02) = 0.000% HB ILE 119 - HA ASN 35 24.01 +/- 0.57 0.000% * 0.0198% (0.03 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 53 (4.41, 2.27, 36.40 ppm): 33 chemical-shift based assignments, quality = 0.996, support = 1.95, residual support = 8.91: * O T HA GLU- 15 - QG GLU- 15 2.20 +/- 0.32 95.487% * 41.3119% (1.00 1.92 9.16) = 96.794% kept T HA GLU- 15 - QG GLU- 14 4.50 +/- 0.55 2.434% * 53.4078% (0.88 2.82 1.26) = 3.190% kept HA SER 13 - QG GLU- 15 6.55 +/- 0.81 0.675% * 0.4304% (1.00 0.02 0.02) = 0.007% HA SER 13 - QG GLU- 14 5.36 +/- 0.45 0.637% * 0.3787% (0.88 0.02 6.65) = 0.006% HA GLN 17 - QG GLU- 14 7.94 +/- 1.11 0.190% * 0.2144% (0.50 0.02 0.02) = 0.001% HA SER 13 - QB MET 11 6.20 +/- 0.75 0.373% * 0.1038% (0.24 0.02 0.02) = 0.001% HA GLN 17 - QG GLU- 15 6.74 +/- 0.55 0.144% * 0.2436% (0.57 0.02 0.77) = 0.001% T HA GLU- 15 - QB MET 11 11.39 +/- 1.93 0.024% * 0.1038% (0.24 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 15 11.34 +/- 1.42 0.008% * 0.2436% (0.57 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 15 12.42 +/- 1.49 0.004% * 0.4071% (0.95 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 16.41 +/- 3.53 0.011% * 0.0587% (0.14 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 17.11 +/- 1.81 0.001% * 0.3582% (0.83 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 15.94 +/- 1.80 0.001% * 0.2144% (0.50 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 17.35 +/- 0.76 0.001% * 0.4294% (1.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 15 13.88 +/- 1.49 0.002% * 0.0958% (0.22 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 18.39 +/- 1.31 0.001% * 0.3778% (0.88 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 15 14.50 +/- 1.50 0.002% * 0.0582% (0.14 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 15 18.10 +/- 1.41 0.001% * 0.1468% (0.34 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 15.89 +/- 1.70 0.002% * 0.0587% (0.14 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 19.27 +/- 1.27 0.000% * 0.2450% (0.57 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 18.80 +/- 0.63 0.000% * 0.2784% (0.65 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 14 18.07 +/- 1.72 0.001% * 0.0843% (0.20 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 21.19 +/- 3.20 0.000% * 0.0981% (0.23 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 15 20.03 +/- 0.78 0.000% * 0.1073% (0.25 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 14 19.07 +/- 1.78 0.000% * 0.0512% (0.12 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 14 22.13 +/- 1.42 0.000% * 0.1292% (0.30 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 14 21.47 +/- 1.33 0.000% * 0.0944% (0.22 0.02 0.02) = 0.000% T HA ASN 35 - QB MET 11 20.73 +/- 3.47 0.000% * 0.0231% (0.05 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 26.31 +/- 1.77 0.000% * 0.1035% (0.24 0.02 0.02) = 0.000% HA LYS+ 99 - QB MET 11 22.95 +/- 3.41 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 28.22 +/- 2.30 0.000% * 0.0671% (0.16 0.02 0.02) = 0.000% HA LEU 123 - QB MET 11 26.54 +/- 2.25 0.000% * 0.0354% (0.08 0.02 0.02) = 0.000% HA ILE 56 - QB MET 11 29.65 +/- 1.96 0.000% * 0.0259% (0.06 0.02 0.02) = 0.000% Distance limit 3.85 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 2.52 +/- 0.03 99.360% * 96.8891% (1.00 4.00 83.88) = 99.997% kept T QB GLU- 15 - HA GLN 17 6.62 +/- 0.25 0.318% * 0.4844% (1.00 0.02 0.77) = 0.002% T HB3 PRO 68 - HA GLN 17 8.45 +/- 2.24 0.156% * 0.3879% (0.80 0.02 0.02) = 0.001% HB ILE 19 - HA GLN 17 7.87 +/- 0.27 0.109% * 0.2743% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 9.82 +/- 1.63 0.043% * 0.2358% (0.49 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLN 17 12.90 +/- 0.92 0.006% * 0.1992% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLN 17 12.84 +/- 0.93 0.006% * 0.0848% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 21.23 +/- 0.64 0.000% * 0.4583% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 19.95 +/- 0.56 0.000% * 0.3134% (0.65 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 17 17.64 +/- 0.71 0.001% * 0.0848% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 23.68 +/- 0.53 0.000% * 0.4802% (0.99 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 17 22.20 +/- 0.88 0.000% * 0.1079% (0.22 0.02 0.02) = 0.000% Distance limit 3.12 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 3.04 +/- 0.45 99.788% * 97.6147% (0.76 4.31 83.88) = 99.999% kept T HB VAL 70 - HA GLN 17 9.24 +/- 0.72 0.196% * 0.4947% (0.84 0.02 0.02) = 0.001% HB2 MET 96 - HA GLN 17 15.61 +/- 0.46 0.007% * 0.5870% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 16.73 +/- 1.15 0.004% * 0.3353% (0.57 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 20.22 +/- 1.08 0.002% * 0.3831% (0.65 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 17 18.91 +/- 0.65 0.002% * 0.2020% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 21.12 +/- 0.48 0.001% * 0.3831% (0.65 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 63 (4.42, 2.01, 31.84 ppm): 24 chemical-shift based assignments, quality = 0.213, support = 3.67, residual support = 59.5: * O T HA GLN 17 - HB2 GLN 17 2.52 +/- 0.03 49.140% * 62.5456% (0.24 4.00 83.88) = 67.391% kept O T HA GLU- 15 - QB GLU- 15 2.51 +/- 0.09 49.882% * 29.8094% (0.15 3.00 9.16) = 32.603% kept HA SER 13 - QB GLU- 15 5.67 +/- 0.62 0.480% * 0.1987% (0.15 0.02 0.02) = 0.002% T HA GLN 17 - HB3 PRO 68 8.45 +/- 2.24 0.076% * 0.7846% (0.61 0.02 0.02) = 0.001% T HA GLN 17 - QB GLU- 15 6.62 +/- 0.25 0.155% * 0.3510% (0.27 0.02 0.77) = 0.001% T HA GLU- 15 - HB2 GLN 17 6.27 +/- 0.27 0.214% * 0.1771% (0.14 0.02 0.77) = 0.001% T HA GLU- 15 - HB3 PRO 68 9.95 +/- 2.31 0.025% * 0.4442% (0.34 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 12.42 +/- 1.75 0.005% * 0.3510% (0.27 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 68 14.79 +/- 2.45 0.002% * 0.4442% (0.34 0.02 0.02) = 0.000% T HA LEU 40 - HB3 PRO 68 13.11 +/- 0.82 0.003% * 0.2945% (0.23 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 14.15 +/- 0.50 0.002% * 0.4759% (0.37 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 12.08 +/- 0.55 0.004% * 0.1771% (0.14 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 16.01 +/- 1.07 0.001% * 0.7846% (0.61 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 12.92 +/- 0.82 0.003% * 0.1645% (0.13 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 15.22 +/- 1.06 0.001% * 0.4128% (0.32 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 14.21 +/- 0.94 0.002% * 0.2129% (0.16 0.02 0.02) = 0.000% T HA LEU 40 - QB GLU- 15 13.48 +/- 1.40 0.003% * 0.1317% (0.10 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 15.26 +/- 0.87 0.001% * 0.3100% (0.24 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 14.10 +/- 0.43 0.002% * 0.1897% (0.15 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 21.44 +/- 1.11 0.000% * 0.7777% (0.60 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 17.29 +/- 0.59 0.000% * 0.1847% (0.14 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 19.32 +/- 0.87 0.000% * 0.3127% (0.24 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 19.59 +/- 0.56 0.000% * 0.3479% (0.27 0.02 0.02) = 0.000% T HA LEU 40 - HB2 GLN 17 16.68 +/- 0.42 0.001% * 0.1174% (0.09 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 64 (2.01, 2.01, 31.84 ppm): 3 diagonal assignments: HB3 PRO 68 - HB3 PRO 68 (0.49) kept QB GLU- 15 - QB GLU- 15 (0.27) kept * HB2 GLN 17 - HB2 GLN 17 (0.24) kept Peak 65 (2.21, 2.01, 31.84 ppm): 21 chemical-shift based assignments, quality = 0.185, support = 4.31, residual support = 83.9: * O T QG GLN 17 - HB2 GLN 17 2.29 +/- 0.07 98.945% * 88.4947% (0.18 4.31 83.88) = 99.993% kept T QG GLN 17 - QB GLU- 15 5.15 +/- 0.49 0.885% * 0.4606% (0.21 0.02 0.77) = 0.005% T HB VAL 70 - HB3 PRO 68 7.39 +/- 0.29 0.091% * 1.1252% (0.51 0.02 0.02) = 0.001% T QG GLN 17 - HB3 PRO 68 9.32 +/- 2.12 0.042% * 1.0295% (0.46 0.02 0.02) = 0.000% T HB VAL 70 - QB GLU- 15 9.71 +/- 1.13 0.023% * 0.5034% (0.23 0.02 0.02) = 0.000% T HB VAL 70 - HB2 GLN 17 11.34 +/- 0.69 0.007% * 0.4485% (0.20 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 18.01 +/- 0.55 0.000% * 1.3352% (0.60 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 17.40 +/- 1.43 0.001% * 0.8715% (0.39 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 16.28 +/- 0.60 0.001% * 0.5322% (0.24 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 15.35 +/- 1.30 0.001% * 0.3040% (0.14 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 17.02 +/- 0.81 0.001% * 0.5973% (0.27 0.02 0.02) = 0.000% T HG2 GLU- 100 - QB GLU- 15 16.87 +/- 1.93 0.001% * 0.3899% (0.18 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 PRO 68 17.71 +/- 1.11 0.001% * 0.4595% (0.21 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 18.62 +/- 1.01 0.000% * 0.3899% (0.18 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 19.09 +/- 0.78 0.000% * 0.3412% (0.15 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 20.08 +/- 0.50 0.000% * 0.3473% (0.16 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 23.86 +/- 1.34 0.000% * 0.7627% (0.34 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB2 GLN 17 21.84 +/- 1.03 0.000% * 0.3473% (0.16 0.02 0.02) = 0.000% HB2 ASP- 105 - QB GLU- 15 20.16 +/- 1.16 0.000% * 0.2056% (0.09 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 26.50 +/- 1.39 0.000% * 0.8715% (0.39 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLN 17 20.48 +/- 0.62 0.000% * 0.1831% (0.08 0.02 0.02) = 0.000% Distance limit 2.72 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 = 0.746, support = 4.12, residual support = 79.4: * O T HA GLN 17 - QG GLN 17 3.04 +/- 0.45 62.416% * 89.1411% (0.76 4.31 83.88) = 94.633% kept HA GLU- 15 - QG GLN 17 3.92 +/- 1.00 36.249% * 8.7018% (0.43 0.74 0.77) = 5.365% kept HA SER 13 - QG GLN 17 9.25 +/- 0.97 0.118% * 0.2340% (0.43 0.02 0.02) = 0.000% HA LEU 40 - HB VAL 70 6.61 +/- 0.53 0.659% * 0.0318% (0.06 0.02 32.02) = 0.000% HA VAL 42 - HB VAL 70 7.23 +/- 0.42 0.360% * 0.0514% (0.09 0.02 1.25) = 0.000% T HA GLN 17 - HB VAL 70 9.24 +/- 0.72 0.095% * 0.0847% (0.16 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 13.14 +/- 0.51 0.011% * 0.2507% (0.46 0.02 0.02) = 0.000% HA GLU- 15 - HB VAL 70 10.74 +/- 1.05 0.046% * 0.0479% (0.09 0.02 0.02) = 0.000% HA PRO 58 - QG GLN 17 13.00 +/- 0.90 0.010% * 0.2175% (0.40 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 14.98 +/- 0.67 0.005% * 0.4097% (0.76 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 16.32 +/- 1.44 0.004% * 0.4133% (0.76 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 12.66 +/- 0.69 0.013% * 0.0847% (0.16 0.02 0.02) = 0.000% HA LEU 40 - QG GLN 17 14.81 +/- 0.76 0.005% * 0.1551% (0.29 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 14.73 +/- 0.58 0.005% * 0.0445% (0.08 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 17.37 +/- 0.54 0.002% * 0.0839% (0.16 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 16.86 +/- 1.95 0.003% * 0.0479% (0.09 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 67 (2.01, 2.21, 33.80 ppm): 24 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.9: * O T HB2 GLN 17 - QG GLN 17 2.29 +/- 0.07 98.446% * 96.4483% (0.76 4.31 83.88) = 99.995% kept T QB GLU- 15 - QG GLN 17 5.15 +/- 0.49 0.880% * 0.4472% (0.76 0.02 0.77) = 0.004% HB ILE 19 - QG GLN 17 6.60 +/- 1.34 0.310% * 0.2532% (0.43 0.02 0.02) = 0.001% T HB3 PRO 68 - QG GLN 17 9.32 +/- 2.12 0.042% * 0.3581% (0.61 0.02 0.02) = 0.000% T HB3 PRO 68 - HB VAL 70 7.39 +/- 0.29 0.090% * 0.0734% (0.13 0.02 0.02) = 0.000% HG2 PRO 68 - HB VAL 70 7.38 +/- 0.85 0.138% * 0.0446% (0.08 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLN 17 10.77 +/- 1.54 0.013% * 0.2177% (0.37 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLN 17 10.75 +/- 1.39 0.012% * 0.1839% (0.31 0.02 0.02) = 0.000% T QB GLU- 15 - HB VAL 70 9.71 +/- 1.13 0.023% * 0.0916% (0.16 0.02 0.02) = 0.000% HB2 GLN 30 - QG GLN 17 11.14 +/- 1.23 0.010% * 0.0783% (0.13 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 10.10 +/- 0.65 0.014% * 0.0519% (0.09 0.02 0.02) = 0.000% T HB2 GLN 17 - HB VAL 70 11.34 +/- 0.69 0.007% * 0.0916% (0.16 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 17.83 +/- 1.34 0.000% * 0.4230% (0.72 0.02 0.02) = 0.000% HG3 GLN 30 - HB VAL 70 13.28 +/- 0.63 0.003% * 0.0377% (0.06 0.02 0.02) = 0.000% HB2 GLN 30 - HB VAL 70 11.71 +/- 0.94 0.006% * 0.0160% (0.03 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 19.72 +/- 0.49 0.000% * 0.2893% (0.49 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 16.16 +/- 0.50 0.001% * 0.0593% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 23.20 +/- 0.44 0.000% * 0.4433% (0.76 0.02 0.02) = 0.000% T HB3 GLU- 100 - HB VAL 70 14.09 +/- 0.70 0.002% * 0.0204% (0.03 0.02 0.02) = 0.000% HB ILE 119 - HB VAL 70 13.82 +/- 0.52 0.002% * 0.0160% (0.03 0.02 0.02) = 0.000% HB ILE 119 - QG GLN 17 18.32 +/- 0.62 0.000% * 0.0783% (0.13 0.02 0.02) = 0.000% T HB3 GLU- 100 - QG GLN 17 20.82 +/- 1.37 0.000% * 0.0996% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 20.63 +/- 0.50 0.000% * 0.0908% (0.16 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 21.68 +/- 0.67 0.000% * 0.0867% (0.15 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 68 (2.21, 2.21, 33.80 ppm): 2 diagonal assignments: * QG GLN 17 - QG GLN 17 (0.58) kept HB VAL 70 - HB VAL 70 (0.13) kept Peak 69 (4.00, 4.00, 62.64 ppm): 1 diagonal assignment: * HA VAL 18 - HA VAL 18 (1.00) kept Peak 70 (1.96, 4.00, 62.64 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 78.7: * O T HB VAL 18 - HA VAL 18 2.53 +/- 0.29 99.840% * 98.2760% (1.00 3.59 78.71) = 99.999% kept HB2 LEU 67 - HA VAL 18 7.91 +/- 0.61 0.145% * 0.4912% (0.90 0.02 0.02) = 0.001% HB2 LEU 40 - HA VAL 18 11.95 +/- 0.66 0.012% * 0.1868% (0.34 0.02 0.02) = 0.000% HG3 PRO 58 - HA VAL 18 16.54 +/- 0.58 0.002% * 0.2666% (0.49 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 17.89 +/- 0.72 0.001% * 0.2882% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 19.46 +/- 0.47 0.001% * 0.4912% (0.90 0.02 0.02) = 0.000% Distance limit 3.56 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 = 78.7: * O T QG1 VAL 18 - HA VAL 18 2.51 +/- 0.17 99.131% * 98.1000% (1.00 4.15 78.71) = 99.996% kept QD1 LEU 71 - HA VAL 18 6.72 +/- 0.81 0.696% * 0.3946% (0.84 0.02 0.02) = 0.003% T QG1 VAL 70 - HA VAL 18 8.43 +/- 0.73 0.102% * 0.4630% (0.98 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 18 9.05 +/- 1.00 0.065% * 0.3245% (0.69 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 13.75 +/- 0.59 0.004% * 0.3946% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 17.41 +/- 0.61 0.001% * 0.2299% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HA VAL 18 17.71 +/- 0.84 0.001% * 0.0935% (0.20 0.02 0.02) = 0.000% Distance limit 2.96 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 = 78.7: * O T QG2 VAL 18 - HA VAL 18 2.90 +/- 0.46 97.559% * 98.0258% (1.00 4.15 78.71) = 99.991% kept QD1 ILE 19 - HA VAL 18 5.88 +/- 0.17 1.893% * 0.3427% (0.73 0.02 22.64) = 0.007% QG1 VAL 43 - HA VAL 18 8.04 +/- 0.77 0.369% * 0.4357% (0.92 0.02 0.02) = 0.002% QG2 THR 46 - HA VAL 18 10.29 +/- 0.51 0.069% * 0.4627% (0.98 0.02 0.02) = 0.000% T QG1 VAL 41 - HA VAL 18 10.13 +/- 0.47 0.077% * 0.3607% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 18 12.36 +/- 0.98 0.026% * 0.1051% (0.22 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 15.62 +/- 0.76 0.006% * 0.2672% (0.57 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.10 A, kept. Peak 73 (4.00, 1.96, 32.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 78.7: * O T HA VAL 18 - HB VAL 18 2.53 +/- 0.29 99.969% * 96.6350% (1.00 3.59 78.71) = 100.000% kept HA VAL 70 - HB VAL 18 10.30 +/- 1.03 0.022% * 0.3700% (0.69 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 16.38 +/- 0.98 0.001% * 0.5095% (0.95 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 16.30 +/- 0.60 0.002% * 0.3911% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 16.95 +/- 0.61 0.001% * 0.5374% (1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 17.49 +/- 0.62 0.001% * 0.3700% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 18 16.71 +/- 0.38 0.001% * 0.1497% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 17.80 +/- 0.92 0.001% * 0.2415% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 21.33 +/- 0.66 0.000% * 0.5338% (0.99 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 21.31 +/- 0.78 0.000% * 0.2622% (0.49 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 74 (1.96, 1.96, 32.56 ppm): 1 diagonal assignment: * HB VAL 18 - HB VAL 18 (1.00) kept Peak 75 (0.86, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 78.7: * O T QG1 VAL 18 - HB VAL 18 2.11 +/- 0.01 99.870% * 97.7143% (1.00 3.44 78.71) = 99.999% kept HB3 LEU 63 - HB VAL 18 8.07 +/- 1.41 0.054% * 0.3903% (0.69 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 18 8.50 +/- 0.97 0.041% * 0.4747% (0.84 0.02 0.02) = 0.000% QG1 VAL 70 - HB VAL 18 9.00 +/- 1.23 0.032% * 0.5570% (0.98 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 13.07 +/- 0.80 0.002% * 0.4747% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 17.57 +/- 1.47 0.000% * 0.2766% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HB VAL 18 16.74 +/- 1.11 0.000% * 0.1125% (0.20 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.75, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 78.7: * O T QG2 VAL 18 - HB VAL 18 2.10 +/- 0.01 99.887% * 97.4896% (1.00 3.25 78.71) = 99.999% kept QD1 ILE 19 - HB VAL 18 7.47 +/- 0.21 0.051% * 0.4359% (0.73 0.02 22.64) = 0.000% QG1 VAL 43 - HB VAL 18 8.38 +/- 1.32 0.039% * 0.5541% (0.92 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 18 9.15 +/- 0.54 0.016% * 0.5883% (0.98 0.02 0.02) = 0.000% T QG1 VAL 41 - HB VAL 18 11.15 +/- 1.11 0.005% * 0.4587% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 18 13.64 +/- 1.18 0.002% * 0.1336% (0.22 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 15.99 +/- 1.30 0.001% * 0.3398% (0.57 0.02 0.02) = 0.000% Distance limit 2.86 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 = 78.7: * O T HA VAL 18 - QG1 VAL 18 2.51 +/- 0.17 99.916% * 97.0794% (1.00 4.15 78.71) = 100.000% kept T HA VAL 70 - QG1 VAL 18 8.99 +/- 0.64 0.049% * 0.3211% (0.69 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 12.73 +/- 0.61 0.006% * 0.4664% (1.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 18 12.28 +/- 0.46 0.008% * 0.3394% (0.73 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 12.96 +/- 0.82 0.006% * 0.4422% (0.95 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 13.76 +/- 0.81 0.004% * 0.2096% (0.45 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 15.86 +/- 0.59 0.002% * 0.4633% (0.99 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 15.09 +/- 0.46 0.002% * 0.3211% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 18 13.18 +/- 0.34 0.005% * 0.1300% (0.28 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 16.23 +/- 0.58 0.001% * 0.2275% (0.49 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 78 (1.96, 0.86, 22.91 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 78.7: * O T HB VAL 18 - QG1 VAL 18 2.11 +/- 0.01 99.941% * 98.2024% (1.00 3.44 78.71) = 100.000% kept HB2 LEU 67 - QG1 VAL 18 7.68 +/- 0.59 0.047% * 0.5122% (0.90 0.02 0.02) = 0.000% HB2 LEU 40 - QG1 VAL 18 10.88 +/- 1.03 0.006% * 0.1948% (0.34 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 12.66 +/- 0.59 0.002% * 0.2780% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 14.31 +/- 0.49 0.001% * 0.5122% (0.90 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 13.53 +/- 0.64 0.002% * 0.3005% (0.53 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 79 (0.86, 0.86, 22.91 ppm): 1 diagonal assignment: * QG1 VAL 18 - QG1 VAL 18 (1.00) kept Peak 80 (0.75, 0.86, 22.91 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 78.7: * O T QG2 VAL 18 - QG1 VAL 18 1.98 +/- 0.07 99.402% * 97.9516% (1.00 4.00 78.71) = 99.997% kept QG1 VAL 43 - QG1 VAL 18 5.85 +/- 1.07 0.261% * 0.4521% (0.92 0.02 0.02) = 0.001% QD1 ILE 19 - QG1 VAL 18 5.46 +/- 0.12 0.227% * 0.3556% (0.73 0.02 22.64) = 0.001% QG2 THR 46 - QG1 VAL 18 6.49 +/- 0.42 0.085% * 0.4801% (0.98 0.02 0.02) = 0.000% T QG1 VAL 41 - QG1 VAL 18 8.70 +/- 0.81 0.015% * 0.3743% (0.76 0.02 0.02) = 0.000% HG LEU 31 - QG1 VAL 18 9.91 +/- 1.00 0.008% * 0.1090% (0.22 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 13.05 +/- 0.88 0.001% * 0.2773% (0.57 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 = 78.7: * O T HA VAL 18 - QG2 VAL 18 2.90 +/- 0.46 96.657% * 94.1514% (1.00 4.15 78.71) = 99.991% kept HA VAL 70 - QG1 VAL 41 6.05 +/- 0.31 1.554% * 0.2380% (0.52 0.02 2.28) = 0.004% HA LYS+ 33 - QG1 VAL 41 7.31 +/- 0.15 0.483% * 0.3277% (0.72 0.02 0.02) = 0.002% HA GLN 32 - QG1 VAL 41 6.68 +/- 0.34 0.834% * 0.1553% (0.34 0.02 0.02) = 0.001% HA GLU- 29 - QG1 VAL 41 9.32 +/- 0.31 0.113% * 0.3457% (0.76 0.02 0.02) = 0.000% T HA VAL 18 - QG1 VAL 41 10.13 +/- 0.47 0.076% * 0.3465% (0.76 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 9.61 +/- 0.68 0.079% * 0.3114% (0.69 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 12.69 +/- 0.98 0.023% * 0.3292% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 14.69 +/- 0.46 0.008% * 0.4523% (1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 14.52 +/- 0.46 0.008% * 0.4289% (0.95 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 10.30 +/- 0.65 0.068% * 0.0479% (0.11 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 14.54 +/- 0.75 0.007% * 0.3114% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 VAL 18 13.09 +/- 0.57 0.017% * 0.1260% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 16.28 +/- 0.57 0.004% * 0.3434% (0.76 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 17.66 +/- 0.70 0.003% * 0.4493% (0.99 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 15.10 +/- 0.29 0.006% * 0.1686% (0.37 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 15.63 +/- 0.55 0.005% * 0.2033% (0.45 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 14.08 +/- 0.77 0.010% * 0.0659% (0.15 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 17.31 +/- 0.41 0.003% * 0.2380% (0.52 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 17.75 +/- 0.61 0.002% * 0.2207% (0.49 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 13.12 +/- 0.68 0.015% * 0.0312% (0.07 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 15.62 +/- 0.76 0.006% * 0.0697% (0.15 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 19.72 +/- 0.28 0.001% * 0.2516% (0.55 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 15.14 +/- 0.29 0.006% * 0.0479% (0.11 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 16.40 +/- 0.62 0.004% * 0.0695% (0.15 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 15.84 +/- 0.45 0.005% * 0.0339% (0.07 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 41 20.22 +/- 0.44 0.001% * 0.0963% (0.21 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 20.62 +/- 0.76 0.001% * 0.0690% (0.15 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 23.43 +/- 0.44 0.000% * 0.0506% (0.11 0.02 0.02) = 0.000% HD2 PRO 52 - QD2 LEU 104 22.15 +/- 0.39 0.001% * 0.0194% (0.04 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 82 (1.96, 0.75, 22.78 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 78.7: * O T HB VAL 18 - QG2 VAL 18 2.10 +/- 0.01 99.338% * 95.8939% (1.00 3.25 78.71) = 99.999% kept HB2 LEU 40 - QG1 VAL 41 5.15 +/- 0.10 0.463% * 0.1539% (0.26 0.02 12.53) = 0.001% HB2 LEU 67 - QG2 VAL 18 7.39 +/- 0.89 0.077% * 0.5295% (0.90 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 9.31 +/- 0.46 0.014% * 0.4047% (0.69 0.02 0.02) = 0.000% HB2 LEU 40 - QD2 LEU 104 7.12 +/- 0.73 0.087% * 0.0309% (0.05 0.02 0.02) = 0.000% T HB VAL 18 - QG1 VAL 41 11.15 +/- 1.11 0.005% * 0.4512% (0.76 0.02 0.02) = 0.000% HG3 PRO 58 - QG2 VAL 18 11.44 +/- 0.54 0.004% * 0.2874% (0.49 0.02 0.02) = 0.000% HB2 LEU 40 - QG2 VAL 18 11.67 +/- 0.92 0.004% * 0.2014% (0.34 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 13.56 +/- 0.37 0.001% * 0.5295% (0.90 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 13.35 +/- 0.74 0.002% * 0.3106% (0.53 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 11.83 +/- 0.93 0.004% * 0.0814% (0.14 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 16.32 +/- 0.49 0.000% * 0.2374% (0.40 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 15.99 +/- 1.30 0.001% * 0.0907% (0.15 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 14.99 +/- 0.41 0.001% * 0.0477% (0.08 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 19.47 +/- 0.55 0.000% * 0.2196% (0.37 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 22.00 +/- 0.36 0.000% * 0.4047% (0.69 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 20.15 +/- 0.52 0.000% * 0.0442% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 23.36 +/- 0.31 0.000% * 0.0814% (0.14 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.86, 0.75, 22.78 ppm): 21 chemical-shift based assignments, quality = 0.985, support = 3.94, residual support = 77.6: * O T QG1 VAL 18 - QG2 VAL 18 1.98 +/- 0.07 86.753% * 87.3337% (1.00 4.00 78.71) = 98.542% kept O T HB3 LEU 104 - QD2 LEU 104 2.75 +/- 0.16 12.530% * 8.9296% (0.07 5.47 219.42) = 1.455% QD1 LEU 71 - QG1 VAL 41 5.09 +/- 0.55 0.395% * 0.2787% (0.64 0.02 0.75) = 0.001% QG1 VAL 70 - QG1 VAL 41 5.97 +/- 0.27 0.122% * 0.3271% (0.75 0.02 2.28) = 0.001% HB3 LEU 63 - QG2 VAL 18 7.11 +/- 0.93 0.064% * 0.3000% (0.69 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.84 +/- 0.64 0.029% * 0.3647% (0.84 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.27 +/- 0.78 0.022% * 0.4280% (0.98 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 8.70 +/- 0.81 0.014% * 0.3337% (0.76 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.00 +/- 0.39 0.021% * 0.1624% (0.37 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.90 +/- 0.67 0.027% * 0.0658% (0.15 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 11.19 +/- 0.79 0.003% * 0.3647% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.35 +/- 0.84 0.005% * 0.2292% (0.52 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 12.17 +/- 0.78 0.002% * 0.2787% (0.64 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 10.64 +/- 0.53 0.004% * 0.0560% (0.13 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 11.14 +/- 0.70 0.003% * 0.0560% (0.13 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.81 +/- 0.68 0.002% * 0.0461% (0.11 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 15.39 +/- 0.72 0.000% * 0.2125% (0.49 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.05 +/- 0.88 0.001% * 0.0671% (0.15 0.02 0.02) = 0.000% QG1 VAL 108 - QG2 VAL 18 13.84 +/- 0.72 0.001% * 0.0864% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - QG1 VAL 41 13.52 +/- 0.75 0.001% * 0.0660% (0.15 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 104 12.56 +/- 0.46 0.001% * 0.0133% (0.03 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.75, 0.75, 22.78 ppm): 3 diagonal assignments: * QG2 VAL 18 - QG2 VAL 18 (1.00) kept QG1 VAL 41 - QG1 VAL 41 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.09) kept Peak 85 (4.18, 4.18, 60.49 ppm): 1 diagonal assignment: * HA ILE 19 - HA ILE 19 (1.00) kept Peak 86 (2.00, 4.18, 60.49 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 169.7: * O T HB ILE 19 - HA ILE 19 2.94 +/- 0.04 97.910% * 98.1651% (1.00 5.75 169.75) = 99.996% kept HB2 GLN 17 - HA ILE 19 5.71 +/- 0.12 1.845% * 0.1933% (0.57 0.02 0.02) = 0.004% QB GLU- 15 - HA ILE 19 8.31 +/- 0.49 0.220% * 0.1933% (0.57 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 14.61 +/- 0.60 0.007% * 0.2609% (0.76 0.02 0.02) = 0.000% HG2 PRO 68 - HA ILE 19 15.42 +/- 0.99 0.005% * 0.3384% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 19 14.04 +/- 1.89 0.011% * 0.0760% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 21.07 +/- 0.55 0.001% * 0.3384% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HA ILE 19 19.55 +/- 0.60 0.001% * 0.1404% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HA ILE 19 21.16 +/- 0.67 0.001% * 0.1281% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 24.92 +/- 0.41 0.000% * 0.1662% (0.49 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.42, 4.18, 60.49 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 169.7: * O T HG12 ILE 19 - HA ILE 19 2.81 +/- 0.66 96.609% * 97.8530% (1.00 6.31 169.75) = 99.994% kept HB3 LYS+ 74 - HA ILE 19 5.86 +/- 0.41 2.458% * 0.1755% (0.57 0.02 8.15) = 0.005% T HG LEU 73 - HA ILE 19 6.99 +/- 0.55 0.776% * 0.1057% (0.34 0.02 5.32) = 0.001% QB ALA 61 - HA ILE 19 10.47 +/- 0.66 0.074% * 0.2689% (0.87 0.02 0.02) = 0.000% T HG LEU 80 - HA ILE 19 12.56 +/- 1.05 0.024% * 0.3038% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 12.49 +/- 0.90 0.025% * 0.2251% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 13.92 +/- 0.97 0.012% * 0.2369% (0.76 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 14.77 +/- 0.44 0.009% * 0.1631% (0.53 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 17.38 +/- 0.39 0.003% * 0.3072% (0.99 0.02 0.02) = 0.000% QB LEU 98 - HA ILE 19 14.67 +/- 0.59 0.008% * 0.0957% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 23.15 +/- 0.88 0.001% * 0.1880% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ILE 19 23.49 +/- 1.12 0.001% * 0.0773% (0.25 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 169.7: * O T HG13 ILE 19 - HA ILE 19 2.52 +/- 0.60 99.032% * 97.9400% (1.00 5.75 169.75) = 99.997% kept T HG LEU 71 - HA ILE 19 6.68 +/- 0.44 0.698% * 0.3055% (0.90 0.02 0.02) = 0.002% HG2 LYS+ 74 - HA ILE 19 8.02 +/- 0.57 0.184% * 0.3144% (0.92 0.02 8.15) = 0.001% QG2 THR 39 - HA ILE 19 11.09 +/- 0.53 0.030% * 0.2845% (0.84 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 19 10.28 +/- 0.49 0.043% * 0.0758% (0.22 0.02 0.02) = 0.000% T QG2 ILE 56 - HA ILE 19 13.43 +/- 0.32 0.008% * 0.1278% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 19.29 +/- 1.02 0.001% * 0.3222% (0.95 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 19.04 +/- 0.43 0.001% * 0.2845% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 20.10 +/- 0.62 0.001% * 0.1928% (0.57 0.02 0.02) = 0.000% HG12 ILE 89 - HA ILE 19 18.17 +/- 0.45 0.001% * 0.0849% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 19 25.08 +/- 0.34 0.000% * 0.0674% (0.20 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 89 (0.74, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 0.984, support = 4.72, residual support = 161.2: * T QD1 ILE 19 - HA ILE 19 3.11 +/- 0.12 92.244% * 56.3823% (1.00 4.70 169.75) = 94.210% kept QG2 VAL 18 - HA ILE 19 4.88 +/- 0.41 7.442% * 42.9477% (0.73 4.93 22.64) = 5.789% kept QG1 VAL 43 - HA ILE 19 9.16 +/- 0.88 0.182% * 0.1167% (0.49 0.02 0.02) = 0.000% QG2 THR 46 - HA ILE 19 10.20 +/- 0.49 0.079% * 0.2003% (0.84 0.02 0.02) = 0.000% QG1 VAL 41 - HA ILE 19 11.51 +/- 0.47 0.038% * 0.0740% (0.31 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 17.95 +/- 0.85 0.003% * 0.2314% (0.97 0.02 0.02) = 0.000% QD1 LEU 98 - HA ILE 19 14.17 +/- 1.05 0.012% * 0.0475% (0.20 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 2 structures by 0.16 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 169.7: * O T HA ILE 19 - HB ILE 19 2.94 +/- 0.04 99.884% * 99.1570% (1.00 5.75 169.75) = 100.000% kept HA THR 26 - HB ILE 19 9.42 +/- 0.51 0.100% * 0.0860% (0.25 0.02 0.02) = 0.000% T HA GLU- 25 - HB ILE 19 13.23 +/- 0.44 0.012% * 0.3183% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HB ILE 19 17.69 +/- 0.45 0.002% * 0.3093% (0.90 0.02 0.02) = 0.000% T HA SER 82 - HB ILE 19 19.60 +/- 0.48 0.001% * 0.1294% (0.38 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 91 (2.00, 2.00, 37.78 ppm): 1 diagonal assignment: * HB ILE 19 - HB ILE 19 (1.00) kept Peak 92 (1.42, 2.00, 37.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 169.7: * O T HG12 ILE 19 - HB ILE 19 2.49 +/- 0.33 92.798% * 97.4547% (1.00 5.30 169.75) = 99.990% kept T HG LEU 73 - HB ILE 19 4.37 +/- 0.66 6.853% * 0.1253% (0.34 0.02 5.32) = 0.009% HB3 LYS+ 74 - HB ILE 19 6.73 +/- 0.31 0.289% * 0.2080% (0.57 0.02 8.15) = 0.001% QB ALA 61 - HB ILE 19 11.24 +/- 0.64 0.013% * 0.3187% (0.87 0.02 0.02) = 0.000% T HB3 LEU 67 - HB ILE 19 11.14 +/- 0.83 0.016% * 0.2668% (0.73 0.02 0.02) = 0.000% T HG LEU 80 - HB ILE 19 11.87 +/- 0.92 0.011% * 0.3602% (0.98 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 13.04 +/- 0.84 0.006% * 0.2808% (0.76 0.02 0.02) = 0.000% QB LEU 98 - HB ILE 19 12.23 +/- 0.58 0.009% * 0.1134% (0.31 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 14.53 +/- 0.43 0.003% * 0.1933% (0.53 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 17.33 +/- 0.42 0.001% * 0.3642% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 21.35 +/- 0.95 0.000% * 0.2229% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB ILE 19 20.73 +/- 1.11 0.000% * 0.0916% (0.25 0.02 0.02) = 0.000% Distance limit 3.27 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 = 169.7: * O T HG13 ILE 19 - HB ILE 19 2.59 +/- 0.30 92.688% * 97.6380% (1.00 5.00 169.75) = 99.972% kept T HG LEU 71 - HB ILE 19 4.17 +/- 0.38 6.991% * 0.3503% (0.90 0.02 0.02) = 0.027% T HG2 LYS+ 74 - HB ILE 19 8.56 +/- 0.54 0.101% * 0.3605% (0.92 0.02 8.15) = 0.000% QG2 THR 39 - HB ILE 19 9.15 +/- 0.50 0.058% * 0.3262% (0.84 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 19 7.86 +/- 0.47 0.151% * 0.0870% (0.22 0.02 0.02) = 0.000% QG2 ILE 56 - HB ILE 19 13.43 +/- 0.36 0.006% * 0.1466% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 16.62 +/- 1.02 0.002% * 0.3694% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 17.39 +/- 0.59 0.001% * 0.2211% (0.57 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 18.63 +/- 0.43 0.001% * 0.3262% (0.84 0.02 0.02) = 0.000% HG12 ILE 89 - HB ILE 19 16.75 +/- 0.39 0.001% * 0.0974% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB ILE 19 24.46 +/- 0.39 0.000% * 0.0773% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.74, 2.00, 37.78 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 169.7: * O T QD1 ILE 19 - HB ILE 19 2.92 +/- 0.07 97.356% * 98.2561% (1.00 3.97 169.75) = 99.991% kept QG2 VAL 18 - HB ILE 19 5.67 +/- 0.23 1.952% * 0.3598% (0.73 0.02 22.64) = 0.007% QG1 VAL 43 - HB ILE 19 7.27 +/- 0.80 0.513% * 0.2412% (0.49 0.02 0.02) = 0.001% QG1 VAL 41 - HB ILE 19 9.12 +/- 0.47 0.112% * 0.1529% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HB ILE 19 10.81 +/- 0.44 0.040% * 0.4138% (0.84 0.02 0.02) = 0.000% QD1 LEU 98 - HB ILE 19 12.07 +/- 0.97 0.023% * 0.0981% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 15.79 +/- 0.89 0.004% * 0.4782% (0.97 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.13 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 169.7: * O T HA ILE 19 - HG12 ILE 19 2.81 +/- 0.66 98.147% * 98.4464% (1.00 6.31 169.75) = 99.998% kept T HA ILE 19 - HG LEU 73 6.99 +/- 0.55 0.790% * 0.1018% (0.33 0.02 5.32) = 0.001% HA GLU- 25 - HG LEU 80 8.50 +/- 1.05 0.309% * 0.1181% (0.38 0.02 0.02) = 0.000% HA SER 82 - HG LEU 80 8.46 +/- 0.93 0.312% * 0.0480% (0.15 0.02 0.18) = 0.000% HA THR 26 - HG12 ILE 19 10.05 +/- 0.43 0.094% * 0.0778% (0.25 0.02 0.02) = 0.000% HA THR 26 - HG LEU 80 9.24 +/- 0.62 0.140% * 0.0319% (0.10 0.02 0.02) = 0.000% T HA ILE 19 - HG LEU 80 12.56 +/- 1.05 0.025% * 0.1279% (0.41 0.02 0.02) = 0.000% HA THR 26 - HG LEU 73 9.41 +/- 0.48 0.127% * 0.0254% (0.08 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 14.30 +/- 0.44 0.011% * 0.2878% (0.92 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 73 11.90 +/- 0.42 0.032% * 0.0940% (0.30 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 80 17.02 +/- 1.44 0.004% * 0.1147% (0.37 0.02 0.02) = 0.000% HA CYS 53 - HG12 ILE 19 19.34 +/- 0.42 0.002% * 0.2797% (0.90 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 73 16.91 +/- 0.33 0.004% * 0.0913% (0.29 0.02 0.02) = 0.000% HA SER 82 - HG LEU 73 17.14 +/- 0.72 0.003% * 0.0382% (0.12 0.02 0.02) = 0.000% HA SER 82 - HG12 ILE 19 21.51 +/- 0.47 0.001% * 0.1170% (0.38 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.00, 1.42, 27.25 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 169.7: * O T HB ILE 19 - HG12 ILE 19 2.49 +/- 0.33 92.430% * 96.3417% (1.00 5.30 169.75) = 99.989% kept T HB ILE 19 - HG LEU 73 4.37 +/- 0.66 6.804% * 0.1186% (0.33 0.02 5.32) = 0.009% HB2 GLN 17 - HG12 ILE 19 6.90 +/- 0.51 0.335% * 0.2057% (0.57 0.02 0.02) = 0.001% QB GLU- 15 - HG12 ILE 19 6.77 +/- 0.64 0.301% * 0.2057% (0.57 0.02 0.02) = 0.001% HB3 GLU- 25 - HG LEU 80 9.34 +/- 1.11 0.057% * 0.1139% (0.31 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 11.87 +/- 0.92 0.011% * 0.1490% (0.41 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 73 10.82 +/- 0.56 0.017% * 0.0672% (0.18 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 73 10.98 +/- 1.16 0.015% * 0.0672% (0.18 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 14.66 +/- 0.89 0.003% * 0.3600% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 14.30 +/- 0.62 0.003% * 0.2776% (0.76 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 73 13.05 +/- 0.55 0.006% * 0.0907% (0.25 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 19 13.20 +/- 1.71 0.006% * 0.0809% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 73 15.28 +/- 0.52 0.002% * 0.1176% (0.32 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 73 17.48 +/- 0.55 0.001% * 0.1176% (0.32 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 17.26 +/- 1.26 0.001% * 0.0844% (0.23 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 73 14.52 +/- 0.87 0.003% * 0.0264% (0.07 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 21.86 +/- 0.67 0.000% * 0.3600% (0.99 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 19.58 +/- 1.21 0.001% * 0.1477% (0.41 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 18.70 +/- 1.14 0.001% * 0.0844% (0.23 0.02 0.02) = 0.000% HG3 PRO 58 - HG12 ILE 19 21.29 +/- 0.50 0.000% * 0.1493% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 73 18.47 +/- 0.67 0.001% * 0.0445% (0.12 0.02 0.02) = 0.000% HB2 LEU 115 - HG12 ILE 19 22.35 +/- 0.80 0.000% * 0.1363% (0.38 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 73 19.94 +/- 0.46 0.000% * 0.0488% (0.13 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 24.95 +/- 1.21 0.000% * 0.1477% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 80 21.35 +/- 1.27 0.000% * 0.0559% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 73 21.58 +/- 0.52 0.000% * 0.0577% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 22.81 +/- 1.20 0.000% * 0.0725% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 26.13 +/- 0.55 0.000% * 0.1768% (0.49 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 80 23.23 +/- 1.50 0.000% * 0.0613% (0.17 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 80 24.19 +/- 1.29 0.000% * 0.0332% (0.09 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 97 (1.42, 1.42, 27.25 ppm): 3 diagonal assignments: * HG12 ILE 19 - HG12 ILE 19 (1.00) kept HG LEU 80 - HG LEU 80 (0.40) kept HG LEU 73 - HG LEU 73 (0.11) kept Peak 98 (1.25, 1.42, 27.25 ppm): 33 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 169.7: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 98.784% * 95.9343% (1.00 5.30 169.75) = 99.997% kept T HG LEU 71 - HG12 ILE 19 4.70 +/- 0.93 0.580% * 0.3244% (0.90 0.02 0.02) = 0.002% T HG LEU 71 - HG LEU 73 4.54 +/- 0.55 0.437% * 0.1059% (0.29 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 73 6.71 +/- 0.92 0.051% * 0.1181% (0.33 0.02 5.32) = 0.000% QB ALA 34 - HG LEU 73 5.69 +/- 0.47 0.099% * 0.0263% (0.07 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 19 9.40 +/- 0.86 0.005% * 0.3021% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 80 9.16 +/- 1.65 0.009% * 0.1370% (0.38 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 73 8.28 +/- 0.35 0.009% * 0.0987% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG12 ILE 19 10.23 +/- 0.58 0.003% * 0.3339% (0.92 0.02 8.15) = 0.000% HG2 LYS+ 74 - HG LEU 73 8.80 +/- 0.39 0.006% * 0.1090% (0.30 0.02 45.43) = 0.000% QB ALA 34 - HG12 ILE 19 8.73 +/- 0.91 0.008% * 0.0805% (0.22 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 80 10.39 +/- 0.99 0.003% * 0.0370% (0.10 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 12.53 +/- 0.76 0.001% * 0.1239% (0.34 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 80 13.68 +/- 0.91 0.000% * 0.1484% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 73 13.53 +/- 1.12 0.001% * 0.1117% (0.31 0.02 0.02) = 0.000% T HG LEU 71 - HG LEU 80 14.31 +/- 0.84 0.000% * 0.1331% (0.37 0.02 0.02) = 0.000% QG2 ILE 56 - HG12 ILE 19 14.90 +/- 0.38 0.000% * 0.1358% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 17.77 +/- 1.35 0.000% * 0.3422% (0.95 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 73 12.40 +/- 0.40 0.001% * 0.0443% (0.12 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 80 13.62 +/- 1.17 0.001% * 0.0557% (0.15 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 80 12.84 +/- 0.72 0.001% * 0.0330% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 17.84 +/- 1.06 0.000% * 0.2048% (0.57 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 16.76 +/- 0.73 0.000% * 0.1239% (0.34 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 73 13.33 +/- 0.61 0.001% * 0.0295% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 73 15.29 +/- 0.49 0.000% * 0.0669% (0.18 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 73 16.62 +/- 0.55 0.000% * 0.0987% (0.27 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 20.43 +/- 0.36 0.000% * 0.3021% (0.84 0.02 0.02) = 0.000% HG12 ILE 89 - HG12 ILE 19 19.05 +/- 0.44 0.000% * 0.0902% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 21.78 +/- 1.11 0.000% * 0.1403% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 23.33 +/- 0.96 0.000% * 0.0840% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 80 22.05 +/- 1.49 0.000% * 0.0294% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG12 ILE 19 26.50 +/- 0.46 0.000% * 0.0716% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 73 22.01 +/- 0.44 0.000% * 0.0234% (0.06 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.74, 1.42, 27.25 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.08, residual support = 169.7: * O T QD1 ILE 19 - HG12 ILE 19 2.16 +/- 0.00 89.327% * 96.7519% (1.00 4.08 169.75) = 99.990% kept QG1 VAL 43 - HG LEU 73 3.77 +/- 0.99 9.748% * 0.0754% (0.16 0.02 4.27) = 0.009% QG2 VAL 18 - HG12 ILE 19 6.30 +/- 0.35 0.156% * 0.3443% (0.73 0.02 22.64) = 0.001% T QD1 ILE 19 - HG LEU 73 5.80 +/- 0.56 0.311% * 0.1549% (0.33 0.02 5.32) = 0.001% QG2 VAL 18 - HG LEU 73 7.10 +/- 0.54 0.091% * 0.1125% (0.24 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 73 6.15 +/- 0.65 0.198% * 0.0478% (0.10 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 80 8.41 +/- 1.13 0.037% * 0.1625% (0.34 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 9.15 +/- 0.70 0.017% * 0.2308% (0.49 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 8.20 +/- 0.89 0.037% * 0.0947% (0.20 0.02 0.02) = 0.000% T QD1 ILE 19 - HG LEU 80 10.64 +/- 0.68 0.007% * 0.1945% (0.41 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 73 8.48 +/- 1.09 0.040% * 0.0306% (0.06 0.02 0.02) = 0.000% QG1 VAL 41 - HG12 ILE 19 10.33 +/- 0.79 0.008% * 0.1464% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 12.16 +/- 0.51 0.003% * 0.3961% (0.84 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 73 10.66 +/- 0.45 0.007% * 0.1294% (0.27 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 11.91 +/- 1.25 0.004% * 0.1412% (0.30 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 73 12.68 +/- 1.10 0.002% * 0.1495% (0.32 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 17.12 +/- 1.14 0.000% * 0.4576% (0.97 0.02 0.02) = 0.000% T QD1 LEU 98 - HG LEU 80 11.88 +/- 1.15 0.004% * 0.0385% (0.08 0.02 0.02) = 0.000% T QD1 LEU 98 - HG12 ILE 19 13.77 +/- 1.08 0.001% * 0.0938% (0.20 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 80 12.74 +/- 0.70 0.002% * 0.0600% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 18.11 +/- 1.11 0.000% * 0.1877% (0.40 0.02 0.02) = 0.000% Distance limit 2.94 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 = 169.7: * O T HA ILE 19 - HG13 ILE 19 2.52 +/- 0.60 99.199% * 98.9884% (1.00 5.75 169.75) = 100.000% kept T HA ILE 19 - HG LEU 71 6.68 +/- 0.44 0.700% * 0.0493% (0.14 0.02 0.02) = 0.000% HA THR 26 - HG13 ILE 19 10.24 +/- 0.44 0.052% * 0.0858% (0.25 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 14.51 +/- 0.35 0.006% * 0.3178% (0.92 0.02 0.02) = 0.000% HA THR 26 - HG LEU 71 10.70 +/- 0.44 0.034% * 0.0123% (0.04 0.02 0.02) = 0.000% T HA CYS 53 - HG13 ILE 19 19.18 +/- 0.56 0.001% * 0.3087% (0.90 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 14.18 +/- 0.54 0.006% * 0.0456% (0.13 0.02 0.02) = 0.000% HA SER 82 - HG13 ILE 19 21.60 +/- 0.51 0.001% * 0.1292% (0.38 0.02 0.02) = 0.000% T HA CYS 53 - HG LEU 71 19.86 +/- 0.46 0.001% * 0.0443% (0.13 0.02 0.02) = 0.000% HA SER 82 - HG LEU 71 21.31 +/- 0.82 0.001% * 0.0185% (0.05 0.02 0.02) = 0.000% Distance limit 3.69 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 = 169.7: * O T HB ILE 19 - HG13 ILE 19 2.59 +/- 0.30 91.620% * 97.5463% (1.00 5.00 169.75) = 99.993% kept T HB ILE 19 - HG LEU 71 4.17 +/- 0.38 6.886% * 0.0559% (0.14 0.02 0.02) = 0.004% HB2 GLN 17 - HG13 ILE 19 6.63 +/- 0.75 0.618% * 0.2209% (0.57 0.02 0.02) = 0.002% QB GLU- 15 - HG13 ILE 19 6.99 +/- 0.33 0.295% * 0.2209% (0.57 0.02 0.02) = 0.001% QB GLU- 15 - HG LEU 71 7.43 +/- 1.32 0.494% * 0.0317% (0.08 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 9.57 +/- 0.69 0.048% * 0.0317% (0.08 0.02 0.02) = 0.000% HG2 PRO 68 - HG13 ILE 19 14.71 +/- 1.04 0.003% * 0.3867% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 14.47 +/- 0.70 0.003% * 0.2982% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 19 13.25 +/- 1.94 0.007% * 0.0869% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 12.91 +/- 0.52 0.007% * 0.0554% (0.14 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 71 11.79 +/- 1.07 0.013% * 0.0125% (0.03 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 14.90 +/- 0.79 0.003% * 0.0427% (0.11 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 21.88 +/- 0.62 0.000% * 0.3867% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HG13 ILE 19 21.10 +/- 0.71 0.000% * 0.1604% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HG13 ILE 19 22.31 +/- 0.67 0.000% * 0.1464% (0.38 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 20.06 +/- 0.40 0.001% * 0.0554% (0.14 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG13 ILE 19 26.10 +/- 0.44 0.000% * 0.1899% (0.49 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 71 21.01 +/- 0.70 0.000% * 0.0210% (0.05 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 71 21.53 +/- 0.54 0.000% * 0.0230% (0.06 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG LEU 71 24.65 +/- 0.52 0.000% * 0.0272% (0.07 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.42, 1.25, 27.25 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.3, residual support = 169.7: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 98.903% * 97.0495% (1.00 5.30 169.75) = 99.999% kept T HG12 ILE 19 - HG LEU 71 4.70 +/- 0.93 0.581% * 0.0525% (0.14 0.02 0.02) = 0.000% T HG LEU 73 - HG LEU 71 4.54 +/- 0.55 0.437% * 0.0179% (0.05 0.02 0.02) = 0.000% T HG LEU 73 - HG13 ILE 19 6.71 +/- 0.92 0.051% * 0.1248% (0.34 0.02 5.32) = 0.000% HB3 LYS+ 74 - HG13 ILE 19 8.05 +/- 0.56 0.012% * 0.2072% (0.57 0.02 8.15) = 0.000% QB ALA 61 - HG13 ILE 19 11.68 +/- 0.74 0.001% * 0.3174% (0.87 0.02 0.02) = 0.000% HB3 LEU 67 - HG13 ILE 19 11.88 +/- 0.88 0.001% * 0.2657% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 9.22 +/- 0.53 0.005% * 0.0381% (0.10 0.02 0.02) = 0.000% T HG LEU 80 - HG13 ILE 19 13.68 +/- 0.91 0.000% * 0.3587% (0.98 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 14.99 +/- 0.82 0.000% * 0.2796% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 10.42 +/- 0.56 0.002% * 0.0297% (0.08 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 15.01 +/- 0.47 0.000% * 0.1925% (0.53 0.02 0.02) = 0.000% QB LEU 98 - HG13 ILE 19 14.11 +/- 0.92 0.000% * 0.1129% (0.31 0.02 0.02) = 0.000% QB LEU 98 - HG LEU 71 10.37 +/- 0.65 0.003% * 0.0162% (0.04 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 12.58 +/- 0.50 0.001% * 0.0455% (0.12 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 18.81 +/- 0.47 0.000% * 0.3627% (0.99 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 14.31 +/- 0.84 0.000% * 0.0514% (0.14 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 14.02 +/- 0.36 0.000% * 0.0276% (0.08 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 15.21 +/- 0.98 0.000% * 0.0401% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 23.12 +/- 1.15 0.000% * 0.2219% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 18.72 +/- 0.52 0.000% * 0.0520% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG13 ILE 19 22.65 +/- 1.35 0.000% * 0.0912% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 19.70 +/- 1.13 0.000% * 0.0318% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG LEU 71 18.15 +/- 1.17 0.000% * 0.0131% (0.04 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 = 3.97, residual support = 169.7: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.00 98.394% * 97.9414% (1.00 3.97 169.75) = 99.998% kept T QD1 ILE 19 - HG LEU 71 4.73 +/- 0.52 1.096% * 0.0708% (0.14 0.02 0.02) = 0.001% QG2 VAL 18 - HG13 ILE 19 6.24 +/- 0.33 0.182% * 0.3587% (0.73 0.02 22.64) = 0.001% QG1 VAL 43 - HG13 ILE 19 9.30 +/- 0.98 0.019% * 0.2404% (0.49 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 71 7.17 +/- 0.81 0.100% * 0.0345% (0.07 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 7.62 +/- 0.51 0.058% * 0.0514% (0.10 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 71 6.70 +/- 0.52 0.126% * 0.0219% (0.04 0.02 0.75) = 0.000% QG2 THR 46 - HG13 ILE 19 12.04 +/- 0.60 0.004% * 0.4126% (0.84 0.02 0.02) = 0.000% QG1 VAL 41 - HG13 ILE 19 10.58 +/- 0.85 0.008% * 0.1525% (0.31 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 17.32 +/- 1.02 0.000% * 0.4767% (0.97 0.02 0.02) = 0.000% QD1 LEU 98 - HG13 ILE 19 13.95 +/- 1.01 0.002% * 0.0978% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 13.55 +/- 0.81 0.002% * 0.0683% (0.14 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 13.47 +/- 0.52 0.002% * 0.0591% (0.12 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 71 10.89 +/- 0.83 0.007% * 0.0140% (0.03 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 105 (4.18, 0.74, 12.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.7, residual support = 169.7: * T HA ILE 19 - QD1 ILE 19 3.11 +/- 0.12 98.930% * 98.9709% (1.00 4.70 169.75) = 99.999% kept HA THR 26 - QD1 ILE 19 6.77 +/- 0.33 0.995% * 0.1050% (0.25 0.02 0.02) = 0.001% HA GLU- 25 - QD1 ILE 19 10.52 +/- 0.26 0.068% * 0.3886% (0.92 0.02 0.02) = 0.000% HA CYS 53 - QD1 ILE 19 17.12 +/- 0.37 0.004% * 0.3775% (0.90 0.02 0.02) = 0.000% HA SER 82 - QD1 ILE 19 17.21 +/- 0.49 0.004% * 0.1580% (0.38 0.02 0.02) = 0.000% Distance limit 3.40 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 = 3.97, residual support = 169.7: * O T HB ILE 19 - QD1 ILE 19 2.92 +/- 0.07 98.560% * 97.3613% (1.00 3.97 169.75) = 99.996% kept QB GLU- 15 - QD1 ILE 19 6.57 +/- 0.59 0.902% * 0.2780% (0.57 0.02 0.02) = 0.003% HB2 GLN 17 - QD1 ILE 19 7.26 +/- 0.40 0.453% * 0.2780% (0.57 0.02 0.02) = 0.001% HB3 GLU- 25 - QD1 ILE 19 10.32 +/- 0.56 0.054% * 0.3752% (0.76 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 13.95 +/- 0.71 0.009% * 0.4866% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 19 12.71 +/- 1.46 0.018% * 0.1093% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 19.22 +/- 0.49 0.001% * 0.4866% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 ILE 19 19.21 +/- 0.50 0.001% * 0.2018% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 ILE 19 19.92 +/- 0.57 0.001% * 0.1843% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 22.88 +/- 0.35 0.000% * 0.2390% (0.49 0.02 0.02) = 0.000% Distance limit 3.29 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 = 4.08, residual support = 169.7: * O T HG12 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 99.555% * 96.7164% (1.00 4.08 169.75) = 99.999% kept T HG LEU 73 - QD1 ILE 19 5.80 +/- 0.56 0.331% * 0.1617% (0.34 0.02 5.32) = 0.001% HB3 LYS+ 74 - QD1 ILE 19 7.08 +/- 0.41 0.087% * 0.2684% (0.57 0.02 8.15) = 0.000% T HG LEU 80 - QD1 ILE 19 10.64 +/- 0.68 0.008% * 0.4646% (0.98 0.02 0.02) = 0.000% QB ALA 61 - QD1 ILE 19 11.20 +/- 0.55 0.005% * 0.4112% (0.87 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 19 11.52 +/- 0.68 0.005% * 0.3442% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 11.79 +/- 0.63 0.004% * 0.3623% (0.76 0.02 0.02) = 0.000% T QB LEU 98 - QD1 ILE 19 11.93 +/- 0.54 0.004% * 0.1463% (0.31 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 14.20 +/- 0.38 0.001% * 0.2494% (0.53 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 16.57 +/- 0.32 0.000% * 0.4698% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 20.46 +/- 0.83 0.000% * 0.2875% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 19 19.00 +/- 1.03 0.000% * 0.1182% (0.25 0.02 0.02) = 0.000% Distance limit 3.51 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 = 3.97, residual support = 169.7: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.00 98.782% * 97.0402% (1.00 3.97 169.75) = 99.995% kept T HG LEU 71 - QD1 ILE 19 4.73 +/- 0.52 1.100% * 0.4389% (0.90 0.02 0.02) = 0.005% QG2 THR 39 - QD1 ILE 19 8.62 +/- 0.62 0.027% * 0.4088% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 19 9.01 +/- 0.46 0.020% * 0.4518% (0.92 0.02 8.15) = 0.000% QB ALA 34 - QD1 ILE 19 7.44 +/- 0.51 0.066% * 0.1090% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 15.58 +/- 0.85 0.001% * 0.4629% (0.95 0.02 0.02) = 0.000% QG2 ILE 56 - QD1 ILE 19 13.35 +/- 0.27 0.002% * 0.1837% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 15.07 +/- 0.65 0.001% * 0.2771% (0.57 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 17.26 +/- 0.43 0.000% * 0.4088% (0.84 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 ILE 19 16.04 +/- 0.48 0.001% * 0.1220% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 19 23.07 +/- 0.29 0.000% * 0.0969% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 0.74, 12.33 ppm): 1 diagonal assignment: * QD1 ILE 19 - QD1 ILE 19 (1.00) kept Peak 110 (4.63, 4.63, 51.23 ppm): 1 diagonal assignment: * HA ALA 20 - HA ALA 20 (1.00) kept Peak 111 (1.14, 4.63, 51.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 15.2: * O T QB ALA 20 - HA ALA 20 2.11 +/- 0.01 99.997% * 97.4600% (1.00 2.31 15.23) = 100.000% kept HB3 LEU 31 - HA ALA 20 14.05 +/- 0.57 0.001% * 0.5457% (0.65 0.02 0.02) = 0.000% QG2 VAL 107 - HA ALA 20 14.99 +/- 0.37 0.001% * 0.4776% (0.57 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 18.77 +/- 0.57 0.000% * 0.5794% (0.69 0.02 0.02) = 0.000% HG13 ILE 103 - HA ALA 20 17.61 +/- 0.70 0.000% * 0.1477% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 23.92 +/- 0.54 0.000% * 0.6754% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ALA 20 22.60 +/- 1.30 0.000% * 0.1142% (0.14 0.02 0.02) = 0.000% Distance limit 3.37 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 +/- 0.01 99.991% * 99.5063% (1.00 2.31 15.23) = 100.000% kept HA LEU 71 - QB ALA 20 10.07 +/- 0.24 0.009% * 0.3232% (0.38 0.02 0.02) = 0.000% HA LYS+ 102 - QB ALA 20 19.82 +/- 0.64 0.000% * 0.1704% (0.20 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 113 (1.14, 1.14, 19.25 ppm): 1 diagonal assignment: * QB ALA 20 - QB ALA 20 (1.00) kept Peak 114 (4.59, 4.59, 57.78 ppm): 1 diagonal assignment: * HA CYS 21 - HA CYS 21 (1.00) kept Peak 115 (3.08, 4.59, 57.78 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.77, residual support = 28.7: * O T HB2 CYS 21 - HA CYS 21 2.90 +/- 0.18 99.988% * 99.3241% (1.00 2.77 28.68) = 100.000% kept HB2 PHE 45 - HA CYS 21 13.18 +/- 0.28 0.012% * 0.2694% (0.38 0.02 0.02) = 0.000% QE LYS+ 111 - HA CYS 21 24.30 +/- 0.40 0.000% * 0.4064% (0.57 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.60, 4.59, 57.78 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.46, residual support = 28.7: * O T HB3 CYS 21 - HA CYS 21 2.39 +/- 0.15 99.998% * 99.4723% (0.69 2.46 28.68) = 100.000% kept HG2 MET 96 - HA CYS 21 14.96 +/- 0.48 0.002% * 0.5277% (0.45 0.02 0.02) = 0.000% Distance limit 3.72 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 = 2.42, residual support = 28.7: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 99.999% * 99.4627% (0.69 2.42 28.68) = 100.000% kept HG2 MET 96 - HB2 CYS 21 12.19 +/- 0.47 0.001% * 0.5373% (0.45 0.02 0.02) = 0.000% Distance limit 2.60 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 = 2.42, residual support = 28.7: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 99.999% * 99.2269% (0.69 2.42 28.68) = 100.000% kept HB2 PHE 45 - HB3 CYS 21 12.13 +/- 0.41 0.001% * 0.3082% (0.26 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 CYS 21 23.47 +/- 0.47 0.000% * 0.4649% (0.39 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 122 (2.60, 2.60, 28.30 ppm): 1 diagonal assignment: * HB3 CYS 21 - HB3 CYS 21 (0.47) kept Peak 123 (4.68, 4.68, 56.96 ppm): 1 diagonal assignment: * HA HIS 22 - HA HIS 22 (0.89) kept Peak 124 (3.50, 4.68, 56.96 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.3, residual support = 33.5: * O T HB2 HIS 22 - HA HIS 22 2.45 +/- 0.03 100.000% * 98.5671% (0.76 2.30 33.46) = 100.000% kept HA LEU 63 - HA HIS 22 20.50 +/- 0.46 0.000% * 1.0679% (0.94 0.02 0.02) = 0.000% HA2 GLY 101 - HA HIS 22 22.77 +/- 1.75 0.000% * 0.3651% (0.32 0.02 0.02) = 0.000% Distance limit 3.71 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 = 33.5: * O T HB3 HIS 22 - HA HIS 22 3.03 +/- 0.00 99.999% * 99.5174% (0.95 3.44 33.46) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 21.91 +/- 0.94 0.001% * 0.4826% (0.79 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 126 (4.68, 3.50, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.3, residual support = 33.5: * O T HA HIS 22 - HB2 HIS 22 2.45 +/- 0.03 99.997% * 98.2507% (0.76 2.30 33.46) = 100.000% kept HA VAL 43 - HB2 HIS 22 13.81 +/- 0.54 0.003% * 0.8542% (0.76 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 23.42 +/- 0.36 0.000% * 0.8950% (0.79 0.02 0.02) = 0.000% Distance limit 3.68 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 = 33.5: * O T HB3 HIS 22 - HB2 HIS 22 1.75 +/- 0.00 100.000% * 99.6098% (0.80 4.26 33.46) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 22.67 +/- 0.96 0.000% * 0.3902% (0.67 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.68, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 33.5: * O T HA HIS 22 - HB3 HIS 22 3.03 +/- 0.00 99.988% * 98.8250% (0.95 3.44 33.46) = 100.000% kept HA VAL 43 - HB3 HIS 22 13.72 +/- 0.37 0.012% * 0.5738% (0.95 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 22.46 +/- 0.40 0.001% * 0.6012% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 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 = 33.5: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.2220% (0.80 4.26 33.46) = 100.000% kept HA LEU 63 - HB3 HIS 22 22.22 +/- 0.42 0.000% * 0.5798% (1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 HIS 22 24.44 +/- 1.82 0.000% * 0.1982% (0.34 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 131 (3.24, 3.24, 29.58 ppm): 1 diagonal assignment: * HB3 HIS 22 - HB3 HIS 22 (1.00) kept Peak 132 (4.83, 4.83, 58.62 ppm): 1 diagonal assignment: * HA THR 23 - HA THR 23 (0.64) kept Peak 133 (1.28, 4.83, 58.62 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.25, residual support = 19.4: * O T QG2 THR 23 - HA THR 23 2.17 +/- 0.06 99.991% * 98.3922% (0.80 3.25 19.35) = 100.000% kept QG2 THR 77 - HA THR 23 11.04 +/- 0.42 0.006% * 0.1684% (0.22 0.02 0.02) = 0.000% QB ALA 34 - HA THR 23 13.96 +/- 0.25 0.001% * 0.5060% (0.67 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 16.62 +/- 0.39 0.000% * 0.3919% (0.52 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 23 15.71 +/- 0.71 0.001% * 0.1349% (0.18 0.02 0.02) = 0.000% T QG2 THR 39 - HA THR 23 17.91 +/- 0.48 0.000% * 0.1349% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 24.38 +/- 0.55 0.000% * 0.2716% (0.36 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 134 (4.83, 1.28, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.664, support = 3.25, residual support = 19.3: * O T HA THR 23 - QG2 THR 23 2.17 +/- 0.06 49.503% * 73.2997% (0.80 3.25 19.35) = 73.894% kept O HB THR 23 - QG2 THR 23 2.16 +/- 0.01 50.366% * 25.4516% (0.28 3.25 19.35) = 26.105% kept HA LEU 80 - QG2 THR 23 6.19 +/- 0.53 0.104% * 0.2317% (0.41 0.02 7.22) = 0.000% HA ASP- 78 - QG2 THR 23 10.75 +/- 0.50 0.003% * 0.5587% (0.99 0.02 0.02) = 0.000% HA ASP- 78 - QB ALA 91 8.46 +/- 1.03 0.020% * 0.0587% (0.10 0.02 0.02) = 0.000% HA LEU 80 - QB ALA 91 12.00 +/- 0.61 0.002% * 0.0244% (0.04 0.02 0.02) = 0.000% T HA THR 23 - QB ALA 91 15.71 +/- 0.71 0.000% * 0.0474% (0.08 0.02 0.02) = 0.000% T HA THR 23 - QG2 THR 39 17.91 +/- 0.48 0.000% * 0.1005% (0.18 0.02 0.02) = 0.000% HB THR 23 - QG2 THR 39 17.38 +/- 0.55 0.000% * 0.0349% (0.06 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 39 18.95 +/- 0.70 0.000% * 0.0516% (0.09 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 39 22.64 +/- 0.38 0.000% * 0.1244% (0.22 0.02 0.02) = 0.000% HB THR 23 - QB ALA 91 17.78 +/- 0.66 0.000% * 0.0165% (0.03 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.28, 1.28, 21.81 ppm): 3 diagonal assignments: * QG2 THR 23 - QG2 THR 23 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.05) kept QB ALA 91 - QB ALA 91 (0.02) kept Peak 136 (3.77, 3.77, 66.14 ppm): 1 diagonal assignment: * HA VAL 24 - HA VAL 24 (1.00) kept Peak 137 (1.10, 3.77, 66.14 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 65.6: * O T QG1 VAL 24 - HA VAL 24 2.62 +/- 0.48 99.953% * 98.4547% (1.00 3.41 65.60) = 100.000% kept HB3 LEU 31 - HA VAL 24 10.29 +/- 0.33 0.045% * 0.2590% (0.45 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 18.27 +/- 0.30 0.001% * 0.4825% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 27.75 +/- 1.16 0.000% * 0.5663% (0.98 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 24 24.07 +/- 0.48 0.000% * 0.2375% (0.41 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.09 A, kept. Peak 138 (3.77, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 65.6: * O T HA VAL 24 - QG1 VAL 24 2.62 +/- 0.48 99.997% * 99.2748% (1.00 3.41 65.60) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 17.69 +/- 0.57 0.002% * 0.3768% (0.65 0.02 0.02) = 0.000% HA ALA 61 - QG1 VAL 24 18.56 +/- 0.93 0.001% * 0.1297% (0.22 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 24 22.12 +/- 1.01 0.000% * 0.2186% (0.38 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 139 (1.10, 1.10, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 24 - QG1 VAL 24 (1.00) kept Peak 140 (4.18, 4.18, 61.45 ppm): 2 diagonal assignments: * HA GLU- 25 - HA GLU- 25 (1.00) kept HA SER 82 - HA SER 82 (0.20) kept Peak 141 (2.20, 4.18, 61.45 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 126.8: * O T HB2 GLU- 25 - HA GLU- 25 2.96 +/- 0.03 99.967% * 98.3583% (1.00 5.16 126.83) = 100.000% kept T HB2 GLU- 25 - HA SER 82 12.96 +/- 0.86 0.015% * 0.1235% (0.32 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 15.28 +/- 0.23 0.005% * 0.2158% (0.57 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 17.96 +/- 1.24 0.002% * 0.3736% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 14.92 +/- 0.38 0.006% * 0.0699% (0.18 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 20.47 +/- 0.56 0.001% * 0.3606% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 25 20.46 +/- 0.40 0.001% * 0.1300% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 25 20.12 +/- 1.06 0.001% * 0.0668% (0.18 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 23.05 +/- 0.96 0.000% * 0.1210% (0.32 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 24.94 +/- 0.56 0.000% * 0.1168% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 82 27.23 +/- 0.81 0.000% * 0.0421% (0.11 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 82 25.34 +/- 0.94 0.000% * 0.0216% (0.06 0.02 0.02) = 0.000% Distance limit 3.37 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 = 126.8: * O T HB3 GLU- 25 - HA GLU- 25 2.78 +/- 0.04 99.863% * 96.8331% (1.00 5.00 126.83) = 100.000% kept HG3 GLN 30 - HA GLU- 25 8.77 +/- 0.64 0.112% * 0.0966% (0.25 0.02 0.02) = 0.000% T HB ILE 19 - HA GLU- 25 13.23 +/- 0.44 0.009% * 0.2960% (0.76 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA SER 82 13.37 +/- 0.98 0.009% * 0.1255% (0.32 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 18.57 +/- 1.03 0.001% * 0.3664% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 20.29 +/- 0.35 0.001% * 0.3664% (0.95 0.02 0.02) = 0.000% T HB ILE 19 - HA SER 82 19.60 +/- 0.48 0.001% * 0.0959% (0.25 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 24.59 +/- 0.48 0.000% * 0.3235% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 20.68 +/- 0.48 0.001% * 0.1048% (0.27 0.02 0.02) = 0.000% HG3 GLN 30 - HA SER 82 17.39 +/- 1.06 0.002% * 0.0313% (0.08 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 25.73 +/- 0.98 0.000% * 0.2349% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 26.71 +/- 0.69 0.000% * 0.2661% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 23.79 +/- 0.56 0.000% * 0.1125% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 29.20 +/- 0.45 0.000% * 0.3474% (0.90 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 25.17 +/- 0.67 0.000% * 0.1187% (0.31 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 25.57 +/- 0.93 0.000% * 0.1187% (0.31 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 31.47 +/- 0.78 0.000% * 0.0862% (0.22 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 31.02 +/- 0.85 0.000% * 0.0761% (0.20 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.52, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.8: * O T HG2 GLU- 25 - HA GLU- 25 2.11 +/- 0.23 99.965% * 98.9747% (1.00 4.31 126.83) = 100.000% kept HB3 TRP 87 - HA SER 82 8.44 +/- 0.12 0.030% * 0.0667% (0.15 0.02 0.02) = 0.000% T HG2 GLU- 25 - HA SER 82 12.90 +/- 0.86 0.003% * 0.1487% (0.32 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 13.51 +/- 0.35 0.002% * 0.2058% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HA GLU- 25 20.87 +/- 0.30 0.000% * 0.1565% (0.34 0.02 0.02) = 0.000% HB3 PHE 95 - HA SER 82 19.40 +/- 0.40 0.000% * 0.0507% (0.11 0.02 0.02) = 0.000% HG3 GLN 116 - HA GLU- 25 33.16 +/- 0.35 0.000% * 0.1722% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HA GLU- 25 31.89 +/- 0.53 0.000% * 0.1276% (0.28 0.02 0.02) = 0.000% HG3 GLN 116 - HA SER 82 29.98 +/- 0.49 0.000% * 0.0558% (0.12 0.02 0.02) = 0.000% HG2 GLN 116 - HA SER 82 29.18 +/- 0.71 0.000% * 0.0413% (0.09 0.02 0.02) = 0.000% Distance limit 3.68 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 = 126.8: * O T HG3 GLU- 25 - HA GLU- 25 3.33 +/- 0.09 99.810% * 97.5709% (1.00 3.72 126.83) = 100.000% kept HB2 GLU- 79 - HA SER 82 10.46 +/- 0.50 0.112% * 0.1031% (0.20 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 25 12.77 +/- 0.92 0.036% * 0.3181% (0.61 0.02 0.02) = 0.000% T HG3 GLU- 25 - HA SER 82 13.85 +/- 0.69 0.021% * 0.1699% (0.32 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 16.24 +/- 0.90 0.008% * 0.2352% (0.45 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 17.38 +/- 1.60 0.007% * 0.0762% (0.15 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 19.34 +/- 0.61 0.003% * 0.1607% (0.31 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 25.78 +/- 0.63 0.000% * 0.4962% (0.95 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 24.59 +/- 1.67 0.001% * 0.2352% (0.45 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 21.18 +/- 0.54 0.002% * 0.0894% (0.17 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 25.71 +/- 0.59 0.000% * 0.2760% (0.53 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 25.99 +/- 0.93 0.000% * 0.0762% (0.15 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLU- 25 29.71 +/- 0.52 0.000% * 0.1458% (0.28 0.02 0.02) = 0.000% HB2 PRO 58 - HA SER 82 28.71 +/- 0.47 0.000% * 0.0472% (0.09 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 3 structures by 0.11 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 126.8: * O T HA GLU- 25 - HB2 GLU- 25 2.96 +/- 0.03 99.977% * 99.1483% (1.00 5.16 126.83) = 100.000% kept T HA SER 82 - HB2 GLU- 25 12.96 +/- 0.86 0.015% * 0.2330% (0.61 0.02 0.02) = 0.000% HA ILE 19 - HB2 GLU- 25 14.45 +/- 0.46 0.008% * 0.3547% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HB2 GLU- 25 25.06 +/- 0.46 0.000% * 0.2639% (0.69 0.02 0.02) = 0.000% Distance limit 3.61 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 = 5.16, residual support = 126.8: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.994% * 97.7532% (1.00 5.16 126.83) = 100.000% kept HG3 GLN 30 - HB2 GLU- 25 9.25 +/- 0.80 0.005% * 0.0945% (0.25 0.02 0.02) = 0.000% HB ILE 19 - HB2 GLU- 25 13.49 +/- 0.56 0.000% * 0.2895% (0.76 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 18.62 +/- 1.01 0.000% * 0.3584% (0.95 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 20.08 +/- 0.50 0.000% * 0.3584% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 26.09 +/- 0.51 0.000% * 0.3164% (0.84 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 26.50 +/- 1.39 0.000% * 0.2298% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 27.62 +/- 0.73 0.000% * 0.2602% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 30.67 +/- 0.48 0.000% * 0.3397% (0.90 0.02 0.02) = 0.000% Distance limit 2.46 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 = 4.47, residual support = 126.8: * O T HG2 GLU- 25 - HB2 GLU- 25 2.88 +/- 0.19 99.995% * 99.3588% (1.00 4.47 126.83) = 100.000% kept HB3 TRP 87 - HB2 GLU- 25 15.32 +/- 0.39 0.005% * 0.1992% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HB2 GLU- 25 22.40 +/- 0.28 0.000% * 0.1516% (0.34 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 GLU- 25 34.44 +/- 0.34 0.000% * 0.1668% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HB2 GLU- 25 33.15 +/- 0.55 0.000% * 0.1236% (0.28 0.02 0.02) = 0.000% Distance limit 3.31 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 = 3.9, residual support = 126.8: * O T HG3 GLU- 25 - HB2 GLU- 25 2.75 +/- 0.10 99.983% * 98.3577% (1.00 3.90 126.83) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 12.19 +/- 0.94 0.015% * 0.3062% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 17.77 +/- 0.96 0.002% * 0.2263% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 26.21 +/- 0.64 0.000% * 0.4775% (0.95 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 25.29 +/- 1.78 0.000% * 0.2263% (0.45 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 27.18 +/- 0.60 0.000% * 0.2656% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 GLU- 25 30.20 +/- 0.53 0.000% * 0.1404% (0.28 0.02 0.02) = 0.000% Distance limit 2.96 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 = 126.8: * O T HA GLU- 25 - HB3 GLU- 25 2.78 +/- 0.04 99.986% * 99.1212% (1.00 5.00 126.83) = 100.000% kept T HA SER 82 - HB3 GLU- 25 13.37 +/- 0.98 0.009% * 0.2405% (0.61 0.02 0.02) = 0.000% T HA ILE 19 - HB3 GLU- 25 14.61 +/- 0.60 0.005% * 0.3660% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HB3 GLU- 25 25.49 +/- 0.64 0.000% * 0.2723% (0.69 0.02 0.02) = 0.000% Distance limit 3.31 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 = 5.16, residual support = 126.8: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 98.8475% (1.00 5.16 126.83) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 17.83 +/- 1.34 0.000% * 0.3755% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 17.23 +/- 0.26 0.000% * 0.2169% (0.57 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 21.68 +/- 0.67 0.000% * 0.3624% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB3 GLU- 25 22.10 +/- 0.62 0.000% * 0.1307% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLU- 25 22.06 +/- 1.25 0.000% * 0.0671% (0.18 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 152 (2.01, 2.01, 28.95 ppm): 1 diagonal assignment: * HB3 GLU- 25 - HB3 GLU- 25 (1.00) kept Peak 153 (2.52, 2.01, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.8: * O T HG2 GLU- 25 - HB3 GLU- 25 2.83 +/- 0.09 99.996% * 99.3545% (1.00 4.44 126.83) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 15.56 +/- 0.54 0.004% * 0.2006% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HB3 GLU- 25 22.56 +/- 0.26 0.000% * 0.1526% (0.34 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 GLU- 25 34.66 +/- 0.30 0.000% * 0.1679% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HB3 GLU- 25 33.36 +/- 0.51 0.000% * 0.1244% (0.28 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.33, 2.01, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 126.8: * O T HG3 GLU- 25 - HB3 GLU- 25 2.30 +/- 0.06 99.995% * 98.3446% (1.00 3.87 126.83) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 12.84 +/- 1.12 0.004% * 0.3086% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 17.19 +/- 1.19 0.001% * 0.2281% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 26.71 +/- 0.92 0.000% * 0.4813% (0.95 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 25.77 +/- 1.95 0.000% * 0.2281% (0.45 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 27.38 +/- 0.62 0.000% * 0.2677% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 25 30.50 +/- 0.51 0.000% * 0.1415% (0.28 0.02 0.02) = 0.000% Distance limit 2.50 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 = 126.8: * O T HA GLU- 25 - HG2 GLU- 25 2.11 +/- 0.23 99.997% * 98.9827% (1.00 4.31 126.83) = 100.000% kept T HA SER 82 - HG2 GLU- 25 12.90 +/- 0.86 0.003% * 0.2784% (0.61 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 16.27 +/- 0.38 0.001% * 0.4237% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HG2 GLU- 25 26.49 +/- 0.47 0.000% * 0.3153% (0.69 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 156 (2.20, 2.52, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.47, residual support = 126.8: * O T HB2 GLU- 25 - HG2 GLU- 25 2.88 +/- 0.19 99.995% * 98.6722% (1.00 4.47 126.83) = 100.000% kept HB2 MET 96 - HG2 GLU- 25 17.24 +/- 0.26 0.002% * 0.2499% (0.57 0.02 0.02) = 0.000% QG GLN 17 - HG2 GLU- 25 19.30 +/- 1.34 0.001% * 0.4326% (0.98 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 22.24 +/- 0.68 0.001% * 0.4175% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 25 21.58 +/- 0.68 0.001% * 0.1505% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 25 21.40 +/- 1.11 0.001% * 0.0773% (0.18 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 157 (2.01, 2.52, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.8: * O T HB3 GLU- 25 - HG2 GLU- 25 2.83 +/- 0.09 99.940% * 97.3988% (1.00 4.44 126.83) = 100.000% kept HG3 GLN 30 - HG2 GLU- 25 10.25 +/- 0.81 0.053% * 0.1094% (0.25 0.02 0.02) = 0.000% HB ILE 19 - HG2 GLU- 25 14.89 +/- 0.53 0.005% * 0.3352% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 19.69 +/- 1.09 0.001% * 0.4149% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 21.89 +/- 0.42 0.000% * 0.4149% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 26.31 +/- 0.46 0.000% * 0.3663% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 27.37 +/- 1.16 0.000% * 0.2660% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 28.39 +/- 0.79 0.000% * 0.3013% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 31.13 +/- 0.43 0.000% * 0.3933% (0.90 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 158 (2.52, 2.52, 37.82 ppm): 1 diagonal assignment: * HG2 GLU- 25 - HG2 GLU- 25 (1.00) kept Peak 159 (2.33, 2.52, 37.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 126.8: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 99.999% * 98.0735% (1.00 3.31 126.83) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 14.14 +/- 0.94 0.000% * 0.3592% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 16.76 +/- 1.16 0.000% * 0.2655% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 27.54 +/- 0.54 0.000% * 0.5602% (0.95 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 26.34 +/- 1.60 0.000% * 0.2655% (0.45 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 27.42 +/- 0.58 0.000% * 0.3115% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 25 31.67 +/- 0.52 0.000% * 0.1646% (0.28 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.18, 2.33, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 126.8: * O T HA GLU- 25 - HG3 GLU- 25 3.33 +/- 0.09 99.972% * 98.8225% (1.00 3.72 126.83) = 100.000% kept T HA SER 82 - HG3 GLU- 25 13.85 +/- 0.69 0.021% * 0.3222% (0.61 0.02 0.02) = 0.000% T HA ILE 19 - HG3 GLU- 25 16.61 +/- 0.39 0.007% * 0.4904% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HG3 GLU- 25 27.36 +/- 0.52 0.000% * 0.3649% (0.69 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.04 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.9, residual support = 126.8: * O T HB2 GLU- 25 - HG3 GLU- 25 2.75 +/- 0.10 99.997% * 98.4793% (1.00 3.90 126.83) = 100.000% kept QG GLN 17 - HG3 GLU- 25 19.57 +/- 1.31 0.001% * 0.4954% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HG3 GLU- 25 18.58 +/- 0.22 0.001% * 0.2862% (0.57 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 23.21 +/- 0.57 0.000% * 0.4781% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG3 GLU- 25 22.64 +/- 0.40 0.000% * 0.1724% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 25 22.63 +/- 1.14 0.000% * 0.0885% (0.18 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.17 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 126.8: * O T HB3 GLU- 25 - HG3 GLU- 25 2.30 +/- 0.06 99.988% * 97.0226% (1.00 3.87 126.83) = 100.000% kept HG3 GLN 30 - HG3 GLU- 25 10.81 +/- 0.63 0.010% * 0.1252% (0.25 0.02 0.02) = 0.000% HB ILE 19 - HG3 GLU- 25 15.43 +/- 0.51 0.001% * 0.3836% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 19.94 +/- 1.00 0.000% * 0.4749% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 22.25 +/- 0.45 0.000% * 0.4749% (0.95 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 27.51 +/- 0.49 0.000% * 0.4193% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 28.07 +/- 1.12 0.000% * 0.3045% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 29.17 +/- 0.71 0.000% * 0.3448% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 32.41 +/- 0.46 0.000% * 0.4502% (0.90 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.52, 2.33, 37.82 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 126.8: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.1364% (1.00 3.31 126.83) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 16.58 +/- 0.39 0.000% * 0.2684% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HG3 GLU- 25 24.12 +/- 0.29 0.000% * 0.2042% (0.34 0.02 0.02) = 0.000% HG3 GLN 116 - HG3 GLU- 25 36.34 +/- 0.33 0.000% * 0.2246% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HG3 GLU- 25 35.07 +/- 0.52 0.000% * 0.1664% (0.28 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 164 (2.33, 2.33, 37.82 ppm): 1 diagonal assignment: * HG3 GLU- 25 - HG3 GLU- 25 (1.00) kept Peak 165 (4.15, 4.15, 66.74 ppm): 1 diagonal assignment: * HA THR 26 - HA THR 26 (1.00) kept Peak 166 (4.23, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 28.5: * O T HB THR 26 - HA THR 26 2.95 +/- 0.03 100.000% * 36.7127% (1.00 0.02 28.46) = 100.000% kept HA ASP- 62 - HA THR 26 23.98 +/- 0.52 0.000% * 33.8901% (0.92 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 30.89 +/- 0.34 0.000% * 29.3972% (0.80 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 20 structures by 0.55 A, eliminated. Peak unassigned. Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.01, residual support = 28.5: * O T QG2 THR 26 - HA THR 26 2.79 +/- 0.06 99.984% * 97.1354% (1.00 3.01 28.46) = 100.000% kept HB2 LYS+ 74 - HA THR 26 12.50 +/- 0.49 0.013% * 0.5780% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 22.04 +/- 1.43 0.000% * 0.6388% (0.99 0.02 0.02) = 0.000% T HB3 LEU 40 - HA THR 26 18.22 +/- 0.66 0.001% * 0.1792% (0.28 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 23.73 +/- 0.53 0.000% * 0.4170% (0.65 0.02 0.02) = 0.000% HG LEU 104 - HA THR 26 20.72 +/- 0.83 0.001% * 0.1276% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 27.21 +/- 0.78 0.000% * 0.6220% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA THR 26 25.84 +/- 0.77 0.000% * 0.1276% (0.20 0.02 0.02) = 0.000% QB ALA 120 - HA THR 26 25.93 +/- 0.35 0.000% * 0.0872% (0.14 0.02 0.02) = 0.000% HG LEU 115 - HA THR 26 27.41 +/- 1.35 0.000% * 0.0872% (0.14 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.15, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.999, support = 0.02, residual support = 28.4: * O T HA THR 26 - HB THR 26 2.95 +/- 0.03 99.687% * 22.7542% (1.00 0.02 28.46) = 99.905% kept HA ASN 28 - HB THR 26 8.05 +/- 0.07 0.244% * 7.0230% (0.31 0.02 0.15) = 0.076% HA ILE 19 - HB THR 26 10.22 +/- 0.38 0.060% * 5.6738% (0.25 0.02 0.02) = 0.015% HA ALA 34 - HB THR 26 15.09 +/- 0.38 0.006% * 11.0757% (0.49 0.02 0.02) = 0.003% HA1 GLY 101 - HB THR 26 19.15 +/- 2.39 0.002% * 15.6300% (0.69 0.02 0.02) = 0.001% HA CYS 53 - HB THR 26 21.89 +/- 0.43 0.001% * 11.0757% (0.49 0.02 0.02) = 0.000% HA GLU- 114 - HB THR 26 29.10 +/- 0.49 0.000% * 19.0059% (0.84 0.02 0.02) = 0.000% HA LEU 115 - HB THR 26 25.51 +/- 0.36 0.000% * 7.7616% (0.34 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 20 structures by 0.46 A, eliminated. Peak unassigned. Peak 169 (4.23, 4.23, 69.37 ppm): 1 diagonal assignment: * HB THR 26 - HB THR 26 (1.00) kept Peak 170 (1.50, 4.23, 69.37 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 28.5: * O T QG2 THR 26 - HB THR 26 2.16 +/- 0.01 99.994% * 97.0818% (1.00 2.96 28.46) = 100.000% kept HB2 LYS+ 74 - HB THR 26 11.20 +/- 0.52 0.005% * 0.5889% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 21.66 +/- 1.37 0.000% * 0.6508% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - HB THR 26 19.55 +/- 0.79 0.000% * 0.1826% (0.28 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 23.90 +/- 0.53 0.000% * 0.4248% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 27.69 +/- 0.75 0.000% * 0.6337% (0.97 0.02 0.02) = 0.000% HG LEU 104 - HB THR 26 22.03 +/- 0.77 0.000% * 0.1299% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB THR 26 26.32 +/- 0.66 0.000% * 0.1299% (0.20 0.02 0.02) = 0.000% T QB ALA 120 - HB THR 26 26.13 +/- 0.31 0.000% * 0.0889% (0.14 0.02 0.02) = 0.000% HG LEU 115 - HB THR 26 26.81 +/- 1.28 0.000% * 0.0889% (0.14 0.02 0.02) = 0.000% Distance limit 3.05 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 = 3.01, residual support = 28.5: * O T HA THR 26 - QG2 THR 26 2.79 +/- 0.06 98.685% * 97.7970% (1.00 3.01 28.46) = 99.997% kept HA ASN 28 - QG2 THR 26 6.44 +/- 0.10 0.671% * 0.2003% (0.31 0.02 0.15) = 0.001% HA ILE 19 - QG2 THR 26 6.59 +/- 0.30 0.609% * 0.1618% (0.25 0.02 0.02) = 0.001% HA ALA 34 - QG2 THR 26 11.11 +/- 0.41 0.026% * 0.3159% (0.49 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 15.19 +/- 1.99 0.005% * 0.4458% (0.69 0.02 0.02) = 0.000% HA CYS 53 - QG2 THR 26 17.13 +/- 0.42 0.002% * 0.3159% (0.49 0.02 0.02) = 0.000% T HA GLU- 114 - QG2 THR 26 23.06 +/- 0.46 0.000% * 0.5420% (0.84 0.02 0.02) = 0.000% T HA LEU 115 - QG2 THR 26 19.91 +/- 0.38 0.001% * 0.2214% (0.34 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 28.5: * O T HB THR 26 - QG2 THR 26 2.16 +/- 0.01 100.000% * 98.8475% (1.00 2.96 28.46) = 100.000% kept HA ASP- 62 - QG2 THR 26 17.84 +/- 0.45 0.000% * 0.6171% (0.92 0.02 0.02) = 0.000% T HA SER 117 - QG2 THR 26 24.29 +/- 0.38 0.000% * 0.5353% (0.80 0.02 0.02) = 0.000% Distance limit 2.79 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 = 95.0: * O T HB2 TRP 27 - HA TRP 27 2.97 +/- 0.02 99.979% * 99.3516% (1.00 4.44 95.03) = 100.000% kept HA THR 77 - HA TRP 27 12.37 +/- 0.42 0.020% * 0.2007% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 19.67 +/- 0.50 0.001% * 0.4477% (1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 95.0: * O T HB3 TRP 27 - HA TRP 27 2.28 +/- 0.03 99.995% * 98.7363% (1.00 4.44 95.03) = 100.000% kept HB2 PHE 97 - HA TRP 27 15.54 +/- 0.28 0.001% * 0.4436% (1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 16.30 +/- 1.75 0.001% * 0.3054% (0.69 0.02 0.02) = 0.000% HB3 PHE 60 - HA TRP 27 15.34 +/- 0.47 0.001% * 0.2164% (0.49 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 15.17 +/- 0.39 0.001% * 0.1993% (0.45 0.02 0.02) = 0.000% QE LYS+ 38 - HA TRP 27 17.05 +/- 0.61 0.001% * 0.0990% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 177 (4.49, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 95.0: * O T HA TRP 27 - HB2 TRP 27 2.97 +/- 0.02 99.996% * 98.9964% (1.00 4.44 95.03) = 100.000% kept HA ALA 91 - HB2 TRP 27 17.31 +/- 0.69 0.003% * 0.4118% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 19.78 +/- 0.37 0.001% * 0.3572% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 23.36 +/- 0.57 0.000% * 0.2347% (0.53 0.02 0.02) = 0.000% Distance limit 3.69 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 = 95.0: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 98.8702% (1.00 4.97 95.03) = 100.000% kept QE LYS+ 106 - HB2 TRP 27 16.03 +/- 1.82 0.000% * 0.2730% (0.69 0.02 0.02) = 0.000% HB2 PHE 97 - HB2 TRP 27 16.49 +/- 0.27 0.000% * 0.3966% (1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 16.61 +/- 0.45 0.000% * 0.1935% (0.49 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 16.86 +/- 0.40 0.000% * 0.1782% (0.45 0.02 0.02) = 0.000% QE LYS+ 38 - HB2 TRP 27 18.38 +/- 0.71 0.000% * 0.0885% (0.22 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 180 (4.49, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 95.0: * O T HA TRP 27 - HB3 TRP 27 2.28 +/- 0.03 99.999% * 98.9970% (1.00 4.44 95.03) = 100.000% kept HA ALA 91 - HB3 TRP 27 16.55 +/- 0.67 0.001% * 0.4115% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 18.84 +/- 0.38 0.000% * 0.3569% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 21.97 +/- 0.54 0.000% * 0.2345% (0.53 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 181 (3.56, 2.99, 30.32 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 95.0: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.997% * 99.4211% (1.00 4.97 95.03) = 100.000% kept HA THR 77 - HB3 TRP 27 10.33 +/- 0.42 0.002% * 0.1792% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 18.22 +/- 0.52 0.000% * 0.3997% (1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 182 (2.99, 2.99, 30.32 ppm): 1 diagonal assignment: * HB3 TRP 27 - HB3 TRP 27 (1.00) kept Peak 183 (4.13, 4.13, 56.27 ppm): 1 diagonal assignment: * HA ASN 28 - HA ASN 28 (1.00) kept Peak 184 (2.93, 4.13, 56.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 75.5: * O T HB2 ASN 28 - HA ASN 28 3.02 +/- 0.02 99.337% * 97.8865% (1.00 3.59 75.48) = 99.998% kept T HB2 ASN 35 - HA ASN 28 7.71 +/- 0.60 0.401% * 0.2445% (0.45 0.02 0.02) = 0.001% QE LYS+ 33 - HA ASN 28 9.33 +/- 1.29 0.171% * 0.5346% (0.98 0.02 0.02) = 0.001% HB2 ASP- 86 - HA ASN 28 9.97 +/- 0.39 0.079% * 0.4368% (0.80 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 17.77 +/- 0.67 0.002% * 0.2870% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 28 14.60 +/- 0.70 0.008% * 0.0842% (0.15 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 21.29 +/- 1.48 0.001% * 0.5264% (0.97 0.02 0.02) = 0.000% Distance limit 3.36 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 = 3.74, residual support = 75.5: * O T HB3 ASN 28 - HA ASN 28 2.36 +/- 0.02 99.816% * 99.1806% (1.00 3.74 75.48) = 99.999% kept HG2 GLN 30 - HA ASN 28 6.79 +/- 0.28 0.184% * 0.4891% (0.92 0.02 7.65) = 0.001% QE LYS+ 121 - HA ASN 28 20.62 +/- 1.49 0.000% * 0.2375% (0.45 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASN 28 21.16 +/- 1.69 0.000% * 0.0928% (0.18 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.13, 2.93, 38.30 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 75.5: * O T HA ASN 28 - HB2 ASN 28 3.02 +/- 0.02 94.110% * 96.2822% (1.00 3.59 75.48) = 99.990% kept HA THR 26 - HB2 ASN 28 5.60 +/- 0.23 2.415% * 0.1656% (0.31 0.02 0.15) = 0.004% HA ALA 34 - HB2 ASN 35 5.64 +/- 0.19 2.249% * 0.1579% (0.29 0.02 18.26) = 0.004% HA1 GLY 101 - HB2 ASN 35 7.77 +/- 1.78 0.770% * 0.1336% (0.25 0.02 0.02) = 0.001% T HA ASN 28 - HB2 ASN 35 7.71 +/- 0.60 0.379% * 0.1669% (0.31 0.02 0.02) = 0.001% HA ALA 34 - HB2 ASN 28 12.05 +/- 0.11 0.023% * 0.5075% (0.95 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 13.39 +/- 2.36 0.019% * 0.4296% (0.80 0.02 0.02) = 0.000% HA THR 26 - HB2 ASN 35 11.93 +/- 0.43 0.025% * 0.0515% (0.10 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 28 14.66 +/- 0.56 0.007% * 0.0940% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 25.31 +/- 0.54 0.000% * 0.5353% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 23.92 +/- 0.55 0.000% * 0.1665% (0.31 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 28.14 +/- 0.53 0.000% * 0.3471% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 28.24 +/- 0.83 0.000% * 0.3471% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 24.07 +/- 1.37 0.000% * 0.0878% (0.16 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 29.98 +/- 1.21 0.000% * 0.2823% (0.53 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 35 20.96 +/- 0.86 0.001% * 0.0292% (0.05 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 26.51 +/- 0.48 0.000% * 0.1080% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 30.10 +/- 0.72 0.000% * 0.1080% (0.20 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 187 (2.93, 2.93, 38.30 ppm): 2 diagonal assignments: * HB2 ASN 28 - HB2 ASN 28 (1.00) kept HB2 ASN 35 - HB2 ASN 35 (0.14) kept Peak 188 (2.73, 2.93, 38.30 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.27, residual support = 75.5: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.972% * 99.1208% (1.00 5.27 75.48) = 100.000% kept HG2 GLN 30 - HB2 ASN 28 7.69 +/- 0.35 0.015% * 0.3470% (0.92 0.02 7.65) = 0.000% T HB3 ASN 28 - HB2 ASN 35 8.12 +/- 0.56 0.011% * 0.1169% (0.31 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 ASN 35 10.34 +/- 0.58 0.003% * 0.1079% (0.29 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 23.20 +/- 1.51 0.000% * 0.1685% (0.45 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 19.45 +/- 1.33 0.000% * 0.0524% (0.14 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 28 24.10 +/- 1.69 0.000% * 0.0658% (0.18 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 35 20.09 +/- 1.67 0.000% * 0.0205% (0.05 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.13, 2.73, 38.30 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 75.5: * O T HA ASN 28 - HB3 ASN 28 2.36 +/- 0.02 99.837% * 97.3740% (1.00 3.74 75.48) = 100.000% kept HA THR 26 - HB3 ASN 28 7.06 +/- 0.18 0.143% * 0.1606% (0.31 0.02 0.15) = 0.000% HA1 GLY 101 - HB3 ASN 28 11.89 +/- 2.36 0.011% * 0.4165% (0.80 0.02 0.02) = 0.000% HA ALA 34 - HB3 ASN 28 11.62 +/- 0.17 0.007% * 0.4921% (0.95 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 ASN 28 14.39 +/- 0.64 0.002% * 0.0911% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 24.30 +/- 0.74 0.000% * 0.5190% (1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 26.95 +/- 0.68 0.000% * 0.3365% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 27.99 +/- 1.03 0.000% * 0.3365% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 29.01 +/- 1.29 0.000% * 0.2737% (0.53 0.02 0.02) = 0.000% Distance limit 3.51 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 = 5.27, residual support = 75.5: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.982% * 98.5518% (1.00 5.27 75.48) = 100.000% kept T HB2 ASN 35 - HB3 ASN 28 8.12 +/- 0.56 0.011% * 0.1676% (0.45 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 28 10.44 +/- 1.50 0.004% * 0.3664% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 9.90 +/- 0.55 0.003% * 0.2993% (0.80 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 18.77 +/- 0.73 0.000% * 0.1966% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 28 15.92 +/- 0.73 0.000% * 0.0577% (0.15 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 23.37 +/- 1.49 0.000% * 0.3607% (0.97 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.73, 2.73, 38.30 ppm): 1 diagonal assignment: * HB3 ASN 28 - HB3 ASN 28 (1.00) kept Peak 192 (4.00, 4.00, 59.66 ppm): 3 diagonal assignments: * HA GLU- 29 - HA GLU- 29 (1.00) kept HA LYS+ 33 - HA LYS+ 33 (0.26) kept HA GLN 32 - HA GLN 32 (0.10) kept Peak 193 (2.25, 4.00, 59.66 ppm): 33 chemical-shift based assignments, quality = 0.998, support = 4.9, residual support = 83.0: * O T HB2 GLU- 29 - HA GLU- 29 2.85 +/- 0.17 99.428% * 96.8995% (1.00 4.90 83.01) = 100.000% kept T HB2 GLU- 29 - HA GLN 32 7.78 +/- 0.51 0.243% * 0.0886% (0.22 0.02 0.84) = 0.000% T HB2 GLU- 29 - HA LYS+ 33 8.65 +/- 0.65 0.131% * 0.1085% (0.27 0.02 0.02) = 0.000% QG GLU- 15 - HA LYS+ 33 10.43 +/- 1.30 0.061% * 0.0215% (0.05 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LYS+ 33 11.40 +/- 1.01 0.031% * 0.0407% (0.10 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 32 11.22 +/- 1.13 0.035% * 0.0332% (0.08 0.02 0.02) = 0.000% QG GLU- 15 - HA GLU- 29 13.55 +/- 1.34 0.011% * 0.0783% (0.20 0.02 0.02) = 0.000% QG GLU- 14 - HA GLU- 29 15.20 +/- 1.53 0.005% * 0.1221% (0.31 0.02 0.02) = 0.000% T HB3 PHE 72 - HA GLU- 29 15.41 +/- 0.33 0.004% * 0.1484% (0.37 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 29 16.06 +/- 1.10 0.004% * 0.1484% (0.37 0.02 0.02) = 0.000% QG GLU- 14 - HA LYS+ 33 13.89 +/- 1.62 0.010% * 0.0335% (0.08 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 29 17.88 +/- 0.55 0.002% * 0.1773% (0.45 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 18.77 +/- 1.88 0.002% * 0.1773% (0.45 0.02 0.02) = 0.000% T HB3 PHE 72 - HA LYS+ 33 14.32 +/- 0.53 0.007% * 0.0407% (0.10 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 29 17.91 +/- 0.84 0.002% * 0.1100% (0.28 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 32 13.71 +/- 1.42 0.010% * 0.0175% (0.04 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 32 15.58 +/- 0.53 0.004% * 0.0332% (0.08 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 22.66 +/- 0.42 0.000% * 0.2717% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 32 16.83 +/- 1.67 0.003% * 0.0273% (0.07 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 27.55 +/- 1.10 0.000% * 0.3877% (0.98 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 20.31 +/- 0.41 0.001% * 0.0608% (0.15 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 21.16 +/- 0.36 0.001% * 0.0745% (0.19 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 33 18.54 +/- 0.73 0.001% * 0.0302% (0.08 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 27.35 +/- 1.03 0.000% * 0.3167% (0.80 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 20.19 +/- 1.52 0.001% * 0.0397% (0.10 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 32 18.45 +/- 0.85 0.001% * 0.0246% (0.06 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 21.06 +/- 0.65 0.001% * 0.0397% (0.10 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 22.12 +/- 0.55 0.000% * 0.0486% (0.12 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 22.59 +/- 1.52 0.000% * 0.0486% (0.12 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 25.83 +/- 1.00 0.000% * 0.0869% (0.22 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 26.07 +/- 0.94 0.000% * 0.0709% (0.18 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 28.76 +/- 0.87 0.000% * 0.0868% (0.22 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 30.45 +/- 0.87 0.000% * 0.1063% (0.27 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.14 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.904, support = 5.01, residual support = 83.0: * O T HG3 GLU- 29 - HA GLU- 29 2.87 +/- 0.32 39.564% * 54.2864% (1.00 4.95 83.01) = 53.132% kept O HB3 GLU- 29 - HA GLU- 29 2.81 +/- 0.21 42.400% * 44.6713% (0.80 5.08 83.01) = 46.855% kept QB GLU- 36 - HA LYS+ 33 3.33 +/- 0.33 15.756% * 0.0293% (0.13 0.02 0.02) = 0.011% QB GLU- 36 - HA GLN 32 4.74 +/- 0.42 1.954% * 0.0239% (0.11 0.02 0.02) = 0.001% QB GLU- 36 - HA GLU- 29 8.54 +/- 0.36 0.050% * 0.1069% (0.49 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 7.74 +/- 0.34 0.091% * 0.0394% (0.18 0.02 0.84) = 0.000% HG3 GLU- 29 - HA GLN 32 8.10 +/- 0.55 0.072% * 0.0492% (0.22 0.02 0.84) = 0.000% HB3 GLU- 29 - HA LYS+ 33 8.56 +/- 0.66 0.055% * 0.0482% (0.22 0.02 0.02) = 0.000% T HG3 GLU- 29 - HA LYS+ 33 9.99 +/- 0.45 0.019% * 0.0602% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 9.66 +/- 0.42 0.024% * 0.0437% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 10.75 +/- 0.30 0.012% * 0.0357% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 29 15.65 +/- 0.31 0.001% * 0.1594% (0.72 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 29 15.31 +/- 0.69 0.002% * 0.0903% (0.41 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 22.26 +/- 1.13 0.000% * 0.2077% (0.94 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLN 32 18.97 +/- 0.71 0.000% * 0.0202% (0.09 0.02 0.02) = 0.000% HB3 GLU- 79 - HA LYS+ 33 20.63 +/- 0.39 0.000% * 0.0248% (0.11 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 24.11 +/- 0.89 0.000% * 0.0465% (0.21 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 26.78 +/- 0.91 0.000% * 0.0570% (0.26 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.43, 4.00, 59.66 ppm): 21 chemical-shift based assignments, quality = 0.998, support = 4.47, residual support = 83.0: * O T HG2 GLU- 29 - HA GLU- 29 2.45 +/- 0.39 99.711% * 97.6005% (1.00 4.47 83.01) = 100.000% kept T HG2 GLU- 29 - HA GLN 32 7.44 +/- 0.60 0.176% * 0.0977% (0.22 0.02 0.84) = 0.000% T HG2 GLU- 29 - HA LYS+ 33 8.94 +/- 0.57 0.095% * 0.1197% (0.27 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 29 14.99 +/- 0.47 0.003% * 0.4211% (0.96 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 18.67 +/- 0.48 0.001% * 0.2823% (0.65 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 15.88 +/- 0.81 0.002% * 0.0943% (0.22 0.02 0.02) = 0.000% HG3 MET 96 - HA GLU- 29 15.92 +/- 0.72 0.002% * 0.0972% (0.22 0.02 0.02) = 0.000% HG3 MET 96 - HA GLN 32 14.57 +/- 0.76 0.004% * 0.0218% (0.05 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 19.73 +/- 0.72 0.001% * 0.1155% (0.26 0.02 0.02) = 0.000% HG3 MET 96 - HA LYS+ 33 16.57 +/- 0.89 0.002% * 0.0266% (0.06 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 20.10 +/- 0.55 0.001% * 0.0632% (0.14 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 25.74 +/- 0.57 0.000% * 0.2647% (0.61 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.66 +/- 0.30 0.000% * 0.0774% (0.18 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.22 +/- 0.41 0.000% * 0.1088% (0.25 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 27.25 +/- 1.01 0.000% * 0.2823% (0.65 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 23.99 +/- 0.60 0.000% * 0.0726% (0.17 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 25.12 +/- 0.67 0.000% * 0.0593% (0.14 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 22.16 +/- 0.44 0.000% * 0.0244% (0.06 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 23.18 +/- 0.30 0.000% * 0.0298% (0.07 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 27.06 +/- 1.13 0.000% * 0.0774% (0.18 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 27.01 +/- 1.16 0.000% * 0.0632% (0.14 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 2 structures by 0.06 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.9, residual support = 83.0: * O T HA GLU- 29 - HB2 GLU- 29 2.85 +/- 0.17 99.606% * 97.5070% (1.00 4.90 83.01) = 99.999% kept T HA LYS+ 33 - HB2 GLU- 29 8.65 +/- 0.65 0.131% * 0.3773% (0.95 0.02 0.02) = 0.001% T HA GLN 32 - HB2 GLU- 29 7.78 +/- 0.51 0.243% * 0.1788% (0.45 0.02 0.84) = 0.000% HA VAL 18 - HB2 GLU- 29 14.09 +/- 0.56 0.008% * 0.3989% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLU- 29 15.02 +/- 1.14 0.006% * 0.3953% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 15.90 +/- 0.41 0.003% * 0.2740% (0.69 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 22.06 +/- 0.94 0.001% * 0.2896% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 21.19 +/- 0.76 0.001% * 0.1942% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 29.97 +/- 0.56 0.000% * 0.2740% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 GLU- 29 26.28 +/- 0.94 0.000% * 0.1109% (0.28 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 197 (2.25, 2.25, 30.32 ppm): 1 diagonal assignment: * HB2 GLU- 29 - HB2 GLU- 29 (1.00) kept Peak 198 (2.16, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 3.89, residual support = 83.0: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 90.924% * 38.7206% (0.80 3.76 83.01) = 86.489% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.68 +/- 0.33 9.073% * 60.6192% (1.00 4.72 83.01) = 13.511% kept QB GLU- 36 - HB2 GLU- 29 10.19 +/- 0.66 0.003% * 0.1251% (0.49 0.02 0.02) = 0.000% T HB3 GLU- 79 - HB2 GLU- 29 13.88 +/- 1.20 0.000% * 0.1056% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 17.36 +/- 0.48 0.000% * 0.1866% (0.73 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 GLU- 29 21.89 +/- 1.57 0.000% * 0.2430% (0.95 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.43, 2.25, 30.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.21, residual support = 83.0: * O T HG2 GLU- 29 - HB2 GLU- 29 2.74 +/- 0.29 99.991% * 98.4406% (1.00 4.21 83.01) = 100.000% kept HB3 ASP- 86 - HB2 GLU- 29 15.79 +/- 0.82 0.004% * 0.4509% (0.97 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 GLU- 29 18.07 +/- 0.73 0.002% * 0.3023% (0.65 0.02 0.02) = 0.000% HG3 MET 96 - HB2 GLU- 29 16.71 +/- 1.14 0.003% * 0.1040% (0.22 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 25.22 +/- 0.55 0.000% * 0.2834% (0.61 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 26.83 +/- 0.86 0.000% * 0.3023% (0.65 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 29 23.45 +/- 0.55 0.000% * 0.1165% (0.25 0.02 0.02) = 0.000% Distance limit 3.14 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 = 4.47, residual support = 83.0: * O T HA GLU- 29 - HG2 GLU- 29 2.45 +/- 0.39 99.720% * 97.2755% (1.00 4.47 83.01) = 99.999% kept T HA LYS+ 33 - HG2 GLU- 29 8.94 +/- 0.57 0.095% * 0.4123% (0.95 0.02 0.02) = 0.000% T HA GLN 32 - HG2 GLU- 29 7.44 +/- 0.60 0.176% * 0.1954% (0.45 0.02 0.84) = 0.000% HA VAL 18 - HG2 GLU- 29 16.34 +/- 0.97 0.003% * 0.4359% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLU- 29 15.45 +/- 0.94 0.003% * 0.4320% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 17.42 +/- 0.83 0.002% * 0.2994% (0.69 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 23.91 +/- 0.79 0.000% * 0.3165% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 22.01 +/- 0.36 0.000% * 0.2122% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 31.82 +/- 0.78 0.000% * 0.2994% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 GLU- 29 28.25 +/- 0.83 0.000% * 0.1212% (0.28 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 205 (2.25, 2.43, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 83.0: * O T HB2 GLU- 29 - HG2 GLU- 29 2.74 +/- 0.29 99.979% * 16.9500% (1.00 0.02 83.01) = 99.994% kept QG GLU- 15 - HG2 GLU- 29 14.29 +/- 1.52 0.008% * 3.3544% (0.20 0.02 0.02) = 0.002% QG GLU- 14 - HG2 GLU- 29 15.30 +/- 1.39 0.004% * 5.2316% (0.31 0.02 0.02) = 0.001% HB3 PHE 72 - HG2 GLU- 29 16.84 +/- 0.83 0.003% * 6.3615% (0.38 0.02 0.02) = 0.001% HB3 ASP- 76 - HG2 GLU- 29 18.23 +/- 0.61 0.001% * 7.5992% (0.45 0.02 0.02) = 0.001% HG2 GLU- 100 - HG2 GLU- 29 18.26 +/- 1.08 0.001% * 6.3615% (0.38 0.02 0.02) = 0.001% QG GLN 90 - HG2 GLU- 29 19.62 +/- 2.05 0.001% * 7.5992% (0.45 0.02 0.02) = 0.001% HB2 ASP- 44 - HG2 GLU- 29 19.35 +/- 0.98 0.001% * 4.7127% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HG2 GLU- 29 24.77 +/- 0.63 0.000% * 11.6431% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HG2 GLU- 29 28.64 +/- 1.29 0.000% * 16.6143% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 29.17 +/- 1.38 0.000% * 13.5725% (0.80 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 10 structures by 0.28 A, eliminated. Peak unassigned. Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 4.41, residual support = 83.0: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 93.907% * 55.5804% (1.00 4.41 83.01) = 95.141% kept O T HB3 GLU- 29 - HG2 GLU- 29 2.82 +/- 0.22 6.089% * 43.7716% (0.80 4.34 83.01) = 4.859% kept T QB GLU- 36 - HG2 GLU- 29 9.86 +/- 0.58 0.003% * 0.1227% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 29 15.42 +/- 0.81 0.000% * 0.1037% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 17.68 +/- 0.55 0.000% * 0.1831% (0.73 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 23.10 +/- 1.27 0.000% * 0.2385% (0.95 0.02 0.02) = 0.000% Distance limit 2.58 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 = 0.957, support = 4.89, residual support = 157.4: * O T HB2 GLN 30 - HA GLN 30 2.72 +/- 0.18 63.096% * 54.1913% (1.00 4.97 157.35) = 67.505% kept O T HG3 GLN 30 - HA GLN 30 3.08 +/- 0.57 36.879% * 44.6294% (0.87 4.72 157.35) = 32.495% kept QB GLU- 15 - HA GLN 30 11.21 +/- 1.27 0.018% * 0.0382% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 30 15.16 +/- 1.15 0.003% * 0.2162% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLN 30 14.23 +/- 0.65 0.003% * 0.0382% (0.18 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 17.70 +/- 0.98 0.001% * 0.1062% (0.49 0.02 0.02) = 0.000% T HB2 PRO 93 - HA GLN 30 21.25 +/- 0.77 0.000% * 0.1235% (0.57 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 24.72 +/- 0.90 0.000% * 0.2013% (0.92 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 25.14 +/- 0.64 0.000% * 0.2181% (1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 28.51 +/- 0.77 0.000% * 0.1892% (0.87 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HA GLN 30 27.82 +/- 0.53 0.000% * 0.0486% (0.22 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 210 (1.89, 3.84, 58.37 ppm): 12 chemical-shift based assignments, quality = 0.999, support = 5.23, residual support = 157.3: * O T HB3 GLN 30 - HA GLN 30 2.95 +/- 0.12 62.731% * 97.9656% (1.00 5.23 157.35) = 99.943% kept QB LYS+ 33 - HA GLN 30 3.29 +/- 0.48 37.256% * 0.0934% (0.25 0.02 0.02) = 0.057% HB3 LYS+ 38 - HA GLN 30 13.82 +/- 0.45 0.006% * 0.3544% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 30 17.17 +/- 0.56 0.002% * 0.1540% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 30 17.70 +/- 0.38 0.001% * 0.1406% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HA GLN 30 18.62 +/- 3.04 0.002% * 0.0656% (0.18 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 23.72 +/- 0.67 0.000% * 0.3129% (0.84 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 24.74 +/- 0.58 0.000% * 0.3615% (0.97 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 30 18.74 +/- 0.45 0.001% * 0.0656% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 25.12 +/- 0.61 0.000% * 0.3129% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 30 22.11 +/- 1.46 0.000% * 0.1156% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 30 27.22 +/- 0.97 0.000% * 0.0578% (0.15 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.03 A, kept. Peak 211 (2.73, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.6, residual support = 157.4: * O T HG2 GLN 30 - HA GLN 30 2.68 +/- 0.51 99.707% * 99.3082% (1.00 5.60 157.35) = 99.999% kept HB3 ASN 28 - HA GLN 30 7.75 +/- 0.06 0.291% * 0.3273% (0.92 0.02 7.65) = 0.001% QE LYS+ 121 - HA GLN 30 21.71 +/- 1.36 0.001% * 0.2435% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HA GLN 30 20.44 +/- 1.15 0.001% * 0.1209% (0.34 0.02 0.02) = 0.000% Distance limit 3.91 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 = 4.97, residual support = 157.4: * O T HA GLN 30 - HB2 GLN 30 2.72 +/- 0.18 99.814% * 98.6765% (1.00 4.97 157.35) = 100.000% kept HB THR 39 - HB2 GLN 30 8.83 +/- 0.98 0.100% * 0.0990% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HB2 GLN 30 9.32 +/- 0.72 0.065% * 0.0613% (0.15 0.02 0.02) = 0.000% QB SER 13 - HB2 GLN 30 14.24 +/- 2.89 0.013% * 0.1104% (0.28 0.02 0.02) = 0.000% HB3 SER 82 - HB2 GLN 30 15.40 +/- 1.38 0.005% * 0.2248% (0.57 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLN 30 20.36 +/- 0.72 0.001% * 0.3035% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HB2 GLN 30 17.78 +/- 0.63 0.001% * 0.0613% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 24.26 +/- 0.66 0.000% * 0.3936% (0.99 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 GLN 30 22.41 +/- 0.74 0.000% * 0.0695% (0.18 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 213 (2.04, 2.04, 28.09 ppm): 1 diagonal assignment: * HB2 GLN 30 - HB2 GLN 30 (1.00) kept Peak 214 (1.89, 2.04, 28.09 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.19, residual support = 157.4: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.700% * 97.9519% (1.00 5.19 157.35) = 100.000% kept QB LYS+ 33 - HB2 GLN 30 4.84 +/- 0.57 0.299% * 0.0940% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 GLN 30 14.18 +/- 0.75 0.000% * 0.3568% (0.95 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 GLN 30 15.28 +/- 0.63 0.000% * 0.1550% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 30 16.30 +/- 0.73 0.000% * 0.1415% (0.38 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 21.15 +/- 0.70 0.000% * 0.3150% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 30 16.69 +/- 0.67 0.000% * 0.0660% (0.18 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 22.27 +/- 0.69 0.000% * 0.3640% (0.97 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 22.78 +/- 0.75 0.000% * 0.3150% (0.84 0.02 0.02) = 0.000% HG3 MET 11 - HB2 GLN 30 19.83 +/- 3.03 0.000% * 0.0660% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 GLN 30 20.05 +/- 1.24 0.000% * 0.1164% (0.31 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB2 GLN 30 24.80 +/- 0.98 0.000% * 0.0582% (0.15 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 215 (2.73, 2.04, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.79, residual support = 157.4: * O T HG2 GLN 30 - HB2 GLN 30 2.79 +/- 0.24 99.787% * 99.3303% (1.00 5.79 157.35) = 99.999% kept HB3 ASN 28 - HB2 GLN 30 7.89 +/- 0.59 0.211% * 0.3169% (0.92 0.02 7.65) = 0.001% QE LYS+ 121 - HB2 GLN 30 20.03 +/- 1.38 0.001% * 0.2358% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 GLN 30 18.55 +/- 1.27 0.002% * 0.1171% (0.34 0.02 0.02) = 0.000% Distance limit 3.68 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 = 5.23, residual support = 157.4: * O T HA GLN 30 - HB3 GLN 30 2.95 +/- 0.12 99.790% * 98.7417% (1.00 5.23 157.35) = 100.000% kept HB THR 39 - HB3 GLN 30 9.46 +/- 0.78 0.100% * 0.0942% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HB3 GLN 30 9.89 +/- 0.91 0.078% * 0.0583% (0.15 0.02 0.02) = 0.000% QB SER 13 - HB3 GLN 30 14.85 +/- 2.47 0.019% * 0.1050% (0.28 0.02 0.02) = 0.000% HB3 SER 82 - HB3 GLN 30 14.57 +/- 0.96 0.008% * 0.2138% (0.57 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLN 30 20.30 +/- 0.67 0.001% * 0.2886% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HB3 GLN 30 17.28 +/- 0.74 0.003% * 0.0583% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 24.03 +/- 0.66 0.000% * 0.3742% (0.99 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 GLN 30 22.56 +/- 0.53 0.001% * 0.0661% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.04, 1.89, 28.09 ppm): 11 chemical-shift based assignments, quality = 0.989, support = 5.17, residual support = 157.4: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 89.825% * 54.1343% (1.00 5.19 157.35) = 91.442% kept O HG3 GLN 30 - HB3 GLN 30 2.61 +/- 0.29 10.173% * 44.7386% (0.87 4.95 157.35) = 8.558% kept HB3 GLU- 100 - HB3 GLN 30 15.28 +/- 1.28 0.000% * 0.2066% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HB3 GLN 30 11.84 +/- 0.96 0.001% * 0.0365% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 GLN 30 13.34 +/- 0.47 0.000% * 0.0365% (0.18 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 17.40 +/- 1.13 0.000% * 0.1015% (0.49 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 18.52 +/- 0.78 0.000% * 0.1180% (0.57 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 22.11 +/- 0.96 0.000% * 0.1924% (0.92 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 23.20 +/- 0.53 0.000% * 0.2084% (1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLN 30 26.05 +/- 0.70 0.000% * 0.1808% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 30 25.25 +/- 0.48 0.000% * 0.0464% (0.22 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.89, 1.89, 28.09 ppm): 1 diagonal assignment: * HB3 GLN 30 - HB3 GLN 30 (1.00) kept Peak 219 (2.73, 1.89, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.84, residual support = 157.4: * O T HG2 GLN 30 - HB3 GLN 30 2.75 +/- 0.23 99.656% * 99.3365% (1.00 5.84 157.35) = 99.999% kept HB3 ASN 28 - HB3 GLN 30 7.20 +/- 0.52 0.342% * 0.3139% (0.92 0.02 7.65) = 0.001% QE LYS+ 121 - HB3 GLN 30 20.22 +/- 1.42 0.001% * 0.2336% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HB3 GLN 30 18.97 +/- 1.18 0.001% * 0.1160% (0.34 0.02 0.02) = 0.000% Distance limit 3.57 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 = 5.6, residual support = 157.4: * O T HA GLN 30 - HG2 GLN 30 2.68 +/- 0.51 99.895% * 98.8242% (1.00 5.60 157.35) = 100.000% kept HB THR 39 - HG2 GLN 30 10.74 +/- 0.66 0.044% * 0.0880% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HG2 GLN 30 10.78 +/- 0.70 0.035% * 0.0544% (0.15 0.02 0.02) = 0.000% QB SER 13 - HG2 GLN 30 13.44 +/- 2.45 0.017% * 0.0981% (0.28 0.02 0.02) = 0.000% HB3 SER 82 - HG2 GLN 30 15.52 +/- 0.72 0.005% * 0.1998% (0.57 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLN 30 21.02 +/- 0.78 0.001% * 0.2696% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 24.92 +/- 0.88 0.000% * 0.3497% (0.99 0.02 0.02) = 0.000% HA ILE 89 - HG2 GLN 30 19.11 +/- 0.50 0.001% * 0.0544% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLN 30 23.46 +/- 0.68 0.000% * 0.0618% (0.18 0.02 0.02) = 0.000% Distance limit 4.27 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 = 6.3, residual support = 157.4: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 93.306% * 48.2348% (0.87 6.33 157.35) = 92.976% kept * O T HB2 GLN 30 - HG2 GLN 30 2.79 +/- 0.24 6.691% * 50.8157% (1.00 5.79 157.35) = 7.024% kept QB GLU- 15 - HG2 GLN 30 11.06 +/- 1.04 0.002% * 0.0308% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLN 30 12.76 +/- 0.43 0.001% * 0.0308% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 GLN 30 17.27 +/- 1.14 0.000% * 0.1740% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 17.80 +/- 1.41 0.000% * 0.0855% (0.49 0.02 0.02) = 0.000% T HB2 PRO 93 - HG2 GLN 30 19.76 +/- 0.69 0.000% * 0.0994% (0.57 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 24.23 +/- 0.93 0.000% * 0.1621% (0.92 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 24.86 +/- 0.62 0.000% * 0.1756% (1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 26.82 +/- 0.85 0.000% * 0.1523% (0.87 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 GLN 30 27.17 +/- 0.55 0.000% * 0.0391% (0.22 0.02 0.02) = 0.000% Distance limit 2.64 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 = 5.84, residual support = 157.3: * O T HB3 GLN 30 - HG2 GLN 30 2.75 +/- 0.23 97.268% * 98.1749% (1.00 5.84 157.35) = 99.998% kept QB LYS+ 33 - HG2 GLN 30 5.48 +/- 0.64 2.721% * 0.0838% (0.25 0.02 0.02) = 0.002% HB3 LYS+ 38 - HG2 GLN 30 16.04 +/- 0.59 0.003% * 0.3179% (0.95 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 GLN 30 16.38 +/- 0.42 0.002% * 0.1261% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 GLN 30 17.27 +/- 0.45 0.002% * 0.1382% (0.41 0.02 0.02) = 0.000% HG3 MET 11 - HG2 GLN 30 18.77 +/- 2.86 0.002% * 0.0589% (0.18 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 22.42 +/- 0.61 0.000% * 0.2807% (0.84 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 23.44 +/- 0.86 0.000% * 0.3243% (0.97 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 24.03 +/- 0.62 0.000% * 0.2807% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 GLN 30 20.89 +/- 1.47 0.001% * 0.1037% (0.31 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 GLN 30 19.07 +/- 0.52 0.001% * 0.0589% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 GLN 30 25.35 +/- 1.02 0.000% * 0.0519% (0.15 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 223 (2.73, 2.73, 33.78 ppm): 1 diagonal assignment: * HG2 GLN 30 - HG2 GLN 30 (1.00) kept Peak 224 (3.61, 3.61, 58.19 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (1.00) kept Peak 225 (1.33, 3.61, 58.19 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.0: * O T HB2 LEU 31 - HA LEU 31 3.02 +/- 0.00 99.480% * 97.5451% (1.00 6.00 232.04) = 99.999% kept HG LEU 98 - HA LEU 31 8.38 +/- 1.19 0.318% * 0.1711% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 99 - HA LEU 31 10.17 +/- 0.48 0.071% * 0.2716% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 31 9.94 +/- 0.41 0.081% * 0.2361% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 13.57 +/- 0.36 0.012% * 0.3138% (0.97 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 14.31 +/- 0.70 0.009% * 0.2604% (0.80 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 31 13.34 +/- 0.43 0.014% * 0.1337% (0.41 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 15.87 +/- 0.71 0.005% * 0.2916% (0.90 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 31 15.18 +/- 0.34 0.006% * 0.1220% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 19.76 +/- 1.18 0.001% * 0.2103% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 31 19.83 +/- 0.64 0.001% * 0.1220% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 25.01 +/- 0.50 0.000% * 0.3223% (0.99 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.07 A, kept. Peak 226 (1.12, 3.61, 58.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.0: * O T HB3 LEU 31 - HA LEU 31 2.49 +/- 0.05 99.976% * 98.9290% (1.00 6.00 232.04) = 100.000% kept QG1 VAL 24 - HA LEU 31 11.08 +/- 0.32 0.013% * 0.1478% (0.45 0.02 0.02) = 0.000% QB ALA 20 - HA LEU 31 12.13 +/- 0.44 0.008% * 0.2133% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 20.47 +/- 0.67 0.000% * 0.3290% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA LEU 31 16.48 +/- 0.33 0.001% * 0.0578% (0.18 0.02 0.02) = 0.000% QG2 VAL 107 - HA LEU 31 16.40 +/- 0.28 0.001% * 0.0446% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA LEU 31 20.42 +/- 0.62 0.000% * 0.0917% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 26.84 +/- 1.52 0.000% * 0.1867% (0.57 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.79, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.8, support = 5.94, residual support = 231.9: * O T HG LEU 31 - HA LEU 31 3.35 +/- 0.36 64.618% * 98.8633% (0.80 5.94 232.04) = 99.929% kept QG1 VAL 41 - HA LEU 31 3.84 +/- 0.21 32.167% * 0.1036% (0.25 0.02 0.02) = 0.052% QD2 LEU 73 - HA LEU 31 5.71 +/- 0.60 3.211% * 0.3834% (0.92 0.02 1.30) = 0.019% QD1 ILE 56 - HA LEU 31 19.08 +/- 0.40 0.002% * 0.4145% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 18.91 +/- 0.62 0.002% * 0.2352% (0.57 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.06 A, kept. Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.82, residual support = 232.0: * T QD1 LEU 31 - HA LEU 31 3.53 +/- 0.12 100.000% *100.0000% (1.00 4.82 232.04) = 100.000% kept Distance limit 3.39 A violated in 1 structures by 0.14 A, kept. Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 232.0: * T QD2 LEU 31 - HA LEU 31 2.01 +/- 0.42 99.897% * 99.5034% (1.00 5.71 232.04) = 100.000% kept QG2 VAL 83 - HA LEU 31 8.96 +/- 0.51 0.027% * 0.2533% (0.73 0.02 0.02) = 0.000% T QG2 VAL 43 - HA LEU 31 7.74 +/- 0.53 0.071% * 0.0870% (0.25 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 12.14 +/- 0.28 0.005% * 0.1564% (0.45 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 1 structures by 0.03 A, kept. Peak 230 (3.61, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 232.0: * O T HA LEU 31 - HB2 LEU 31 3.02 +/- 0.00 100.000% *100.0000% (1.00 6.00 232.04) = 100.000% kept Distance limit 3.59 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 = 232.0: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.995% * 98.9290% (1.00 6.00 232.04) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 9.40 +/- 0.35 0.004% * 0.1478% (0.45 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 12.85 +/- 0.47 0.001% * 0.2133% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 22.33 +/- 0.87 0.000% * 0.3290% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 LEU 31 17.34 +/- 0.55 0.000% * 0.0578% (0.18 0.02 0.02) = 0.000% QG2 VAL 107 - HB2 LEU 31 17.10 +/- 0.55 0.000% * 0.0446% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB2 LEU 31 22.07 +/- 0.83 0.000% * 0.0917% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 28.22 +/- 1.69 0.000% * 0.1867% (0.57 0.02 0.02) = 0.000% Distance limit 2.48 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 = 6.0, residual support = 232.0: * O T HG LEU 31 - HB2 LEU 31 2.35 +/- 0.22 99.025% * 98.8740% (0.80 6.00 232.04) = 99.998% kept QG1 VAL 41 - HB2 LEU 31 5.53 +/- 0.49 0.781% * 0.1026% (0.25 0.02 0.02) = 0.001% QD2 LEU 73 - HB2 LEU 31 7.24 +/- 0.61 0.193% * 0.3799% (0.92 0.02 1.30) = 0.001% QD1 ILE 56 - HB2 LEU 31 19.94 +/- 0.63 0.000% * 0.4106% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 20.49 +/- 0.82 0.000% * 0.2330% (0.57 0.02 0.02) = 0.000% Distance limit 3.23 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 = 232.0: * O T QD1 LEU 31 - HB2 LEU 31 2.67 +/- 0.10 100.000% *100.0000% (1.00 4.87 232.04) = 100.000% kept Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 235 (0.07, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.0: * O T QD2 LEU 31 - HB2 LEU 31 3.03 +/- 0.30 99.057% * 99.5082% (1.00 5.76 232.04) = 99.998% kept QG2 VAL 83 - HB2 LEU 31 7.63 +/- 0.53 0.473% * 0.2508% (0.73 0.02 0.02) = 0.001% T QG2 VAL 43 - HB2 LEU 31 8.04 +/- 0.92 0.439% * 0.0861% (0.25 0.02 0.02) = 0.000% QD1 ILE 89 - HB2 LEU 31 11.92 +/- 0.44 0.031% * 0.1548% (0.45 0.02 0.02) = 0.000% Distance limit 3.36 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 = 232.0: * O T HA LEU 31 - HB3 LEU 31 2.49 +/- 0.05 100.000% *100.0000% (1.00 6.00 232.04) = 100.000% kept Distance limit 3.29 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 = 232.0: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.972% * 97.5451% (1.00 6.00 232.04) = 100.000% kept HG LEU 98 - HB3 LEU 31 7.76 +/- 1.22 0.021% * 0.1711% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 10.13 +/- 0.50 0.003% * 0.2361% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 10.44 +/- 0.68 0.002% * 0.2716% (0.84 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 13.34 +/- 0.44 0.001% * 0.3138% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 31 12.79 +/- 0.44 0.001% * 0.1337% (0.41 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 15.19 +/- 0.98 0.000% * 0.2604% (0.80 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 31 14.08 +/- 0.29 0.000% * 0.1220% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 17.13 +/- 0.76 0.000% * 0.2916% (0.90 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 20.61 +/- 1.32 0.000% * 0.2103% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 31 20.19 +/- 0.81 0.000% * 0.1220% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 24.73 +/- 0.67 0.000% * 0.3223% (0.99 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.12, 1.12, 40.94 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (1.00) kept Peak 239 (0.79, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.0, residual support = 232.0: * O T HG LEU 31 - HB3 LEU 31 2.93 +/- 0.09 85.488% * 98.8734% (0.80 6.00 232.04) = 99.981% kept QG1 VAL 41 - HB3 LEU 31 4.16 +/- 0.58 14.083% * 0.1027% (0.25 0.02 0.02) = 0.017% T QD2 LEU 73 - HB3 LEU 31 7.22 +/- 0.59 0.427% * 0.3801% (0.92 0.02 1.30) = 0.002% QD1 ILE 56 - HB3 LEU 31 19.44 +/- 0.59 0.001% * 0.4108% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 31 19.01 +/- 0.81 0.001% * 0.2331% (0.57 0.02 0.02) = 0.000% Distance limit 3.36 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 = 232.0: * O T QD1 LEU 31 - HB3 LEU 31 2.13 +/- 0.07 100.000% *100.0000% (1.00 4.87 232.04) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 241 (0.07, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.0: * O T QD2 LEU 31 - HB3 LEU 31 2.77 +/- 0.16 99.603% * 99.5080% (1.00 5.76 232.04) = 99.999% kept QG2 VAL 83 - HB3 LEU 31 8.14 +/- 0.54 0.172% * 0.2509% (0.73 0.02 0.02) = 0.000% T QG2 VAL 43 - HB3 LEU 31 8.03 +/- 0.84 0.207% * 0.0862% (0.25 0.02 0.02) = 0.000% QD1 ILE 89 - HB3 LEU 31 11.69 +/- 0.36 0.018% * 0.1549% (0.45 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.94, residual support = 232.0: * O T HA LEU 31 - HG LEU 31 3.35 +/- 0.36 100.000% *100.0000% (0.80 5.94 232.04) = 100.000% kept Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.33, 0.79, 27.16 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 6.0, residual support = 232.0: * O T HB2 LEU 31 - HG LEU 31 2.35 +/- 0.22 99.685% * 97.5458% (0.80 6.00 232.04) = 99.999% kept HG LEU 98 - HG LEU 31 8.19 +/- 1.39 0.267% * 0.1710% (0.42 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 10.68 +/- 0.54 0.012% * 0.3137% (0.77 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 12.30 +/- 0.86 0.009% * 0.2715% (0.67 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 12.76 +/- 0.69 0.006% * 0.2360% (0.58 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 31 10.89 +/- 0.51 0.011% * 0.1336% (0.33 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 13.57 +/- 1.16 0.004% * 0.2603% (0.64 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 16.18 +/- 1.08 0.002% * 0.2915% (0.72 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 31 13.17 +/- 0.23 0.004% * 0.1220% (0.30 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 31 18.35 +/- 0.95 0.001% * 0.1220% (0.30 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 21.30 +/- 1.52 0.000% * 0.2103% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 23.62 +/- 0.66 0.000% * 0.3222% (0.79 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 244 (1.12, 0.79, 27.16 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 6.0, residual support = 232.0: * O T HB3 LEU 31 - HG LEU 31 2.93 +/- 0.09 99.770% * 98.9287% (0.80 6.00 232.04) = 100.000% kept QG1 VAL 24 - HG LEU 31 8.58 +/- 0.76 0.190% * 0.1479% (0.36 0.02 0.02) = 0.000% QB ALA 20 - HG LEU 31 11.44 +/- 0.44 0.029% * 0.2134% (0.52 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 20.67 +/- 1.16 0.001% * 0.3291% (0.80 0.02 0.02) = 0.000% QG1 VAL 107 - HG LEU 31 15.97 +/- 0.67 0.004% * 0.0578% (0.14 0.02 0.02) = 0.000% QG2 VAL 107 - HG LEU 31 15.55 +/- 0.58 0.005% * 0.0446% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HG LEU 31 21.08 +/- 1.02 0.001% * 0.0917% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 26.27 +/- 1.80 0.000% * 0.1868% (0.45 0.02 0.02) = 0.000% Distance limit 3.68 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 = 4.98, residual support = 232.0: * O T QD1 LEU 31 - HG LEU 31 2.12 +/- 0.02 100.000% *100.0000% (0.80 4.98 232.04) = 100.000% kept Distance limit 3.26 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 = 5.87, residual support = 232.0: * O T QD2 LEU 31 - HG LEU 31 2.12 +/- 0.02 99.575% * 99.5173% (0.80 5.87 232.04) = 99.999% kept QG2 VAL 83 - HG LEU 31 6.35 +/- 0.64 0.166% * 0.2462% (0.58 0.02 0.02) = 0.000% T QG2 VAL 43 - HG LEU 31 6.21 +/- 0.95 0.252% * 0.0845% (0.20 0.02 0.02) = 0.000% QD1 ILE 89 - HG LEU 31 10.33 +/- 0.39 0.008% * 0.1520% (0.36 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 248 (3.61, 0.00, 23.44 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.82, residual support = 232.0: * T HA LEU 31 - QD1 LEU 31 3.53 +/- 0.12 100.000% *100.0000% (1.00 4.82 232.04) = 100.000% kept Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 249 (1.33, 0.00, 23.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.0: * O T HB2 LEU 31 - QD1 LEU 31 2.67 +/- 0.10 95.886% * 96.9944% (1.00 4.87 232.04) = 99.991% kept HG LEU 98 - QD1 LEU 31 5.20 +/- 1.09 3.805% * 0.2094% (0.53 0.02 0.02) = 0.009% HG2 LYS+ 99 - QD1 LEU 31 9.13 +/- 0.74 0.071% * 0.3325% (0.84 0.02 0.02) = 0.000% HB3 LEU 80 - QD1 LEU 31 9.35 +/- 0.45 0.055% * 0.3842% (0.97 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 31 8.86 +/- 0.40 0.075% * 0.1637% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 31 10.08 +/- 0.50 0.036% * 0.2891% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 11.12 +/- 1.04 0.022% * 0.3188% (0.80 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 31 9.92 +/- 0.22 0.037% * 0.1494% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 13.24 +/- 0.82 0.007% * 0.3570% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 31 14.89 +/- 0.79 0.003% * 0.1494% (0.38 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 17.09 +/- 1.23 0.002% * 0.2575% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 18.59 +/- 0.63 0.001% * 0.3946% (0.99 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 250 (1.12, 0.00, 23.44 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.0: * O T HB3 LEU 31 - QD1 LEU 31 2.13 +/- 0.07 99.930% * 98.6838% (1.00 4.87 232.04) = 100.000% kept QG1 VAL 24 - QD1 LEU 31 7.71 +/- 0.59 0.057% * 0.1817% (0.45 0.02 0.02) = 0.000% QB ALA 20 - QD1 LEU 31 10.68 +/- 0.39 0.006% * 0.2622% (0.65 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 LEU 31 12.33 +/- 0.57 0.003% * 0.0710% (0.18 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 16.54 +/- 0.98 0.000% * 0.4044% (1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 LEU 31 12.15 +/- 0.55 0.003% * 0.0548% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 LEU 31 16.24 +/- 0.88 0.001% * 0.1127% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 21.24 +/- 1.48 0.000% * 0.2295% (0.57 0.02 0.02) = 0.000% Distance limit 3.40 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 = 4.97, residual support = 232.0: * O T HG LEU 31 - QD1 LEU 31 2.12 +/- 0.02 94.157% * 98.6449% (0.80 4.98 232.04) = 99.991% kept QG1 VAL 41 - QD1 LEU 31 3.67 +/- 0.65 5.480% * 0.1235% (0.25 0.02 0.02) = 0.007% QD2 LEU 73 - QD1 LEU 31 5.68 +/- 0.75 0.362% * 0.4571% (0.92 0.02 1.30) = 0.002% QD1 ILE 56 - QD1 LEU 31 14.69 +/- 0.61 0.001% * 0.4941% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 14.88 +/- 0.86 0.001% * 0.2804% (0.57 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 252 (0.00, 0.00, 23.44 ppm): 1 diagonal assignment: * QD1 LEU 31 - QD1 LEU 31 (1.00) kept Peak 253 (0.07, 0.00, 23.44 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 232.0: * O T QD2 LEU 31 - QD1 LEU 31 2.07 +/- 0.05 98.539% * 99.3876% (1.00 4.62 232.04) = 99.997% kept QG2 VAL 83 - QD1 LEU 31 5.07 +/- 0.54 0.574% * 0.3123% (0.73 0.02 0.02) = 0.002% T QG2 VAL 43 - QD1 LEU 31 5.09 +/- 0.89 0.853% * 0.1072% (0.25 0.02 0.02) = 0.001% QD1 ILE 89 - QD1 LEU 31 7.86 +/- 0.34 0.033% * 0.1928% (0.45 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 254 (3.61, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 232.0: * T HA LEU 31 - QD2 LEU 31 2.01 +/- 0.42 99.929% * 99.9763% (1.00 5.71 232.04) = 100.000% kept T HA LEU 31 - QG2 VAL 43 7.74 +/- 0.53 0.071% * 0.0237% (0.07 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.02 A, kept. Peak 255 (1.33, 0.07, 21.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.0: * O T HB2 LEU 31 - QD2 LEU 31 3.03 +/- 0.30 87.910% * 97.2561% (1.00 5.76 232.04) = 99.989% kept HG LEU 98 - QD2 LEU 31 5.97 +/- 1.14 3.478% * 0.1776% (0.53 0.02 0.02) = 0.007% HB3 ASP- 44 - QG2 VAL 43 5.51 +/- 0.25 2.697% * 0.0183% (0.05 0.02 15.38) = 0.001% HG2 LYS+ 99 - QD2 LEU 31 9.03 +/- 0.75 0.166% * 0.2820% (0.84 0.02 0.02) = 0.001% HB3 LEU 80 - QD2 LEU 31 9.34 +/- 0.57 0.108% * 0.3258% (0.97 0.02 0.02) = 0.000% HB3 LEU 80 - QG2 VAL 43 6.32 +/- 0.52 1.362% * 0.0220% (0.07 0.02 0.02) = 0.000% HB3 ASP- 44 - QD2 LEU 31 10.20 +/- 0.80 0.080% * 0.2703% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 31 9.95 +/- 0.48 0.084% * 0.2451% (0.73 0.02 0.02) = 0.000% QB ALA 84 - QG2 VAL 43 5.92 +/- 0.33 1.888% * 0.0094% (0.03 0.02 0.02) = 0.000% T QB ALA 84 - QD2 LEU 31 9.36 +/- 0.49 0.112% * 0.1388% (0.41 0.02 0.02) = 0.000% HG LEU 98 - QG2 VAL 43 6.94 +/- 1.22 1.105% * 0.0120% (0.04 0.02 0.02) = 0.000% T HB2 LEU 31 - QG2 VAL 43 8.04 +/- 0.92 0.381% * 0.0228% (0.07 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 12.06 +/- 0.63 0.027% * 0.3027% (0.90 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 31 11.12 +/- 0.40 0.040% * 0.1267% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 VAL 43 9.07 +/- 0.71 0.144% * 0.0205% (0.06 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 43 8.46 +/- 0.31 0.212% * 0.0086% (0.03 0.02 0.02) = 0.000% HB3 PRO 93 - QG2 VAL 43 8.96 +/- 0.46 0.148% * 0.0086% (0.03 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 31 14.54 +/- 0.59 0.008% * 0.1267% (0.38 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 16.46 +/- 1.11 0.004% * 0.2184% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 19.00 +/- 0.51 0.002% * 0.3346% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 VAL 43 12.10 +/- 0.39 0.025% * 0.0191% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 VAL 43 14.36 +/- 0.41 0.009% * 0.0226% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 43 14.99 +/- 0.47 0.007% * 0.0166% (0.05 0.02 0.02) = 0.000% QB ALA 124 - QG2 VAL 43 16.46 +/- 0.56 0.004% * 0.0148% (0.04 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 256 (1.12, 0.07, 21.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.0: * O T HB3 LEU 31 - QD2 LEU 31 2.77 +/- 0.16 98.556% * 98.7872% (1.00 5.76 232.04) = 99.999% kept QG1 VAL 24 - QD2 LEU 31 8.07 +/- 0.58 0.212% * 0.1538% (0.45 0.02 0.02) = 0.000% QB ALA 20 - QD2 LEU 31 9.10 +/- 0.40 0.093% * 0.2219% (0.65 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 43 7.31 +/- 0.63 0.424% * 0.0150% (0.04 0.02 0.02) = 0.000% T HB3 LEU 31 - QG2 VAL 43 8.03 +/- 0.84 0.204% * 0.0232% (0.07 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 VAL 43 7.70 +/- 0.94 0.267% * 0.0104% (0.03 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 15.87 +/- 0.68 0.003% * 0.3423% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD2 LEU 31 12.47 +/- 0.42 0.012% * 0.0601% (0.18 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 31 12.21 +/- 0.40 0.014% * 0.0464% (0.14 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 43 8.48 +/- 0.27 0.128% * 0.0031% (0.01 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 43 12.70 +/- 0.62 0.013% * 0.0232% (0.07 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 VAL 43 9.52 +/- 0.24 0.065% * 0.0041% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD2 LEU 31 16.32 +/- 0.77 0.002% * 0.0954% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 20.79 +/- 1.35 0.001% * 0.1942% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 VAL 43 16.24 +/- 0.81 0.003% * 0.0131% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 43 15.12 +/- 0.41 0.004% * 0.0065% (0.02 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.79, 0.07, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.799, support = 5.86, residual support = 231.6: * O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.02 75.434% * 97.8126% (0.80 5.87 232.04) = 99.791% kept QD2 LEU 73 - QG2 VAL 43 3.96 +/- 1.29 13.924% * 0.9750% (0.06 0.75 4.27) = 0.184% QD2 LEU 73 - QD2 LEU 31 3.89 +/- 0.55 2.943% * 0.3842% (0.92 0.02 1.30) = 0.015% QG1 VAL 41 - QD2 LEU 31 3.35 +/- 0.61 7.440% * 0.1038% (0.25 0.02 0.02) = 0.010% T HG LEU 31 - QG2 VAL 43 6.21 +/- 0.95 0.175% * 0.0226% (0.05 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.73 +/- 0.33 0.074% * 0.0070% (0.02 0.02 2.94) = 0.000% QD1 ILE 56 - QD2 LEU 31 14.41 +/- 0.44 0.001% * 0.4152% (1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.20 +/- 0.32 0.006% * 0.0281% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 15.02 +/- 0.75 0.001% * 0.2356% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 VAL 43 13.87 +/- 0.45 0.001% * 0.0159% (0.04 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.00, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 232.0: * O T QD1 LEU 31 - QD2 LEU 31 2.07 +/- 0.05 99.143% * 99.9707% (1.00 4.62 232.04) = 100.000% kept T QD1 LEU 31 - QG2 VAL 43 5.09 +/- 0.89 0.857% * 0.0293% (0.07 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 259 (0.07, 0.07, 21.81 ppm): 2 diagonal assignments: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept QG2 VAL 43 - QG2 VAL 43 (0.02) kept Peak 260 (4.00, 4.00, 59.42 ppm): 3 diagonal assignments: HA LYS+ 33 - HA LYS+ 33 (0.54) kept * HA GLN 32 - HA GLN 32 (0.47) kept HA GLU- 29 - HA GLU- 29 (0.40) kept Peak 261 (2.11, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.674, support = 2.96, residual support = 37.8: * O T QB GLN 32 - HA GLN 32 2.35 +/- 0.10 76.916% * 33.3887% (0.69 2.96 41.71) = 88.562% kept T QB GLN 32 - HA GLU- 29 3.05 +/- 0.42 20.139% * 8.3113% (0.45 1.13 0.84) = 5.772% kept T QB GLN 32 - HA LYS+ 33 4.19 +/- 0.31 2.917% * 56.3241% (0.71 4.85 14.21) = 5.665% kept HB VAL 24 - HA GLU- 29 10.19 +/- 0.39 0.012% * 0.1457% (0.44 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLN 32 12.13 +/- 0.80 0.004% * 0.1808% (0.55 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 12.54 +/- 0.77 0.004% * 0.1861% (0.57 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 14.00 +/- 0.34 0.002% * 0.2238% (0.68 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 16.87 +/- 0.28 0.001% * 0.2303% (0.70 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 16.93 +/- 0.58 0.001% * 0.2145% (0.65 0.02 0.02) = 0.000% HB2 GLU- 14 - HA LYS+ 33 14.38 +/- 1.98 0.002% * 0.0359% (0.11 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 16.81 +/- 0.72 0.001% * 0.1177% (0.36 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 20.08 +/- 0.61 0.000% * 0.2085% (0.63 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLU- 29 16.31 +/- 1.74 0.001% * 0.0227% (0.07 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 21.68 +/- 0.50 0.000% * 0.1357% (0.41 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLN 32 17.91 +/- 1.94 0.000% * 0.0348% (0.11 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLN 32 28.34 +/- 0.61 0.000% * 0.0447% (0.14 0.02 0.02) = 0.000% T HG2 PRO 58 - HA LYS+ 33 28.69 +/- 0.53 0.000% * 0.0460% (0.14 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLU- 29 26.95 +/- 0.65 0.000% * 0.0291% (0.09 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLN 32 29.19 +/- 0.62 0.000% * 0.0447% (0.14 0.02 0.02) = 0.000% T HG3 PRO 52 - HA LYS+ 33 29.42 +/- 0.44 0.000% * 0.0460% (0.14 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLU- 29 29.15 +/- 0.57 0.000% * 0.0291% (0.09 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.667, support = 3.16, residual support = 30.8: * O T QG GLN 32 - HA GLN 32 2.64 +/- 0.22 48.816% * 37.5085% (0.69 3.09 41.71) = 65.372% kept T QG GLN 32 - HA LYS+ 33 4.74 +/- 1.23 12.734% * 53.3884% (0.71 4.28 14.21) = 24.273% kept T QG GLN 32 - HA GLU- 29 3.30 +/- 1.21 38.432% * 7.5465% (0.45 0.96 0.84) = 10.355% kept T HB2 GLU- 100 - HA GLN 32 11.84 +/- 0.78 0.008% * 0.0674% (0.19 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA LYS+ 33 12.99 +/- 0.80 0.005% * 0.0694% (0.20 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 29 14.26 +/- 0.71 0.002% * 0.1369% (0.39 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 17.90 +/- 0.88 0.001% * 0.2104% (0.60 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 19.34 +/- 0.83 0.000% * 0.2165% (0.61 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLU- 29 16.71 +/- 0.67 0.001% * 0.0439% (0.12 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 22.16 +/- 0.44 0.000% * 0.1471% (0.42 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 23.18 +/- 0.30 0.000% * 0.1514% (0.43 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 20.10 +/- 0.55 0.000% * 0.0540% (0.15 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 18.67 +/- 0.48 0.000% * 0.0351% (0.10 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.22 +/- 0.41 0.000% * 0.0957% (0.27 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.66 +/- 0.30 0.000% * 0.0556% (0.16 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 27.06 +/- 1.13 0.000% * 0.0556% (0.16 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 27.01 +/- 1.16 0.000% * 0.0540% (0.15 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 27.25 +/- 1.01 0.000% * 0.0351% (0.10 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLN 32 30.55 +/- 0.55 0.000% * 0.0480% (0.14 0.02 0.02) = 0.000% T HB2 GLN 116 - HA LYS+ 33 30.79 +/- 0.46 0.000% * 0.0494% (0.14 0.02 0.02) = 0.000% T HB2 GLN 116 - HA GLU- 29 31.87 +/- 0.48 0.000% * 0.0312% (0.09 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.714, support = 2.87, residual support = 35.7: * O T HA GLN 32 - QB GLN 32 2.35 +/- 0.10 76.934% * 29.6594% (0.69 2.96 41.71) = 83.340% kept T HA GLU- 29 - QB GLN 32 3.05 +/- 0.42 20.143% * 14.8111% (0.90 1.13 0.84) = 10.896% kept T HA LYS+ 33 - QB GLN 32 4.19 +/- 0.31 2.917% * 54.0925% (0.76 4.85 14.21) = 5.764% kept HA VAL 18 - QB GLN 32 14.17 +/- 0.52 0.002% * 0.2696% (0.92 0.02 0.02) = 0.000% HA VAL 70 - QB GLN 32 12.78 +/- 0.39 0.003% * 0.1309% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - QB GLN 32 16.24 +/- 0.88 0.001% * 0.2818% (0.97 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 19.88 +/- 0.58 0.000% * 0.2121% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 23.34 +/- 0.72 0.000% * 0.2696% (0.92 0.02 0.02) = 0.000% T HD2 PRO 52 - QB GLN 32 26.19 +/- 0.71 0.000% * 0.1421% (0.49 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 26.82 +/- 0.51 0.000% * 0.1309% (0.45 0.02 0.02) = 0.000% Distance limit 3.11 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 = 3.22, residual support = 41.7: * O T QG GLN 32 - QB GLN 32 2.09 +/- 0.03 99.997% * 98.5336% (1.00 3.22 41.71) = 100.000% kept QG GLU- 79 - QB GLN 32 15.28 +/- 0.78 0.001% * 0.5311% (0.87 0.02 0.02) = 0.000% HB2 GLU- 100 - QB GLN 32 12.77 +/- 0.71 0.002% * 0.1702% (0.28 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 21.08 +/- 0.45 0.000% * 0.3713% (0.61 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLN 32 18.36 +/- 0.59 0.000% * 0.1363% (0.22 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLN 32 24.92 +/- 1.08 0.000% * 0.1363% (0.22 0.02 0.02) = 0.000% HB2 GLN 116 - QB GLN 32 28.58 +/- 0.49 0.000% * 0.1212% (0.20 0.02 0.02) = 0.000% Distance limit 2.68 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 = 0.744, support = 2.98, residual support = 27.7: * O T HA GLN 32 - QG GLN 32 2.64 +/- 0.22 48.822% * 33.4584% (0.69 3.09 41.71) = 58.166% kept T HA LYS+ 33 - QG GLN 32 4.74 +/- 1.23 12.737% * 51.4875% (0.76 4.28 14.21) = 23.352% kept T HA GLU- 29 - QG GLN 32 3.30 +/- 1.21 38.433% * 13.5044% (0.90 0.96 0.84) = 18.481% kept HA VAL 70 - QG GLN 32 13.17 +/- 0.62 0.004% * 0.1412% (0.45 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 32 14.66 +/- 0.68 0.002% * 0.2907% (0.92 0.02 0.02) = 0.000% HB2 SER 82 - QG GLN 32 16.04 +/- 1.47 0.001% * 0.3039% (0.97 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 19.67 +/- 1.34 0.000% * 0.2287% (0.73 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 23.47 +/- 1.25 0.000% * 0.2907% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 26.33 +/- 1.02 0.000% * 0.1533% (0.49 0.02 0.02) = 0.000% T HA GLN 116 - QG GLN 32 27.00 +/- 0.65 0.000% * 0.1412% (0.45 0.02 0.02) = 0.000% Distance limit 3.76 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 = 3.22, residual support = 41.7: * O T QB GLN 32 - QG GLN 32 2.09 +/- 0.03 99.993% * 98.0115% (1.00 3.22 41.71) = 100.000% kept HB VAL 24 - QG GLN 32 11.73 +/- 1.51 0.004% * 0.6036% (0.99 0.02 0.02) = 0.000% HG3 GLU- 100 - QG GLN 32 12.97 +/- 0.77 0.002% * 0.4877% (0.80 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 18.93 +/- 0.82 0.000% * 0.5622% (0.92 0.02 0.02) = 0.000% HB2 GLU- 14 - QG GLN 32 15.42 +/- 1.85 0.001% * 0.0940% (0.15 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLN 32 25.83 +/- 1.21 0.000% * 0.1205% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLN 32 26.99 +/- 0.65 0.000% * 0.1205% (0.20 0.02 0.02) = 0.000% Distance limit 2.76 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 = 6.52, residual support = 158.4: * O T QB LYS+ 33 - HA LYS+ 33 2.19 +/- 0.03 98.870% * 95.9547% (1.00 6.52 158.44) = 99.999% kept T QB LYS+ 33 - HA GLN 32 5.27 +/- 0.17 0.514% * 0.0757% (0.26 0.02 14.21) = 0.000% T QB LYS+ 33 - HA GLU- 29 6.16 +/- 0.50 0.221% * 0.0822% (0.28 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 29 5.94 +/- 0.37 0.266% * 0.0205% (0.07 0.02 18.43) = 0.000% HB3 GLN 30 - HA LYS+ 33 7.99 +/- 0.56 0.047% * 0.0734% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 9.52 +/- 0.31 0.015% * 0.1210% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 32 7.67 +/- 0.10 0.054% * 0.0189% (0.06 0.02 1.58) = 0.000% HB3 LYS+ 38 - HA GLN 32 10.85 +/- 0.31 0.007% * 0.0311% (0.11 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 17.64 +/- 0.72 0.000% * 0.2717% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 18.42 +/- 0.55 0.000% * 0.2784% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 18.70 +/- 0.48 0.000% * 0.2784% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 19.62 +/- 0.31 0.000% * 0.2885% (0.98 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 32 15.90 +/- 0.50 0.001% * 0.0716% (0.24 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLU- 29 16.82 +/- 0.52 0.000% * 0.0793% (0.27 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 32 16.92 +/- 0.49 0.000% * 0.0716% (0.24 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LYS+ 33 22.03 +/- 0.43 0.000% * 0.2841% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.67 +/- 0.25 0.001% * 0.0338% (0.11 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 18.37 +/- 0.52 0.000% * 0.0777% (0.26 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 18.61 +/- 0.57 0.000% * 0.0777% (0.26 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 32 18.83 +/- 0.41 0.000% * 0.0742% (0.25 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLN 32 19.48 +/- 0.58 0.000% * 0.0731% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 32 20.54 +/- 1.04 0.000% * 0.0699% (0.24 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 21.12 +/- 0.46 0.000% * 0.0806% (0.27 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 26.41 +/- 1.27 0.000% * 0.2917% (0.99 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 22.05 +/- 1.54 0.000% * 0.0815% (0.28 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 22.52 +/- 0.57 0.000% * 0.0759% (0.26 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 32 23.67 +/- 1.33 0.000% * 0.0750% (0.25 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 27.36 +/- 0.54 0.000% * 0.1666% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 31.63 +/- 0.72 0.000% * 0.2841% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 33 26.19 +/- 1.20 0.000% * 0.0734% (0.25 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 26.42 +/- 0.66 0.000% * 0.0465% (0.16 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 32 26.89 +/- 0.75 0.000% * 0.0429% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 30.08 +/- 0.90 0.000% * 0.0793% (0.27 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 33 28.80 +/- 0.44 0.000% * 0.0454% (0.15 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 33 31.63 +/- 0.38 0.000% * 0.0734% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 32 31.66 +/- 0.96 0.000% * 0.0731% (0.25 0.02 0.02) = 0.000% HG LEU 123 - HA GLN 32 27.23 +/- 1.22 0.000% * 0.0189% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 29 26.01 +/- 0.59 0.000% * 0.0127% (0.04 0.02 0.02) = 0.000% HG LEU 123 - HA GLU- 29 29.46 +/- 1.14 0.000% * 0.0205% (0.07 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLU- 29 29.48 +/- 0.50 0.000% * 0.0205% (0.07 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 32 26.97 +/- 0.59 0.000% * 0.0117% (0.04 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLN 32 30.61 +/- 0.55 0.000% * 0.0189% (0.06 0.02 0.02) = 0.000% Distance limit 2.89 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 = 6.31, residual support = 158.4: * O T HG3 LYS+ 33 - HA LYS+ 33 3.02 +/- 0.14 96.375% * 95.9938% (1.00 6.31 158.44) = 99.997% kept T HG3 LYS+ 33 - HA GLN 32 6.50 +/- 0.76 1.900% * 0.0782% (0.26 0.02 14.21) = 0.002% T HG3 LYS+ 33 - HA GLU- 29 8.35 +/- 1.63 1.244% * 0.0849% (0.28 0.02 0.02) = 0.001% QB ALA 12 - HA LYS+ 33 14.17 +/- 2.63 0.035% * 0.2435% (0.80 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 11.20 +/- 0.36 0.039% * 0.1600% (0.53 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 33 12.50 +/- 0.49 0.020% * 0.2935% (0.97 0.02 0.02) = 0.000% QB LEU 98 - HA GLN 32 9.45 +/- 0.32 0.105% * 0.0411% (0.14 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 10.66 +/- 0.41 0.051% * 0.0819% (0.27 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 14.09 +/- 0.35 0.010% * 0.3014% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLN 32 12.24 +/- 0.57 0.023% * 0.0755% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 16.60 +/- 2.77 0.022% * 0.0680% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 12.07 +/- 0.38 0.024% * 0.0447% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 33 17.32 +/- 1.42 0.003% * 0.2877% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 33 13.60 +/- 1.29 0.014% * 0.0469% (0.15 0.02 0.02) = 0.000% HB VAL 42 - HA GLN 32 14.55 +/- 0.61 0.008% * 0.0775% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLN 32 14.85 +/- 1.41 0.008% * 0.0740% (0.24 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 15.79 +/- 0.52 0.005% * 0.0841% (0.28 0.02 0.02) = 0.000% HG LEU 98 - HA GLN 32 11.74 +/- 1.18 0.034% * 0.0121% (0.04 0.02 0.02) = 0.000% QB ALA 12 - HA GLN 32 17.59 +/- 2.70 0.006% * 0.0626% (0.21 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 21.09 +/- 0.88 0.001% * 0.3014% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 20.54 +/- 0.94 0.001% * 0.2435% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLU- 29 12.81 +/- 0.81 0.018% * 0.0131% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 33 17.32 +/- 0.57 0.003% * 0.0846% (0.28 0.02 0.02) = 0.000% QB ALA 84 - HA GLU- 29 14.27 +/- 0.44 0.009% * 0.0189% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLU- 29 14.96 +/- 0.40 0.007% * 0.0236% (0.08 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 33 18.12 +/- 0.39 0.002% * 0.0677% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 18.96 +/- 1.35 0.002% * 0.0803% (0.26 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 29 14.11 +/- 1.23 0.011% * 0.0131% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLN 32 18.67 +/- 0.87 0.002% * 0.0626% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 33 18.18 +/- 0.62 0.002% * 0.0469% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HA GLN 32 15.92 +/- 0.49 0.005% * 0.0174% (0.06 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 20.75 +/- 1.08 0.001% * 0.0680% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLN 32 15.76 +/- 0.94 0.005% * 0.0121% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLN 32 17.49 +/- 0.55 0.003% * 0.0217% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 23.20 +/- 0.97 0.000% * 0.0841% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLN 32 23.24 +/- 0.92 0.000% * 0.0775% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LYS+ 33 23.57 +/- 1.37 0.000% * 0.0758% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 33 25.28 +/- 0.58 0.000% * 0.0758% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 32.76 +/- 0.50 0.000% * 0.2727% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLN 32 23.08 +/- 1.21 0.001% * 0.0195% (0.06 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLU- 29 23.71 +/- 0.68 0.000% * 0.0212% (0.07 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLN 32 24.38 +/- 0.72 0.000% * 0.0195% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLU- 29 25.88 +/- 1.12 0.000% * 0.0212% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLN 32 32.24 +/- 0.60 0.000% * 0.0701% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 32.68 +/- 0.54 0.000% * 0.0761% (0.25 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.01 A, kept. Peak 273 (1.63, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 158.4: * T QD LYS+ 33 - HA LYS+ 33 3.56 +/- 0.49 97.673% * 97.7046% (1.00 5.07 158.44) = 99.998% kept T QD LYS+ 33 - HA GLN 32 7.22 +/- 0.92 1.468% * 0.0991% (0.26 0.02 14.21) = 0.002% T QD LYS+ 33 - HA GLU- 29 7.98 +/- 1.29 0.831% * 0.1076% (0.28 0.02 0.02) = 0.001% HD2 LYS+ 74 - HA LYS+ 33 19.15 +/- 0.51 0.005% * 0.2182% (0.57 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 22.73 +/- 0.41 0.002% * 0.3342% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 17.49 +/- 0.44 0.009% * 0.0609% (0.16 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 33 26.38 +/- 1.08 0.001% * 0.3853% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLN 32 19.30 +/- 0.69 0.005% * 0.0561% (0.15 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 22.20 +/- 0.56 0.002% * 0.0933% (0.24 0.02 0.02) = 0.000% QB ALA 57 - HA GLN 32 23.09 +/- 0.61 0.002% * 0.0860% (0.22 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 32.59 +/- 0.54 0.000% * 0.3456% (0.90 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 32 27.56 +/- 1.18 0.001% * 0.0991% (0.26 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 30.15 +/- 1.11 0.000% * 0.1076% (0.28 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLN 32 31.07 +/- 0.65 0.000% * 0.0889% (0.23 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 31.75 +/- 0.54 0.000% * 0.0965% (0.25 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LYS+ 33 32.70 +/- 0.80 0.000% * 0.0763% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLU- 29 31.22 +/- 0.94 0.000% * 0.0213% (0.06 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 32 32.75 +/- 0.99 0.000% * 0.0196% (0.05 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.09 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.851, support = 5.31, residual support = 133.1: * T QE LYS+ 33 - HA LYS+ 33 3.67 +/- 0.76 20.468% * 78.6730% (1.00 5.74 158.44) = 81.849% kept T HB2 ASN 28 - HA GLU- 29 3.71 +/- 0.04 10.577% * 16.9534% (0.27 4.52 30.73) = 9.114% kept T HB2 ASN 35 - HA GLN 32 2.71 +/- 0.33 66.463% * 2.6720% (0.09 2.22 6.98) = 9.026% kept T HB2 ASN 35 - HA LYS+ 33 5.39 +/- 0.23 1.081% * 0.0935% (0.34 0.02 0.64) = 0.005% T QE LYS+ 33 - HA GLN 32 6.80 +/- 1.36 0.596% * 0.0705% (0.26 0.02 14.21) = 0.002% T QE LYS+ 33 - HA GLU- 29 7.32 +/- 1.70 0.373% * 0.0765% (0.28 0.02 0.02) = 0.001% T HB2 ASN 28 - HA GLN 32 6.93 +/- 0.39 0.291% * 0.0691% (0.25 0.02 0.02) = 0.001% T HB2 ASN 28 - HA LYS+ 33 10.27 +/- 0.20 0.024% * 0.2685% (0.98 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 29 7.84 +/- 0.41 0.112% * 0.0261% (0.10 0.02 0.02) = 0.000% HB2 ASN 69 - HA LYS+ 33 13.67 +/- 1.07 0.004% * 0.0423% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 14.39 +/- 0.42 0.003% * 0.0525% (0.19 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 19.05 +/- 0.48 0.001% * 0.1882% (0.69 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLN 32 15.34 +/- 0.50 0.002% * 0.0484% (0.18 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 20.58 +/- 1.38 0.000% * 0.2457% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 20.49 +/- 0.81 0.000% * 0.0495% (0.18 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLU- 29 17.23 +/- 0.66 0.001% * 0.0170% (0.06 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 25.53 +/- 0.60 0.000% * 0.1772% (0.65 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 22.49 +/- 1.51 0.000% * 0.0686% (0.25 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 33 21.73 +/- 0.61 0.000% * 0.0610% (0.22 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLN 32 22.61 +/- 1.36 0.000% * 0.0632% (0.23 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLN 32 16.82 +/- 1.07 0.001% * 0.0109% (0.04 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLN 32 23.95 +/- 0.72 0.000% * 0.0456% (0.17 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLN 32 20.52 +/- 0.70 0.000% * 0.0157% (0.06 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 29 19.41 +/- 0.91 0.000% * 0.0118% (0.04 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.01, 1.86, 32.27 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.52, residual support = 158.4: * O T HA LYS+ 33 - QB LYS+ 33 2.19 +/- 0.03 98.733% * 98.1831% (1.00 6.52 158.44) = 99.998% kept T HA GLU- 29 - QB LYS+ 33 6.16 +/- 0.50 0.220% * 0.2907% (0.97 0.02 0.02) = 0.001% T HA GLN 32 - QB LYS+ 33 5.27 +/- 0.17 0.513% * 0.0837% (0.28 0.02 14.21) = 0.000% HB2 SER 37 - QB LYS+ 33 5.56 +/- 0.61 0.503% * 0.0671% (0.22 0.02 0.02) = 0.000% HA VAL 70 - QB LYS+ 33 9.08 +/- 0.59 0.022% * 0.2613% (0.87 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 10.76 +/- 0.61 0.008% * 0.2849% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 18.51 +/- 0.69 0.000% * 0.2701% (0.90 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 24.45 +/- 0.58 0.000% * 0.2613% (0.87 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 22.73 +/- 0.53 0.000% * 0.1585% (0.53 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 33 21.19 +/- 0.31 0.000% * 0.0930% (0.31 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 33 24.99 +/- 0.54 0.000% * 0.0465% (0.15 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.86, 1.86, 32.27 ppm): 1 diagonal assignment: * QB LYS+ 33 - QB LYS+ 33 (1.00) kept Peak 278 (1.38, 1.86, 32.27 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.2, residual support = 158.4: * O T HG3 LYS+ 33 - QB LYS+ 33 2.52 +/- 0.05 99.821% * 97.4167% (1.00 6.20 158.44) = 100.000% kept QB ALA 12 - QB LYS+ 33 11.51 +/- 2.30 0.074% * 0.2515% (0.80 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 33 9.30 +/- 0.47 0.041% * 0.3031% (0.97 0.02 0.02) = 0.000% T QB LEU 98 - QB LYS+ 33 9.94 +/- 0.44 0.027% * 0.1652% (0.53 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 11.38 +/- 0.43 0.012% * 0.3113% (0.99 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 33 11.82 +/- 1.15 0.011% * 0.0485% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 16.27 +/- 1.16 0.001% * 0.2971% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 33 13.43 +/- 0.57 0.005% * 0.0873% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 17.12 +/- 0.84 0.001% * 0.3113% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 17.96 +/- 1.03 0.001% * 0.2515% (0.80 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 33 15.19 +/- 0.36 0.002% * 0.0699% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 33 14.94 +/- 0.51 0.002% * 0.0485% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 33 20.69 +/- 1.31 0.000% * 0.0783% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 33 21.08 +/- 0.59 0.000% * 0.0783% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 28.00 +/- 0.54 0.000% * 0.2817% (0.90 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.63, 1.86, 32.27 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 158.4: * O T QD LYS+ 33 - QB LYS+ 33 2.31 +/- 0.25 99.998% * 98.6277% (1.00 5.07 158.44) = 100.000% kept T HD2 LYS+ 74 - QB LYS+ 33 15.17 +/- 0.48 0.001% * 0.2202% (0.57 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 18.76 +/- 0.42 0.000% * 0.3374% (0.87 0.02 0.02) = 0.000% T HB3 LEU 123 - QB LYS+ 33 22.93 +/- 0.99 0.000% * 0.3889% (1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 28.14 +/- 0.52 0.000% * 0.3488% (0.90 0.02 0.02) = 0.000% T HG3 ARG+ 54 - QB LYS+ 33 27.33 +/- 0.75 0.000% * 0.0770% (0.20 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 280 (2.92, 1.86, 32.27 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.64, residual support = 158.4: * T QE LYS+ 33 - QB LYS+ 33 2.43 +/- 0.67 98.920% * 98.6265% (1.00 5.64 158.44) = 99.998% kept HB2 ASN 35 - QB LYS+ 33 6.08 +/- 0.24 0.935% * 0.1192% (0.34 0.02 0.64) = 0.001% HB2 ASN 28 - QB LYS+ 33 8.76 +/- 0.40 0.108% * 0.3427% (0.98 0.02 0.02) = 0.000% HB2 ASN 69 - QB LYS+ 33 11.70 +/- 1.17 0.030% * 0.0539% (0.15 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 16.84 +/- 1.32 0.002% * 0.3135% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 16.47 +/- 0.52 0.003% * 0.2401% (0.69 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 33 17.62 +/- 0.59 0.002% * 0.0778% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 21.10 +/- 0.56 0.001% * 0.2262% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 287 (4.01, 1.38, 25.23 ppm): 44 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 158.4: * O T HA LYS+ 33 - HG3 LYS+ 33 3.02 +/- 0.14 78.161% * 94.0228% (1.00 6.31 158.44) = 99.975% kept HB2 SER 37 - HG3 LYS+ 33 4.66 +/- 1.83 18.367% * 0.0663% (0.22 0.02 0.02) = 0.017% T HA GLU- 29 - HG3 LYS+ 33 8.35 +/- 1.63 1.219% * 0.2874% (0.97 0.02 0.02) = 0.005% T HA GLN 32 - HG3 LYS+ 33 6.50 +/- 0.76 1.775% * 0.0828% (0.28 0.02 14.21) = 0.002% HA VAL 18 - HG3 LYS+ 65 8.22 +/- 0.95 0.240% * 0.2433% (0.82 0.02 0.02) = 0.001% HA VAL 70 - HG3 LYS+ 33 8.99 +/- 1.17 0.126% * 0.2584% (0.87 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 12.13 +/- 0.66 0.020% * 0.2818% (0.95 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 12.27 +/- 0.76 0.019% * 0.2231% (0.75 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 14.14 +/- 0.45 0.008% * 0.1642% (0.55 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 15.44 +/- 0.79 0.005% * 0.2231% (0.75 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.44 +/- 0.84 0.019% * 0.0584% (0.20 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 15.38 +/- 0.69 0.005% * 0.1642% (0.55 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 16.31 +/- 0.98 0.003% * 0.1283% (0.43 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 17.86 +/- 1.21 0.002% * 0.1790% (0.60 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 17.32 +/- 1.42 0.003% * 0.1480% (0.50 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.85 +/- 1.41 0.006% * 0.0411% (0.14 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 21.89 +/- 1.66 0.001% * 0.2671% (0.90 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 18.96 +/- 1.35 0.001% * 0.1428% (0.48 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 21.09 +/- 0.88 0.001% * 0.2572% (0.86 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 20.54 +/- 0.94 0.001% * 0.1893% (0.64 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 20.51 +/- 1.17 0.001% * 0.1697% (0.57 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 20.75 +/- 1.08 0.001% * 0.1827% (0.61 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.50 +/- 1.19 0.001% * 0.1353% (0.45 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 102 16.76 +/- 1.47 0.003% * 0.0329% (0.11 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 23.20 +/- 0.97 0.000% * 0.2482% (0.83 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 18.20 +/- 1.04 0.002% * 0.0457% (0.15 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.67 +/- 0.87 0.002% * 0.0526% (0.18 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 65 19.00 +/- 1.07 0.001% * 0.0573% (0.19 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 22.07 +/- 0.81 0.001% * 0.1400% (0.47 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 21.96 +/- 1.39 0.001% * 0.0996% (0.33 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 18.88 +/- 1.01 0.002% * 0.0397% (0.13 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 22.99 +/- 1.07 0.000% * 0.1283% (0.43 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 23.37 +/- 1.33 0.000% * 0.1327% (0.45 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 106 19.89 +/- 0.73 0.001% * 0.0421% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 26.70 +/- 0.85 0.000% * 0.2584% (0.87 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.70 +/- 0.89 0.001% * 0.0292% (0.10 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 26.24 +/- 0.92 0.000% * 0.1567% (0.53 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 24.19 +/- 0.88 0.000% * 0.0919% (0.31 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 27.91 +/- 1.02 0.000% * 0.2307% (0.77 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.24 +/- 0.92 0.000% * 0.0715% (0.24 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 26.31 +/- 0.72 0.000% * 0.0794% (0.27 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 29.76 +/- 0.75 0.000% * 0.0778% (0.26 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.36 +/- 0.70 0.000% * 0.0460% (0.15 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.11 +/- 0.64 0.000% * 0.0228% (0.08 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 288 (1.86, 1.38, 25.23 ppm): 56 chemical-shift based assignments, quality = 0.835, support = 6.01, residual support = 146.9: * O T QB LYS+ 33 - HG3 LYS+ 33 2.52 +/- 0.05 42.931% * 60.8696% (1.00 6.20 158.44) = 58.521% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.41 +/- 0.10 54.787% * 33.8033% (0.60 5.73 130.53) = 41.473% kept HB ILE 103 - HG3 LYS+ 106 4.79 +/- 0.52 1.033% * 0.1180% (0.60 0.02 0.02) = 0.003% HB3 ASP- 105 - HG3 LYS+ 106 4.99 +/- 0.20 0.746% * 0.1222% (0.62 0.02 20.76) = 0.002% HB ILE 103 - HG3 LYS+ 102 6.54 +/- 0.65 0.211% * 0.0922% (0.47 0.02 22.55) = 0.000% HB3 GLN 30 - HG3 LYS+ 33 7.26 +/- 1.39 0.222% * 0.0489% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 9.91 +/- 1.46 0.016% * 0.1564% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 33 9.40 +/- 1.35 0.021% * 0.0807% (0.41 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 10.58 +/- 0.82 0.009% * 0.0922% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 12.17 +/- 0.90 0.004% * 0.0955% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 12.66 +/- 2.22 0.005% * 0.0401% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 15.46 +/- 1.46 0.001% * 0.1811% (0.92 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 14.83 +/- 0.84 0.001% * 0.0959% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 16.36 +/- 1.14 0.001% * 0.1635% (0.83 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 15.90 +/- 1.12 0.001% * 0.1236% (0.63 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 16.60 +/- 0.57 0.001% * 0.1661% (0.85 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 17.12 +/- 0.84 0.000% * 0.1695% (0.86 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 15.07 +/- 1.01 0.001% * 0.0706% (0.36 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 16.27 +/- 1.16 0.001% * 0.0975% (0.50 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 14.08 +/- 0.78 0.001% * 0.0423% (0.22 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 17.91 +/- 0.50 0.000% * 0.1856% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 18.06 +/- 0.54 0.000% * 0.1856% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 18.32 +/- 0.64 0.000% * 0.1923% (0.98 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 18.01 +/- 0.56 0.000% * 0.1603% (0.82 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 17.96 +/- 1.03 0.000% * 0.1247% (0.64 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 17.95 +/- 1.04 0.000% * 0.1203% (0.61 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 20.01 +/- 1.73 0.000% * 0.1151% (0.59 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 106 14.94 +/- 1.21 0.001% * 0.0192% (0.10 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 21.78 +/- 1.28 0.000% * 0.1894% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 16.11 +/- 0.56 0.001% * 0.0311% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 17.93 +/- 1.04 0.000% * 0.0513% (0.26 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 65 17.53 +/- 0.92 0.000% * 0.0423% (0.22 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 106 17.24 +/- 1.37 0.000% * 0.0311% (0.16 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 22.87 +/- 0.52 0.000% * 0.1603% (0.82 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 22.24 +/- 1.97 0.000% * 0.0900% (0.46 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 22.84 +/- 1.02 0.000% * 0.1203% (0.61 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 24.03 +/- 0.88 0.000% * 0.1635% (0.83 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 22.37 +/- 0.93 0.000% * 0.0941% (0.48 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 102 17.98 +/- 0.90 0.000% * 0.0243% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 18.75 +/- 0.73 0.000% * 0.0311% (0.16 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 25.77 +/- 1.67 0.000% * 0.1945% (0.99 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 22.96 +/- 0.97 0.000% * 0.0966% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 21.76 +/- 0.98 0.000% * 0.0697% (0.36 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 20.15 +/- 0.87 0.000% * 0.0423% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 25.36 +/- 0.97 0.000% * 0.1680% (0.86 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 25.60 +/- 0.52 0.000% * 0.1111% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 29.74 +/- 0.66 0.000% * 0.1894% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 24.22 +/- 1.64 0.000% * 0.0489% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 65 22.00 +/- 1.10 0.000% * 0.0261% (0.13 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 24.89 +/- 0.89 0.000% * 0.0552% (0.28 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 22.04 +/- 1.23 0.000% * 0.0243% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 32.25 +/- 0.87 0.000% * 0.0941% (0.48 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 102 24.35 +/- 1.18 0.000% * 0.0150% (0.08 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 33 27.61 +/- 0.65 0.000% * 0.0303% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 30.06 +/- 0.48 0.000% * 0.0489% (0.25 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.71 +/- 0.87 0.000% * 0.0243% (0.12 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 290 (1.38, 1.38, 25.23 ppm): 4 diagonal assignments: * HG3 LYS+ 33 - HG3 LYS+ 33 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.86) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.51) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.47) kept Peak 291 (1.63, 1.38, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 158.4: * O T QD LYS+ 33 - HG3 LYS+ 33 2.34 +/- 0.17 99.946% * 94.7645% (1.00 4.55 158.44) = 100.000% kept QB ALA 57 - HG3 LYS+ 65 9.26 +/- 0.79 0.033% * 0.3121% (0.75 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 65 11.33 +/- 1.06 0.009% * 0.2037% (0.49 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 106 13.85 +/- 0.62 0.003% * 0.2374% (0.57 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 65 15.55 +/- 0.62 0.001% * 0.3598% (0.86 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 65 16.26 +/- 1.68 0.001% * 0.3598% (0.86 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 106 16.36 +/- 0.82 0.001% * 0.2297% (0.55 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 17.03 +/- 0.75 0.001% * 0.2648% (0.64 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 33 17.41 +/- 0.51 0.001% * 0.2359% (0.57 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 102 17.55 +/- 1.09 0.001% * 0.2070% (0.50 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 106 16.84 +/- 1.36 0.001% * 0.1499% (0.36 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 106 19.02 +/- 0.90 0.000% * 0.2648% (0.64 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 21.05 +/- 0.37 0.000% * 0.3614% (0.87 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 65 17.04 +/- 1.35 0.001% * 0.0712% (0.17 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 24.49 +/- 1.64 0.000% * 0.4167% (1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 21.89 +/- 1.32 0.000% * 0.2070% (0.50 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 23.81 +/- 0.70 0.000% * 0.3227% (0.77 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 23.76 +/- 1.41 0.000% * 0.1856% (0.45 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 23.76 +/- 0.59 0.000% * 0.1795% (0.43 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 23.52 +/- 1.15 0.000% * 0.1172% (0.28 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 31.25 +/- 0.50 0.000% * 0.3737% (0.90 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 106 23.54 +/- 1.02 0.000% * 0.0524% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 33 30.82 +/- 0.82 0.000% * 0.0825% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 102 33.08 +/- 0.81 0.000% * 0.0410% (0.10 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.06 A, kept. Peak 292 (2.92, 1.38, 25.23 ppm): 32 chemical-shift based assignments, quality = 0.911, support = 4.91, residual support = 159.0: * O T QE LYS+ 33 - HG3 LYS+ 33 2.85 +/- 0.59 48.999% * 59.7099% (1.00 5.31 158.44) = 60.714% kept O T QE LYS+ 65 - HG3 LYS+ 65 2.83 +/- 0.61 50.664% * 37.3658% (0.77 4.29 159.93) = 39.285% kept HB2 ASN 35 - HG3 LYS+ 33 6.78 +/- 0.24 0.271% * 0.0768% (0.34 0.02 0.64) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 11.08 +/- 1.46 0.016% * 0.2206% (0.98 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 33 11.67 +/- 1.42 0.016% * 0.0347% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 13.90 +/- 1.11 0.004% * 0.0983% (0.44 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 12.62 +/- 1.46 0.010% * 0.0381% (0.17 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 16.52 +/- 1.89 0.002% * 0.1944% (0.86 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 65 13.10 +/- 1.17 0.006% * 0.0300% (0.13 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 18.45 +/- 1.59 0.001% * 0.2019% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 16.31 +/- 1.15 0.002% * 0.0768% (0.34 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 17.87 +/- 1.37 0.001% * 0.1096% (0.49 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 17.47 +/- 1.37 0.001% * 0.1118% (0.50 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 18.88 +/- 1.04 0.001% * 0.1430% (0.64 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 19.17 +/- 1.18 0.001% * 0.1546% (0.69 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.14 +/- 1.10 0.001% * 0.1402% (0.62 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.07 +/- 0.93 0.001% * 0.0488% (0.22 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 19.84 +/- 0.92 0.000% * 0.1283% (0.57 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.16 +/- 0.97 0.000% * 0.1905% (0.85 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 22.80 +/- 1.02 0.000% * 0.1257% (0.56 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 65 19.32 +/- 1.14 0.001% * 0.0433% (0.19 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.15 +/- 1.44 0.000% * 0.0925% (0.41 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 24.63 +/- 1.34 0.000% * 0.1456% (0.65 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 33 20.70 +/- 1.24 0.000% * 0.0501% (0.22 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 106 19.84 +/- 1.40 0.000% * 0.0318% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 22.80 +/- 0.86 0.000% * 0.0663% (0.29 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 25.75 +/- 0.96 0.000% * 0.1335% (0.59 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 106 19.44 +/- 0.86 0.000% * 0.0221% (0.10 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 25.19 +/- 0.94 0.000% * 0.1003% (0.45 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 102 19.62 +/- 1.57 0.001% * 0.0173% (0.08 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.58 +/- 0.81 0.000% * 0.0723% (0.32 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 102 25.89 +/- 0.74 0.000% * 0.0249% (0.11 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.01, 1.63, 29.57 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 158.4: * T HA LYS+ 33 - QD LYS+ 33 3.56 +/- 0.49 78.254% * 95.3613% (1.00 5.07 158.44) = 99.969% kept HB2 SER 37 - QD LYS+ 33 5.19 +/- 1.06 18.752% * 0.0837% (0.22 0.02 0.02) = 0.021% HA VAL 70 - QD LYS+ 33 8.51 +/- 1.30 0.780% * 0.3262% (0.87 0.02 0.02) = 0.003% T HA GLU- 29 - QD LYS+ 33 7.98 +/- 1.29 0.682% * 0.3629% (0.97 0.02 0.02) = 0.003% T HA GLN 32 - QD LYS+ 33 7.22 +/- 0.92 1.180% * 0.1046% (0.28 0.02 14.21) = 0.002% HA VAL 18 - QD LYS+ 33 10.34 +/- 1.21 0.224% * 0.3558% (0.95 0.02 0.02) = 0.001% HA GLN 116 - HD3 LYS+ 111 11.36 +/- 0.34 0.087% * 0.2923% (0.78 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 16.21 +/- 0.73 0.010% * 0.1040% (0.28 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.71 +/- 0.41 0.018% * 0.0520% (0.14 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 20.22 +/- 1.15 0.003% * 0.3373% (0.90 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 20.70 +/- 0.65 0.002% * 0.1773% (0.47 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 24.51 +/- 1.22 0.001% * 0.3262% (0.87 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 24.61 +/- 0.49 0.001% * 0.3188% (0.85 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 23.46 +/- 0.73 0.001% * 0.1979% (0.53 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 25.59 +/- 0.52 0.001% * 0.2923% (0.78 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 26.19 +/- 0.57 0.001% * 0.3022% (0.80 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 33 22.81 +/- 0.46 0.001% * 0.1161% (0.31 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 31.75 +/- 0.54 0.000% * 0.3252% (0.86 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 32.59 +/- 0.54 0.000% * 0.3370% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 33 25.56 +/- 0.81 0.001% * 0.0580% (0.15 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 31.07 +/- 0.65 0.000% * 0.0937% (0.25 0.02 0.02) = 0.000% HB2 SER 37 - HD3 LYS+ 111 31.88 +/- 0.75 0.000% * 0.0750% (0.20 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 294 (1.86, 1.63, 29.57 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 158.4: * O T QB LYS+ 33 - QD LYS+ 33 2.31 +/- 0.25 99.681% * 93.6497% (1.00 5.07 158.44) = 100.000% kept HB3 GLN 30 - QD LYS+ 33 7.00 +/- 0.84 0.240% * 0.0921% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 11.13 +/- 0.46 0.010% * 0.3131% (0.85 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 9.93 +/- 0.73 0.020% * 0.1518% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HD3 LYS+ 111 10.89 +/- 0.20 0.011% * 0.1874% (0.51 0.02 2.31) = 0.000% T HG3 PRO 68 - QD LYS+ 33 13.67 +/- 1.55 0.003% * 0.3409% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HD3 LYS+ 111 10.30 +/- 1.02 0.018% * 0.0511% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 111 11.27 +/- 0.44 0.009% * 0.0825% (0.22 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 14.69 +/- 0.71 0.002% * 0.3244% (0.88 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 16.44 +/- 1.89 0.002% * 0.3280% (0.89 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 17.23 +/- 0.62 0.001% * 0.3493% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 17.61 +/- 0.88 0.001% * 0.3620% (0.98 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HD3 LYS+ 111 17.48 +/- 0.35 0.001% * 0.3194% (0.86 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 17.83 +/- 0.47 0.001% * 0.3493% (0.95 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 17.93 +/- 0.70 0.001% * 0.3131% (0.85 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 19.98 +/- 0.74 0.000% * 0.3564% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 20.57 +/- 0.59 0.000% * 0.3194% (0.86 0.02 0.02) = 0.000% T HG LEU 123 - HD3 LYS+ 111 18.53 +/- 0.54 0.000% * 0.0825% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 23.86 +/- 1.18 0.000% * 0.3660% (0.99 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 23.28 +/- 0.91 0.000% * 0.2091% (0.57 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 26.50 +/- 1.10 0.000% * 0.3564% (0.97 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 33 22.22 +/- 1.77 0.000% * 0.0921% (0.25 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 LYS+ 111 27.50 +/- 1.26 0.000% * 0.3055% (0.83 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 28.14 +/- 0.52 0.000% * 0.3309% (0.90 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 33 27.27 +/- 0.70 0.000% * 0.0921% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 33 25.39 +/- 0.59 0.000% * 0.0570% (0.15 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 LYS+ 111 27.32 +/- 0.51 0.000% * 0.0825% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 30.78 +/- 0.94 0.000% * 0.1361% (0.37 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 296 (1.38, 1.63, 29.57 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 158.4: * O T HG3 LYS+ 33 - QD LYS+ 33 2.34 +/- 0.17 99.716% * 93.2388% (1.00 4.55 158.44) = 99.999% kept HB2 LYS+ 112 - HD3 LYS+ 111 7.34 +/- 0.20 0.114% * 0.3295% (0.80 0.02 25.83) = 0.000% QB ALA 12 - QD LYS+ 33 10.32 +/- 2.23 0.108% * 0.3283% (0.80 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 33 10.23 +/- 0.61 0.017% * 0.3956% (0.97 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 11.67 +/- 1.05 0.008% * 0.4063% (0.99 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 11.18 +/- 0.42 0.009% * 0.2157% (0.53 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.25 +/- 0.44 0.009% * 0.0916% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 13.85 +/- 0.62 0.003% * 0.2942% (0.72 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 16.26 +/- 1.68 0.001% * 0.4063% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 33 13.85 +/- 0.89 0.003% * 0.1140% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 17.55 +/- 1.09 0.001% * 0.3878% (0.95 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.13 +/- 1.12 0.004% * 0.0633% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HD3 LYS+ 111 14.78 +/- 1.58 0.002% * 0.0916% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 33 19.02 +/- 0.90 0.000% * 0.3283% (0.80 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 19.86 +/- 0.49 0.000% * 0.3641% (0.89 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 15.70 +/- 0.48 0.001% * 0.0818% (0.20 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.42 +/- 0.59 0.001% * 0.0913% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 19.01 +/- 0.58 0.000% * 0.1933% (0.47 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 33 16.45 +/- 0.88 0.001% * 0.0633% (0.15 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 23.31 +/- 0.60 0.000% * 0.3545% (0.86 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 23.81 +/- 0.70 0.000% * 0.3641% (0.89 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 23.76 +/- 1.41 0.000% * 0.3475% (0.85 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD LYS+ 33 21.13 +/- 1.10 0.000% * 0.1022% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 21.71 +/- 0.85 0.000% * 0.1022% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.93 +/- 1.13 0.000% * 0.0567% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 28.32 +/- 1.05 0.000% * 0.3676% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 LYS+ 111 23.30 +/- 0.39 0.000% * 0.1021% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 31.25 +/- 0.50 0.000% * 0.3674% (0.90 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 LYS+ 111 23.30 +/- 1.09 0.000% * 0.0567% (0.14 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 33.95 +/- 1.67 0.000% * 0.2942% (0.72 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.06 A, kept. Peak 297 (1.63, 1.63, 29.57 ppm): 2 diagonal assignments: * QD LYS+ 33 - QD LYS+ 33 (1.00) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.80) kept Peak 298 (2.92, 1.63, 29.57 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 158.4: * O T QE LYS+ 33 - QD LYS+ 33 2.12 +/- 0.02 99.935% * 96.2817% (1.00 4.32 158.44) = 100.000% kept HB2 ASN 35 - QD LYS+ 33 7.84 +/- 0.54 0.046% * 0.1520% (0.34 0.02 0.64) = 0.000% HB2 ASN 28 - QD LYS+ 33 10.74 +/- 1.07 0.008% * 0.4367% (0.98 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 33 10.49 +/- 1.38 0.009% * 0.0687% (0.15 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 15.98 +/- 1.95 0.001% * 0.3996% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 18.34 +/- 0.78 0.000% * 0.3060% (0.69 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 22.12 +/- 0.89 0.000% * 0.3581% (0.80 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.86 +/- 0.71 0.000% * 0.2742% (0.62 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 33 18.55 +/- 0.83 0.000% * 0.0992% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 22.10 +/- 0.74 0.000% * 0.2882% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 23.19 +/- 1.03 0.000% * 0.2583% (0.58 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.76 +/- 0.81 0.000% * 0.3992% (0.90 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD3 LYS+ 111 22.68 +/- 0.57 0.000% * 0.0889% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 29.78 +/- 0.59 0.000% * 0.3913% (0.88 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 29.92 +/- 0.72 0.000% * 0.1362% (0.31 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 LYS+ 111 29.02 +/- 0.75 0.000% * 0.0616% (0.14 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 299 (4.01, 2.92, 42.01 ppm): 33 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 158.4: * T HA LYS+ 33 - QE LYS+ 33 3.67 +/- 0.76 66.786% * 96.4089% (1.00 5.74 158.44) = 99.952% kept HB2 SER 37 - QE LYS+ 33 5.76 +/- 1.65 22.310% * 0.0747% (0.22 0.02 0.02) = 0.026% T HA GLU- 29 - QE LYS+ 33 7.32 +/- 1.70 2.023% * 0.3240% (0.97 0.02 0.02) = 0.010% T HA GLN 32 - QE LYS+ 33 6.80 +/- 1.36 2.148% * 0.0933% (0.28 0.02 14.21) = 0.003% HA VAL 70 - QE LYS+ 33 8.99 +/- 1.37 0.546% * 0.2912% (0.87 0.02 0.02) = 0.002% HA VAL 18 - QE LYS+ 65 9.09 +/- 1.50 0.812% * 0.1633% (0.49 0.02 0.02) = 0.002% HA SER 48 - HB2 ASP- 76 6.48 +/- 0.71 4.637% * 0.0263% (0.08 0.02 0.02) = 0.002% HA VAL 18 - QE LYS+ 33 10.42 +/- 1.63 0.360% * 0.3176% (0.95 0.02 0.02) = 0.002% HA VAL 70 - QE LYS+ 65 12.78 +/- 1.00 0.067% * 0.1497% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASP- 76 11.11 +/- 0.37 0.114% * 0.0449% (0.13 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 14.36 +/- 1.28 0.025% * 0.1497% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 19.58 +/- 1.56 0.005% * 0.3011% (0.90 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASP- 76 14.07 +/- 0.37 0.027% * 0.0474% (0.14 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 20.58 +/- 1.38 0.003% * 0.1726% (0.51 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASP- 76 12.18 +/- 0.65 0.070% * 0.0077% (0.02 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 ASP- 76 17.23 +/- 0.66 0.008% * 0.0483% (0.14 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 19.15 +/- 0.93 0.004% * 0.0908% (0.27 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 23.08 +/- 1.48 0.002% * 0.1766% (0.53 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 24.63 +/- 1.23 0.001% * 0.2912% (0.87 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 22.49 +/- 1.51 0.002% * 0.1666% (0.50 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASP- 76 14.79 +/- 0.58 0.021% * 0.0155% (0.05 0.02 0.02) = 0.000% HB2 SER 37 - QE LYS+ 65 18.66 +/- 1.34 0.006% * 0.0384% (0.11 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 22.35 +/- 1.01 0.002% * 0.1036% (0.31 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 17.47 +/- 0.85 0.007% * 0.0266% (0.08 0.02 0.02) = 0.000% HA VAL 70 - HB2 ASP- 76 20.90 +/- 0.36 0.003% * 0.0434% (0.13 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASP- 76 21.73 +/- 0.61 0.002% * 0.0501% (0.15 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 26.50 +/- 1.09 0.001% * 0.1548% (0.46 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 22.61 +/- 1.36 0.002% * 0.0480% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HB2 ASP- 76 23.69 +/- 0.66 0.001% * 0.0434% (0.13 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.30 +/- 1.23 0.001% * 0.0518% (0.15 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 25.08 +/- 0.68 0.001% * 0.0533% (0.16 0.02 0.02) = 0.000% T HA GLN 32 - HB2 ASP- 76 20.52 +/- 0.70 0.003% * 0.0139% (0.04 0.02 0.02) = 0.000% HB2 SER 37 - HB2 ASP- 76 24.25 +/- 0.69 0.001% * 0.0111% (0.03 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 300 (1.86, 2.92, 42.01 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 5.64, residual support = 158.4: * T QB LYS+ 33 - QE LYS+ 33 2.43 +/- 0.67 99.026% * 94.9641% (1.00 5.64 158.44) = 99.999% kept HB3 GLN 30 - QE LYS+ 33 6.45 +/- 1.31 0.479% * 0.0839% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 33 10.21 +/- 1.30 0.124% * 0.1384% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 65 9.86 +/- 1.64 0.065% * 0.1597% (0.47 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 76 8.11 +/- 0.26 0.185% * 0.0485% (0.14 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 14.24 +/- 1.77 0.011% * 0.3107% (0.92 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 76 11.32 +/- 1.67 0.030% * 0.0498% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 14.62 +/- 1.15 0.007% * 0.1670% (0.50 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 14.00 +/- 0.88 0.009% * 0.0980% (0.29 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 17.08 +/- 0.64 0.002% * 0.3184% (0.95 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 17.67 +/- 0.70 0.002% * 0.3184% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 17.64 +/- 0.77 0.002% * 0.3299% (0.98 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 65 13.11 +/- 0.99 0.011% * 0.0431% (0.13 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 16.45 +/- 0.50 0.003% * 0.1696% (0.50 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 16.84 +/- 1.32 0.002% * 0.1730% (0.51 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 17.57 +/- 0.49 0.002% * 0.1637% (0.49 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 19.46 +/- 1.26 0.001% * 0.3249% (0.97 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 76 15.81 +/- 0.91 0.003% * 0.0485% (0.14 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 ASP- 76 16.32 +/- 0.50 0.003% * 0.0475% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 76 15.17 +/- 0.72 0.005% * 0.0284% (0.08 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 76 13.79 +/- 0.76 0.008% * 0.0125% (0.04 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 23.40 +/- 1.61 0.000% * 0.3336% (0.99 0.02 0.02) = 0.000% T QB LYS+ 33 - HB2 ASP- 76 17.62 +/- 0.59 0.002% * 0.0502% (0.15 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 65 17.47 +/- 1.34 0.002% * 0.0431% (0.13 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 22.25 +/- 0.53 0.000% * 0.1637% (0.49 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 65 18.58 +/- 0.91 0.001% * 0.0431% (0.13 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 22.73 +/- 0.83 0.000% * 0.1670% (0.50 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ASP- 76 13.55 +/- 0.89 0.008% * 0.0077% (0.02 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 23.17 +/- 1.16 0.000% * 0.1906% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.43 +/- 0.73 0.004% * 0.0125% (0.04 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 24.00 +/- 0.93 0.000% * 0.1715% (0.51 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 26.37 +/- 1.49 0.000% * 0.3249% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 21.16 +/- 1.11 0.001% * 0.0711% (0.21 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 ASP- 76 20.43 +/- 0.53 0.001% * 0.0492% (0.15 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 33 22.53 +/- 1.67 0.000% * 0.0839% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HB2 ASP- 76 21.08 +/- 0.41 0.001% * 0.0475% (0.14 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 65 20.72 +/- 0.77 0.001% * 0.0267% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 33 27.04 +/- 1.06 0.000% * 0.0839% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 76 25.32 +/- 0.51 0.000% * 0.0463% (0.14 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 33 25.05 +/- 1.08 0.000% * 0.0519% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 76 27.03 +/- 0.51 0.000% * 0.0206% (0.06 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 27.24 +/- 0.73 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% Distance limit 4.85 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.38, 2.92, 42.01 ppm): 45 chemical-shift based assignments, quality = 0.853, support = 5.0, residual support = 158.9: * O T HG3 LYS+ 33 - QE LYS+ 33 2.85 +/- 0.59 48.510% * 68.3124% (1.00 5.31 158.44) = 70.093% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.83 +/- 0.61 50.272% * 28.1247% (0.51 4.29 159.93) = 29.906% kept HB3 LEU 73 - QE LYS+ 33 9.89 +/- 1.35 0.061% * 0.2485% (0.97 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 33 10.68 +/- 2.10 0.055% * 0.2062% (0.80 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 33 11.75 +/- 1.10 0.013% * 0.2552% (0.99 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 6.91 +/- 0.99 0.474% * 0.0059% (0.02 0.02 1.00) = 0.000% HB3 LYS+ 74 - HB2 ASP- 76 7.10 +/- 0.61 0.232% * 0.0107% (0.04 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 76 6.76 +/- 0.34 0.279% * 0.0086% (0.03 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 33 11.05 +/- 0.51 0.015% * 0.1355% (0.53 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 65 11.89 +/- 0.67 0.011% * 0.1312% (0.51 0.02 0.02) = 0.000% HB3 LEU 73 - HB2 ASP- 76 10.20 +/- 0.59 0.024% * 0.0371% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 33 13.57 +/- 1.58 0.008% * 0.0716% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 16.52 +/- 1.89 0.002% * 0.2552% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 14.49 +/- 1.21 0.003% * 0.1278% (0.50 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 15.29 +/- 1.67 0.002% * 0.1060% (0.41 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 33 13.03 +/- 1.25 0.006% * 0.0397% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 17.47 +/- 1.37 0.001% * 0.2436% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 65 13.06 +/- 1.27 0.005% * 0.0368% (0.14 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 18.88 +/- 1.04 0.001% * 0.2062% (0.80 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 33 16.00 +/- 0.99 0.002% * 0.0573% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 17.66 +/- 1.24 0.001% * 0.1187% (0.46 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 18.45 +/- 1.59 0.001% * 0.1324% (0.51 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 33 15.90 +/- 1.45 0.002% * 0.0397% (0.15 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 17.38 +/- 0.62 0.001% * 0.0697% (0.27 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 65 15.06 +/- 0.77 0.002% * 0.0330% (0.13 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 76 12.48 +/- 0.85 0.007% * 0.0096% (0.04 0.02 0.02) = 0.000% HB VAL 42 - HB2 ASP- 76 16.22 +/- 0.45 0.002% * 0.0381% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 19.84 +/- 0.92 0.000% * 0.1060% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 65 18.18 +/- 0.74 0.001% * 0.0330% (0.13 0.02 0.02) = 0.000% QB LEU 98 - HB2 ASP- 76 16.88 +/- 0.40 0.001% * 0.0202% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 ASP- 76 19.32 +/- 1.14 0.001% * 0.0381% (0.15 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 33 21.52 +/- 1.05 0.000% * 0.0642% (0.25 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 65 18.23 +/- 0.69 0.001% * 0.0295% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 33 21.23 +/- 1.01 0.000% * 0.0642% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 ASP- 76 19.84 +/- 1.40 0.000% * 0.0308% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 28.29 +/- 1.10 0.000% * 0.2310% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 25.19 +/- 0.94 0.000% * 0.1252% (0.49 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 ASP- 76 20.70 +/- 1.24 0.000% * 0.0384% (0.15 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 65 18.62 +/- 1.07 0.001% * 0.0204% (0.08 0.02 0.02) = 0.000% QB ALA 12 - HB2 ASP- 76 22.14 +/- 1.71 0.000% * 0.0308% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 76 22.66 +/- 0.75 0.000% * 0.0344% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 65 21.24 +/- 1.29 0.000% * 0.0204% (0.08 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 76 17.77 +/- 1.20 0.001% * 0.0059% (0.02 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 ASP- 76 25.89 +/- 0.74 0.000% * 0.0363% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 ASP- 76 25.19 +/- 0.78 0.000% * 0.0096% (0.04 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.63, 2.92, 42.01 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 158.4: * O T QD LYS+ 33 - QE LYS+ 33 2.12 +/- 0.02 99.924% * 97.0662% (1.00 4.32 158.44) = 100.000% kept QB ALA 57 - QE LYS+ 65 8.44 +/- 0.83 0.031% * 0.2003% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 ASP- 76 8.24 +/- 0.64 0.033% * 0.0379% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.46 +/- 1.18 0.005% * 0.1307% (0.29 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 14.43 +/- 0.96 0.001% * 0.2309% (0.51 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.31 +/- 1.49 0.001% * 0.2543% (0.57 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 15.98 +/- 1.95 0.001% * 0.2309% (0.51 0.02 0.02) = 0.000% QB ALA 57 - HB2 ASP- 76 12.42 +/- 0.65 0.003% * 0.0581% (0.13 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.70 +/- 1.08 0.000% * 0.3896% (0.87 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 65 15.13 +/- 1.67 0.001% * 0.0457% (0.10 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 22.86 +/- 1.67 0.000% * 0.4492% (1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 22.12 +/- 0.89 0.000% * 0.2071% (0.46 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 ASP- 76 18.55 +/- 0.83 0.000% * 0.0670% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.76 +/- 0.81 0.000% * 0.4028% (0.90 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 ASP- 76 16.93 +/- 0.92 0.000% * 0.0133% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 ASP- 76 22.68 +/- 0.57 0.000% * 0.0601% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 33 27.34 +/- 1.28 0.000% * 0.0889% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 ASP- 76 29.13 +/- 0.78 0.000% * 0.0670% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 304 (2.92, 2.92, 42.01 ppm): 3 diagonal assignments: * QE LYS+ 33 - QE LYS+ 33 (1.00) kept QE LYS+ 65 - QE LYS+ 65 (0.46) kept HB2 ASP- 76 - HB2 ASP- 76 (0.03) kept Peak 305 (4.13, 4.13, 54.46 ppm): 2 diagonal assignments: * HA ALA 34 - HA ALA 34 (0.80) kept HA ALA 124 - HA ALA 124 (0.12) kept Peak 306 (1.28, 4.13, 54.46 ppm): 14 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 26.1: * O T QB ALA 34 - HA ALA 34 2.13 +/- 0.02 98.034% * 95.6714% (0.80 1.93 26.10) = 99.993% kept QG2 THR 39 - HA ALA 34 4.21 +/- 0.33 1.884% * 0.3069% (0.25 0.02 8.58) = 0.006% HG3 LYS+ 38 - HA ALA 34 7.07 +/- 0.40 0.078% * 0.5807% (0.47 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 34 16.40 +/- 0.30 0.000% * 1.0940% (0.89 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 18.18 +/- 0.47 0.000% * 0.8015% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 124 13.41 +/- 1.10 0.002% * 0.0704% (0.06 0.02 0.02) = 0.000% T QB ALA 34 - HA ALA 124 16.65 +/- 1.00 0.000% * 0.2272% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 34 18.43 +/- 0.32 0.000% * 0.2457% (0.20 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 17.86 +/- 0.55 0.000% * 0.1840% (0.15 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 34 22.40 +/- 0.73 0.000% * 0.3069% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 20.49 +/- 1.43 0.000% * 0.1333% (0.11 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 29.44 +/- 0.70 0.000% * 0.2511% (0.20 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 124 23.57 +/- 0.39 0.000% * 0.0564% (0.05 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 124 25.33 +/- 1.27 0.000% * 0.0704% (0.06 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 307 (4.13, 1.28, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 26.1: * O T HA ALA 34 - QB ALA 34 2.13 +/- 0.02 99.638% * 94.3172% (0.80 1.93 26.10) = 99.997% kept HA1 GLY 101 - QB ALA 34 7.16 +/- 1.56 0.159% * 0.7901% (0.65 0.02 0.02) = 0.001% HA ASN 28 - QB ALA 34 6.89 +/- 0.14 0.089% * 1.0785% (0.89 0.02 0.02) = 0.001% HA GLU- 36 - QB ALA 34 6.72 +/- 0.06 0.102% * 0.1679% (0.14 0.02 0.02) = 0.000% HA THR 26 - QB ALA 34 9.83 +/- 0.20 0.011% * 0.2713% (0.22 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 16.55 +/- 0.33 0.000% * 1.0666% (0.88 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 34 16.65 +/- 1.00 0.000% * 0.6600% (0.54 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 19.15 +/- 0.28 0.000% * 0.6160% (0.51 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 34 16.67 +/- 0.50 0.000% * 0.2423% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 21.38 +/- 0.46 0.000% * 0.7901% (0.65 0.02 0.02) = 0.000% Distance limit 2.91 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 2.74 +/- 0.06 99.460% * 97.7384% (1.00 4.01 54.06) = 99.999% kept QE LYS+ 33 - HA ASN 35 8.22 +/- 0.66 0.163% * 0.1662% (0.34 0.02 0.64) = 0.000% T HB2 ASN 35 - HA LEU 40 9.46 +/- 0.41 0.061% * 0.1827% (0.37 0.02 0.02) = 0.000% QE LYS+ 33 - HA GLU- 15 9.02 +/- 1.99 0.178% * 0.0308% (0.06 0.02 0.02) = 0.000% T HB2 ASN 28 - HA ASN 35 11.31 +/- 0.47 0.021% * 0.2184% (0.45 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 15 10.97 +/- 1.98 0.048% * 0.0548% (0.11 0.02 0.02) = 0.000% QE LYS+ 33 - HA LEU 40 10.44 +/- 0.84 0.037% * 0.0623% (0.13 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 35 16.85 +/- 0.73 0.002% * 0.4069% (0.84 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LEU 40 15.47 +/- 0.48 0.003% * 0.0819% (0.17 0.02 0.02) = 0.000% QE LYS+ 65 - HA LEU 40 16.54 +/- 0.78 0.002% * 0.1108% (0.23 0.02 0.02) = 0.000% QE LYS+ 106 - HA LEU 40 13.01 +/- 0.87 0.010% * 0.0247% (0.05 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LEU 40 17.81 +/- 0.48 0.001% * 0.1526% (0.31 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 15 17.09 +/- 1.27 0.002% * 0.0903% (0.19 0.02 0.02) = 0.000% QE LYS+ 106 - HA ASN 35 16.22 +/- 1.27 0.003% * 0.0659% (0.14 0.02 0.02) = 0.000% HB3 PHE 60 - HA LEU 40 15.43 +/- 0.48 0.003% * 0.0455% (0.09 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 21.61 +/- 1.02 0.000% * 0.2955% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HA ASN 35 20.91 +/- 0.54 0.001% * 0.1215% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HA GLU- 15 16.18 +/- 0.63 0.002% * 0.0225% (0.05 0.02 0.02) = 0.000% T HB2 ASN 28 - HA GLU- 15 18.32 +/- 1.16 0.001% * 0.0405% (0.08 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 15 24.42 +/- 1.10 0.000% * 0.0754% (0.15 0.02 0.02) = 0.000% QE LYS+ 106 - HA GLU- 15 22.89 +/- 1.18 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 312 (2.95, 2.95, 38.12 ppm): 2 diagonal assignments: * HB2 ASN 35 - HB2 ASN 35 (1.00) kept HB2 ASN 28 - HB2 ASN 28 (0.14) kept Peak 313 (4.10, 4.10, 58.69 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (1.00) kept Peak 314 (2.15, 4.10, 58.69 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.86, residual support = 82.9: * O T QB GLU- 36 - HA GLU- 36 2.31 +/- 0.18 99.977% * 98.6976% (1.00 4.86 82.85) = 100.000% kept HG3 GLU- 100 - HA GLU- 36 10.10 +/- 0.76 0.017% * 0.0711% (0.18 0.02 0.02) = 0.000% T HB3 GLU- 29 - HA GLU- 36 13.17 +/- 0.62 0.003% * 0.3522% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 13.94 +/- 0.47 0.002% * 0.1976% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 24.78 +/- 0.62 0.000% * 0.4025% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 29.43 +/- 0.79 0.000% * 0.2789% (0.69 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 316 (2.46, 4.10, 58.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.9: * O T HG2 GLU- 36 - HA GLU- 36 3.16 +/- 0.85 99.991% * 99.0288% (1.00 3.31 82.85) = 100.000% kept HG3 MET 96 - HA GLU- 36 17.74 +/- 0.97 0.007% * 0.5519% (0.92 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 36 21.20 +/- 1.16 0.002% * 0.1047% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 26.47 +/- 0.67 0.001% * 0.3146% (0.53 0.02 0.02) = 0.000% Distance limit 4.24 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 3.46 +/- 0.08 99.979% * 97.3968% (1.00 3.31 82.85) = 100.000% kept T QB MET 11 - HA GLU- 36 19.09 +/- 3.61 0.015% * 0.2207% (0.38 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 18.06 +/- 0.48 0.005% * 0.2636% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 25.90 +/- 0.93 0.001% * 0.5675% (0.97 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 36 27.22 +/- 0.53 0.000% * 0.5829% (0.99 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 32.59 +/- 0.97 0.000% * 0.5881% (1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 33.84 +/- 0.68 0.000% * 0.3804% (0.65 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.10, 2.46, 36.40 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.9: * O T HA GLU- 36 - HG2 GLU- 36 3.16 +/- 0.85 99.996% * 98.5858% (1.00 3.31 82.85) = 100.000% kept HA LYS+ 81 - HG2 GLU- 36 25.54 +/- 0.96 0.001% * 0.5835% (0.98 0.02 0.02) = 0.000% HA ALA 124 - HG2 GLU- 36 25.06 +/- 1.84 0.001% * 0.3851% (0.65 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 GLU- 36 22.72 +/- 1.74 0.002% * 0.1325% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 32.91 +/- 1.62 0.000% * 0.3132% (0.53 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 329 (2.15, 2.46, 36.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.28, residual support = 82.9: * O T QB GLU- 36 - HG2 GLU- 36 2.46 +/- 0.08 99.975% * 98.5221% (1.00 4.28 82.85) = 100.000% kept T HB3 GLU- 29 - HG2 GLU- 36 11.58 +/- 1.34 0.011% * 0.3997% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 12.60 +/- 0.80 0.006% * 0.2243% (0.49 0.02 0.02) = 0.000% HG3 GLU- 100 - HG2 GLU- 36 11.89 +/- 0.77 0.009% * 0.0807% (0.18 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 23.71 +/- 1.25 0.000% * 0.4567% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 29.21 +/- 1.15 0.000% * 0.3165% (0.69 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 331 (2.46, 2.46, 36.40 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (1.00) kept Peak 332 (2.31, 2.46, 36.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 82.9: * O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 99.999% * 97.1334% (1.00 3.00 82.85) = 100.000% kept T QB MET 11 - HG2 GLU- 36 17.20 +/- 3.67 0.000% * 0.2430% (0.38 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 16.87 +/- 0.57 0.000% * 0.2903% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 GLU- 36 24.79 +/- 1.38 0.000% * 0.6249% (0.97 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 27.73 +/- 0.66 0.000% * 0.6418% (0.99 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 32.32 +/- 1.69 0.000% * 0.6476% (1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 33.40 +/- 1.58 0.000% * 0.4189% (0.65 0.02 0.02) = 0.000% Distance limit 2.41 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 3.46 +/- 0.08 99.979% * 98.3396% (1.00 3.31 82.85) = 100.000% kept T HA GLU- 36 - QB MET 11 19.09 +/- 3.61 0.015% * 0.0740% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 26.49 +/- 0.69 0.001% * 0.5820% (0.98 0.02 0.02) = 0.000% HA ALA 124 - HG3 GLU- 36 25.54 +/- 2.16 0.001% * 0.3841% (0.65 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 GLU- 36 23.25 +/- 1.59 0.001% * 0.1322% (0.22 0.02 0.02) = 0.000% HA LYS+ 66 - QB MET 11 20.89 +/- 2.13 0.003% * 0.0165% (0.03 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 33.77 +/- 0.96 0.000% * 0.3124% (0.53 0.02 0.02) = 0.000% HA ALA 124 - QB MET 11 27.79 +/- 2.47 0.000% * 0.0479% (0.08 0.02 0.02) = 0.000% HA LYS+ 81 - QB MET 11 30.74 +/- 2.79 0.000% * 0.0725% (0.12 0.02 0.02) = 0.000% HA ARG+ 54 - QB MET 11 30.39 +/- 1.84 0.000% * 0.0389% (0.07 0.02 0.02) = 0.000% Distance limit 3.90 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 2.32 +/- 0.10 99.978% * 98.2847% (1.00 4.28 82.85) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 12.15 +/- 0.83 0.005% * 0.3987% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 13.16 +/- 0.87 0.003% * 0.2237% (0.49 0.02 0.02) = 0.000% HG3 GLU- 100 - HG3 GLU- 36 12.53 +/- 1.02 0.005% * 0.0805% (0.18 0.02 0.02) = 0.000% QB GLU- 36 - QB MET 11 15.70 +/- 3.28 0.006% * 0.0573% (0.12 0.02 0.02) = 0.000% HB3 GLU- 29 - QB MET 11 18.25 +/- 3.24 0.002% * 0.0497% (0.11 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 24.57 +/- 0.63 0.000% * 0.4556% (0.99 0.02 0.02) = 0.000% HG3 GLU- 29 - QB MET 11 20.20 +/- 3.36 0.001% * 0.0279% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 30.20 +/- 0.91 0.000% * 0.3158% (0.69 0.02 0.02) = 0.000% T HB3 GLU- 79 - QB MET 11 26.37 +/- 2.52 0.000% * 0.0568% (0.12 0.02 0.02) = 0.000% HG3 GLU- 100 - QB MET 11 23.95 +/- 3.49 0.000% * 0.0100% (0.02 0.02 0.02) = 0.000% T HB2 GLN 90 - QB MET 11 34.11 +/- 2.98 0.000% * 0.0393% (0.09 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.46, 2.31, 36.40 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 82.9: * O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 100.000% * 98.7158% (1.00 3.00 82.85) = 100.000% kept HG3 MET 96 - HG3 GLU- 36 19.21 +/- 0.92 0.000% * 0.6075% (0.92 0.02 0.02) = 0.000% T HG2 GLU- 36 - QB MET 11 17.20 +/- 3.67 0.000% * 0.0820% (0.12 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 26.80 +/- 1.35 0.000% * 0.3462% (0.53 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 36 22.40 +/- 1.22 0.000% * 0.1153% (0.18 0.02 0.02) = 0.000% HG3 MET 96 - QB MET 11 26.97 +/- 3.00 0.000% * 0.0757% (0.12 0.02 0.02) = 0.000% HB3 ASP- 62 - QB MET 11 25.10 +/- 1.98 0.000% * 0.0431% (0.07 0.02 0.02) = 0.000% HB3 ASP- 86 - QB MET 11 30.92 +/- 3.11 0.000% * 0.0144% (0.02 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.31, 2.31, 36.40 ppm): 2 diagonal assignments: * HG3 GLU- 36 - HG3 GLU- 36 (1.00) kept QB MET 11 - QB MET 11 (0.05) kept Peak 338 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA SER 37 - HA SER 37 (1.00) kept HA THR 46 - HA THR 46 (0.98) kept HA SER 13 - HA SER 13 (0.30) kept Peak 339 (4.03, 4.42, 58.68 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 25.4: * O T HB2 SER 37 - HA SER 37 2.54 +/- 0.06 99.223% * 94.5539% (1.00 2.31 25.43) = 99.998% kept HA LYS+ 33 - HA SER 37 5.85 +/- 0.17 0.681% * 0.1822% (0.22 0.02 0.02) = 0.001% HA VAL 70 - HA SER 37 9.76 +/- 0.51 0.033% * 0.3983% (0.49 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 10.22 +/- 0.90 0.027% * 0.3653% (0.45 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 15.21 +/- 2.95 0.012% * 0.4373% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 13 15.68 +/- 3.08 0.014% * 0.0974% (0.12 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 15.92 +/- 1.30 0.002% * 0.6836% (0.84 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 15.79 +/- 2.31 0.004% * 0.2129% (0.26 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 16.13 +/- 0.40 0.002% * 0.3947% (0.48 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 19.74 +/- 0.53 0.000% * 0.6773% (0.83 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 19.25 +/- 0.23 0.001% * 0.3947% (0.48 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 24.79 +/- 0.54 0.000% * 0.8109% (0.99 0.02 0.02) = 0.000% HA LYS+ 33 - HA THR 46 23.94 +/- 0.35 0.000% * 0.1805% (0.22 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 27.92 +/- 0.54 0.000% * 0.3983% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 30.81 +/- 1.35 0.000% * 0.2129% (0.26 0.02 0.02) = 0.000% Distance limit 4.82 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 = 0.564, support = 2.1, residual support = 15.5: O T QB SER 13 - HA SER 13 2.45 +/- 0.14 77.861% * 23.9149% (0.35 1.93 7.45) = 55.470% kept * O T HB3 SER 37 - HA SER 37 3.05 +/- 0.01 21.635% * 69.0799% (0.84 2.31 25.43) = 44.523% kept HB THR 39 - HA SER 37 5.87 +/- 0.25 0.450% * 0.4917% (0.69 0.02 2.92) = 0.007% HA ILE 89 - HA THR 46 9.45 +/- 0.66 0.026% * 0.5924% (0.83 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 15.43 +/- 3.40 0.012% * 0.4631% (0.65 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 15.66 +/- 3.01 0.007% * 0.3195% (0.45 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.16 +/- 0.30 0.002% * 0.7077% (0.99 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 15.92 +/- 2.78 0.005% * 0.2627% (0.37 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 16.85 +/- 0.63 0.001% * 0.2419% (0.34 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.21 +/- 0.41 0.000% * 0.4872% (0.68 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 24.40 +/- 0.34 0.000% * 0.7142% (1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.71 +/- 0.39 0.000% * 0.5924% (0.83 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 23.35 +/- 1.13 0.000% * 0.4588% (0.64 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 26.51 +/- 0.41 0.000% * 0.5979% (0.84 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 25.33 +/- 0.99 0.000% * 0.2442% (0.34 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 29.29 +/- 1.54 0.000% * 0.3816% (0.53 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 31.04 +/- 1.78 0.000% * 0.3195% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 29.64 +/- 2.27 0.000% * 0.1305% (0.18 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 341 (4.42, 4.03, 64.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 25.4: * O T HA SER 37 - HB2 SER 37 2.54 +/- 0.06 99.897% * 96.1460% (1.00 2.31 25.43) = 100.000% kept HA LEU 40 - HB2 SER 37 8.58 +/- 0.50 0.073% * 0.3123% (0.38 0.02 0.02) = 0.000% T HA SER 13 - HB2 SER 37 15.21 +/- 2.95 0.012% * 0.4711% (0.57 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 12.48 +/- 1.46 0.011% * 0.4711% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HB2 SER 37 13.46 +/- 0.46 0.005% * 0.5047% (0.61 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 15.68 +/- 0.96 0.002% * 0.8321% (1.00 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 24.79 +/- 0.54 0.000% * 0.8248% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 24.84 +/- 0.87 0.000% * 0.4378% (0.53 0.02 0.02) = 0.000% Distance limit 3.30 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 = 25.4: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 99.054% * 95.9695% (0.84 2.00 25.43) = 99.992% kept HB THR 39 - HB2 SER 37 4.05 +/- 0.55 0.934% * 0.7892% (0.69 0.02 2.92) = 0.008% T QB SER 13 - HB2 SER 37 13.87 +/- 3.38 0.012% * 0.7433% (0.65 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 22.91 +/- 0.57 0.000% * 1.1464% (1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 25.28 +/- 0.44 0.000% * 0.9597% (0.84 0.02 0.02) = 0.000% HB3 SER 82 - HB2 SER 37 24.57 +/- 1.00 0.000% * 0.3919% (0.34 0.02 0.02) = 0.000% Distance limit 2.58 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 = 0.567, support = 2.1, residual support = 15.3: O T HA SER 13 - QB SER 13 2.45 +/- 0.14 77.981% * 25.2368% (0.36 1.93 7.45) = 56.597% kept * O T HA SER 37 - HB3 SER 37 3.05 +/- 0.01 21.671% * 69.6357% (0.84 2.31 25.43) = 43.400% kept HA GLU- 15 - QB SER 13 6.96 +/- 0.86 0.221% * 0.2611% (0.36 0.02 0.02) = 0.002% HA LEU 40 - HB3 SER 37 7.76 +/- 0.19 0.081% * 0.2262% (0.31 0.02 0.02) = 0.001% T HA SER 37 - QB SER 13 15.43 +/- 3.40 0.012% * 0.4612% (0.64 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 11.06 +/- 0.83 0.011% * 0.4612% (0.64 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 15.66 +/- 3.01 0.007% * 0.3412% (0.47 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 12.51 +/- 1.39 0.006% * 0.3412% (0.47 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 12.38 +/- 0.28 0.005% * 0.3656% (0.51 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.48 +/- 0.77 0.001% * 0.6027% (0.84 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 18.32 +/- 3.00 0.002% * 0.1731% (0.24 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 19.13 +/- 2.42 0.001% * 0.2797% (0.39 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.71 +/- 0.39 0.000% * 0.5974% (0.83 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 23.35 +/- 1.13 0.000% * 0.4571% (0.63 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 21.50 +/- 1.19 0.000% * 0.2427% (0.34 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 24.36 +/- 0.59 0.000% * 0.3171% (0.44 0.02 0.02) = 0.000% Distance limit 3.03 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 = 25.4: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.654% * 95.8303% (0.84 2.00 25.43) = 99.999% kept HA LYS+ 33 - HB3 SER 37 4.62 +/- 0.16 0.303% * 0.2134% (0.19 0.02 0.02) = 0.001% T HB2 SER 37 - QB SER 13 13.87 +/- 3.38 0.012% * 0.7333% (0.64 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 37 7.49 +/- 0.41 0.017% * 0.4665% (0.41 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 9.32 +/- 0.89 0.005% * 0.6125% (0.53 0.02 0.02) = 0.000% T HA VAL 70 - QB SER 13 14.29 +/- 2.74 0.004% * 0.3569% (0.31 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 13 14.33 +/- 3.47 0.003% * 0.1633% (0.14 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 13.80 +/- 1.17 0.000% * 0.8004% (0.70 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 25.71 +/- 0.57 0.000% * 0.4665% (0.41 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 27.50 +/- 1.54 0.000% * 0.3569% (0.31 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.88, 3.88, 64.19 ppm): 2 diagonal assignments: * HB3 SER 37 - HB3 SER 37 (0.70) kept QB SER 13 - QB SER 13 (0.41) kept Peak 347 (3.78, 3.78, 58.04 ppm): 2 diagonal assignments: * HA LYS+ 38 - HA LYS+ 38 (1.00) kept HA GLU- 100 - HA GLU- 100 (0.01) kept Peak 348 (2.18, 3.78, 58.04 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.2: * O T HB2 LYS+ 38 - HA LYS+ 38 2.63 +/- 0.29 93.156% * 99.0884% (1.00 5.62 209.19) = 99.998% kept T HB2 LYS+ 38 - HA GLU- 100 5.18 +/- 1.48 6.807% * 0.0213% (0.06 0.02 0.02) = 0.002% HB VAL 70 - HA LYS+ 38 11.51 +/- 0.70 0.016% * 0.0698% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HA LYS+ 38 16.06 +/- 0.43 0.002% * 0.2560% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 38 15.07 +/- 0.41 0.003% * 0.1202% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.50 +/- 1.08 0.001% * 0.0879% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.15 +/- 0.56 0.001% * 0.1202% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 12.95 +/- 0.56 0.008% * 0.0042% (0.01 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 100 16.83 +/- 0.74 0.002% * 0.0155% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 27.36 +/- 0.76 0.000% * 0.1855% (0.53 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 100 16.29 +/- 0.59 0.002% * 0.0073% (0.02 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 19.49 +/- 0.91 0.001% * 0.0053% (0.02 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 20.54 +/- 0.68 0.001% * 0.0073% (0.02 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 100 25.70 +/- 0.62 0.000% * 0.0112% (0.03 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 349 (1.88, 3.78, 58.04 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.2: * O T HB3 LYS+ 38 - HA LYS+ 38 2.84 +/- 0.26 95.394% * 97.5781% (1.00 5.62 209.19) = 99.999% kept T HB3 LYS+ 38 - HA GLU- 100 5.66 +/- 1.72 4.274% * 0.0210% (0.06 0.02 0.02) = 0.001% QB LYS+ 33 - HA LYS+ 38 8.28 +/- 0.36 0.179% * 0.1427% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 12.33 +/- 0.72 0.017% * 0.3284% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 15.47 +/- 0.56 0.004% * 0.2105% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 38 13.86 +/- 0.85 0.008% * 0.0866% (0.25 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 38 15.11 +/- 0.43 0.005% * 0.1071% (0.31 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 38 15.56 +/- 1.52 0.005% * 0.0773% (0.22 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLU- 100 10.51 +/- 0.51 0.043% * 0.0086% (0.02 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 100 13.43 +/- 0.82 0.011% * 0.0198% (0.06 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 100 10.75 +/- 0.27 0.037% * 0.0052% (0.02 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 100 13.37 +/- 0.36 0.010% * 0.0127% (0.04 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 100 13.52 +/- 0.21 0.009% * 0.0065% (0.02 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 26.23 +/- 0.60 0.000% * 0.3350% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 24.02 +/- 0.70 0.000% * 0.1965% (0.57 0.02 0.02) = 0.000% T HB3 PRO 58 - HA LYS+ 38 26.44 +/- 0.38 0.000% * 0.2246% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 28.02 +/- 0.55 0.000% * 0.2899% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 26.70 +/- 1.22 0.000% * 0.1690% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 100 17.72 +/- 1.72 0.002% * 0.0047% (0.01 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 38 32.06 +/- 0.69 0.000% * 0.0965% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 100 22.93 +/- 0.59 0.000% * 0.0119% (0.03 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 100 25.55 +/- 0.45 0.000% * 0.0202% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 100 26.49 +/- 0.64 0.000% * 0.0175% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 100 24.96 +/- 0.80 0.000% * 0.0102% (0.03 0.02 0.02) = 0.000% T HB3 PRO 58 - HA GLU- 100 26.64 +/- 0.32 0.000% * 0.0136% (0.04 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 100 31.97 +/- 0.50 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 3.12 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 = 209.2: * O T HG2 LYS+ 38 - HA LYS+ 38 2.55 +/- 0.24 91.820% * 98.2457% (1.00 6.63 209.19) = 99.993% kept T HG2 LYS+ 99 - HA LYS+ 38 5.24 +/- 0.50 1.922% * 0.2906% (0.98 0.02 0.02) = 0.006% T HG2 LYS+ 38 - HA GLU- 100 5.22 +/- 1.24 3.229% * 0.0179% (0.06 0.02 0.02) = 0.001% T HG2 LYS+ 99 - HA GLU- 100 4.75 +/- 0.37 2.654% * 0.0176% (0.06 0.02 40.09) = 0.001% HB2 LEU 31 - HA LYS+ 38 10.17 +/- 0.40 0.027% * 0.2153% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 38 10.44 +/- 1.46 0.063% * 0.0457% (0.15 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 100 8.55 +/- 1.20 0.247% * 0.0028% (0.01 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLU- 100 10.18 +/- 0.65 0.028% * 0.0130% (0.04 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 18.80 +/- 0.61 0.001% * 0.2476% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 18.16 +/- 0.56 0.001% * 0.1329% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 38 16.42 +/- 1.28 0.002% * 0.0660% (0.22 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 38 18.72 +/- 0.45 0.001% * 0.1011% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 21.35 +/- 0.63 0.000% * 0.1678% (0.57 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 20.63 +/- 0.27 0.000% * 0.1329% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HA GLU- 100 16.67 +/- 0.58 0.001% * 0.0150% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 27.76 +/- 0.57 0.000% * 0.2374% (0.80 0.02 0.02) = 0.000% HB2 LEU 63 - HA GLU- 100 18.46 +/- 0.55 0.001% * 0.0080% (0.03 0.02 0.02) = 0.000% QB ALA 124 - HA GLU- 100 16.75 +/- 1.08 0.001% * 0.0040% (0.01 0.02 0.02) = 0.000% HB3 ASP- 44 - HA GLU- 100 18.52 +/- 0.52 0.001% * 0.0061% (0.02 0.02 0.02) = 0.000% QG2 THR 77 - HA GLU- 100 19.79 +/- 0.56 0.000% * 0.0080% (0.03 0.02 0.02) = 0.000% HB3 LEU 80 - HA GLU- 100 20.77 +/- 0.60 0.000% * 0.0101% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA GLU- 100 25.85 +/- 0.61 0.000% * 0.0143% (0.05 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 351 (1.26, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.32, residual support = 209.1: * O T HG3 LYS+ 38 - HA LYS+ 38 3.23 +/- 0.46 70.986% * 98.1453% (1.00 6.33 209.19) = 99.951% kept QB ALA 34 - HA LYS+ 38 4.71 +/- 0.29 8.748% * 0.2485% (0.80 0.02 0.02) = 0.031% QG2 THR 39 - HA LYS+ 38 5.81 +/- 0.09 2.553% * 0.2783% (0.90 0.02 15.19) = 0.010% T HG3 LYS+ 99 - HA LYS+ 38 5.96 +/- 0.62 2.494% * 0.1165% (0.38 0.02 0.02) = 0.004% T HG3 LYS+ 38 - HA GLU- 100 5.77 +/- 1.81 6.245% * 0.0187% (0.06 0.02 0.02) = 0.002% T HG3 LYS+ 99 - HA GLU- 100 5.00 +/- 0.32 6.115% * 0.0070% (0.02 0.02 40.09) = 0.001% QB ALA 34 - HA GLU- 100 5.94 +/- 0.42 2.404% * 0.0150% (0.05 0.02 0.02) = 0.001% QG2 THR 39 - HA GLU- 100 8.11 +/- 0.63 0.368% * 0.0168% (0.05 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 38 11.30 +/- 0.53 0.050% * 0.0958% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 16.09 +/- 1.08 0.006% * 0.1757% (0.57 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 38 20.14 +/- 0.57 0.001% * 0.2935% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 19.62 +/- 0.23 0.002% * 0.1391% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 23.85 +/- 0.95 0.001% * 0.2783% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 38 21.00 +/- 0.66 0.001% * 0.1058% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 100 13.35 +/- 0.61 0.018% * 0.0058% (0.02 0.02 0.02) = 0.000% HG13 ILE 19 - HA GLU- 100 18.16 +/- 1.10 0.003% * 0.0106% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - HA GLU- 100 19.69 +/- 0.45 0.002% * 0.0177% (0.06 0.02 0.02) = 0.000% QB ALA 91 - HA GLU- 100 22.38 +/- 0.94 0.001% * 0.0168% (0.05 0.02 0.02) = 0.000% QG2 THR 23 - HA GLU- 100 20.00 +/- 0.54 0.002% * 0.0084% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA GLU- 100 21.37 +/- 0.73 0.001% * 0.0064% (0.02 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.08 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 209.2: * T QD LYS+ 38 - HA LYS+ 38 3.69 +/- 0.14 72.977% * 97.9436% (1.00 5.75 209.19) = 99.992% kept T QD LYS+ 38 - HA GLU- 100 5.17 +/- 1.54 25.780% * 0.0206% (0.06 0.02 0.02) = 0.007% QD LYS+ 102 - HA LYS+ 38 11.11 +/- 1.43 0.126% * 0.2730% (0.80 0.02 0.02) = 0.000% QD LYS+ 102 - HA GLU- 100 7.76 +/- 0.72 1.081% * 0.0165% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 18.14 +/- 0.91 0.005% * 0.3058% (0.90 0.02 0.02) = 0.000% T HB VAL 83 - HA LYS+ 38 19.96 +/- 0.84 0.003% * 0.3290% (0.97 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 20.28 +/- 0.69 0.003% * 0.3147% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 21.06 +/- 0.93 0.002% * 0.1930% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA LYS+ 38 20.95 +/- 0.69 0.002% * 0.1163% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA GLU- 100 16.98 +/- 0.89 0.008% * 0.0185% (0.05 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 27.19 +/- 0.45 0.000% * 0.2068% (0.61 0.02 0.02) = 0.000% T HB VAL 83 - HA GLU- 100 18.95 +/- 0.73 0.004% * 0.0199% (0.06 0.02 0.02) = 0.000% T QD LYS+ 65 - HA GLU- 100 21.78 +/- 0.53 0.002% * 0.0190% (0.06 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 38 27.48 +/- 0.59 0.000% * 0.0759% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 38 29.34 +/- 0.48 0.000% * 0.1052% (0.31 0.02 0.02) = 0.000% HB2 LEU 123 - HA GLU- 100 20.85 +/- 0.79 0.002% * 0.0117% (0.03 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA GLU- 100 21.37 +/- 0.85 0.002% * 0.0070% (0.02 0.02 0.02) = 0.000% HG3 PRO 93 - HA GLU- 100 26.35 +/- 0.36 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA GLU- 100 27.55 +/- 0.67 0.000% * 0.0064% (0.02 0.02 0.02) = 0.000% HB3 MET 92 - HA GLU- 100 26.08 +/- 0.42 0.001% * 0.0046% (0.01 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.05 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.2: * O T HA LYS+ 38 - HB2 LYS+ 38 2.63 +/- 0.29 93.191% * 99.5673% (1.00 5.62 209.19) = 99.994% kept T HA GLU- 100 - HB2 LYS+ 38 5.18 +/- 1.48 6.808% * 0.0789% (0.22 0.02 0.02) = 0.006% HA VAL 24 - HB2 LYS+ 38 21.31 +/- 0.51 0.000% * 0.2291% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HB2 LYS+ 38 22.52 +/- 0.80 0.000% * 0.0701% (0.20 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 LYS+ 38 28.83 +/- 0.51 0.000% * 0.0547% (0.15 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 354 (2.18, 2.18, 29.57 ppm): 1 diagonal assignment: * HB2 LYS+ 38 - HB2 LYS+ 38 (1.00) kept Peak 355 (1.88, 2.18, 29.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 209.2: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.995% * 97.4574% (1.00 5.00 209.19) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 9.89 +/- 0.51 0.003% * 0.1603% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 14.63 +/- 0.73 0.000% * 0.3688% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 16.79 +/- 0.74 0.000% * 0.2364% (0.61 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LYS+ 38 15.36 +/- 1.63 0.000% * 0.0868% (0.22 0.02 0.02) = 0.000% HB ILE 103 - HB2 LYS+ 38 15.26 +/- 1.07 0.000% * 0.0972% (0.25 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LYS+ 38 16.07 +/- 0.69 0.000% * 0.1203% (0.31 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 27.69 +/- 0.68 0.000% * 0.3762% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 26.19 +/- 0.68 0.000% * 0.2207% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 27.33 +/- 0.54 0.000% * 0.2522% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 29.88 +/- 0.76 0.000% * 0.3256% (0.84 0.02 0.02) = 0.000% T HB3 GLN 90 - HB2 LYS+ 38 28.90 +/- 1.21 0.000% * 0.1898% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LYS+ 38 33.61 +/- 0.73 0.000% * 0.1084% (0.28 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 356 (1.32, 2.18, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.2: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.73 +/- 0.17 98.174% * 98.0735% (1.00 5.62 209.19) = 99.994% kept T HG2 LYS+ 99 - HB2 LYS+ 38 5.69 +/- 0.78 1.794% * 0.3419% (0.98 0.02 0.02) = 0.006% HB2 LEU 31 - HB2 LYS+ 38 12.67 +/- 0.40 0.010% * 0.2533% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 38 12.33 +/- 1.30 0.016% * 0.0538% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 38 15.66 +/- 1.35 0.004% * 0.0777% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 20.45 +/- 0.80 0.001% * 0.2913% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 19.24 +/- 0.65 0.001% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 38 20.35 +/- 0.47 0.001% * 0.1190% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 22.41 +/- 0.40 0.000% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 23.77 +/- 0.58 0.000% * 0.1975% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 29.09 +/- 0.74 0.000% * 0.2793% (0.80 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 357 (1.26, 2.18, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 209.2: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.76 +/- 0.35 96.968% * 97.9765% (1.00 5.40 209.19) = 99.993% kept QG2 THR 39 - HB2 LYS+ 38 6.17 +/- 0.30 0.982% * 0.3252% (0.90 0.02 15.19) = 0.003% QB ALA 34 - HB2 LYS+ 38 6.62 +/- 0.29 0.667% * 0.2904% (0.80 0.02 0.02) = 0.002% T HG3 LYS+ 99 - HB2 LYS+ 38 6.12 +/- 0.79 1.368% * 0.1361% (0.38 0.02 0.02) = 0.002% HG LEU 71 - HB2 LYS+ 38 13.00 +/- 0.52 0.011% * 0.1119% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 38 17.76 +/- 1.05 0.002% * 0.2053% (0.57 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 38 21.41 +/- 0.62 0.001% * 0.3430% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 21.61 +/- 0.22 0.001% * 0.1626% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 25.53 +/- 0.87 0.000% * 0.3252% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 38 22.99 +/- 0.77 0.000% * 0.1237% (0.34 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 359 (3.78, 1.88, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.2: * O T HA LYS+ 38 - HB3 LYS+ 38 2.84 +/- 0.26 95.712% * 99.5673% (1.00 5.62 209.19) = 99.996% kept T HA GLU- 100 - HB3 LYS+ 38 5.66 +/- 1.72 4.287% * 0.0789% (0.22 0.02 0.02) = 0.004% HA VAL 24 - HB3 LYS+ 38 21.43 +/- 0.46 0.001% * 0.2291% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HB3 LYS+ 38 22.75 +/- 0.98 0.000% * 0.0701% (0.20 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 LYS+ 38 28.78 +/- 0.51 0.000% * 0.0547% (0.15 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.18, 1.88, 29.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 209.2: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 99.999% * 99.0563% (1.00 5.00 209.19) = 100.000% kept HB VAL 70 - HB3 LYS+ 38 12.11 +/- 0.93 0.001% * 0.0784% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 LYS+ 38 18.40 +/- 0.39 0.000% * 0.2877% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 LYS+ 38 17.28 +/- 0.45 0.000% * 0.1352% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HB3 LYS+ 38 18.30 +/- 1.24 0.000% * 0.0988% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 LYS+ 38 22.60 +/- 0.50 0.000% * 0.1352% (0.34 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 29.80 +/- 0.93 0.000% * 0.2085% (0.53 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 361 (1.88, 1.88, 29.57 ppm): 1 diagonal assignment: * HB3 LYS+ 38 - HB3 LYS+ 38 (1.00) kept Peak 362 (1.32, 1.88, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.2: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.96 +/- 0.11 97.431% * 98.0735% (1.00 5.62 209.19) = 99.991% kept T HG2 LYS+ 99 - HB3 LYS+ 38 5.99 +/- 0.89 2.512% * 0.3419% (0.98 0.02 0.02) = 0.009% HB2 LEU 31 - HB3 LYS+ 38 12.82 +/- 0.40 0.015% * 0.2533% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 38 12.61 +/- 1.74 0.032% * 0.0538% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 38 15.62 +/- 1.35 0.005% * 0.0777% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 20.72 +/- 0.83 0.001% * 0.2913% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 19.18 +/- 0.62 0.001% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 38 20.37 +/- 0.48 0.001% * 0.1190% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 22.52 +/- 0.34 0.001% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 23.87 +/- 0.63 0.000% * 0.1975% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 29.30 +/- 0.81 0.000% * 0.2793% (0.80 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 363 (1.26, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 209.2: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.58 +/- 0.26 97.936% * 97.9765% (1.00 5.40 209.19) = 99.995% kept QG2 THR 39 - HB3 LYS+ 38 5.92 +/- 0.35 0.743% * 0.3252% (0.90 0.02 15.19) = 0.003% T HG3 LYS+ 99 - HB3 LYS+ 38 6.41 +/- 1.08 0.931% * 0.1361% (0.38 0.02 0.02) = 0.001% QB ALA 34 - HB3 LYS+ 38 6.64 +/- 0.26 0.381% * 0.2904% (0.80 0.02 0.02) = 0.001% HG LEU 71 - HB3 LYS+ 38 12.80 +/- 0.65 0.008% * 0.1119% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 38 17.52 +/- 1.25 0.001% * 0.2053% (0.57 0.02 0.02) = 0.000% T QG2 ILE 56 - HB3 LYS+ 38 21.44 +/- 0.65 0.000% * 0.3430% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 21.62 +/- 0.20 0.000% * 0.1626% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 25.70 +/- 1.14 0.000% * 0.3252% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 LYS+ 38 22.94 +/- 0.80 0.000% * 0.1237% (0.34 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 364 (1.67, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 209.2: * O T QD LYS+ 38 - HB3 LYS+ 38 2.47 +/- 0.24 99.988% * 97.6267% (1.00 4.63 209.19) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 12.43 +/- 1.92 0.010% * 0.3375% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 18.66 +/- 1.13 0.001% * 0.3780% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 20.64 +/- 0.93 0.000% * 0.3891% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 20.84 +/- 1.04 0.000% * 0.2386% (0.57 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 22.60 +/- 0.89 0.000% * 0.4068% (0.97 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB3 LYS+ 38 22.76 +/- 0.75 0.000% * 0.1438% (0.34 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 28.97 +/- 0.54 0.000% * 0.2556% (0.61 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LYS+ 38 30.70 +/- 0.74 0.000% * 0.1301% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LYS+ 38 29.44 +/- 0.69 0.000% * 0.0938% (0.22 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 365 (3.78, 1.32, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 209.2: * O T HA LYS+ 38 - HG2 LYS+ 38 2.55 +/- 0.24 92.150% * 99.4516% (1.00 6.63 209.19) = 99.995% kept T HA GLU- 100 - HG2 LYS+ 38 5.22 +/- 1.24 3.243% * 0.0668% (0.22 0.02 0.02) = 0.002% T HA LYS+ 38 - HG2 LYS+ 99 5.24 +/- 0.50 1.937% * 0.0818% (0.27 0.02 0.02) = 0.002% T HA GLU- 100 - HG2 LYS+ 99 4.75 +/- 0.37 2.668% * 0.0182% (0.06 0.02 40.09) = 0.001% HA VAL 24 - HG2 LYS+ 38 20.23 +/- 0.57 0.000% * 0.1941% (0.65 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 19.69 +/- 0.48 0.001% * 0.0529% (0.18 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 38 21.61 +/- 0.93 0.000% * 0.0594% (0.20 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 99 19.98 +/- 0.62 0.000% * 0.0162% (0.05 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 99 24.27 +/- 0.40 0.000% * 0.0126% (0.04 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 38 30.09 +/- 0.44 0.000% * 0.0463% (0.15 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 366 (2.18, 1.32, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.2: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.73 +/- 0.17 98.100% * 98.8388% (1.00 5.62 209.19) = 99.998% kept T HB2 LYS+ 38 - HG2 LYS+ 99 5.69 +/- 0.78 1.792% * 0.0958% (0.27 0.02 0.02) = 0.002% HB VAL 70 - HG2 LYS+ 99 9.17 +/- 0.69 0.090% * 0.0190% (0.05 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 38 16.69 +/- 0.43 0.002% * 0.2553% (0.73 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 38 13.77 +/- 0.79 0.007% * 0.0696% (0.20 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 38 15.82 +/- 0.52 0.003% * 0.1199% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 38 19.05 +/- 1.23 0.001% * 0.0877% (0.25 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 18.82 +/- 0.63 0.001% * 0.0696% (0.20 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 38 21.01 +/- 0.54 0.001% * 0.1199% (0.34 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 99 17.81 +/- 0.48 0.001% * 0.0327% (0.09 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 99 17.35 +/- 1.02 0.002% * 0.0239% (0.07 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 29.38 +/- 0.84 0.000% * 0.1849% (0.53 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 99 22.30 +/- 0.57 0.000% * 0.0327% (0.09 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 25.61 +/- 0.48 0.000% * 0.0504% (0.14 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 367 (1.88, 1.32, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.2: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.96 +/- 0.11 97.157% * 97.0414% (1.00 5.62 209.19) = 99.997% kept T HB3 LYS+ 38 - HG2 LYS+ 99 5.99 +/- 0.89 2.507% * 0.0941% (0.27 0.02 0.02) = 0.003% QB LYS+ 33 - HG2 LYS+ 38 8.91 +/- 0.23 0.134% * 0.1419% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 13.84 +/- 0.74 0.010% * 0.3265% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 99 10.51 +/- 0.26 0.049% * 0.0290% (0.08 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 11.17 +/- 0.51 0.036% * 0.0387% (0.11 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 12.13 +/- 0.26 0.021% * 0.0570% (0.17 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 99 10.72 +/- 0.25 0.044% * 0.0235% (0.07 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 13.80 +/- 0.69 0.010% * 0.0890% (0.26 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 17.47 +/- 0.65 0.002% * 0.2093% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 38 15.74 +/- 1.02 0.005% * 0.0861% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 99 13.60 +/- 1.91 0.016% * 0.0209% (0.06 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 38 17.49 +/- 0.51 0.002% * 0.1065% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 38 17.28 +/- 1.49 0.003% * 0.0768% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 25.54 +/- 0.81 0.000% * 0.1954% (0.57 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 22.76 +/- 0.53 0.000% * 0.0908% (0.26 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 28.74 +/- 0.64 0.000% * 0.3331% (0.97 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 22.82 +/- 0.39 0.000% * 0.0608% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 28.88 +/- 0.45 0.000% * 0.2233% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 30.36 +/- 0.63 0.000% * 0.2883% (0.84 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 25.05 +/- 0.56 0.000% * 0.0786% (0.23 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 28.73 +/- 1.34 0.000% * 0.1680% (0.49 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 23.56 +/- 0.42 0.000% * 0.0533% (0.15 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 24.88 +/- 0.57 0.000% * 0.0458% (0.13 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 38 34.50 +/- 0.68 0.000% * 0.0960% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 99 29.22 +/- 0.65 0.000% * 0.0262% (0.08 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 368 (1.32, 1.32, 25.69 ppm): 2 diagonal assignments: * HG2 LYS+ 38 - HG2 LYS+ 38 (1.00) kept HG2 LYS+ 99 - HG2 LYS+ 99 (0.27) kept Peak 369 (1.26, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 0.914, support = 6.44, residual support = 205.5: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 49.936% * 88.6383% (1.00 6.42 209.19) = 90.454% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 1.75 +/- 0.00 49.936% * 9.3540% (0.10 6.62 170.39) = 9.546% kept QB ALA 34 - HG2 LYS+ 38 6.43 +/- 0.25 0.021% * 0.2211% (0.80 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 99 5.86 +/- 0.52 0.041% * 0.0675% (0.24 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.27 +/- 0.17 0.010% * 0.2476% (0.90 0.02 15.19) = 0.000% QB ALA 34 - HG2 LYS+ 99 5.92 +/- 0.41 0.037% * 0.0603% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 7.64 +/- 0.91 0.010% * 0.0753% (0.27 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 38 7.88 +/- 0.56 0.007% * 0.1036% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 38 13.10 +/- 0.62 0.000% * 0.0852% (0.31 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 99 11.99 +/- 0.59 0.001% * 0.0232% (0.08 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 17.71 +/- 1.13 0.000% * 0.1563% (0.57 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 17.43 +/- 0.55 0.000% * 0.0712% (0.26 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 22.22 +/- 0.59 0.000% * 0.2612% (0.95 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 16.84 +/- 1.01 0.000% * 0.0426% (0.15 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 20.63 +/- 0.29 0.000% * 0.1238% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 25.69 +/- 0.97 0.000% * 0.2476% (0.90 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 21.72 +/- 0.87 0.000% * 0.0675% (0.24 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 38 23.18 +/- 0.74 0.000% * 0.0942% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 99 19.81 +/- 0.80 0.000% * 0.0257% (0.09 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 20.77 +/- 0.38 0.000% * 0.0337% (0.12 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.67, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 209.2: * O T QD LYS+ 38 - HG2 LYS+ 38 2.38 +/- 0.10 99.704% * 97.4779% (1.00 5.75 209.19) = 100.000% kept T QD LYS+ 38 - HG2 LYS+ 99 6.79 +/- 0.71 0.246% * 0.0924% (0.27 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 38 12.10 +/- 1.68 0.009% * 0.2715% (0.80 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 99 9.33 +/- 0.83 0.033% * 0.0740% (0.22 0.02 1.23) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 13.14 +/- 0.92 0.004% * 0.0829% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 20.42 +/- 0.92 0.000% * 0.3041% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 21.62 +/- 0.94 0.000% * 0.3272% (0.97 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 16.36 +/- 0.83 0.001% * 0.0523% (0.15 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 22.13 +/- 0.81 0.000% * 0.3130% (0.92 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 18.41 +/- 0.72 0.000% * 0.0853% (0.25 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 19.87 +/- 0.58 0.000% * 0.0892% (0.26 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 23.14 +/- 0.96 0.000% * 0.1920% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 38 23.20 +/- 0.69 0.000% * 0.1157% (0.34 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 99 19.45 +/- 0.93 0.000% * 0.0315% (0.09 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 29.64 +/- 0.51 0.000% * 0.2057% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 24.12 +/- 0.39 0.000% * 0.0560% (0.17 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 99 25.00 +/- 0.56 0.000% * 0.0285% (0.08 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 38 29.86 +/- 0.72 0.000% * 0.0755% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 38 31.74 +/- 0.53 0.000% * 0.1047% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 99 24.40 +/- 0.34 0.000% * 0.0206% (0.06 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 371 (3.78, 1.26, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.33, residual support = 209.2: * O T HA LYS+ 38 - HG3 LYS+ 38 3.23 +/- 0.46 82.733% * 99.5426% (1.00 6.33 209.19) = 99.992% kept T HA GLU- 100 - HG3 LYS+ 38 5.77 +/- 1.81 6.921% * 0.0701% (0.22 0.02 0.02) = 0.006% T HA LYS+ 38 - HG3 LYS+ 99 5.96 +/- 0.62 3.003% * 0.0328% (0.10 0.02 0.02) = 0.001% T HA GLU- 100 - HG3 LYS+ 99 5.00 +/- 0.32 7.337% * 0.0073% (0.02 0.02 40.09) = 0.001% HA VAL 24 - HG3 LYS+ 38 21.14 +/- 0.78 0.001% * 0.2036% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 38 22.52 +/- 1.24 0.001% * 0.0623% (0.20 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 99 20.64 +/- 0.71 0.002% * 0.0212% (0.07 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 99 20.66 +/- 0.65 0.001% * 0.0065% (0.02 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 38 30.44 +/- 0.56 0.000% * 0.0486% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 99 24.83 +/- 0.61 0.000% * 0.0051% (0.02 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 372 (2.18, 1.26, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 209.2: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.76 +/- 0.35 98.527% * 98.9980% (1.00 5.40 209.19) = 99.999% kept T HB2 LYS+ 38 - HG3 LYS+ 99 6.12 +/- 0.79 1.395% * 0.0382% (0.10 0.02 0.02) = 0.001% HB VAL 70 - HG3 LYS+ 38 13.94 +/- 0.80 0.008% * 0.0725% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 38 17.56 +/- 0.49 0.002% * 0.2661% (0.73 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 99 10.05 +/- 0.88 0.060% * 0.0076% (0.02 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 38 16.63 +/- 0.71 0.003% * 0.1250% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 38 19.30 +/- 1.34 0.001% * 0.0914% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 38 21.90 +/- 0.72 0.001% * 0.1250% (0.34 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 99 19.86 +/- 0.89 0.001% * 0.0278% (0.08 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 99 18.92 +/- 0.83 0.001% * 0.0130% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 30.18 +/- 1.19 0.000% * 0.1928% (0.53 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 99 18.33 +/- 0.81 0.001% * 0.0095% (0.03 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 99 23.33 +/- 0.81 0.000% * 0.0130% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 99 26.14 +/- 0.61 0.000% * 0.0201% (0.05 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.88, 1.26, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 209.2: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.58 +/- 0.26 98.919% * 97.3665% (1.00 5.40 209.19) = 100.000% kept T HB3 LYS+ 38 - HG3 LYS+ 99 6.41 +/- 1.08 0.941% * 0.0376% (0.10 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 38 9.46 +/- 0.59 0.048% * 0.1482% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 14.63 +/- 0.90 0.003% * 0.3409% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 99 10.53 +/- 0.33 0.025% * 0.0116% (0.03 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 17.97 +/- 1.06 0.001% * 0.2186% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 99 12.19 +/- 0.26 0.010% * 0.0228% (0.06 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 99 10.58 +/- 0.27 0.024% * 0.0094% (0.03 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 38 16.31 +/- 1.52 0.002% * 0.0899% (0.25 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 99 12.19 +/- 0.93 0.011% * 0.0155% (0.04 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 38 17.10 +/- 1.60 0.002% * 0.0802% (0.22 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 38 17.83 +/- 0.92 0.001% * 0.1112% (0.31 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 99 14.97 +/- 0.88 0.003% * 0.0356% (0.10 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 99 14.21 +/- 2.02 0.009% * 0.0084% (0.02 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 26.33 +/- 1.02 0.000% * 0.2040% (0.57 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 38 29.20 +/- 0.80 0.000% * 0.3478% (0.97 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 29.11 +/- 0.55 0.000% * 0.2331% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 31.01 +/- 0.97 0.000% * 0.3010% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 29.53 +/- 1.58 0.000% * 0.1754% (0.49 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 99 23.24 +/- 0.63 0.000% * 0.0363% (0.10 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 99 23.29 +/- 0.62 0.000% * 0.0243% (0.07 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 99 25.48 +/- 0.57 0.000% * 0.0314% (0.09 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 99 24.20 +/- 0.56 0.000% * 0.0213% (0.06 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 99 25.38 +/- 0.81 0.000% * 0.0183% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 38 34.96 +/- 0.88 0.000% * 0.1002% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 99 29.89 +/- 0.76 0.000% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 374 (1.32, 1.26, 25.69 ppm): 22 chemical-shift based assignments, quality = 0.914, support = 6.44, residual support = 205.5: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.988% * 88.9254% (1.00 6.42 209.19) = 90.454% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.988% * 9.3843% (0.10 6.62 170.39) = 9.546% kept T HG2 LYS+ 99 - HG3 LYS+ 38 7.64 +/- 0.91 0.010% * 0.2715% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 7.88 +/- 0.56 0.007% * 0.0289% (0.10 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.33 +/- 0.74 0.000% * 0.2012% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.32 +/- 1.76 0.001% * 0.0427% (0.15 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.58 +/- 0.89 0.005% * 0.0045% (0.02 0.02 15.83) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 13.08 +/- 0.80 0.000% * 0.0210% (0.08 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 21.05 +/- 1.04 0.000% * 0.2314% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 17.52 +/- 1.37 0.000% * 0.0617% (0.22 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 12.74 +/- 0.98 0.000% * 0.0064% (0.02 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.92 +/- 0.66 0.000% * 0.1242% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 15.47 +/- 0.70 0.000% * 0.0130% (0.05 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 17.05 +/- 0.34 0.000% * 0.0241% (0.09 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 21.68 +/- 0.63 0.000% * 0.0945% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 23.99 +/- 0.91 0.000% * 0.1568% (0.57 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 23.10 +/- 0.58 0.000% * 0.1242% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 16.72 +/- 0.81 0.000% * 0.0099% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.62 +/- 1.03 0.000% * 0.2218% (0.80 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.59 +/- 0.47 0.000% * 0.0130% (0.05 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 21.97 +/- 0.79 0.000% * 0.0164% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.71 +/- 0.50 0.000% * 0.0231% (0.08 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 375 (1.26, 1.26, 25.69 ppm): 2 diagonal assignments: * HG3 LYS+ 38 - HG3 LYS+ 38 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.04) kept Peak 376 (1.67, 1.26, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 209.2: * O T QD LYS+ 38 - HG3 LYS+ 38 2.39 +/- 0.08 99.731% * 97.7171% (1.00 5.41 209.19) = 100.000% kept T QD LYS+ 38 - HG3 LYS+ 99 6.92 +/- 0.77 0.207% * 0.0377% (0.10 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 38 12.55 +/- 2.14 0.010% * 0.2891% (0.80 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 99 8.91 +/- 0.84 0.044% * 0.0302% (0.08 0.02 1.23) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 99 12.97 +/- 0.94 0.004% * 0.0338% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 20.56 +/- 1.12 0.000% * 0.3238% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 22.22 +/- 0.94 0.000% * 0.3333% (0.92 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 22.51 +/- 1.17 0.000% * 0.3485% (0.97 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 23.05 +/- 0.99 0.000% * 0.2044% (0.57 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 99 16.17 +/- 0.78 0.001% * 0.0213% (0.06 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 99 19.13 +/- 0.69 0.000% * 0.0348% (0.10 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 38 23.76 +/- 0.72 0.000% * 0.1232% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 99 20.68 +/- 0.73 0.000% * 0.0364% (0.10 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 30.20 +/- 0.73 0.000% * 0.2190% (0.61 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 99 20.39 +/- 0.92 0.000% * 0.0129% (0.04 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 99 24.67 +/- 0.53 0.000% * 0.0229% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 38 32.16 +/- 0.95 0.000% * 0.1114% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 38 30.48 +/- 0.89 0.000% * 0.0804% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 99 25.03 +/- 0.47 0.000% * 0.0116% (0.03 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 99 24.84 +/- 0.59 0.000% * 0.0084% (0.02 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 377 (3.78, 1.67, 29.90 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 209.1: * T HA LYS+ 38 - QD LYS+ 38 3.69 +/- 0.14 73.679% * 99.2119% (1.00 5.75 209.19) = 99.973% kept T HA GLU- 100 - QD LYS+ 38 5.17 +/- 1.54 26.031% * 0.0769% (0.22 0.02 0.02) = 0.027% HA VAL 24 - HD2 LYS+ 74 13.22 +/- 0.53 0.037% * 0.0490% (0.14 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 65 11.01 +/- 0.61 0.111% * 0.0097% (0.03 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 LYS+ 74 11.73 +/- 0.74 0.081% * 0.0117% (0.03 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 38 19.91 +/- 0.57 0.003% * 0.2234% (0.65 0.02 0.02) = 0.000% T HA VAL 83 - HD2 LYS+ 74 15.62 +/- 1.14 0.015% * 0.0150% (0.04 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 20.28 +/- 0.69 0.003% * 0.0631% (0.18 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 74 20.95 +/- 0.69 0.002% * 0.0757% (0.22 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 38 20.86 +/- 0.97 0.002% * 0.0683% (0.20 0.02 0.02) = 0.000% HD2 PRO 58 - HD2 LYS+ 111 14.05 +/- 0.54 0.025% * 0.0040% (0.01 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 21.77 +/- 0.97 0.002% * 0.0408% (0.12 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 74 21.37 +/- 0.85 0.002% * 0.0169% (0.05 0.02 0.02) = 0.000% T HA GLU- 100 - QD LYS+ 65 21.78 +/- 0.53 0.002% * 0.0140% (0.04 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 38 27.63 +/- 0.43 0.000% * 0.0533% (0.15 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 65 24.25 +/- 0.97 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 111 26.67 +/- 0.49 0.001% * 0.0168% (0.05 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 111 29.34 +/- 0.48 0.000% * 0.0260% (0.08 0.02 0.02) = 0.000% HA VAL 83 - HD2 LYS+ 111 23.62 +/- 0.57 0.001% * 0.0051% (0.01 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 111 27.55 +/- 0.67 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 378 (2.18, 1.67, 29.90 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 209.2: * O HB2 LYS+ 38 - QD LYS+ 38 2.59 +/- 0.41 99.258% * 98.3042% (1.00 4.63 209.19) = 100.000% kept QG GLN 17 - QD LYS+ 65 7.02 +/- 1.24 0.589% * 0.0193% (0.05 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 74 9.38 +/- 0.73 0.073% * 0.0232% (0.05 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 38 12.98 +/- 0.87 0.012% * 0.0840% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 38 16.90 +/- 0.58 0.002% * 0.3082% (0.73 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 65 10.36 +/- 0.76 0.039% * 0.0153% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 38 16.12 +/- 0.67 0.003% * 0.1448% (0.34 0.02 0.02) = 0.000% QG GLN 17 - QD LYS+ 38 18.09 +/- 1.30 0.002% * 0.1058% (0.25 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 74 15.30 +/- 1.31 0.004% * 0.0490% (0.12 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 74 13.23 +/- 0.72 0.008% * 0.0184% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 74 17.52 +/- 0.75 0.001% * 0.0676% (0.16 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 38 20.74 +/- 0.53 0.001% * 0.1448% (0.34 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 74 16.28 +/- 0.69 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 74 17.09 +/- 0.38 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 20.87 +/- 0.78 0.001% * 0.0775% (0.18 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 111 17.72 +/- 1.47 0.002% * 0.0168% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 74 22.83 +/- 0.72 0.000% * 0.0931% (0.22 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 27.58 +/- 0.89 0.000% * 0.2233% (0.53 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 23.04 +/- 1.28 0.000% * 0.0563% (0.13 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 65 21.22 +/- 1.02 0.000% * 0.0264% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 24.33 +/- 0.81 0.000% * 0.0408% (0.10 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 65 24.16 +/- 1.19 0.000% * 0.0264% (0.06 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 111 22.80 +/- 0.61 0.000% * 0.0063% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 111 30.51 +/- 0.69 0.000% * 0.0319% (0.08 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 111 24.89 +/- 0.46 0.000% * 0.0080% (0.02 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 111 32.53 +/- 0.66 0.000% * 0.0232% (0.05 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 111 32.05 +/- 0.64 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 111 32.31 +/- 0.46 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 379 (1.88, 1.67, 29.90 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 209.2: * O T HB3 LYS+ 38 - QD LYS+ 38 2.47 +/- 0.24 99.703% * 95.8167% (1.00 4.63 209.19) = 100.000% kept QB LYS+ 33 - QD LYS+ 38 9.62 +/- 0.62 0.031% * 0.1701% (0.41 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 65 9.29 +/- 0.64 0.049% * 0.0489% (0.12 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 74 11.12 +/- 0.93 0.015% * 0.0875% (0.21 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 14.24 +/- 0.73 0.003% * 0.3913% (0.95 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 65 9.14 +/- 1.49 0.069% * 0.0168% (0.04 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 111 9.95 +/- 0.25 0.028% * 0.0300% (0.07 0.02 2.31) = 0.000% HB3 GLN 30 - HD2 LYS+ 74 12.15 +/- 0.53 0.008% * 0.0858% (0.21 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 111 10.54 +/- 1.03 0.023% * 0.0260% (0.06 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 16.12 +/- 0.77 0.002% * 0.2509% (0.61 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 38 14.50 +/- 1.30 0.003% * 0.1032% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 74 14.23 +/- 1.34 0.003% * 0.0758% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 74 13.52 +/- 0.75 0.004% * 0.0587% (0.14 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 14.40 +/- 0.53 0.003% * 0.0729% (0.18 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 38 15.91 +/- 0.75 0.002% * 0.1277% (0.31 0.02 0.02) = 0.000% T QB LYS+ 106 - HD2 LYS+ 111 11.52 +/- 0.40 0.011% * 0.0189% (0.05 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 LYS+ 74 14.07 +/- 1.22 0.004% * 0.0550% (0.13 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 38 15.58 +/- 1.46 0.002% * 0.0921% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 74 14.23 +/- 0.71 0.003% * 0.0514% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 74 12.91 +/- 0.77 0.006% * 0.0252% (0.06 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 74 15.44 +/- 1.11 0.002% * 0.0442% (0.11 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 LYS+ 74 15.17 +/- 0.48 0.002% * 0.0373% (0.09 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 17.18 +/- 0.98 0.001% * 0.0715% (0.17 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 74 15.61 +/- 1.14 0.002% * 0.0280% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 65 15.12 +/- 0.97 0.002% * 0.0210% (0.05 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 111 14.98 +/- 0.61 0.002% * 0.0201% (0.05 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 16.43 +/- 0.90 0.001% * 0.0311% (0.08 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 17.59 +/- 0.41 0.001% * 0.0458% (0.11 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 65 16.39 +/- 0.55 0.001% * 0.0233% (0.06 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 26.48 +/- 0.64 0.000% * 0.3992% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 24.23 +/- 0.79 0.000% * 0.2342% (0.57 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 20.64 +/- 0.93 0.000% * 0.0756% (0.18 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 111 14.56 +/- 0.65 0.003% * 0.0096% (0.02 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 26.33 +/- 0.46 0.000% * 0.2676% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 21.03 +/- 0.77 0.000% * 0.0631% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 28.11 +/- 0.67 0.000% * 0.3455% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 111 17.07 +/- 1.78 0.001% * 0.0152% (0.04 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 74 22.76 +/- 0.75 0.000% * 0.0907% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 74 17.88 +/- 0.77 0.001% * 0.0202% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 26.95 +/- 1.32 0.000% * 0.2014% (0.49 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 74 18.92 +/- 1.03 0.001% * 0.0226% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 111 16.46 +/- 0.34 0.001% * 0.0087% (0.02 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 22.84 +/- 0.75 0.000% * 0.0428% (0.10 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 111 21.01 +/- 0.69 0.000% * 0.0176% (0.04 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 111 18.46 +/- 0.62 0.001% * 0.0078% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 24.25 +/- 0.71 0.000% * 0.0368% (0.09 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 65 22.13 +/- 0.46 0.000% * 0.0188% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 38 31.81 +/- 0.67 0.000% * 0.1150% (0.28 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 111 27.23 +/- 0.47 0.000% * 0.0295% (0.07 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 111 30.70 +/- 0.74 0.000% * 0.0311% (0.08 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 LYS+ 111 28.01 +/- 0.44 0.000% * 0.0128% (0.03 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 111 26.69 +/- 1.43 0.000% * 0.0069% (0.02 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.98, support = 5.63, residual support = 204.9: * O T HG2 LYS+ 38 - QD LYS+ 38 2.38 +/- 0.10 75.135% * 91.3338% (1.00 5.75 209.19) = 97.970% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.89 +/- 0.07 23.917% * 5.9415% (0.06 6.21 312.87) = 2.029% T HG2 LYS+ 99 - QD LYS+ 38 6.79 +/- 0.71 0.178% * 0.3114% (0.98 0.02 0.02) = 0.001% HB3 ASP- 44 - HD2 LYS+ 74 5.94 +/- 1.23 0.593% * 0.0238% (0.07 0.02 0.23) = 0.000% QG2 THR 77 - HD2 LYS+ 74 7.84 +/- 0.77 0.072% * 0.0312% (0.10 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.04 +/- 0.43 0.005% * 0.2307% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.49 +/- 0.26 0.037% * 0.0260% (0.08 0.02 1.32) = 0.000% HB2 LEU 63 - HD2 LYS+ 74 9.57 +/- 0.83 0.021% * 0.0312% (0.10 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 74 10.66 +/- 1.03 0.011% * 0.0394% (0.12 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.30 +/- 1.50 0.006% * 0.0490% (0.15 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 11.48 +/- 0.55 0.006% * 0.0198% (0.06 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 15.25 +/- 1.20 0.001% * 0.0707% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 74 14.67 +/- 0.96 0.002% * 0.0582% (0.18 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 19.04 +/- 0.89 0.000% * 0.2654% (0.84 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 12.97 +/- 0.64 0.003% * 0.0200% (0.06 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 74 15.89 +/- 0.94 0.001% * 0.0506% (0.16 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 19.13 +/- 0.55 0.000% * 0.1424% (0.45 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.38 +/- 0.81 0.003% * 0.0129% (0.04 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 13.38 +/- 0.46 0.002% * 0.0107% (0.03 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 19.97 +/- 0.40 0.000% * 0.1084% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.85 +/- 0.63 0.001% * 0.0260% (0.08 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.20 +/- 0.32 0.000% * 0.1424% (0.45 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HD2 LYS+ 74 18.39 +/- 1.11 0.000% * 0.0558% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.41 +/- 0.72 0.000% * 0.0569% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.33 +/- 0.65 0.000% * 0.1799% (0.57 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 74 19.45 +/- 0.93 0.000% * 0.0683% (0.21 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 74 14.84 +/- 1.32 0.002% * 0.0107% (0.03 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 20.51 +/- 0.32 0.000% * 0.0485% (0.15 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.38 +/- 0.48 0.001% * 0.0082% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.43 +/- 0.84 0.000% * 0.2544% (0.80 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.66 +/- 1.17 0.000% * 0.0421% (0.13 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.45 +/- 0.67 0.001% * 0.0107% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.13 +/- 0.81 0.000% * 0.0580% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 21.29 +/- 0.49 0.000% * 0.0465% (0.15 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.59 +/- 1.13 0.000% * 0.0329% (0.10 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 74 23.20 +/- 0.69 0.000% * 0.0697% (0.22 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.45 +/- 1.01 0.000% * 0.0090% (0.03 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 74 20.52 +/- 0.92 0.000% * 0.0155% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 25.00 +/- 0.56 0.000% * 0.0234% (0.07 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 22.96 +/- 0.82 0.000% * 0.0135% (0.04 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.03 +/- 0.83 0.000% * 0.0053% (0.02 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.11 +/- 1.20 0.000% * 0.0037% (0.01 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.61 +/- 0.68 0.000% * 0.0174% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.74 +/- 0.53 0.000% * 0.0239% (0.08 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.26, 1.67, 29.90 ppm): 40 chemical-shift based assignments, quality = 0.951, support = 5.42, residual support = 207.1: * O T HG3 LYS+ 38 - QD LYS+ 38 2.39 +/- 0.08 57.307% * 90.2080% (1.00 5.41 209.19) = 94.654% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.54 +/- 0.25 42.240% * 6.9103% (0.07 5.54 170.52) = 5.345% kept QG2 THR 39 - QD LYS+ 38 7.11 +/- 0.45 0.090% * 0.2989% (0.90 0.02 15.19) = 0.000% QB ALA 34 - QD LYS+ 38 7.13 +/- 0.31 0.087% * 0.2669% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 6.92 +/- 0.77 0.127% * 0.1251% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 7.39 +/- 0.79 0.072% * 0.0691% (0.21 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 10.05 +/- 0.61 0.012% * 0.0414% (0.12 0.02 8.15) = 0.000% QG2 ILE 56 - QD LYS+ 65 10.93 +/- 0.48 0.007% * 0.0576% (0.17 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 111 9.60 +/- 0.18 0.014% * 0.0237% (0.07 0.02 2.31) = 0.000% QB ALA 91 - HD2 LYS+ 111 11.01 +/- 1.33 0.011% * 0.0225% (0.07 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 13.23 +/- 0.84 0.002% * 0.1029% (0.31 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 12.07 +/- 0.68 0.004% * 0.0546% (0.16 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 12.17 +/- 1.28 0.004% * 0.0345% (0.10 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 74 12.97 +/- 0.59 0.002% * 0.0585% (0.18 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 13.28 +/- 0.97 0.002% * 0.0656% (0.20 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 74 12.30 +/- 0.40 0.003% * 0.0328% (0.10 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 11.64 +/- 0.55 0.005% * 0.0226% (0.07 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 14.20 +/- 0.68 0.001% * 0.0656% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.37 +/- 1.36 0.000% * 0.1887% (0.57 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.96 +/- 1.38 0.003% * 0.0208% (0.06 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 14.29 +/- 0.68 0.001% * 0.0488% (0.15 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.59 +/- 0.58 0.000% * 0.3153% (0.95 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.02 +/- 0.88 0.002% * 0.0188% (0.06 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 20.03 +/- 0.38 0.000% * 0.1494% (0.45 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.85 +/- 1.01 0.000% * 0.2989% (0.90 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 19.65 +/- 0.91 0.000% * 0.0546% (0.16 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 22.16 +/- 0.67 0.000% * 0.1137% (0.34 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 19.09 +/- 0.82 0.000% * 0.0273% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 22.22 +/- 0.94 0.000% * 0.0609% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 19.13 +/- 0.69 0.000% * 0.0229% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 23.76 +/- 0.72 0.000% * 0.0731% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 20.39 +/- 0.92 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 111 22.24 +/- 0.36 0.000% * 0.0201% (0.06 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 111 23.03 +/- 0.46 0.000% * 0.0225% (0.07 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 20.51 +/- 0.52 0.000% * 0.0086% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 25.03 +/- 0.47 0.000% * 0.0094% (0.03 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 111 25.85 +/- 0.53 0.000% * 0.0112% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 28.08 +/- 0.42 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 111 32.16 +/- 0.95 0.000% * 0.0251% (0.08 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.75 +/- 0.55 0.000% * 0.0077% (0.02 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.67, 1.67, 29.90 ppm): 4 diagonal assignments: * QD LYS+ 38 - QD LYS+ 38 (1.00) kept QD LYS+ 65 - QD LYS+ 65 (0.17) kept HD2 LYS+ 74 - HD2 LYS+ 74 (0.07) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 383 (4.27, 4.27, 62.55 ppm): 2 diagonal assignments: * HA THR 39 - HA THR 39 (1.00) kept HA ILE 103 - HA ILE 103 (0.24) kept Peak 384 (3.86, 4.27, 62.55 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 33.1: * O T HB THR 39 - HA THR 39 3.03 +/- 0.04 94.266% * 95.5780% (1.00 3.00 33.11) = 99.961% kept HB3 SER 37 - HA THR 39 4.89 +/- 0.20 5.605% * 0.6149% (0.97 0.02 2.92) = 0.038% QB SER 13 - HA THR 39 16.32 +/- 3.15 0.034% * 0.6358% (1.00 0.02 0.02) = 0.000% T HB THR 39 - HA ILE 103 12.41 +/- 0.30 0.021% * 0.2105% (0.33 0.02 0.02) = 0.000% HA GLN 30 - HA THR 39 11.93 +/- 0.50 0.026% * 0.1589% (0.25 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 12.48 +/- 0.26 0.020% * 0.1362% (0.21 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 13.92 +/- 0.45 0.010% * 0.2032% (0.32 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 14.48 +/- 0.58 0.008% * 0.2032% (0.32 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 18.55 +/- 0.38 0.002% * 0.4122% (0.65 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 22.87 +/- 0.29 0.001% * 0.6149% (0.97 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 18.81 +/- 0.85 0.002% * 0.1758% (0.28 0.02 0.02) = 0.000% HA GLN 30 - HA ILE 103 15.95 +/- 0.52 0.005% * 0.0525% (0.08 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 24.48 +/- 0.90 0.000% * 0.5322% (0.84 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 24.24 +/- 2.88 0.001% * 0.2100% (0.33 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ILE 103 23.92 +/- 0.38 0.000% * 0.0650% (0.10 0.02 0.02) = 0.000% T HD3 PRO 52 - HA THR 39 29.72 +/- 0.57 0.000% * 0.1967% (0.31 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 385 (1.26, 4.27, 62.55 ppm): 20 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 33.1: * O T QG2 THR 39 - HA THR 39 2.21 +/- 0.11 97.802% * 94.3820% (0.87 3.00 33.11) = 99.989% kept QB ALA 34 - HA THR 39 4.70 +/- 0.35 1.224% * 0.6059% (0.84 0.02 8.58) = 0.008% HG3 LYS+ 99 - HA THR 39 5.78 +/- 0.98 0.731% * 0.2474% (0.34 0.02 0.02) = 0.002% HG3 LYS+ 38 - HA THR 39 6.68 +/- 0.19 0.136% * 0.7238% (1.00 0.02 15.19) = 0.001% QB ALA 34 - HA ILE 103 8.82 +/- 0.44 0.026% * 0.2002% (0.28 0.02 0.02) = 0.000% HG LEU 71 - HA THR 39 9.14 +/- 0.56 0.021% * 0.2017% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 103 8.09 +/- 0.26 0.044% * 0.0817% (0.11 0.02 0.02) = 0.000% T QG2 THR 39 - HA ILE 103 11.11 +/- 0.40 0.007% * 0.2079% (0.29 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 13.89 +/- 1.12 0.002% * 0.3816% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 14.14 +/- 1.37 0.002% * 0.2391% (0.33 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 14.12 +/- 0.52 0.002% * 0.2313% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 18.08 +/- 0.55 0.000% * 0.7000% (0.97 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 15.98 +/- 0.95 0.001% * 0.2079% (0.29 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 103 14.70 +/- 0.62 0.001% * 0.0666% (0.09 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 19.84 +/- 0.36 0.000% * 0.3531% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA THR 39 19.07 +/- 0.98 0.000% * 0.2239% (0.31 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 23.35 +/- 0.76 0.000% * 0.6292% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 18.72 +/- 0.79 0.000% * 0.1261% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 103 17.51 +/- 0.53 0.000% * 0.0740% (0.10 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 19.20 +/- 0.47 0.000% * 0.1167% (0.16 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.27, 3.86, 70.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 33.1: * O T HA THR 39 - HB THR 39 3.03 +/- 0.04 99.965% * 96.3467% (1.00 3.00 33.11) = 100.000% kept T HA ILE 103 - HB THR 39 12.41 +/- 0.30 0.022% * 0.4664% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 15.26 +/- 0.39 0.006% * 0.3379% (0.53 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 19.19 +/- 2.91 0.004% * 0.3126% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 20.96 +/- 0.57 0.001% * 0.4909% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 23.84 +/- 0.45 0.000% * 0.6366% (0.99 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 23.64 +/- 0.48 0.000% * 0.3896% (0.61 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 24.12 +/- 0.43 0.000% * 0.3896% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 29.81 +/- 0.49 0.000% * 0.6296% (0.98 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 387 (3.86, 3.86, 70.88 ppm): 1 diagonal assignment: * HB THR 39 - HB THR 39 (1.00) kept Peak 388 (1.26, 3.86, 70.88 ppm): 10 chemical-shift based assignments, quality = 0.861, support = 2.8, residual support = 28.4: * O T QG2 THR 39 - HB THR 39 2.16 +/- 0.01 80.819% * 48.7162% (0.87 2.77 33.11) = 80.828% kept T QB ALA 34 - HB THR 39 2.94 +/- 0.48 18.922% * 49.3514% (0.84 2.92 8.58) = 19.171% kept HG LEU 71 - HB THR 39 6.37 +/- 0.57 0.156% * 0.1126% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB THR 39 7.79 +/- 0.36 0.039% * 0.4041% (1.00 0.02 15.19) = 0.000% T HG3 LYS+ 99 - HB THR 39 7.95 +/- 0.97 0.058% * 0.1382% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - HB THR 39 11.15 +/- 1.11 0.005% * 0.2131% (0.53 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 17.32 +/- 0.58 0.000% * 0.3909% (0.97 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 39 17.53 +/- 0.45 0.000% * 0.1971% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB THR 39 16.95 +/- 0.98 0.000% * 0.1250% (0.31 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 22.43 +/- 0.65 0.000% * 0.3513% (0.87 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.27, 1.26, 21.81 ppm): 27 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 33.1: * O T HA THR 39 - QG2 THR 39 2.21 +/- 0.11 98.956% * 92.2518% (0.87 3.00 33.11) = 99.998% kept HB THR 77 - QB ALA 91 5.49 +/- 0.69 0.789% * 0.1761% (0.25 0.02 0.02) = 0.002% HA GLU- 79 - QG2 THR 23 7.02 +/- 0.58 0.113% * 0.3421% (0.48 0.02 0.02) = 0.000% HA SER 85 - QB ALA 91 7.36 +/- 0.85 0.092% * 0.1761% (0.25 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 91 10.35 +/- 0.65 0.011% * 0.2847% (0.40 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 39 11.11 +/- 0.40 0.007% * 0.4466% (0.63 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 91 11.42 +/- 0.82 0.007% * 0.2879% (0.41 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 10.79 +/- 0.68 0.009% * 0.1528% (0.22 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 13.06 +/- 0.30 0.002% * 0.3236% (0.46 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 15.57 +/- 2.27 0.003% * 0.2994% (0.42 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 13.23 +/- 0.89 0.003% * 0.2219% (0.31 0.02 0.02) = 0.000% T HB THR 77 - QG2 THR 23 12.79 +/- 0.45 0.003% * 0.2093% (0.30 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 13.81 +/- 0.38 0.002% * 0.2093% (0.30 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 17.17 +/- 0.47 0.000% * 0.4700% (0.66 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 14.83 +/- 0.29 0.001% * 0.1816% (0.26 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 15.98 +/- 0.95 0.001% * 0.2109% (0.30 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 21.08 +/- 0.40 0.000% * 0.6096% (0.86 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 18.56 +/- 0.37 0.000% * 0.2637% (0.37 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 19.84 +/- 0.36 0.000% * 0.3451% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 20.13 +/- 0.62 0.000% * 0.3383% (0.48 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 19.20 +/- 0.47 0.000% * 0.2506% (0.35 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 21.00 +/- 0.37 0.000% * 0.3730% (0.53 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 21.03 +/- 0.41 0.000% * 0.3730% (0.53 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 21.78 +/- 2.52 0.000% * 0.1680% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 24.98 +/- 0.42 0.000% * 0.6028% (0.85 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 23.35 +/- 0.76 0.000% * 0.2904% (0.41 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 33.55 +/- 2.00 0.000% * 0.1414% (0.20 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 390 (3.86, 1.26, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.77, residual support = 33.1: * O T HB THR 39 - QG2 THR 39 2.16 +/- 0.01 96.313% * 92.5664% (0.87 2.77 33.11) = 99.978% kept HB3 SER 37 - QG2 THR 39 4.09 +/- 0.24 2.250% * 0.6443% (0.84 0.02 2.92) = 0.016% HA ILE 89 - QB ALA 91 4.78 +/- 0.69 1.220% * 0.3042% (0.40 0.02 7.83) = 0.004% QB SER 13 - QG2 THR 39 11.64 +/- 2.57 0.127% * 0.6661% (0.87 0.02 0.02) = 0.001% HB3 SER 82 - QG2 THR 23 8.67 +/- 0.50 0.025% * 0.3129% (0.41 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 39 9.12 +/- 0.57 0.019% * 0.1665% (0.22 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 91 8.38 +/- 0.60 0.032% * 0.0973% (0.13 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 23 10.59 +/- 0.32 0.007% * 0.0934% (0.12 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 12.94 +/- 0.67 0.002% * 0.2633% (0.34 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 14.12 +/- 1.26 0.002% * 0.2039% (0.26 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 15.46 +/- 0.37 0.001% * 0.4319% (0.56 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 15.33 +/- 0.55 0.001% * 0.3615% (0.47 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 16.74 +/- 1.46 0.001% * 0.3738% (0.49 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 19.10 +/- 0.26 0.000% * 0.6443% (0.84 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 17.53 +/- 0.45 0.000% * 0.3746% (0.49 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 17.66 +/- 0.42 0.000% * 0.3615% (0.47 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 20.41 +/- 0.83 0.000% * 0.5576% (0.72 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 22.43 +/- 0.65 0.000% * 0.3152% (0.41 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 23 19.22 +/- 0.64 0.000% * 0.1156% (0.15 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 23.16 +/- 0.35 0.000% * 0.2423% (0.31 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 24.32 +/- 0.66 0.000% * 0.3042% (0.40 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 39 23.91 +/- 0.61 0.000% * 0.2060% (0.27 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 25.91 +/- 1.25 0.000% * 0.3145% (0.41 0.02 0.02) = 0.000% HA GLN 30 - QB ALA 91 20.75 +/- 0.55 0.000% * 0.0786% (0.10 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 391 (1.26, 1.26, 21.81 ppm): 3 diagonal assignments: * QG2 THR 39 - QG2 THR 39 (0.75) kept QB ALA 91 - QB ALA 91 (0.36) kept QG2 THR 23 - QG2 THR 23 (0.24) kept Peak 392 (4.40, 4.40, 56.43 ppm): 3 diagonal assignments: * HA LEU 40 - HA LEU 40 (1.00) kept HA GLU- 15 - HA GLU- 15 (0.76) kept HA ASN 35 - HA ASN 35 (0.14) kept Peak 393 (1.94, 4.40, 56.43 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 5.34, residual support = 104.4: * O T HB2 LEU 40 - HA LEU 40 2.75 +/- 0.23 94.663% * 97.4190% (1.00 5.34 104.36) = 99.992% kept HB3 GLU- 14 - HA GLU- 15 4.89 +/- 0.71 4.990% * 0.1436% (0.39 0.02 1.26) = 0.008% HB VAL 18 - HA GLU- 15 8.82 +/- 0.36 0.099% * 0.1006% (0.28 0.02 0.02) = 0.000% T HB2 LEU 40 - HA ASN 35 9.83 +/- 0.24 0.049% * 0.1368% (0.37 0.02 0.02) = 0.000% HB3 MET 96 - HA LEU 40 11.55 +/- 0.17 0.019% * 0.2921% (0.80 0.02 0.02) = 0.000% T HB2 LEU 67 - HA LEU 40 9.11 +/- 0.70 0.081% * 0.0563% (0.15 0.02 0.02) = 0.000% HG3 MET 11 - HA GLU- 15 13.18 +/- 2.17 0.038% * 0.0911% (0.25 0.02 0.02) = 0.000% T HB2 LEU 40 - HA GLU- 15 14.19 +/- 1.25 0.007% * 0.2950% (0.81 0.02 0.02) = 0.000% T HB2 LEU 67 - HA GLU- 15 11.13 +/- 1.00 0.031% * 0.0455% (0.12 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 40 13.58 +/- 1.29 0.008% * 0.1244% (0.34 0.02 0.02) = 0.000% HB3 MET 96 - HA ASN 35 15.00 +/- 0.45 0.004% * 0.1095% (0.30 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 18.22 +/- 2.14 0.002% * 0.1776% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 19.04 +/- 0.66 0.001% * 0.2362% (0.65 0.02 0.02) = 0.000% HB3 GLU- 14 - HA ASN 35 18.88 +/- 1.92 0.001% * 0.0666% (0.18 0.02 0.02) = 0.000% HB VAL 18 - HA ASN 35 17.74 +/- 1.21 0.002% * 0.0467% (0.13 0.02 0.02) = 0.000% T HB2 LEU 67 - HA ASN 35 15.57 +/- 0.60 0.003% * 0.0211% (0.06 0.02 0.02) = 0.000% HG3 MET 11 - HA LEU 40 24.02 +/- 3.86 0.001% * 0.1126% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 25.29 +/- 0.53 0.000% * 0.1789% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - HA ASN 35 23.36 +/- 3.91 0.001% * 0.0422% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 26.41 +/- 0.33 0.000% * 0.2213% (0.61 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA ASN 35 31.72 +/- 0.47 0.000% * 0.0830% (0.23 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.897, support = 5.22, residual support = 104.4: * O T HB3 LEU 40 - HA LEU 40 2.73 +/- 0.32 61.884% * 73.4547% (1.00 5.34 104.36) = 83.472% kept O T HG LEU 40 - HA LEU 40 3.00 +/- 0.15 37.900% * 23.7489% (0.38 4.60 104.36) = 16.528% kept HG LEU 67 - HA LEU 40 9.25 +/- 1.35 0.070% * 0.1339% (0.49 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ASN 35 9.82 +/- 0.45 0.027% * 0.1031% (0.37 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 15 12.24 +/- 2.37 0.023% * 0.1083% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 11.62 +/- 0.74 0.011% * 0.1170% (0.43 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 15 14.14 +/- 1.61 0.005% * 0.2224% (0.81 0.02 0.02) = 0.000% QG2 THR 26 - HA GLU- 15 10.91 +/- 0.66 0.016% * 0.0618% (0.22 0.02 0.02) = 0.000% T HG LEU 40 - HA ASN 35 10.25 +/- 0.37 0.022% * 0.0387% (0.14 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 14.47 +/- 0.51 0.003% * 0.2539% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 15 11.77 +/- 1.45 0.012% * 0.0495% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 40 13.19 +/- 1.29 0.007% * 0.0482% (0.18 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 40 13.90 +/- 0.37 0.004% * 0.0765% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 15.94 +/- 0.65 0.002% * 0.1447% (0.53 0.02 0.02) = 0.000% QG2 THR 26 - HA ASN 35 12.74 +/- 0.26 0.006% * 0.0287% (0.10 0.02 0.02) = 0.000% HG LEU 40 - HA GLU- 15 15.33 +/- 1.49 0.002% * 0.0835% (0.30 0.02 0.02) = 0.000% T HG LEU 115 - HA LEU 40 18.74 +/- 1.28 0.001% * 0.2539% (0.92 0.02 0.02) = 0.000% T HB3 LEU 115 - HA LEU 40 17.40 +/- 0.77 0.001% * 0.1032% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 35 15.89 +/- 1.03 0.002% * 0.0502% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 40 16.64 +/- 0.61 0.001% * 0.0612% (0.22 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 20.95 +/- 0.77 0.000% * 0.2053% (0.75 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ASN 35 18.71 +/- 0.69 0.001% * 0.0543% (0.20 0.02 0.02) = 0.000% QB ALA 120 - HA ASN 35 20.55 +/- 0.59 0.000% * 0.0952% (0.35 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 23.61 +/- 1.49 0.000% * 0.2053% (0.75 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 15 22.63 +/- 1.00 0.000% * 0.0835% (0.30 0.02 0.02) = 0.000% T HG LEU 115 - HA ASN 35 25.35 +/- 1.27 0.000% * 0.0952% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ASN 35 19.93 +/- 1.22 0.000% * 0.0181% (0.07 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ASN 35 23.76 +/- 0.86 0.000% * 0.0387% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 15 23.83 +/- 1.07 0.000% * 0.0390% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ASN 35 22.43 +/- 0.90 0.000% * 0.0230% (0.08 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.40, 1.94, 42.31 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.34, residual support = 104.4: * O T HA LEU 40 - HB2 LEU 40 2.75 +/- 0.23 97.109% * 97.7210% (1.00 5.34 104.36) = 99.997% kept HA LYS+ 99 - HB2 LEU 40 5.22 +/- 0.50 2.349% * 0.0912% (0.25 0.02 14.06) = 0.002% T HA ASN 35 - HB2 LEU 40 9.83 +/- 0.24 0.051% * 0.1373% (0.38 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 40 10.50 +/- 0.23 0.034% * 0.1373% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 40 11.95 +/- 1.05 0.020% * 0.1925% (0.53 0.02 0.02) = 0.000% T HA LEU 40 - HB2 LEU 67 9.11 +/- 0.70 0.083% * 0.0337% (0.09 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 40 14.19 +/- 1.25 0.008% * 0.3462% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 67 8.20 +/- 0.75 0.202% * 0.0127% (0.03 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 40 13.75 +/- 0.67 0.008% * 0.1373% (0.38 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 67 11.13 +/- 1.00 0.032% * 0.0319% (0.09 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 67 10.09 +/- 0.72 0.049% * 0.0177% (0.05 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 19.60 +/- 2.41 0.001% * 0.3462% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 18.47 +/- 0.71 0.001% * 0.3531% (0.97 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 67 12.27 +/- 0.51 0.014% * 0.0326% (0.09 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 18.79 +/- 0.74 0.001% * 0.1504% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 LEU 67 11.69 +/- 0.75 0.019% * 0.0084% (0.02 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 19.77 +/- 0.68 0.001% * 0.1641% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 67 14.20 +/- 0.54 0.006% * 0.0139% (0.04 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 67 17.43 +/- 1.73 0.002% * 0.0319% (0.09 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 67 15.35 +/- 0.65 0.004% * 0.0127% (0.03 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 67 15.57 +/- 0.60 0.003% * 0.0127% (0.03 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 67 16.42 +/- 0.42 0.002% * 0.0151% (0.04 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.961, support = 4.01, residual support = 103.9: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 81.575% * 66.8954% (1.00 4.00 104.36) = 94.068% kept O HG LEU 40 - HB2 LEU 40 2.50 +/- 0.27 11.422% * 27.8103% (0.38 4.43 104.36) = 5.475% kept O HG LEU 67 - HB2 LEU 67 2.71 +/- 0.24 6.891% * 3.8385% (0.04 5.12 60.46) = 0.456% HG LEU 67 - HB2 LEU 40 7.08 +/- 1.44 0.040% * 0.1628% (0.49 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 67 7.02 +/- 1.36 0.036% * 0.0308% (0.09 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 67 7.54 +/- 1.25 0.021% * 0.0116% (0.03 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 13.17 +/- 0.55 0.000% * 0.3088% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 67 8.05 +/- 0.55 0.010% * 0.0069% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 40 12.38 +/- 1.33 0.001% * 0.0586% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 15.96 +/- 0.86 0.000% * 0.1760% (0.53 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 17.79 +/- 1.39 0.000% * 0.3088% (0.92 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.86 +/- 0.69 0.001% * 0.0285% (0.09 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 40 14.85 +/- 0.55 0.000% * 0.0930% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 40 14.87 +/- 0.90 0.000% * 0.0745% (0.22 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 40 16.66 +/- 0.96 0.000% * 0.1255% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 67 12.43 +/- 0.81 0.001% * 0.0162% (0.05 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.39 +/- 1.50 0.000% * 0.0285% (0.09 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.62 +/- 1.12 0.000% * 0.0116% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 67 13.13 +/- 1.38 0.001% * 0.0054% (0.02 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 67 14.64 +/- 0.34 0.000% * 0.0086% (0.03 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 398 (4.40, 1.48, 42.31 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.34, residual support = 104.4: * O T HA LEU 40 - HB3 LEU 40 2.73 +/- 0.32 94.178% * 97.6616% (1.00 5.34 104.36) = 99.997% kept HA LYS+ 99 - HB3 LEU 40 5.16 +/- 0.86 2.563% * 0.0912% (0.25 0.02 14.06) = 0.003% HA ILE 56 - HB3 LEU 115 5.09 +/- 0.35 3.044% * 0.0176% (0.05 0.02 0.02) = 0.001% T HA ASN 35 - HB3 LEU 40 9.82 +/- 0.45 0.047% * 0.1373% (0.38 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 40 10.76 +/- 0.18 0.029% * 0.1373% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 40 12.03 +/- 1.04 0.018% * 0.1924% (0.53 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 40 14.14 +/- 1.61 0.009% * 0.3459% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 115 9.68 +/- 0.45 0.060% * 0.0414% (0.11 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 40 13.59 +/- 1.35 0.011% * 0.1373% (0.38 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 19.67 +/- 2.73 0.002% * 0.3459% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 18.22 +/- 0.86 0.001% * 0.3529% (0.97 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 115 11.40 +/- 0.44 0.022% * 0.0192% (0.05 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 18.46 +/- 0.64 0.001% * 0.1503% (0.41 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 115 13.68 +/- 0.59 0.007% * 0.0226% (0.06 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 19.36 +/- 0.69 0.001% * 0.1640% (0.45 0.02 0.02) = 0.000% T HA LEU 40 - HB3 LEU 115 17.40 +/- 0.77 0.002% * 0.0429% (0.12 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 115 17.78 +/- 0.88 0.002% * 0.0161% (0.04 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 115 22.63 +/- 1.00 0.000% * 0.0406% (0.11 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 115 18.38 +/- 0.68 0.001% * 0.0107% (0.03 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 115 23.76 +/- 0.86 0.000% * 0.0161% (0.04 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 115 29.30 +/- 1.29 0.000% * 0.0406% (0.11 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 115 26.50 +/- 0.85 0.000% * 0.0161% (0.04 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 399 (1.94, 1.48, 42.31 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 104.4: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.948% * 98.4582% (1.00 4.00 104.36) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 7.02 +/- 1.36 0.046% * 0.0760% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 40 12.19 +/- 0.31 0.001% * 0.3942% (0.80 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 12.54 +/- 1.75 0.001% * 0.1679% (0.34 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 17.70 +/- 2.55 0.000% * 0.2396% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 115 11.42 +/- 0.65 0.001% * 0.0462% (0.09 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.12 +/- 0.35 0.001% * 0.0350% (0.07 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 40 23.62 +/- 3.80 0.000% * 0.1519% (0.31 0.02 0.02) = 0.000% T HB2 LEU 40 - HB3 LEU 115 16.66 +/- 0.96 0.000% * 0.0578% (0.12 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 14.93 +/- 0.90 0.000% * 0.0197% (0.04 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.62 +/- 1.12 0.001% * 0.0089% (0.02 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.36 +/- 0.73 0.000% * 0.2986% (0.61 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 115 26.38 +/- 1.83 0.000% * 0.0281% (0.06 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 115 34.72 +/- 2.38 0.000% * 0.0178% (0.04 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.48, 1.48, 42.31 ppm): 2 diagonal assignments: * HB3 LEU 40 - HB3 LEU 40 (1.00) kept HB3 LEU 115 - HB3 LEU 115 (0.04) kept Peak 401 (4.88, 4.88, 60.22 ppm): 1 diagonal assignment: * HA VAL 41 - HA VAL 41 (1.00) kept Peak 402 (1.84, 4.88, 60.22 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 68.4: * O T HB VAL 41 - HA VAL 41 2.61 +/- 0.39 99.668% * 95.5774% (0.69 4.00 68.45) = 99.999% kept QB LYS+ 33 - HA VAL 41 8.02 +/- 0.40 0.158% * 0.2147% (0.31 0.02 0.02) = 0.000% HG12 ILE 103 - HA VAL 41 9.36 +/- 0.41 0.056% * 0.5811% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - HA VAL 41 10.14 +/- 0.24 0.040% * 0.2860% (0.41 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 11.54 +/- 0.18 0.019% * 0.3386% (0.49 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 11.53 +/- 0.59 0.016% * 0.3386% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 12.59 +/- 1.39 0.010% * 0.3660% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HA VAL 41 10.91 +/- 0.45 0.027% * 0.1218% (0.18 0.02 0.02) = 0.000% HG LEU 123 - HA VAL 41 17.34 +/- 1.08 0.002% * 0.6896% (0.99 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 23.00 +/- 0.27 0.000% * 0.6896% (0.99 0.02 0.02) = 0.000% HG2 PRO 93 - HA VAL 41 18.62 +/- 0.36 0.001% * 0.1735% (0.25 0.02 0.02) = 0.000% QB LYS+ 81 - HA VAL 41 18.72 +/- 0.37 0.001% * 0.1377% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - HA VAL 41 20.20 +/- 0.75 0.001% * 0.1735% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 23.64 +/- 0.67 0.000% * 0.3119% (0.45 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.03 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.78, residual support = 68.4: * O T QG1 VAL 41 - HA VAL 41 2.80 +/- 0.22 89.809% * 97.8585% (1.00 3.78 68.45) = 99.959% kept QG1 VAL 43 - HA VAL 41 4.59 +/- 0.22 4.720% * 0.4892% (0.95 0.02 2.94) = 0.026% QD2 LEU 73 - HA VAL 41 4.85 +/- 0.47 4.736% * 0.2318% (0.45 0.02 0.02) = 0.012% HG LEU 31 - HA VAL 41 7.48 +/- 1.18 0.443% * 0.3137% (0.61 0.02 0.02) = 0.002% T QG2 VAL 18 - HA VAL 41 9.40 +/- 0.64 0.080% * 0.3952% (0.76 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 41 8.72 +/- 0.61 0.123% * 0.1023% (0.20 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 41 9.26 +/- 0.45 0.078% * 0.1596% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 13.77 +/- 0.52 0.007% * 0.3345% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 41 15.48 +/- 0.27 0.003% * 0.1151% (0.22 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 404 (0.55, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.96, residual support = 68.4: * O T QG2 VAL 41 - HA VAL 41 2.51 +/- 0.32 98.044% * 98.7524% (1.00 3.96 68.45) = 99.991% kept QD2 LEU 98 - HA VAL 41 5.05 +/- 0.62 1.794% * 0.4723% (0.95 0.02 30.27) = 0.009% QD2 LEU 63 - HA VAL 41 8.22 +/- 1.04 0.150% * 0.3029% (0.61 0.02 0.02) = 0.000% QD1 LEU 80 - HA VAL 41 12.11 +/- 1.71 0.013% * 0.4723% (0.95 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.88, 1.84, 34.57 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.0, residual support = 68.4: * O T HA VAL 41 - HB VAL 41 2.61 +/- 0.39 99.982% * 99.3013% (0.69 4.00 68.45) = 100.000% kept HA HIS 122 - HB VAL 41 13.32 +/- 0.84 0.009% * 0.3976% (0.55 0.02 0.02) = 0.000% HA PHE 45 - HB VAL 41 12.99 +/- 0.23 0.009% * 0.3011% (0.42 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 406 (1.84, 1.84, 34.57 ppm): 1 diagonal assignment: * HB VAL 41 - HB VAL 41 (0.47) kept Peak 407 (0.76, 1.84, 34.57 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 3.55, residual support = 68.4: * O T QG1 VAL 41 - HB VAL 41 2.14 +/- 0.01 97.814% * 97.7206% (0.69 3.55 68.45) = 99.991% kept QG1 VAL 43 - HB VAL 41 4.50 +/- 0.24 1.193% * 0.5207% (0.65 0.02 2.94) = 0.006% QD2 LEU 73 - HB VAL 41 5.79 +/- 1.25 0.604% * 0.2468% (0.31 0.02 0.02) = 0.002% HG LEU 31 - HB VAL 41 6.34 +/- 1.02 0.322% * 0.3339% (0.42 0.02 0.02) = 0.001% T QD2 LEU 104 - HB VAL 41 8.09 +/- 1.08 0.044% * 0.1089% (0.14 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 10.85 +/- 0.94 0.007% * 0.4207% (0.52 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 41 10.02 +/- 1.35 0.013% * 0.1699% (0.21 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 14.27 +/- 0.54 0.001% * 0.3561% (0.44 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 41 16.15 +/- 0.54 0.001% * 0.1225% (0.15 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 408 (0.55, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.685, support = 3.84, residual support = 66.1: * O T QG2 VAL 41 - HB VAL 41 2.12 +/- 0.02 84.703% * 73.3103% (0.69 3.99 68.45) = 93.961% kept QD2 LEU 98 - HB VAL 41 3.55 +/- 1.09 15.280% * 26.1192% (0.65 1.50 30.27) = 6.039% kept QD2 LEU 63 - HB VAL 41 9.55 +/- 0.93 0.012% * 0.2229% (0.42 0.02 0.02) = 0.000% QD1 LEU 80 - HB VAL 41 11.70 +/- 1.71 0.005% * 0.3476% (0.65 0.02 0.02) = 0.000% Distance limit 3.17 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 = 3.96, residual support = 68.4: * O T HA VAL 41 - QG2 VAL 41 2.51 +/- 0.32 99.945% * 99.2935% (1.00 3.96 68.45) = 100.000% kept HA PHE 45 - QG2 VAL 41 9.70 +/- 0.27 0.041% * 0.3045% (0.61 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 41 11.82 +/- 0.73 0.014% * 0.4020% (0.80 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 410 (1.84, 0.55, 21.65 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 3.99, residual support = 68.4: * O T HB VAL 41 - QG2 VAL 41 2.12 +/- 0.02 99.605% * 95.5666% (0.69 3.99 68.45) = 99.998% kept HG12 ILE 103 - QG2 VAL 41 6.32 +/- 0.72 0.190% * 0.5825% (0.84 0.02 0.02) = 0.001% QB LYS+ 33 - QG2 VAL 41 6.57 +/- 0.35 0.118% * 0.2153% (0.31 0.02 0.02) = 0.000% HB ILE 103 - QG2 VAL 41 8.40 +/- 0.44 0.028% * 0.3395% (0.49 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 VAL 41 8.87 +/- 0.42 0.020% * 0.2867% (0.41 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 VAL 41 8.33 +/- 0.50 0.030% * 0.1221% (0.18 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 11.49 +/- 0.44 0.004% * 0.3395% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 12.98 +/- 1.07 0.002% * 0.3669% (0.53 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 16.23 +/- 0.87 0.001% * 0.6912% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 VAL 41 13.80 +/- 0.33 0.001% * 0.1380% (0.20 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 18.83 +/- 0.40 0.000% * 0.6912% (0.99 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 VAL 41 15.10 +/- 0.82 0.001% * 0.1739% (0.25 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 41 15.23 +/- 0.37 0.001% * 0.1739% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 19.93 +/- 0.58 0.000% * 0.3127% (0.45 0.02 0.02) = 0.000% Distance limit 2.81 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 = 0.992, support = 3.34, residual support = 59.6: * O T QG1 VAL 41 - QG2 VAL 41 2.08 +/- 0.03 71.524% * 64.3388% (1.00 3.55 68.45) = 86.481% kept QG1 VAL 43 - QG2 VAL 41 2.60 +/- 0.21 20.803% * 34.5042% (0.95 2.01 2.94) = 13.490% kept HG LEU 31 - QG2 VAL 41 4.00 +/- 0.89 5.108% * 0.2196% (0.61 0.02 0.02) = 0.021% QD2 LEU 73 - QG2 VAL 41 3.98 +/- 0.59 2.473% * 0.1624% (0.45 0.02 0.02) = 0.008% T QG2 VAL 18 - QG2 VAL 41 8.58 +/- 0.52 0.016% * 0.2767% (0.76 0.02 0.02) = 0.000% T QD2 LEU 104 - QG2 VAL 41 7.38 +/- 0.62 0.044% * 0.0717% (0.20 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 41 7.84 +/- 0.50 0.027% * 0.1118% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 10.99 +/- 0.44 0.003% * 0.2343% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 41 13.07 +/- 0.36 0.001% * 0.0806% (0.22 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.55, 0.55, 21.65 ppm): 1 diagonal assignment: * QG2 VAL 41 - QG2 VAL 41 (1.00) kept Peak 413 (4.44, 4.44, 60.39 ppm): 2 diagonal assignments: * HA VAL 42 - HA VAL 42 (1.00) kept HA PHE 55 - HA PHE 55 (0.13) kept Peak 414 (1.39, 4.44, 60.39 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 4.22, residual support = 88.8: * O T HB VAL 42 - HA VAL 42 2.98 +/- 0.14 96.075% * 95.0328% (0.87 4.22 88.85) = 99.985% kept QB LEU 98 - HA VAL 42 5.49 +/- 0.25 2.664% * 0.3967% (0.76 0.02 0.65) = 0.012% HB3 LEU 73 - HA VAL 42 8.00 +/- 0.80 0.338% * 0.4156% (0.80 0.02 0.84) = 0.002% HG3 LYS+ 106 - HA VAL 42 8.52 +/- 1.06 0.295% * 0.2939% (0.57 0.02 0.02) = 0.001% T HB2 LYS+ 112 - HA PHE 55 7.45 +/- 0.71 0.500% * 0.0839% (0.16 0.02 0.86) = 0.000% HG3 LYS+ 33 - HA VAL 42 12.69 +/- 0.37 0.017% * 0.4791% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA VAL 42 11.72 +/- 0.95 0.031% * 0.2327% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA VAL 42 11.84 +/- 0.46 0.026% * 0.2526% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 13.26 +/- 0.67 0.013% * 0.3967% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 13.81 +/- 0.61 0.010% * 0.4502% (0.87 0.02 0.02) = 0.000% HB2 LEU 80 - HA VAL 42 13.87 +/- 0.96 0.010% * 0.1602% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 14.94 +/- 0.99 0.007% * 0.1060% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 20.02 +/- 2.05 0.001% * 0.5009% (0.97 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 18.86 +/- 0.35 0.002% * 0.3565% (0.69 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 17.70 +/- 0.42 0.002% * 0.1060% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 17.57 +/- 0.48 0.002% * 0.0595% (0.11 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 20.19 +/- 0.44 0.001% * 0.0978% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 19.59 +/- 0.82 0.001% * 0.0692% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 19.03 +/- 1.09 0.002% * 0.0548% (0.11 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 21.35 +/- 0.40 0.001% * 0.0934% (0.18 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 55 22.88 +/- 1.27 0.001% * 0.0377% (0.07 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 27.91 +/- 1.12 0.000% * 0.1179% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 29.12 +/- 0.45 0.000% * 0.1128% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 29.35 +/- 0.82 0.000% * 0.0934% (0.18 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 415 (0.37, 4.44, 60.39 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 88.9: * O T QG1 VAL 42 - HA VAL 42 2.43 +/- 0.11 98.916% * 98.6947% (0.97 4.00 88.85) = 99.999% kept HG2 LYS+ 112 - HA PHE 55 5.43 +/- 0.43 0.940% * 0.0827% (0.16 0.02 0.86) = 0.001% T QB ALA 64 - HA VAL 42 7.68 +/- 0.35 0.108% * 0.1012% (0.20 0.02 0.02) = 0.000% T QB ALA 47 - HA PHE 55 9.93 +/- 0.55 0.023% * 0.1201% (0.23 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.54 +/- 0.10 0.002% * 0.5102% (1.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 13.13 +/- 0.34 0.004% * 0.1161% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 17.36 +/- 1.06 0.001% * 0.3512% (0.69 0.02 0.02) = 0.000% T QB ALA 64 - HA PHE 55 12.60 +/- 0.36 0.005% * 0.0238% (0.05 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 416 (0.15, 4.44, 60.39 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 88.9: * O T QG2 VAL 42 - HA VAL 42 2.36 +/- 0.26 99.846% * 99.3871% (0.80 4.00 88.85) = 99.999% kept QG2 VAL 75 - HA VAL 42 7.59 +/- 0.41 0.150% * 0.4015% (0.65 0.02 0.02) = 0.001% T QG2 VAL 42 - HA PHE 55 15.08 +/- 0.55 0.002% * 0.1170% (0.19 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 15.99 +/- 0.62 0.002% * 0.0945% (0.15 0.02 0.02) = 0.000% Distance limit 3.50 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 = 4.22, residual support = 88.9: * O T HA VAL 42 - HB VAL 42 2.98 +/- 0.14 98.754% * 97.3470% (0.87 4.22 88.85) = 99.998% kept T HA PHE 55 - HB2 LYS+ 112 7.45 +/- 0.71 0.514% * 0.1843% (0.35 0.02 0.86) = 0.001% HA ALA 110 - HB2 LYS+ 112 6.99 +/- 0.27 0.624% * 0.0905% (0.17 0.02 0.02) = 0.001% HA GLN 17 - HB VAL 42 10.31 +/- 0.60 0.065% * 0.2797% (0.53 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 13.36 +/- 0.34 0.013% * 0.2426% (0.46 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 14.65 +/- 0.37 0.007% * 0.2797% (0.53 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 14.56 +/- 0.43 0.007% * 0.1712% (0.32 0.02 0.02) = 0.000% HA ALA 110 - HB VAL 42 14.59 +/- 0.34 0.007% * 0.1282% (0.24 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 17.70 +/- 0.42 0.002% * 0.2611% (0.49 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 18.86 +/- 0.35 0.002% * 0.3255% (0.61 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 42 17.46 +/- 0.65 0.003% * 0.1731% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HB2 LYS+ 112 19.25 +/- 0.79 0.001% * 0.1222% (0.23 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 23.02 +/- 0.64 0.000% * 0.1974% (0.37 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 33.14 +/- 0.43 0.000% * 0.1974% (0.37 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.774, support = 4.61, residual support = 111.1: * O T QG1 VAL 42 - HB VAL 42 2.13 +/- 0.01 81.420% * 54.9854% (0.84 4.22 88.85) = 84.765% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.75 +/- 0.13 18.248% * 44.0948% (0.42 6.74 235.13) = 15.235% kept QB ALA 64 - HB VAL 42 5.47 +/- 0.44 0.327% * 0.0534% (0.17 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 12.54 +/- 0.63 0.002% * 0.1901% (0.61 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 13.87 +/- 0.34 0.001% * 0.1838% (0.59 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 14.97 +/- 0.27 0.001% * 0.2693% (0.87 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 17.16 +/- 1.09 0.000% * 0.1854% (0.60 0.02 0.02) = 0.000% QB ALA 64 - HB2 LYS+ 112 15.59 +/- 0.42 0.001% * 0.0377% (0.12 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 420 (0.15, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.695, support = 4.18, residual support = 88.9: * O T QG2 VAL 42 - HB VAL 42 2.13 +/- 0.01 99.970% * 99.0118% (0.69 4.18 88.85) = 100.000% kept QG2 VAL 75 - HB VAL 42 8.37 +/- 0.45 0.029% * 0.3831% (0.56 0.02 0.02) = 0.000% T QG2 VAL 42 - HB2 LYS+ 112 15.45 +/- 0.47 0.001% * 0.3347% (0.49 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 17.98 +/- 0.55 0.000% * 0.2704% (0.40 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 422 (1.39, 0.37, 21.48 ppm): 24 chemical-shift based assignments, quality = 0.837, support = 4.22, residual support = 88.9: * O T HB VAL 42 - QG1 VAL 42 2.13 +/- 0.01 99.678% * 92.4848% (0.84 4.22 88.85) = 99.999% kept QB LEU 98 - QG1 VAL 42 6.70 +/- 0.28 0.108% * 0.3860% (0.74 0.02 0.65) = 0.000% HB3 LEU 73 - QG1 VAL 42 7.15 +/- 0.59 0.080% * 0.4045% (0.77 0.02 0.84) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 7.77 +/- 0.86 0.059% * 0.2860% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 9.39 +/- 0.62 0.015% * 0.4382% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 9.23 +/- 0.52 0.016% * 0.2459% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 9.30 +/- 0.69 0.016% * 0.2265% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 12.06 +/- 0.43 0.003% * 0.4663% (0.89 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 10.73 +/- 0.52 0.006% * 0.2123% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 13.04 +/- 0.69 0.002% * 0.3860% (0.74 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB ALA 47 12.54 +/- 0.63 0.003% * 0.2996% (0.57 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 47 11.59 +/- 1.01 0.005% * 0.1346% (0.26 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 13.30 +/- 0.38 0.002% * 0.3493% (0.67 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 13.87 +/- 0.34 0.001% * 0.3470% (0.66 0.02 0.02) = 0.000% HB2 LEU 80 - QG1 VAL 42 12.40 +/- 0.87 0.003% * 0.1559% (0.30 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 14.97 +/- 0.27 0.001% * 0.3784% (0.72 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 16.66 +/- 1.50 0.001% * 0.4875% (0.93 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 16.35 +/- 0.81 0.001% * 0.3784% (0.72 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 16.04 +/- 0.24 0.001% * 0.3334% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 15.55 +/- 0.95 0.001% * 0.2470% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 18.97 +/- 0.82 0.000% * 0.1956% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 22.36 +/- 0.58 0.000% * 0.4027% (0.77 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 22.88 +/- 1.18 0.000% * 0.4210% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 23.00 +/- 0.66 0.000% * 0.3334% (0.64 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 423 (0.37, 0.37, 21.48 ppm): 2 diagonal assignments: * QG1 VAL 42 - QG1 VAL 42 (0.93) kept QB ALA 47 - QB ALA 47 (0.83) kept Peak 424 (0.15, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 88.9: * O T QG2 VAL 42 - QG1 VAL 42 2.08 +/- 0.03 99.882% * 98.8293% (0.77 4.00 88.85) = 100.000% kept QG2 VAL 75 - QG1 VAL 42 6.67 +/- 0.47 0.101% * 0.3992% (0.62 0.02 0.02) = 0.000% QG2 VAL 75 - QB ALA 47 8.97 +/- 0.35 0.016% * 0.3448% (0.54 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 13.12 +/- 0.49 0.002% * 0.4267% (0.67 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.44, 0.15, 20.83 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 88.9: * O T HA VAL 42 - QG2 VAL 42 2.36 +/- 0.26 99.925% * 98.5422% (0.80 4.00 88.85) = 100.000% kept HA GLN 17 - QG2 VAL 42 9.94 +/- 0.71 0.043% * 0.2988% (0.49 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 42 12.03 +/- 0.63 0.012% * 0.2592% (0.42 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 12.11 +/- 0.45 0.007% * 0.2988% (0.49 0.02 0.02) = 0.000% HA ALA 110 - QG2 VAL 42 12.18 +/- 0.48 0.008% * 0.1370% (0.22 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 15.08 +/- 0.55 0.002% * 0.2790% (0.45 0.02 0.02) = 0.000% HA GLN 90 - QG2 VAL 42 15.07 +/- 0.72 0.003% * 0.1849% (0.30 0.02 0.02) = 0.000% Distance limit 3.30 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 = 4.18, residual support = 88.9: * O T HB VAL 42 - QG2 VAL 42 2.13 +/- 0.01 99.539% * 95.9820% (0.69 4.18 88.85) = 99.998% kept QB LEU 98 - QG2 VAL 42 5.69 +/- 0.52 0.310% * 0.4050% (0.61 0.02 0.65) = 0.001% HB3 LEU 73 - QG2 VAL 42 8.05 +/- 0.77 0.044% * 0.4244% (0.64 0.02 0.84) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 7.91 +/- 0.98 0.050% * 0.3000% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 8.82 +/- 1.29 0.027% * 0.2376% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 10.15 +/- 0.55 0.009% * 0.4597% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 10.74 +/- 0.77 0.007% * 0.4892% (0.74 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 11.65 +/- 0.91 0.004% * 0.4050% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 10.91 +/- 0.77 0.006% * 0.2580% (0.39 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 16.24 +/- 1.93 0.001% * 0.5115% (0.77 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 VAL 42 13.70 +/- 1.01 0.002% * 0.1636% (0.25 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 15.45 +/- 0.47 0.001% * 0.3640% (0.55 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.37, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 88.9: * O T QG1 VAL 42 - QG2 VAL 42 2.08 +/- 0.03 99.624% * 99.0341% (0.77 4.00 88.85) = 100.000% kept QB ALA 64 - QG2 VAL 42 5.61 +/- 0.61 0.373% * 0.1015% (0.16 0.02 0.02) = 0.000% T QB ALA 47 - QG2 VAL 42 13.12 +/- 0.49 0.002% * 0.5120% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 112 - QG2 VAL 42 14.15 +/- 1.01 0.001% * 0.3524% (0.55 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.15, 0.15, 20.83 ppm): 1 diagonal assignment: * QG2 VAL 42 - QG2 VAL 42 (0.64) kept Peak 429 (4.67, 4.67, 60.29 ppm): 1 diagonal assignment: * HA VAL 43 - HA VAL 43 (1.00) kept Peak 430 (1.77, 4.67, 60.29 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.7: * O T HB VAL 43 - HA VAL 43 3.00 +/- 0.02 99.962% * 98.4444% (0.97 3.30 60.68) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 12.94 +/- 0.42 0.016% * 0.6172% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 13.12 +/- 0.71 0.015% * 0.3254% (0.53 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 15.01 +/- 0.62 0.007% * 0.6131% (0.99 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 431 (0.76, 4.67, 60.29 ppm): 9 chemical-shift based assignments, quality = 0.885, support = 4.31, residual support = 58.9: * O T QG1 VAL 43 - HA VAL 43 2.53 +/- 0.13 75.456% * 89.4678% (0.90 4.42 60.68) = 96.933% kept QD2 LEU 73 - HA VAL 43 4.14 +/- 1.35 23.977% * 8.9021% (0.53 0.75 4.27) = 3.065% kept QG2 VAL 18 - HA VAL 43 6.69 +/- 0.67 0.253% * 0.3099% (0.69 0.02 0.02) = 0.001% QG1 VAL 41 - HA VAL 43 7.38 +/- 0.28 0.123% * 0.4472% (0.99 0.02 2.94) = 0.001% HG LEU 31 - HA VAL 43 8.54 +/- 1.19 0.078% * 0.3099% (0.69 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 43 8.46 +/- 0.46 0.066% * 0.2555% (0.57 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 43 9.16 +/- 0.31 0.032% * 0.1125% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 43 11.58 +/- 0.27 0.008% * 0.1255% (0.28 0.02 0.02) = 0.000% QD2 LEU 104 - HA VAL 43 11.77 +/- 0.48 0.007% * 0.0696% (0.15 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 432 (0.06, 4.67, 60.29 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 60.7: * O T QG2 VAL 43 - HA VAL 43 2.25 +/- 0.12 99.603% * 99.0348% (0.69 3.00 60.68) = 99.997% kept T QD2 LEU 31 - HA VAL 43 6.00 +/- 0.79 0.335% * 0.6979% (0.73 0.02 0.02) = 0.002% QG2 VAL 83 - HA VAL 43 7.84 +/- 0.64 0.062% * 0.2672% (0.28 0.02 0.02) = 0.000% Distance limit 5.43 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.67, 1.77, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.7: * O T HA VAL 43 - HB VAL 43 3.00 +/- 0.02 99.927% * 98.8491% (0.97 3.30 60.68) = 100.000% kept HA HIS 22 - HB VAL 43 12.13 +/- 0.71 0.025% * 0.4799% (0.77 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 43 10.98 +/- 0.48 0.044% * 0.1334% (0.21 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 16.23 +/- 0.44 0.004% * 0.5375% (0.87 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 434 (1.77, 1.77, 34.62 ppm): 1 diagonal assignment: * HB VAL 43 - HB VAL 43 (0.93) kept Peak 435 (0.76, 1.77, 34.62 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 3.78, residual support = 60.7: * O T QG1 VAL 43 - HB VAL 43 2.12 +/- 0.02 99.097% * 97.6168% (0.87 3.78 60.68) = 99.997% kept QD2 LEU 73 - HB VAL 43 5.94 +/- 1.37 0.756% * 0.3029% (0.51 0.02 4.27) = 0.002% T QG1 VAL 41 - HB VAL 43 7.36 +/- 0.36 0.060% * 0.5707% (0.96 0.02 2.94) = 0.000% HG LEU 31 - HB VAL 43 8.16 +/- 0.70 0.036% * 0.3955% (0.66 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 43 9.06 +/- 0.63 0.018% * 0.3955% (0.66 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 9.06 +/- 0.40 0.017% * 0.3260% (0.55 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 43 10.96 +/- 0.45 0.005% * 0.1436% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 43 11.57 +/- 0.28 0.004% * 0.1601% (0.27 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 43 10.93 +/- 0.55 0.006% * 0.0888% (0.15 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.06, 1.77, 34.62 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.7: * O T QG2 VAL 43 - HB VAL 43 2.13 +/- 0.01 99.605% * 98.9997% (0.66 2.89 60.68) = 99.998% kept T QD2 LEU 31 - HB VAL 43 5.98 +/- 0.26 0.212% * 0.7233% (0.70 0.02 0.02) = 0.002% QG2 VAL 83 - HB VAL 43 6.24 +/- 0.50 0.183% * 0.2770% (0.27 0.02 0.02) = 0.001% Distance limit 2.94 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 = 4.42, residual support = 60.7: * O T HA VAL 43 - QG1 VAL 43 2.53 +/- 0.13 99.826% * 99.1390% (0.90 4.42 60.68) = 100.000% kept HA LEU 71 - QG1 VAL 43 7.62 +/- 0.57 0.139% * 0.0998% (0.20 0.02 0.02) = 0.000% HA HIS 22 - QG1 VAL 43 10.05 +/- 0.87 0.027% * 0.3590% (0.72 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 12.17 +/- 0.42 0.008% * 0.4021% (0.80 0.02 0.02) = 0.000% Distance limit 3.38 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 = 3.78, residual support = 60.7: * O T HB VAL 43 - QG1 VAL 43 2.12 +/- 0.02 99.981% * 98.6401% (0.87 3.78 60.68) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 9.41 +/- 0.44 0.014% * 0.5395% (0.89 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 12.54 +/- 0.43 0.002% * 0.5359% (0.89 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 12.69 +/- 0.87 0.002% * 0.2845% (0.47 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 439 (0.76, 0.76, 21.16 ppm): 1 diagonal assignment: * QG1 VAL 43 - QG1 VAL 43 (0.80) kept Peak 440 (0.06, 0.76, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 3.9, residual support = 60.7: * O T QG2 VAL 43 - QG1 VAL 43 2.07 +/- 0.04 93.601% * 99.2568% (0.62 3.91 60.68) = 99.964% kept T QD2 LEU 31 - QG1 VAL 43 3.41 +/- 0.35 5.989% * 0.5374% (0.65 0.02 0.02) = 0.035% QG2 VAL 83 - QG1 VAL 43 5.24 +/- 0.44 0.410% * 0.2058% (0.25 0.02 0.02) = 0.001% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 442 (1.77, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.7: * O T HB VAL 43 - QG2 VAL 43 2.13 +/- 0.01 99.760% * 97.5454% (0.66 2.89 60.68) = 99.999% kept T HB VAL 43 - QD2 LEU 31 5.98 +/- 0.26 0.212% * 0.1934% (0.19 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 43 10.64 +/- 0.43 0.007% * 0.6924% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 9.71 +/- 0.63 0.012% * 0.2000% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 43 11.92 +/- 0.39 0.003% * 0.6971% (0.69 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 12.34 +/- 0.74 0.003% * 0.3676% (0.36 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 14.04 +/- 0.58 0.001% * 0.1987% (0.20 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 13.23 +/- 0.94 0.002% * 0.1055% (0.10 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 443 (0.76, 0.06, 21.48 ppm): 18 chemical-shift based assignments, quality = 0.5, support = 4.27, residual support = 97.2: * O T QG1 VAL 43 - QG2 VAL 43 2.07 +/- 0.04 44.336% * 67.9904% (0.62 3.91 60.68) = 76.367% kept O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.02 38.547% * 22.4618% (0.14 5.87 232.04) = 21.935% kept QD2 LEU 73 - QG2 VAL 43 3.96 +/- 1.29 8.637% * 7.6606% (0.36 0.75 4.27) = 1.676% QG1 VAL 41 - QD2 LEU 31 3.35 +/- 0.61 3.968% * 0.1104% (0.20 0.02 0.02) = 0.011% T QG1 VAL 43 - QD2 LEU 31 3.41 +/- 0.35 2.666% * 0.0999% (0.18 0.02 0.02) = 0.007% QD2 LEU 73 - QD2 LEU 31 3.89 +/- 0.55 1.535% * 0.0586% (0.10 0.02 1.30) = 0.002% T HG LEU 31 - QG2 VAL 43 6.21 +/- 0.95 0.092% * 0.2667% (0.47 0.02 0.02) = 0.001% QG1 VAL 41 - QG2 VAL 43 6.73 +/- 0.33 0.038% * 0.3848% (0.68 0.02 2.94) = 0.000% QG2 VAL 18 - QG2 VAL 43 6.70 +/- 0.66 0.049% * 0.2667% (0.47 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 43 6.49 +/- 0.38 0.053% * 0.2198% (0.39 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 43 7.86 +/- 0.28 0.015% * 0.0968% (0.17 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 31 6.66 +/- 0.30 0.042% * 0.0278% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 8.98 +/- 0.64 0.007% * 0.0765% (0.14 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.20 +/- 0.32 0.003% * 0.1080% (0.19 0.02 0.02) = 0.000% QD2 LEU 104 - QG2 VAL 43 10.57 +/- 0.43 0.003% * 0.0599% (0.11 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 10.89 +/- 0.54 0.002% * 0.0631% (0.11 0.02 0.02) = 0.000% QD2 LEU 104 - QD2 LEU 31 9.34 +/- 0.61 0.006% * 0.0172% (0.03 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 14.41 +/- 0.44 0.000% * 0.0310% (0.05 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.06, 0.06, 21.48 ppm): 2 diagonal assignments: * QG2 VAL 43 - QG2 VAL 43 (0.47) kept QD2 LEU 31 - QD2 LEU 31 (0.14) kept Peak 445 (4.29, 4.29, 51.33 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (1.00) kept Peak 446 (2.27, 4.29, 51.33 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 34.9: * O T HB2 ASP- 44 - HA ASP- 44 2.88 +/- 0.21 99.630% * 95.9640% (1.00 2.68 34.91) = 99.997% kept HB3 PHE 72 - HA ASP- 44 7.99 +/- 0.88 0.273% * 0.7022% (0.98 0.02 0.02) = 0.002% QG GLN 90 - HA ASP- 44 10.87 +/- 0.58 0.040% * 0.6777% (0.95 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 44 11.35 +/- 0.75 0.030% * 0.4635% (0.65 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 15.41 +/- 0.84 0.005% * 0.7022% (0.98 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 17.37 +/- 1.51 0.003% * 0.7148% (1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 44 12.55 +/- 0.46 0.016% * 0.1418% (0.20 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 44 17.54 +/- 0.53 0.002% * 0.1992% (0.28 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 25.42 +/- 2.52 0.000% * 0.4345% (0.61 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.34, 4.29, 51.33 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 34.9: * O T HB3 ASP- 44 - HA ASP- 44 2.35 +/- 0.13 99.498% * 95.3757% (1.00 3.31 34.91) = 99.998% kept HB3 PRO 93 - HA ASP- 44 6.43 +/- 0.48 0.261% * 0.4405% (0.76 0.02 0.02) = 0.001% HB2 LEU 63 - HA ASP- 44 7.25 +/- 0.50 0.143% * 0.5649% (0.98 0.02 0.02) = 0.001% T QB ALA 84 - HA ASP- 44 8.79 +/- 0.26 0.040% * 0.4615% (0.80 0.02 0.02) = 0.000% HG LEU 98 - HA ASP- 44 10.08 +/- 1.24 0.020% * 0.5169% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 11.14 +/- 0.80 0.010% * 0.5320% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASP- 44 10.43 +/- 1.28 0.020% * 0.1283% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 13.25 +/- 0.37 0.003% * 0.4185% (0.73 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 14.51 +/- 0.85 0.002% * 0.4615% (0.80 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 17.64 +/- 0.48 0.001% * 0.5562% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 15.68 +/- 0.34 0.001% * 0.2584% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASP- 44 14.91 +/- 0.40 0.002% * 0.0889% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ASP- 44 20.77 +/- 0.34 0.000% * 0.1966% (0.34 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.29, 2.27, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 34.9: * O T HA ASP- 44 - HB2 ASP- 44 2.88 +/- 0.21 99.497% * 95.0638% (1.00 2.68 34.91) = 99.999% kept HA ALA 57 - HB2 ASP- 44 7.23 +/- 0.51 0.451% * 0.1243% (0.18 0.02 0.02) = 0.001% HB THR 77 - HB2 ASP- 44 12.16 +/- 0.47 0.019% * 0.7034% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 13.66 +/- 0.45 0.009% * 0.6713% (0.95 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 16.09 +/- 0.39 0.003% * 0.7034% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 15.08 +/- 0.65 0.005% * 0.4305% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 15.09 +/- 0.73 0.005% * 0.2918% (0.41 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 16.18 +/- 0.65 0.003% * 0.3734% (0.53 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ASP- 44 17.82 +/- 1.49 0.003% * 0.2664% (0.38 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 17.48 +/- 0.36 0.002% * 0.3182% (0.45 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 23.96 +/- 2.08 0.000% * 0.3454% (0.49 0.02 0.02) = 0.000% T HA MET 11 - HB2 ASP- 44 26.81 +/- 2.44 0.000% * 0.7081% (1.00 0.02 0.02) = 0.000% Distance limit 3.92 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 = 2.29, residual support = 34.9: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.876% * 93.4483% (1.00 2.29 34.91) = 99.999% kept HB2 LEU 63 - HB2 ASP- 44 6.00 +/- 0.89 0.093% * 0.8004% (0.98 0.02 0.02) = 0.001% HB3 PRO 93 - HB2 ASP- 44 7.47 +/- 0.90 0.024% * 0.6240% (0.76 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 10.29 +/- 0.33 0.002% * 0.6539% (0.80 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 11.58 +/- 1.43 0.002% * 0.7323% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 11.99 +/- 0.87 0.001% * 0.7538% (0.92 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 15.04 +/- 1.08 0.000% * 0.6539% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 ASP- 44 12.71 +/- 1.24 0.001% * 0.1818% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 15.19 +/- 0.61 0.000% * 0.5930% (0.73 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 17.36 +/- 0.62 0.000% * 0.7880% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 16.18 +/- 0.58 0.000% * 0.3661% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 44 15.64 +/- 0.77 0.000% * 0.1260% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 ASP- 44 20.99 +/- 0.66 0.000% * 0.2785% (0.34 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.29, 1.34, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 34.9: * O T HA ASP- 44 - HB3 ASP- 44 2.35 +/- 0.13 99.802% * 95.9665% (1.00 3.31 34.91) = 100.000% kept HA ALA 57 - HB3 ASP- 44 6.95 +/- 0.36 0.183% * 0.1016% (0.18 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 44 12.33 +/- 0.46 0.006% * 0.5748% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 13.11 +/- 0.48 0.003% * 0.5486% (0.95 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 16.05 +/- 0.34 0.001% * 0.5748% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 15.86 +/- 0.62 0.001% * 0.3517% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 14.91 +/- 0.46 0.002% * 0.2384% (0.41 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 16.30 +/- 0.37 0.001% * 0.3051% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 17.45 +/- 0.33 0.001% * 0.2600% (0.45 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 44 18.88 +/- 1.36 0.000% * 0.2176% (0.38 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 27.79 +/- 2.20 0.000% * 0.5786% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 24.96 +/- 1.96 0.000% * 0.2823% (0.49 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 452 (2.27, 1.34, 38.87 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.29, residual support = 34.9: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.959% * 95.3083% (1.00 2.29 34.91) = 100.000% kept HB3 PHE 72 - HB3 ASP- 44 6.85 +/- 0.77 0.036% * 0.8163% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 44 10.25 +/- 0.84 0.003% * 0.5388% (0.65 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 12.65 +/- 0.52 0.001% * 0.7878% (0.95 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 14.48 +/- 0.75 0.000% * 0.8163% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 16.38 +/- 1.58 0.000% * 0.8310% (1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 44 13.46 +/- 0.72 0.001% * 0.1648% (0.20 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 44 18.28 +/- 0.50 0.000% * 0.2316% (0.28 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 24.49 +/- 2.48 0.000% * 0.5051% (0.61 0.02 0.02) = 0.000% Distance limit 2.78 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 3.07 +/- 0.01 99.715% * 99.2086% (1.00 3.31 77.28) = 99.999% kept HB2 CYS 21 - HA PHE 45 8.35 +/- 0.66 0.277% * 0.2248% (0.38 0.02 0.02) = 0.001% QE LYS+ 111 - HA PHE 45 15.06 +/- 0.39 0.007% * 0.5666% (0.95 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 456 (2.42, 4.86, 58.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.3: * O T HB3 PHE 45 - HA PHE 45 2.64 +/- 0.03 99.962% * 98.3890% (1.00 4.00 77.28) = 100.000% kept HB VAL 107 - HA PHE 45 10.86 +/- 0.28 0.021% * 0.3760% (0.76 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 13.67 +/- 0.55 0.005% * 0.4919% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 13.41 +/- 0.56 0.006% * 0.2395% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 18.38 +/- 0.70 0.001% * 0.3182% (0.65 0.02 0.02) = 0.000% HB3 ASP- 62 - HA PHE 45 14.48 +/- 0.65 0.004% * 0.0759% (0.15 0.02 0.02) = 0.000% QG GLN 32 - HA PHE 45 17.18 +/- 1.10 0.001% * 0.1095% (0.22 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 457 (4.86, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.3: * O T HA PHE 45 - HB2 PHE 45 3.07 +/- 0.01 99.983% * 99.4859% (1.00 3.31 77.28) = 100.000% kept HA VAL 41 - HB2 PHE 45 13.43 +/- 0.17 0.014% * 0.3643% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HB2 PHE 45 17.86 +/- 0.35 0.003% * 0.1498% (0.25 0.02 0.02) = 0.000% Distance limit 3.87 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 99.992% * 98.0611% (1.00 3.31 77.28) = 100.000% kept HB VAL 107 - HB2 PHE 45 8.79 +/- 0.28 0.006% * 0.4525% (0.76 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 12.60 +/- 0.51 0.001% * 0.5921% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 12.70 +/- 0.47 0.001% * 0.2882% (0.49 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 PHE 45 14.68 +/- 0.71 0.000% * 0.0914% (0.15 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 20.18 +/- 0.65 0.000% * 0.3830% (0.65 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 45 18.36 +/- 1.17 0.000% * 0.1318% (0.22 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 460 (4.86, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.3: * O T HA PHE 45 - HB3 PHE 45 2.64 +/- 0.03 99.996% * 99.5739% (1.00 4.00 77.28) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.35 +/- 0.11 0.004% * 0.3020% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HB3 PHE 45 19.45 +/- 0.36 0.001% * 0.1241% (0.25 0.02 0.02) = 0.000% Distance limit 3.68 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 99.997% * 99.2086% (1.00 3.31 77.28) = 100.000% kept HB2 CYS 21 - HB3 PHE 45 10.32 +/- 0.57 0.003% * 0.2248% (0.38 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 PHE 45 13.71 +/- 0.52 0.000% * 0.5666% (0.95 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 462 (2.42, 2.42, 39.30 ppm): 1 diagonal assignment: * HB3 PHE 45 - HB3 PHE 45 (1.00) kept Peak 463 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA THR 46 - HA THR 46 (1.00) kept HA SER 37 - HA SER 37 (0.98) kept HA SER 13 - HA SER 13 (0.39) kept Peak 464 (3.44, 4.42, 58.68 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - HA THR 46 2.57 +/- 0.08 99.992% * 96.3986% (1.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - HA THR 46 13.03 +/- 0.32 0.006% * 0.4158% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 18.13 +/- 0.94 0.001% * 0.5711% (0.89 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 18.46 +/- 0.33 0.001% * 0.5764% (0.90 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 23.13 +/- 1.74 0.000% * 0.3488% (0.54 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 25.48 +/- 0.59 0.000% * 0.6368% (0.99 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 23.83 +/- 1.23 0.000% * 0.3890% (0.61 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 30.22 +/- 0.44 0.000% * 0.4119% (0.64 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 32.34 +/- 1.24 0.000% * 0.2516% (0.39 0.02 0.02) = 0.000% Distance limit 3.26 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 3.17 +/- 0.17 98.768% * 92.3982% (1.00 3.00 34.52) = 99.994% kept QG1 VAL 41 - HA SER 37 7.93 +/- 0.28 0.425% * 0.3948% (0.64 0.02 0.02) = 0.002% QG2 VAL 18 - HA THR 46 9.14 +/- 0.56 0.192% * 0.6038% (0.98 0.02 0.02) = 0.001% QD1 ILE 19 - HA SER 13 9.23 +/- 1.42 0.334% * 0.3114% (0.51 0.02 0.02) = 0.001% QG1 VAL 43 - HA THR 46 10.08 +/- 0.12 0.100% * 0.5145% (0.84 0.02 0.02) = 0.001% QD1 ILE 19 - HA SER 37 12.28 +/- 0.78 0.032% * 0.5098% (0.83 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 12.61 +/- 0.82 0.029% * 0.4193% (0.68 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 12.95 +/- 0.21 0.022% * 0.5098% (0.83 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 13.07 +/- 0.54 0.022% * 0.3654% (0.59 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 14.33 +/- 0.40 0.012% * 0.5145% (0.84 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 16.17 +/- 0.64 0.006% * 0.5983% (0.97 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 15.44 +/- 0.26 0.008% * 0.3985% (0.65 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 16.69 +/- 2.27 0.009% * 0.2412% (0.39 0.02 0.02) = 0.000% HG LEU 31 - HA SER 37 12.96 +/- 0.41 0.023% * 0.0942% (0.15 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 17.51 +/- 1.82 0.005% * 0.3114% (0.51 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 18.22 +/- 0.35 0.003% * 0.4231% (0.69 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 20.12 +/- 0.80 0.002% * 0.3728% (0.61 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 21.88 +/- 0.59 0.001% * 0.6103% (0.99 0.02 0.02) = 0.000% HG LEU 31 - HA THR 46 16.90 +/- 0.82 0.005% * 0.0950% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 22.99 +/- 2.38 0.001% * 0.2561% (0.42 0.02 0.02) = 0.000% HG LEU 31 - HA SER 13 20.15 +/- 2.68 0.003% * 0.0575% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 466 (4.42, 3.44, 70.99 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HA THR 46 - HB THR 46 2.57 +/- 0.08 99.973% * 96.8634% (1.00 3.00 34.52) = 100.000% kept HA PRO 58 - HB THR 46 11.37 +/- 0.41 0.014% * 0.3917% (0.61 0.02 0.02) = 0.000% HA GLN 17 - HB THR 46 13.75 +/- 0.83 0.005% * 0.6401% (0.99 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 12.77 +/- 0.40 0.007% * 0.3398% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 17.76 +/- 0.60 0.001% * 0.4178% (0.65 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 19.10 +/- 0.43 0.001% * 0.2895% (0.45 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 23.83 +/- 1.23 0.000% * 0.4178% (0.65 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 25.48 +/- 0.59 0.000% * 0.6401% (0.99 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 467 (3.44, 3.44, 70.99 ppm): 1 diagonal assignment: * HB THR 46 - HB THR 46 (1.00) kept Peak 468 (0.75, 3.44, 70.99 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HB THR 46 2.16 +/- 0.02 99.909% * 97.3149% (1.00 3.00 34.52) = 99.999% kept QG2 VAL 18 - HB THR 46 7.42 +/- 0.76 0.074% * 0.6359% (0.98 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 46 9.68 +/- 0.45 0.013% * 0.5419% (0.84 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 12.59 +/- 0.60 0.003% * 0.5419% (0.84 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 14.93 +/- 0.44 0.001% * 0.4197% (0.65 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 18.45 +/- 0.48 0.000% * 0.4456% (0.69 0.02 0.02) = 0.000% HG LEU 31 - HB THR 46 16.10 +/- 0.84 0.001% * 0.1001% (0.15 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.42, 0.75, 18.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HA THR 46 - QG2 THR 46 3.17 +/- 0.17 99.859% * 96.8635% (1.00 3.00 34.52) = 99.999% kept HA PRO 58 - QG2 THR 46 11.11 +/- 0.58 0.055% * 0.3917% (0.61 0.02 0.02) = 0.000% HA GLN 17 - QG2 THR 46 12.33 +/- 0.78 0.032% * 0.6400% (0.99 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 11.79 +/- 0.51 0.039% * 0.3397% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 15.30 +/- 0.63 0.008% * 0.4177% (0.65 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 16.99 +/- 0.54 0.004% * 0.2895% (0.45 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 20.12 +/- 0.80 0.002% * 0.4177% (0.65 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 21.88 +/- 0.59 0.001% * 0.6400% (0.99 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 470 (3.44, 0.75, 18.88 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - QG2 THR 46 2.16 +/- 0.02 99.998% * 98.9813% (1.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - QG2 THR 46 13.72 +/- 0.54 0.002% * 0.4269% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 16.84 +/- 0.69 0.000% * 0.5918% (0.90 0.02 0.02) = 0.000% Distance limit 3.05 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 = 8.95: * O T QB ALA 47 - HA ALA 47 2.15 +/- 0.00 99.996% * 98.2324% (0.95 2.00 8.95) = 100.000% kept T QG1 VAL 42 - HA ALA 47 12.90 +/- 0.28 0.002% * 0.9008% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 15.33 +/- 0.78 0.001% * 0.5463% (0.53 0.02 0.02) = 0.000% QB ALA 64 - HA ALA 47 14.06 +/- 0.43 0.001% * 0.3205% (0.31 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 474 (4.56, 0.37, 21.60 ppm): 12 chemical-shift based assignments, quality = 0.772, support = 2.75, residual support = 10.0: * O T HA ALA 47 - QB ALA 47 2.15 +/- 0.00 65.140% * 50.0462% (0.95 2.00 8.95) = 66.638% kept HA CYS 50 - QB ALA 47 2.40 +/- 0.12 34.152% * 47.7869% (0.42 4.26 12.16) = 33.360% kept HA TRP 49 - QB ALA 47 4.68 +/- 0.05 0.614% * 0.1391% (0.26 0.02 17.06) = 0.002% HA1 GLY 109 - QB ALA 47 6.87 +/- 0.56 0.068% * 0.2057% (0.39 0.02 0.02) = 0.000% HA VAL 108 - QB ALA 47 9.77 +/- 0.82 0.008% * 0.4906% (0.93 0.02 0.02) = 0.000% HA VAL 108 - QG1 VAL 42 9.62 +/- 0.47 0.009% * 0.3757% (0.71 0.02 0.02) = 0.000% T HA ALA 47 - QG1 VAL 42 12.90 +/- 0.28 0.001% * 0.3833% (0.72 0.02 0.02) = 0.000% HA1 GLY 109 - QG1 VAL 42 11.24 +/- 0.44 0.003% * 0.1576% (0.30 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 42 12.97 +/- 0.35 0.001% * 0.1719% (0.32 0.02 0.02) = 0.000% HA CYS 21 - QG1 VAL 42 11.74 +/- 0.33 0.003% * 0.0591% (0.11 0.02 0.02) = 0.000% HA CYS 21 - QB ALA 47 14.22 +/- 0.58 0.001% * 0.0772% (0.15 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 42 16.99 +/- 0.35 0.000% * 0.1066% (0.20 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 475 (0.37, 0.37, 21.60 ppm): 2 diagonal assignments: * QB ALA 47 - QB ALA 47 (0.89) kept QG1 VAL 42 - QG1 VAL 42 (0.63) kept Peak 476 (3.99, 3.99, 61.71 ppm): 3 diagonal assignments: * HA SER 48 - HA SER 48 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.35) kept HA VAL 70 - HA VAL 70 (0.06) kept Peak 477 (3.94, 3.99, 61.71 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.83, residual support = 9.67: * O T QB SER 48 - HA SER 48 2.27 +/- 0.08 99.373% * 89.1478% (1.00 1.83 9.67) = 99.998% kept T QB SER 85 - HB2 SER 82 5.41 +/- 0.13 0.559% * 0.2595% (0.27 0.02 1.82) = 0.002% HA2 GLY 51 - HA SER 48 9.10 +/- 0.09 0.024% * 0.8729% (0.90 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 12.33 +/- 0.52 0.004% * 0.9540% (0.98 0.02 0.02) = 0.000% HA2 GLY 16 - HA VAL 70 10.70 +/- 1.33 0.014% * 0.1345% (0.14 0.02 0.02) = 0.000% HA LYS+ 65 - HA VAL 70 10.39 +/- 0.65 0.012% * 0.1167% (0.12 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 13.83 +/- 0.98 0.002% * 0.5903% (0.61 0.02 0.02) = 0.000% T QB SER 48 - HB2 SER 82 13.39 +/- 0.74 0.003% * 0.4279% (0.44 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 14.99 +/- 0.43 0.001% * 0.4194% (0.43 0.02 0.02) = 0.000% HA LYS+ 121 - HA VAL 70 14.77 +/- 0.59 0.001% * 0.2098% (0.22 0.02 0.02) = 0.000% HA ALA 120 - HA VAL 70 15.89 +/- 0.70 0.001% * 0.2047% (0.21 0.02 0.02) = 0.000% HA PHE 60 - HA SER 48 15.91 +/- 0.49 0.001% * 0.1502% (0.15 0.02 0.02) = 0.000% HA PHE 60 - HA VAL 70 12.50 +/- 0.37 0.004% * 0.0342% (0.04 0.02 0.02) = 0.000% HB THR 94 - HA VAL 70 18.26 +/- 0.29 0.000% * 0.2173% (0.22 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 22.58 +/- 0.44 0.000% * 0.6296% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 22.09 +/- 0.70 0.000% * 0.5121% (0.53 0.02 0.02) = 0.000% T QB SER 117 - HA VAL 70 17.94 +/- 0.51 0.000% * 0.1434% (0.15 0.02 0.02) = 0.000% T HA2 GLY 16 - HA SER 48 24.22 +/- 1.01 0.000% * 0.5903% (0.61 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 23.63 +/- 0.66 0.000% * 0.3838% (0.39 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 27.46 +/- 0.39 0.000% * 0.8985% (0.92 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 27.90 +/- 0.35 0.000% * 0.9207% (0.95 0.02 0.02) = 0.000% T QB SER 48 - HA VAL 70 23.77 +/- 0.35 0.000% * 0.2217% (0.23 0.02 0.02) = 0.000% T QB SER 85 - HA VAL 70 22.34 +/- 0.40 0.000% * 0.1345% (0.14 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 26.40 +/- 0.43 0.000% * 0.2768% (0.28 0.02 0.02) = 0.000% HA2 GLY 51 - HA VAL 70 26.66 +/- 0.27 0.000% * 0.1989% (0.20 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 30.40 +/- 0.63 0.000% * 0.4048% (0.42 0.02 0.02) = 0.000% HA PHE 60 - HB2 SER 82 22.53 +/- 0.58 0.000% * 0.0660% (0.07 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 28.60 +/- 0.77 0.000% * 0.2595% (0.27 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 28.31 +/- 0.68 0.000% * 0.2251% (0.23 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 32.31 +/- 0.51 0.000% * 0.3950% (0.41 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 478 (3.99, 3.94, 63.31 ppm): 1 diagonal assignment: QB SER 85 - QB SER 85 (0.03) kept Reference assignment not found: HA SER 48 - QB SER 48 Peak 479 (3.94, 3.94, 63.31 ppm): 3 diagonal assignments: * QB SER 48 - QB SER 48 (1.00) kept QB SER 117 - QB SER 117 (0.17) kept QB SER 85 - QB SER 85 (0.15) kept Peak 480 (4.58, 4.58, 54.06 ppm): 2 diagonal assignments: * HA TRP 49 - HA TRP 49 (1.00) kept HA CYS 50 - HA CYS 50 (0.89) kept Peak 481 (3.69, 4.58, 54.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.7, residual support = 70.9: * O T HB2 TRP 49 - HA TRP 49 2.51 +/- 0.05 99.074% * 95.6280% (1.00 3.70 70.95) = 99.995% kept T HB2 TRP 49 - HA CYS 50 5.50 +/- 0.04 0.893% * 0.4877% (0.94 0.02 1.63) = 0.005% T HA2 GLY 109 - HA CYS 50 11.39 +/- 0.47 0.012% * 0.3905% (0.75 0.02 0.02) = 0.000% HA ALA 84 - HA CYS 50 14.45 +/- 0.47 0.003% * 0.4614% (0.89 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 15.25 +/- 0.52 0.002% * 0.4143% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HA CYS 50 11.53 +/- 0.40 0.011% * 0.0660% (0.13 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 16.92 +/- 0.55 0.001% * 0.4895% (0.95 0.02 0.02) = 0.000% HA ILE 119 - HA CYS 50 18.28 +/- 0.21 0.001% * 0.4834% (0.93 0.02 0.02) = 0.000% HA VAL 75 - HA TRP 49 13.94 +/- 0.36 0.003% * 0.0700% (0.14 0.02 0.02) = 0.000% HA THR 118 - HA CYS 50 19.65 +/- 0.23 0.000% * 0.4834% (0.93 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 23.49 +/- 0.24 0.000% * 0.5129% (0.99 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 24.82 +/- 0.22 0.000% * 0.5129% (0.99 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 482 (3.15, 4.58, 54.06 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.88, residual support = 70.9: * O T HB3 TRP 49 - HA TRP 49 2.34 +/- 0.04 99.702% * 98.5745% (0.84 3.88 70.95) = 99.999% kept T HB3 TRP 49 - HA CYS 50 6.22 +/- 0.09 0.293% * 0.4790% (0.79 0.02 1.63) = 0.001% HB3 PHE 59 - HA CYS 50 12.53 +/- 0.69 0.005% * 0.4592% (0.75 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 17.63 +/- 0.70 0.001% * 0.4872% (0.80 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 483 (4.58, 3.69, 29.61 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.7, residual support = 70.9: * O T HA TRP 49 - HB2 TRP 49 2.51 +/- 0.05 98.938% * 97.8919% (1.00 3.70 70.95) = 99.995% kept T HA CYS 50 - HB2 TRP 49 5.50 +/- 0.04 0.892% * 0.5011% (0.95 0.02 1.63) = 0.005% HA ALA 47 - HB2 TRP 49 7.30 +/- 0.08 0.164% * 0.1473% (0.28 0.02 17.06) = 0.000% T HA1 GLY 109 - HB2 TRP 49 13.16 +/- 0.68 0.005% * 0.5112% (0.97 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 20.50 +/- 0.58 0.000% * 0.5011% (0.95 0.02 0.02) = 0.000% HA VAL 108 - HB2 TRP 49 17.09 +/- 0.87 0.001% * 0.1048% (0.20 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 30.67 +/- 0.31 0.000% * 0.3427% (0.65 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 484 (3.69, 3.69, 29.61 ppm): 1 diagonal assignment: * HB2 TRP 49 - HB2 TRP 49 (1.00) kept Peak 485 (3.15, 3.69, 29.61 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 70.9: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.3650% (0.84 3.00 70.95) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 17.27 +/- 0.64 0.000% * 0.6350% (0.80 0.02 0.02) = 0.000% Distance limit 2.60 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 = 3.88, residual support = 70.9: * O T HA TRP 49 - HB3 TRP 49 2.34 +/- 0.04 99.539% * 97.9894% (0.84 3.88 70.95) = 99.998% kept T HA CYS 50 - HB3 TRP 49 6.22 +/- 0.09 0.292% * 0.4779% (0.79 0.02 1.63) = 0.001% HA ALA 47 - HB3 TRP 49 6.84 +/- 0.10 0.164% * 0.1405% (0.23 0.02 17.06) = 0.000% HA1 GLY 109 - HB3 TRP 49 13.45 +/- 0.74 0.003% * 0.4876% (0.81 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 20.06 +/- 0.64 0.000% * 0.4779% (0.79 0.02 0.02) = 0.000% HA VAL 108 - HB3 TRP 49 17.27 +/- 0.97 0.001% * 0.1000% (0.17 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 30.55 +/- 0.33 0.000% * 0.3268% (0.54 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 487 (3.69, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 70.9: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 99.999% * 97.4885% (0.84 3.00 70.95) = 100.000% kept HA2 GLY 109 - HB3 TRP 49 14.58 +/- 0.61 0.000% * 0.5204% (0.67 0.02 0.02) = 0.000% HA ALA 84 - HB3 TRP 49 17.04 +/- 0.52 0.000% * 0.6148% (0.79 0.02 0.02) = 0.000% HA VAL 75 - HB3 TRP 49 15.14 +/- 0.39 0.000% * 0.0880% (0.11 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 24.21 +/- 0.19 0.000% * 0.6442% (0.83 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 25.16 +/- 0.31 0.000% * 0.6442% (0.83 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 488 (3.15, 3.15, 29.61 ppm): 1 diagonal assignment: * HB3 TRP 49 - HB3 TRP 49 (0.70) kept Peak 489 (4.58, 4.58, 54.04 ppm): 2 diagonal assignments: * HA CYS 50 - HA CYS 50 (1.00) kept HA TRP 49 - HA TRP 49 (0.89) kept Peak 490 (2.80, 4.58, 54.04 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 1.67, residual support = 6.72: * O T QB CYS 50 - HA CYS 50 2.18 +/- 0.02 98.690% * 93.5306% (1.00 1.67 6.72) = 99.985% kept T QB CYS 50 - HA TRP 49 4.55 +/- 0.16 1.235% * 1.0584% (0.94 0.02 1.63) = 0.014% QE LYS+ 74 - HA CYS 50 9.29 +/- 0.78 0.019% * 1.1204% (1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA TRP 49 8.35 +/- 0.57 0.034% * 0.3610% (0.32 0.02 0.02) = 0.000% HB3 ASP- 78 - HA CYS 50 9.33 +/- 0.72 0.018% * 0.3830% (0.34 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 12.11 +/- 0.98 0.004% * 1.0560% (0.94 0.02 0.02) = 0.000% HB2 PHE 72 - HA CYS 50 16.09 +/- 0.77 0.001% * 0.3830% (0.34 0.02 0.02) = 0.000% HB2 PHE 72 - HA TRP 49 20.22 +/- 0.73 0.000% * 0.3610% (0.32 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYS 50 26.72 +/- 0.42 0.000% * 0.8991% (0.80 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 31.17 +/- 0.49 0.000% * 0.8475% (0.75 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 491 (4.58, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 1.67, residual support = 6.72: * O T HA CYS 50 - QB CYS 50 2.18 +/- 0.02 98.235% * 95.4373% (1.00 1.67 6.72) = 99.983% kept T HA TRP 49 - QB CYS 50 4.55 +/- 0.16 1.229% * 1.0838% (0.95 0.02 1.63) = 0.014% HA ALA 47 - QB CYS 50 5.23 +/- 0.20 0.525% * 0.5137% (0.45 0.02 12.16) = 0.003% HA1 GLY 109 - QB CYS 50 10.70 +/- 0.48 0.007% * 1.1432% (1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYS 50 13.91 +/- 0.50 0.001% * 0.9175% (0.80 0.02 0.02) = 0.000% HA VAL 108 - QB CYS 50 13.38 +/- 0.83 0.002% * 0.3908% (0.34 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYS 50 23.75 +/- 0.39 0.000% * 0.5137% (0.45 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 492 (2.80, 2.80, 44.93 ppm): 1 diagonal assignment: * QB CYS 50 - QB CYS 50 (1.00) kept Peak 493 (4.51, 3.98, 51.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.2, residual support = 204.0: * O T HA PRO 52 - HD2 PRO 52 3.97 +/- 0.04 98.841% * 99.5353% (1.00 7.20 204.02) = 99.999% kept HA ALA 91 - HD2 PRO 52 8.67 +/- 0.44 0.962% * 0.0854% (0.31 0.02 0.02) = 0.001% HA LYS+ 111 - HD2 PRO 52 11.60 +/- 0.41 0.162% * 0.1790% (0.65 0.02 0.02) = 0.000% HA VAL 107 - HD2 PRO 52 15.40 +/- 0.43 0.029% * 0.0548% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 20.58 +/- 0.64 0.005% * 0.1456% (0.53 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.06 A, kept. Peak 494 (2.63, 3.98, 51.93 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.47, residual support = 204.0: * O T HB2 PRO 52 - HD2 PRO 52 3.87 +/- 0.06 99.974% * 99.7098% (1.00 6.47 204.02) = 100.000% kept HB2 ASP- 62 - HD2 PRO 52 16.70 +/- 0.68 0.016% * 0.1745% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HD2 PRO 52 17.86 +/- 0.56 0.010% * 0.1157% (0.38 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 495 (1.84, 3.98, 51.93 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.6, residual support = 204.0: * O T HB3 PRO 52 - HD2 PRO 52 4.01 +/- 0.11 83.749% * 98.2522% (1.00 6.60 204.02) = 99.980% kept HG2 PRO 93 - HD2 PRO 52 5.81 +/- 0.36 9.886% * 0.0919% (0.31 0.02 3.90) = 0.011% HG2 ARG+ 54 - HD2 PRO 52 6.29 +/- 0.38 6.220% * 0.1118% (0.38 0.02 0.02) = 0.008% HB3 GLN 90 - HD2 PRO 52 12.93 +/- 0.63 0.079% * 0.0589% (0.20 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 PRO 52 14.61 +/- 0.56 0.037% * 0.0460% (0.15 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 18.83 +/- 0.39 0.008% * 0.1686% (0.57 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 52 22.01 +/- 0.48 0.003% * 0.2671% (0.90 0.02 0.02) = 0.000% T HG LEU 123 - HD2 PRO 52 23.23 +/- 0.60 0.002% * 0.2979% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 52 19.67 +/- 0.50 0.006% * 0.1016% (0.34 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 22.61 +/- 0.44 0.003% * 0.2276% (0.76 0.02 0.02) = 0.000% HB ILE 103 - HD2 PRO 52 23.08 +/- 0.36 0.002% * 0.1225% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 26.60 +/- 0.58 0.001% * 0.1335% (0.45 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 PRO 52 24.99 +/- 0.54 0.001% * 0.0743% (0.25 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 52 24.85 +/- 0.49 0.002% * 0.0460% (0.15 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.03 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.6, residual support = 204.0: * O T HG2 PRO 52 - HD2 PRO 52 2.78 +/- 0.20 98.162% * 98.8253% (1.00 6.60 204.02) = 99.996% kept HG2 MET 92 - HD2 PRO 52 5.80 +/- 0.93 1.815% * 0.1938% (0.65 0.02 0.02) = 0.004% QG GLU- 114 - HD2 PRO 52 13.81 +/- 0.63 0.007% * 0.2176% (0.73 0.02 0.02) = 0.000% HB2 GLU- 79 - HD2 PRO 52 14.07 +/- 0.73 0.007% * 0.2399% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HD2 PRO 52 13.40 +/- 0.29 0.009% * 0.0462% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 27.64 +/- 0.65 0.000% * 0.2834% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 33.68 +/- 0.81 0.000% * 0.1938% (0.65 0.02 0.02) = 0.000% Distance limit 3.33 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 = 6.6, residual support = 204.0: * O T HG3 PRO 52 - HD2 PRO 52 2.39 +/- 0.21 99.208% * 98.7996% (1.00 6.60 204.02) = 99.999% kept HB2 PRO 93 - HD2 PRO 52 5.45 +/- 0.32 0.784% * 0.0924% (0.31 0.02 3.90) = 0.001% T HG2 PRO 58 - HD2 PRO 52 12.05 +/- 0.27 0.007% * 0.2995% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 27.50 +/- 1.22 0.000% * 0.2969% (0.99 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 52 21.69 +/- 1.10 0.000% * 0.0462% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 52 26.46 +/- 1.04 0.000% * 0.1124% (0.38 0.02 0.02) = 0.000% T QB GLN 32 - HD2 PRO 52 26.19 +/- 0.71 0.000% * 0.0593% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 36.35 +/- 2.58 0.000% * 0.2936% (0.98 0.02 0.02) = 0.000% Distance limit 3.64 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 = 4.97, residual support = 204.0: * O T HB2 PRO 52 - HA PRO 52 2.73 +/- 0.00 99.996% * 99.6229% (1.00 4.97 204.02) = 100.000% kept HB2 ASP- 62 - HA PRO 52 15.50 +/- 0.56 0.003% * 0.2268% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HA PRO 52 19.01 +/- 0.58 0.001% * 0.1503% (0.38 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 501 (1.84, 4.51, 65.44 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 204.0: * O T HB3 PRO 52 - HA PRO 52 2.30 +/- 0.00 98.842% * 98.0751% (1.00 5.98 204.02) = 99.999% kept HG2 ARG+ 54 - HA PRO 52 5.58 +/- 0.33 0.529% * 0.1231% (0.38 0.02 0.02) = 0.001% HG2 PRO 93 - HA PRO 52 5.39 +/- 0.25 0.626% * 0.1013% (0.31 0.02 3.90) = 0.001% HB3 GLN 90 - HA PRO 52 15.36 +/- 0.92 0.001% * 0.0649% (0.20 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 18.12 +/- 0.41 0.000% * 0.1857% (0.57 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 21.38 +/- 0.49 0.000% * 0.3281% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 52 19.32 +/- 0.46 0.000% * 0.1119% (0.34 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 52 22.87 +/- 0.48 0.000% * 0.2942% (0.90 0.02 0.02) = 0.000% T QB LYS+ 81 - HA PRO 52 17.61 +/- 0.63 0.001% * 0.0506% (0.15 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 23.90 +/- 0.42 0.000% * 0.2507% (0.76 0.02 0.02) = 0.000% HB ILE 103 - HA PRO 52 23.62 +/- 0.33 0.000% * 0.1349% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 26.46 +/- 0.51 0.000% * 0.1471% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 52 26.72 +/- 0.40 0.000% * 0.0818% (0.25 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 52 25.28 +/- 0.46 0.000% * 0.0506% (0.15 0.02 0.02) = 0.000% Distance limit 3.97 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 = 5.97, residual support = 204.0: * O T HG2 PRO 52 - HA PRO 52 3.89 +/- 0.03 92.746% * 98.7044% (1.00 5.97 204.02) = 99.983% kept HG2 MET 92 - HA PRO 52 6.69 +/- 1.44 7.001% * 0.2137% (0.65 0.02 0.02) = 0.016% QG GLU- 114 - HA PRO 52 12.13 +/- 0.56 0.107% * 0.2399% (0.73 0.02 0.02) = 0.000% HB2 PRO 58 - HA PRO 52 11.57 +/- 0.19 0.134% * 0.0510% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 17.74 +/- 0.74 0.011% * 0.2646% (0.80 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 30.84 +/- 0.56 0.000% * 0.3126% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 35.38 +/- 0.70 0.000% * 0.2137% (0.65 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 2 structures by 0.22 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.981, support = 0.0196, residual support = 200.1: * O T HG3 PRO 52 - HA PRO 52 3.96 +/- 0.03 94.924% * 19.9700% (1.00 0.02 204.02) = 98.089% kept HB2 PRO 93 - HA PRO 52 6.63 +/- 0.37 4.663% * 6.1637% (0.31 0.02 3.90) = 1.487% T HG2 PRO 58 - HA PRO 52 9.84 +/- 0.19 0.408% * 19.9700% (1.00 0.02 0.02) = 0.422% HB2 GLU- 14 - HA PRO 52 29.35 +/- 1.19 0.001% * 19.7933% (0.99 0.02 0.02) = 0.001% HB2 PRO 68 - HA PRO 52 26.57 +/- 0.87 0.001% * 7.4950% (0.38 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 52 24.91 +/- 1.08 0.002% * 3.0813% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 52 28.21 +/- 0.62 0.001% * 3.9520% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 52 38.00 +/- 2.53 0.000% * 19.5746% (0.98 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 20 structures by 0.76 A, eliminated. Peak unassigned. Peak 504 (3.98, 4.51, 65.44 ppm): 12 chemical-shift based assignments, quality = 0.999, support = 0.02, residual support = 203.7: * O T HD2 PRO 52 - HA PRO 52 3.97 +/- 0.04 99.785% * 15.7342% (1.00 0.02 204.02) = 99.852% kept HA SER 48 - HA PRO 52 11.43 +/- 0.19 0.176% * 11.4254% (0.73 0.02 0.02) = 0.128% HA ALA 88 - HA PRO 52 18.68 +/- 0.45 0.009% * 14.5245% (0.92 0.02 0.02) = 0.009% QB SER 85 - HA PRO 52 18.85 +/- 0.36 0.009% * 7.6587% (0.49 0.02 0.02) = 0.004% HA LYS+ 65 - HA PRO 52 20.53 +/- 0.23 0.005% * 8.9080% (0.57 0.02 0.02) = 0.003% HA VAL 18 - HA PRO 52 20.05 +/- 0.40 0.006% * 4.3747% (0.28 0.02 0.02) = 0.002% HA ALA 120 - HA PRO 52 20.90 +/- 0.33 0.005% * 3.1138% (0.20 0.02 0.02) = 0.001% HB2 SER 82 - HA PRO 52 23.76 +/- 0.61 0.002% * 5.3671% (0.34 0.02 0.02) = 0.001% HA2 GLY 16 - HA PRO 52 25.47 +/- 0.61 0.001% * 7.6587% (0.49 0.02 0.02) = 0.001% HA GLN 32 - HA PRO 52 31.10 +/- 0.58 0.000% * 14.8839% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HA PRO 52 29.92 +/- 0.52 0.001% * 3.9234% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HA PRO 52 31.78 +/- 0.37 0.000% * 2.4277% (0.15 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 20 structures by 0.68 A, eliminated. Peak unassigned. Peak 505 (4.51, 2.63, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 204.0: * O T HA PRO 52 - HB2 PRO 52 2.73 +/- 0.00 99.560% * 99.0180% (1.00 4.97 204.02) = 99.999% kept HA LYS+ 111 - HB2 PRO 52 7.78 +/- 0.43 0.199% * 0.2575% (0.65 0.02 0.02) = 0.001% HA ALA 91 - HB2 PRO 52 8.76 +/- 0.74 0.118% * 0.1229% (0.31 0.02 0.02) = 0.000% HA VAL 107 - HG2 MET 96 9.10 +/- 0.76 0.086% * 0.0231% (0.06 0.02 0.02) = 0.000% HA TRP 27 - HG2 MET 96 11.68 +/- 0.53 0.017% * 0.0615% (0.15 0.02 0.02) = 0.000% HA VAL 107 - HB2 PRO 52 12.38 +/- 0.42 0.012% * 0.0788% (0.20 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 MET 96 16.04 +/- 0.74 0.003% * 0.0756% (0.19 0.02 0.02) = 0.000% HA ALA 91 - HG2 MET 96 14.30 +/- 0.64 0.005% * 0.0361% (0.09 0.02 0.02) = 0.000% T HA PRO 52 - HG2 MET 96 19.01 +/- 0.58 0.001% * 0.1169% (0.29 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 21.39 +/- 0.48 0.000% * 0.2094% (0.53 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 506 (2.63, 2.63, 32.81 ppm): 2 diagonal assignments: * HB2 PRO 52 - HB2 PRO 52 (1.00) kept HG2 MET 96 - HG2 MET 96 (0.11) kept Peak 507 (1.84, 2.63, 32.81 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 204.0: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 95.321% * 97.4028% (1.00 5.91 204.02) = 99.995% kept HG2 PRO 93 - HB2 PRO 52 3.02 +/- 0.25 4.132% * 0.1017% (0.31 0.02 3.90) = 0.005% HG12 ILE 103 - HG2 MET 96 4.49 +/- 0.54 0.443% * 0.0868% (0.26 0.02 9.03) = 0.000% HB ILE 103 - HG2 MET 96 6.28 +/- 0.44 0.050% * 0.0398% (0.12 0.02 9.03) = 0.000% HG2 ARG+ 54 - HB2 PRO 52 7.59 +/- 0.28 0.015% * 0.1236% (0.38 0.02 0.02) = 0.000% HB VAL 41 - HG2 MET 96 7.98 +/- 1.40 0.019% * 0.0739% (0.22 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 MET 96 7.88 +/- 0.55 0.013% * 0.0330% (0.10 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 MET 96 9.48 +/- 0.47 0.004% * 0.0149% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 52 13.05 +/- 0.96 0.001% * 0.0652% (0.20 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 17.48 +/- 0.55 0.000% * 0.1865% (0.57 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 MET 96 15.10 +/- 0.40 0.000% * 0.0548% (0.17 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 MET 96 12.91 +/- 0.82 0.001% * 0.0191% (0.06 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 MET 96 13.77 +/- 0.52 0.000% * 0.0299% (0.09 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 52 17.27 +/- 0.55 0.000% * 0.1124% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 20.65 +/- 0.53 0.000% * 0.3294% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 52 20.38 +/- 0.45 0.000% * 0.2954% (0.90 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 52 15.85 +/- 0.67 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 MET 96 14.34 +/- 0.58 0.000% * 0.0241% (0.07 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 MET 96 18.04 +/- 0.57 0.000% * 0.0968% (0.29 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 21.85 +/- 0.55 0.000% * 0.2517% (0.76 0.02 0.02) = 0.000% HG LEU 123 - HG2 MET 96 18.86 +/- 0.76 0.000% * 0.0968% (0.29 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 MET 96 13.88 +/- 0.45 0.000% * 0.0149% (0.05 0.02 0.02) = 0.000% HB ILE 103 - HB2 PRO 52 21.10 +/- 0.36 0.000% * 0.1354% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 MET 96 19.64 +/- 1.42 0.000% * 0.0434% (0.13 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 25.62 +/- 0.58 0.000% * 0.1477% (0.45 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 MET 96 21.46 +/- 0.72 0.000% * 0.0363% (0.11 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 52 23.13 +/- 0.52 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 52 25.18 +/- 0.43 0.000% * 0.0821% (0.25 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 508 (2.32, 2.63, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 203.9: * O T HG2 PRO 52 - HB2 PRO 52 2.75 +/- 0.15 82.239% * 98.2163% (1.00 5.91 204.02) = 99.953% kept HG2 MET 92 - HB2 PRO 52 4.50 +/- 1.58 17.699% * 0.2150% (0.65 0.02 0.02) = 0.047% QG GLU- 114 - HB2 PRO 52 10.55 +/- 0.60 0.030% * 0.2414% (0.73 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 96 12.50 +/- 0.72 0.010% * 0.0709% (0.21 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PRO 52 12.26 +/- 0.25 0.011% * 0.0513% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 16.33 +/- 0.72 0.002% * 0.2661% (0.80 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 96 15.65 +/- 0.92 0.003% * 0.0782% (0.24 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 96 15.53 +/- 0.66 0.003% * 0.0632% (0.19 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 MET 96 17.42 +/- 0.67 0.001% * 0.0976% (0.29 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 MET 96 18.95 +/- 0.59 0.001% * 0.0924% (0.28 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 96 19.56 +/- 0.73 0.001% * 0.0632% (0.19 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 28.95 +/- 0.58 0.000% * 0.3144% (0.95 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 MET 96 20.04 +/- 0.58 0.001% * 0.0151% (0.05 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 33.49 +/- 0.65 0.000% * 0.2150% (0.65 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 509 (2.08, 2.63, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 204.0: * O T HG3 PRO 52 - HB2 PRO 52 2.35 +/- 0.15 97.823% * 98.1798% (1.00 5.91 204.02) = 99.998% kept HB2 PRO 93 - HB2 PRO 52 4.64 +/- 0.43 2.150% * 0.1025% (0.31 0.02 3.90) = 0.002% T HG2 PRO 58 - HB2 PRO 52 10.24 +/- 0.33 0.016% * 0.3322% (1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 MET 96 12.81 +/- 0.53 0.004% * 0.0301% (0.09 0.02 0.02) = 0.000% T HG3 PRO 52 - HG2 MET 96 16.35 +/- 0.57 0.001% * 0.0976% (0.29 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 MET 96 18.55 +/- 0.88 0.000% * 0.0976% (0.29 0.02 0.02) = 0.000% QB GLN 32 - HG2 MET 96 14.44 +/- 0.74 0.002% * 0.0193% (0.06 0.02 0.02) = 0.000% HB VAL 24 - HG2 MET 96 14.48 +/- 0.98 0.002% * 0.0151% (0.05 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 MET 96 23.18 +/- 1.85 0.000% * 0.0967% (0.29 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 28.64 +/- 1.25 0.000% * 0.3293% (0.99 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 MET 96 20.02 +/- 0.61 0.000% * 0.0366% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 52 25.78 +/- 0.72 0.000% * 0.1247% (0.38 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 52 22.90 +/- 1.14 0.000% * 0.0513% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 52 26.44 +/- 0.61 0.000% * 0.0657% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HG2 MET 96 30.42 +/- 3.50 0.000% * 0.0957% (0.29 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 37.30 +/- 2.62 0.000% * 0.3257% (0.98 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 510 (3.98, 2.63, 32.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.47, residual support = 204.0: * O T HD2 PRO 52 - HB2 PRO 52 3.87 +/- 0.06 99.066% * 97.8162% (1.00 6.47 204.02) = 99.999% kept HA SER 48 - HB2 PRO 52 10.83 +/- 0.31 0.208% * 0.2196% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HG2 MET 96 9.98 +/- 0.49 0.351% * 0.0820% (0.27 0.02 0.02) = 0.000% QB SER 85 - HG2 MET 96 11.64 +/- 0.42 0.136% * 0.0432% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 16.05 +/- 0.47 0.020% * 0.2791% (0.92 0.02 0.02) = 0.000% HA GLN 32 - HG2 MET 96 14.63 +/- 0.85 0.037% * 0.0840% (0.28 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 16.72 +/- 0.41 0.015% * 0.1472% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HG2 MET 96 14.43 +/- 0.39 0.037% * 0.0247% (0.08 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 MET 96 17.86 +/- 0.56 0.010% * 0.0888% (0.29 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 20.13 +/- 0.35 0.005% * 0.1712% (0.57 0.02 0.02) = 0.000% HB2 SER 82 - HG2 MET 96 15.42 +/- 0.52 0.025% * 0.0303% (0.10 0.02 0.02) = 0.000% HA VAL 18 - HB2 PRO 52 19.03 +/- 0.43 0.007% * 0.0841% (0.28 0.02 0.02) = 0.000% HA SER 48 - HG2 MET 96 18.26 +/- 0.60 0.009% * 0.0645% (0.21 0.02 0.02) = 0.000% HA GLU- 29 - HG2 MET 96 15.71 +/- 0.72 0.023% * 0.0221% (0.07 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 MET 96 18.52 +/- 0.45 0.008% * 0.0503% (0.17 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PRO 52 21.67 +/- 0.64 0.003% * 0.1031% (0.34 0.02 0.02) = 0.000% HA ALA 120 - HB2 PRO 52 19.99 +/- 0.47 0.005% * 0.0598% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 MET 96 16.83 +/- 0.66 0.015% * 0.0137% (0.05 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 24.98 +/- 0.58 0.001% * 0.1472% (0.49 0.02 0.02) = 0.000% HA ALA 120 - HG2 MET 96 17.88 +/- 0.60 0.010% * 0.0176% (0.06 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 MET 96 21.22 +/- 0.83 0.004% * 0.0432% (0.14 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 29.01 +/- 0.55 0.001% * 0.2860% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PRO 52 27.98 +/- 0.50 0.001% * 0.0754% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PRO 52 29.96 +/- 0.38 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% Distance limit 4.86 A violated in 0 structures by 0.00 A, kept. Peak 511 (4.51, 1.84, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 204.0: * O T HA PRO 52 - HB3 PRO 52 2.30 +/- 0.00 99.875% * 99.3397% (1.00 5.98 204.02) = 100.000% kept HA LYS+ 111 - HB3 PRO 52 8.28 +/- 0.54 0.050% * 0.2150% (0.65 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 52 9.06 +/- 0.67 0.032% * 0.1026% (0.31 0.02 0.02) = 0.000% HA ALA 91 - QB LYS+ 81 9.03 +/- 0.88 0.034% * 0.0118% (0.04 0.02 0.02) = 0.000% HA VAL 107 - HB3 PRO 52 13.63 +/- 0.49 0.002% * 0.0658% (0.20 0.02 0.02) = 0.000% HA TRP 27 - QB LYS+ 81 12.61 +/- 0.40 0.004% * 0.0201% (0.06 0.02 0.02) = 0.000% T HA PRO 52 - QB LYS+ 81 17.61 +/- 0.63 0.001% * 0.0381% (0.11 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 22.86 +/- 0.49 0.000% * 0.1748% (0.53 0.02 0.02) = 0.000% HA LYS+ 111 - QB LYS+ 81 19.82 +/- 0.60 0.000% * 0.0247% (0.07 0.02 0.02) = 0.000% HA VAL 107 - QB LYS+ 81 17.88 +/- 0.50 0.000% * 0.0075% (0.02 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 512 (2.63, 1.84, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 204.0: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 99.999% * 99.6079% (1.00 5.91 204.02) = 100.000% kept HB2 ASP- 62 - HB3 PRO 52 16.62 +/- 0.55 0.000% * 0.1907% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HB3 PRO 52 18.04 +/- 0.57 0.000% * 0.1264% (0.38 0.02 0.02) = 0.000% T HB2 PRO 52 - QB LYS+ 81 15.85 +/- 0.67 0.000% * 0.0386% (0.11 0.02 0.02) = 0.000% T HG2 MET 96 - QB LYS+ 81 13.88 +/- 0.45 0.000% * 0.0145% (0.04 0.02 0.02) = 0.000% HB2 ASP- 62 - QB LYS+ 81 23.88 +/- 0.49 0.000% * 0.0219% (0.06 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.84, 1.84, 32.81 ppm): 2 diagonal assignments: * HB3 PRO 52 - HB3 PRO 52 (1.00) kept QB LYS+ 81 - QB LYS+ 81 (0.02) kept Peak 514 (2.32, 1.84, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.99, residual support = 204.0: * O T HG2 PRO 52 - HB3 PRO 52 2.37 +/- 0.19 92.672% * 98.5258% (1.00 6.00 204.02) = 99.983% kept HG2 MET 92 - HB3 PRO 52 4.65 +/- 1.51 7.145% * 0.2126% (0.65 0.02 0.02) = 0.017% HB2 GLU- 79 - QB LYS+ 81 6.95 +/- 0.29 0.158% * 0.0302% (0.09 0.02 1.53) = 0.000% QG GLU- 114 - HB3 PRO 52 11.25 +/- 0.59 0.009% * 0.2387% (0.73 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 17.23 +/- 0.74 0.001% * 0.2632% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 PRO 52 13.28 +/- 0.23 0.003% * 0.0507% (0.15 0.02 0.02) = 0.000% HG2 MET 92 - QB LYS+ 81 13.08 +/- 1.64 0.006% * 0.0244% (0.07 0.02 0.02) = 0.000% HG3 GLU- 25 - QB LYS+ 81 13.99 +/- 0.69 0.002% * 0.0357% (0.11 0.02 0.02) = 0.000% T HG2 PRO 52 - QB LYS+ 81 14.49 +/- 0.69 0.002% * 0.0377% (0.11 0.02 0.02) = 0.000% QG GLU- 114 - QB LYS+ 81 18.33 +/- 0.58 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 30.19 +/- 0.60 0.000% * 0.3109% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 35.18 +/- 0.64 0.000% * 0.2126% (0.65 0.02 0.02) = 0.000% HG3 GLU- 36 - QB LYS+ 81 25.15 +/- 0.70 0.000% * 0.0244% (0.07 0.02 0.02) = 0.000% T HB2 PRO 58 - QB LYS+ 81 23.76 +/- 0.48 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 3.42 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 = 6.0, residual support = 204.0: * O T HG3 PRO 52 - HB3 PRO 52 2.89 +/- 0.19 98.553% * 98.4946% (1.00 6.00 204.02) = 99.999% kept T HB2 PRO 93 - HB3 PRO 52 6.28 +/- 0.43 1.150% * 0.1014% (0.31 0.02 3.90) = 0.001% T HG2 PRO 58 - HB3 PRO 52 11.29 +/- 0.29 0.029% * 0.3286% (1.00 0.02 0.02) = 0.000% HB VAL 24 - QB LYS+ 81 8.17 +/- 0.83 0.247% * 0.0058% (0.02 0.02 0.02) = 0.000% T HG3 PRO 52 - QB LYS+ 81 14.15 +/- 0.62 0.008% * 0.0377% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - QB LYS+ 81 13.74 +/- 0.57 0.009% * 0.0116% (0.04 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 30.14 +/- 1.22 0.000% * 0.3256% (0.99 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 52 27.43 +/- 0.75 0.000% * 0.1233% (0.38 0.02 0.02) = 0.000% QB GLN 32 - QB LYS+ 81 17.26 +/- 0.69 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% T HG2 PRO 58 - QB LYS+ 81 22.64 +/- 0.48 0.000% * 0.0377% (0.11 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 52 24.03 +/- 1.15 0.000% * 0.0507% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - QB LYS+ 81 24.63 +/- 0.99 0.000% * 0.0374% (0.11 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 52 27.85 +/- 0.61 0.000% * 0.0650% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 38.83 +/- 2.60 0.000% * 0.3220% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - QB LYS+ 81 31.84 +/- 2.77 0.000% * 0.0369% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - QB LYS+ 81 27.67 +/- 0.68 0.000% * 0.0141% (0.04 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 516 (3.98, 1.84, 32.81 ppm): 24 chemical-shift based assignments, quality = 0.933, support = 0.0199, residual support = 189.9: * O T HD2 PRO 52 - HB3 PRO 52 4.01 +/- 0.11 39.408% * 14.1151% (1.00 0.02 204.02) = 92.920% kept QB SER 85 - QB LYS+ 81 4.19 +/- 0.26 31.864% * 0.7881% (0.06 0.02 0.02) = 4.195% kept HB2 SER 82 - QB LYS+ 81 4.26 +/- 0.13 28.109% * 0.5523% (0.04 0.02 12.79) = 2.593% kept HA SER 48 - HB3 PRO 52 11.21 +/- 0.30 0.084% * 10.2496% (0.73 0.02 0.02) = 0.143% HA ALA 88 - QB LYS+ 81 8.87 +/- 0.26 0.340% * 1.4947% (0.11 0.02 0.02) = 0.085% HA SER 48 - QB LYS+ 81 10.47 +/- 0.84 0.139% * 1.1757% (0.08 0.02 0.02) = 0.027% HA ALA 88 - HB3 PRO 52 16.84 +/- 0.45 0.007% * 13.0298% (0.92 0.02 0.02) = 0.016% QB SER 85 - HB3 PRO 52 17.36 +/- 0.39 0.006% * 6.8705% (0.49 0.02 0.02) = 0.007% T HD2 PRO 52 - QB LYS+ 81 14.61 +/- 0.56 0.018% * 1.6192% (0.11 0.02 0.02) = 0.005% HA LYS+ 65 - HB3 PRO 52 21.68 +/- 0.30 0.002% * 7.9913% (0.57 0.02 0.02) = 0.002% HA VAL 18 - HB3 PRO 52 20.66 +/- 0.41 0.002% * 3.9245% (0.28 0.02 0.02) = 0.001% HB2 SER 82 - HB3 PRO 52 22.50 +/- 0.65 0.001% * 4.8148% (0.34 0.02 0.02) = 0.001% HA ALA 120 - HB3 PRO 52 21.31 +/- 0.49 0.002% * 2.7934% (0.20 0.02 0.02) = 0.001% T HA GLN 32 - QB LYS+ 81 19.48 +/- 0.58 0.003% * 1.5317% (0.11 0.02 0.02) = 0.001% HA2 GLY 16 - HB3 PRO 52 26.53 +/- 0.58 0.000% * 6.8705% (0.49 0.02 0.02) = 0.001% T HA GLU- 29 - QB LYS+ 81 16.82 +/- 0.52 0.007% * 0.4037% (0.03 0.02 0.02) = 0.000% T HA GLN 32 - HB3 PRO 52 30.61 +/- 0.55 0.000% * 13.3523% (0.95 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 81 18.93 +/- 0.35 0.004% * 0.4502% (0.03 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PRO 52 29.48 +/- 0.50 0.000% * 3.5196% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - QB LYS+ 81 24.69 +/- 0.39 0.001% * 0.9167% (0.06 0.02 0.02) = 0.000% HA2 GLY 16 - QB LYS+ 81 25.73 +/- 0.41 0.001% * 0.7881% (0.06 0.02 0.02) = 0.000% T HA LYS+ 33 - QB LYS+ 81 22.03 +/- 0.43 0.001% * 0.2498% (0.02 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PRO 52 31.63 +/- 0.38 0.000% * 2.1779% (0.15 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 81 27.74 +/- 0.33 0.000% * 0.3204% (0.02 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.15 A, kept. Peak 517 (4.51, 2.32, 28.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 204.0: * O T HA PRO 52 - HG2 PRO 52 3.89 +/- 0.03 97.294% * 99.4409% (1.00 5.97 204.02) = 99.997% kept HA ALA 91 - HG2 PRO 52 7.34 +/- 0.38 2.269% * 0.1027% (0.31 0.02 0.02) = 0.002% HA LYS+ 111 - HG2 PRO 52 9.91 +/- 0.61 0.388% * 0.2153% (0.65 0.02 0.02) = 0.001% HA VAL 107 - HG2 PRO 52 14.13 +/- 0.72 0.045% * 0.0659% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 21.47 +/- 0.68 0.004% * 0.1751% (0.53 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 204.0: * O T HB2 PRO 52 - HG2 PRO 52 2.75 +/- 0.15 99.997% * 99.6824% (1.00 5.91 204.02) = 100.000% kept HB2 ASP- 62 - HG2 PRO 52 17.54 +/- 0.69 0.002% * 0.1910% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 52 17.42 +/- 0.67 0.002% * 0.1266% (0.38 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 519 (1.84, 2.32, 28.73 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 204.0: * O T HB3 PRO 52 - HG2 PRO 52 2.37 +/- 0.19 96.001% * 98.0803% (1.00 6.00 204.02) = 99.996% kept HG2 PRO 93 - HG2 PRO 52 4.96 +/- 0.64 3.926% * 0.1010% (0.31 0.02 3.90) = 0.004% HG2 ARG+ 54 - HG2 PRO 52 8.27 +/- 0.40 0.062% * 0.1228% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 52 11.89 +/- 0.73 0.007% * 0.0647% (0.20 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 52 14.49 +/- 0.69 0.002% * 0.0505% (0.15 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 19.51 +/- 0.71 0.000% * 0.1852% (0.57 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 52 21.42 +/- 0.53 0.000% * 0.2934% (0.90 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 52 19.16 +/- 0.85 0.000% * 0.1116% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 23.25 +/- 0.64 0.000% * 0.3272% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 22.95 +/- 0.80 0.000% * 0.2500% (0.76 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 52 22.23 +/- 0.62 0.000% * 0.1345% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 27.61 +/- 0.74 0.000% * 0.1467% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 52 25.84 +/- 0.76 0.000% * 0.0816% (0.25 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 52 24.26 +/- 0.78 0.000% * 0.0505% (0.15 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 520 (2.32, 2.32, 28.73 ppm): 1 diagonal assignment: * HG2 PRO 52 - HG2 PRO 52 (1.00) kept Peak 521 (2.08, 2.32, 28.73 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.99, residual support = 204.0: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.875% * 98.6799% (1.00 5.99 204.02) = 100.000% kept HB2 PRO 93 - HG2 PRO 52 5.73 +/- 0.64 0.124% * 0.1017% (0.31 0.02 3.90) = 0.000% T HG2 PRO 58 - HG2 PRO 52 12.72 +/- 0.47 0.001% * 0.3294% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 29.38 +/- 1.42 0.000% * 0.3265% (0.99 0.02 0.02) = 0.000% HB VAL 24 - HG2 PRO 52 22.18 +/- 1.15 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 PRO 52 27.64 +/- 1.10 0.000% * 0.1236% (0.38 0.02 0.02) = 0.000% QB GLN 32 - HG2 PRO 52 26.81 +/- 0.84 0.000% * 0.0652% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 38.18 +/- 2.79 0.000% * 0.3229% (0.98 0.02 0.02) = 0.000% Distance limit 2.50 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 = 6.6, residual support = 204.0: * O T HD2 PRO 52 - HG2 PRO 52 2.78 +/- 0.20 99.905% * 98.4023% (1.00 6.60 204.02) = 100.000% kept HA SER 48 - HG2 PRO 52 9.16 +/- 0.38 0.085% * 0.2166% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 15.59 +/- 0.54 0.003% * 0.2754% (0.92 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 15.76 +/- 0.37 0.003% * 0.1452% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 21.98 +/- 0.58 0.000% * 0.1689% (0.57 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 52 20.49 +/- 0.71 0.001% * 0.1018% (0.34 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 52 20.12 +/- 0.68 0.001% * 0.0829% (0.28 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 52 22.58 +/- 0.63 0.000% * 0.0590% (0.20 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 26.37 +/- 0.83 0.000% * 0.1452% (0.49 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 29.57 +/- 0.80 0.000% * 0.2822% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HG2 PRO 52 28.13 +/- 0.68 0.000% * 0.0744% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 52 30.73 +/- 0.76 0.000% * 0.0460% (0.15 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 523 (4.51, 2.08, 28.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 204.0: * O T HA PRO 52 - HG3 PRO 52 3.96 +/- 0.03 96.025% * 98.7280% (1.00 5.97 204.02) = 99.994% kept HA ALA 91 - HG3 PRO 52 7.28 +/- 0.42 2.684% * 0.1020% (0.31 0.02 0.02) = 0.003% T HA PRO 52 - HG2 PRO 58 9.84 +/- 0.19 0.413% * 0.2676% (0.81 0.02 0.02) = 0.001% HA LYS+ 111 - HG3 PRO 52 9.73 +/- 0.50 0.460% * 0.2138% (0.65 0.02 0.02) = 0.001% HA LYS+ 111 - HG2 PRO 58 10.61 +/- 0.55 0.277% * 0.1731% (0.52 0.02 0.02) = 0.001% HA VAL 107 - HG3 PRO 52 13.39 +/- 0.55 0.067% * 0.0654% (0.20 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 58 13.85 +/- 0.64 0.055% * 0.0529% (0.16 0.02 0.02) = 0.000% HA TRP 27 - HG3 PRO 52 20.28 +/- 0.65 0.005% * 0.1739% (0.53 0.02 0.02) = 0.000% HA ALA 91 - HG2 PRO 58 17.98 +/- 0.56 0.011% * 0.0826% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 58 23.18 +/- 0.49 0.002% * 0.1408% (0.43 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.29 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 204.0: * O T HB2 PRO 52 - HG3 PRO 52 2.35 +/- 0.15 99.767% * 99.1567% (1.00 5.91 204.02) = 100.000% kept HB2 ASP- 62 - HG2 PRO 58 6.71 +/- 0.54 0.214% * 0.1538% (0.46 0.02 0.02) = 0.000% T HB2 PRO 52 - HG2 PRO 58 10.24 +/- 0.33 0.017% * 0.2716% (0.81 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 16.41 +/- 0.68 0.001% * 0.1900% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HG3 PRO 52 16.35 +/- 0.57 0.001% * 0.1259% (0.38 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 58 18.55 +/- 0.88 0.000% * 0.1020% (0.30 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 525 (1.84, 2.08, 28.73 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.99, residual support = 204.0: * O T HB3 PRO 52 - HG3 PRO 52 2.89 +/- 0.19 85.618% * 96.3281% (1.00 6.00 204.02) = 99.983% kept T HG2 PRO 93 - HG3 PRO 52 4.06 +/- 0.36 13.873% * 0.0992% (0.31 0.02 3.90) = 0.017% HG2 ARG+ 54 - HG3 PRO 52 7.88 +/- 0.36 0.234% * 0.1206% (0.38 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.29 +/- 0.44 0.086% * 0.0976% (0.30 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 PRO 58 11.29 +/- 0.29 0.025% * 0.2601% (0.81 0.02 0.02) = 0.000% T HG2 PRO 93 - HG2 PRO 58 9.65 +/- 0.67 0.071% * 0.0803% (0.25 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 10.62 +/- 0.46 0.037% * 0.1473% (0.46 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 12.88 +/- 0.59 0.012% * 0.2601% (0.81 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 11.64 +/- 0.66 0.023% * 0.0636% (0.20 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.47 +/- 0.62 0.004% * 0.0887% (0.28 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 14.15 +/- 0.62 0.007% * 0.0496% (0.15 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 18.41 +/- 0.56 0.001% * 0.1819% (0.57 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 20.41 +/- 0.57 0.001% * 0.2882% (0.90 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 18.09 +/- 0.56 0.002% * 0.1096% (0.34 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 18.64 +/- 0.66 0.001% * 0.1166% (0.36 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 22.26 +/- 0.62 0.000% * 0.3213% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 21.67 +/- 0.59 0.001% * 0.2456% (0.76 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 21.55 +/- 0.79 0.001% * 0.2333% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 20.98 +/- 0.50 0.001% * 0.1988% (0.62 0.02 0.02) = 0.000% HB ILE 103 - HG3 PRO 52 21.30 +/- 0.41 0.001% * 0.1321% (0.41 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 58 22.30 +/- 0.58 0.000% * 0.1069% (0.33 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.31 +/- 0.69 0.001% * 0.0515% (0.16 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 26.29 +/- 0.69 0.000% * 0.1441% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 24.66 +/- 0.42 0.000% * 0.0801% (0.25 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 24.04 +/- 0.55 0.000% * 0.0649% (0.20 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 PRO 52 23.37 +/- 0.49 0.000% * 0.0496% (0.15 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.64 +/- 0.48 0.000% * 0.0401% (0.12 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 58 23.03 +/- 0.61 0.000% * 0.0401% (0.12 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.15 A, kept. Peak 526 (2.32, 2.08, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.995, support = 5.96, residual support = 203.0: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 91.436% * 90.1413% (1.00 5.99 204.02) = 99.521% kept O T HB2 PRO 58 - HG2 PRO 58 2.89 +/- 0.19 5.187% * 7.5176% (0.12 4.00 135.67) = 0.471% HG2 MET 92 - HG3 PRO 52 3.86 +/- 1.21 3.373% * 0.1947% (0.65 0.02 0.02) = 0.008% QG GLU- 114 - HG3 PRO 52 11.98 +/- 0.65 0.001% * 0.2185% (0.73 0.02 0.02) = 0.000% QG GLU- 114 - HG2 PRO 58 11.78 +/- 0.95 0.001% * 0.1769% (0.59 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 12.72 +/- 0.47 0.001% * 0.2436% (0.81 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 14.41 +/- 0.73 0.000% * 0.2410% (0.80 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 14.19 +/- 1.45 0.000% * 0.1576% (0.52 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 13.63 +/- 0.32 0.000% * 0.0464% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 21.76 +/- 0.67 0.000% * 0.1951% (0.65 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 27.44 +/- 0.74 0.000% * 0.2847% (0.95 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 32.20 +/- 0.44 0.000% * 0.2304% (0.77 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 PRO 58 31.82 +/- 1.08 0.000% * 0.1576% (0.52 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 52 33.08 +/- 0.54 0.000% * 0.1947% (0.65 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 527 (2.08, 2.08, 28.73 ppm): 2 diagonal assignments: * HG3 PRO 52 - HG3 PRO 52 (1.00) kept HG2 PRO 58 - HG2 PRO 58 (0.81) kept Peak 528 (3.98, 2.08, 28.73 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.6, residual support = 204.0: * O T HD2 PRO 52 - HG3 PRO 52 2.39 +/- 0.21 99.930% * 96.9147% (1.00 6.60 204.02) = 100.000% kept HA SER 48 - HG3 PRO 52 8.68 +/- 0.39 0.047% * 0.2134% (0.73 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 PRO 58 12.05 +/- 0.27 0.007% * 0.2379% (0.81 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 13.10 +/- 0.31 0.004% * 0.1347% (0.46 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 15.18 +/- 0.51 0.002% * 0.2712% (0.92 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 15.41 +/- 0.33 0.002% * 0.1430% (0.49 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 58 13.00 +/- 0.52 0.004% * 0.0471% (0.16 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 17.66 +/- 0.40 0.001% * 0.1727% (0.59 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 58 16.14 +/- 0.48 0.001% * 0.0661% (0.23 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 19.35 +/- 0.66 0.000% * 0.1158% (0.39 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 20.67 +/- 0.57 0.000% * 0.1663% (0.57 0.02 0.02) = 0.000% HA VAL 18 - HG3 PRO 52 18.73 +/- 0.64 0.000% * 0.0817% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HG3 PRO 52 19.92 +/- 0.61 0.000% * 0.1002% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 22.86 +/- 0.64 0.000% * 0.2196% (0.75 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 23.22 +/- 0.43 0.000% * 0.1158% (0.39 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 25.02 +/- 0.71 0.000% * 0.1430% (0.49 0.02 0.02) = 0.000% HA ALA 120 - HG3 PRO 52 21.64 +/- 0.51 0.000% * 0.0581% (0.20 0.02 0.02) = 0.000% T HA GLN 32 - HG3 PRO 52 28.34 +/- 0.61 0.000% * 0.2779% (0.95 0.02 0.02) = 0.000% T HA GLN 32 - HG2 PRO 58 29.19 +/- 0.62 0.000% * 0.2250% (0.77 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 PRO 52 26.95 +/- 0.65 0.000% * 0.0733% (0.25 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 58 28.09 +/- 0.56 0.000% * 0.0811% (0.28 0.02 0.02) = 0.000% T HA GLU- 29 - HG2 PRO 58 29.15 +/- 0.57 0.000% * 0.0593% (0.20 0.02 0.02) = 0.000% T HA LYS+ 33 - HG2 PRO 58 28.69 +/- 0.53 0.000% * 0.0367% (0.12 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 PRO 52 29.42 +/- 0.44 0.000% * 0.0453% (0.15 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.17, 4.17, 63.73 ppm): 1 diagonal assignment: * HA CYS 53 - HA CYS 53 (1.00) kept Peak 530 (3.83, 4.17, 63.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 41.8: * O T HB2 CYS 53 - HA CYS 53 2.98 +/- 0.02 96.640% * 97.9889% (1.00 2.96 41.78) = 99.986% kept HD2 PRO 58 - HA CYS 53 5.73 +/- 0.20 1.972% * 0.3487% (0.53 0.02 0.02) = 0.007% HD3 PRO 52 - HA CYS 53 6.15 +/- 0.30 1.386% * 0.4552% (0.69 0.02 49.01) = 0.007% HA VAL 83 - HA CYS 53 19.82 +/- 0.52 0.001% * 0.2971% (0.45 0.02 0.02) = 0.000% HA GLN 30 - HA CYS 53 23.15 +/- 0.59 0.000% * 0.5065% (0.76 0.02 0.02) = 0.000% T HB3 SER 82 - HA CYS 53 21.82 +/- 0.57 0.001% * 0.1312% (0.20 0.02 0.02) = 0.000% HA GLU- 100 - HA CYS 53 26.49 +/- 0.29 0.000% * 0.2725% (0.41 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.34, 4.17, 63.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 41.8: * O T HB3 CYS 53 - HA CYS 53 2.69 +/- 0.05 93.921% * 97.1521% (1.00 2.96 41.78) = 99.961% kept HD3 PRO 93 - HA CYS 53 5.04 +/- 0.60 2.751% * 0.6216% (0.95 0.02 0.02) = 0.019% QB PHE 55 - HA CYS 53 4.95 +/- 0.56 2.898% * 0.5700% (0.87 0.02 0.02) = 0.018% HD2 ARG+ 54 - HA CYS 53 7.84 +/- 0.42 0.164% * 0.6513% (0.99 0.02 30.67) = 0.001% HB2 PHE 59 - HA CYS 53 7.35 +/- 0.62 0.266% * 0.3985% (0.61 0.02 0.02) = 0.001% HD3 PRO 68 - HA CYS 53 19.57 +/- 0.46 0.001% * 0.6066% (0.92 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.17, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 41.8: * O T HA CYS 53 - HB2 CYS 53 2.98 +/- 0.02 99.991% * 98.3742% (1.00 2.96 41.78) = 100.000% kept HA ILE 19 - HB2 CYS 53 16.15 +/- 0.54 0.004% * 0.5967% (0.90 0.02 0.02) = 0.000% HA GLU- 114 - HB2 CYS 53 16.99 +/- 0.20 0.003% * 0.1317% (0.20 0.02 0.02) = 0.000% HA THR 26 - HB2 CYS 53 22.71 +/- 0.59 0.001% * 0.3239% (0.49 0.02 0.02) = 0.000% T HA GLU- 25 - HB2 CYS 53 24.17 +/- 0.64 0.000% * 0.4570% (0.69 0.02 0.02) = 0.000% T HA SER 82 - HB2 CYS 53 21.01 +/- 0.58 0.001% * 0.1165% (0.18 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 533 (3.83, 3.83, 34.62 ppm): 1 diagonal assignment: * HB2 CYS 53 - HB2 CYS 53 (1.00) kept Peak 534 (3.34, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.8: * O T HB3 CYS 53 - HB2 CYS 53 1.75 +/- 0.00 99.897% * 97.1917% (1.00 3.00 41.78) = 99.999% kept HD3 PRO 93 - HB2 CYS 53 6.65 +/- 0.45 0.037% * 0.6129% (0.95 0.02 0.02) = 0.000% QB PHE 55 - HB2 CYS 53 6.75 +/- 0.48 0.034% * 0.5620% (0.87 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB2 CYS 53 7.02 +/- 0.52 0.027% * 0.6422% (0.99 0.02 30.67) = 0.000% HB2 PHE 59 - HB2 CYS 53 9.26 +/- 0.67 0.005% * 0.3930% (0.61 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYS 53 20.10 +/- 0.54 0.000% * 0.5981% (0.92 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 535 (4.17, 3.34, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 41.8: * O T HA CYS 53 - HB3 CYS 53 2.69 +/- 0.05 99.995% * 98.3742% (1.00 2.96 41.78) = 100.000% kept HA ILE 19 - HB3 CYS 53 16.25 +/- 0.48 0.002% * 0.5967% (0.90 0.02 0.02) = 0.000% HA GLU- 114 - HB3 CYS 53 16.51 +/- 0.29 0.002% * 0.1317% (0.20 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYS 53 23.45 +/- 0.70 0.000% * 0.4570% (0.69 0.02 0.02) = 0.000% HA THR 26 - HB3 CYS 53 22.22 +/- 0.60 0.000% * 0.3239% (0.49 0.02 0.02) = 0.000% HA SER 82 - HB3 CYS 53 19.83 +/- 0.80 0.001% * 0.1165% (0.18 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 536 (3.83, 3.34, 34.62 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.8: * O T HB2 CYS 53 - HB3 CYS 53 1.75 +/- 0.00 99.803% * 98.0170% (1.00 3.00 41.78) = 99.999% kept HD3 PRO 52 - HB3 CYS 53 5.47 +/- 0.74 0.171% * 0.4489% (0.69 0.02 49.01) = 0.001% HD2 PRO 58 - HB3 CYS 53 7.27 +/- 0.65 0.026% * 0.3438% (0.53 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYS 53 19.12 +/- 0.72 0.000% * 0.2930% (0.45 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYS 53 22.47 +/- 0.63 0.000% * 0.4994% (0.76 0.02 0.02) = 0.000% HB3 SER 82 - HB3 CYS 53 20.73 +/- 0.78 0.000% * 0.1293% (0.20 0.02 0.02) = 0.000% HA GLU- 100 - HB3 CYS 53 27.08 +/- 0.43 0.000% * 0.2686% (0.41 0.02 0.02) = 0.000% Distance limit 2.88 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 = 4.87, residual support = 161.7: * O T HB2 ARG+ 54 - HA ARG+ 54 2.77 +/- 0.05 98.011% * 97.0060% (1.00 4.87 161.66) = 99.997% kept HB ILE 119 - HA LEU 115 5.67 +/- 0.51 1.673% * 0.1063% (0.27 0.02 11.77) = 0.002% HB2 PRO 93 - HA ARG+ 54 8.11 +/- 0.51 0.169% * 0.3455% (0.87 0.02 0.02) = 0.001% HB VAL 108 - HA LEU 115 8.88 +/- 0.54 0.099% * 0.1215% (0.30 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 10.49 +/- 0.33 0.035% * 0.1063% (0.27 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 15.38 +/- 0.46 0.003% * 0.3455% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 17.37 +/- 0.42 0.002% * 0.3948% (0.99 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 14.39 +/- 0.33 0.005% * 0.1226% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 23.55 +/- 0.84 0.000% * 0.3455% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 23.69 +/- 1.18 0.000% * 0.2255% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 21.21 +/- 0.64 0.000% * 0.1063% (0.27 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 22.07 +/- 0.35 0.000% * 0.0981% (0.25 0.02 0.02) = 0.000% HB3 PRO 68 - HA ARG+ 54 21.94 +/- 1.21 0.000% * 0.0887% (0.22 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.87 +/- 0.78 0.001% * 0.0273% (0.07 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 22.64 +/- 1.00 0.000% * 0.0694% (0.17 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 31.59 +/- 0.43 0.000% * 0.3190% (0.80 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA ARG+ 54 25.56 +/- 1.20 0.000% * 0.0615% (0.15 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA LEU 115 27.26 +/- 1.74 0.000% * 0.0189% (0.05 0.02 0.02) = 0.000% T HG2 MET 11 - HA ARG+ 54 34.02 +/- 2.47 0.000% * 0.0698% (0.18 0.02 0.02) = 0.000% T HG2 MET 11 - HA LEU 115 34.68 +/- 2.98 0.000% * 0.0215% (0.05 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.08 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.9, residual support = 161.7: * O T HG2 ARG+ 54 - HA ARG+ 54 2.46 +/- 0.25 99.242% * 95.6173% (1.00 4.90 161.66) = 99.999% kept HB ILE 56 - HA ARG+ 54 6.49 +/- 0.14 0.335% * 0.1605% (0.41 0.02 0.02) = 0.001% T HB3 PRO 52 - HA ARG+ 54 7.90 +/- 0.07 0.105% * 0.1466% (0.38 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 7.87 +/- 0.35 0.109% * 0.1199% (0.31 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 8.43 +/- 0.24 0.071% * 0.1004% (0.26 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 8.06 +/- 0.33 0.099% * 0.0494% (0.13 0.02 0.02) = 0.000% HG LEU 123 - HA LEU 115 10.49 +/- 0.41 0.020% * 0.0451% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 14.38 +/- 0.35 0.003% * 0.1199% (0.31 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 17.68 +/- 0.48 0.001% * 0.3262% (0.84 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LEU 115 12.96 +/- 0.52 0.005% * 0.0451% (0.12 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 18.84 +/- 0.68 0.001% * 0.3605% (0.92 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 15.81 +/- 0.26 0.002% * 0.1202% (0.31 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 19.55 +/- 0.45 0.000% * 0.3896% (1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 19.72 +/- 0.53 0.000% * 0.3387% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 18.05 +/- 1.05 0.001% * 0.1109% (0.28 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 18.46 +/- 1.30 0.001% * 0.1191% (0.30 0.02 0.02) = 0.000% HG LEU 123 - HA ARG+ 54 19.54 +/- 0.68 0.000% * 0.1466% (0.38 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 115 14.38 +/- 0.59 0.003% * 0.0210% (0.05 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 23.01 +/- 0.78 0.000% * 0.3871% (0.99 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 24.96 +/- 0.45 0.000% * 0.3896% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 25.08 +/- 0.54 0.000% * 0.3769% (0.97 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LEU 115 20.70 +/- 0.44 0.000% * 0.1042% (0.27 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 21.95 +/- 0.43 0.000% * 0.1160% (0.30 0.02 0.02) = 0.000% HG12 ILE 103 - HA ARG+ 54 23.85 +/- 0.79 0.000% * 0.0684% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HA ARG+ 54 23.58 +/- 0.75 0.000% * 0.0603% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LEU 115 23.47 +/- 0.66 0.000% * 0.0334% (0.09 0.02 0.02) = 0.000% HB3 GLN 30 - HA LEU 115 21.31 +/- 0.38 0.000% * 0.0185% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ARG+ 54 31.62 +/- 0.68 0.000% * 0.1086% (0.28 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.986, support = 4.37, residual support = 140.4: * T HD2 ARG+ 54 - HA ARG+ 54 3.39 +/- 0.77 77.104% * 38.9220% (1.00 4.46 161.66) = 85.277% kept HB3 CYS 53 - HA ARG+ 54 5.25 +/- 0.37 8.378% * 33.2758% (0.99 3.84 30.67) = 7.922% kept QB PHE 55 - HA ARG+ 54 5.16 +/- 0.12 8.814% * 27.1288% (0.80 3.88 2.29) = 6.795% kept HB2 PHE 59 - HA LEU 115 5.88 +/- 0.37 4.690% * 0.0283% (0.16 0.02 22.18) = 0.004% HD3 PRO 93 - HA ARG+ 54 9.16 +/- 0.47 0.283% * 0.1567% (0.90 0.02 0.02) = 0.001% HB2 PHE 59 - HA ARG+ 54 9.24 +/- 0.51 0.270% * 0.0919% (0.53 0.02 0.02) = 0.001% QB PHE 55 - HA LEU 115 8.85 +/- 0.39 0.353% * 0.0431% (0.25 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 12.02 +/- 0.31 0.055% * 0.0482% (0.28 0.02 0.02) = 0.000% HB3 CYS 53 - HA LEU 115 13.05 +/- 0.31 0.032% * 0.0533% (0.30 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 15.98 +/- 0.80 0.010% * 0.0466% (0.27 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HA LEU 115 16.19 +/- 0.61 0.008% * 0.0538% (0.31 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 20.52 +/- 0.72 0.002% * 0.1516% (0.87 0.02 0.02) = 0.000% Distance limit 4.67 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 = 4.87, residual support = 161.7: * O T HA ARG+ 54 - HB2 ARG+ 54 2.77 +/- 0.05 99.963% * 97.7514% (1.00 4.87 161.66) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 14.39 +/- 0.33 0.005% * 0.2435% (0.61 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLU- 14 14.99 +/- 2.17 0.008% * 0.0265% (0.07 0.02 0.02) = 0.000% HA ALA 34 - HG2 MET 11 19.31 +/- 4.13 0.011% * 0.0174% (0.04 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ARG+ 54 17.21 +/- 0.36 0.002% * 0.0703% (0.18 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 21.90 +/- 0.71 0.000% * 0.2597% (0.65 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 11 21.34 +/- 4.39 0.005% * 0.0204% (0.05 0.02 0.02) = 0.000% HA ASN 28 - HB2 GLU- 14 18.18 +/- 1.67 0.002% * 0.0382% (0.10 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 26.94 +/- 0.37 0.000% * 0.3935% (0.98 0.02 0.02) = 0.000% HA GLU- 36 - HB2 GLU- 14 19.27 +/- 2.10 0.001% * 0.0311% (0.08 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 28.22 +/- 0.90 0.000% * 0.2597% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 29.65 +/- 0.44 0.000% * 0.1800% (0.45 0.02 0.02) = 0.000% T HA ARG+ 54 - HB2 GLU- 14 25.56 +/- 1.20 0.000% * 0.0590% (0.15 0.02 0.02) = 0.000% HA ASN 28 - HG2 MET 11 24.38 +/- 3.57 0.000% * 0.0251% (0.06 0.02 0.02) = 0.000% HA ALA 124 - HB2 GLU- 14 27.33 +/- 2.21 0.000% * 0.0579% (0.14 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 GLU- 14 25.96 +/- 1.13 0.000% * 0.0382% (0.10 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ARG+ 54 31.13 +/- 1.56 0.000% * 0.1116% (0.28 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 GLU- 14 24.23 +/- 2.57 0.000% * 0.0164% (0.04 0.02 0.02) = 0.000% T HA LEU 115 - HB2 GLU- 14 27.26 +/- 1.74 0.000% * 0.0358% (0.09 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 35.97 +/- 0.47 0.000% * 0.2112% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 MET 11 29.06 +/- 5.01 0.000% * 0.0108% (0.03 0.02 0.02) = 0.000% HA ALA 124 - HG2 MET 11 31.42 +/- 3.42 0.000% * 0.0380% (0.09 0.02 0.02) = 0.000% T HA ARG+ 54 - HG2 MET 11 34.02 +/- 2.47 0.000% * 0.0388% (0.10 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 MET 11 34.15 +/- 3.06 0.000% * 0.0251% (0.06 0.02 0.02) = 0.000% T HA LEU 115 - HG2 MET 11 34.68 +/- 2.98 0.000% * 0.0235% (0.06 0.02 0.02) = 0.000% HA GLU- 114 - HB2 GLU- 14 31.76 +/- 1.83 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% HA GLU- 114 - HG2 MET 11 38.98 +/- 3.18 0.000% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 543 (2.05, 2.05, 30.44 ppm): 3 diagonal assignments: * HB2 ARG+ 54 - HB2 ARG+ 54 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.02) kept HG2 MET 11 - HG2 MET 11 (0.02) kept Peak 545 (3.34, 2.05, 30.44 ppm): 18 chemical-shift based assignments, quality = 0.993, support = 4.82, residual support = 156.5: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.48 +/- 0.29 94.273% * 62.2608% (1.00 4.86 161.66) = 96.738% kept QB PHE 55 - HB2 ARG+ 54 4.17 +/- 0.32 5.409% * 36.5808% (0.80 3.57 2.29) = 3.261% kept HB3 CYS 53 - HB2 ARG+ 54 7.06 +/- 0.35 0.252% * 0.2540% (0.99 0.02 30.67) = 0.001% T HD3 PRO 93 - HB2 ARG+ 54 9.68 +/- 0.49 0.037% * 0.2298% (0.90 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 ARG+ 54 10.48 +/- 0.42 0.020% * 0.1348% (0.53 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 GLU- 14 16.35 +/- 2.09 0.007% * 0.0327% (0.13 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 22.49 +/- 0.59 0.000% * 0.2223% (0.87 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 MET 11 21.62 +/- 3.41 0.001% * 0.0215% (0.08 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 GLU- 14 24.00 +/- 1.16 0.000% * 0.0374% (0.15 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 GLU- 14 23.58 +/- 1.58 0.000% * 0.0198% (0.08 0.02 0.02) = 0.000% QB PHE 55 - HB2 GLU- 14 25.86 +/- 1.17 0.000% * 0.0302% (0.12 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HB2 GLU- 14 27.96 +/- 1.47 0.000% * 0.0377% (0.15 0.02 0.02) = 0.000% T HD3 PRO 93 - HB2 GLU- 14 27.81 +/- 1.22 0.000% * 0.0338% (0.13 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 11 32.80 +/- 2.65 0.000% * 0.0246% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 11 31.35 +/- 2.91 0.000% * 0.0130% (0.05 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 11 33.24 +/- 2.28 0.000% * 0.0198% (0.08 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG2 MET 11 36.33 +/- 2.51 0.000% * 0.0248% (0.10 0.02 0.02) = 0.000% T HD3 PRO 93 - HG2 MET 11 36.52 +/- 2.77 0.000% * 0.0222% (0.09 0.02 0.02) = 0.000% Distance limit 4.06 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 = 4.46, residual support = 161.7: * T HA ARG+ 54 - HD2 ARG+ 54 3.39 +/- 0.77 99.977% * 98.1027% (1.00 4.46 161.66) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 16.19 +/- 0.61 0.014% * 0.2671% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 22.89 +/- 0.67 0.002% * 0.2849% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HD2 ARG+ 54 19.17 +/- 0.57 0.006% * 0.0771% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 28.05 +/- 0.92 0.000% * 0.4317% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 29.08 +/- 1.21 0.000% * 0.2849% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 30.44 +/- 0.97 0.000% * 0.1974% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HD2 ARG+ 54 32.47 +/- 1.86 0.000% * 0.1224% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 36.82 +/- 1.02 0.000% * 0.2317% (0.53 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 551 (2.05, 3.34, 43.59 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.86, residual support = 161.7: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.48 +/- 0.29 99.982% * 97.7814% (1.00 4.86 161.66) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 10.98 +/- 0.49 0.016% * 0.3491% (0.87 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 17.41 +/- 0.80 0.001% * 0.3491% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 19.68 +/- 0.54 0.000% * 0.3989% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 26.63 +/- 1.34 0.000% * 0.3491% (0.87 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 ARG+ 54 26.68 +/- 1.73 0.000% * 0.2279% (0.57 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 ARG+ 54 24.33 +/- 1.74 0.000% * 0.0896% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 34.74 +/- 0.68 0.000% * 0.3223% (0.80 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD2 ARG+ 54 27.96 +/- 1.47 0.000% * 0.0621% (0.15 0.02 0.02) = 0.000% T HG2 MET 11 - HD2 ARG+ 54 36.33 +/- 2.51 0.000% * 0.0705% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 552 (1.86, 3.34, 43.59 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.82, residual support = 161.7: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.82 +/- 0.21 99.791% * 96.6557% (1.00 4.82 161.66) = 100.000% kept T HB3 PRO 52 - HD2 ARG+ 54 9.11 +/- 0.55 0.113% * 0.1504% (0.38 0.02 0.02) = 0.000% HB ILE 56 - HD2 ARG+ 54 9.14 +/- 0.55 0.093% * 0.1647% (0.41 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 20.23 +/- 0.44 0.001% * 0.3347% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 21.13 +/- 0.83 0.001% * 0.3699% (0.92 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 ARG+ 54 21.78 +/- 0.63 0.001% * 0.3476% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 22.43 +/- 0.78 0.000% * 0.3998% (1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 ARG+ 54 21.50 +/- 1.02 0.001% * 0.1504% (0.38 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 25.44 +/- 1.48 0.000% * 0.3971% (0.99 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 27.95 +/- 0.58 0.000% * 0.3998% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 27.82 +/- 0.98 0.000% * 0.3867% (0.97 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 ARG+ 54 26.94 +/- 0.79 0.000% * 0.0702% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 ARG+ 54 26.67 +/- 1.22 0.000% * 0.0618% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD2 ARG+ 54 34.69 +/- 1.12 0.000% * 0.1114% (0.28 0.02 0.02) = 0.000% Distance limit 3.58 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 = 3.18, residual support = 19.0: * O T QB PHE 55 - HA PHE 55 2.51 +/- 0.14 98.951% * 96.4621% (1.00 3.18 18.96) = 99.995% kept HD2 ARG+ 54 - HA PHE 55 5.85 +/- 0.51 0.705% * 0.4851% (0.80 0.02 2.29) = 0.004% HB2 PHE 59 - HA PHE 55 7.21 +/- 0.37 0.183% * 0.5434% (0.90 0.02 0.02) = 0.001% HB3 CYS 53 - HA PHE 55 7.97 +/- 0.37 0.104% * 0.5256% (0.87 0.02 0.02) = 0.001% HD3 PRO 93 - HA PHE 55 9.85 +/- 0.69 0.033% * 0.5939% (0.98 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 11.94 +/- 0.70 0.010% * 0.1279% (0.21 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 12.25 +/- 0.94 0.009% * 0.1413% (0.23 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 19.81 +/- 0.57 0.000% * 0.6005% (0.99 0.02 0.02) = 0.000% HB3 CYS 53 - HA VAL 42 15.71 +/- 0.33 0.002% * 0.1237% (0.20 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 16.27 +/- 0.50 0.001% * 0.1426% (0.24 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 16.09 +/- 0.20 0.001% * 0.1398% (0.23 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 21.86 +/- 0.86 0.000% * 0.1142% (0.19 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 556 (4.45, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.18, residual support = 19.0: * O T HA PHE 55 - QB PHE 55 2.51 +/- 0.14 97.995% * 98.5274% (1.00 3.18 18.96) = 99.989% kept HA ALA 110 - QB PHE 55 5.31 +/- 0.89 2.001% * 0.5368% (0.87 0.02 0.02) = 0.011% HA GLN 90 - QB PHE 55 15.04 +/- 1.05 0.003% * 0.5854% (0.95 0.02 0.02) = 0.000% T HA VAL 42 - QB PHE 55 16.27 +/- 0.50 0.001% * 0.3504% (0.57 0.02 0.02) = 0.000% Distance limit 3.16 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 = 4.45, residual support = 112.0: * O T HB ILE 56 - HA ILE 56 2.83 +/- 0.03 98.195% * 96.8404% (1.00 4.45 112.03) = 99.996% kept T HB3 PRO 58 - HA ILE 56 5.62 +/- 0.12 1.645% * 0.2120% (0.49 0.02 0.18) = 0.004% HG2 ARG+ 54 - HA ILE 56 8.84 +/- 0.22 0.108% * 0.1791% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 11.37 +/- 0.35 0.024% * 0.2992% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 12.71 +/- 0.34 0.012% * 0.3329% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 13.34 +/- 0.35 0.009% * 0.1953% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 17.51 +/- 0.75 0.002% * 0.2818% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 19.48 +/- 0.48 0.001% * 0.3163% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 21.28 +/- 0.46 0.001% * 0.3638% (0.84 0.02 0.02) = 0.000% HB ILE 103 - HA ILE 56 19.42 +/- 0.31 0.001% * 0.1635% (0.38 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 56 19.32 +/- 0.70 0.001% * 0.1486% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 22.60 +/- 0.50 0.000% * 0.2466% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 26.88 +/- 0.53 0.000% * 0.4204% (0.97 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 560 (1.27, 4.38, 60.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.0: * O QG2 ILE 56 - HA ILE 56 2.99 +/- 0.05 99.947% * 97.7509% (1.00 4.31 112.03) = 100.000% kept QB ALA 91 - HA ILE 56 12.39 +/- 1.08 0.027% * 0.3291% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 56 12.65 +/- 0.67 0.018% * 0.0897% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 18.16 +/- 0.34 0.002% * 0.4288% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 18.11 +/- 0.40 0.002% * 0.3291% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 21.11 +/- 0.33 0.001% * 0.2932% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 56 19.68 +/- 0.51 0.001% * 0.1701% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 56 19.56 +/- 0.53 0.001% * 0.0794% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA ILE 56 28.49 +/- 0.62 0.000% * 0.4288% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 56 22.42 +/- 0.53 0.001% * 0.1009% (0.22 0.02 0.02) = 0.000% Distance limit 4.00 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 = 3.9, residual support = 112.0: * O T QG1 ILE 56 - HA ILE 56 2.07 +/- 0.09 99.988% * 98.4138% (1.00 3.90 112.03) = 100.000% kept HB3 MET 92 - HA ILE 56 9.84 +/- 0.30 0.009% * 0.0998% (0.20 0.02 0.02) = 0.000% T QD LYS+ 106 - HA ILE 56 14.16 +/- 0.94 0.001% * 0.2454% (0.49 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 15.32 +/- 0.37 0.001% * 0.3261% (0.65 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 19.78 +/- 0.36 0.000% * 0.4941% (0.98 0.02 0.02) = 0.000% HB2 LEU 73 - HA ILE 56 16.95 +/- 0.69 0.000% * 0.1556% (0.31 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 18.46 +/- 0.26 0.000% * 0.2652% (0.53 0.02 0.02) = 0.000% Distance limit 3.14 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 = 4.45, residual support = 112.0: * O T HA ILE 56 - HB ILE 56 2.83 +/- 0.03 99.816% * 97.9043% (1.00 4.45 112.03) = 100.000% kept T HA PRO 58 - HB ILE 56 8.36 +/- 0.05 0.152% * 0.1224% (0.28 0.02 0.18) = 0.000% HA ASP- 113 - HB ILE 56 10.99 +/- 0.19 0.029% * 0.2849% (0.65 0.02 0.02) = 0.000% T HA LEU 123 - HB ILE 56 18.45 +/- 0.38 0.001% * 0.4317% (0.98 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 21.60 +/- 0.50 0.001% * 0.4166% (0.95 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 20.46 +/- 0.53 0.001% * 0.1810% (0.41 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 25.99 +/- 0.64 0.000% * 0.4394% (1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB ILE 56 22.44 +/- 0.45 0.000% * 0.1098% (0.25 0.02 0.02) = 0.000% HA SER 13 - HB ILE 56 28.95 +/- 1.04 0.000% * 0.1098% (0.25 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 564 (1.88, 1.88, 41.57 ppm): 1 diagonal assignment: * HB ILE 56 - HB ILE 56 (1.00) kept Peak 565 (1.27, 1.88, 41.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.22, residual support = 112.0: * O T QG2 ILE 56 - HB ILE 56 2.12 +/- 0.01 99.981% * 98.1355% (1.00 5.22 112.03) = 100.000% kept QB ALA 91 - HB ILE 56 10.17 +/- 1.08 0.015% * 0.2729% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 56 12.02 +/- 0.59 0.003% * 0.0744% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 18.49 +/- 0.44 0.000% * 0.3554% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 19.05 +/- 0.44 0.000% * 0.2729% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 20.10 +/- 0.44 0.000% * 0.2431% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 56 20.15 +/- 0.54 0.000% * 0.1410% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 56 20.16 +/- 0.64 0.000% * 0.0658% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 29.20 +/- 0.80 0.000% * 0.3554% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 56 23.24 +/- 0.63 0.000% * 0.0837% (0.22 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.72, 1.88, 41.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.61, residual support = 112.0: * O T QG1 ILE 56 - HB ILE 56 2.49 +/- 0.04 99.811% * 98.6545% (1.00 4.61 112.03) = 100.000% kept HB3 MET 92 - HB ILE 56 7.19 +/- 0.34 0.179% * 0.0846% (0.20 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 13.36 +/- 0.53 0.004% * 0.2766% (0.65 0.02 0.02) = 0.000% T QD LYS+ 106 - HB ILE 56 13.60 +/- 1.15 0.004% * 0.2081% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HB ILE 56 16.78 +/- 0.79 0.001% * 0.1320% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 20.52 +/- 0.60 0.000% * 0.4192% (0.98 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 19.38 +/- 0.44 0.000% * 0.2250% (0.53 0.02 0.02) = 0.000% Distance limit 2.81 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 = 5.22, residual support = 112.0: * O T HB ILE 56 - QG2 ILE 56 2.12 +/- 0.01 99.769% * 97.2978% (1.00 5.22 112.03) = 100.000% kept HB2 MET 92 - QG2 ILE 56 7.42 +/- 0.34 0.058% * 0.2559% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - QG2 ILE 56 7.00 +/- 0.15 0.079% * 0.1813% (0.49 0.02 0.18) = 0.000% HG2 ARG+ 54 - QG2 ILE 56 7.22 +/- 0.28 0.066% * 0.1532% (0.41 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 ILE 56 9.39 +/- 0.44 0.014% * 0.2847% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 10.60 +/- 0.48 0.007% * 0.1670% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 11.94 +/- 0.50 0.003% * 0.2410% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 13.64 +/- 0.39 0.001% * 0.2705% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 15.61 +/- 0.50 0.001% * 0.3112% (0.84 0.02 0.02) = 0.000% HB ILE 103 - QG2 ILE 56 14.79 +/- 0.45 0.001% * 0.1398% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 17.30 +/- 0.45 0.000% * 0.2109% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 56 16.39 +/- 0.78 0.001% * 0.1271% (0.34 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 21.44 +/- 0.65 0.000% * 0.3595% (0.97 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.27, 1.27, 17.92 ppm): 1 diagonal assignment: * QG2 ILE 56 - QG2 ILE 56 (1.00) kept Peak 571 (1.72, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.59, residual support = 112.0: * O T QG1 ILE 56 - QG2 ILE 56 2.13 +/- 0.02 99.803% * 98.6470% (1.00 4.59 112.03) = 100.000% kept HB3 MET 92 - QG2 ILE 56 6.18 +/- 0.25 0.174% * 0.0851% (0.20 0.02 0.02) = 0.000% HB ILE 89 - QG2 ILE 56 9.99 +/- 0.31 0.010% * 0.2782% (0.65 0.02 0.02) = 0.000% T QD LYS+ 106 - QG2 ILE 56 10.63 +/- 1.05 0.009% * 0.2093% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - QG2 ILE 56 11.99 +/- 0.63 0.003% * 0.1327% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 15.64 +/- 0.62 0.001% * 0.4215% (0.98 0.02 0.02) = 0.000% T QD LYS+ 99 - QG2 ILE 56 14.88 +/- 0.48 0.001% * 0.2262% (0.53 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.38, 1.72, 31.79 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.9, residual support = 112.0: * O T HA ILE 56 - QG1 ILE 56 2.07 +/- 0.09 99.919% * 97.6205% (1.00 3.90 112.03) = 100.000% kept HA PRO 58 - QG1 ILE 56 7.20 +/- 0.07 0.058% * 0.1390% (0.28 0.02 0.18) = 0.000% T HA ASP- 113 - QG1 ILE 56 8.59 +/- 0.19 0.020% * 0.3235% (0.65 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 14.28 +/- 0.38 0.001% * 0.4901% (0.98 0.02 0.02) = 0.000% T HA LYS+ 99 - QG1 ILE 56 17.31 +/- 0.32 0.000% * 0.4730% (0.95 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 16.32 +/- 0.37 0.000% * 0.2056% (0.41 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 21.52 +/- 0.45 0.000% * 0.4989% (1.00 0.02 0.02) = 0.000% HA GLU- 15 - QG1 ILE 56 19.26 +/- 0.50 0.000% * 0.1247% (0.25 0.02 0.02) = 0.000% HA SER 13 - QG1 ILE 56 25.16 +/- 1.07 0.000% * 0.1247% (0.25 0.02 0.02) = 0.000% Distance limit 3.30 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 = 4.61, residual support = 112.0: * O T HB ILE 56 - QG1 ILE 56 2.49 +/- 0.04 99.581% * 96.9519% (1.00 4.61 112.03) = 99.999% kept HB3 PRO 58 - QG1 ILE 56 6.79 +/- 0.16 0.245% * 0.2046% (0.49 0.02 0.18) = 0.001% HB2 MET 92 - QG1 ILE 56 8.42 +/- 0.36 0.070% * 0.2887% (0.69 0.02 0.02) = 0.000% T QB LYS+ 106 - QG1 ILE 56 9.25 +/- 0.36 0.039% * 0.3212% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG1 ILE 56 9.42 +/- 0.21 0.034% * 0.1728% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 10.19 +/- 0.37 0.022% * 0.1884% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 13.72 +/- 0.67 0.004% * 0.2719% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 15.99 +/- 0.44 0.001% * 0.3052% (0.73 0.02 0.02) = 0.000% HB ILE 103 - QG1 ILE 56 15.14 +/- 0.31 0.002% * 0.1577% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 17.96 +/- 0.40 0.001% * 0.3510% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - QG1 ILE 56 17.40 +/- 0.82 0.001% * 0.1433% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 19.36 +/- 0.42 0.000% * 0.2379% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 22.83 +/- 0.53 0.000% * 0.4056% (0.97 0.02 0.02) = 0.000% Distance limit 2.82 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 = 4.59, residual support = 112.0: * O T QG2 ILE 56 - QG1 ILE 56 2.13 +/- 0.02 99.970% * 97.8828% (1.00 4.59 112.03) = 100.000% kept QB ALA 91 - QG1 ILE 56 9.53 +/- 1.00 0.021% * 0.3098% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG1 ILE 56 10.93 +/- 0.53 0.006% * 0.0844% (0.20 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 15.22 +/- 0.30 0.001% * 0.4036% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 15.57 +/- 0.34 0.001% * 0.3098% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 18.11 +/- 0.31 0.000% * 0.2760% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - QG1 ILE 56 17.40 +/- 0.39 0.000% * 0.1601% (0.38 0.02 0.02) = 0.000% HG LEU 71 - QG1 ILE 56 16.88 +/- 0.46 0.000% * 0.0747% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG1 ILE 56 18.63 +/- 0.49 0.000% * 0.0950% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QG1 ILE 56 24.19 +/- 0.62 0.000% * 0.4036% (0.95 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.9, support = 6.39, residual support = 126.6: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 53.706% * 90.9143% (0.95 6.70 135.67) = 93.283% kept HA ILE 56 - HD2 PRO 58 3.89 +/- 0.20 46.124% * 7.6215% (0.26 2.02 0.18) = 6.716% kept HA THR 46 - HD2 PRO 58 10.16 +/- 0.36 0.145% * 0.1645% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 58 15.18 +/- 0.61 0.014% * 0.1427% (0.50 0.02 0.02) = 0.000% HA LEU 123 - HD2 PRO 58 17.51 +/- 0.36 0.006% * 0.1018% (0.36 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 20.89 +/- 0.59 0.002% * 0.2706% (0.94 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 21.79 +/- 0.40 0.001% * 0.2618% (0.91 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 27.05 +/- 0.98 0.000% * 0.2706% (0.94 0.02 0.02) = 0.000% HA LYS+ 99 - HD2 PRO 58 23.50 +/- 0.32 0.001% * 0.0418% (0.15 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 29.40 +/- 0.54 0.000% * 0.1427% (0.50 0.02 0.02) = 0.000% HA ASN 35 - HD2 PRO 58 27.80 +/- 0.46 0.000% * 0.0676% (0.24 0.02 0.02) = 0.000% Distance limit 3.86 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 = 6.61, residual support = 135.7: * O T HB2 PRO 58 - HD2 PRO 58 3.53 +/- 0.00 99.808% * 99.3473% (0.95 6.61 135.67) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 11.91 +/- 0.56 0.071% * 0.1701% (0.54 0.02 0.02) = 0.000% HG2 PRO 52 - HD2 PRO 58 11.01 +/- 0.43 0.113% * 0.0463% (0.15 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 17.53 +/- 0.34 0.007% * 0.2181% (0.69 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 28.17 +/- 0.69 0.000% * 0.1347% (0.42 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 58 30.81 +/- 0.53 0.000% * 0.0835% (0.26 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.783, support = 0.0198, residual support = 115.8: * O T HB3 PRO 58 - HD2 PRO 58 4.12 +/- 0.00 82.189% * 12.9891% (0.79 0.02 135.67) = 85.358% kept HB ILE 56 - HD2 PRO 58 5.61 +/- 0.14 13.171% * 12.9891% (0.79 0.02 0.18) = 13.678% kept HG2 ARG+ 54 - HD2 PRO 58 6.76 +/- 0.40 4.521% * 2.3994% (0.15 0.02 0.02) = 0.867% HB2 MET 92 - HD2 PRO 58 13.97 +/- 0.63 0.057% * 15.0076% (0.91 0.02 0.02) = 0.069% QB LYS+ 106 - HD2 PRO 58 15.96 +/- 0.43 0.025% * 6.3931% (0.39 0.02 0.02) = 0.013% HB3 ASP- 105 - HD2 PRO 58 16.55 +/- 0.37 0.020% * 2.7234% (0.17 0.02 0.02) = 0.004% T HB3 GLN 30 - HD2 PRO 58 22.56 +/- 0.53 0.003% * 15.5508% (0.95 0.02 0.02) = 0.004% HB3 GLN 90 - HD2 PRO 58 20.01 +/- 0.71 0.006% * 4.7997% (0.29 0.02 0.02) = 0.002% QB LYS+ 81 - HD2 PRO 58 21.10 +/- 0.51 0.005% * 5.8364% (0.36 0.02 0.02) = 0.002% T HB3 LYS+ 38 - HD2 PRO 58 28.78 +/- 0.51 0.001% * 14.7104% (0.89 0.02 0.02) = 0.001% QB LYS+ 33 - HD2 PRO 58 23.62 +/- 0.51 0.002% * 3.8776% (0.24 0.02 0.02) = 0.001% HG3 MET 11 - HD2 PRO 58 32.80 +/- 2.37 0.000% * 2.7234% (0.17 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 20 structures by 0.49 A, eliminated. Peak unassigned. Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.61, residual support = 135.7: * O T HG2 PRO 58 - HD2 PRO 58 2.85 +/- 0.18 99.810% * 98.8028% (0.95 6.61 135.67) = 100.000% kept T HG3 PRO 52 - HD2 PRO 58 10.13 +/- 0.31 0.053% * 0.2987% (0.95 0.02 0.02) = 0.000% HB2 PRO 93 - HD2 PRO 58 8.64 +/- 0.45 0.135% * 0.0922% (0.29 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 58 19.66 +/- 1.00 0.001% * 0.1121% (0.36 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 24.41 +/- 1.33 0.000% * 0.2961% (0.94 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 32.50 +/- 2.49 0.000% * 0.2928% (0.93 0.02 0.02) = 0.000% QB GLN 32 - HD2 PRO 58 26.18 +/- 0.65 0.000% * 0.0591% (0.19 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 58 26.01 +/- 0.91 0.000% * 0.0461% (0.15 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 587 (3.81, 3.81, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 58 - HD2 PRO 58 (0.89) kept Peak 588 (4.41, 4.41, 66.06 ppm): 1 diagonal assignment: * HA PRO 58 - HA PRO 58 (1.00) kept Peak 589 (2.35, 4.41, 66.06 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 135.7: * O T HB2 PRO 58 - HA PRO 58 2.30 +/- 0.00 99.994% * 99.2784% (1.00 5.98 135.67) = 100.000% kept T HB2 GLN 116 - HA PRO 58 12.73 +/- 0.62 0.004% * 0.1880% (0.57 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 16.42 +/- 0.33 0.001% * 0.2411% (0.73 0.02 0.02) = 0.000% HG2 PRO 52 - HA PRO 58 14.30 +/- 0.51 0.002% * 0.0512% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 26.68 +/- 0.48 0.000% * 0.1489% (0.45 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 58 30.35 +/- 0.52 0.000% * 0.0923% (0.28 0.02 0.02) = 0.000% Distance limit 2.98 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 = 6.18, residual support = 135.7: * O T HB3 PRO 58 - HA PRO 58 2.73 +/- 0.00 99.819% * 97.8788% (0.84 6.18 135.67) = 100.000% kept T HB ILE 56 - HA PRO 58 8.36 +/- 0.05 0.122% * 0.3167% (0.84 0.02 0.18) = 0.000% HG2 ARG+ 54 - HA PRO 58 9.78 +/- 0.57 0.051% * 0.0585% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 16.72 +/- 0.58 0.002% * 0.3659% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HA PRO 58 16.35 +/- 0.35 0.002% * 0.1559% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 21.27 +/- 0.52 0.000% * 0.3791% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 58 15.91 +/- 0.32 0.003% * 0.0664% (0.18 0.02 0.02) = 0.000% QB LYS+ 81 - HA PRO 58 22.46 +/- 0.48 0.000% * 0.1423% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 58 22.05 +/- 0.59 0.000% * 0.1170% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 26.57 +/- 0.58 0.000% * 0.3586% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 58 21.86 +/- 0.60 0.000% * 0.0945% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HA PRO 58 29.85 +/- 2.32 0.000% * 0.0664% (0.18 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.08, 4.41, 66.06 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 135.7: * O T HG2 PRO 58 - HA PRO 58 3.96 +/- 0.03 99.660% * 98.6772% (1.00 5.98 135.67) = 99.999% kept HB2 PRO 93 - HA PRO 58 10.87 +/- 0.31 0.237% * 0.1019% (0.31 0.02 0.02) = 0.000% T HG3 PRO 52 - HA PRO 58 13.25 +/- 0.38 0.072% * 0.3301% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 58 16.24 +/- 1.12 0.023% * 0.1239% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 21.81 +/- 1.37 0.004% * 0.3272% (0.99 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 29.56 +/- 2.47 0.001% * 0.3235% (0.98 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 58 24.89 +/- 0.62 0.002% * 0.0653% (0.20 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 58 26.20 +/- 0.78 0.001% * 0.0509% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.15 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.7, residual support = 135.7: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.373% * 99.1896% (0.95 6.70 135.67) = 99.999% kept HB2 CYS 53 - HA PRO 58 8.87 +/- 0.36 0.624% * 0.1067% (0.34 0.02 0.02) = 0.001% HA VAL 83 - HA PRO 58 25.01 +/- 0.59 0.001% * 0.3066% (0.98 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 26.08 +/- 0.28 0.001% * 0.3101% (0.99 0.02 0.02) = 0.000% T HA LYS+ 38 - HA PRO 58 25.64 +/- 0.37 0.001% * 0.0870% (0.28 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 135.7: * O T HA PRO 58 - HB2 PRO 58 2.30 +/- 0.00 99.735% * 98.1366% (1.00 5.98 135.67) = 100.000% kept HA ILE 56 - HB2 PRO 58 6.22 +/- 0.16 0.259% * 0.0913% (0.28 0.02 0.18) = 0.000% HA THR 46 - HB2 PRO 58 13.17 +/- 0.33 0.003% * 0.1991% (0.61 0.02 0.02) = 0.000% HA GLN 17 - HB2 PRO 58 14.41 +/- 0.71 0.002% * 0.1727% (0.53 0.02 0.02) = 0.000% HA LEU 123 - HB2 PRO 58 15.60 +/- 0.44 0.001% * 0.1232% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 20.24 +/- 0.75 0.000% * 0.3275% (1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 21.68 +/- 0.36 0.000% * 0.3168% (0.97 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 26.19 +/- 1.14 0.000% * 0.3275% (1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 29.03 +/- 0.64 0.000% * 0.1727% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PRO 58 23.65 +/- 0.27 0.000% * 0.0507% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HB2 PRO 58 28.12 +/- 0.41 0.000% * 0.0819% (0.25 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 594 (2.35, 2.35, 31.07 ppm): 1 diagonal assignment: * HB2 PRO 58 - HB2 PRO 58 (1.00) kept Peak 595 (1.89, 2.35, 31.07 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.19, residual support = 135.7: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.989% * 96.9044% (0.84 4.19 135.67) = 100.000% kept HB ILE 56 - HB2 PRO 58 8.66 +/- 0.10 0.007% * 0.4621% (0.84 0.02 0.18) = 0.000% HG2 ARG+ 54 - HB2 PRO 58 9.62 +/- 0.50 0.004% * 0.0854% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 17.22 +/- 0.56 0.000% * 0.5339% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 PRO 58 17.30 +/- 0.38 0.000% * 0.2275% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 58 17.01 +/- 0.29 0.000% * 0.0969% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 23.48 +/- 0.49 0.000% * 0.5533% (1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 58 23.76 +/- 0.48 0.000% * 0.2076% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 58 23.12 +/- 0.67 0.000% * 0.1708% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 28.38 +/- 0.57 0.000% * 0.5234% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 58 23.84 +/- 0.60 0.000% * 0.1380% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 58 31.83 +/- 2.34 0.000% * 0.0969% (0.18 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 596 (2.08, 2.35, 31.07 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 135.7: * O T HG2 PRO 58 - HB2 PRO 58 2.89 +/- 0.19 99.965% * 98.0356% (1.00 4.00 135.67) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 13.63 +/- 0.32 0.010% * 0.4902% (1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 PRO 58 11.81 +/- 0.38 0.022% * 0.1513% (0.31 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 58 17.86 +/- 1.06 0.002% * 0.1840% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 23.95 +/- 1.41 0.000% * 0.4858% (0.99 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 31.54 +/- 2.49 0.000% * 0.4805% (0.98 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 58 26.84 +/- 0.60 0.000% * 0.0970% (0.20 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 58 28.16 +/- 0.81 0.000% * 0.0756% (0.15 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.01 A, kept. Peak 597 (3.81, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.61, residual support = 135.7: * O T HD2 PRO 58 - HB2 PRO 58 3.53 +/- 0.00 99.755% * 99.1788% (0.95 6.61 135.67) = 100.000% kept HB2 CYS 53 - HB2 PRO 58 9.67 +/- 0.34 0.244% * 0.1081% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HB2 PRO 58 26.73 +/- 0.55 0.001% * 0.3107% (0.98 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 27.84 +/- 0.29 0.000% * 0.3142% (0.99 0.02 0.02) = 0.000% T HA LYS+ 38 - HB2 PRO 58 27.52 +/- 0.37 0.000% * 0.0881% (0.28 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.18, residual support = 135.7: * O T HA PRO 58 - HB3 PRO 58 2.73 +/- 0.00 98.657% * 98.1967% (0.84 6.18 135.67) = 99.999% kept T HA ILE 56 - HB3 PRO 58 5.62 +/- 0.12 1.324% * 0.0883% (0.23 0.02 0.18) = 0.001% HA THR 46 - HB3 PRO 58 13.24 +/- 0.31 0.008% * 0.1927% (0.51 0.02 0.02) = 0.000% HA GLN 17 - HB3 PRO 58 14.44 +/- 0.65 0.005% * 0.1671% (0.44 0.02 0.02) = 0.000% HA LEU 123 - HB3 PRO 58 14.06 +/- 0.42 0.005% * 0.1192% (0.31 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 20.19 +/- 0.67 0.001% * 0.3170% (0.83 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 20.52 +/- 0.38 0.001% * 0.3066% (0.81 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 26.28 +/- 1.13 0.000% * 0.3170% (0.83 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PRO 58 22.42 +/- 0.30 0.000% * 0.0490% (0.13 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 28.15 +/- 0.59 0.000% * 0.1671% (0.44 0.02 0.02) = 0.000% HA ASN 35 - HB3 PRO 58 27.14 +/- 0.42 0.000% * 0.0792% (0.21 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.35, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.19, residual support = 135.7: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.997% * 98.9744% (0.84 4.19 135.67) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 10.48 +/- 0.70 0.002% * 0.2672% (0.47 0.02 0.02) = 0.000% T HB3 PHE 97 - HB3 PRO 58 16.52 +/- 0.33 0.000% * 0.3427% (0.61 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 PRO 58 14.71 +/- 0.50 0.000% * 0.0728% (0.13 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 26.99 +/- 0.60 0.000% * 0.2116% (0.37 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 58 32.28 +/- 0.43 0.000% * 0.1312% (0.23 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 600 (1.89, 1.89, 31.07 ppm): 1 diagonal assignment: * HB3 PRO 58 - HB3 PRO 58 (0.70) kept Peak 601 (2.08, 1.89, 31.07 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.19, residual support = 135.7: * O T HG2 PRO 58 - HB3 PRO 58 2.35 +/- 0.15 99.988% * 98.1247% (0.84 4.19 135.67) = 100.000% kept T HG3 PRO 52 - HB3 PRO 58 13.79 +/- 0.33 0.003% * 0.4679% (0.84 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 PRO 58 11.67 +/- 0.33 0.008% * 0.1444% (0.26 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 58 17.21 +/- 0.90 0.001% * 0.1756% (0.31 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 24.08 +/- 1.44 0.000% * 0.4638% (0.83 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 31.57 +/- 2.54 0.000% * 0.4587% (0.82 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 58 26.31 +/- 0.56 0.000% * 0.0926% (0.17 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 58 27.95 +/- 0.78 0.000% * 0.0722% (0.13 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 2 structures by 0.04 A, kept. Peak 602 (3.81, 1.89, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 6.95, residual support = 135.7: * O T HD2 PRO 58 - HB3 PRO 58 4.12 +/- 0.00 99.571% * 99.2185% (0.79 6.95 135.67) = 100.000% kept HB2 CYS 53 - HB3 PRO 58 10.28 +/- 0.33 0.424% * 0.1029% (0.28 0.02 0.02) = 0.000% HA VAL 83 - HB3 PRO 58 26.25 +/- 0.52 0.002% * 0.2957% (0.82 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 PRO 58 26.64 +/- 0.32 0.001% * 0.2990% (0.83 0.02 0.02) = 0.000% T HA LYS+ 38 - HB3 PRO 58 26.44 +/- 0.38 0.001% * 0.0839% (0.23 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.23 A, kept. Peak 603 (4.41, 2.08, 28.60 ppm): 22 chemical-shift based assignments, quality = 0.976, support = 5.8, residual support = 131.1: * O T HA PRO 58 - HG2 PRO 58 3.96 +/- 0.03 44.716% * 93.6978% (1.00 5.98 135.67) = 96.620% kept HA ILE 56 - HG2 PRO 58 3.91 +/- 0.35 49.982% * 2.9162% (0.28 0.67 0.18) = 3.361% kept HA THR 46 - HG3 PRO 52 5.82 +/- 0.46 4.788% * 0.1539% (0.49 0.02 0.02) = 0.017% HA ILE 56 - HG3 PRO 52 8.80 +/- 0.44 0.389% * 0.0705% (0.23 0.02 0.02) = 0.001% HA THR 46 - HG2 PRO 58 12.07 +/- 0.32 0.055% * 0.1901% (0.61 0.02 0.02) = 0.000% T HA PRO 58 - HG3 PRO 52 13.25 +/- 0.38 0.032% * 0.2537% (0.81 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 15.85 +/- 0.58 0.011% * 0.1649% (0.53 0.02 0.02) = 0.000% HA LEU 123 - HG2 PRO 58 15.38 +/- 0.57 0.013% * 0.1176% (0.38 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 21.23 +/- 0.63 0.002% * 0.3025% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 21.56 +/- 0.59 0.002% * 0.3127% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 20.57 +/- 0.88 0.002% * 0.1335% (0.43 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 24.07 +/- 0.36 0.001% * 0.2449% (0.78 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 25.20 +/- 0.61 0.001% * 0.2532% (0.81 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 27.77 +/- 1.10 0.000% * 0.3127% (1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 PRO 52 24.30 +/- 0.62 0.001% * 0.0952% (0.30 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 PRO 58 22.93 +/- 0.55 0.001% * 0.0484% (0.15 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 31.42 +/- 1.00 0.000% * 0.2532% (0.81 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 29.20 +/- 0.68 0.000% * 0.1649% (0.53 0.02 0.02) = 0.000% HA ASN 35 - HG2 PRO 58 27.70 +/- 0.56 0.000% * 0.0782% (0.25 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 PRO 52 24.89 +/- 0.40 0.001% * 0.0392% (0.12 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 31.83 +/- 0.51 0.000% * 0.1335% (0.43 0.02 0.02) = 0.000% HA ASN 35 - HG3 PRO 52 28.40 +/- 0.62 0.000% * 0.0633% (0.20 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.328, support = 5.53, residual support = 188.1: O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 94.638% * 15.4600% (0.12 5.99 204.02) = 76.774% kept * O T HB2 PRO 58 - HG2 PRO 58 2.89 +/- 0.19 5.357% * 82.6325% (1.00 4.00 135.67) = 23.226% kept HB2 GLN 116 - HG2 PRO 58 9.62 +/- 0.91 0.004% * 0.2339% (0.57 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 13.63 +/- 0.32 0.000% * 0.3345% (0.81 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 12.72 +/- 0.47 0.001% * 0.0637% (0.15 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 PRO 58 16.74 +/- 0.57 0.000% * 0.3000% (0.73 0.02 0.02) = 0.000% HB2 GLN 116 - HG3 PRO 52 15.93 +/- 0.65 0.000% * 0.1894% (0.46 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 19.23 +/- 0.45 0.000% * 0.2429% (0.59 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 27.46 +/- 0.85 0.000% * 0.1852% (0.45 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 29.11 +/- 0.69 0.000% * 0.1500% (0.36 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 27.44 +/- 0.74 0.000% * 0.0930% (0.23 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 32.20 +/- 0.44 0.000% * 0.1149% (0.28 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.89, 2.08, 28.60 ppm): 24 chemical-shift based assignments, quality = 0.835, support = 4.19, residual support = 135.6: * O T HB3 PRO 58 - HG2 PRO 58 2.35 +/- 0.15 95.153% * 94.1914% (0.84 4.19 135.67) = 99.978% kept HB2 MET 92 - HG3 PRO 52 5.41 +/- 0.86 4.160% * 0.4202% (0.78 0.02 0.02) = 0.019% HB ILE 56 - HG3 PRO 52 6.12 +/- 0.48 0.345% * 0.3636% (0.68 0.02 0.02) = 0.001% HB ILE 56 - HG2 PRO 58 6.46 +/- 0.24 0.221% * 0.4492% (0.84 0.02 0.18) = 0.001% HG2 ARG+ 54 - HG3 PRO 52 7.88 +/- 0.36 0.073% * 0.0672% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.29 +/- 0.44 0.029% * 0.0830% (0.15 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 11.64 +/- 0.66 0.007% * 0.1344% (0.25 0.02 0.02) = 0.000% T HB3 PRO 58 - HG3 PRO 52 13.79 +/- 0.33 0.002% * 0.3636% (0.68 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 15.01 +/- 0.47 0.001% * 0.5190% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 PRO 52 14.25 +/- 0.40 0.002% * 0.1790% (0.33 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 14.15 +/- 0.62 0.002% * 0.1634% (0.30 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 PRO 58 15.53 +/- 0.61 0.001% * 0.2211% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.47 +/- 0.62 0.001% * 0.0942% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 22.24 +/- 0.62 0.000% * 0.4354% (0.81 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 23.42 +/- 0.49 0.000% * 0.5378% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 18.09 +/- 0.56 0.000% * 0.0762% (0.14 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.31 +/- 0.69 0.000% * 0.1660% (0.31 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.64 +/- 0.48 0.000% * 0.2018% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 28.20 +/- 0.71 0.000% * 0.5087% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 24.04 +/- 0.55 0.000% * 0.1341% (0.25 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 24.66 +/- 0.42 0.000% * 0.1086% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 31.21 +/- 0.53 0.000% * 0.4118% (0.77 0.02 0.02) = 0.000% T HG3 MET 11 - HG2 PRO 58 33.42 +/- 2.39 0.000% * 0.0942% (0.18 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 PRO 52 37.13 +/- 2.52 0.000% * 0.0762% (0.14 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 2 structures by 0.03 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 = 6.61, residual support = 135.7: * O T HD2 PRO 58 - HG2 PRO 58 2.85 +/- 0.18 98.008% * 98.2868% (0.95 6.61 135.67) = 99.998% kept HB2 CYS 53 - HG3 PRO 52 5.76 +/- 0.57 1.835% * 0.0868% (0.28 0.02 49.01) = 0.002% T HD2 PRO 58 - HG3 PRO 52 10.13 +/- 0.31 0.052% * 0.2406% (0.77 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 PRO 58 8.99 +/- 0.35 0.103% * 0.1072% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 18.79 +/- 0.48 0.001% * 0.2493% (0.79 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 25.48 +/- 0.59 0.000% * 0.3079% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 27.14 +/- 0.55 0.000% * 0.3114% (0.99 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 28.44 +/- 0.55 0.000% * 0.2521% (0.80 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 58 27.21 +/- 0.62 0.000% * 0.0873% (0.28 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 52 29.33 +/- 0.45 0.000% * 0.0707% (0.23 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 608 (4.35, 4.35, 60.90 ppm): 1 diagonal assignment: * HA PHE 59 - HA PHE 59 (1.00) kept Peak 609 (3.32, 4.35, 60.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.98, residual support = 55.0: * O T HB2 PHE 59 - HA PHE 59 2.90 +/- 0.29 99.733% * 97.5978% (1.00 2.98 55.04) = 99.999% kept QB PHE 55 - HA PHE 59 8.51 +/- 0.39 0.175% * 0.5878% (0.90 0.02 0.02) = 0.001% HD3 PRO 68 - HA PHE 59 11.69 +/- 0.57 0.029% * 0.5474% (0.84 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 59 11.40 +/- 0.64 0.035% * 0.3975% (0.61 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 13.53 +/- 0.26 0.011% * 0.5248% (0.80 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 12.89 +/- 0.91 0.017% * 0.3448% (0.53 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 610 (3.16, 4.35, 60.90 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 55.0: * O T HB3 PHE 59 - HA PHE 59 2.65 +/- 0.23 99.999% * 99.7733% (1.00 3.95 55.04) = 100.000% kept HB3 TRP 49 - HA PHE 59 19.99 +/- 0.24 0.001% * 0.2267% (0.45 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 611 (4.35, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.98, residual support = 55.0: * O T HA PHE 59 - HB2 PHE 59 2.90 +/- 0.29 99.947% * 98.9260% (1.00 2.98 55.04) = 100.000% kept HA ASP- 113 - HB2 PHE 59 10.37 +/- 0.76 0.049% * 0.3761% (0.57 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 18.49 +/- 0.74 0.002% * 0.4297% (0.65 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PHE 59 18.62 +/- 0.59 0.002% * 0.1656% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HB2 PHE 59 23.52 +/- 0.74 0.000% * 0.1025% (0.15 0.02 0.02) = 0.000% Distance limit 3.23 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% * 99.7400% (1.00 3.44 55.04) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 17.86 +/- 0.62 0.000% * 0.2600% (0.45 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 614 (4.35, 3.16, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 55.0: * O T HA PHE 59 - HB3 PHE 59 2.65 +/- 0.23 99.957% * 99.1873% (1.00 3.95 55.04) = 100.000% kept HA ASP- 113 - HB3 PHE 59 9.84 +/- 0.40 0.041% * 0.2846% (0.57 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 19.21 +/- 0.59 0.001% * 0.3252% (0.65 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PHE 59 19.11 +/- 0.34 0.001% * 0.1253% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HB3 PHE 59 24.13 +/- 0.55 0.000% * 0.0776% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 615 (3.32, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 55.0: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.959% * 97.9133% (1.00 3.44 55.04) = 100.000% kept QB PHE 55 - HB3 PHE 59 6.66 +/- 0.33 0.035% * 0.5105% (0.90 0.02 0.02) = 0.000% HB3 CYS 53 - HB3 PHE 59 9.98 +/- 0.77 0.003% * 0.3453% (0.61 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 11.40 +/- 0.59 0.001% * 0.4558% (0.80 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 11.88 +/- 0.80 0.001% * 0.2995% (0.53 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 13.93 +/- 0.60 0.000% * 0.4755% (0.84 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.16, 3.16, 39.73 ppm): 1 diagonal assignment: * HB3 PHE 59 - HB3 PHE 59 (1.00) kept Peak 617 (3.92, 3.92, 62.21 ppm): 1 diagonal assignment: * HA PHE 60 - HA PHE 60 (1.00) kept Peak 618 (3.40, 3.92, 62.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.0: * O T HB2 PHE 60 - HA PHE 60 3.01 +/- 0.04 99.992% * 99.5069% (1.00 4.00 70.02) = 100.000% kept HB2 TRP 87 - HA PHE 60 14.41 +/- 0.33 0.008% * 0.4931% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 619 (2.97, 3.92, 62.21 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.0: * O T HB3 PHE 60 - HA PHE 60 2.37 +/- 0.06 99.983% * 98.9080% (1.00 4.00 70.02) = 100.000% kept HB2 PHE 97 - HA PHE 60 10.69 +/- 0.27 0.012% * 0.2602% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 13.38 +/- 1.05 0.004% * 0.4678% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 15.74 +/- 0.35 0.001% * 0.2407% (0.49 0.02 0.02) = 0.000% HB2 ASN 35 - HA PHE 60 20.58 +/- 0.58 0.000% * 0.1233% (0.25 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 620 (3.92, 3.40, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.0: * O T HA PHE 60 - HB2 PHE 60 3.01 +/- 0.04 99.897% * 99.2051% (1.00 4.00 70.02) = 100.000% kept HB THR 94 - HB2 PHE 60 10.63 +/- 0.40 0.053% * 0.1104% (0.22 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 60 12.04 +/- 0.22 0.024% * 0.1692% (0.34 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 60 13.56 +/- 0.31 0.012% * 0.3009% (0.61 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 60 14.06 +/- 0.37 0.010% * 0.0765% (0.15 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 60 15.96 +/- 0.26 0.004% * 0.1379% (0.28 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 621 (3.40, 3.40, 40.02 ppm): 1 diagonal assignment: * HB2 PHE 60 - HB2 PHE 60 (1.00) kept Peak 622 (2.97, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.0: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.999% * 98.9080% (1.00 4.00 70.02) = 100.000% kept QE LYS+ 106 - HB2 PHE 60 14.82 +/- 1.15 0.000% * 0.4678% (0.95 0.02 0.02) = 0.000% HB2 PHE 97 - HB2 PHE 60 13.28 +/- 0.35 0.001% * 0.2602% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 16.28 +/- 0.51 0.000% * 0.2407% (0.49 0.02 0.02) = 0.000% HB2 ASN 35 - HB2 PHE 60 22.70 +/- 0.65 0.000% * 0.1233% (0.25 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 623 (3.92, 2.97, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.0: * O T HA PHE 60 - HB3 PHE 60 2.37 +/- 0.06 99.958% * 99.2051% (1.00 4.00 70.02) = 100.000% kept HB THR 94 - HB3 PHE 60 9.24 +/- 0.40 0.030% * 0.1104% (0.22 0.02 0.02) = 0.000% QB SER 117 - HB3 PHE 60 13.10 +/- 0.26 0.004% * 0.3009% (0.61 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 PHE 60 12.76 +/- 0.34 0.004% * 0.1692% (0.34 0.02 0.02) = 0.000% QB SER 48 - HB3 PHE 60 13.84 +/- 0.44 0.003% * 0.0765% (0.15 0.02 0.02) = 0.000% HA LYS+ 121 - HB3 PHE 60 15.30 +/- 0.32 0.001% * 0.1379% (0.28 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 624 (3.40, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 70.0: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 100.000% * 99.5069% (1.00 4.00 70.02) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 13.65 +/- 0.32 0.000% * 0.4931% (0.99 0.02 0.02) = 0.000% Distance limit 2.69 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 2.12 +/- 0.01 99.875% * 93.9347% (1.00 2.21 18.02) = 99.999% kept QG LYS+ 66 - HA ALA 61 6.95 +/- 0.44 0.085% * 0.7095% (0.84 0.02 0.02) = 0.001% HB3 LEU 67 - HA ALA 61 9.40 +/- 0.79 0.016% * 0.8197% (0.97 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 11.54 +/- 0.32 0.004% * 0.7841% (0.92 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 61 12.31 +/- 0.58 0.003% * 0.7368% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 61 10.29 +/- 0.41 0.008% * 0.2362% (0.28 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 12.16 +/- 0.58 0.003% * 0.5495% (0.65 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 61 11.60 +/- 0.67 0.004% * 0.1681% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 17.99 +/- 1.22 0.000% * 0.8035% (0.95 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 61 14.26 +/- 1.11 0.001% * 0.1681% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 61 17.33 +/- 0.77 0.000% * 0.2622% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 18.69 +/- 1.30 0.000% * 0.3808% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 24.03 +/- 1.20 0.000% * 0.4469% (0.53 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.74, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 18.0: * O T HA ALA 61 - QB ALA 61 2.12 +/- 0.01 99.507% * 96.5592% (1.00 2.21 18.02) = 99.998% kept HD3 PRO 58 - QB ALA 61 5.59 +/- 0.15 0.301% * 0.3915% (0.45 0.02 0.75) = 0.001% HD3 PRO 58 - QB ALA 110 6.15 +/- 0.37 0.177% * 0.2897% (0.33 0.02 0.02) = 0.001% HD2 PRO 68 - QB ALA 61 10.82 +/- 0.50 0.006% * 0.8259% (0.95 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 11.54 +/- 0.32 0.004% * 0.6461% (0.74 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 61 12.28 +/- 0.42 0.003% * 0.1944% (0.22 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 110 12.96 +/- 0.50 0.002% * 0.1438% (0.16 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 18.67 +/- 0.68 0.000% * 0.6112% (0.70 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 61 18.03 +/- 0.51 0.000% * 0.1944% (0.22 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 110 18.23 +/- 0.47 0.000% * 0.1438% (0.16 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 629 (1.43, 1.43, 17.92 ppm): 2 diagonal assignments: * QB ALA 61 - QB ALA 61 (1.00) kept QB ALA 110 - QB ALA 110 (0.68) kept Peak 630 (4.22, 4.22, 57.45 ppm): 1 diagonal assignment: * HA ASP- 62 - HA ASP- 62 (1.00) kept Peak 631 (2.65, 4.22, 57.45 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HA ASP- 62 2.78 +/- 0.16 99.998% * 99.6240% (1.00 3.00 41.03) = 100.000% kept HB2 PRO 52 - HA ASP- 62 16.55 +/- 0.49 0.002% * 0.3760% (0.57 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 632 (2.45, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HA ASP- 62 2.93 +/- 0.12 99.997% * 98.2309% (0.98 3.00 41.03) = 100.000% kept HG3 MET 96 - HA ASP- 62 17.36 +/- 0.42 0.002% * 0.5795% (0.87 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 25.26 +/- 1.76 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 26.73 +/- 0.73 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 26.66 +/- 0.98 0.000% * 0.3252% (0.49 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 633 (4.22, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB2 ASP- 62 2.78 +/- 0.16 99.982% * 98.8355% (1.00 3.00 41.03) = 100.000% kept HA SER 117 - HB2 ASP- 62 12.13 +/- 0.80 0.018% * 0.3730% (0.57 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 24.55 +/- 0.33 0.000% * 0.6082% (0.92 0.02 0.02) = 0.000% HA SER 82 - HB2 ASP- 62 27.99 +/- 0.55 0.000% * 0.1832% (0.28 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 634 (2.65, 2.65, 41.28 ppm): 1 diagonal assignment: * HB2 ASP- 62 - HB2 ASP- 62 (1.00) kept Peak 635 (2.45, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HB2 ASP- 62 1.75 +/- 0.00 100.000% * 98.2309% (0.98 3.00 41.03) = 100.000% kept HG3 MET 96 - HB2 ASP- 62 16.50 +/- 0.82 0.000% * 0.5795% (0.87 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 26.13 +/- 1.68 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 26.17 +/- 0.96 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 27.56 +/- 0.88 0.000% * 0.3252% (0.49 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 636 (4.22, 2.45, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB3 ASP- 62 2.93 +/- 0.12 99.977% * 98.8355% (0.98 3.00 41.03) = 100.000% kept HA SER 117 - HB3 ASP- 62 12.01 +/- 0.45 0.022% * 0.3730% (0.55 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 24.25 +/- 0.57 0.000% * 0.6082% (0.90 0.02 0.02) = 0.000% HA SER 82 - HB3 ASP- 62 27.53 +/- 0.73 0.000% * 0.1832% (0.27 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 637 (2.65, 2.45, 41.28 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HB3 ASP- 62 1.75 +/- 0.00 100.000% * 99.6240% (0.98 3.00 41.03) = 100.000% kept T HB2 PRO 52 - HB3 ASP- 62 14.70 +/- 0.85 0.000% * 0.3760% (0.55 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 638 (2.45, 2.45, 41.28 ppm): 1 diagonal assignment: * HB3 ASP- 62 - HB3 ASP- 62 (0.96) kept Peak 639 (3.50, 3.50, 57.67 ppm): 1 diagonal assignment: * HA LEU 63 - HA LEU 63 (1.00) kept Peak 640 (1.34, 3.50, 57.67 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 243.1: * O T HB2 LEU 63 - HA LEU 63 2.95 +/- 0.05 99.660% * 97.4956% (1.00 6.28 243.06) = 99.999% kept HB3 ASP- 44 - HA LEU 63 8.20 +/- 0.48 0.238% * 0.3043% (0.98 0.02 0.02) = 0.001% QB ALA 124 - HA LEU 63 10.60 +/- 0.55 0.049% * 0.2784% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 12.94 +/- 0.31 0.014% * 0.2008% (0.65 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 13.85 +/- 0.82 0.010% * 0.2486% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 14.27 +/- 0.53 0.008% * 0.1757% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 17.39 +/- 0.55 0.002% * 0.2593% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 17.06 +/- 0.37 0.003% * 0.2132% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 63 14.03 +/- 0.79 0.010% * 0.0479% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 19.14 +/- 0.75 0.001% * 0.2784% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 20.27 +/- 0.76 0.001% * 0.3043% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 20.21 +/- 0.52 0.001% * 0.1392% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 63 17.54 +/- 0.41 0.002% * 0.0544% (0.18 0.02 0.02) = 0.000% Distance limit 3.30 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 = 243.1: * O T HB3 LEU 63 - HA LEU 63 2.54 +/- 0.20 98.251% * 99.1436% (1.00 5.98 243.06) = 99.997% kept QD1 LEU 123 - HA LEU 63 5.58 +/- 0.48 1.097% * 0.1131% (0.34 0.02 0.02) = 0.001% QG1 VAL 70 - HA LEU 63 6.34 +/- 0.44 0.566% * 0.1878% (0.57 0.02 0.02) = 0.001% QG1 VAL 18 - HA LEU 63 8.60 +/- 0.42 0.075% * 0.2278% (0.69 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 63 12.29 +/- 0.60 0.009% * 0.1131% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 15.16 +/- 0.54 0.002% * 0.2145% (0.65 0.02 0.02) = 0.000% Distance limit 3.38 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 = 243.1: * O T HG LEU 63 - HA LEU 63 2.79 +/- 0.38 99.890% * 99.3739% (1.00 5.98 243.06) = 100.000% kept QG1 VAL 107 - HA LEU 63 9.36 +/- 0.41 0.102% * 0.0513% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 63 14.52 +/- 0.60 0.007% * 0.2540% (0.76 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 19.76 +/- 0.27 0.001% * 0.3208% (0.97 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 643 (0.58, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.613, support = 5.64, residual support = 243.1: T QD2 LEU 63 - HA LEU 63 2.44 +/- 0.31 93.406% * 35.6840% (0.57 5.64 243.06) = 89.134% kept * T QD1 LEU 63 - HA LEU 63 3.88 +/- 0.14 6.392% * 63.5609% (1.00 5.69 243.06) = 10.865% kept QD2 LEU 115 - HA LEU 63 7.29 +/- 0.44 0.180% * 0.1867% (0.84 0.02 0.02) = 0.001% T QD1 LEU 104 - HA LEU 63 10.92 +/- 0.58 0.014% * 0.1266% (0.57 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.49 +/- 0.44 0.006% * 0.2236% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.99 +/- 0.62 0.001% * 0.1790% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 63 18.63 +/- 0.63 0.001% * 0.0392% (0.18 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.02 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.984, support = 5.64, residual support = 243.1: * T QD2 LEU 63 - HA LEU 63 2.44 +/- 0.31 93.402% * 63.3038% (1.00 5.64 243.06) = 96.240% kept T QD1 LEU 63 - HA LEU 63 3.88 +/- 0.14 6.392% * 36.1423% (0.57 5.69 243.06) = 3.760% kept QD2 LEU 115 - HA LEU 63 7.29 +/- 0.44 0.180% * 0.0560% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 63 11.08 +/- 0.49 0.012% * 0.1362% (0.61 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.49 +/- 0.44 0.006% * 0.1271% (0.57 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 12.31 +/- 0.92 0.006% * 0.0923% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 17.16 +/- 1.74 0.001% * 0.0923% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.99 +/- 0.62 0.001% * 0.0500% (0.22 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.02 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 243.1: * O T HA LEU 63 - HB2 LEU 63 2.95 +/- 0.05 99.998% * 99.6385% (1.00 6.28 243.06) = 100.000% kept T HB2 HIS 22 - HB2 LEU 63 19.96 +/- 0.77 0.001% * 0.2424% (0.76 0.02 0.02) = 0.000% HA2 GLY 101 - HB2 LEU 63 19.38 +/- 0.52 0.001% * 0.1191% (0.38 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 646 (1.34, 1.34, 41.55 ppm): 1 diagonal assignment: * HB2 LEU 63 - HB2 LEU 63 (1.00) kept Peak 647 (0.88, 1.34, 41.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.1: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.932% * 99.1887% (1.00 6.31 243.06) = 100.000% kept QG1 VAL 18 - HB2 LEU 63 6.95 +/- 0.54 0.029% * 0.2158% (0.69 0.02 0.02) = 0.000% QG1 VAL 70 - HB2 LEU 63 7.44 +/- 0.50 0.020% * 0.1779% (0.57 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 63 7.56 +/- 0.52 0.017% * 0.1072% (0.34 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 63 11.88 +/- 0.70 0.001% * 0.1072% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 13.42 +/- 0.61 0.001% * 0.2032% (0.65 0.02 0.02) = 0.000% Distance limit 2.73 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 = 243.1: * O T HG LEU 63 - HB2 LEU 63 2.67 +/- 0.16 99.881% * 99.4069% (1.00 6.31 243.06) = 100.000% kept QG1 VAL 107 - HB2 LEU 63 8.48 +/- 0.54 0.110% * 0.0486% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 LEU 63 13.28 +/- 0.67 0.007% * 0.2406% (0.76 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 17.97 +/- 0.37 0.001% * 0.3039% (0.97 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.96, support = 6.25, residual support = 243.1: * O T QD1 LEU 63 - HB2 LEU 63 2.22 +/- 0.11 84.744% * 63.6249% (1.00 6.25 243.06) = 90.896% kept O T QD2 LEU 63 - HB2 LEU 63 3.07 +/- 0.25 15.132% * 35.6878% (0.57 6.20 243.06) = 9.104% kept QD2 LEU 115 - HB2 LEU 63 6.80 +/- 0.54 0.112% * 0.1700% (0.84 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 11.15 +/- 0.65 0.006% * 0.2035% (1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 11.49 +/- 0.63 0.005% * 0.1152% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.93 +/- 0.75 0.001% * 0.1629% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 63 16.75 +/- 0.72 0.000% * 0.0356% (0.18 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.669, support = 6.24, residual support = 243.1: O T QD1 LEU 63 - HB2 LEU 63 2.22 +/- 0.11 84.734% * 36.1810% (0.57 6.25 243.06) = 76.192% kept * O T QD2 LEU 63 - HB2 LEU 63 3.07 +/- 0.25 15.130% * 63.3147% (1.00 6.20 243.06) = 23.808% kept QD2 LEU 115 - HB2 LEU 63 6.80 +/- 0.54 0.112% * 0.0510% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 LEU 63 10.15 +/- 0.60 0.010% * 0.1240% (0.61 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 11.15 +/- 0.65 0.006% * 0.1157% (0.57 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 11.30 +/- 1.06 0.006% * 0.0840% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 15.11 +/- 1.72 0.001% * 0.0840% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.93 +/- 0.75 0.001% * 0.0455% (0.22 0.02 0.02) = 0.000% Distance limit 3.00 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 = 243.1: * O T HA LEU 63 - HB3 LEU 63 2.54 +/- 0.20 99.999% * 99.6203% (1.00 5.98 243.06) = 100.000% kept HB2 HIS 22 - HB3 LEU 63 20.56 +/- 1.14 0.000% * 0.2547% (0.76 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 LEU 63 18.14 +/- 0.76 0.001% * 0.1251% (0.38 0.02 0.02) = 0.000% Distance limit 3.40 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 = 243.1: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.933% * 97.5083% (1.00 6.31 243.06) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 6.29 +/- 0.76 0.061% * 0.3027% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 11.92 +/- 0.81 0.001% * 0.2770% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 11.95 +/- 1.06 0.001% * 0.2473% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 11.47 +/- 0.34 0.001% * 0.1998% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 13.35 +/- 0.78 0.001% * 0.1749% (0.57 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 15.18 +/- 0.63 0.000% * 0.2122% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LEU 63 12.37 +/- 0.98 0.001% * 0.0477% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 16.30 +/- 0.95 0.000% * 0.2580% (0.84 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 17.21 +/- 1.07 0.000% * 0.2770% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 18.06 +/- 1.18 0.000% * 0.3027% (0.98 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 63 15.78 +/- 0.44 0.000% * 0.0541% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 19.25 +/- 0.94 0.000% * 0.1385% (0.45 0.02 0.02) = 0.000% Distance limit 2.63 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 = 243.1: * O T HG LEU 63 - HB3 LEU 63 2.93 +/- 0.20 99.768% * 99.3761% (1.00 6.00 243.06) = 100.000% kept QG1 VAL 107 - HB3 LEU 63 8.49 +/- 0.75 0.222% * 0.0511% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 63 14.37 +/- 0.95 0.009% * 0.2532% (0.76 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 17.89 +/- 0.71 0.002% * 0.3197% (0.97 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.01 A, kept. Peak 655 (0.58, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.797, support = 5.92, residual support = 243.1: * O T QD1 LEU 63 - HB3 LEU 63 2.54 +/- 0.12 38.970% * 63.6174% (1.00 5.95 243.06) = 53.293% kept O T QD2 LEU 63 - HB3 LEU 63 2.38 +/- 0.35 60.929% * 35.6606% (0.57 5.89 243.06) = 46.706% kept QD2 LEU 115 - HB3 LEU 63 7.37 +/- 0.84 0.085% * 0.1786% (0.84 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 10.89 +/- 1.07 0.007% * 0.2138% (1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 63 10.26 +/- 0.69 0.009% * 0.1210% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 16.19 +/- 0.99 0.001% * 0.1712% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 63 16.72 +/- 0.97 0.000% * 0.0374% (0.18 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 656 (0.57, 0.88, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.884, support = 5.91, residual support = 243.1: * O T QD2 LEU 63 - HB3 LEU 63 2.38 +/- 0.35 60.921% * 63.2836% (1.00 5.89 243.06) = 73.222% kept O T QD1 LEU 63 - HB3 LEU 63 2.54 +/- 0.12 38.961% * 36.1866% (0.57 5.95 243.06) = 26.777% kept QD2 LEU 115 - HB3 LEU 63 7.37 +/- 0.84 0.085% * 0.0536% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 63 9.45 +/- 0.94 0.017% * 0.1303% (0.61 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 10.89 +/- 1.07 0.007% * 0.1216% (0.57 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 10.62 +/- 1.22 0.009% * 0.0883% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 15.36 +/- 1.99 0.001% * 0.0883% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 16.19 +/- 0.99 0.001% * 0.0478% (0.22 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 657 (3.50, 1.06, 26.21 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 243.1: * O T HA LEU 63 - HG LEU 63 2.79 +/- 0.38 99.998% * 99.6203% (1.00 5.98 243.06) = 100.000% kept HB2 HIS 22 - HG LEU 63 21.41 +/- 1.02 0.001% * 0.2547% (0.76 0.02 0.02) = 0.000% HA2 GLY 101 - HG LEU 63 18.87 +/- 0.91 0.002% * 0.1251% (0.38 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.34, 1.06, 26.21 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 243.1: * O T HB2 LEU 63 - HG LEU 63 2.67 +/- 0.16 99.358% * 97.5083% (1.00 6.31 243.06) = 99.998% kept HB3 ASP- 44 - HG LEU 63 6.50 +/- 0.61 0.563% * 0.3027% (0.98 0.02 0.02) = 0.002% QB ALA 124 - HG LEU 63 11.64 +/- 0.64 0.018% * 0.2770% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 11.03 +/- 0.64 0.021% * 0.1998% (0.65 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 12.58 +/- 1.12 0.012% * 0.2473% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 14.18 +/- 0.94 0.006% * 0.1749% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 15.42 +/- 0.76 0.003% * 0.2580% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 15.49 +/- 0.38 0.003% * 0.2122% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG LEU 63 12.36 +/- 0.71 0.012% * 0.0477% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 18.34 +/- 1.61 0.001% * 0.2770% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 18.74 +/- 0.85 0.001% * 0.3027% (0.98 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 63 15.79 +/- 0.32 0.002% * 0.0541% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 20.30 +/- 1.07 0.001% * 0.1385% (0.45 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 659 (0.88, 1.06, 26.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 243.1: * O T HB3 LEU 63 - HG LEU 63 2.93 +/- 0.20 97.546% * 99.1466% (1.00 6.00 243.06) = 99.996% kept QD1 LEU 123 - HG LEU 63 6.43 +/- 1.00 1.294% * 0.1127% (0.34 0.02 0.02) = 0.002% QG1 VAL 70 - HG LEU 63 7.06 +/- 0.95 0.718% * 0.1871% (0.57 0.02 0.02) = 0.001% QG1 VAL 18 - HG LEU 63 8.23 +/- 1.24 0.400% * 0.2270% (0.69 0.02 0.02) = 0.001% QD1 LEU 71 - HG LEU 63 12.37 +/- 1.40 0.029% * 0.1127% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 13.37 +/- 0.62 0.012% * 0.2138% (0.65 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 660 (1.06, 1.06, 26.21 ppm): 1 diagonal assignment: * HG LEU 63 - HG LEU 63 (1.00) kept Peak 661 (0.58, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.843, support = 5.65, residual support = 243.1: * O T QD1 LEU 63 - HG LEU 63 2.12 +/- 0.02 49.703% * 63.5627% (1.00 5.67 243.06) = 63.836% kept O T QD2 LEU 63 - HG LEU 63 2.12 +/- 0.02 50.162% * 35.6795% (0.57 5.62 243.06) = 36.164% kept QD2 LEU 115 - HG LEU 63 6.28 +/- 1.30 0.130% * 0.1874% (0.84 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.87 +/- 1.01 0.002% * 0.2244% (1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HG LEU 63 10.62 +/- 0.50 0.003% * 0.1270% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.88 +/- 0.88 0.000% * 0.1797% (0.80 0.02 0.02) = 0.000% T QG1 VAL 83 - HG LEU 63 17.38 +/- 0.83 0.000% * 0.0393% (0.18 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.57, 1.06, 26.21 ppm): 8 chemical-shift based assignments, quality = 0.843, support = 5.63, residual support = 243.1: * O T QD2 LEU 63 - HG LEU 63 2.12 +/- 0.02 50.160% * 63.2990% (1.00 5.62 243.06) = 63.865% kept O T QD1 LEU 63 - HG LEU 63 2.12 +/- 0.02 49.701% * 36.1451% (0.57 5.67 243.06) = 36.135% kept QD2 LEU 115 - HG LEU 63 6.28 +/- 1.30 0.130% * 0.0562% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HG LEU 63 10.36 +/- 0.93 0.004% * 0.1367% (0.61 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.87 +/- 1.01 0.002% * 0.1276% (0.57 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 11.25 +/- 0.85 0.003% * 0.0926% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 16.02 +/- 1.69 0.000% * 0.0926% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.88 +/- 0.88 0.000% * 0.0502% (0.22 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 663 (3.50, 0.58, 26.34 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.69, residual support = 243.1: * T HA LEU 63 - QD1 LEU 63 3.88 +/- 0.14 95.176% * 98.6800% (1.00 5.69 243.06) = 99.997% kept HA2 GLY 101 - QD1 LEU 104 7.30 +/- 1.17 3.894% * 0.0319% (0.09 0.02 0.02) = 0.001% HB2 HIS 22 - QD1 LEU 73 9.55 +/- 0.27 0.443% * 0.2653% (0.76 0.02 0.02) = 0.001% T HA LEU 63 - QD1 LEU 73 12.49 +/- 0.44 0.087% * 0.3471% (1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 73 12.03 +/- 1.49 0.143% * 0.1303% (0.38 0.02 0.02) = 0.000% T HA LEU 63 - QD1 LEU 104 10.92 +/- 0.58 0.207% * 0.0850% (0.24 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 16.67 +/- 0.56 0.016% * 0.2653% (0.76 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 63 14.82 +/- 0.44 0.032% * 0.1303% (0.38 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 22.23 +/- 0.81 0.003% * 0.0649% (0.19 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.05 A, kept. Peak 664 (1.34, 0.58, 26.34 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.25, residual support = 243.0: * O T HB2 LEU 63 - QD1 LEU 63 2.22 +/- 0.11 90.193% * 94.1704% (1.00 6.25 243.06) = 99.980% kept HB3 ASP- 44 - QD1 LEU 63 3.80 +/- 0.48 4.337% * 0.2952% (0.98 0.02 0.02) = 0.015% HB2 LEU 31 - QD1 LEU 73 5.32 +/- 0.61 0.664% * 0.2701% (0.90 0.02 1.30) = 0.002% HG2 LYS+ 99 - QD1 LEU 104 3.76 +/- 0.33 4.207% * 0.0417% (0.14 0.02 18.39) = 0.002% HG LEU 98 - QD1 LEU 73 8.08 +/- 1.20 0.059% * 0.2412% (0.80 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 73 8.13 +/- 0.41 0.043% * 0.2952% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 7.64 +/- 0.41 0.059% * 0.1948% (0.65 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.88 +/- 0.73 0.174% * 0.0590% (0.20 0.02 6.20) = 0.000% HB3 ASP- 44 - QD1 LEU 73 9.01 +/- 0.62 0.023% * 0.2952% (0.98 0.02 2.17) = 0.000% HG LEU 98 - QD1 LEU 63 9.18 +/- 0.79 0.021% * 0.2412% (0.80 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 8.94 +/- 0.47 0.024% * 0.2069% (0.69 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 10.81 +/- 0.43 0.008% * 0.2701% (0.90 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 73 11.15 +/- 0.65 0.006% * 0.3012% (1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 9.26 +/- 0.85 0.021% * 0.0661% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 8.80 +/- 0.68 0.028% * 0.0465% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 11.49 +/- 0.39 0.005% * 0.2516% (0.84 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 11.36 +/- 0.20 0.005% * 0.2069% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 11.18 +/- 0.47 0.006% * 0.1705% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 11.54 +/- 0.48 0.005% * 0.1705% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.93 +/- 0.59 0.060% * 0.0114% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 12.28 +/- 0.58 0.004% * 0.1350% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 9.65 +/- 0.44 0.014% * 0.0331% (0.11 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 63 13.98 +/- 0.55 0.002% * 0.2952% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 14.19 +/- 0.92 0.001% * 0.2701% (0.90 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 104 11.49 +/- 0.63 0.005% * 0.0737% (0.24 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 13.49 +/- 0.78 0.002% * 0.1948% (0.65 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 63 11.56 +/- 0.28 0.005% * 0.0527% (0.18 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 73 11.90 +/- 0.50 0.004% * 0.0527% (0.18 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 12.73 +/- 0.73 0.003% * 0.0723% (0.24 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 12.55 +/- 0.66 0.003% * 0.0661% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.89 +/- 1.26 0.003% * 0.0465% (0.15 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 16.96 +/- 0.76 0.000% * 0.2701% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 16.68 +/- 0.51 0.001% * 0.1350% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 19.07 +/- 0.62 0.000% * 0.2516% (0.84 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 15.03 +/- 0.72 0.001% * 0.0506% (0.17 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 104 13.07 +/- 0.71 0.002% * 0.0129% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 17.06 +/- 0.45 0.000% * 0.0616% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.44 +/- 0.60 0.001% * 0.0477% (0.16 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 104 18.35 +/- 0.99 0.000% * 0.0723% (0.24 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 665 (0.88, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 243.0: * O T HB3 LEU 63 - QD1 LEU 63 2.54 +/- 0.12 86.627% * 97.6886% (1.00 5.95 243.06) = 99.980% kept QD1 LEU 71 - QD1 LEU 73 3.96 +/- 0.61 9.908% * 0.1120% (0.34 0.02 0.02) = 0.013% QG1 VAL 18 - QD1 LEU 73 5.25 +/- 0.52 1.362% * 0.2255% (0.69 0.02 0.02) = 0.004% QG1 VAL 18 - QD1 LEU 63 6.32 +/- 0.74 0.538% * 0.2255% (0.69 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 63 6.39 +/- 0.52 0.400% * 0.1858% (0.57 0.02 0.02) = 0.001% QD1 LEU 123 - QD1 LEU 63 6.47 +/- 0.51 0.349% * 0.1120% (0.34 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 104 6.06 +/- 0.61 0.572% * 0.0455% (0.14 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.67 +/- 0.28 0.057% * 0.1858% (0.57 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 9.66 +/- 0.51 0.030% * 0.2124% (0.65 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.89 +/- 1.07 0.016% * 0.3283% (1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 10.06 +/- 0.75 0.029% * 0.1120% (0.34 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 10.26 +/- 0.69 0.023% * 0.0804% (0.24 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 9.07 +/- 0.60 0.046% * 0.0274% (0.08 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 13.53 +/- 0.96 0.004% * 0.2124% (0.65 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 10.26 +/- 0.61 0.022% * 0.0274% (0.08 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.13 +/- 1.00 0.009% * 0.0552% (0.17 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 14.36 +/- 0.68 0.003% * 0.1120% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 13.31 +/- 0.61 0.004% * 0.0520% (0.16 0.02 0.02) = 0.000% Distance limit 2.95 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 = 5.67, residual support = 243.1: * O T HG LEU 63 - QD1 LEU 63 2.12 +/- 0.02 99.465% * 98.1047% (1.00 5.67 243.06) = 99.999% kept T QG2 VAL 24 - QD1 LEU 73 7.03 +/- 0.15 0.075% * 0.3342% (0.97 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 63 5.39 +/- 0.44 0.424% * 0.0534% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.43 +/- 0.65 0.008% * 0.2647% (0.76 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 11.87 +/- 1.01 0.004% * 0.3463% (1.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.62 +/- 0.50 0.007% * 0.0848% (0.24 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 63 14.25 +/- 0.42 0.001% * 0.3342% (0.97 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 104 9.38 +/- 0.31 0.014% * 0.0131% (0.04 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 73 12.80 +/- 0.45 0.002% * 0.0534% (0.15 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 104 15.27 +/- 0.65 0.001% * 0.0818% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 20.01 +/- 0.75 0.000% * 0.2647% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 18.96 +/- 0.51 0.000% * 0.0648% (0.19 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 667 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (1.00) kept * QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 668 (0.57, 0.58, 26.34 ppm): 2 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (0.57) kept QD1 LEU 63 - QD1 LEU 63 (0.57) kept Reference assignment not found: QD2 LEU 63 - QD1 LEU 63 Peak 669 (3.50, 0.57, 23.00 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.64, residual support = 243.1: * T HA LEU 63 - QD2 LEU 63 2.44 +/- 0.31 99.996% * 99.5974% (1.00 5.64 243.06) = 100.000% kept HA2 GLY 101 - QD2 LEU 63 14.63 +/- 0.79 0.003% * 0.1326% (0.38 0.02 0.02) = 0.000% HB2 HIS 22 - QD2 LEU 63 18.40 +/- 0.45 0.001% * 0.2700% (0.76 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.03 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 243.0: * O T HB2 LEU 63 - QD2 LEU 63 3.07 +/- 0.25 97.324% * 97.4616% (1.00 6.20 243.06) = 99.992% kept HB3 ASP- 44 - QD2 LEU 63 6.05 +/- 0.57 1.908% * 0.3084% (0.98 0.02 0.02) = 0.006% QB ALA 124 - QD2 LEU 63 8.96 +/- 0.51 0.191% * 0.2822% (0.90 0.02 0.02) = 0.001% HG LEU 98 - QD2 LEU 63 9.60 +/- 1.21 0.157% * 0.2519% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 9.83 +/- 0.63 0.094% * 0.2035% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 10.62 +/- 0.96 0.076% * 0.1781% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 63 9.36 +/- 0.88 0.170% * 0.0485% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 12.88 +/- 0.70 0.019% * 0.2628% (0.84 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 13.03 +/- 0.21 0.018% * 0.2161% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 14.77 +/- 1.25 0.010% * 0.2822% (0.90 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 15.84 +/- 0.65 0.006% * 0.3084% (0.98 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 63 12.88 +/- 0.38 0.020% * 0.0551% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 15.93 +/- 1.07 0.006% * 0.1411% (0.45 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.88, 0.57, 23.00 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 243.0: * O T HB3 LEU 63 - QD2 LEU 63 2.38 +/- 0.35 96.127% * 99.1312% (1.00 5.89 243.06) = 99.994% kept QG1 VAL 70 - QD2 LEU 63 5.11 +/- 1.03 1.496% * 0.1905% (0.57 0.02 0.02) = 0.003% QD1 LEU 123 - QD2 LEU 63 4.86 +/- 0.62 2.187% * 0.1148% (0.34 0.02 0.02) = 0.003% QG1 VAL 18 - QD2 LEU 63 7.35 +/- 0.64 0.153% * 0.2311% (0.69 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 63 11.04 +/- 0.54 0.015% * 0.2176% (0.65 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 63 10.07 +/- 1.00 0.021% * 0.1148% (0.34 0.02 0.02) = 0.000% Distance limit 2.98 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 = 5.62, residual support = 243.1: * O T HG LEU 63 - QD2 LEU 63 2.12 +/- 0.02 99.793% * 99.3339% (1.00 5.62 243.06) = 100.000% kept T QG1 VAL 107 - QD2 LEU 63 6.08 +/- 0.49 0.202% * 0.0546% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 63 11.61 +/- 1.05 0.004% * 0.2703% (0.76 0.02 0.02) = 0.000% T QG2 VAL 24 - QD2 LEU 63 15.43 +/- 0.64 0.001% * 0.3413% (0.97 0.02 0.02) = 0.000% Distance limit 2.64 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 = 20.7: * O T QB ALA 64 - HA ALA 64 2.12 +/- 0.01 99.999% * 99.8252% (1.00 2.00 20.74) = 100.000% kept QB ALA 47 - HA ALA 64 15.81 +/- 0.35 0.001% * 0.1748% (0.18 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.84, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.947, support = 2.05, residual support = 22.5: * O T HA ALA 64 - QB ALA 64 2.12 +/- 0.01 84.166% * 66.9584% (1.00 2.00 20.74) = 91.554% kept T HB2 PHE 72 - QB ALA 64 2.85 +/- 0.26 15.834% * 32.8350% (0.38 2.61 41.16) = 8.446% kept HB3 ASN 35 - QB ALA 64 16.27 +/- 0.48 0.000% * 0.2067% (0.31 0.02 0.02) = 0.000% Distance limit 2.87 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 = 159.9: * O T QB LYS+ 65 - HA LYS+ 65 2.43 +/- 0.06 98.997% * 98.3626% (0.92 6.30 159.93) = 99.998% kept QB LYS+ 66 - HA LYS+ 65 5.45 +/- 0.07 0.791% * 0.1768% (0.52 0.02 26.97) = 0.001% HB3 GLN 17 - HA LYS+ 65 7.59 +/- 1.03 0.161% * 0.1894% (0.56 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 65 12.21 +/- 0.63 0.007% * 0.3116% (0.92 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 9.54 +/- 0.65 0.031% * 0.0200% (0.06 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 65 15.46 +/- 0.87 0.002% * 0.1172% (0.35 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 18.45 +/- 0.45 0.001% * 0.2608% (0.77 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 13.29 +/- 0.48 0.004% * 0.0345% (0.10 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 14.11 +/- 0.44 0.003% * 0.0352% (0.10 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 20.84 +/- 0.78 0.000% * 0.3061% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 65 20.44 +/- 0.91 0.000% * 0.0779% (0.23 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 121 14.61 +/- 0.67 0.002% * 0.0088% (0.03 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 18.44 +/- 0.63 0.001% * 0.0352% (0.10 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 121 16.07 +/- 0.94 0.001% * 0.0132% (0.04 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 18.47 +/- 0.34 0.001% * 0.0294% (0.09 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 22.60 +/- 0.72 0.000% * 0.0214% (0.06 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.50, 3.96, 58.29 ppm): 20 chemical-shift based assignments, quality = 0.778, support = 5.68, residual support = 186.8: * O T HG2 LYS+ 65 - HA LYS+ 65 3.19 +/- 0.52 27.332% * 82.1572% (0.92 5.27 159.93) = 82.913% kept T HD2 LYS+ 121 - HA LYS+ 121 3.41 +/- 0.65 22.428% * 12.6286% (0.10 7.25 317.03) = 10.458% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.86 +/- 0.06 49.411% * 3.6299% (0.03 8.28 317.03) = 6.623% kept T QD LYS+ 66 - HA LYS+ 65 5.83 +/- 0.24 0.751% * 0.2262% (0.67 0.02 26.97) = 0.006% HB2 LYS+ 74 - HA LYS+ 65 12.40 +/- 0.42 0.008% * 0.2602% (0.77 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.73 +/- 1.20 0.008% * 0.0694% (0.21 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.89 +/- 0.58 0.002% * 0.3087% (0.91 0.02 0.02) = 0.000% T QD LYS+ 66 - HA LYS+ 121 11.22 +/- 0.90 0.016% * 0.0255% (0.08 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 17.40 +/- 0.83 0.001% * 0.3087% (0.91 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.94 +/- 0.53 0.006% * 0.0481% (0.14 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.35 +/- 0.73 0.002% * 0.0777% (0.23 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.73 +/- 0.54 0.019% * 0.0088% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 12.00 +/- 0.67 0.010% * 0.0078% (0.02 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.25 +/- 0.95 0.001% * 0.0777% (0.23 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.23 +/- 0.39 0.001% * 0.0352% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.45 +/- 0.29 0.003% * 0.0062% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.87 +/- 0.39 0.000% * 0.0546% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.71 +/- 0.57 0.000% * 0.0294% (0.09 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.40 +/- 0.44 0.000% * 0.0348% (0.10 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 21.54 +/- 0.63 0.000% * 0.0054% (0.02 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.918, support = 5.24, residual support = 159.0: * O T HG3 LYS+ 65 - HA LYS+ 65 2.61 +/- 0.58 82.544% * 94.0826% (0.92 5.27 159.93) = 99.411% kept T HD3 LYS+ 121 - HA LYS+ 121 3.98 +/- 0.53 17.361% * 2.6476% (0.02 6.65 317.03) = 0.588% HB VAL 42 - HA LYS+ 65 10.18 +/- 0.60 0.030% * 0.3567% (0.92 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 14.14 +/- 0.57 0.005% * 0.3536% (0.91 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 121 11.29 +/- 0.60 0.019% * 0.0349% (0.09 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 16.00 +/- 1.26 0.002% * 0.2590% (0.67 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.34 +/- 1.08 0.001% * 0.3536% (0.91 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.89 +/- 0.52 0.005% * 0.0794% (0.21 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 12.81 +/- 0.50 0.008% * 0.0403% (0.10 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.55 +/- 0.49 0.002% * 0.1599% (0.41 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 19.77 +/- 1.08 0.001% * 0.3094% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 65 16.74 +/- 0.30 0.002% * 0.1101% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 20.27 +/- 0.46 0.000% * 0.3374% (0.87 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 13.44 +/- 0.51 0.006% * 0.0180% (0.05 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 65 17.81 +/- 1.11 0.001% * 0.0706% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 15.88 +/- 0.30 0.002% * 0.0381% (0.10 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 17.97 +/- 1.05 0.001% * 0.0706% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 121 16.44 +/- 1.23 0.002% * 0.0395% (0.10 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 65 19.45 +/- 0.37 0.001% * 0.0992% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 24.81 +/- 1.08 0.000% * 0.3497% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.53 +/- 0.40 0.001% * 0.0403% (0.10 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 121 14.50 +/- 0.69 0.004% * 0.0080% (0.02 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 20.48 +/- 0.64 0.000% * 0.0399% (0.10 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 121 17.49 +/- 0.28 0.001% * 0.0124% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 22.66 +/- 1.16 0.000% * 0.0399% (0.10 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 121 20.21 +/- 0.41 0.000% * 0.0112% (0.03 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 26.88 +/- 2.00 0.000% * 0.0292% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.91 +/- 0.48 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.742, support = 5.54, residual support = 194.6: * T QD LYS+ 65 - HA LYS+ 65 3.08 +/- 0.40 40.293% * 81.7727% (0.92 4.75 159.93) = 77.928% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.85 +/- 0.06 57.814% * 16.1410% (0.10 8.32 317.03) = 22.071% kept T HB2 LEU 123 - HA LYS+ 121 5.10 +/- 0.31 1.845% * 0.0133% (0.04 0.02 2.42) = 0.001% QB ALA 57 - HA LYS+ 65 10.90 +/- 0.27 0.019% * 0.0958% (0.26 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.39 +/- 0.59 0.009% * 0.1950% (0.52 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 15.53 +/- 0.63 0.002% * 0.3437% (0.92 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 14.63 +/- 0.55 0.003% * 0.1175% (0.31 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.87 +/- 0.94 0.001% * 0.3180% (0.85 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 18.42 +/- 0.37 0.001% * 0.1293% (0.35 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 15.05 +/- 1.27 0.004% * 0.0220% (0.06 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 23.26 +/- 0.65 0.000% * 0.3414% (0.91 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.69 +/- 0.52 0.001% * 0.0389% (0.10 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.56 +/- 1.02 0.000% * 0.1950% (0.52 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 18.18 +/- 0.93 0.001% * 0.0359% (0.10 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.63 +/- 0.15 0.001% * 0.0108% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.68 +/- 0.56 0.002% * 0.0097% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.41 +/- 0.40 0.000% * 0.0859% (0.23 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 121 16.18 +/- 0.69 0.002% * 0.0060% (0.02 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 65 23.42 +/- 0.54 0.000% * 0.0531% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 20.60 +/- 0.95 0.000% * 0.0220% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 19.81 +/- 0.30 0.001% * 0.0146% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 25.32 +/- 0.64 0.000% * 0.0385% (0.10 0.02 0.02) = 0.000% Distance limit 3.22 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 = 159.9: * T QE LYS+ 65 - HA LYS+ 65 3.92 +/- 0.63 99.915% * 98.2190% (0.92 4.75 159.93) = 100.000% kept T QE LYS+ 33 - HA LYS+ 65 15.41 +/- 1.77 0.038% * 0.3710% (0.83 0.02 0.02) = 0.000% T HB2 ASN 35 - HA LYS+ 65 21.48 +/- 0.76 0.005% * 0.2509% (0.56 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LYS+ 65 23.64 +/- 0.80 0.003% * 0.3993% (0.89 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 16.77 +/- 0.70 0.022% * 0.0467% (0.10 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 25.72 +/- 0.70 0.002% * 0.3819% (0.85 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 65 24.05 +/- 0.45 0.002% * 0.1553% (0.35 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 21.52 +/- 1.16 0.005% * 0.0419% (0.09 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 22.36 +/- 0.77 0.004% * 0.0283% (0.06 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 24.43 +/- 0.69 0.002% * 0.0431% (0.10 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 26.92 +/- 0.79 0.001% * 0.0451% (0.10 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 121 29.53 +/- 0.55 0.001% * 0.0175% (0.04 0.02 0.02) = 0.000% Distance limit 5.47 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 = 159.9: * O T HA LYS+ 65 - QB LYS+ 65 2.43 +/- 0.06 99.896% * 97.8782% (0.92 6.30 159.93) = 100.000% kept HA2 GLY 16 - QB LYS+ 65 8.27 +/- 0.87 0.088% * 0.3248% (0.97 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 65 11.77 +/- 0.48 0.008% * 0.3184% (0.95 0.02 0.02) = 0.000% T HA LYS+ 121 - QB LYS+ 65 14.11 +/- 0.44 0.003% * 0.1906% (0.57 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 16.69 +/- 0.33 0.001% * 0.2177% (0.65 0.02 0.02) = 0.000% QB SER 117 - QB LYS+ 65 14.64 +/- 0.36 0.002% * 0.0839% (0.25 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 17.65 +/- 0.36 0.001% * 0.1638% (0.49 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 19.06 +/- 0.48 0.000% * 0.2572% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - QB LYS+ 65 17.28 +/- 0.44 0.001% * 0.1148% (0.34 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 22.91 +/- 0.33 0.000% * 0.3248% (0.97 0.02 0.02) = 0.000% HA GLN 32 - QB LYS+ 65 21.50 +/- 0.57 0.000% * 0.0666% (0.20 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 65 23.76 +/- 0.32 0.000% * 0.0589% (0.18 0.02 0.02) = 0.000% Distance limit 2.93 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 = 1.0, support = 5.6, residual support = 159.9: * O T HG2 LYS+ 65 - QB LYS+ 65 2.29 +/- 0.15 97.286% * 98.3863% (1.00 5.60 159.93) = 99.993% kept T QD LYS+ 66 - QB LYS+ 65 4.25 +/- 0.29 2.691% * 0.2550% (0.73 0.02 26.97) = 0.007% HB2 LYS+ 74 - QB LYS+ 65 11.82 +/- 0.34 0.006% * 0.2934% (0.84 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QB LYS+ 65 14.97 +/- 0.58 0.001% * 0.3481% (0.99 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 15.44 +/- 0.47 0.001% * 0.3481% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 65 11.66 +/- 0.46 0.006% * 0.0542% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - QB LYS+ 65 12.63 +/- 0.91 0.004% * 0.0782% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 65 13.22 +/- 0.43 0.003% * 0.0876% (0.25 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 65 17.01 +/- 0.64 0.001% * 0.0876% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 65 17.40 +/- 0.34 0.001% * 0.0615% (0.18 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 691 (1.66, 1.80, 33.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.08, residual support = 159.9: * O T QD LYS+ 65 - QB LYS+ 65 2.19 +/- 0.18 99.953% * 97.9023% (1.00 5.08 159.93) = 100.000% kept QB ALA 57 - QB LYS+ 65 8.50 +/- 0.27 0.033% * 0.1072% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 65 11.33 +/- 0.53 0.006% * 0.2182% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 13.27 +/- 0.43 0.002% * 0.3846% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 65 12.15 +/- 0.52 0.004% * 0.1315% (0.34 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 65 15.35 +/- 0.40 0.001% * 0.1447% (0.38 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 65 19.23 +/- 0.64 0.000% * 0.3558% (0.92 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 21.51 +/- 0.52 0.000% * 0.3820% (0.99 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 20.79 +/- 0.88 0.000% * 0.2182% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 65 20.45 +/- 0.34 0.000% * 0.0961% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 65 19.47 +/- 0.55 0.000% * 0.0595% (0.15 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.93, 1.80, 33.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.08, residual support = 159.9: * T QE LYS+ 65 - QB LYS+ 65 2.69 +/- 0.63 99.991% * 98.5387% (1.00 5.08 159.93) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 15.67 +/- 1.51 0.006% * 0.3479% (0.90 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 20.90 +/- 0.53 0.001% * 0.2353% (0.61 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 22.63 +/- 0.59 0.001% * 0.3744% (0.97 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 23.60 +/- 0.51 0.000% * 0.3581% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 65 21.59 +/- 0.37 0.001% * 0.1456% (0.38 0.02 0.02) = 0.000% Distance limit 5.48 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 = 159.9: * O T HA LYS+ 65 - HG2 LYS+ 65 3.19 +/- 0.52 99.675% * 97.4762% (0.92 5.27 159.93) = 99.999% kept HA2 GLY 16 - HG2 LYS+ 65 8.83 +/- 1.33 0.281% * 0.3864% (0.97 0.02 0.02) = 0.001% T HA ALA 120 - HG2 LYS+ 65 14.83 +/- 0.69 0.016% * 0.3787% (0.95 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 17.23 +/- 0.39 0.006% * 0.2267% (0.57 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 18.09 +/- 0.66 0.004% * 0.2590% (0.65 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 18.58 +/- 0.96 0.004% * 0.1949% (0.49 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 19.98 +/- 1.00 0.002% * 0.3060% (0.76 0.02 0.02) = 0.000% QB SER 117 - HG2 LYS+ 65 17.30 +/- 0.51 0.006% * 0.0998% (0.25 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 65 18.26 +/- 0.84 0.004% * 0.1366% (0.34 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 24.79 +/- 0.83 0.001% * 0.3864% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HG2 LYS+ 65 23.62 +/- 1.26 0.001% * 0.0792% (0.20 0.02 0.02) = 0.000% HA ALA 88 - HG2 LYS+ 65 25.99 +/- 0.60 0.000% * 0.0701% (0.18 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 701 (1.80, 1.50, 25.13 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.6, residual support = 159.9: * O T QB LYS+ 65 - HG2 LYS+ 65 2.29 +/- 0.15 99.518% * 98.3807% (1.00 5.60 159.93) = 99.999% kept T QB LYS+ 66 - HG2 LYS+ 65 6.52 +/- 0.51 0.269% * 0.1988% (0.57 0.02 26.97) = 0.001% HB3 GLN 17 - HG2 LYS+ 65 7.98 +/- 1.75 0.208% * 0.2130% (0.61 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 65 13.98 +/- 1.10 0.003% * 0.3504% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 16.60 +/- 0.80 0.001% * 0.2933% (0.84 0.02 0.02) = 0.000% HB VAL 41 - HG2 LYS+ 65 16.80 +/- 0.81 0.001% * 0.1318% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 22.03 +/- 0.61 0.000% * 0.3442% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 65 21.17 +/- 0.82 0.000% * 0.0876% (0.25 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.50, 1.50, 25.13 ppm): 1 diagonal assignment: * HG2 LYS+ 65 - HG2 LYS+ 65 (1.00) kept Peak 705 (1.66, 1.50, 25.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 159.9: * O T QD LYS+ 65 - HG2 LYS+ 65 2.33 +/- 0.09 99.942% * 97.6058% (1.00 4.44 159.93) = 100.000% kept QB ALA 57 - HG2 LYS+ 65 8.66 +/- 0.68 0.044% * 0.1223% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 65 11.18 +/- 1.13 0.009% * 0.2491% (0.57 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 16.03 +/- 0.42 0.001% * 0.4389% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 65 15.41 +/- 0.69 0.001% * 0.1501% (0.34 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 65 16.42 +/- 0.81 0.001% * 0.1651% (0.38 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 21.97 +/- 0.93 0.000% * 0.4061% (0.92 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 22.97 +/- 1.08 0.000% * 0.4360% (0.99 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 23.64 +/- 0.97 0.000% * 0.2491% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 65 23.11 +/- 0.44 0.000% * 0.1097% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 65 22.05 +/- 0.69 0.000% * 0.0679% (0.15 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 706 (2.93, 1.50, 25.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 159.9: * O T QE LYS+ 65 - HG2 LYS+ 65 2.61 +/- 0.23 99.997% * 98.3306% (1.00 4.44 159.93) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 17.04 +/- 1.72 0.002% * 0.3974% (0.90 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 24.42 +/- 1.31 0.000% * 0.4277% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 23.16 +/- 1.06 0.000% * 0.2688% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 25.64 +/- 1.00 0.000% * 0.4091% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 65 22.57 +/- 1.10 0.000% * 0.1663% (0.38 0.02 0.02) = 0.000% Distance limit 3.83 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 = 159.9: * T HA LYS+ 65 - QD LYS+ 65 3.08 +/- 0.40 97.881% * 94.6666% (0.92 4.75 159.93) = 99.995% kept HA2 GLY 16 - QD LYS+ 65 7.24 +/- 1.08 1.020% * 0.4169% (0.97 0.02 0.02) = 0.005% QB SER 117 - HD3 LYS+ 111 8.63 +/- 0.48 0.285% * 0.0267% (0.06 0.02 0.02) = 0.000% QB SER 117 - HD2 LYS+ 111 8.11 +/- 0.66 0.436% * 0.0165% (0.04 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 65 14.30 +/- 0.63 0.014% * 0.4086% (0.95 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 111 12.31 +/- 0.48 0.031% * 0.0692% (0.16 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 38 9.87 +/- 0.52 0.112% * 0.0156% (0.04 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 65 16.69 +/- 0.52 0.005% * 0.2446% (0.57 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 111 12.48 +/- 0.39 0.028% * 0.0428% (0.10 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 15.87 +/- 1.17 0.008% * 0.1054% (0.24 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 18.19 +/- 0.55 0.003% * 0.2794% (0.65 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 15.05 +/- 1.27 0.012% * 0.0618% (0.14 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 17.87 +/- 0.73 0.004% * 0.2103% (0.49 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 19.15 +/- 0.88 0.002% * 0.3301% (0.76 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 15.95 +/- 1.22 0.009% * 0.0706% (0.16 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 65 16.87 +/- 0.52 0.005% * 0.1077% (0.25 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 65 17.87 +/- 0.52 0.003% * 0.1473% (0.34 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 102 13.56 +/- 1.37 0.021% * 0.0216% (0.05 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 111 16.99 +/- 0.44 0.005% * 0.1012% (0.23 0.02 0.02) = 0.000% HA ALA 120 - HD2 LYS+ 111 16.09 +/- 0.67 0.006% * 0.0626% (0.14 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.71 +/- 0.41 0.011% * 0.0365% (0.08 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 111 16.68 +/- 0.56 0.005% * 0.0605% (0.14 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 102 15.57 +/- 1.42 0.011% * 0.0272% (0.06 0.02 0.02) = 0.000% HD2 PRO 52 - HD2 LYS+ 111 14.19 +/- 0.49 0.013% * 0.0226% (0.05 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 18.98 +/- 1.22 0.003% * 0.1033% (0.24 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 23.81 +/- 0.69 0.001% * 0.4169% (0.97 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 102 15.09 +/- 1.30 0.013% * 0.0191% (0.04 0.02 0.02) = 0.000% T HA LYS+ 121 - HD2 LYS+ 111 16.18 +/- 0.69 0.006% * 0.0375% (0.09 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 111 19.06 +/- 0.55 0.002% * 0.1032% (0.24 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 111 18.64 +/- 0.99 0.003% * 0.0817% (0.19 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 111 17.20 +/- 0.35 0.004% * 0.0521% (0.12 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 38 19.04 +/- 1.61 0.002% * 0.0762% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 111 16.45 +/- 0.40 0.005% * 0.0322% (0.07 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 18.18 +/- 0.93 0.003% * 0.0447% (0.10 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 19.87 +/- 0.94 0.002% * 0.0728% (0.17 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 111 18.55 +/- 0.86 0.003% * 0.0506% (0.12 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 111 19.74 +/- 0.57 0.002% * 0.0639% (0.15 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 16.21 +/- 0.73 0.006% * 0.0187% (0.04 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 21.00 +/- 0.87 0.001% * 0.0746% (0.17 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 22.56 +/- 1.02 0.001% * 0.1008% (0.23 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 65 22.23 +/- 0.99 0.001% * 0.0855% (0.20 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 22.37 +/- 0.92 0.001% * 0.0762% (0.18 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 23.59 +/- 1.28 0.001% * 0.0834% (0.19 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 24.33 +/- 0.91 0.001% * 0.1054% (0.24 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 111 24.41 +/- 0.40 0.001% * 0.0987% (0.23 0.02 0.02) = 0.000% HA ALA 88 - HD2 LYS+ 111 17.10 +/- 0.76 0.004% * 0.0116% (0.03 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 22.41 +/- 0.57 0.001% * 0.0510% (0.12 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 111 23.42 +/- 0.54 0.001% * 0.0611% (0.14 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 65 25.21 +/- 0.46 0.000% * 0.0757% (0.18 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 38 21.02 +/- 0.77 0.001% * 0.0197% (0.05 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 102 25.36 +/- 1.17 0.000% * 0.0372% (0.09 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 111 30.19 +/- 0.67 0.000% * 0.1032% (0.24 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 27.72 +/- 0.43 0.000% * 0.0603% (0.14 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 28.50 +/- 1.21 0.000% * 0.0531% (0.12 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 111 29.35 +/- 0.68 0.000% * 0.0639% (0.15 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 38 23.91 +/- 1.04 0.001% * 0.0138% (0.03 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 38 30.33 +/- 0.45 0.000% * 0.0269% (0.06 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 32.79 +/- 0.34 0.000% * 0.0384% (0.09 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 31.07 +/- 0.65 0.000% * 0.0212% (0.05 0.02 0.02) = 0.000% HA GLN 32 - HD2 LYS+ 111 31.20 +/- 0.56 0.000% * 0.0131% (0.03 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 1 structures by 0.02 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.904, support = 5.04, residual support = 159.8: * O T QB LYS+ 65 - QD LYS+ 65 2.19 +/- 0.18 60.943% * 78.9146% (1.00 5.08 159.93) = 87.260% kept O T QB LYS+ 102 - QD LYS+ 102 2.42 +/- 0.34 38.424% * 18.2723% (0.25 4.75 158.72) = 12.739% kept HB3 GLN 17 - QD LYS+ 65 6.99 +/- 1.60 0.157% * 0.1884% (0.61 0.02 0.02) = 0.001% QB LYS+ 66 - QD LYS+ 65 6.64 +/- 0.24 0.084% * 0.1759% (0.57 0.02 26.97) = 0.000% HG12 ILE 103 - QD LYS+ 102 5.99 +/- 1.03 0.336% * 0.0196% (0.06 0.02 22.55) = 0.000% T QB LYS+ 102 - QD LYS+ 38 9.67 +/- 1.88 0.017% * 0.0556% (0.18 0.02 0.02) = 0.000% HG2 PRO 93 - HD3 LYS+ 111 10.01 +/- 0.38 0.007% * 0.0642% (0.21 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.48 +/- 0.36 0.010% * 0.0398% (0.13 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.50 +/- 0.84 0.001% * 0.3100% (1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 10.70 +/- 1.27 0.007% * 0.0295% (0.09 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 11.56 +/- 0.76 0.003% * 0.0566% (0.18 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 38 10.70 +/- 0.43 0.005% * 0.0213% (0.07 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 16.68 +/- 0.62 0.000% * 0.2595% (0.84 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 15.66 +/- 1.09 0.001% * 0.0784% (0.25 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 16.49 +/- 0.77 0.000% * 0.1166% (0.38 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 21.07 +/- 0.57 0.000% * 0.3045% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 38 13.70 +/- 1.27 0.001% * 0.0142% (0.05 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 16.69 +/- 0.44 0.000% * 0.0321% (0.10 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.77 +/- 1.04 0.000% * 0.0445% (0.14 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 LYS+ 111 20.04 +/- 0.96 0.000% * 0.0754% (0.24 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 19.23 +/- 0.64 0.000% * 0.0568% (0.18 0.02 0.02) = 0.000% T QB LYS+ 65 - HD3 LYS+ 111 20.45 +/- 0.34 0.000% * 0.0769% (0.25 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.79 +/- 0.88 0.000% * 0.0785% (0.25 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 20.72 +/- 0.75 0.000% * 0.0775% (0.25 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 LYS+ 111 18.82 +/- 0.66 0.000% * 0.0435% (0.14 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.47 +/- 0.55 0.000% * 0.0476% (0.15 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.95 +/- 0.76 0.000% * 0.0269% (0.09 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.18 +/- 1.31 0.000% * 0.0656% (0.21 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.45 +/- 0.87 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 LYS+ 111 18.61 +/- 0.60 0.000% * 0.0192% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 20.81 +/- 1.04 0.000% * 0.0344% (0.11 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.02 +/- 0.63 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 24.49 +/- 0.87 0.000% * 0.0476% (0.15 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 LYS+ 111 26.65 +/- 0.93 0.000% * 0.0767% (0.25 0.02 0.02) = 0.000% HB VAL 41 - HD3 LYS+ 111 23.16 +/- 1.20 0.000% * 0.0289% (0.09 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 26.31 +/- 0.79 0.000% * 0.0475% (0.15 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 38 26.86 +/- 0.50 0.000% * 0.0474% (0.15 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 23.12 +/- 1.10 0.000% * 0.0179% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 LYS+ 111 28.40 +/- 0.68 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 27.58 +/- 0.76 0.000% * 0.0289% (0.09 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 710 (1.50, 1.66, 29.54 ppm): 50 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 159.9: * O T HG2 LYS+ 65 - QD LYS+ 65 2.33 +/- 0.09 86.972% * 95.9886% (1.00 4.44 159.93) = 99.996% kept T QD LYS+ 66 - QD LYS+ 65 6.00 +/- 0.42 0.359% * 0.3141% (0.73 0.02 26.97) = 0.001% O HB3 LYS+ 111 - HD2 LYS+ 111 3.52 +/- 0.24 7.778% * 0.0116% (0.03 0.02 312.87) = 0.001% O HB3 LYS+ 111 - HD3 LYS+ 111 3.82 +/- 0.07 4.682% * 0.0188% (0.04 0.02 312.87) = 0.001% HG LEU 104 - QD LYS+ 102 7.12 +/- 0.80 0.138% * 0.0273% (0.06 0.02 0.29) = 0.000% T HB2 LYS+ 74 - QD LYS+ 65 11.76 +/- 0.82 0.006% * 0.3613% (0.84 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 15.32 +/- 0.92 0.001% * 0.4288% (0.99 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 65 11.71 +/- 0.93 0.006% * 0.0668% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.78 +/- 0.59 0.017% * 0.0176% (0.04 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 13.70 +/- 1.44 0.003% * 0.1084% (0.25 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 38 10.36 +/- 0.92 0.014% * 0.0197% (0.05 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD3 LYS+ 111 14.53 +/- 1.83 0.002% * 0.1062% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 17.56 +/- 0.66 0.000% * 0.4288% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 65 14.34 +/- 0.97 0.002% * 0.0963% (0.22 0.02 0.02) = 0.000% HD2 LYS+ 121 - HD2 LYS+ 111 14.20 +/- 1.94 0.002% * 0.0657% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 102 12.27 +/- 1.08 0.005% * 0.0243% (0.06 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 65 15.78 +/- 0.51 0.001% * 0.1079% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 16.76 +/- 1.14 0.001% * 0.1084% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.72 +/- 0.46 0.001% * 0.0783% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 102 13.85 +/- 1.33 0.002% * 0.0273% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 18.36 +/- 1.76 0.000% * 0.0783% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HD3 LYS+ 111 15.26 +/- 0.93 0.001% * 0.0267% (0.06 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 65 19.09 +/- 0.72 0.000% * 0.1079% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 121 - HD2 LYS+ 111 14.81 +/- 0.94 0.001% * 0.0165% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 65 19.43 +/- 0.53 0.000% * 0.0758% (0.18 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 18.63 +/- 0.58 0.000% * 0.0574% (0.13 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 20.19 +/- 1.19 0.000% * 0.0794% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 20.79 +/- 1.15 0.000% * 0.0913% (0.21 0.02 0.02) = 0.000% T QD LYS+ 66 - HD3 LYS+ 111 20.31 +/- 0.97 0.000% * 0.0778% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 LYS+ 111 19.32 +/- 1.07 0.000% * 0.0481% (0.11 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 21.04 +/- 0.73 0.000% * 0.0660% (0.15 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 38 17.53 +/- 0.92 0.001% * 0.0197% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.97 +/- 0.93 0.000% * 0.0790% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD3 LYS+ 111 23.11 +/- 0.44 0.000% * 0.1071% (0.25 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HD3 LYS+ 111 22.75 +/- 0.56 0.000% * 0.0895% (0.21 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 23.64 +/- 0.97 0.000% * 0.1093% (0.25 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 111 22.05 +/- 0.69 0.000% * 0.0663% (0.15 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 111 24.23 +/- 0.48 0.000% * 0.1062% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 102 18.66 +/- 1.43 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD2 LYS+ 111 22.27 +/- 0.58 0.000% * 0.0554% (0.13 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 111 24.14 +/- 0.47 0.000% * 0.0657% (0.15 0.02 0.02) = 0.000% HG LEU 104 - HD3 LYS+ 111 20.99 +/- 0.57 0.000% * 0.0267% (0.06 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HD3 LYS+ 111 20.58 +/- 0.70 0.000% * 0.0165% (0.04 0.02 0.02) = 0.000% HG LEU 104 - HD2 LYS+ 111 21.07 +/- 0.50 0.000% * 0.0165% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 LYS+ 111 20.01 +/- 0.69 0.000% * 0.0102% (0.02 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 102 21.94 +/- 1.11 0.000% * 0.0169% (0.04 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 111 23.43 +/- 0.54 0.000% * 0.0238% (0.06 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 111 23.12 +/- 0.45 0.000% * 0.0148% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 38 23.35 +/- 0.57 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 38 26.03 +/- 0.76 0.000% * 0.0138% (0.03 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 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 = 159.9: * O T QE LYS+ 65 - QD LYS+ 65 2.10 +/- 0.03 99.941% * 96.2682% (1.00 4.00 159.93) = 100.000% kept HB2 ASN 35 - QD LYS+ 38 7.89 +/- 0.33 0.037% * 0.0533% (0.11 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 38 10.13 +/- 1.18 0.011% * 0.0789% (0.16 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 11.69 +/- 1.45 0.005% * 0.0738% (0.15 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 15.81 +/- 1.72 0.001% * 0.4317% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 102 13.59 +/- 1.42 0.002% * 0.1123% (0.23 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 15.71 +/- 1.29 0.001% * 0.1174% (0.24 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 16.01 +/- 1.32 0.001% * 0.1091% (0.23 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 15.72 +/- 0.56 0.001% * 0.0849% (0.18 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 23.15 +/- 1.01 0.000% * 0.4645% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 21.86 +/- 0.91 0.000% * 0.2919% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 24.75 +/- 0.88 0.000% * 0.4443% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 65 21.64 +/- 0.88 0.000% * 0.1807% (0.38 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 20.24 +/- 1.01 0.000% * 0.0812% (0.17 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 20.81 +/- 1.09 0.000% * 0.0879% (0.18 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 22.12 +/- 0.89 0.000% * 0.1192% (0.25 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.86 +/- 0.71 0.000% * 0.1100% (0.23 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 22.79 +/- 0.97 0.000% * 0.1217% (0.25 0.02 0.02) = 0.000% T QE LYS+ 65 - HD2 LYS+ 111 21.11 +/- 1.03 0.000% * 0.0737% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - HD2 LYS+ 111 22.52 +/- 0.62 0.000% * 0.0681% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 23.19 +/- 1.03 0.000% * 0.0447% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 102 24.79 +/- 1.22 0.000% * 0.0457% (0.09 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.76 +/- 0.81 0.000% * 0.1069% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HD2 LYS+ 111 23.21 +/- 1.03 0.000% * 0.0277% (0.06 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 29.78 +/- 0.59 0.000% * 0.1150% (0.24 0.02 0.02) = 0.000% T QE LYS+ 33 - HD2 LYS+ 111 28.55 +/- 0.89 0.000% * 0.0661% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 29.92 +/- 0.72 0.000% * 0.0723% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - HD2 LYS+ 111 30.02 +/- 0.53 0.000% * 0.0712% (0.15 0.02 0.02) = 0.000% HB2 ASN 35 - HD2 LYS+ 111 30.06 +/- 0.60 0.000% * 0.0447% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 38 28.75 +/- 0.59 0.000% * 0.0330% (0.07 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 721 (3.96, 2.93, 42.22 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 159.9: * T HA LYS+ 65 - QE LYS+ 65 3.92 +/- 0.63 82.449% * 95.6283% (0.92 4.75 159.93) = 99.971% kept HA2 GLY 16 - QE LYS+ 65 7.86 +/- 2.01 3.752% * 0.4211% (0.97 0.02 0.02) = 0.020% T HA GLN 32 - QE LYS+ 33 6.80 +/- 1.36 13.407% * 0.0444% (0.10 0.02 14.21) = 0.008% HA2 GLY 16 - QE LYS+ 33 12.32 +/- 1.99 0.193% * 0.2165% (0.50 0.02 0.02) = 0.001% HA ALA 120 - QE LYS+ 65 14.30 +/- 1.01 0.049% * 0.4128% (0.95 0.02 0.02) = 0.000% T HA LYS+ 65 - QE LYS+ 33 15.41 +/- 1.77 0.033% * 0.2071% (0.47 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 16.77 +/- 0.70 0.017% * 0.2470% (0.57 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 18.01 +/- 0.58 0.010% * 0.2823% (0.65 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 17.40 +/- 0.99 0.014% * 0.2124% (0.49 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 18.91 +/- 0.81 0.008% * 0.3335% (0.76 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 65 16.70 +/- 0.90 0.018% * 0.1088% (0.25 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 17.47 +/- 0.85 0.013% * 0.1488% (0.34 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 19.43 +/- 1.16 0.006% * 0.2165% (0.50 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 19.67 +/- 0.94 0.006% * 0.1451% (0.33 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 23.73 +/- 0.75 0.002% * 0.4211% (0.97 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 21.84 +/- 1.38 0.003% * 0.1714% (0.39 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 22.84 +/- 1.44 0.003% * 0.2122% (0.49 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 21.52 +/- 1.16 0.004% * 0.1270% (0.29 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 22.61 +/- 1.36 0.003% * 0.0864% (0.20 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 33 22.83 +/- 0.88 0.003% * 0.0559% (0.13 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 25.08 +/- 0.68 0.001% * 0.0764% (0.18 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 22.35 +/- 1.01 0.003% * 0.0393% (0.09 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.30 +/- 1.23 0.001% * 0.0765% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 27.23 +/- 1.27 0.001% * 0.1092% (0.25 0.02 0.02) = 0.000% Distance limit 4.47 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 = 5.08, residual support = 159.9: * T QB LYS+ 65 - QE LYS+ 65 2.69 +/- 0.63 90.259% * 97.1339% (1.00 5.08 159.93) = 99.976% kept HB3 GLN 17 - QE LYS+ 65 7.37 +/- 2.30 4.740% * 0.2319% (0.61 0.02 0.02) = 0.013% HB2 LEU 71 - QE LYS+ 33 5.75 +/- 1.34 4.411% * 0.1961% (0.51 0.02 0.02) = 0.010% QB LYS+ 66 - QE LYS+ 65 6.89 +/- 0.68 0.362% * 0.2165% (0.57 0.02 26.97) = 0.001% HB VAL 41 - QE LYS+ 33 9.18 +/- 1.50 0.173% * 0.0738% (0.19 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 65 13.96 +/- 1.20 0.012% * 0.3816% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 12.81 +/- 1.66 0.017% * 0.1192% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 16.32 +/- 0.94 0.003% * 0.3194% (0.84 0.02 0.02) = 0.000% T QB LYS+ 65 - QE LYS+ 33 15.67 +/- 1.51 0.005% * 0.1966% (0.51 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 15.20 +/- 1.09 0.005% * 0.1927% (0.50 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 15.51 +/- 1.42 0.005% * 0.1113% (0.29 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 65 16.83 +/- 0.86 0.003% * 0.1435% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 21.27 +/- 0.67 0.001% * 0.3748% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 33 15.66 +/- 0.91 0.004% * 0.0490% (0.13 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 65 20.86 +/- 0.80 0.001% * 0.0954% (0.25 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 23.53 +/- 1.04 0.000% * 0.1642% (0.43 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 724 (1.50, 2.93, 42.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 159.9: * O T HG2 LYS+ 65 - QE LYS+ 65 2.61 +/- 0.23 98.974% * 96.7428% (1.00 4.44 159.93) = 99.997% kept QD LYS+ 66 - QE LYS+ 65 6.25 +/- 1.06 0.735% * 0.3166% (0.73 0.02 26.97) = 0.002% QG2 THR 26 - QE LYS+ 33 7.93 +/- 1.25 0.195% * 0.2222% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 65 11.80 +/- 1.05 0.018% * 0.3642% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 65 11.57 +/- 1.24 0.023% * 0.0673% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 13.37 +/- 1.44 0.008% * 0.1872% (0.43 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 15.49 +/- 1.27 0.003% * 0.4322% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 33 11.15 +/- 1.23 0.025% * 0.0499% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 17.57 +/- 0.84 0.001% * 0.4322% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 17.04 +/- 1.72 0.002% * 0.2241% (0.51 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 65 14.76 +/- 1.36 0.004% * 0.0971% (0.22 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 17.28 +/- 1.50 0.002% * 0.1628% (0.37 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 65 15.85 +/- 0.61 0.002% * 0.1087% (0.25 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 33 15.07 +/- 1.01 0.004% * 0.0559% (0.13 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 21.46 +/- 1.12 0.000% * 0.2222% (0.51 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 65 19.34 +/- 0.89 0.001% * 0.1087% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 33 16.38 +/- 1.42 0.002% * 0.0346% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 65 19.12 +/- 0.83 0.001% * 0.0764% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 33 20.04 +/- 1.48 0.001% * 0.0559% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 33 25.53 +/- 0.84 0.000% * 0.0393% (0.09 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.66, 2.93, 42.22 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.9: * O T QD LYS+ 65 - QE LYS+ 65 2.10 +/- 0.03 99.949% * 95.8064% (1.00 4.00 159.93) = 100.000% kept QB ALA 57 - QE LYS+ 65 8.44 +/- 0.83 0.030% * 0.1332% (0.28 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 33 10.13 +/- 1.18 0.011% * 0.2273% (0.47 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.46 +/- 1.18 0.005% * 0.2712% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 15.89 +/- 0.68 0.001% * 0.4780% (1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 15.81 +/- 1.72 0.001% * 0.2463% (0.51 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 65 14.71 +/- 0.95 0.001% * 0.1634% (0.34 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 15.91 +/- 1.37 0.001% * 0.2441% (0.51 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.31 +/- 1.49 0.001% * 0.1394% (0.29 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 65 16.08 +/- 0.90 0.001% * 0.1798% (0.38 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 16.01 +/- 1.32 0.001% * 0.1394% (0.29 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 20.81 +/- 1.09 0.000% * 0.4422% (0.92 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 22.25 +/- 1.05 0.000% * 0.4748% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 20.53 +/- 0.93 0.000% * 0.2457% (0.51 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 22.79 +/- 0.97 0.000% * 0.2712% (0.57 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.70 +/- 1.08 0.000% * 0.0685% (0.14 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 22.12 +/- 0.89 0.000% * 0.1194% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 65 21.11 +/- 1.03 0.000% * 0.0739% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 33 22.68 +/- 1.52 0.000% * 0.0840% (0.18 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 33 23.51 +/- 1.09 0.000% * 0.0924% (0.19 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.76 +/- 0.81 0.000% * 0.0614% (0.13 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 33 28.55 +/- 0.89 0.000% * 0.0380% (0.08 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.989, support = 4.99, residual support = 110.0: * O T QB LYS+ 66 - HA LYS+ 66 2.41 +/- 0.04 95.802% * 61.4900% (1.00 4.98 112.15) = 97.440% kept QB LYS+ 65 - HA LYS+ 66 4.09 +/- 0.14 4.152% * 37.2705% (0.57 5.34 26.97) = 2.560% kept HG LEU 123 - HA LYS+ 66 9.28 +/- 1.00 0.040% * 0.1397% (0.57 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 13.81 +/- 0.33 0.003% * 0.1298% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 16.04 +/- 0.60 0.001% * 0.2334% (0.95 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 19.45 +/- 0.58 0.000% * 0.2213% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 20.08 +/- 0.86 0.000% * 0.2061% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 19.71 +/- 0.76 0.000% * 0.1695% (0.69 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 66 22.89 +/- 0.47 0.000% * 0.1397% (0.57 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.44, 4.07, 57.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.1: * O T QG LYS+ 66 - HA LYS+ 66 2.59 +/- 0.16 97.774% * 96.9006% (1.00 4.31 112.15) = 99.994% kept HB3 LEU 67 - HA LYS+ 66 6.24 +/- 0.47 0.650% * 0.4250% (0.95 0.02 9.96) = 0.003% T HG LEU 67 - HA LYS+ 66 5.79 +/- 0.92 1.439% * 0.1686% (0.38 0.02 9.96) = 0.003% QB ALA 61 - HA LYS+ 66 8.01 +/- 0.16 0.118% * 0.3753% (0.84 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 66 12.28 +/- 0.64 0.009% * 0.2187% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 15.61 +/- 0.27 0.002% * 0.4250% (0.95 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 14.58 +/- 0.83 0.003% * 0.2187% (0.49 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 15.68 +/- 0.50 0.002% * 0.2364% (0.53 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 16.53 +/- 0.46 0.002% * 0.2725% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 23.11 +/- 1.35 0.000% * 0.3897% (0.87 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 24.33 +/- 1.15 0.000% * 0.2907% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 66 24.91 +/- 1.13 0.000% * 0.0787% (0.18 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 732 (1.51, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.1: * T QD LYS+ 66 - HA LYS+ 66 2.27 +/- 0.23 99.678% * 97.7274% (1.00 4.31 112.15) = 99.999% kept HG2 LYS+ 65 - HA LYS+ 66 6.54 +/- 0.63 0.312% * 0.3290% (0.73 0.02 26.97) = 0.001% HB3 LYS+ 121 - HA LYS+ 66 12.62 +/- 0.90 0.005% * 0.3113% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 66 14.61 +/- 1.05 0.002% * 0.3628% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 16.72 +/- 0.81 0.001% * 0.3113% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 16.27 +/- 0.48 0.001% * 0.2384% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 66 15.93 +/- 0.44 0.001% * 0.1701% (0.38 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 18.58 +/- 0.35 0.000% * 0.2931% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 20.24 +/- 0.62 0.000% * 0.2565% (0.57 0.02 0.02) = 0.000% Distance limit 3.25 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 = 3.77, residual support = 112.1: * T QE LYS+ 66 - HA LYS+ 66 4.02 +/- 0.23 99.430% * 99.2629% (1.00 3.77 112.15) = 99.999% kept HB2 ASN 69 - HA LYS+ 66 9.91 +/- 0.75 0.564% * 0.1626% (0.31 0.02 0.02) = 0.001% HB3 ASN 35 - HA LYS+ 66 23.06 +/- 0.34 0.003% * 0.4571% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 66 23.58 +/- 0.44 0.003% * 0.1173% (0.22 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.07, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 112.1: * O T HA LYS+ 66 - QB LYS+ 66 2.41 +/- 0.04 99.975% * 99.7949% (1.00 4.98 112.15) = 100.000% kept HA1 GLY 16 - QB LYS+ 66 9.83 +/- 0.59 0.024% * 0.0542% (0.14 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 66 20.44 +/- 0.45 0.000% * 0.0892% (0.22 0.02 0.02) = 0.000% HA LYS+ 81 - QB LYS+ 66 23.35 +/- 0.42 0.000% * 0.0618% (0.15 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.82, 1.82, 33.88 ppm): 1 diagonal assignment: * QB LYS+ 66 - QB LYS+ 66 (1.00) kept Peak 737 (1.44, 1.82, 33.88 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.1: * O T QG LYS+ 66 - QB LYS+ 66 2.06 +/- 0.00 96.006% * 96.8972% (1.00 4.31 112.15) = 99.992% kept T HG LEU 67 - QB LYS+ 66 4.59 +/- 1.29 3.559% * 0.1688% (0.38 0.02 9.96) = 0.006% HB3 LEU 67 - QB LYS+ 66 5.30 +/- 0.27 0.352% * 0.4255% (0.95 0.02 9.96) = 0.002% QB ALA 61 - QB LYS+ 66 6.96 +/- 0.16 0.064% * 0.3757% (0.84 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 9.73 +/- 0.54 0.009% * 0.2189% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 10.88 +/- 0.78 0.005% * 0.2189% (0.49 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 13.35 +/- 0.32 0.001% * 0.4255% (0.95 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 13.28 +/- 0.49 0.001% * 0.2728% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 14.37 +/- 0.42 0.001% * 0.2367% (0.53 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 19.04 +/- 1.31 0.000% * 0.3902% (0.87 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 20.82 +/- 0.97 0.000% * 0.2910% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 66 21.19 +/- 0.95 0.000% * 0.0788% (0.18 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 738 (1.51, 1.82, 33.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.1: * O T QD LYS+ 66 - QB LYS+ 66 2.34 +/- 0.15 99.648% * 97.7249% (1.00 4.31 112.15) = 99.999% kept T HG2 LYS+ 65 - QB LYS+ 66 6.52 +/- 0.51 0.293% * 0.3294% (0.73 0.02 26.97) = 0.001% HB3 LYS+ 121 - QB LYS+ 66 9.02 +/- 0.74 0.035% * 0.3116% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QB LYS+ 66 10.80 +/- 0.85 0.013% * 0.3633% (0.80 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 13.31 +/- 0.70 0.003% * 0.3116% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 13.91 +/- 0.46 0.002% * 0.2387% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 66 13.82 +/- 0.40 0.003% * 0.1703% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 15.88 +/- 0.61 0.001% * 0.2568% (0.57 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 16.41 +/- 0.34 0.001% * 0.2935% (0.65 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 739 (2.87, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 112.1: * T QE LYS+ 66 - QB LYS+ 66 2.71 +/- 0.55 99.889% * 99.2545% (1.00 3.72 112.15) = 100.000% kept HB2 ASN 69 - QB LYS+ 66 9.48 +/- 0.58 0.109% * 0.1645% (0.31 0.02 0.02) = 0.000% HB3 ASN 35 - QB LYS+ 66 20.07 +/- 0.38 0.001% * 0.4623% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 66 20.24 +/- 0.42 0.001% * 0.1187% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.07, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.1: * O T HA LYS+ 66 - QG LYS+ 66 2.59 +/- 0.16 97.944% * 99.7093% (1.00 4.31 112.15) = 99.999% kept T HA LYS+ 66 - HG LEU 67 5.79 +/- 0.92 1.443% * 0.0356% (0.08 0.02 9.96) = 0.001% HA1 GLY 16 - HG LEU 67 9.12 +/- 2.40 0.582% * 0.0048% (0.01 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 66 10.19 +/- 0.54 0.029% * 0.0626% (0.14 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 66 22.27 +/- 0.42 0.000% * 0.1029% (0.22 0.02 0.02) = 0.000% HA LYS+ 81 - QG LYS+ 66 23.88 +/- 0.53 0.000% * 0.0713% (0.15 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 67 18.52 +/- 1.10 0.001% * 0.0079% (0.02 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 67 24.58 +/- 0.66 0.000% * 0.0055% (0.01 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.978, support = 4.36, residual support = 107.7: * O T QB LYS+ 66 - QG LYS+ 66 2.06 +/- 0.00 89.487% * 57.9368% (1.00 4.31 112.15) = 94.816% kept QB LYS+ 65 - QG LYS+ 66 3.24 +/- 0.40 6.984% * 40.5757% (0.57 5.33 26.97) = 5.182% kept T QB LYS+ 66 - HG LEU 67 4.59 +/- 1.29 3.326% * 0.0207% (0.08 0.02 9.96) = 0.001% HG LEU 123 - QG LYS+ 66 6.56 +/- 0.77 0.114% * 0.1523% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 67 7.42 +/- 0.92 0.057% * 0.0117% (0.04 0.02 0.02) = 0.000% T HB VAL 41 - QG LYS+ 66 14.95 +/- 0.40 0.001% * 0.2544% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 13.66 +/- 0.29 0.001% * 0.1415% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HG LEU 67 9.75 +/- 1.24 0.013% * 0.0109% (0.04 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 15.34 +/- 0.61 0.001% * 0.2412% (0.90 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 67 10.68 +/- 2.12 0.010% * 0.0117% (0.04 0.02 0.02) = 0.000% T HB VAL 41 - HG LEU 67 11.19 +/- 1.02 0.004% * 0.0196% (0.07 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 17.63 +/- 0.77 0.000% * 0.2246% (0.84 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 17.66 +/- 0.58 0.000% * 0.1847% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 18.26 +/- 0.56 0.000% * 0.1523% (0.57 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 67 15.56 +/- 1.48 0.001% * 0.0173% (0.06 0.02 0.02) = 0.000% T QB LYS+ 102 - HG LEU 67 15.49 +/- 1.87 0.001% * 0.0142% (0.05 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 67 18.80 +/- 1.28 0.000% * 0.0186% (0.07 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 67 22.83 +/- 1.23 0.000% * 0.0117% (0.04 0.02 0.02) = 0.000% Distance limit 3.10 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 = 112.1: * O T QD LYS+ 66 - QG LYS+ 66 2.07 +/- 0.03 98.497% * 97.3339% (1.00 4.00 112.15) = 99.995% kept HG2 LYS+ 65 - QG LYS+ 66 5.47 +/- 0.79 1.308% * 0.3534% (0.73 0.02 26.97) = 0.005% T QD LYS+ 66 - HG LEU 67 6.80 +/- 1.06 0.140% * 0.0375% (0.08 0.02 9.96) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 10.03 +/- 0.67 0.009% * 0.3343% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 11.73 +/- 0.73 0.003% * 0.3897% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG LEU 67 9.36 +/- 1.05 0.015% * 0.0272% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 121 - HG LEU 67 10.53 +/- 2.59 0.012% * 0.0257% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 13.86 +/- 0.63 0.001% * 0.2560% (0.53 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 15.09 +/- 0.68 0.001% * 0.3343% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 74 - QG LYS+ 66 14.10 +/- 0.50 0.001% * 0.1827% (0.38 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG LEU 67 12.55 +/- 2.71 0.005% * 0.0300% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 15.82 +/- 0.52 0.001% * 0.2755% (0.57 0.02 0.02) = 0.000% HG LEU 104 - HG LEU 67 12.13 +/- 2.32 0.004% * 0.0257% (0.05 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 17.10 +/- 0.37 0.000% * 0.3148% (0.65 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG LEU 67 14.23 +/- 1.40 0.001% * 0.0141% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG LEU 67 15.28 +/- 1.12 0.001% * 0.0197% (0.04 0.02 0.02) = 0.000% QG2 THR 26 - HG LEU 67 15.86 +/- 1.11 0.001% * 0.0242% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG LEU 67 19.20 +/- 1.82 0.000% * 0.0212% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.87, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 112.1: * O T QE LYS+ 66 - QG LYS+ 66 2.15 +/- 0.13 99.809% * 99.0875% (1.00 3.44 112.15) = 100.000% kept T QE LYS+ 66 - HG LEU 67 7.42 +/- 1.15 0.106% * 0.0444% (0.08 0.02 9.96) = 0.000% HB2 ASN 69 - HG LEU 67 7.47 +/- 0.90 0.079% * 0.0137% (0.02 0.02 3.01) = 0.000% HB2 ASN 69 - QG LYS+ 66 11.12 +/- 0.63 0.006% * 0.1779% (0.31 0.02 0.02) = 0.000% HB3 ASN 35 - QG LYS+ 66 21.82 +/- 0.34 0.000% * 0.4999% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - QG LYS+ 66 20.43 +/- 0.70 0.000% * 0.1283% (0.22 0.02 0.02) = 0.000% HB3 ASN 35 - HG LEU 67 18.18 +/- 1.03 0.000% * 0.0385% (0.07 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG LEU 67 21.52 +/- 0.75 0.000% * 0.0099% (0.02 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 752 (4.07, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.1: * T HA LYS+ 66 - QD LYS+ 66 2.27 +/- 0.23 99.984% * 99.6763% (1.00 4.31 112.15) = 100.000% kept HA1 GLY 16 - QD LYS+ 66 10.45 +/- 0.63 0.014% * 0.0625% (0.14 0.02 0.02) = 0.000% T HA LYS+ 66 - HD2 LYS+ 121 14.61 +/- 1.05 0.002% * 0.0575% (0.12 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 66 22.70 +/- 0.54 0.000% * 0.1029% (0.22 0.02 0.02) = 0.000% HA LYS+ 81 - QD LYS+ 66 25.69 +/- 0.65 0.000% * 0.0713% (0.15 0.02 0.02) = 0.000% HA1 GLY 16 - HD2 LYS+ 121 21.24 +/- 1.27 0.000% * 0.0078% (0.02 0.02 0.02) = 0.000% HA GLU- 36 - HD2 LYS+ 121 23.88 +/- 1.37 0.000% * 0.0128% (0.03 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 LYS+ 121 25.12 +/- 0.84 0.000% * 0.0089% (0.02 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 753 (1.82, 1.51, 29.56 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.1: * O T QB LYS+ 66 - QD LYS+ 66 2.34 +/- 0.15 96.560% * 97.1108% (1.00 4.31 112.15) = 99.991% kept T QB LYS+ 65 - QD LYS+ 66 4.25 +/- 0.29 3.139% * 0.2552% (0.57 0.02 26.97) = 0.009% HG LEU 123 - QD LYS+ 66 6.95 +/- 0.99 0.225% * 0.2552% (0.57 0.02 0.02) = 0.001% HG LEU 123 - HD2 LYS+ 121 8.69 +/- 0.59 0.044% * 0.0317% (0.07 0.02 2.42) = 0.000% T QB LYS+ 66 - HD2 LYS+ 121 10.80 +/- 0.85 0.012% * 0.0561% (0.12 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 66 14.46 +/- 0.37 0.002% * 0.2372% (0.53 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 16.03 +/- 0.60 0.001% * 0.4264% (0.95 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 17.21 +/- 0.95 0.001% * 0.4043% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 12.14 +/- 0.91 0.006% * 0.0385% (0.09 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 12.78 +/- 0.90 0.004% * 0.0468% (0.10 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 18.99 +/- 0.94 0.000% * 0.3765% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 18.51 +/- 0.76 0.000% * 0.3097% (0.69 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 15.31 +/- 1.26 0.002% * 0.0530% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 20.05 +/- 0.89 0.000% * 0.2552% (0.57 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 14.97 +/- 0.58 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 16.78 +/- 1.34 0.001% * 0.0503% (0.11 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 18.39 +/- 0.99 0.000% * 0.0295% (0.07 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 20.71 +/- 1.39 0.000% * 0.0317% (0.07 0.02 0.02) = 0.000% Distance limit 4.89 A violated in 0 structures by 0.00 A, kept. Peak 755 (1.44, 1.51, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 112.1: * O T QG LYS+ 66 - QD LYS+ 66 2.07 +/- 0.03 99.717% * 96.2092% (1.00 4.00 112.15) = 99.999% kept T HG LEU 67 - QD LYS+ 66 6.80 +/- 1.06 0.141% * 0.1805% (0.38 0.02 9.96) = 0.000% QB ALA 61 - QD LYS+ 66 7.32 +/- 0.45 0.058% * 0.4018% (0.84 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 66 7.54 +/- 0.37 0.046% * 0.4551% (0.95 0.02 9.96) = 0.000% HB3 LEU 115 - QD LYS+ 66 12.48 +/- 0.96 0.002% * 0.2342% (0.49 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 12.39 +/- 0.64 0.002% * 0.2342% (0.49 0.02 0.02) = 0.000% T HB3 LEU 115 - HD2 LYS+ 121 10.05 +/- 1.48 0.011% * 0.0291% (0.06 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 14.42 +/- 0.79 0.001% * 0.2918% (0.61 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 15.79 +/- 0.43 0.001% * 0.4551% (0.95 0.02 0.02) = 0.000% T HG LEU 40 - HD2 LYS+ 121 10.99 +/- 1.36 0.007% * 0.0291% (0.06 0.02 0.02) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 11.73 +/- 0.73 0.003% * 0.0598% (0.12 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 16.07 +/- 0.42 0.000% * 0.2531% (0.53 0.02 0.02) = 0.000% T HG LEU 67 - HD2 LYS+ 121 12.55 +/- 2.71 0.005% * 0.0225% (0.05 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 13.39 +/- 1.56 0.002% * 0.0566% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 14.98 +/- 1.81 0.001% * 0.0519% (0.11 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 13.95 +/- 1.28 0.001% * 0.0363% (0.08 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 14.88 +/- 0.45 0.001% * 0.0500% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 21.73 +/- 1.45 0.000% * 0.4173% (0.87 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 23.16 +/- 1.03 0.000% * 0.3112% (0.65 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 18.43 +/- 0.80 0.000% * 0.0566% (0.12 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 66 23.60 +/- 1.04 0.000% * 0.0842% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 22.99 +/- 0.85 0.000% * 0.0315% (0.07 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 24.51 +/- 1.33 0.000% * 0.0387% (0.08 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 LYS+ 121 24.08 +/- 1.19 0.000% * 0.0105% (0.02 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 756 (1.51, 1.51, 29.56 ppm): 2 diagonal assignments: * QD LYS+ 66 - QD LYS+ 66 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.10) kept Peak 757 (2.87, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.32, residual support = 112.1: * O T QE LYS+ 66 - QD LYS+ 66 2.09 +/- 0.03 99.988% * 98.9885% (1.00 3.32 112.15) = 100.000% kept HB2 ASN 69 - QD LYS+ 66 10.79 +/- 0.76 0.006% * 0.1840% (0.31 0.02 0.02) = 0.000% T QE LYS+ 66 - HD2 LYS+ 121 11.43 +/- 1.20 0.005% * 0.0741% (0.12 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 22.53 +/- 0.41 0.000% * 0.5170% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 66 22.17 +/- 0.64 0.000% * 0.1327% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 LYS+ 121 17.39 +/- 1.36 0.000% * 0.0229% (0.04 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 22.75 +/- 1.16 0.000% * 0.0643% (0.11 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD2 LYS+ 121 25.18 +/- 0.84 0.000% * 0.0165% (0.03 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.07, 2.87, 42.12 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.77, residual support = 112.1: * T HA LYS+ 66 - QE LYS+ 66 4.02 +/- 0.23 97.731% * 99.5631% (1.00 3.77 112.15) = 100.000% kept HA LYS+ 81 - HB2 ASP- 76 7.76 +/- 0.28 2.118% * 0.0170% (0.03 0.02 0.02) = 0.000% HA1 GLY 16 - QE LYS+ 66 12.17 +/- 0.64 0.138% * 0.0715% (0.14 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 66 23.33 +/- 0.82 0.003% * 0.1177% (0.22 0.02 0.02) = 0.000% T HA LYS+ 66 - HB2 ASP- 76 23.58 +/- 0.44 0.003% * 0.1099% (0.21 0.02 0.02) = 0.000% HA LYS+ 81 - QE LYS+ 66 25.75 +/- 0.65 0.002% * 0.0816% (0.15 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 ASP- 76 20.97 +/- 0.46 0.005% * 0.0149% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ASP- 76 25.97 +/- 0.64 0.001% * 0.0245% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 759 (1.82, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 0.987, support = 3.75, residual support = 109.6: * T QB LYS+ 66 - QE LYS+ 66 2.71 +/- 0.55 91.846% * 57.1629% (1.00 3.72 112.15) = 97.023% kept QB LYS+ 65 - QE LYS+ 66 5.53 +/- 0.47 3.923% * 40.8746% (0.57 4.70 26.97) = 2.963% kept HG LEU 123 - QE LYS+ 66 5.28 +/- 1.02 4.197% * 0.1738% (0.57 0.02 0.02) = 0.013% HG2 PRO 93 - QE LYS+ 66 16.65 +/- 0.95 0.003% * 0.2753% (0.90 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 66 16.32 +/- 0.72 0.003% * 0.2904% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 66 15.35 +/- 0.64 0.004% * 0.1615% (0.53 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 ASP- 76 13.80 +/- 0.78 0.008% * 0.0572% (0.19 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 18.59 +/- 1.03 0.001% * 0.2564% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 18.08 +/- 0.69 0.002% * 0.2108% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 19.49 +/- 1.03 0.001% * 0.1738% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.43 +/- 0.73 0.004% * 0.0361% (0.12 0.02 0.02) = 0.000% HB VAL 41 - HB2 ASP- 76 17.40 +/- 0.47 0.002% * 0.0604% (0.20 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 ASP- 76 17.73 +/- 0.66 0.002% * 0.0336% (0.11 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 ASP- 76 19.06 +/- 0.44 0.001% * 0.0533% (0.17 0.02 0.02) = 0.000% T QB LYS+ 66 - HB2 ASP- 76 20.24 +/- 0.42 0.001% * 0.0638% (0.21 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 ASP- 76 18.55 +/- 0.46 0.001% * 0.0361% (0.12 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 ASP- 76 22.33 +/- 0.48 0.000% * 0.0438% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 27.24 +/- 0.73 0.000% * 0.0361% (0.12 0.02 0.02) = 0.000% Distance limit 5.31 A violated in 0 structures by 0.00 A, kept. Peak 761 (1.44, 2.87, 42.12 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 112.1: * O T QG LYS+ 66 - QE LYS+ 66 2.15 +/- 0.13 99.145% * 95.2681% (1.00 3.44 112.15) = 99.999% kept HG LEU 80 - HB2 ASP- 76 6.25 +/- 1.45 0.482% * 0.0745% (0.13 0.02 1.00) = 0.000% T HG LEU 67 - QE LYS+ 66 7.42 +/- 1.15 0.105% * 0.2080% (0.38 0.02 9.96) = 0.000% QB ALA 61 - QE LYS+ 66 7.89 +/- 0.55 0.046% * 0.4628% (0.84 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 66 8.37 +/- 0.55 0.037% * 0.5241% (0.95 0.02 9.96) = 0.000% HB2 LEU 80 - HB2 ASP- 76 6.91 +/- 0.99 0.165% * 0.0202% (0.04 0.02 1.00) = 0.000% HB3 LEU 115 - QE LYS+ 66 11.38 +/- 1.08 0.005% * 0.2697% (0.49 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 66 12.40 +/- 0.76 0.003% * 0.2697% (0.49 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 13.81 +/- 0.79 0.002% * 0.3361% (0.61 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 16.48 +/- 0.46 0.001% * 0.5241% (0.95 0.02 0.02) = 0.000% HG LEU 73 - HB2 ASP- 76 12.80 +/- 0.47 0.002% * 0.1090% (0.20 0.02 0.02) = 0.000% QB ALA 61 - HB2 ASP- 76 13.80 +/- 0.59 0.002% * 0.0962% (0.17 0.02 0.02) = 0.000% QB ALA 110 - HB2 ASP- 76 13.17 +/- 0.64 0.002% * 0.0699% (0.13 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 17.33 +/- 0.47 0.000% * 0.2915% (0.53 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 ASP- 76 14.57 +/- 0.58 0.001% * 0.0606% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 21.31 +/- 1.62 0.000% * 0.4806% (0.87 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 23.60 +/- 1.08 0.000% * 0.3584% (0.65 0.02 0.02) = 0.000% T QG LYS+ 66 - HB2 ASP- 76 20.43 +/- 0.70 0.000% * 0.1152% (0.21 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 ASP- 76 20.67 +/- 0.74 0.000% * 0.1090% (0.20 0.02 0.02) = 0.000% HB3 LEU 115 - HB2 ASP- 76 18.96 +/- 0.84 0.000% * 0.0561% (0.10 0.02 0.02) = 0.000% HG LEU 40 - HB2 ASP- 76 21.25 +/- 1.35 0.000% * 0.0561% (0.10 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 66 23.90 +/- 1.11 0.000% * 0.0970% (0.18 0.02 0.02) = 0.000% T HG LEU 67 - HB2 ASP- 76 21.52 +/- 0.75 0.000% * 0.0432% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 ASP- 76 25.54 +/- 0.77 0.000% * 0.0999% (0.18 0.02 0.02) = 0.000% Distance limit 3.10 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 = 3.32, residual support = 112.1: * O T QD LYS+ 66 - QE LYS+ 66 2.09 +/- 0.03 99.835% * 96.3642% (1.00 3.32 112.15) = 100.000% kept HG2 LYS+ 65 - QE LYS+ 66 7.97 +/- 0.88 0.062% * 0.4214% (0.73 0.02 26.97) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 9.89 +/- 1.02 0.011% * 0.3986% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 ASP- 76 7.92 +/- 0.60 0.039% * 0.0635% (0.11 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QE LYS+ 66 11.43 +/- 1.20 0.005% * 0.4646% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HB2 ASP- 76 8.99 +/- 0.63 0.018% * 0.0780% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 ASP- 76 8.37 +/- 0.58 0.028% * 0.0453% (0.08 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 15.54 +/- 1.01 0.001% * 0.3986% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 16.39 +/- 0.99 0.000% * 0.3285% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 16.12 +/- 0.71 0.000% * 0.3053% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 66 16.44 +/- 0.42 0.000% * 0.2178% (0.38 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 18.92 +/- 0.40 0.000% * 0.3754% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 ASP- 76 19.16 +/- 1.21 0.000% * 0.0876% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 ASP- 76 19.76 +/- 0.56 0.000% * 0.0683% (0.12 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 ASP- 76 22.17 +/- 0.64 0.000% * 0.1206% (0.21 0.02 0.02) = 0.000% HG LEU 104 - HB2 ASP- 76 23.37 +/- 0.75 0.000% * 0.0829% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 ASP- 76 24.06 +/- 0.49 0.000% * 0.0829% (0.14 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HB2 ASP- 76 25.18 +/- 0.84 0.000% * 0.0966% (0.17 0.02 0.02) = 0.000% Distance limit 2.96 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 2.67 +/- 0.15 99.996% * 96.6727% (0.84 2.00 34.64) = 100.000% kept HG3 GLU- 100 - HA PRO 68 16.33 +/- 0.68 0.002% * 1.0380% (0.90 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 17.46 +/- 0.81 0.001% * 1.1345% (0.98 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 25.08 +/- 1.53 0.000% * 1.1548% (1.00 0.02 0.02) = 0.000% Distance limit 4.67 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 2.67 +/- 0.15 100.000% * 99.1920% (0.84 2.00 34.64) = 100.000% kept T HA PRO 68 - HB VAL 24 25.08 +/- 1.53 0.000% * 0.8080% (0.68 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 767 (2.11, 2.11, 31.99 ppm): 2 diagonal assignments: * HB2 PRO 68 - HB2 PRO 68 (0.70) kept HB VAL 24 - HB VAL 24 (0.68) kept Peak 768 (4.68, 4.68, 53.57 ppm): 1 diagonal assignment: * HA ASN 69 - HA ASN 69 (1.00) kept Peak 769 (2.90, 4.68, 53.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 61.5: * O T HB2 ASN 69 - HA ASN 69 2.52 +/- 0.17 99.946% * 98.8841% (1.00 3.63 61.49) = 100.000% kept QE LYS+ 33 - HA ASN 69 10.12 +/- 1.80 0.041% * 0.0840% (0.15 0.02 0.02) = 0.000% QE LYS+ 66 - HA ASN 69 11.82 +/- 0.88 0.013% * 0.1680% (0.31 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 69 23.67 +/- 0.39 0.000% * 0.5337% (0.98 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 27.75 +/- 0.44 0.000% * 0.3302% (0.61 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 770 (2.81, 4.68, 53.57 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 61.5: * O T HB3 ASN 69 - HA ASN 69 2.50 +/- 0.14 99.961% * 98.6355% (1.00 3.31 61.49) = 100.000% kept HB2 PHE 72 - HA ASN 69 9.60 +/- 0.82 0.036% * 0.4325% (0.73 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 14.79 +/- 1.08 0.003% * 0.4551% (0.76 0.02 0.02) = 0.000% QB CYS 50 - HA ASN 69 21.82 +/- 0.41 0.000% * 0.4769% (0.80 0.02 0.02) = 0.000% Distance limit 4.84 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 2.52 +/- 0.17 99.997% * 98.9771% (1.00 3.63 61.49) = 100.000% kept HA VAL 43 - HB2 ASN 69 15.19 +/- 0.50 0.002% * 0.4887% (0.90 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 23.67 +/- 0.47 0.000% * 0.5342% (0.98 0.02 0.02) = 0.000% Distance limit 3.27 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 99.998% * 98.8585% (1.00 3.97 61.49) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 11.31 +/- 0.69 0.001% * 0.3618% (0.73 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 16.42 +/- 0.94 0.000% * 0.3808% (0.76 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASN 69 23.24 +/- 0.48 0.000% * 0.3990% (0.80 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 774 (4.68, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 61.5: * O T HA ASN 69 - HB3 ASN 69 2.50 +/- 0.14 99.998% * 98.8794% (1.00 3.31 61.49) = 100.000% kept HA VAL 43 - HB3 ASN 69 15.16 +/- 0.53 0.002% * 0.5354% (0.90 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 23.61 +/- 0.56 0.000% * 0.5852% (0.98 0.02 0.02) = 0.000% Distance limit 3.29 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 99.995% * 98.9775% (1.00 3.97 61.49) = 100.000% kept QE LYS+ 33 - HB3 ASN 69 11.12 +/- 2.00 0.004% * 0.0770% (0.15 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 ASN 69 11.85 +/- 1.11 0.001% * 0.1540% (0.31 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 69 25.31 +/- 0.45 0.000% * 0.4890% (0.98 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 29.34 +/- 0.42 0.000% * 0.3026% (0.61 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.81, 2.81, 37.49 ppm): 1 diagonal assignment: * HB3 ASN 69 - HB3 ASN 69 (1.00) kept Peak 777 (4.01, 4.01, 61.79 ppm): 3 diagonal assignments: * HA VAL 70 - HA VAL 70 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.29) kept HA SER 48 - HA SER 48 (0.06) kept Peak 778 (2.20, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 84.5: * O T HB VAL 70 - HA VAL 70 2.96 +/- 0.19 97.696% * 97.0163% (1.00 4.31 84.48) = 99.999% kept HB3 ASP- 76 - HA SER 48 5.98 +/- 0.67 1.972% * 0.0256% (0.06 0.02 0.02) = 0.001% T QG GLN 17 - HA VAL 70 10.75 +/- 0.82 0.050% * 0.4459% (0.99 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 10.61 +/- 0.99 0.059% * 0.2062% (0.46 0.02 0.02) = 0.000% HG2 GLU- 100 - HA VAL 70 10.07 +/- 0.87 0.082% * 0.1388% (0.31 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 12.15 +/- 0.33 0.022% * 0.3438% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA VAL 70 9.83 +/- 0.52 0.076% * 0.0890% (0.20 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 SER 82 12.05 +/- 1.04 0.028% * 0.0544% (0.12 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 15.64 +/- 0.47 0.005% * 0.1666% (0.37 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 20.80 +/- 0.54 0.001% * 0.4255% (0.95 0.02 0.02) = 0.000% T QG GLN 17 - HA SER 48 17.74 +/- 1.12 0.002% * 0.1016% (0.23 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 48 16.90 +/- 0.32 0.003% * 0.0783% (0.17 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 22.13 +/- 1.10 0.001% * 0.2161% (0.48 0.02 0.02) = 0.000% HB2 GLU- 25 - HA SER 48 19.93 +/- 0.64 0.001% * 0.0969% (0.22 0.02 0.02) = 0.000% HB3 ASP- 76 - HA VAL 70 20.82 +/- 0.65 0.001% * 0.1122% (0.25 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 24.83 +/- 0.68 0.000% * 0.2180% (0.48 0.02 0.02) = 0.000% T HB VAL 70 - HA SER 48 23.29 +/- 0.66 0.000% * 0.1025% (0.23 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 SER 82 25.50 +/- 1.07 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 SER 82 27.04 +/- 0.85 0.000% * 0.0431% (0.10 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 48 30.31 +/- 0.76 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 48 31.81 +/- 0.43 0.000% * 0.0203% (0.05 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 779 (0.86, 4.01, 61.79 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.03, residual support = 84.5: * O T QG1 VAL 70 - HA VAL 70 2.51 +/- 0.23 99.098% * 97.0793% (1.00 5.03 84.48) = 99.997% kept QD1 LEU 71 - HA VAL 70 5.82 +/- 0.12 0.741% * 0.3566% (0.92 0.02 33.45) = 0.003% T QG1 VAL 18 - HA VAL 70 8.99 +/- 0.64 0.064% * 0.3787% (0.98 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 70 9.34 +/- 0.91 0.050% * 0.2187% (0.57 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 70 11.25 +/- 0.96 0.019% * 0.3566% (0.92 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 11.51 +/- 0.57 0.013% * 0.2343% (0.61 0.02 0.02) = 0.000% T QG1 VAL 18 - HA SER 48 12.28 +/- 0.46 0.008% * 0.0863% (0.22 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 15.86 +/- 0.59 0.002% * 0.1835% (0.47 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 17.15 +/- 0.76 0.001% * 0.1728% (0.45 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 21.70 +/- 0.59 0.000% * 0.1872% (0.48 0.02 0.02) = 0.000% QD1 LEU 71 - HA SER 48 19.02 +/- 0.79 0.001% * 0.0812% (0.21 0.02 0.02) = 0.000% T QG1 VAL 70 - HA SER 48 20.87 +/- 0.63 0.000% * 0.0880% (0.23 0.02 0.02) = 0.000% HB3 LEU 63 - HA SER 48 19.53 +/- 0.62 0.001% * 0.0498% (0.13 0.02 0.02) = 0.000% T QD1 LEU 123 - HA SER 48 22.22 +/- 0.44 0.000% * 0.0812% (0.21 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 24.11 +/- 1.02 0.000% * 0.1060% (0.27 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 26.37 +/- 0.60 0.000% * 0.1728% (0.45 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 25.29 +/- 0.67 0.000% * 0.1135% (0.29 0.02 0.02) = 0.000% HB3 LEU 104 - HA SER 48 26.79 +/- 0.49 0.000% * 0.0534% (0.14 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.02 A, kept. Peak 780 (0.19, 4.01, 61.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 84.5: * O T QG2 VAL 70 - HA VAL 70 2.37 +/- 0.11 99.999% * 99.6451% (0.80 4.00 84.48) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 19.26 +/- 0.55 0.000% * 0.2414% (0.39 0.02 0.02) = 0.000% T QG2 VAL 70 - HA SER 48 18.96 +/- 0.32 0.000% * 0.1135% (0.18 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 781 (4.01, 2.20, 34.17 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 84.5: * O T HA VAL 70 - HB VAL 70 2.96 +/- 0.19 86.800% * 97.3361% (1.00 4.31 84.48) = 99.993% kept HA VAL 18 - QG GLN 17 4.84 +/- 0.66 6.365% * 0.0576% (0.13 0.02 51.22) = 0.004% HA1 GLY 16 - QG GLN 17 4.68 +/- 0.32 6.265% * 0.0166% (0.04 0.02 18.46) = 0.001% HA VAL 18 - HB VAL 70 8.09 +/- 0.59 0.248% * 0.3100% (0.69 0.02 0.02) = 0.001% HA1 GLY 16 - HB VAL 70 8.75 +/- 1.06 0.194% * 0.0893% (0.20 0.02 0.02) = 0.000% HB2 SER 37 - HB VAL 70 10.66 +/- 0.82 0.044% * 0.2197% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 13.58 +/- 0.45 0.010% * 0.3915% (0.87 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 10.75 +/- 0.82 0.044% * 0.0838% (0.19 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 16.19 +/- 0.47 0.003% * 0.4513% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 17.26 +/- 0.51 0.002% * 0.3277% (0.73 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 14.78 +/- 1.32 0.007% * 0.0727% (0.16 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 14.26 +/- 1.45 0.009% * 0.0408% (0.09 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 16.04 +/- 1.27 0.004% * 0.0609% (0.13 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 19.81 +/- 0.59 0.001% * 0.0838% (0.19 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 24.83 +/- 0.68 0.000% * 0.2737% (0.61 0.02 0.02) = 0.000% T HA SER 48 - QG GLN 17 17.74 +/- 1.12 0.002% * 0.0209% (0.05 0.02 0.02) = 0.000% T HA SER 48 - HB VAL 70 23.29 +/- 0.66 0.000% * 0.1125% (0.25 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 22.13 +/- 1.10 0.001% * 0.0508% (0.11 0.02 0.02) = 0.000% Distance limit 3.58 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 = 5.49, residual support = 84.5: * O T QG1 VAL 70 - HB VAL 70 2.13 +/- 0.01 99.245% * 98.2370% (1.00 5.49 84.48) = 99.999% kept HB3 LEU 63 - HB VAL 70 6.62 +/- 0.93 0.158% * 0.2026% (0.57 0.02 0.02) = 0.000% QG1 VAL 18 - QG GLN 17 5.51 +/- 0.52 0.389% * 0.0651% (0.18 0.02 51.22) = 0.000% QD1 LEU 71 - HB VAL 70 7.36 +/- 0.29 0.062% * 0.3303% (0.92 0.02 33.45) = 0.000% QG1 VAL 18 - HB VAL 70 7.97 +/- 0.69 0.041% * 0.3507% (0.98 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 70 9.26 +/- 0.90 0.019% * 0.3303% (0.92 0.02 0.02) = 0.000% QD1 LEU 71 - QG GLN 17 7.98 +/- 1.19 0.063% * 0.0613% (0.17 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 11.03 +/- 0.69 0.006% * 0.2170% (0.61 0.02 0.02) = 0.000% T QG1 VAL 70 - QG GLN 17 9.81 +/- 0.74 0.012% * 0.0665% (0.19 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 11.47 +/- 0.90 0.005% * 0.0376% (0.11 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 14.15 +/- 0.75 0.001% * 0.0613% (0.17 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 19.48 +/- 0.61 0.000% * 0.0403% (0.11 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 784 (0.19, 2.20, 34.17 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 84.5: * O T QG2 VAL 70 - HB VAL 70 2.12 +/- 0.01 99.985% * 99.9139% (0.80 4.31 84.48) = 100.000% kept T QG2 VAL 70 - QG GLN 17 9.29 +/- 0.61 0.015% * 0.0861% (0.15 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.01, 0.86, 24.07 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.03, residual support = 84.5: * O T HA VAL 70 - QG1 VAL 70 2.51 +/- 0.23 99.539% * 98.1176% (1.00 5.03 84.48) = 99.999% kept T HA VAL 18 - QG1 VAL 70 8.43 +/- 0.73 0.219% * 0.2682% (0.69 0.02 0.02) = 0.001% HB2 SER 37 - QG1 VAL 70 8.48 +/- 0.67 0.083% * 0.1901% (0.49 0.02 0.02) = 0.000% HA1 GLY 16 - QG1 VAL 70 8.28 +/- 0.96 0.138% * 0.0773% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 11.49 +/- 0.28 0.012% * 0.3387% (0.87 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 70 13.57 +/- 0.48 0.005% * 0.3904% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 15.08 +/- 0.33 0.003% * 0.2835% (0.73 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 21.70 +/- 0.59 0.000% * 0.2368% (0.61 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 70 20.87 +/- 0.63 0.000% * 0.0974% (0.25 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.01 A, kept. Peak 786 (2.20, 0.86, 24.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.49, residual support = 84.5: * O T HB VAL 70 - QG1 VAL 70 2.13 +/- 0.01 99.937% * 98.7565% (1.00 5.49 84.48) = 100.000% kept T QG GLN 17 - QG1 VAL 70 9.81 +/- 0.74 0.012% * 0.3565% (0.99 0.02 0.02) = 0.000% HG2 GLU- 100 - QG1 VAL 70 8.81 +/- 0.88 0.024% * 0.1110% (0.31 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 10.06 +/- 0.25 0.009% * 0.2749% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG1 VAL 70 9.15 +/- 0.45 0.017% * 0.0712% (0.20 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 19.22 +/- 0.45 0.000% * 0.3402% (0.95 0.02 0.02) = 0.000% HB3 ASP- 76 - QG1 VAL 70 17.98 +/- 0.93 0.000% * 0.0897% (0.25 0.02 0.02) = 0.000% Distance limit 3.01 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 = 5.03, residual support = 84.5: * O T QG2 VAL 70 - QG1 VAL 70 2.07 +/- 0.04 100.000% *100.0000% (0.80 5.03 84.48) = 100.000% kept Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.01, 0.19, 22.28 ppm): 9 chemical-shift based assignments, quality = 0.536, support = 4.0, residual support = 84.5: * O T HA VAL 70 - QG2 VAL 70 2.37 +/- 0.11 99.678% * 97.6462% (0.54 4.00 84.48) = 99.999% kept HA VAL 18 - QG2 VAL 70 7.01 +/- 0.41 0.177% * 0.3354% (0.37 0.02 0.02) = 0.001% HB2 SER 37 - QG2 VAL 70 8.12 +/- 0.62 0.068% * 0.2376% (0.26 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 10.18 +/- 0.29 0.017% * 0.4235% (0.47 0.02 0.02) = 0.000% HA1 GLY 16 - QG2 VAL 70 8.73 +/- 0.85 0.053% * 0.0966% (0.11 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 13.71 +/- 0.49 0.003% * 0.4882% (0.54 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 13.01 +/- 0.38 0.004% * 0.3545% (0.39 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 19.26 +/- 0.55 0.000% * 0.2961% (0.33 0.02 0.02) = 0.000% T HA SER 48 - QG2 VAL 70 18.96 +/- 0.32 0.000% * 0.1217% (0.13 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.20, 0.19, 22.28 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 4.31, residual support = 84.5: * O T HB VAL 70 - QG2 VAL 70 2.12 +/- 0.01 99.899% * 98.4222% (0.54 4.31 84.48) = 100.000% kept HB2 MET 96 - QG2 VAL 70 7.93 +/- 0.28 0.037% * 0.3488% (0.41 0.02 0.02) = 0.000% T QG GLN 17 - QG2 VAL 70 9.29 +/- 0.61 0.015% * 0.4523% (0.53 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 VAL 70 8.41 +/- 0.69 0.030% * 0.1409% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG2 VAL 70 9.05 +/- 0.35 0.017% * 0.0903% (0.11 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 16.92 +/- 0.43 0.000% * 0.4317% (0.51 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 VAL 70 15.85 +/- 0.53 0.001% * 0.1138% (0.13 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 0.19, 22.28 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 5.03, residual support = 84.5: * O T QG1 VAL 70 - QG2 VAL 70 2.07 +/- 0.04 99.215% * 98.4335% (0.54 5.03 84.48) = 99.998% kept QD1 LEU 71 - QG2 VAL 70 5.44 +/- 0.11 0.307% * 0.3616% (0.50 0.02 33.45) = 0.001% HB3 LEU 63 - QG2 VAL 70 5.76 +/- 0.88 0.304% * 0.2218% (0.30 0.02 0.02) = 0.001% QG1 VAL 18 - QG2 VAL 70 6.56 +/- 0.64 0.112% * 0.3839% (0.53 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 70 8.36 +/- 0.79 0.028% * 0.3616% (0.50 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 7.90 +/- 0.43 0.034% * 0.2376% (0.33 0.02 0.02) = 0.000% Distance limit 2.76 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 = 5.41, residual support = 137.6: * O T HB2 LEU 71 - HA LEU 71 2.71 +/- 0.31 99.394% * 98.3646% (1.00 5.41 137.55) = 99.999% kept HB VAL 41 - HA LEU 71 7.64 +/- 1.42 0.421% * 0.1240% (0.34 0.02 0.75) = 0.001% HB3 GLN 17 - HA LEU 71 9.12 +/- 0.77 0.106% * 0.2351% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 71 10.64 +/- 0.43 0.035% * 0.3626% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LEU 71 10.44 +/- 0.40 0.037% * 0.1912% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 15.60 +/- 0.82 0.003% * 0.3507% (0.97 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 71 14.87 +/- 0.76 0.004% * 0.0809% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 20.19 +/- 0.51 0.001% * 0.2910% (0.80 0.02 0.02) = 0.000% Distance limit 5.22 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 = 4.42, residual support = 137.6: * O T HB3 LEU 71 - HA LEU 71 2.82 +/- 0.15 99.992% * 98.5593% (1.00 4.42 137.55) = 100.000% kept QG2 THR 94 - HA LEU 71 14.30 +/- 0.22 0.006% * 0.3241% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - HA LEU 71 18.23 +/- 0.33 0.001% * 0.1675% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA LEU 71 23.41 +/- 1.21 0.000% * 0.4424% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 23.92 +/- 0.59 0.000% * 0.3066% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 24.42 +/- 0.40 0.000% * 0.2001% (0.45 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.991, support = 4.05, residual support = 126.1: * T QD1 LEU 71 - HA LEU 71 3.72 +/- 0.28 85.344% * 46.8472% (1.00 3.95 137.55) = 88.967% kept QG1 VAL 70 - HA LEU 71 5.53 +/- 0.39 9.436% * 52.4393% (0.92 4.80 33.45) = 11.011% kept QG1 VAL 18 - HA LEU 71 6.17 +/- 0.58 4.763% * 0.1979% (0.84 0.02 0.02) = 0.021% HB3 LEU 63 - HA LEU 71 9.71 +/- 1.22 0.382% * 0.0808% (0.34 0.02 0.02) = 0.001% QD1 LEU 123 - HA LEU 71 13.24 +/- 0.92 0.050% * 0.2369% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 71 14.53 +/- 0.60 0.026% * 0.1979% (0.84 0.02 0.02) = 0.000% Distance limit 4.02 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 = 5.1, residual support = 137.5: * T QD2 LEU 71 - HA LEU 71 2.51 +/- 0.65 94.864% * 98.4722% (1.00 5.10 137.55) = 99.990% kept QD1 LEU 67 - HA LEU 71 6.21 +/- 1.55 4.775% * 0.1730% (0.45 0.02 0.02) = 0.009% QD2 LEU 40 - HA LEU 71 7.49 +/- 0.60 0.327% * 0.1586% (0.41 0.02 0.02) = 0.001% HG3 LYS+ 74 - HA LEU 71 12.56 +/- 0.92 0.012% * 0.2650% (0.69 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 13.58 +/- 0.70 0.008% * 0.3782% (0.98 0.02 0.02) = 0.000% QG2 ILE 119 - HA LEU 71 13.99 +/- 0.63 0.007% * 0.3347% (0.87 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 13.74 +/- 0.39 0.008% * 0.2184% (0.57 0.02 0.02) = 0.000% Distance limit 5.27 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 = 5.41, residual support = 137.6: * O T HA LEU 71 - HB2 LEU 71 2.71 +/- 0.31 99.810% * 99.7796% (1.00 5.41 137.55) = 100.000% kept HA VAL 43 - HB2 LEU 71 8.65 +/- 0.81 0.161% * 0.0821% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HB2 LEU 71 11.13 +/- 0.59 0.029% * 0.1384% (0.38 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.80, 1.80, 44.15 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (1.00) kept Peak 800 (1.20, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 137.6: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 99.999% * 98.7189% (1.00 4.97 137.55) = 100.000% kept QG2 THR 94 - HB2 LEU 71 14.24 +/- 0.74 0.000% * 0.2882% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LEU 71 17.61 +/- 0.98 0.000% * 0.1490% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 24.87 +/- 1.20 0.000% * 0.3934% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 25.23 +/- 0.69 0.000% * 0.2726% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 25.08 +/- 0.78 0.000% * 0.1779% (0.45 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.86, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.88, residual support = 137.6: * O T QD1 LEU 71 - HB2 LEU 71 2.34 +/- 0.08 99.588% * 98.4133% (1.00 4.88 137.55) = 99.999% kept QG1 VAL 70 - HB2 LEU 71 6.33 +/- 0.24 0.262% * 0.3722% (0.92 0.02 33.45) = 0.001% QG1 VAL 18 - HB2 LEU 71 7.28 +/- 0.74 0.136% * 0.3368% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 71 11.29 +/- 1.13 0.009% * 0.1376% (0.34 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 71 14.50 +/- 0.89 0.002% * 0.4033% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 14.13 +/- 0.66 0.002% * 0.3368% (0.84 0.02 0.02) = 0.000% Distance limit 3.19 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 = 137.5: * O T QD2 LEU 71 - HB2 LEU 71 3.21 +/- 0.01 97.599% * 98.5647% (1.00 5.44 137.55) = 99.996% kept QD1 LEU 67 - HB2 LEU 71 7.53 +/- 1.21 1.278% * 0.1625% (0.45 0.02 0.02) = 0.002% QD2 LEU 40 - HB2 LEU 71 7.08 +/- 0.75 1.042% * 0.1490% (0.41 0.02 0.02) = 0.002% QD1 ILE 103 - HB2 LEU 71 12.64 +/- 1.04 0.030% * 0.3553% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 13.48 +/- 0.93 0.020% * 0.2490% (0.69 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 13.11 +/- 0.74 0.022% * 0.2052% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LEU 71 15.34 +/- 0.64 0.008% * 0.3144% (0.87 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 803 (4.65, 1.20, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 137.6: * O T HA LEU 71 - HB3 LEU 71 2.82 +/- 0.15 99.874% * 99.7299% (1.00 4.42 137.55) = 100.000% kept HA VAL 43 - HB3 LEU 71 9.14 +/- 0.55 0.107% * 0.1006% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HB3 LEU 71 11.93 +/- 0.22 0.018% * 0.1695% (0.38 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.80, 1.20, 44.15 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 137.6: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.456% * 98.2229% (1.00 4.97 137.55) = 99.999% kept HB VAL 41 - HB3 LEU 71 5.94 +/- 1.68 0.540% * 0.1347% (0.34 0.02 0.75) = 0.001% HB3 GLN 17 - HB3 LEU 71 11.68 +/- 0.98 0.001% * 0.2555% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 12.85 +/- 0.41 0.001% * 0.3940% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 12.03 +/- 0.34 0.001% * 0.2078% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 13.99 +/- 1.04 0.000% * 0.3811% (0.97 0.02 0.02) = 0.000% T HG12 ILE 103 - HB3 LEU 71 13.61 +/- 0.96 0.001% * 0.0879% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 21.46 +/- 0.58 0.000% * 0.3162% (0.80 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.20, 1.20, 44.15 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (1.00) kept Peak 806 (0.86, 1.20, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.64, residual support = 137.5: * O T QD1 LEU 71 - HB3 LEU 71 2.41 +/- 0.20 99.307% * 97.8848% (1.00 3.64 137.55) = 99.997% kept QG1 VAL 70 - HB3 LEU 71 5.83 +/- 0.20 0.561% * 0.4962% (0.92 0.02 33.45) = 0.003% QG1 VAL 18 - HB3 LEU 71 7.82 +/- 0.64 0.115% * 0.4490% (0.84 0.02 0.02) = 0.001% HB3 LEU 63 - HB3 LEU 71 11.30 +/- 1.20 0.011% * 0.1834% (0.34 0.02 0.02) = 0.000% QD1 LEU 123 - HB3 LEU 71 14.23 +/- 0.95 0.003% * 0.5376% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 71 13.68 +/- 0.80 0.003% * 0.4490% (0.84 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 807 (0.96, 1.20, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 137.6: * O T QD2 LEU 71 - HB3 LEU 71 2.35 +/- 0.10 99.574% * 98.2476% (1.00 4.44 137.55) = 99.999% kept QD2 LEU 40 - HB3 LEU 71 6.75 +/- 0.71 0.220% * 0.1819% (0.41 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LEU 71 7.37 +/- 1.08 0.194% * 0.1984% (0.45 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 12.64 +/- 0.84 0.005% * 0.4337% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 13.01 +/- 0.61 0.004% * 0.2505% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 14.22 +/- 0.80 0.002% * 0.3040% (0.69 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 15.21 +/- 0.64 0.001% * 0.3838% (0.87 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 808 (4.65, 0.86, 26.50 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 137.6: * T HA LEU 71 - QD1 LEU 71 3.72 +/- 0.28 98.625% * 99.6985% (1.00 3.95 137.55) = 99.998% kept HA VAL 43 - QD1 LEU 71 8.27 +/- 0.60 0.888% * 0.1122% (0.22 0.02 0.02) = 0.001% HA ALA 20 - QD1 LEU 71 9.04 +/- 0.50 0.488% * 0.1892% (0.38 0.02 0.02) = 0.001% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.80, 0.86, 26.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.88, residual support = 137.6: * O T HB2 LEU 71 - QD1 LEU 71 2.34 +/- 0.08 98.825% * 98.1894% (1.00 4.88 137.55) = 99.998% kept HB VAL 41 - QD1 LEU 71 5.95 +/- 1.39 1.124% * 0.1372% (0.34 0.02 0.75) = 0.002% HB3 GLN 17 - QD1 LEU 71 9.65 +/- 1.11 0.029% * 0.2603% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 11.99 +/- 0.71 0.006% * 0.4014% (1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 12.84 +/- 0.90 0.004% * 0.3883% (0.97 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 11.84 +/- 0.50 0.006% * 0.2117% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 71 12.43 +/- 0.72 0.005% * 0.0896% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 18.79 +/- 0.82 0.000% * 0.3222% (0.80 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 810 (1.20, 0.86, 26.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.64, residual support = 137.6: * O T HB3 LEU 71 - QD1 LEU 71 2.41 +/- 0.20 99.992% * 98.2582% (1.00 3.64 137.55) = 100.000% kept QG2 THR 94 - QD1 LEU 71 12.84 +/- 0.47 0.006% * 0.3918% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 LEU 71 15.38 +/- 0.67 0.002% * 0.2025% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 22.38 +/- 1.28 0.000% * 0.5348% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 22.75 +/- 0.87 0.000% * 0.3707% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 22.39 +/- 0.69 0.000% * 0.2419% (0.45 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 811 (0.86, 0.86, 26.50 ppm): 1 diagonal assignment: * QD1 LEU 71 - QD1 LEU 71 (1.00) kept Peak 812 (0.96, 0.86, 26.50 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.08, residual support = 137.6: * O T QD2 LEU 71 - QD1 LEU 71 2.03 +/- 0.06 99.891% * 98.0965% (1.00 4.08 137.55) = 100.000% kept QD1 LEU 67 - QD1 LEU 71 7.87 +/- 1.15 0.048% * 0.2155% (0.45 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 LEU 71 7.32 +/- 0.58 0.051% * 0.1976% (0.41 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 11.37 +/- 0.67 0.003% * 0.4711% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 11.52 +/- 0.69 0.003% * 0.3302% (0.69 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 12.05 +/- 0.51 0.002% * 0.2721% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 14.40 +/- 0.59 0.001% * 0.4169% (0.87 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 813 (4.65, 0.96, 23.45 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.1, residual support = 137.6: * T HA LEU 71 - QD2 LEU 71 2.51 +/- 0.65 97.613% * 99.7663% (1.00 5.10 137.55) = 99.998% kept HA VAL 43 - QD2 LEU 71 7.41 +/- 1.66 2.141% * 0.0870% (0.22 0.02 0.02) = 0.002% HA ALA 20 - QD2 LEU 71 8.44 +/- 0.69 0.245% * 0.1467% (0.38 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.04 A, kept. Peak 814 (1.80, 0.96, 23.45 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 137.5: * O T HB2 LEU 71 - QD2 LEU 71 3.21 +/- 0.01 84.236% * 98.3721% (1.00 5.44 137.55) = 99.975% kept HB VAL 41 - QD2 LEU 71 6.18 +/- 2.18 14.848% * 0.1234% (0.34 0.02 0.75) = 0.022% HB3 GLN 17 - QD2 LEU 71 8.21 +/- 1.53 0.697% * 0.2340% (0.65 0.02 0.02) = 0.002% QB LYS+ 65 - QD2 LEU 71 10.33 +/- 0.60 0.086% * 0.3609% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 71 10.34 +/- 0.38 0.078% * 0.1903% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 13.13 +/- 1.60 0.021% * 0.3491% (0.97 0.02 0.02) = 0.000% T HG12 ILE 103 - QD2 LEU 71 12.47 +/- 1.94 0.030% * 0.0805% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 17.54 +/- 1.33 0.003% * 0.2896% (0.80 0.02 0.02) = 0.000% Distance limit 3.53 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 = 137.6: * O T HB3 LEU 71 - QD2 LEU 71 2.35 +/- 0.10 99.991% * 98.5670% (1.00 4.44 137.55) = 100.000% kept QG2 THR 94 - QD2 LEU 71 12.23 +/- 1.45 0.006% * 0.3224% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - QD2 LEU 71 15.09 +/- 1.96 0.002% * 0.1666% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD2 LEU 71 20.78 +/- 1.22 0.000% * 0.4400% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 21.21 +/- 1.01 0.000% * 0.3050% (0.69 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD2 LEU 71 21.20 +/- 1.37 0.000% * 0.1990% (0.45 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 816 (0.86, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.08, residual support = 137.6: * O T QD1 LEU 71 - QD2 LEU 71 2.03 +/- 0.06 99.468% * 98.1085% (1.00 4.08 137.55) = 99.998% kept QG1 VAL 18 - QD2 LEU 71 5.49 +/- 0.64 0.344% * 0.4015% (0.84 0.02 0.02) = 0.001% QG1 VAL 70 - QD2 LEU 71 5.93 +/- 0.33 0.173% * 0.4438% (0.92 0.02 33.45) = 0.001% HB3 LEU 63 - QD2 LEU 71 9.65 +/- 1.29 0.012% * 0.1640% (0.34 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 12.49 +/- 0.82 0.002% * 0.4807% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 12.98 +/- 1.36 0.002% * 0.4015% (0.84 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 817 (0.96, 0.96, 23.45 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (1.00) kept Peak 818 (5.27, 5.27, 56.60 ppm): 1 diagonal assignment: * HA PHE 72 - HA PHE 72 (0.58) kept Peak 819 (2.83, 5.27, 56.60 ppm): 3 chemical-shift based assignments, quality = 0.638, support = 3.74, residual support = 84.0: * O T HB2 PHE 72 - HA PHE 72 2.90 +/- 0.20 98.335% * 99.2994% (0.64 3.74 84.03) = 99.992% kept HA ALA 64 - HA PHE 72 5.82 +/- 0.29 1.635% * 0.4619% (0.55 0.02 41.16) = 0.008% HB3 ASN 69 - HA PHE 72 11.26 +/- 0.42 0.030% * 0.2387% (0.29 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.28, 5.27, 56.60 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 4.61, residual support = 84.0: * O T HB3 PHE 72 - HA PHE 72 2.82 +/- 0.21 98.829% * 97.5274% (0.66 4.61 84.03) = 99.994% kept HB2 ASP- 44 - HA PHE 72 6.60 +/- 0.74 0.882% * 0.4618% (0.72 0.02 0.02) = 0.004% QG GLU- 15 - HA PHE 72 8.98 +/- 1.13 0.173% * 0.4839% (0.76 0.02 0.02) = 0.001% QG GLU- 14 - HA PHE 72 12.03 +/- 1.70 0.093% * 0.4507% (0.71 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 14.64 +/- 1.07 0.006% * 0.2189% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 16.11 +/- 1.04 0.003% * 0.3909% (0.61 0.02 0.02) = 0.000% HB2 GLU- 29 - HA PHE 72 13.14 +/- 0.37 0.011% * 0.0753% (0.12 0.02 0.02) = 0.000% QB MET 11 - HA PHE 72 19.11 +/- 2.60 0.002% * 0.3909% (0.61 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 821 (5.27, 2.83, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.638, support = 3.74, residual support = 84.0: * O T HA PHE 72 - HB2 PHE 72 2.90 +/- 0.20 100.000% *100.0000% (0.64 3.74 84.03) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 822 (2.83, 2.83, 40.30 ppm): 1 diagonal assignment: * HB2 PHE 72 - HB2 PHE 72 (0.70) kept Peak 823 (2.28, 2.83, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 3.59, residual support = 84.0: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.883% * 96.8483% (0.72 3.59 84.03) = 99.999% kept HB2 ASP- 44 - HB2 PHE 72 6.36 +/- 1.23 0.098% * 0.5887% (0.79 0.02 0.02) = 0.001% QG GLU- 15 - HB2 PHE 72 8.17 +/- 1.01 0.013% * 0.6168% (0.83 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 10.79 +/- 1.44 0.005% * 0.5745% (0.77 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 14.28 +/- 1.23 0.000% * 0.2790% (0.37 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 17.14 +/- 1.39 0.000% * 0.4983% (0.67 0.02 0.02) = 0.000% QB MET 11 - HB2 PHE 72 18.37 +/- 2.17 0.000% * 0.4983% (0.67 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 PHE 72 14.62 +/- 0.38 0.000% * 0.0960% (0.13 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 824 (5.27, 2.28, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 4.61, residual support = 84.0: * O T HA PHE 72 - HB3 PHE 72 2.82 +/- 0.21 100.000% *100.0000% (0.66 4.61 84.03) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.83, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 3.59, residual support = 84.0: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.472% * 99.2703% (0.72 3.59 84.03) = 99.997% kept HA ALA 64 - HB3 PHE 72 4.34 +/- 0.45 0.527% * 0.4810% (0.63 0.02 41.16) = 0.003% HB3 ASN 69 - HB3 PHE 72 11.52 +/- 0.86 0.001% * 0.2486% (0.33 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.28, 2.28, 40.30 ppm): 1 diagonal assignment: * HB3 PHE 72 - HB3 PHE 72 (0.75) kept Peak 827 (5.57, 5.57, 52.40 ppm): 1 diagonal assignment: * HA LEU 73 - HA LEU 73 (1.00) kept Peak 828 (1.70, 5.57, 52.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 168.2: * O T HB2 LEU 73 - HA LEU 73 2.46 +/- 0.32 99.982% * 97.6842% (1.00 5.00 168.15) = 100.000% kept QD LYS+ 99 - HA LEU 73 14.22 +/- 0.42 0.004% * 0.3607% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - HA LEU 73 15.44 +/- 1.60 0.002% * 0.3696% (0.95 0.02 0.02) = 0.000% QG1 ILE 56 - HA LEU 73 13.63 +/- 0.30 0.005% * 0.1206% (0.31 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 15.98 +/- 0.57 0.002% * 0.2370% (0.61 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 73 17.77 +/- 0.85 0.001% * 0.3771% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LEU 73 14.74 +/- 0.53 0.003% * 0.0870% (0.22 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 73 18.26 +/- 1.24 0.001% * 0.1606% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 21.45 +/- 0.58 0.000% * 0.2528% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 23.51 +/- 0.34 0.000% * 0.3504% (0.90 0.02 0.02) = 0.000% Distance limit 3.58 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 = 168.1: * O T HB3 LEU 73 - HA LEU 73 2.76 +/- 0.26 95.737% * 96.7713% (1.00 5.00 168.15) = 99.996% kept HB3 LYS+ 74 - HA LEU 73 4.86 +/- 0.29 3.918% * 0.0678% (0.18 0.02 45.43) = 0.003% HB VAL 42 - HA LEU 73 7.75 +/- 0.54 0.227% * 0.3837% (0.99 0.02 0.84) = 0.001% HG3 LYS+ 33 - HA LEU 73 11.34 +/- 0.70 0.023% * 0.3736% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 73 11.91 +/- 1.07 0.018% * 0.3837% (0.99 0.02 0.02) = 0.000% QB LEU 98 - HA LEU 73 11.35 +/- 0.78 0.023% * 0.1453% (0.38 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 73 11.55 +/- 0.50 0.020% * 0.1320% (0.34 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 73 12.05 +/- 1.10 0.016% * 0.0965% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 15.24 +/- 1.55 0.005% * 0.2504% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 16.46 +/- 1.32 0.003% * 0.3573% (0.92 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 73 14.09 +/- 0.58 0.006% * 0.1453% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 20.47 +/- 0.84 0.001% * 0.3862% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 22.69 +/- 0.46 0.000% * 0.3794% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 73 19.42 +/- 0.74 0.001% * 0.0678% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 73 19.74 +/- 0.86 0.001% * 0.0597% (0.15 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 830 (0.58, 5.57, 52.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 168.1: * T QD1 LEU 73 - HA LEU 73 3.84 +/- 0.20 98.137% * 98.4471% (1.00 5.00 168.15) = 99.994% kept T QD1 LEU 63 - HA LEU 73 9.07 +/- 0.51 0.640% * 0.3938% (1.00 0.02 0.02) = 0.003% QD2 LEU 80 - HA LEU 73 9.10 +/- 0.59 0.619% * 0.3153% (0.80 0.02 0.02) = 0.002% QD2 LEU 63 - HA LEU 73 10.19 +/- 0.66 0.328% * 0.2229% (0.57 0.02 0.02) = 0.001% QG1 VAL 83 - HA LEU 73 10.82 +/- 0.79 0.204% * 0.0690% (0.18 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 73 14.93 +/- 0.48 0.030% * 0.3289% (0.84 0.02 0.02) = 0.000% T QD1 LEU 104 - HA LEU 73 14.17 +/- 0.72 0.043% * 0.2229% (0.57 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.05 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 168.2: * T QD2 LEU 73 - HA LEU 73 2.41 +/- 0.68 98.816% * 99.0172% (1.00 5.90 168.15) = 99.999% kept QG1 VAL 43 - HA LEU 73 5.70 +/- 1.06 1.038% * 0.0933% (0.28 0.02 4.27) = 0.001% HG LEU 31 - HA LEU 73 9.11 +/- 0.92 0.069% * 0.3238% (0.97 0.02 1.30) = 0.000% QG1 VAL 41 - HA LEU 73 8.96 +/- 0.59 0.071% * 0.1504% (0.45 0.02 0.02) = 0.000% QD1 ILE 56 - HA LEU 73 14.57 +/- 0.27 0.005% * 0.3009% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LEU 73 19.22 +/- 0.49 0.001% * 0.1144% (0.34 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 7 structures by 0.13 A, kept. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 168.2: * O T HA LEU 73 - HB2 LEU 73 2.46 +/- 0.32 100.000% *100.0000% (1.00 5.00 168.15) = 100.000% kept Distance limit 4.20 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 = 168.2: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.890% * 96.7713% (1.00 5.00 168.15) = 100.000% kept HB3 LYS+ 74 - HB2 LEU 73 5.79 +/- 0.42 0.086% * 0.0678% (0.18 0.02 45.43) = 0.000% HB VAL 42 - HB2 LEU 73 8.27 +/- 0.80 0.011% * 0.3837% (0.99 0.02 0.84) = 0.000% T HG3 LYS+ 33 - HB2 LEU 73 10.74 +/- 0.80 0.002% * 0.3736% (0.97 0.02 0.02) = 0.000% QB LEU 98 - HB2 LEU 73 10.30 +/- 1.20 0.003% * 0.1453% (0.38 0.02 0.02) = 0.000% QB ALA 84 - HB2 LEU 73 10.46 +/- 0.89 0.003% * 0.1320% (0.34 0.02 0.02) = 0.000% HG LEU 98 - HB2 LEU 73 10.94 +/- 1.50 0.003% * 0.0965% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 LEU 73 14.06 +/- 1.05 0.000% * 0.3837% (0.99 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 16.03 +/- 2.05 0.000% * 0.2504% (0.65 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 LEU 73 15.79 +/- 1.62 0.000% * 0.3573% (0.92 0.02 0.02) = 0.000% T HB3 PRO 93 - HB2 LEU 73 14.55 +/- 0.85 0.000% * 0.1453% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 LEU 73 19.25 +/- 1.35 0.000% * 0.3862% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 23.47 +/- 1.00 0.000% * 0.3794% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 LEU 73 19.87 +/- 1.38 0.000% * 0.0597% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HB2 LEU 73 20.21 +/- 0.91 0.000% * 0.0678% (0.18 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.58, 1.70, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 168.2: * O T QD1 LEU 73 - HB2 LEU 73 2.34 +/- 0.21 99.834% * 98.4471% (1.00 5.00 168.15) = 100.000% kept QD2 LEU 80 - HB2 LEU 73 7.82 +/- 0.67 0.084% * 0.3153% (0.80 0.02 0.02) = 0.000% T QD1 LEU 63 - HB2 LEU 73 9.84 +/- 0.77 0.027% * 0.3938% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 11.01 +/- 0.86 0.013% * 0.2230% (0.57 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 73 9.11 +/- 0.98 0.037% * 0.0690% (0.18 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 13.91 +/- 0.94 0.003% * 0.2230% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 15.75 +/- 0.78 0.001% * 0.3289% (0.84 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 836 (0.78, 1.70, 46.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 168.1: * O T QD2 LEU 73 - HB2 LEU 73 2.96 +/- 0.27 81.197% * 99.0172% (1.00 5.90 168.15) = 99.976% kept QG1 VAL 43 - HB2 LEU 73 4.67 +/- 1.43 17.821% * 0.0933% (0.28 0.02 4.27) = 0.021% HG LEU 31 - HB2 LEU 73 7.19 +/- 0.97 0.787% * 0.3238% (0.97 0.02 1.30) = 0.003% QG1 VAL 41 - HB2 LEU 73 8.16 +/- 0.79 0.189% * 0.1504% (0.45 0.02 0.02) = 0.000% T QD1 ILE 56 - HB2 LEU 73 15.17 +/- 0.71 0.005% * 0.3009% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB2 LEU 73 19.38 +/- 1.16 0.001% * 0.1144% (0.34 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 837 (5.57, 1.38, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 168.2: * O T HA LEU 73 - HB3 LEU 73 2.76 +/- 0.26 100.000% *100.0000% (1.00 5.00 168.15) = 100.000% kept Distance limit 3.83 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 = 168.2: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.998% * 97.6842% (1.00 5.00 168.15) = 100.000% kept QD LYS+ 106 - HB3 LEU 73 14.11 +/- 2.00 0.001% * 0.3696% (0.95 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 73 13.95 +/- 0.63 0.000% * 0.3607% (0.92 0.02 0.02) = 0.000% QG1 ILE 56 - HB3 LEU 73 13.83 +/- 0.34 0.000% * 0.1206% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 73 17.04 +/- 0.76 0.000% * 0.3771% (0.97 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 15.88 +/- 0.56 0.000% * 0.2370% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 LEU 73 14.10 +/- 0.80 0.000% * 0.0870% (0.22 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 73 16.72 +/- 1.52 0.000% * 0.1606% (0.41 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 23.09 +/- 0.53 0.000% * 0.3504% (0.90 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 22.22 +/- 0.66 0.000% * 0.2528% (0.65 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.38, 1.38, 46.21 ppm): 1 diagonal assignment: * HB3 LEU 73 - HB3 LEU 73 (1.00) kept Peak 840 (0.58, 1.38, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 168.2: * O T QD1 LEU 73 - HB3 LEU 73 2.35 +/- 0.20 99.772% * 98.4371% (1.00 4.97 168.15) = 99.999% kept T QD2 LEU 80 - HB3 LEU 73 7.48 +/- 0.59 0.124% * 0.3174% (0.80 0.02 0.02) = 0.000% T QD1 LEU 63 - HB3 LEU 73 9.53 +/- 0.49 0.029% * 0.3963% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 73 8.69 +/- 0.73 0.057% * 0.0694% (0.18 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 10.78 +/- 0.60 0.014% * 0.2244% (0.57 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 13.71 +/- 0.94 0.003% * 0.2244% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 15.39 +/- 0.62 0.002% * 0.3310% (0.84 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 841 (0.78, 1.38, 46.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 168.1: * O T QD2 LEU 73 - HB3 LEU 73 2.81 +/- 0.30 71.842% * 99.0172% (1.00 5.90 168.15) = 99.962% kept T QG1 VAL 43 - HB3 LEU 73 4.14 +/- 1.36 27.635% * 0.0933% (0.28 0.02 4.27) = 0.036% HG LEU 31 - HB3 LEU 73 6.97 +/- 0.81 0.377% * 0.3238% (0.97 0.02 1.30) = 0.002% QG1 VAL 41 - HB3 LEU 73 8.07 +/- 0.71 0.141% * 0.1504% (0.45 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 73 14.71 +/- 0.30 0.003% * 0.3009% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 73 18.99 +/- 0.68 0.001% * 0.1144% (0.34 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 842 (5.57, 0.58, 26.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 168.1: * T HA LEU 73 - QD1 LEU 73 3.84 +/- 0.20 99.308% * 99.5046% (1.00 5.00 168.15) = 99.997% kept T HA LEU 73 - QD1 LEU 63 9.07 +/- 0.51 0.648% * 0.3980% (1.00 0.02 0.02) = 0.003% T HA LEU 73 - QD1 LEU 104 14.17 +/- 0.72 0.043% * 0.0974% (0.24 0.02 0.02) = 0.000% Distance limit 4.97 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 = 0.901, support = 4.58, residual support = 149.1: * O T HB2 LEU 73 - QD1 LEU 73 2.34 +/- 0.21 23.988% * 88.0653% (1.00 5.00 168.15) = 87.267% kept QD LYS+ 99 - QD1 LEU 104 2.16 +/- 0.51 44.650% * 6.8890% (0.23 1.73 18.39) = 12.706% kept T HB3 LYS+ 99 - QD1 LEU 104 2.23 +/- 0.32 31.077% * 0.0192% (0.05 0.02 18.39) = 0.025% QG1 ILE 56 - QD1 LEU 63 5.34 +/- 0.43 0.176% * 0.1087% (0.31 0.02 0.02) = 0.001% QD LYS+ 106 - QD1 LEU 63 8.94 +/- 0.68 0.008% * 0.3332% (0.95 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 63 9.39 +/- 0.40 0.007% * 0.3252% (0.92 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 63 9.84 +/- 0.77 0.006% * 0.3523% (1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 104 7.07 +/- 0.76 0.039% * 0.0354% (0.10 0.02 0.29) = 0.000% HB2 LEU 123 - QD1 LEU 63 9.76 +/- 0.61 0.006% * 0.2279% (0.65 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.53 +/- 0.61 0.014% * 0.0816% (0.23 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 9.69 +/- 0.46 0.005% * 0.2137% (0.61 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 73 10.92 +/- 0.41 0.003% * 0.3252% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 73 12.00 +/- 1.56 0.002% * 0.3332% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 11.37 +/- 0.35 0.002% * 0.3400% (0.97 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 12.21 +/- 0.57 0.001% * 0.3159% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 63 9.87 +/- 0.45 0.005% * 0.0784% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 73 10.94 +/- 0.56 0.003% * 0.0784% (0.22 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 73 13.03 +/- 1.14 0.001% * 0.1448% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 10.99 +/- 0.67 0.003% * 0.0558% (0.16 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 63 13.57 +/- 0.92 0.001% * 0.1448% (0.41 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 73 13.12 +/- 0.52 0.001% * 0.1087% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 15.91 +/- 0.82 0.000% * 0.3400% (0.97 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 15.24 +/- 0.75 0.000% * 0.2137% (0.61 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 13.91 +/- 0.94 0.001% * 0.0862% (0.24 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 19.17 +/- 0.59 0.000% * 0.2279% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 20.71 +/- 0.62 0.000% * 0.3159% (0.90 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 104 13.61 +/- 0.58 0.001% * 0.0266% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 18.00 +/- 0.51 0.000% * 0.0773% (0.22 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 18.78 +/- 0.74 0.000% * 0.0832% (0.24 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 18.75 +/- 0.59 0.000% * 0.0523% (0.15 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.38, 0.58, 26.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 168.1: * O T HB3 LEU 73 - QD1 LEU 73 2.35 +/- 0.20 94.572% * 92.5585% (1.00 4.97 168.15) = 99.986% kept HB VAL 42 - QD1 LEU 63 4.52 +/- 0.55 2.508% * 0.3694% (0.99 0.02 0.02) = 0.011% HG3 LYS+ 33 - QD1 LEU 73 7.23 +/- 0.72 0.156% * 0.3596% (0.97 0.02 0.02) = 0.001% HB VAL 42 - QD1 LEU 73 7.22 +/- 0.31 0.125% * 0.3694% (0.99 0.02 0.84) = 0.001% QB LEU 98 - QD1 LEU 104 5.72 +/- 0.54 0.737% * 0.0342% (0.09 0.02 6.20) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 8.37 +/- 0.43 0.054% * 0.3694% (0.99 0.02 1.32) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 7.13 +/- 0.82 0.191% * 0.0910% (0.24 0.02 0.29) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 8.80 +/- 0.68 0.047% * 0.3440% (0.92 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 73 7.39 +/- 0.62 0.115% * 0.1399% (0.38 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 7.64 +/- 0.41 0.097% * 0.1399% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 73 6.66 +/- 0.23 0.207% * 0.0653% (0.18 0.02 45.43) = 0.000% T HB3 LEU 73 - QD1 LEU 63 9.53 +/- 0.49 0.027% * 0.3727% (1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 73 8.08 +/- 1.20 0.079% * 0.0929% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.93 +/- 0.59 0.080% * 0.0842% (0.23 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 104 7.15 +/- 1.35 0.460% * 0.0141% (0.04 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 104 8.33 +/- 0.67 0.061% * 0.0904% (0.24 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.88 +/- 0.73 0.227% * 0.0227% (0.06 0.02 6.20) = 0.000% QB ALA 84 - QD1 LEU 73 8.94 +/- 0.47 0.034% * 0.1271% (0.34 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 63 9.18 +/- 0.36 0.030% * 0.1399% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 63 11.08 +/- 0.50 0.010% * 0.3653% (0.98 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.18 +/- 0.79 0.032% * 0.0929% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 63 8.69 +/- 0.63 0.044% * 0.0575% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.89 +/- 1.26 0.005% * 0.3440% (0.92 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 73 13.31 +/- 1.75 0.006% * 0.2411% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 13.21 +/- 0.75 0.004% * 0.3694% (0.99 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 11.36 +/- 0.20 0.008% * 0.1271% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 63 10.40 +/- 0.47 0.015% * 0.0653% (0.18 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 10.81 +/- 0.43 0.012% * 0.0653% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 14.64 +/- 0.80 0.002% * 0.3718% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 14.81 +/- 0.72 0.002% * 0.3596% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 15.18 +/- 0.63 0.002% * 0.3718% (1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 9.26 +/- 0.85 0.033% * 0.0160% (0.04 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 13.49 +/- 0.78 0.003% * 0.1399% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 12.76 +/- 0.86 0.005% * 0.0880% (0.24 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 13.71 +/- 0.94 0.003% * 0.0912% (0.24 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 17.93 +/- 1.38 0.001% * 0.2411% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 16.02 +/- 0.69 0.001% * 0.0904% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 20.82 +/- 0.59 0.000% * 0.3653% (0.98 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 16.96 +/- 0.76 0.001% * 0.0653% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 73 16.62 +/- 0.86 0.001% * 0.0575% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 15.03 +/- 0.72 0.002% * 0.0311% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 18.78 +/- 0.33 0.000% * 0.0894% (0.24 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.44 +/- 0.60 0.001% * 0.0342% (0.09 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 19.55 +/- 2.04 0.000% * 0.0590% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 104 17.37 +/- 0.77 0.001% * 0.0160% (0.04 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 845 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: * QD1 LEU 73 - QD1 LEU 73 (1.00) kept QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 846 (0.78, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 168.1: * O T QD2 LEU 73 - QD1 LEU 73 1.98 +/- 0.05 90.430% * 97.4187% (1.00 5.90 168.15) = 99.979% kept HG LEU 31 - QD1 LEU 73 3.86 +/- 0.74 4.312% * 0.3185% (0.97 0.02 1.30) = 0.016% QG1 VAL 43 - QD1 LEU 73 3.59 +/- 0.60 4.495% * 0.0918% (0.28 0.02 4.27) = 0.005% T QG1 VAL 41 - QD1 LEU 73 5.45 +/- 0.46 0.241% * 0.1480% (0.45 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 63 6.46 +/- 0.39 0.081% * 0.2960% (0.90 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 63 7.51 +/- 0.88 0.048% * 0.3301% (1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 104 5.80 +/- 0.50 0.178% * 0.0362% (0.11 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 6.58 +/- 0.24 0.070% * 0.0918% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 104 6.45 +/- 0.54 0.085% * 0.0276% (0.08 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.70 +/- 0.42 0.013% * 0.1480% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 63 8.34 +/- 0.42 0.017% * 0.1126% (0.34 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 12.72 +/- 1.10 0.002% * 0.3185% (0.97 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 10.33 +/- 0.82 0.006% * 0.0808% (0.24 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.52 +/- 0.64 0.018% * 0.0225% (0.07 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 13.76 +/- 0.47 0.001% * 0.2960% (0.90 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 12.32 +/- 0.93 0.002% * 0.0780% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 13.81 +/- 0.49 0.001% * 0.0725% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 73 16.17 +/- 0.56 0.000% * 0.1126% (0.34 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 847 (5.57, 0.78, 24.39 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 168.2: * T HA LEU 73 - QD2 LEU 73 2.41 +/- 0.68 99.999% * 99.8846% (1.00 5.90 168.15) = 100.000% kept T HA LEU 73 - HG3 LYS+ 121 19.22 +/- 0.49 0.001% * 0.1154% (0.34 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.07 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 168.2: * O T HB2 LEU 73 - QD2 LEU 73 2.96 +/- 0.27 98.943% * 97.2684% (1.00 5.90 168.15) = 99.999% kept QD LYS+ 106 - QD2 LEU 73 11.97 +/- 1.94 0.077% * 0.3117% (0.95 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 73 10.20 +/- 0.44 0.073% * 0.3042% (0.92 0.02 0.02) = 0.000% T HB2 LEU 123 - HG3 LYS+ 121 8.20 +/- 0.37 0.260% * 0.0727% (0.22 0.02 2.42) = 0.000% QD LYS+ 99 - HG3 LYS+ 121 8.91 +/- 0.75 0.173% * 0.1037% (0.31 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 121 9.10 +/- 0.78 0.168% * 0.1063% (0.32 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD2 LEU 73 10.40 +/- 0.67 0.072% * 0.0734% (0.22 0.02 0.02) = 0.000% T QG1 ILE 56 - QD2 LEU 73 11.90 +/- 1.07 0.038% * 0.1017% (0.31 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.36 +/- 1.36 0.012% * 0.1999% (0.61 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 15.48 +/- 1.45 0.008% * 0.3180% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 121 9.80 +/- 0.61 0.093% * 0.0250% (0.08 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.56 +/- 1.05 0.015% * 0.1355% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 12.52 +/- 1.35 0.029% * 0.0462% (0.14 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 121 12.30 +/- 0.63 0.023% * 0.0347% (0.11 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 17.30 +/- 0.66 0.003% * 0.2132% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG3 LYS+ 121 15.26 +/- 1.00 0.006% * 0.1008% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 19.78 +/- 1.40 0.002% * 0.2956% (0.90 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 121 19.38 +/- 1.16 0.002% * 0.1124% (0.34 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 121 18.94 +/- 1.03 0.002% * 0.1085% (0.33 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 18.80 +/- 0.59 0.002% * 0.0682% (0.21 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 849 (1.38, 0.78, 24.39 ppm): 30 chemical-shift based assignments, quality = 0.918, support = 5.91, residual support = 181.1: * O T HB3 LEU 73 - QD2 LEU 73 2.81 +/- 0.30 35.378% * 91.5611% (1.00 5.90 168.15) = 91.315% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 2.50 +/- 0.26 63.072% * 4.8795% (0.05 5.98 317.03) = 8.676% kept HB VAL 42 - QD2 LEU 73 5.42 +/- 0.64 0.755% * 0.3075% (0.99 0.02 0.84) = 0.007% HG3 LYS+ 33 - QD2 LEU 73 7.61 +/- 1.07 0.130% * 0.2994% (0.97 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD2 LEU 73 6.06 +/- 0.23 0.331% * 0.0543% (0.18 0.02 45.43) = 0.001% QB LEU 98 - QD2 LEU 73 7.75 +/- 0.69 0.079% * 0.1164% (0.38 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 73 8.33 +/- 1.72 0.099% * 0.0774% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 121 8.31 +/- 0.66 0.057% * 0.0977% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 10.88 +/- 0.73 0.010% * 0.3075% (0.99 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 73 9.84 +/- 0.96 0.020% * 0.1058% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 12.62 +/- 1.77 0.005% * 0.2864% (0.92 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 73 12.76 +/- 1.73 0.005% * 0.2007% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HG3 LYS+ 121 11.74 +/- 0.59 0.006% * 0.1048% (0.34 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 73 12.55 +/- 1.44 0.005% * 0.1164% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 121 9.57 +/- 0.88 0.023% * 0.0185% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 15.12 +/- 0.96 0.001% * 0.3095% (1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 121 11.22 +/- 0.49 0.008% * 0.0397% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 121 13.76 +/- 1.24 0.003% * 0.1056% (0.34 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 121 12.02 +/- 0.79 0.006% * 0.0264% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG3 LYS+ 121 15.95 +/- 0.59 0.001% * 0.1037% (0.33 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 19.43 +/- 1.17 0.000% * 0.3041% (0.98 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 73 15.43 +/- 0.72 0.001% * 0.0543% (0.18 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD2 LEU 73 15.47 +/- 1.13 0.001% * 0.0479% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 121 18.34 +/- 0.48 0.000% * 0.1048% (0.34 0.02 0.02) = 0.000% T HB3 LEU 73 - HG3 LYS+ 121 18.99 +/- 0.68 0.000% * 0.1058% (0.34 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 121 16.33 +/- 0.57 0.001% * 0.0397% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 121 21.47 +/- 1.07 0.000% * 0.1021% (0.33 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 121 18.25 +/- 0.59 0.000% * 0.0361% (0.12 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 121 26.91 +/- 2.04 0.000% * 0.0684% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG3 LYS+ 121 21.81 +/- 0.49 0.000% * 0.0185% (0.06 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 850 (0.58, 0.78, 24.39 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 168.2: * O T QD1 LEU 73 - QD2 LEU 73 1.98 +/- 0.05 99.698% * 98.1285% (1.00 5.90 168.15) = 100.000% kept T QD1 LEU 63 - QD2 LEU 73 7.51 +/- 0.88 0.053% * 0.3325% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 73 7.99 +/- 0.66 0.028% * 0.2662% (0.80 0.02 0.02) = 0.000% T QD1 LEU 104 - HG3 LYS+ 121 6.45 +/- 0.54 0.095% * 0.0642% (0.19 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 8.20 +/- 0.98 0.029% * 0.1882% (0.57 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 LYS+ 121 7.39 +/- 0.66 0.043% * 0.0642% (0.19 0.02 0.02) = 0.000% T QD1 LEU 63 - HG3 LYS+ 121 8.34 +/- 0.42 0.019% * 0.1134% (0.34 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 10.33 +/- 0.82 0.006% * 0.1882% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HG3 LYS+ 121 9.18 +/- 0.37 0.010% * 0.0947% (0.28 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 73 8.67 +/- 0.54 0.016% * 0.0582% (0.18 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 12.68 +/- 0.88 0.002% * 0.2777% (0.84 0.02 0.02) = 0.000% T QD1 LEU 73 - HG3 LYS+ 121 16.17 +/- 0.56 0.000% * 0.1134% (0.34 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 LYS+ 121 21.10 +/- 0.65 0.000% * 0.0908% (0.27 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 121 19.79 +/- 0.71 0.000% * 0.0199% (0.06 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 851 (0.78, 0.78, 24.39 ppm): 2 diagonal assignments: * QD2 LEU 73 - QD2 LEU 73 (1.00) kept HG3 LYS+ 121 - HG3 LYS+ 121 (0.12) kept Peak 852 (4.94, 4.94, 55.14 ppm): 1 diagonal assignment: * HA LYS+ 74 - HA LYS+ 74 (0.64) kept Peak 853 (1.48, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 170.5: * O T HB2 LYS+ 74 - HA LYS+ 74 2.59 +/- 0.12 99.843% * 98.3581% (0.64 6.31 170.52) = 100.000% kept QG2 THR 26 - HA LYS+ 74 8.00 +/- 0.34 0.126% * 0.2047% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 12.34 +/- 1.09 0.011% * 0.1744% (0.36 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 14.56 +/- 0.94 0.003% * 0.3489% (0.72 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 16.02 +/- 1.17 0.002% * 0.2673% (0.55 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 74 13.83 +/- 0.88 0.005% * 0.0970% (0.20 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 74 14.26 +/- 1.28 0.005% * 0.0681% (0.14 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 74 14.41 +/- 0.77 0.004% * 0.0681% (0.14 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 18.06 +/- 0.30 0.001% * 0.2673% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 74 19.23 +/- 0.64 0.001% * 0.1460% (0.30 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.01 A, kept. Peak 854 (1.24, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 170.5: * O T HG2 LYS+ 74 - HA LYS+ 74 2.45 +/- 0.23 99.829% * 98.2807% (0.80 6.28 170.52) = 100.000% kept HG13 ILE 19 - HA LYS+ 74 8.93 +/- 0.17 0.048% * 0.2889% (0.74 0.02 8.15) = 0.000% HG LEU 71 - HA LYS+ 74 9.88 +/- 0.39 0.028% * 0.3122% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 74 8.40 +/- 0.34 0.073% * 0.0619% (0.16 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 11.79 +/- 0.49 0.010% * 0.1403% (0.36 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 12.88 +/- 0.43 0.005% * 0.1898% (0.49 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 13.19 +/- 0.44 0.005% * 0.1898% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 18.61 +/- 0.83 0.001% * 0.3122% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HA LYS+ 74 18.44 +/- 0.38 0.001% * 0.1174% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA LYS+ 74 21.63 +/- 0.50 0.000% * 0.1067% (0.27 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 855 (0.98, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.747, support = 0.0198, residual support = 156.8: * O T HG3 LYS+ 74 - HA LYS+ 74 3.59 +/- 0.19 75.668% * 17.4302% (0.80 0.02 170.52) = 90.557% kept HB VAL 75 - HA LYS+ 74 4.46 +/- 0.38 23.464% * 5.3798% (0.25 0.02 27.57) = 8.667% kept QD2 LEU 71 - HA LYS+ 74 8.72 +/- 1.12 0.534% * 11.9729% (0.55 0.02 0.02) = 0.439% QD1 LEU 67 - HA LYS+ 74 10.28 +/- 0.83 0.162% * 16.0901% (0.74 0.02 0.02) = 0.179% QD2 LEU 40 - HA LYS+ 74 11.37 +/- 0.58 0.081% * 15.6319% (0.72 0.02 0.02) = 0.087% QG2 ILE 103 - HA LYS+ 74 13.47 +/- 0.48 0.029% * 17.0851% (0.78 0.02 0.02) = 0.033% QD1 ILE 103 - HA LYS+ 74 12.65 +/- 0.71 0.044% * 9.8682% (0.45 0.02 0.02) = 0.030% QG2 ILE 119 - HA LYS+ 74 14.42 +/- 0.56 0.019% * 6.5418% (0.30 0.02 0.02) = 0.008% Distance limit 3.08 A violated in 17 structures by 0.36 A, eliminated. Peak unassigned. Peak 856 (1.64, 4.94, 55.14 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.91, residual support = 170.5: * T HD2 LYS+ 74 - HA LYS+ 74 2.80 +/- 0.58 99.790% * 98.3904% (0.80 5.91 170.52) = 99.999% kept QB ALA 57 - HA LYS+ 74 9.76 +/- 0.48 0.109% * 0.2887% (0.69 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 74 10.98 +/- 0.61 0.051% * 0.1620% (0.39 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 12.67 +/- 0.82 0.029% * 0.1885% (0.45 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 13.77 +/- 0.75 0.013% * 0.1885% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 17.87 +/- 0.44 0.003% * 0.2019% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 20.77 +/- 0.38 0.001% * 0.2780% (0.67 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 22.08 +/- 0.79 0.001% * 0.1885% (0.45 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 74 20.22 +/- 0.45 0.001% * 0.1135% (0.27 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 2 structures by 0.13 A, kept. Peak 857 (2.80, 4.94, 55.14 ppm): 5 chemical-shift based assignments, quality = 0.795, support = 0.0199, residual support = 169.3: * T QE LYS+ 74 - HA LYS+ 74 3.14 +/- 0.47 98.150% * 29.0194% (0.80 0.02 170.52) = 99.284% kept HB2 PHE 72 - HA LYS+ 74 6.66 +/- 0.69 1.610% * 8.9568% (0.25 0.02 0.02) = 0.503% QB CYS 50 - HA LYS+ 74 9.31 +/- 0.40 0.192% * 28.9550% (0.80 0.02 0.02) = 0.193% HB3 ASP- 78 - HA LYS+ 74 11.73 +/- 0.52 0.045% * 10.8913% (0.30 0.02 0.02) = 0.017% HB3 ASN 69 - HA LYS+ 74 17.70 +/- 0.33 0.004% * 22.1775% (0.61 0.02 0.02) = 0.003% Distance limit 2.84 A violated in 15 structures by 0.41 A, eliminated. Peak unassigned. Peak 858 (4.94, 1.48, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 170.5: * O T HA LYS+ 74 - HB2 LYS+ 74 2.59 +/- 0.12 99.991% * 99.6731% (0.64 6.31 170.52) = 100.000% kept HA THR 94 - HB2 LYS+ 74 13.26 +/- 0.54 0.006% * 0.2391% (0.49 0.02 0.02) = 0.000% HA MET 92 - HB2 LYS+ 74 14.77 +/- 0.84 0.003% * 0.0878% (0.18 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.48, 1.48, 36.69 ppm): 1 diagonal assignment: * HB2 LYS+ 74 - HB2 LYS+ 74 (0.64) kept Peak 860 (1.24, 1.48, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 170.5: * O T HG2 LYS+ 74 - HB2 LYS+ 74 2.96 +/- 0.13 99.413% * 98.1566% (0.80 5.85 170.52) = 99.998% kept HG13 ILE 19 - HB2 LYS+ 74 7.64 +/- 0.52 0.376% * 0.3097% (0.74 0.02 8.15) = 0.001% HG LEU 71 - HB2 LYS+ 74 9.78 +/- 0.51 0.081% * 0.3348% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 74 9.49 +/- 0.45 0.099% * 0.0664% (0.16 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 13.20 +/- 0.55 0.013% * 0.2035% (0.49 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 14.82 +/- 0.63 0.007% * 0.2035% (0.49 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 14.25 +/- 0.55 0.008% * 0.1504% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 19.98 +/- 1.08 0.001% * 0.3348% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB2 LYS+ 74 20.33 +/- 0.57 0.001% * 0.1259% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 LYS+ 74 22.49 +/- 0.69 0.001% * 0.1144% (0.27 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.01 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 170.5: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.67 +/- 0.15 99.386% * 98.2356% (0.80 5.27 170.52) = 99.999% kept HB VAL 75 - HB2 LYS+ 74 6.69 +/- 0.36 0.455% * 0.1150% (0.25 0.02 27.57) = 0.001% QD2 LEU 71 - HB2 LYS+ 74 8.67 +/- 0.82 0.101% * 0.2559% (0.55 0.02 0.02) = 0.000% T QD1 LEU 67 - HB2 LYS+ 74 10.80 +/- 1.30 0.038% * 0.3438% (0.74 0.02 0.02) = 0.000% T QD2 LEU 40 - HB2 LYS+ 74 12.62 +/- 0.80 0.010% * 0.3340% (0.72 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 15.40 +/- 0.58 0.003% * 0.3651% (0.78 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 14.63 +/- 0.71 0.004% * 0.2109% (0.45 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 74 15.19 +/- 0.75 0.003% * 0.1398% (0.30 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 862 (1.64, 1.48, 36.69 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 6.31, residual support = 170.5: * O T HD2 LYS+ 74 - HB2 LYS+ 74 2.89 +/- 0.30 99.856% * 98.4915% (0.80 6.31 170.52) = 100.000% kept QB ALA 57 - HB2 LYS+ 74 9.79 +/- 0.50 0.079% * 0.2706% (0.69 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 74 11.76 +/- 0.82 0.030% * 0.1766% (0.45 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 12.68 +/- 0.75 0.019% * 0.1519% (0.39 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 13.58 +/- 0.96 0.014% * 0.1766% (0.45 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 19.50 +/- 0.59 0.001% * 0.1892% (0.49 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LYS+ 74 22.75 +/- 0.56 0.000% * 0.2606% (0.67 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 74 21.04 +/- 0.73 0.001% * 0.1064% (0.27 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 22.96 +/- 0.84 0.000% * 0.1766% (0.45 0.02 0.02) = 0.000% Distance limit 3.81 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 = 170.5: * T QE LYS+ 74 - HB2 LYS+ 74 2.18 +/- 0.66 99.214% * 98.9526% (0.80 4.62 170.52) = 99.999% kept HB2 PHE 72 - HB2 LYS+ 74 6.72 +/- 0.73 0.738% * 0.1322% (0.25 0.02 0.02) = 0.001% QB CYS 50 - HB2 LYS+ 74 9.43 +/- 0.63 0.036% * 0.4273% (0.80 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 74 12.32 +/- 0.76 0.010% * 0.1607% (0.30 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 17.69 +/- 0.59 0.001% * 0.3273% (0.61 0.02 0.02) = 0.000% Distance limit 4.64 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 = 170.5: * O T HA LYS+ 74 - HG2 LYS+ 74 2.45 +/- 0.23 99.850% * 99.6026% (0.80 6.28 170.52) = 100.000% kept HA THR 94 - HG2 LYS+ 74 11.49 +/- 0.45 0.010% * 0.2402% (0.61 0.02 0.02) = 0.000% HA THR 94 - HG3 LYS+ 111 8.03 +/- 0.48 0.096% * 0.0257% (0.06 0.02 0.02) = 0.000% HA MET 92 - HG2 LYS+ 74 12.31 +/- 0.99 0.009% * 0.0882% (0.22 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 111 9.61 +/- 0.87 0.034% * 0.0094% (0.02 0.02 0.02) = 0.000% T HA LYS+ 74 - HG3 LYS+ 111 18.44 +/- 0.38 0.001% * 0.0339% (0.09 0.02 0.02) = 0.000% Distance limit 4.25 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 = 170.5: * O T HB2 LYS+ 74 - HG2 LYS+ 74 2.96 +/- 0.13 99.048% * 98.0100% (0.80 5.85 170.52) = 99.999% kept QG2 THR 26 - HG2 LYS+ 74 8.71 +/- 0.39 0.167% * 0.2201% (0.53 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 111 8.24 +/- 0.96 0.352% * 0.0307% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 12.76 +/- 1.71 0.022% * 0.1876% (0.45 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 111 7.75 +/- 0.55 0.357% * 0.0078% (0.02 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 16.66 +/- 1.02 0.003% * 0.3752% (0.90 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 16.39 +/- 1.29 0.004% * 0.2874% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HG2 LYS+ 74 15.37 +/- 1.40 0.006% * 0.1043% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HG2 LYS+ 74 14.87 +/- 0.88 0.007% * 0.0733% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 111 13.23 +/- 0.70 0.014% * 0.0307% (0.07 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 18.96 +/- 0.72 0.001% * 0.2874% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HG2 LYS+ 74 16.35 +/- 1.70 0.005% * 0.0733% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 111 14.84 +/- 1.87 0.008% * 0.0168% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG2 LYS+ 74 20.67 +/- 0.90 0.001% * 0.1570% (0.38 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG3 LYS+ 111 20.33 +/- 0.57 0.001% * 0.0358% (0.09 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 111 22.53 +/- 0.46 0.001% * 0.0401% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 111 21.16 +/- 0.40 0.001% * 0.0200% (0.05 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 111 22.46 +/- 0.45 0.001% * 0.0235% (0.06 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 111 21.46 +/- 1.73 0.001% * 0.0111% (0.03 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 111 21.12 +/- 0.72 0.001% * 0.0078% (0.02 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.11 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 = 170.5: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.812% * 97.6970% (1.00 4.54 170.52) = 100.000% kept HB VAL 75 - HG2 LYS+ 74 5.24 +/- 0.69 0.179% * 0.1329% (0.31 0.02 27.57) = 0.000% QD2 LEU 71 - HG2 LYS+ 74 10.33 +/- 1.11 0.003% * 0.2957% (0.69 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 11.62 +/- 1.21 0.002% * 0.3973% (0.92 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 13.13 +/- 0.69 0.001% * 0.3860% (0.90 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 14.89 +/- 0.48 0.000% * 0.4219% (0.98 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 14.06 +/- 0.74 0.000% * 0.2437% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 LYS+ 74 15.12 +/- 0.86 0.000% * 0.1615% (0.38 0.02 0.02) = 0.000% QG2 ILE 103 - HG3 LYS+ 111 13.12 +/- 0.37 0.001% * 0.0451% (0.10 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 LYS+ 111 12.52 +/- 0.61 0.001% * 0.0173% (0.04 0.02 0.02) = 0.000% QD1 ILE 103 - HG3 LYS+ 111 14.17 +/- 1.04 0.000% * 0.0260% (0.06 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 LYS+ 111 16.63 +/- 1.69 0.000% * 0.0425% (0.10 0.02 0.02) = 0.000% QD2 LEU 40 - HG3 LYS+ 111 16.80 +/- 0.38 0.000% * 0.0413% (0.10 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG3 LYS+ 111 19.70 +/- 0.53 0.000% * 0.0460% (0.11 0.02 0.02) = 0.000% HB VAL 75 - HG3 LYS+ 111 17.08 +/- 0.78 0.000% * 0.0142% (0.03 0.02 0.02) = 0.000% T QD2 LEU 71 - HG3 LYS+ 111 21.20 +/- 1.37 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% Distance limit 2.66 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 = 0.967, support = 5.54, residual support = 175.7: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.54 +/- 0.25 69.542% * 90.3908% (1.00 5.54 170.52) = 96.340% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 2.92 +/- 0.03 30.392% * 7.8578% (0.09 5.40 312.87) = 3.660% kept QB ALA 57 - HG2 LYS+ 74 8.96 +/- 0.66 0.041% * 0.2829% (0.87 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.65 +/- 0.75 0.008% * 0.1587% (0.49 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.96 +/- 1.38 0.006% * 0.1846% (0.57 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 15.41 +/- 0.83 0.001% * 0.1846% (0.57 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 12.02 +/- 0.25 0.006% * 0.0302% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 19.28 +/- 0.81 0.000% * 0.1978% (0.61 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.93 +/- 0.53 0.000% * 0.2724% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.68 +/- 0.77 0.002% * 0.0211% (0.06 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 23.31 +/- 1.30 0.000% * 0.1846% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 17.93 +/- 1.10 0.001% * 0.0349% (0.11 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 22.16 +/- 0.67 0.000% * 0.1112% (0.34 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 20.26 +/- 0.95 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.74 +/- 0.49 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.18 +/- 0.78 0.000% * 0.0170% (0.05 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.50 +/- 0.74 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.24 +/- 0.71 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 869 (2.80, 1.24, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 170.5: * O T QE LYS+ 74 - HG2 LYS+ 74 3.14 +/- 0.42 98.740% * 98.7753% (1.00 4.54 170.52) = 99.996% kept QB CYS 50 - HG2 LYS+ 74 7.72 +/- 0.61 0.654% * 0.4342% (1.00 0.02 0.02) = 0.003% HB2 PHE 72 - HG2 LYS+ 74 8.32 +/- 1.18 0.458% * 0.1343% (0.31 0.02 0.02) = 0.001% HB3 ASP- 78 - HG2 LYS+ 74 10.20 +/- 1.01 0.122% * 0.1633% (0.38 0.02 0.02) = 0.000% QB CYS 50 - HG3 LYS+ 111 13.94 +/- 0.43 0.016% * 0.0464% (0.11 0.02 0.02) = 0.000% HB3 ASN 69 - HG2 LYS+ 74 19.50 +/- 1.07 0.002% * 0.3326% (0.76 0.02 0.02) = 0.000% T QE LYS+ 74 - HG3 LYS+ 111 17.24 +/- 0.83 0.004% * 0.0465% (0.11 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 111 19.77 +/- 0.72 0.002% * 0.0175% (0.04 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 111 20.73 +/- 0.89 0.002% * 0.0144% (0.03 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 111 27.93 +/- 0.90 0.000% * 0.0355% (0.08 0.02 0.02) = 0.000% Distance limit 4.62 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 = 170.5: * O T HA LYS+ 74 - HG3 LYS+ 74 3.59 +/- 0.19 99.907% * 99.6297% (0.80 5.57 170.52) = 100.000% kept HA THR 94 - HG3 LYS+ 74 12.99 +/- 0.41 0.047% * 0.2709% (0.61 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 74 13.41 +/- 0.96 0.045% * 0.0994% (0.22 0.02 0.02) = 0.000% Distance limit 4.05 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 = 170.5: * O T HB2 LYS+ 74 - HG3 LYS+ 74 2.67 +/- 0.15 99.887% * 98.0409% (0.80 5.27 170.52) = 100.000% kept QG2 THR 26 - HG3 LYS+ 74 8.74 +/- 0.39 0.090% * 0.2442% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 12.49 +/- 1.74 0.013% * 0.2081% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 17.53 +/- 1.04 0.001% * 0.4163% (0.90 0.02 0.02) = 0.000% T HG LEU 115 - HG3 LYS+ 74 17.39 +/- 1.20 0.001% * 0.3189% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 74 15.85 +/- 1.69 0.003% * 0.1158% (0.25 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 19.75 +/- 0.73 0.001% * 0.3189% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 74 15.98 +/- 0.88 0.002% * 0.0813% (0.18 0.02 0.02) = 0.000% T HG LEU 40 - HG3 LYS+ 74 17.35 +/- 1.80 0.002% * 0.0813% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 74 21.90 +/- 0.87 0.000% * 0.1742% (0.38 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 872 (1.24, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 170.5: * O T HG2 LYS+ 74 - HG3 LYS+ 74 1.75 +/- 0.00 99.987% * 97.6365% (1.00 4.54 170.52) = 100.000% kept HG13 ILE 19 - HG3 LYS+ 74 9.67 +/- 0.89 0.004% * 0.3971% (0.92 0.02 8.15) = 0.000% QG2 ILE 56 - HG3 LYS+ 74 8.95 +/- 0.43 0.006% * 0.0851% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HG3 LYS+ 74 12.04 +/- 0.78 0.001% * 0.4292% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 74 13.91 +/- 0.67 0.000% * 0.2609% (0.61 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 15.02 +/- 0.86 0.000% * 0.2609% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 14.18 +/- 0.51 0.000% * 0.1929% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 21.83 +/- 1.26 0.000% * 0.4292% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 LYS+ 74 19.70 +/- 0.53 0.000% * 0.1614% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG3 LYS+ 74 24.56 +/- 0.78 0.000% * 0.1467% (0.34 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.98, 0.98, 25.23 ppm): 1 diagonal assignment: * HG3 LYS+ 74 - HG3 LYS+ 74 (1.00) kept Peak 874 (1.64, 0.98, 25.23 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 170.5: * O T HD2 LYS+ 74 - HG3 LYS+ 74 2.95 +/- 0.19 99.806% * 98.0930% (1.00 4.97 170.52) = 99.999% kept QB ALA 57 - HG3 LYS+ 74 8.98 +/- 0.62 0.147% * 0.3421% (0.87 0.02 0.02) = 0.001% QD LYS+ 65 - HG3 LYS+ 74 12.54 +/- 1.42 0.022% * 0.2233% (0.57 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 74 12.81 +/- 0.70 0.017% * 0.1920% (0.49 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 15.54 +/- 0.84 0.005% * 0.2233% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 20.45 +/- 0.86 0.001% * 0.2392% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 22.24 +/- 0.50 0.001% * 0.3294% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 24.03 +/- 1.38 0.000% * 0.2233% (0.57 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 74 22.88 +/- 0.76 0.000% * 0.1345% (0.34 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.80, 0.98, 25.23 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 170.5: * O T QE LYS+ 74 - HG3 LYS+ 74 2.74 +/- 0.32 99.149% * 98.7918% (1.00 4.00 170.52) = 99.998% kept QB CYS 50 - HG3 LYS+ 74 7.72 +/- 0.75 0.229% * 0.4929% (1.00 0.02 0.02) = 0.001% HB2 PHE 72 - HG3 LYS+ 74 8.66 +/- 1.18 0.583% * 0.1525% (0.31 0.02 0.02) = 0.001% HB3 ASP- 78 - HG3 LYS+ 74 10.54 +/- 1.00 0.038% * 0.1854% (0.38 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 74 19.76 +/- 1.12 0.001% * 0.3775% (0.76 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 876 (4.94, 1.64, 30.09 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.91, residual support = 170.5: * T HA LYS+ 74 - HD2 LYS+ 74 2.80 +/- 0.58 99.950% * 99.5012% (0.80 5.91 170.52) = 100.000% kept HA THR 94 - HD2 LYS+ 74 11.21 +/- 1.16 0.029% * 0.2550% (0.61 0.02 0.02) = 0.000% HA MET 92 - HD2 LYS+ 74 12.52 +/- 1.09 0.018% * 0.0936% (0.22 0.02 0.02) = 0.000% T HA LYS+ 74 - QD LYS+ 38 20.22 +/- 0.45 0.001% * 0.0738% (0.18 0.02 0.02) = 0.000% HA THR 94 - QD LYS+ 38 22.78 +/- 0.54 0.001% * 0.0559% (0.13 0.02 0.02) = 0.000% T HA MET 92 - QD LYS+ 38 28.33 +/- 0.73 0.000% * 0.0205% (0.05 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.48, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.8, support = 0.02, residual support = 170.3: * O T HB2 LYS+ 74 - HD2 LYS+ 74 2.89 +/- 0.30 99.672% * 13.0802% (0.80 0.02 170.52) = 99.875% kept QG2 THR 26 - HD2 LYS+ 74 9.71 +/- 0.42 0.090% * 8.5943% (0.53 0.02 0.02) = 0.059% HB3 LEU 40 - QD LYS+ 38 9.78 +/- 0.59 0.090% * 3.2126% (0.20 0.02 0.02) = 0.022% T HG2 LYS+ 65 - HD2 LYS+ 74 11.18 +/- 1.13 0.037% * 7.3236% (0.45 0.02 0.02) = 0.021% HG LEU 115 - HD2 LYS+ 74 15.25 +/- 1.41 0.006% * 11.2207% (0.69 0.02 0.02) = 0.005% HB3 LEU 40 - HD2 LYS+ 74 16.04 +/- 1.44 0.004% * 14.6499% (0.90 0.02 0.02) = 0.005% HG LEU 40 - QD LYS+ 38 10.51 +/- 0.64 0.057% * 0.6273% (0.04 0.02 0.02) = 0.003% HG LEU 67 - HD2 LYS+ 74 14.25 +/- 1.05 0.008% * 4.0732% (0.25 0.02 0.02) = 0.002% HB3 LEU 115 - HD2 LYS+ 74 13.84 +/- 1.29 0.011% * 2.8608% (0.18 0.02 0.02) = 0.002% QB ALA 120 - HD2 LYS+ 74 17.91 +/- 0.82 0.002% * 11.2207% (0.69 0.02 0.02) = 0.002% HG LEU 40 - HD2 LYS+ 74 15.74 +/- 1.13 0.005% * 2.8608% (0.18 0.02 0.02) = 0.001% QG2 THR 26 - QD LYS+ 38 15.72 +/- 0.46 0.005% * 1.8846% (0.12 0.02 0.02) = 0.001% T HD2 LYS+ 121 - HD2 LYS+ 74 19.72 +/- 1.32 0.001% * 6.1308% (0.38 0.02 0.02) = 0.001% HG LEU 67 - QD LYS+ 38 15.09 +/- 1.18 0.006% * 0.8932% (0.05 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 38 18.42 +/- 0.73 0.002% * 2.4606% (0.15 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 18.36 +/- 1.76 0.002% * 1.3444% (0.08 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 21.04 +/- 0.73 0.001% * 2.8684% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.97 +/- 0.93 0.001% * 1.6060% (0.10 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 38 24.78 +/- 1.12 0.000% * 2.4606% (0.15 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 38 23.63 +/- 0.81 0.000% * 0.6273% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 18 structures by 0.51 A, eliminated. Peak unassigned. Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.917, support = 5.53, residual support = 174.0: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.54 +/- 0.25 42.295% * 91.0967% (1.00 5.54 170.52) = 90.982% kept O T HG3 LYS+ 38 - QD LYS+ 38 2.39 +/- 0.08 57.389% * 6.6539% (0.07 5.41 209.19) = 9.017% kept T HG3 LYS+ 99 - QD LYS+ 38 6.92 +/- 0.77 0.127% * 0.0719% (0.22 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 7.39 +/- 0.79 0.072% * 0.0650% (0.20 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 7.11 +/- 0.45 0.090% * 0.0437% (0.13 0.02 15.19) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 10.05 +/- 0.61 0.012% * 0.3034% (0.92 0.02 8.15) = 0.000% HG LEU 71 - HD2 LYS+ 74 11.64 +/- 0.55 0.005% * 0.3280% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 13.28 +/- 0.97 0.002% * 0.1994% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 13.20 +/- 1.11 0.002% * 0.1474% (0.45 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 14.20 +/- 0.68 0.001% * 0.1994% (0.61 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 13.23 +/- 0.84 0.002% * 0.0719% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 20.39 +/- 0.92 0.000% * 0.3280% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD2 LYS+ 74 17.93 +/- 1.10 0.000% * 0.1234% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.37 +/- 1.36 0.000% * 0.0665% (0.20 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 22.16 +/- 0.67 0.000% * 0.0721% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 23.76 +/- 0.72 0.000% * 0.1121% (0.34 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 21.38 +/- 0.90 0.000% * 0.0323% (0.10 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.85 +/- 1.01 0.000% * 0.0437% (0.13 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.59 +/- 0.58 0.000% * 0.0143% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.24 +/- 0.71 0.000% * 0.0271% (0.08 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 879 (0.98, 1.64, 30.09 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 170.5: * O T HG3 LYS+ 74 - HD2 LYS+ 74 2.95 +/- 0.19 97.710% * 97.6464% (1.00 4.97 170.52) = 99.997% kept HB VAL 75 - HD2 LYS+ 74 6.26 +/- 0.93 1.858% * 0.1212% (0.31 0.02 27.57) = 0.002% QD2 LEU 71 - HD2 LYS+ 74 10.09 +/- 0.84 0.075% * 0.2697% (0.69 0.02 0.02) = 0.000% QD1 LEU 67 - HD2 LYS+ 74 10.73 +/- 0.89 0.056% * 0.3624% (0.92 0.02 0.02) = 0.000% QD2 LEU 40 - QD LYS+ 38 8.81 +/- 0.31 0.147% * 0.0772% (0.20 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 12.71 +/- 0.88 0.018% * 0.3521% (0.90 0.02 0.02) = 0.000% QD2 LEU 71 - QD LYS+ 38 10.81 +/- 0.87 0.051% * 0.0591% (0.15 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 14.78 +/- 0.86 0.007% * 0.3848% (0.98 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 14.23 +/- 1.19 0.010% * 0.2223% (0.57 0.02 0.02) = 0.000% QD1 LEU 67 - QD LYS+ 38 12.48 +/- 0.75 0.020% * 0.0795% (0.20 0.02 0.02) = 0.000% QG2 ILE 119 - HD2 LYS+ 74 13.92 +/- 0.79 0.010% * 0.1473% (0.38 0.02 0.02) = 0.000% QG2 ILE 103 - QD LYS+ 38 12.85 +/- 0.97 0.016% * 0.0844% (0.21 0.02 0.02) = 0.000% QD1 ILE 103 - QD LYS+ 38 12.69 +/- 1.32 0.018% * 0.0487% (0.12 0.02 0.02) = 0.000% QG2 ILE 119 - QD LYS+ 38 18.34 +/- 0.63 0.002% * 0.0323% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 74 - QD LYS+ 38 22.88 +/- 0.76 0.000% * 0.0861% (0.22 0.02 0.02) = 0.000% HB VAL 75 - QD LYS+ 38 20.54 +/- 0.40 0.001% * 0.0266% (0.07 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.64, 1.64, 30.09 ppm): 2 diagonal assignments: * HD2 LYS+ 74 - HD2 LYS+ 74 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.07) kept Peak 881 (2.80, 1.64, 30.09 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 170.5: * O T QE LYS+ 74 - HD2 LYS+ 74 2.24 +/- 0.04 99.816% * 98.7292% (1.00 4.97 170.52) = 100.000% kept QB CYS 50 - HD2 LYS+ 74 7.56 +/- 0.53 0.076% * 0.3960% (1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HD2 LYS+ 74 7.51 +/- 0.83 0.094% * 0.1225% (0.31 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 74 11.54 +/- 0.76 0.006% * 0.1490% (0.38 0.02 0.02) = 0.000% HB3 ASN 69 - QD LYS+ 38 11.66 +/- 1.41 0.007% * 0.0665% (0.17 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 18.60 +/- 0.56 0.000% * 0.3033% (0.76 0.02 0.02) = 0.000% T QE LYS+ 74 - QD LYS+ 38 19.71 +/- 0.82 0.000% * 0.0870% (0.22 0.02 0.02) = 0.000% HB2 PHE 72 - QD LYS+ 38 16.56 +/- 0.75 0.001% * 0.0269% (0.07 0.02 0.02) = 0.000% QB CYS 50 - QD LYS+ 38 25.81 +/- 0.37 0.000% * 0.0868% (0.22 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 38 29.01 +/- 0.53 0.000% * 0.0327% (0.08 0.02 0.02) = 0.000% Distance limit 4.25 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 = 170.5: * T HA LYS+ 74 - QE LYS+ 74 3.14 +/- 0.47 99.915% * 99.5813% (0.80 4.93 170.52) = 100.000% kept HA THR 94 - QE LYS+ 74 11.28 +/- 0.97 0.052% * 0.3063% (0.61 0.02 0.02) = 0.000% HA MET 92 - QE LYS+ 74 12.34 +/- 1.12 0.033% * 0.1124% (0.22 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.48, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 170.5: * T HB2 LYS+ 74 - QE LYS+ 74 2.18 +/- 0.66 99.808% * 97.7702% (0.80 4.62 170.52) = 99.999% kept QG2 THR 26 - QE LYS+ 74 8.26 +/- 0.39 0.143% * 0.2780% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 74 9.75 +/- 1.42 0.021% * 0.2369% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 14.51 +/- 1.53 0.003% * 0.4739% (0.90 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 74 14.63 +/- 1.06 0.004% * 0.3630% (0.69 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 74 12.84 +/- 1.49 0.007% * 0.1318% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 74 13.42 +/- 1.03 0.007% * 0.0925% (0.18 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 16.61 +/- 0.79 0.002% * 0.3630% (0.69 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 74 14.40 +/- 1.07 0.004% * 0.0925% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 74 18.45 +/- 1.09 0.001% * 0.1983% (0.38 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 1 structures by 0.03 A, kept. Peak 884 (1.24, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 170.5: * O T HG2 LYS+ 74 - QE LYS+ 74 3.14 +/- 0.42 98.642% * 97.6365% (1.00 4.54 170.52) = 99.996% kept HG13 ILE 19 - QE LYS+ 74 8.14 +/- 0.83 0.527% * 0.3971% (0.92 0.02 8.15) = 0.002% HG LEU 71 - QE LYS+ 74 9.99 +/- 0.81 0.137% * 0.4292% (1.00 0.02 0.02) = 0.001% QG2 ILE 56 - QE LYS+ 74 7.57 +/- 0.57 0.599% * 0.0851% (0.20 0.02 0.02) = 0.001% QG2 THR 39 - QE LYS+ 74 12.55 +/- 0.84 0.034% * 0.2609% (0.61 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 74 12.76 +/- 1.15 0.027% * 0.2609% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 12.82 +/- 1.30 0.026% * 0.1929% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 18.55 +/- 1.02 0.003% * 0.4292% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QE LYS+ 74 17.24 +/- 0.83 0.004% * 0.1614% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - QE LYS+ 74 21.21 +/- 0.74 0.001% * 0.1467% (0.34 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 170.5: * O T HG3 LYS+ 74 - QE LYS+ 74 2.74 +/- 0.32 96.189% * 97.6862% (1.00 4.00 170.52) = 99.993% kept HB VAL 75 - QE LYS+ 74 6.39 +/- 1.18 3.564% * 0.1508% (0.31 0.02 27.57) = 0.006% QD2 LEU 71 - QE LYS+ 74 8.65 +/- 0.76 0.116% * 0.3355% (0.69 0.02 0.02) = 0.000% QD1 LEU 67 - QE LYS+ 74 9.77 +/- 1.38 0.081% * 0.4509% (0.92 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 11.70 +/- 0.93 0.022% * 0.4380% (0.90 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 13.94 +/- 0.84 0.008% * 0.4788% (0.98 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 13.42 +/- 0.87 0.010% * 0.2765% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - QE LYS+ 74 12.96 +/- 0.94 0.011% * 0.1833% (0.38 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.64, 2.80, 41.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 170.5: * O T HD2 LYS+ 74 - QE LYS+ 74 2.24 +/- 0.04 99.899% * 98.0930% (1.00 4.97 170.52) = 100.000% kept QB ALA 57 - QE LYS+ 74 7.57 +/- 0.52 0.074% * 0.3421% (0.87 0.02 0.02) = 0.000% QD LYS+ 65 - QE LYS+ 74 9.98 +/- 1.26 0.017% * 0.2233% (0.57 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 74 12.10 +/- 1.42 0.006% * 0.1920% (0.49 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 13.33 +/- 1.01 0.003% * 0.2233% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 17.10 +/- 0.98 0.001% * 0.2392% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 19.46 +/- 0.83 0.000% * 0.3294% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 20.07 +/- 1.16 0.000% * 0.2233% (0.57 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 74 19.71 +/- 0.82 0.000% * 0.1345% (0.34 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 887 (2.80, 2.80, 41.81 ppm): 1 diagonal assignment: * QE LYS+ 74 - QE LYS+ 74 (1.00) kept Peak 888 (3.71, 3.71, 61.73 ppm): 1 diagonal assignment: * HA VAL 75 - HA VAL 75 (1.00) kept Peak 889 (1.00, 3.71, 61.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 82.8: * O T HB VAL 75 - HA VAL 75 2.95 +/- 0.20 96.858% * 98.6248% (1.00 3.44 82.84) = 99.994% kept HG3 LYS+ 74 - HA VAL 75 5.47 +/- 0.62 3.104% * 0.1770% (0.31 0.02 27.57) = 0.006% QD2 LEU 40 - HA VAL 75 13.40 +/- 0.43 0.012% * 0.3246% (0.57 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 13.42 +/- 0.75 0.012% * 0.3017% (0.53 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 14.19 +/- 0.31 0.008% * 0.2357% (0.41 0.02 0.02) = 0.000% T QD1 ILE 119 - HA VAL 75 15.95 +/- 0.39 0.004% * 0.2357% (0.41 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 75 18.37 +/- 0.50 0.002% * 0.1004% (0.18 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 890 (0.44, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 82.8: * O T QG1 VAL 75 - HA VAL 75 2.53 +/- 0.24 99.997% * 99.5292% (1.00 4.00 82.84) = 100.000% kept QD1 LEU 115 - HA VAL 75 14.46 +/- 0.52 0.003% * 0.4708% (0.95 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 891 (0.13, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 82.8: * O T QG2 VAL 75 - HA VAL 75 2.28 +/- 0.11 99.992% * 99.5198% (1.00 4.00 82.84) = 100.000% kept QG2 VAL 42 - HA VAL 75 11.34 +/- 0.82 0.008% * 0.4802% (0.97 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.71, 1.00, 35.37 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 82.8: * O T HA VAL 75 - HB VAL 75 2.95 +/- 0.20 99.968% * 99.1755% (1.00 3.44 82.84) = 100.000% kept HD3 PRO 58 - HB VAL 75 14.87 +/- 0.85 0.007% * 0.5171% (0.90 0.02 0.02) = 0.000% HA ALA 61 - HB VAL 75 12.79 +/- 0.69 0.018% * 0.1284% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - HB VAL 75 15.66 +/- 0.39 0.005% * 0.0780% (0.14 0.02 0.02) = 0.000% T HA ILE 119 - HB VAL 75 17.06 +/- 0.69 0.003% * 0.1010% (0.18 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.00, 1.00, 35.37 ppm): 1 diagonal assignment: * HB VAL 75 - HB VAL 75 (1.00) kept Peak 894 (0.44, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 82.8: * O T QG1 VAL 75 - HB VAL 75 2.13 +/- 0.01 99.998% * 99.4530% (1.00 3.44 82.84) = 100.000% kept QD1 LEU 115 - HB VAL 75 12.78 +/- 0.75 0.002% * 0.5470% (0.95 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 895 (0.13, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.8: * O T QG2 VAL 75 - HB VAL 75 2.13 +/- 0.01 99.986% * 99.4207% (1.00 3.31 82.84) = 100.000% kept T QG2 VAL 42 - HB VAL 75 9.76 +/- 0.88 0.014% * 0.5793% (0.97 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 896 (3.71, 0.44, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 82.8: * O T HA VAL 75 - QG1 VAL 75 2.53 +/- 0.24 99.967% * 99.2901% (1.00 4.00 82.84) = 100.000% kept HD3 PRO 58 - QG1 VAL 75 13.59 +/- 0.83 0.007% * 0.4452% (0.90 0.02 0.02) = 0.000% T HA ALA 61 - QG1 VAL 75 12.25 +/- 0.84 0.016% * 0.1105% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - QG1 VAL 75 12.88 +/- 0.31 0.008% * 0.0672% (0.14 0.02 0.02) = 0.000% HA ILE 119 - QG1 VAL 75 15.64 +/- 0.79 0.003% * 0.0869% (0.18 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 897 (1.00, 0.44, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 82.8: * O T HB VAL 75 - QG1 VAL 75 2.13 +/- 0.01 99.856% * 98.6248% (1.00 3.44 82.84) = 100.000% kept HG3 LYS+ 74 - QG1 VAL 75 6.60 +/- 0.50 0.123% * 0.1770% (0.31 0.02 27.57) = 0.000% QD2 LEU 40 - QG1 VAL 75 10.83 +/- 0.44 0.006% * 0.3246% (0.57 0.02 0.02) = 0.000% QG2 ILE 103 - QG1 VAL 75 10.40 +/- 0.29 0.007% * 0.2357% (0.41 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 11.55 +/- 0.74 0.004% * 0.3017% (0.53 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 75 13.15 +/- 0.69 0.002% * 0.2357% (0.41 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 75 14.36 +/- 0.54 0.001% * 0.1004% (0.18 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 898 (0.44, 0.44, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 75 - QG1 VAL 75 (1.00) kept Peak 899 (0.13, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 82.8: * O T QG2 VAL 75 - QG1 VAL 75 2.06 +/- 0.03 99.986% * 99.5198% (1.00 4.00 82.84) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 9.32 +/- 0.76 0.014% * 0.4802% (0.97 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 900 (3.71, 0.13, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 82.8: * O T HA VAL 75 - QG2 VAL 75 2.28 +/- 0.11 99.986% * 99.2901% (1.00 4.00 82.84) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 13.73 +/- 0.67 0.002% * 0.4452% (0.90 0.02 0.02) = 0.000% HA ALA 61 - QG2 VAL 75 11.10 +/- 0.66 0.009% * 0.1105% (0.22 0.02 0.02) = 0.000% HA ILE 119 - QG2 VAL 75 14.88 +/- 0.53 0.001% * 0.0869% (0.18 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 VAL 75 14.71 +/- 0.29 0.001% * 0.0672% (0.14 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.00, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.8: * O T HB VAL 75 - QG2 VAL 75 2.13 +/- 0.01 99.733% * 98.5726% (1.00 3.31 82.84) = 99.999% kept HG3 LYS+ 74 - QG2 VAL 75 5.90 +/- 0.27 0.230% * 0.1837% (0.31 0.02 27.57) = 0.000% QD2 LEU 40 - QG2 VAL 75 9.41 +/- 0.43 0.014% * 0.3370% (0.57 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 10.05 +/- 0.58 0.010% * 0.3131% (0.53 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 10.06 +/- 0.33 0.009% * 0.2447% (0.41 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 75 12.77 +/- 0.47 0.002% * 0.2447% (0.41 0.02 0.02) = 0.000% HB2 LEU 104 - QG2 VAL 75 13.16 +/- 0.43 0.002% * 0.1042% (0.18 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 902 (0.44, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 82.8: * O T QG1 VAL 75 - QG2 VAL 75 2.06 +/- 0.03 99.997% * 99.5292% (1.00 4.00 82.84) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 11.80 +/- 0.64 0.003% * 0.4708% (0.95 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 903 (0.13, 0.13, 21.81 ppm): 1 diagonal assignment: * QG2 VAL 75 - QG2 VAL 75 (1.00) kept Peak 904 (5.02, 5.02, 52.40 ppm): 2 diagonal assignments: * HA ASP- 76 - HA ASP- 76 (1.00) kept HA LEU 67 - HA LEU 67 (0.04) kept Peak 905 (2.90, 5.02, 52.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.93, residual support = 36.3: * O T HB2 ASP- 76 - HA ASP- 76 2.98 +/- 0.14 95.587% * 98.0962% (1.00 2.94 36.26) = 99.987% kept HB2 ASP- 78 - HA ASP- 76 5.67 +/- 0.22 2.113% * 0.4854% (0.73 0.02 5.29) = 0.011% HB2 ASN 69 - HA LEU 67 6.23 +/- 0.81 1.655% * 0.1075% (0.16 0.02 3.01) = 0.002% T QE LYS+ 66 - HA LEU 67 7.01 +/- 0.53 0.622% * 0.0244% (0.04 0.02 9.96) = 0.000% T QE LYS+ 33 - HA LEU 67 13.73 +/- 1.71 0.014% * 0.0244% (0.04 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 76 16.59 +/- 0.44 0.003% * 0.1031% (0.15 0.02 0.02) = 0.000% T QE LYS+ 33 - HA ASP- 76 18.29 +/- 1.24 0.002% * 0.1488% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 76 24.18 +/- 0.43 0.000% * 0.6552% (0.98 0.02 0.02) = 0.000% T QE LYS+ 66 - HA ASP- 76 20.57 +/- 0.58 0.001% * 0.1488% (0.22 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LEU 67 22.46 +/- 0.62 0.001% * 0.1097% (0.16 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LEU 67 26.26 +/- 0.73 0.000% * 0.0796% (0.12 0.02 0.02) = 0.000% HB2 ASN 28 - HA LEU 67 22.11 +/- 0.72 0.001% * 0.0169% (0.03 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 906 (2.24, 5.02, 52.40 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 2.99, residual support = 36.3: * O T HB3 ASP- 76 - HA ASP- 76 2.62 +/- 0.20 99.764% * 96.2048% (0.87 2.99 36.26) = 99.999% kept HG3 MET 92 - HA ASP- 76 11.61 +/- 1.51 0.043% * 0.6431% (0.87 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 76 8.63 +/- 1.89 0.148% * 0.1003% (0.14 0.02 0.02) = 0.000% HB2 MET 96 - HA ASP- 76 11.82 +/- 0.35 0.013% * 0.2529% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LEU 67 13.16 +/- 0.68 0.008% * 0.1206% (0.16 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 16.90 +/- 0.78 0.002% * 0.5666% (0.76 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 67 12.48 +/- 1.11 0.013% * 0.0457% (0.06 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 19.17 +/- 0.47 0.001% * 0.7348% (0.99 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LEU 67 14.60 +/- 0.87 0.004% * 0.0974% (0.13 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 76 19.06 +/- 0.76 0.001% * 0.2782% (0.38 0.02 0.02) = 0.000% HB2 MET 96 - HA LEU 67 14.31 +/- 0.68 0.004% * 0.0415% (0.06 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 24.81 +/- 0.87 0.000% * 0.5937% (0.80 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 67 20.93 +/- 0.65 0.000% * 0.0930% (0.13 0.02 0.02) = 0.000% T HB3 ASP- 76 - HA LEU 67 22.11 +/- 1.16 0.000% * 0.1055% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 67 25.08 +/- 0.54 0.000% * 0.1055% (0.14 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 67 22.60 +/- 0.91 0.000% * 0.0165% (0.02 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 907 (5.02, 2.90, 42.19 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.94, residual support = 36.3: * O T HA ASP- 76 - HB2 ASP- 76 2.98 +/- 0.14 99.336% * 99.5284% (1.00 2.94 36.26) = 100.000% kept T HA LEU 67 - QE LYS+ 66 7.01 +/- 0.53 0.645% * 0.0352% (0.05 0.02 9.96) = 0.000% T HA LEU 67 - QE LYS+ 33 13.73 +/- 1.71 0.015% * 0.0252% (0.04 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 33 18.29 +/- 1.24 0.002% * 0.1012% (0.15 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 66 20.57 +/- 0.58 0.001% * 0.1410% (0.21 0.02 0.02) = 0.000% T HA LEU 67 - HB2 ASP- 76 22.46 +/- 0.62 0.001% * 0.1691% (0.25 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.90, 2.90, 42.19 ppm): 3 diagonal assignments: * HB2 ASP- 76 - HB2 ASP- 76 (1.00) kept QE LYS+ 66 - QE LYS+ 66 (0.05) kept QE LYS+ 33 - QE LYS+ 33 (0.03) kept Peak 909 (2.24, 2.90, 42.19 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.93, residual support = 36.3: * O T HB3 ASP- 76 - HB2 ASP- 76 1.75 +/- 0.00 99.931% * 95.4078% (0.87 2.93 36.26) = 100.000% kept HB2 GLU- 29 - QE LYS+ 33 7.56 +/- 1.37 0.027% * 0.0857% (0.11 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 66 7.83 +/- 1.27 0.027% * 0.0586% (0.08 0.02 0.02) = 0.000% QG GLN 90 - HB2 ASP- 76 9.47 +/- 2.37 0.010% * 0.1017% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 13.95 +/- 1.49 0.001% * 0.6518% (0.87 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 66 12.64 +/- 1.04 0.001% * 0.1548% (0.21 0.02 0.02) = 0.000% HB2 MET 96 - HB2 ASP- 76 13.55 +/- 0.36 0.000% * 0.2563% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ASP- 76 15.73 +/- 1.12 0.000% * 0.5742% (0.76 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 33 12.07 +/- 1.26 0.001% * 0.0897% (0.12 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 21.51 +/- 0.41 0.000% * 0.7447% (0.99 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 33 14.29 +/- 0.79 0.000% * 0.0382% (0.05 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 66 18.57 +/- 0.97 0.000% * 0.1251% (0.17 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 66 16.08 +/- 0.57 0.000% * 0.0533% (0.07 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 33 18.35 +/- 1.50 0.000% * 0.0972% (0.13 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 ASP- 76 21.79 +/- 0.90 0.000% * 0.2820% (0.38 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 33 19.03 +/- 0.80 0.000% * 0.1111% (0.15 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 25.82 +/- 0.95 0.000% * 0.6017% (0.80 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 66 21.69 +/- 0.86 0.000% * 0.1355% (0.18 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 66 22.08 +/- 0.83 0.000% * 0.1355% (0.18 0.02 0.02) = 0.000% HB2 GLU- 29 - QE LYS+ 66 24.68 +/- 0.56 0.000% * 0.1194% (0.16 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 33 22.11 +/- 1.46 0.000% * 0.0421% (0.06 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 33 26.36 +/- 1.44 0.000% * 0.0972% (0.13 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 33 20.00 +/- 1.65 0.000% * 0.0152% (0.02 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 66 21.69 +/- 0.67 0.000% * 0.0211% (0.03 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 910 (5.02, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.99, residual support = 36.3: * O T HA ASP- 76 - HB3 ASP- 76 2.62 +/- 0.20 100.000% * 99.8336% (0.87 2.99 36.26) = 100.000% kept T HA LEU 67 - HB3 ASP- 76 22.11 +/- 1.16 0.000% * 0.1664% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 911 (2.90, 2.24, 42.19 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.93, residual support = 36.3: * O T HB2 ASP- 76 - HB3 ASP- 76 1.75 +/- 0.00 99.096% * 98.4492% (0.87 2.93 36.26) = 99.995% kept HB2 ASP- 78 - HB3 ASP- 76 4.47 +/- 0.80 0.904% * 0.4884% (0.63 0.02 5.29) = 0.005% HB2 ASN 28 - HB3 ASP- 76 16.42 +/- 0.60 0.000% * 0.1038% (0.13 0.02 0.02) = 0.000% T QE LYS+ 33 - HB3 ASP- 76 18.35 +/- 1.50 0.000% * 0.1497% (0.19 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 76 25.20 +/- 0.91 0.000% * 0.6592% (0.85 0.02 0.02) = 0.000% T QE LYS+ 66 - HB3 ASP- 76 22.08 +/- 0.83 0.000% * 0.1497% (0.19 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 912 (2.24, 2.24, 42.19 ppm): 1 diagonal assignment: * HB3 ASP- 76 - HB3 ASP- 76 (0.75) kept Peak 913 (3.58, 3.58, 65.17 ppm): 1 diagonal assignment: * HA THR 77 - HA THR 77 (1.00) kept Peak 914 (4.28, 3.58, 65.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HB THR 77 - HA THR 77 2.58 +/- 0.04 99.331% * 95.5113% (1.00 3.00 37.68) = 99.997% kept HA GLU- 79 - HA THR 77 6.30 +/- 0.26 0.490% * 0.4374% (0.69 0.02 0.02) = 0.002% HA SER 85 - HA THR 77 8.01 +/- 0.53 0.123% * 0.6367% (1.00 0.02 0.02) = 0.001% HA ASP- 44 - HA THR 77 9.85 +/- 0.24 0.033% * 0.6311% (0.99 0.02 0.02) = 0.000% HA ASP- 86 - HA THR 77 11.48 +/- 0.59 0.014% * 0.2390% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 13.59 +/- 0.44 0.005% * 0.3099% (0.49 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 17.86 +/- 0.33 0.001% * 0.6241% (0.98 0.02 0.02) = 0.000% HA ALA 57 - HA THR 77 14.12 +/- 0.50 0.004% * 0.1418% (0.22 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 23.88 +/- 0.28 0.000% * 0.3862% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - HA THR 77 24.71 +/- 1.14 0.000% * 0.1965% (0.31 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 33.24 +/- 2.37 0.000% * 0.6241% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HA THR 77 30.46 +/- 2.12 0.000% * 0.2618% (0.41 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 915 (1.30, 3.58, 65.17 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T QG2 THR 77 - HA THR 77 2.41 +/- 0.06 99.955% * 98.6696% (1.00 3.00 37.68) = 100.000% kept QB ALA 88 - HA THR 77 9.26 +/- 0.49 0.032% * 0.5267% (0.80 0.02 0.02) = 0.000% QG2 THR 23 - HA THR 77 10.93 +/- 0.45 0.012% * 0.1829% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA THR 77 16.46 +/- 0.69 0.001% * 0.1015% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA THR 77 23.09 +/- 0.41 0.000% * 0.2244% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 26.54 +/- 0.49 0.000% * 0.2949% (0.45 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.58, 4.28, 68.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HA THR 77 - HB THR 77 2.58 +/- 0.04 99.907% * 99.4058% (1.00 3.00 37.68) = 100.000% kept HD2 PRO 93 - HB THR 77 8.73 +/- 0.84 0.088% * 0.2971% (0.45 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 13.68 +/- 0.46 0.005% * 0.2971% (0.45 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.28, 4.28, 68.30 ppm): 1 diagonal assignment: * HB THR 77 - HB THR 77 (1.00) kept Peak 918 (1.30, 4.28, 68.30 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.83, residual support = 37.7: * O T QG2 THR 77 - HB THR 77 2.16 +/- 0.01 99.980% * 98.5927% (1.00 2.83 37.68) = 100.000% kept QB ALA 88 - HB THR 77 9.38 +/- 0.65 0.016% * 0.5572% (0.80 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 77 12.79 +/- 0.45 0.002% * 0.1935% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB THR 77 15.31 +/- 0.69 0.001% * 0.1074% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB THR 77 24.83 +/- 0.45 0.000% * 0.2373% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 28.67 +/- 0.52 0.000% * 0.3120% (0.45 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 919 (3.58, 1.30, 23.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HA THR 77 - QG2 THR 77 2.41 +/- 0.06 99.449% * 99.4058% (1.00 3.00 37.68) = 99.998% kept HD2 PRO 93 - QG2 THR 77 6.02 +/- 0.59 0.538% * 0.2971% (0.45 0.02 0.02) = 0.002% HB2 TRP 27 - QG2 THR 77 10.84 +/- 0.43 0.012% * 0.2971% (0.45 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 920 (4.28, 1.30, 23.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.83, residual support = 37.7: * O T HB THR 77 - QG2 THR 77 2.16 +/- 0.01 99.754% * 95.2606% (1.00 2.83 37.68) = 99.999% kept HA ASP- 44 - QG2 THR 77 7.02 +/- 0.15 0.085% * 0.6664% (0.99 0.02 0.02) = 0.001% HA SER 85 - QG2 THR 77 7.54 +/- 0.65 0.065% * 0.6723% (1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 77 7.46 +/- 0.12 0.059% * 0.4618% (0.69 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 9.31 +/- 0.48 0.016% * 0.3272% (0.49 0.02 0.02) = 0.000% HA ASP- 86 - QG2 THR 77 10.59 +/- 0.67 0.008% * 0.2523% (0.38 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 77 9.86 +/- 0.50 0.012% * 0.1497% (0.22 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 14.51 +/- 0.35 0.001% * 0.6590% (0.98 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 19.82 +/- 0.29 0.000% * 0.4078% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - QG2 THR 77 20.79 +/- 1.01 0.000% * 0.2075% (0.31 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 28.20 +/- 1.93 0.000% * 0.6590% (0.98 0.02 0.02) = 0.000% HA ALA 12 - QG2 THR 77 25.78 +/- 1.63 0.000% * 0.2764% (0.41 0.02 0.02) = 0.000% Distance limit 2.84 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 = 2.84, residual support = 35.7: * O T HB2 ASP- 78 - HA ASP- 78 2.94 +/- 0.14 98.070% * 97.8743% (1.00 2.84 35.66) = 99.990% kept HB2 ASP- 76 - HA ASP- 78 5.79 +/- 0.44 1.916% * 0.5013% (0.73 0.02 5.29) = 0.010% HB2 ASP- 86 - HA ASP- 78 13.41 +/- 0.59 0.011% * 0.1366% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 78 18.66 +/- 0.42 0.002% * 0.3632% (0.53 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 22.44 +/- 1.23 0.001% * 0.4466% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 78 22.57 +/- 0.88 0.000% * 0.2591% (0.38 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 30.12 +/- 0.44 0.000% * 0.4187% (0.61 0.02 0.02) = 0.000% Distance limit 3.46 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 = 35.7: * O T HB3 ASP- 78 - HA ASP- 78 2.74 +/- 0.18 99.919% * 98.9028% (1.00 2.31 35.66) = 100.000% kept QB CYS 50 - HA ASP- 78 9.81 +/- 0.34 0.053% * 0.2920% (0.34 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASP- 78 12.02 +/- 1.53 0.027% * 0.3213% (0.38 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASP- 78 26.37 +/- 0.66 0.000% * 0.3519% (0.41 0.02 0.02) = 0.000% QE LYS+ 121 - HA ASP- 78 24.95 +/- 1.36 0.000% * 0.1321% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 925 (4.83, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.84, residual support = 35.7: * O T HA ASP- 78 - HB2 ASP- 78 2.94 +/- 0.14 99.695% * 98.7121% (1.00 2.84 35.66) = 99.999% kept HA LEU 80 - HB2 ASP- 78 8.22 +/- 0.23 0.216% * 0.3389% (0.49 0.02 1.93) = 0.001% HA THR 23 - HB2 ASP- 78 10.31 +/- 1.27 0.072% * 0.6040% (0.87 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 78 12.96 +/- 1.28 0.017% * 0.2375% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HB2 ASP- 78 24.64 +/- 0.49 0.000% * 0.1074% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 926 (2.91, 2.91, 41.22 ppm): 1 diagonal assignment: * HB2 ASP- 78 - HB2 ASP- 78 (1.00) kept Peak 927 (2.78, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.33, residual support = 35.7: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 99.990% * 98.9138% (1.00 2.33 35.66) = 100.000% kept QB CYS 50 - HB2 ASP- 78 8.98 +/- 0.82 0.007% * 0.2890% (0.34 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASP- 78 10.80 +/- 1.49 0.003% * 0.3180% (0.38 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASP- 78 26.38 +/- 0.73 0.000% * 0.3484% (0.41 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASP- 78 25.64 +/- 1.36 0.000% * 0.1307% (0.15 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 928 (4.83, 2.78, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 35.7: * O T HA ASP- 78 - HB3 ASP- 78 2.74 +/- 0.18 99.837% * 98.4244% (1.00 2.31 35.66) = 99.999% kept HA LEU 80 - HB3 ASP- 78 8.98 +/- 0.80 0.135% * 0.4146% (0.49 0.02 1.93) = 0.001% HA THR 23 - HB3 ASP- 78 11.30 +/- 0.37 0.021% * 0.7389% (0.87 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 78 13.97 +/- 0.36 0.006% * 0.2906% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HB3 ASP- 78 24.29 +/- 0.44 0.000% * 0.1314% (0.15 0.02 0.02) = 0.000% Distance limit 3.39 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 = 2.33, residual support = 35.7: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.503% * 97.4302% (1.00 2.33 35.66) = 99.997% kept HB2 ASP- 76 - HB3 ASP- 78 4.58 +/- 0.74 0.497% * 0.6061% (0.73 0.02 5.29) = 0.003% HB2 ASP- 86 - HB3 ASP- 78 15.24 +/- 0.46 0.000% * 0.1652% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 78 19.28 +/- 0.43 0.000% * 0.4391% (0.53 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 22.07 +/- 1.44 0.000% * 0.5399% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 78 21.08 +/- 1.00 0.000% * 0.3133% (0.38 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 29.41 +/- 0.73 0.000% * 0.5062% (0.61 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 930 (2.78, 2.78, 41.22 ppm): 1 diagonal assignment: * HB3 ASP- 78 - HB3 ASP- 78 (1.00) kept Peak 931 (4.27, 4.27, 58.55 ppm): 1 diagonal assignment: * HA GLU- 79 - HA GLU- 79 (1.00) kept Peak 932 (2.31, 4.27, 58.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.13, residual support = 53.4: * O T HB2 GLU- 79 - HA GLU- 79 2.87 +/- 0.13 99.978% * 97.8311% (1.00 4.13 53.40) = 100.000% kept HG2 MET 92 - HA GLU- 79 15.39 +/- 2.00 0.010% * 0.4572% (0.97 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 79 14.45 +/- 0.73 0.007% * 0.2874% (0.61 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 15.96 +/- 0.80 0.004% * 0.3794% (0.80 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 21.75 +/- 0.63 0.001% * 0.4696% (0.99 0.02 0.02) = 0.000% T HG3 GLU- 36 - HA GLU- 79 26.90 +/- 0.64 0.000% * 0.4572% (0.97 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 79 28.65 +/- 2.64 0.000% * 0.1181% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 933 (2.38, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.48, residual support = 53.4: * O T QG GLU- 79 - HA GLU- 79 2.36 +/- 0.17 99.999% * 98.5838% (1.00 3.48 53.40) = 100.000% kept QG GLN 32 - HA GLU- 79 18.30 +/- 1.36 0.001% * 0.4915% (0.87 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 79 20.41 +/- 0.35 0.000% * 0.1749% (0.31 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 79 22.07 +/- 0.31 0.000% * 0.1749% (0.31 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 27.59 +/- 0.73 0.000% * 0.3208% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 28.16 +/- 0.46 0.000% * 0.2541% (0.45 0.02 0.02) = 0.000% Distance limit 2.96 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 = 4.13, residual support = 53.4: * O T HA GLU- 79 - HB2 GLU- 79 2.87 +/- 0.13 99.697% * 97.1895% (1.00 4.13 53.40) = 99.999% kept HB THR 77 - HB2 GLU- 79 7.84 +/- 0.28 0.263% * 0.3233% (0.69 0.02 0.02) = 0.001% HA SER 85 - HB2 GLU- 79 12.28 +/- 0.64 0.019% * 0.3233% (0.69 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 12.87 +/- 0.54 0.014% * 0.2855% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 16.26 +/- 0.81 0.003% * 0.4452% (0.95 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 16.19 +/- 0.70 0.003% * 0.3233% (0.69 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 21.06 +/- 0.84 0.001% * 0.3769% (0.80 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 24.47 +/- 0.61 0.000% * 0.4665% (0.99 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 30.05 +/- 2.28 0.000% * 0.2665% (0.57 0.02 0.02) = 0.000% Distance limit 3.67 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 = 3.3, residual support = 53.4: * O T QG GLU- 79 - HB2 GLU- 79 2.36 +/- 0.08 99.999% * 98.5072% (1.00 3.30 53.40) = 100.000% kept QG GLN 32 - HB2 GLU- 79 17.54 +/- 1.53 0.001% * 0.5181% (0.87 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 79 19.19 +/- 0.61 0.000% * 0.1844% (0.31 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLU- 79 20.63 +/- 0.74 0.000% * 0.1844% (0.31 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 26.58 +/- 0.94 0.000% * 0.3382% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 26.75 +/- 0.66 0.000% * 0.2678% (0.45 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 = 53.4: * O T HA GLU- 79 - QG GLU- 79 2.36 +/- 0.17 99.944% * 96.6816% (1.00 3.48 53.40) = 100.000% kept HB THR 77 - QG GLU- 79 8.76 +/- 0.23 0.042% * 0.3817% (0.69 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 11.71 +/- 0.32 0.007% * 0.3817% (0.69 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 13.34 +/- 0.74 0.004% * 0.3371% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 16.43 +/- 0.64 0.001% * 0.5257% (0.95 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 16.47 +/- 0.81 0.001% * 0.3817% (0.69 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 19.95 +/- 0.75 0.000% * 0.4450% (0.80 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 22.62 +/- 0.93 0.000% * 0.5508% (0.99 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 26.71 +/- 2.24 0.000% * 0.3146% (0.57 0.02 0.02) = 0.000% Distance limit 3.32 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 = 3.3, residual support = 53.4: * O T HB2 GLU- 79 - QG GLU- 79 2.36 +/- 0.08 99.988% * 97.2991% (1.00 3.30 53.40) = 100.000% kept HG3 GLU- 25 - QG GLU- 79 11.61 +/- 0.61 0.007% * 0.3578% (0.61 0.02 0.02) = 0.000% HG2 MET 92 - QG GLU- 79 15.32 +/- 1.72 0.003% * 0.5694% (0.97 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 15.60 +/- 0.75 0.001% * 0.4724% (0.80 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 20.50 +/- 0.76 0.000% * 0.5848% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 22.84 +/- 0.96 0.000% * 0.5694% (0.97 0.02 0.02) = 0.000% QB MET 11 - QG GLU- 79 23.84 +/- 2.34 0.000% * 0.1471% (0.25 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 = 5.13, residual support = 82.5: * T QD1 LEU 80 - HA LEU 80 2.99 +/- 0.77 99.688% * 98.1746% (0.65 5.13 82.55) = 99.999% kept QD1 LEU 73 - HA LEU 80 9.68 +/- 0.60 0.198% * 0.2017% (0.34 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 80 12.30 +/- 0.70 0.047% * 0.4938% (0.84 0.02 0.02) = 0.000% T QD2 LEU 98 - HA LEU 80 12.17 +/- 0.84 0.054% * 0.3825% (0.65 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 80 18.06 +/- 0.58 0.004% * 0.5458% (0.92 0.02 0.02) = 0.000% QD1 LEU 63 - HA LEU 80 16.21 +/- 0.47 0.008% * 0.2017% (0.34 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.07 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.13, residual support = 82.5: * O HA LEU 80 - HB2 LEU 80 2.53 +/- 0.24 98.923% * 98.8384% (1.00 5.13 82.55) = 99.997% kept HA THR 23 - HB2 LEU 80 5.82 +/- 0.67 0.836% * 0.3083% (0.80 0.02 7.22) = 0.003% HB THR 23 - HB2 LEU 80 7.84 +/- 0.72 0.123% * 0.3716% (0.97 0.02 7.22) = 0.000% HA ASP- 78 - HB2 LEU 80 8.69 +/- 0.75 0.117% * 0.1874% (0.49 0.02 1.93) = 0.000% HA ASP- 105 - HB2 LEU 80 19.79 +/- 0.96 0.001% * 0.2943% (0.76 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 944 (1.41, 1.41, 40.36 ppm): 1 diagonal assignment: * HB2 LEU 80 - HB2 LEU 80 (1.00) kept Peak 945 (0.56, 1.41, 40.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.65, residual support = 82.5: * O T QD1 LEU 80 - HB2 LEU 80 2.48 +/- 0.38 99.786% * 97.9903% (0.65 4.65 82.55) = 99.999% kept QD1 LEU 73 - HB2 LEU 80 8.09 +/- 0.66 0.151% * 0.2220% (0.34 0.02 0.02) = 0.000% T QG2 VAL 41 - HB2 LEU 80 10.46 +/- 0.74 0.026% * 0.5437% (0.84 0.02 0.02) = 0.000% T QD2 LEU 98 - HB2 LEU 80 10.35 +/- 0.90 0.032% * 0.4211% (0.65 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 80 16.20 +/- 0.88 0.002% * 0.6009% (0.92 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 LEU 80 14.41 +/- 0.86 0.004% * 0.2220% (0.34 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.02 A, kept. Peak 946 (4.81, 0.56, 25.66 ppm): 10 chemical-shift based assignments, quality = 0.627, support = 4.64, residual support = 70.9: * T HA LEU 80 - QD1 LEU 80 2.99 +/- 0.77 59.464% * 75.7917% (0.65 5.13 82.55) = 84.497% kept HA THR 23 - QD1 LEU 80 3.41 +/- 0.96 36.098% * 22.8741% (0.52 1.93 7.22) = 15.481% kept HB THR 23 - QD1 LEU 80 5.03 +/- 0.77 3.762% * 0.2850% (0.62 0.02 7.22) = 0.020% HA ASP- 78 - QD1 LEU 80 8.02 +/- 0.95 0.369% * 0.1437% (0.31 0.02 1.93) = 0.001% HA ASP- 105 - QD2 LEU 98 8.47 +/- 0.78 0.233% * 0.1293% (0.28 0.02 4.35) = 0.001% T HA LEU 80 - QD2 LEU 98 12.17 +/- 0.84 0.032% * 0.1693% (0.37 0.02 0.02) = 0.000% HB THR 23 - QD2 LEU 98 13.43 +/- 0.52 0.015% * 0.1633% (0.36 0.02 0.02) = 0.000% HA THR 23 - QD2 LEU 98 13.15 +/- 0.58 0.017% * 0.1355% (0.30 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 17.30 +/- 1.66 0.004% * 0.2257% (0.49 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 15.97 +/- 0.76 0.005% * 0.0824% (0.18 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 948 (0.56, 0.56, 25.66 ppm): 2 diagonal assignments: * QD1 LEU 80 - QD1 LEU 80 (0.42) kept QD2 LEU 98 - QD2 LEU 98 (0.24) kept Peak 949 (4.10, 4.10, 60.05 ppm): 1 diagonal assignment: * HA LYS+ 81 - HA LYS+ 81 (1.00) kept Peak 950 (1.87, 4.10, 60.05 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 100.9: * O T QB LYS+ 81 - HA LYS+ 81 2.34 +/- 0.05 99.177% * 96.6148% (1.00 4.97 100.93) = 99.997% kept HB3 GLN 90 - HA LYS+ 81 5.98 +/- 1.77 0.812% * 0.3850% (0.99 0.02 0.02) = 0.003% QB LYS+ 106 - HA LYS+ 81 14.37 +/- 0.53 0.002% * 0.3876% (1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 81 12.35 +/- 0.71 0.005% * 0.0969% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 81 15.67 +/- 0.72 0.001% * 0.1458% (0.38 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 17.57 +/- 0.56 0.001% * 0.2821% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 18.20 +/- 0.65 0.000% * 0.3244% (0.84 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 19.27 +/- 0.43 0.000% * 0.3749% (0.97 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 20.14 +/- 0.54 0.000% * 0.3483% (0.90 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 81 20.40 +/- 0.66 0.000% * 0.3369% (0.87 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 81 16.96 +/- 0.67 0.001% * 0.0599% (0.15 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 29.03 +/- 0.75 0.000% * 0.3110% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 27.40 +/- 0.81 0.000% * 0.2199% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 81 24.35 +/- 0.47 0.000% * 0.0526% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 81 29.37 +/- 0.62 0.000% * 0.0599% (0.15 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.56, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.16, residual support = 100.9: * O T QG LYS+ 81 - HA LYS+ 81 2.40 +/- 0.07 99.996% * 98.9323% (1.00 4.16 100.93) = 100.000% kept T HG2 LYS+ 106 - HA LYS+ 81 17.50 +/- 1.34 0.001% * 0.4710% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 81 14.02 +/- 0.68 0.003% * 0.1058% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 21.48 +/- 0.70 0.000% * 0.3969% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 81 19.10 +/- 0.53 0.000% * 0.0940% (0.20 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 952 (1.77, 4.10, 60.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 100.9: * T QD LYS+ 81 - HA LYS+ 81 3.91 +/- 0.42 99.854% * 98.6028% (1.00 3.44 100.93) = 99.999% kept HB VAL 43 - HA LYS+ 81 11.90 +/- 0.35 0.141% * 0.5682% (0.99 0.02 0.02) = 0.001% HB2 LYS+ 99 - HA LYS+ 81 23.37 +/- 0.57 0.003% * 0.5720% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 23.40 +/- 0.91 0.003% * 0.2570% (0.45 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.11, 4.10, 60.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 100.9: * T QE LYS+ 81 - HA LYS+ 81 3.19 +/- 0.48 99.987% * 99.8983% (1.00 3.44 100.93) = 100.000% kept HB3 TRP 49 - HA LYS+ 81 15.00 +/- 0.68 0.013% * 0.1017% (0.18 0.02 0.02) = 0.000% Distance limit 5.09 A violated in 0 structures by 0.00 A, kept. Peak 954 (4.10, 1.87, 32.96 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 100.9: * O T HA LYS+ 81 - QB LYS+ 81 2.34 +/- 0.05 99.924% * 98.6830% (1.00 4.97 100.93) = 100.000% kept T HA ARG+ 54 - HB3 PRO 52 7.90 +/- 0.07 0.068% * 0.0294% (0.07 0.02 0.02) = 0.000% HA ASN 28 - QB LYS+ 81 13.81 +/- 0.47 0.002% * 0.0695% (0.18 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 19.72 +/- 0.53 0.000% * 0.2567% (0.65 0.02 0.02) = 0.000% T HA LYS+ 81 - HB3 PRO 52 16.96 +/- 0.67 0.001% * 0.0455% (0.11 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 81 24.80 +/- 0.67 0.000% * 0.3889% (0.98 0.02 0.02) = 0.000% T HA LEU 115 - HB3 PRO 52 12.96 +/- 0.52 0.004% * 0.0070% (0.02 0.02 0.02) = 0.000% T HA LEU 115 - QB LYS+ 81 20.70 +/- 0.44 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 31.36 +/- 0.62 0.000% * 0.3032% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QB LYS+ 81 26.82 +/- 0.34 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% HA ALA 124 - HB3 PRO 52 27.99 +/- 0.39 0.000% * 0.0348% (0.09 0.02 0.02) = 0.000% T HA LYS+ 66 - HB3 PRO 52 22.89 +/- 0.47 0.000% * 0.0070% (0.02 0.02 0.02) = 0.000% HA ASN 28 - HB3 PRO 52 25.55 +/- 0.64 0.000% * 0.0080% (0.02 0.02 0.02) = 0.000% HA GLU- 36 - HB3 PRO 52 34.58 +/- 0.36 0.000% * 0.0446% (0.11 0.02 0.02) = 0.000% Distance limit 3.03 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 = 4.48, residual support = 100.9: * O T QG LYS+ 81 - QB LYS+ 81 2.10 +/- 0.02 99.987% * 98.8443% (1.00 4.48 100.93) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 81 17.62 +/- 1.15 0.000% * 0.4373% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 81 14.30 +/- 0.56 0.001% * 0.0982% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 PRO 52 9.93 +/- 0.52 0.009% * 0.0100% (0.02 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 20.87 +/- 0.66 0.000% * 0.3685% (0.84 0.02 0.02) = 0.000% T QG LYS+ 81 - HB3 PRO 52 15.29 +/- 0.69 0.001% * 0.0506% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 81 18.79 +/- 0.54 0.000% * 0.0873% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 PRO 52 13.76 +/- 0.63 0.001% * 0.0113% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HB3 PRO 52 18.36 +/- 0.86 0.000% * 0.0502% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HB3 PRO 52 28.81 +/- 0.55 0.000% * 0.0423% (0.10 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 957 (1.77, 1.87, 32.96 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 100.9: * O T QD LYS+ 81 - QB LYS+ 81 2.32 +/- 0.12 99.994% * 98.5099% (1.00 3.74 100.93) = 100.000% kept HB VAL 43 - QB LYS+ 81 12.89 +/- 0.31 0.004% * 0.5216% (0.99 0.02 0.02) = 0.000% T QD LYS+ 81 - HB3 PRO 52 15.26 +/- 1.19 0.002% * 0.0604% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 22.94 +/- 0.49 0.000% * 0.5251% (1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 PRO 52 16.81 +/- 0.23 0.001% * 0.0598% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 22.66 +/- 0.86 0.000% * 0.2359% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 52 26.52 +/- 0.48 0.000% * 0.0602% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 PRO 52 23.39 +/- 0.87 0.000% * 0.0271% (0.05 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 = 100.9: * QE LYS+ 81 - QB LYS+ 81 2.30 +/- 0.37 99.950% * 99.8347% (1.00 3.74 100.93) = 100.000% kept HB3 TRP 49 - HB3 PRO 52 8.92 +/- 0.10 0.044% * 0.0107% (0.02 0.02 3.50) = 0.000% HB3 TRP 49 - QB LYS+ 81 13.84 +/- 0.71 0.003% * 0.0934% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HB3 PRO 52 14.27 +/- 1.57 0.003% * 0.0612% (0.11 0.02 0.02) = 0.000% Distance limit 4.91 A violated in 0 structures by 0.00 A, kept. Peak 959 (4.10, 1.56, 25.02 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.16, residual support = 100.9: * O T HA LYS+ 81 - QG LYS+ 81 2.40 +/- 0.07 99.889% * 97.3885% (1.00 4.16 100.93) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.54 +/- 0.38 0.053% * 0.2195% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 33 9.35 +/- 0.38 0.029% * 0.0392% (0.08 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 106 10.08 +/- 0.78 0.021% * 0.0159% (0.03 0.02 0.02) = 0.000% HA ASN 28 - QG LYS+ 81 13.78 +/- 0.53 0.003% * 0.0819% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 18.08 +/- 0.49 0.001% * 0.3026% (0.65 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 17.50 +/- 1.34 0.001% * 0.1029% (0.22 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 21.48 +/- 0.70 0.000% * 0.2240% (0.48 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 18.39 +/- 0.78 0.001% * 0.0787% (0.17 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 24.78 +/- 0.69 0.000% * 0.4585% (0.98 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 23.00 +/- 1.73 0.000% * 0.1712% (0.37 0.02 0.02) = 0.000% HA LEU 115 - QG LYS+ 81 20.03 +/- 0.46 0.000% * 0.0722% (0.15 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 21.47 +/- 1.34 0.000% * 0.1009% (0.22 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 33 18.06 +/- 1.11 0.001% * 0.0346% (0.07 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 106 16.76 +/- 1.55 0.001% * 0.0180% (0.04 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 21.14 +/- 0.96 0.000% * 0.0666% (0.14 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 30.74 +/- 0.67 0.000% * 0.3575% (0.76 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 26.85 +/- 0.72 0.000% * 0.1449% (0.31 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 106 19.61 +/- 0.99 0.000% * 0.0159% (0.03 0.02 0.02) = 0.000% HA LYS+ 66 - QG LYS+ 81 25.59 +/- 0.36 0.000% * 0.0722% (0.15 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 33 23.21 +/- 1.04 0.000% * 0.0346% (0.07 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.79, support = 4.85, residual support = 118.6: * O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.02 44.561% * 52.5288% (1.00 4.48 100.93) = 64.993% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.23 +/- 0.02 30.605% * 30.7590% (0.46 5.68 158.44) = 26.139% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.34 +/- 0.14 24.126% * 13.2366% (0.22 5.14 130.53) = 8.867% kept HB3 GLN 90 - QG LYS+ 81 6.64 +/- 1.63 0.081% * 0.2324% (0.99 0.02 0.02) = 0.001% HB ILE 103 - HG2 LYS+ 106 5.13 +/- 0.93 0.383% * 0.0431% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 6.11 +/- 0.91 0.128% * 0.0421% (0.18 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 5.85 +/- 0.40 0.106% * 0.0463% (0.20 0.02 20.76) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 10.38 +/- 1.14 0.004% * 0.0636% (0.27 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 11.78 +/- 0.82 0.002% * 0.0585% (0.25 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.71 +/- 0.55 0.000% * 0.2340% (1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.29 +/- 0.53 0.000% * 0.1703% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.05 +/- 1.23 0.000% * 0.0899% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 14.98 +/- 0.68 0.000% * 0.0880% (0.38 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.15 +/- 0.38 0.000% * 0.2263% (0.97 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 17.84 +/- 0.55 0.000% * 0.2034% (0.87 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 18.57 +/- 0.67 0.000% * 0.1959% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 15.33 +/- 1.13 0.000% * 0.0511% (0.22 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 17.36 +/- 0.88 0.000% * 0.1120% (0.48 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.97 +/- 0.93 0.000% * 0.0375% (0.16 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 19.87 +/- 0.52 0.000% * 0.2103% (0.90 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 17.77 +/- 1.09 0.000% * 0.1007% (0.43 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.82 +/- 0.82 0.000% * 0.0938% (0.40 0.02 0.02) = 0.000% T HB3 PRO 52 - QG LYS+ 81 15.29 +/- 0.69 0.000% * 0.0362% (0.15 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 17.62 +/- 1.15 0.000% * 0.0516% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 14.39 +/- 1.24 0.001% * 0.0129% (0.05 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.87 +/- 0.66 0.000% * 0.1123% (0.48 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.60 +/- 1.39 0.000% * 0.0498% (0.21 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.77 +/- 1.67 0.000% * 0.0194% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.81 +/- 1.52 0.000% * 0.0292% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 20.94 +/- 1.69 0.000% * 0.0413% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 24.75 +/- 1.24 0.000% * 0.1113% (0.47 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 26.97 +/- 0.63 0.000% * 0.1878% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 26.18 +/- 0.72 0.000% * 0.1328% (0.57 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.40 +/- 0.78 0.000% * 0.0815% (0.35 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 106 16.74 +/- 0.72 0.000% * 0.0080% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 22.75 +/- 0.81 0.000% * 0.0448% (0.19 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 22.28 +/- 0.43 0.000% * 0.0317% (0.14 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 106 18.36 +/- 0.86 0.000% * 0.0080% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 28.37 +/- 0.85 0.000% * 0.0974% (0.42 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.02 +/- 0.85 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 33 23.67 +/- 1.74 0.000% * 0.0173% (0.07 0.02 0.02) = 0.000% HG LEU 123 - QG LYS+ 81 27.57 +/- 0.57 0.000% * 0.0362% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 26.49 +/- 0.58 0.000% * 0.0280% (0.12 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.62 +/- 0.87 0.000% * 0.0152% (0.06 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 33 28.81 +/- 0.55 0.000% * 0.0173% (0.07 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 961 (1.56, 1.56, 25.02 ppm): 3 diagonal assignments: * QG LYS+ 81 - QG LYS+ 81 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.40) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.22) kept Peak 962 (1.77, 1.56, 25.02 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.7, residual support = 100.9: * O T QD LYS+ 81 - QG LYS+ 81 2.05 +/- 0.01 99.971% * 97.4477% (1.00 3.70 100.93) = 100.000% kept HB VAL 43 - HG2 LYS+ 106 9.61 +/- 1.44 0.018% * 0.1150% (0.22 0.02 0.02) = 0.000% HB VAL 43 - QG LYS+ 81 12.28 +/- 0.32 0.002% * 0.5227% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 10.96 +/- 0.74 0.005% * 0.1158% (0.22 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 13.31 +/- 0.62 0.001% * 0.2503% (0.47 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 13.69 +/- 1.16 0.001% * 0.2520% (0.48 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 14.04 +/- 0.97 0.001% * 0.1132% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 22.88 +/- 0.58 0.000% * 0.5262% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 21.03 +/- 0.93 0.000% * 0.2365% (0.45 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 18.92 +/- 1.08 0.000% * 0.1160% (0.22 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 22.12 +/- 0.63 0.000% * 0.2525% (0.48 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 23.57 +/- 1.18 0.000% * 0.0520% (0.10 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 963 (3.11, 1.56, 25.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.7, residual support = 100.9: * O QE LYS+ 81 - QG LYS+ 81 2.26 +/- 0.12 99.995% * 99.4637% (1.00 3.70 100.93) = 100.000% kept HB3 TRP 49 - QG LYS+ 81 12.28 +/- 0.62 0.004% * 0.0943% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 106 17.63 +/- 1.43 0.001% * 0.1184% (0.22 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 21.59 +/- 0.90 0.000% * 0.2577% (0.48 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 106 24.03 +/- 1.09 0.000% * 0.0207% (0.04 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 33 29.83 +/- 0.54 0.000% * 0.0451% (0.08 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.10, 1.77, 29.62 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 100.9: * T HA LYS+ 81 - QD LYS+ 81 3.91 +/- 0.42 99.955% * 98.3559% (1.00 3.44 100.93) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 18.44 +/- 0.91 0.010% * 0.3699% (0.65 0.02 0.02) = 0.000% HA ASN 28 - QD LYS+ 81 15.62 +/- 0.49 0.028% * 0.1001% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 26.60 +/- 0.59 0.001% * 0.5605% (0.98 0.02 0.02) = 0.000% HA LEU 115 - QD LYS+ 81 20.94 +/- 0.91 0.005% * 0.0882% (0.15 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 32.11 +/- 0.58 0.000% * 0.4370% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QD LYS+ 81 26.97 +/- 0.62 0.001% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 4.33 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 = 100.9: * O T QB LYS+ 81 - QD LYS+ 81 2.32 +/- 0.12 99.630% * 95.5514% (1.00 3.74 100.93) = 99.998% kept HB3 GLN 90 - QD LYS+ 81 6.80 +/- 1.45 0.356% * 0.5059% (0.99 0.02 0.02) = 0.002% HB2 MET 92 - QD LYS+ 81 11.89 +/- 1.30 0.008% * 0.1273% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 81 15.73 +/- 0.69 0.001% * 0.5093% (1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 16.88 +/- 1.00 0.001% * 0.3707% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 17.99 +/- 0.93 0.001% * 0.4428% (0.87 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 81 16.85 +/- 0.66 0.001% * 0.1916% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 19.82 +/- 0.40 0.000% * 0.4926% (0.97 0.02 0.02) = 0.000% T HB3 PRO 52 - QD LYS+ 81 15.26 +/- 1.19 0.002% * 0.0788% (0.15 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 19.89 +/- 0.69 0.000% * 0.4264% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 21.19 +/- 0.83 0.000% * 0.4578% (0.90 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 28.57 +/- 0.66 0.000% * 0.4087% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 27.97 +/- 0.64 0.000% * 0.2890% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 81 23.11 +/- 0.90 0.000% * 0.0691% (0.14 0.02 0.02) = 0.000% HG LEU 123 - QD LYS+ 81 28.75 +/- 0.74 0.000% * 0.0788% (0.15 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.7, residual support = 100.9: * O T QG LYS+ 81 - QD LYS+ 81 2.05 +/- 0.01 99.998% * 98.7985% (1.00 3.70 100.93) = 100.000% kept HD3 LYS+ 74 - QD LYS+ 81 13.65 +/- 0.71 0.001% * 0.1190% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QD LYS+ 81 18.92 +/- 1.08 0.000% * 0.5300% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 22.12 +/- 0.63 0.000% * 0.4466% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 81 18.90 +/- 1.06 0.000% * 0.1058% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 967 (1.77, 1.77, 29.62 ppm): 1 diagonal assignment: * QD LYS+ 81 - QD LYS+ 81 (1.00) kept Peak 968 (3.11, 1.77, 29.62 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 100.9: * O QE LYS+ 81 - QD LYS+ 81 2.09 +/- 0.02 99.996% * 99.8834% (1.00 3.00 100.93) = 100.000% kept HB3 TRP 49 - QD LYS+ 81 11.68 +/- 0.95 0.004% * 0.1166% (0.18 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 969 (4.10, 3.11, 42.12 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 100.9: * T HA LYS+ 81 - QE LYS+ 81 3.19 +/- 0.48 99.979% * 98.3559% (1.00 3.44 100.93) = 100.000% kept HA ARG+ 54 - QE LYS+ 81 17.64 +/- 1.09 0.004% * 0.3699% (0.65 0.02 0.02) = 0.000% HA ASN 28 - QE LYS+ 81 15.14 +/- 0.83 0.014% * 0.1001% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 26.01 +/- 0.95 0.000% * 0.5605% (0.98 0.02 0.02) = 0.000% HA LEU 115 - QE LYS+ 81 19.64 +/- 1.27 0.002% * 0.0882% (0.15 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 30.89 +/- 0.91 0.000% * 0.4370% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QE LYS+ 81 25.98 +/- 0.77 0.000% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 973 (3.11, 3.11, 42.12 ppm): 1 diagonal assignment: * QE LYS+ 81 - QE LYS+ 81 (1.00) kept Peak 974 (4.20, 4.20, 61.23 ppm): 2 diagonal assignments: * HA SER 82 - HA SER 82 (1.00) kept HA GLU- 25 - HA GLU- 25 (0.20) kept Peak 975 (3.99, 4.20, 61.23 ppm): 20 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 33.4: * O T HB2 SER 82 - HA SER 82 2.77 +/- 0.02 98.626% * 94.1983% (0.95 2.96 33.45) = 99.997% kept HA GLU- 29 - HA GLU- 25 5.83 +/- 0.24 1.180% * 0.1892% (0.28 0.02 0.30) = 0.002% HA ALA 88 - HA SER 82 9.05 +/- 0.15 0.083% * 0.5147% (0.76 0.02 0.02) = 0.000% T HB2 SER 82 - HA GLU- 25 10.05 +/- 0.79 0.051% * 0.2064% (0.31 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 10.30 +/- 0.42 0.039% * 0.1584% (0.24 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 15.56 +/- 0.90 0.003% * 0.6371% (0.95 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 13.06 +/- 0.25 0.009% * 0.1584% (0.24 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 16.88 +/- 0.62 0.002% * 0.5842% (0.87 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 19.40 +/- 0.70 0.001% * 0.4891% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 17.09 +/- 0.36 0.002% * 0.1957% (0.29 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 19.65 +/- 0.49 0.001% * 0.3543% (0.53 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 21.86 +/- 0.48 0.000% * 0.6040% (0.90 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 17.77 +/- 0.33 0.001% * 0.1667% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 22.85 +/- 0.59 0.000% * 0.4891% (0.73 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 20.36 +/- 0.57 0.001% * 0.2064% (0.31 0.02 0.02) = 0.000% T HA VAL 70 - HA GLU- 25 19.40 +/- 0.45 0.001% * 0.0897% (0.13 0.02 0.02) = 0.000% T HA VAL 70 - HA SER 82 25.08 +/- 0.56 0.000% * 0.2769% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HA SER 82 28.56 +/- 0.42 0.000% * 0.2769% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 25.11 +/- 0.59 0.000% * 0.1148% (0.17 0.02 0.02) = 0.000% HA GLN 116 - HA GLU- 25 30.73 +/- 0.35 0.000% * 0.0897% (0.13 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.85, 4.20, 61.23 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 33.5: * O T HB3 SER 82 - HA SER 82 2.90 +/- 0.21 99.702% * 93.7438% (1.00 2.00 33.45) = 99.999% kept T HB3 SER 82 - HA GLU- 25 9.29 +/- 0.90 0.121% * 0.3037% (0.32 0.02 0.02) = 0.000% HA ILE 89 - HA SER 82 10.68 +/- 0.34 0.042% * 0.6439% (0.69 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 9.00 +/- 0.27 0.121% * 0.1719% (0.18 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 18.60 +/- 0.51 0.002% * 0.5307% (0.57 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 17.01 +/- 0.59 0.003% * 0.2536% (0.27 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 16.60 +/- 0.26 0.003% * 0.2086% (0.22 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 20.27 +/- 0.60 0.001% * 0.6064% (0.65 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 17.98 +/- 0.40 0.002% * 0.2086% (0.22 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 20.36 +/- 2.66 0.001% * 0.2634% (0.28 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 24.05 +/- 0.66 0.000% * 0.7830% (0.84 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 24.93 +/- 0.70 0.000% * 0.6439% (0.69 0.02 0.02) = 0.000% T HB2 CYS 53 - HA SER 82 21.01 +/- 0.58 0.001% * 0.1855% (0.20 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 28.33 +/- 2.12 0.000% * 0.8132% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA SER 82 24.34 +/- 0.41 0.000% * 0.2893% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 26.29 +/- 0.63 0.000% * 0.1964% (0.21 0.02 0.02) = 0.000% T HB2 CYS 53 - HA GLU- 25 24.17 +/- 0.64 0.000% * 0.0601% (0.06 0.02 0.02) = 0.000% HB THR 118 - HA GLU- 25 26.49 +/- 0.37 0.000% * 0.0937% (0.10 0.02 0.02) = 0.000% Distance limit 3.34 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 2.77 +/- 0.02 99.881% * 97.6118% (0.95 2.96 33.45) = 100.000% kept T HA GLU- 25 - HB2 SER 82 10.05 +/- 0.79 0.051% * 0.4004% (0.57 0.02 0.02) = 0.000% HA CYS 53 - HA SER 48 10.48 +/- 0.23 0.035% * 0.0635% (0.09 0.02 0.02) = 0.000% HA ILE 19 - HA VAL 70 12.04 +/- 0.37 0.015% * 0.0860% (0.12 0.02 0.02) = 0.000% T HA SER 82 - HA SER 48 15.56 +/- 0.90 0.003% * 0.3625% (0.52 0.02 0.02) = 0.000% HA ASP- 62 - HA VAL 70 13.25 +/- 0.25 0.008% * 0.0637% (0.09 0.02 0.02) = 0.000% HA ILE 19 - HA SER 48 16.90 +/- 0.72 0.002% * 0.1360% (0.19 0.02 0.02) = 0.000% HA ILE 19 - HB2 SER 82 19.44 +/- 0.69 0.001% * 0.2478% (0.36 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 20.36 +/- 0.57 0.001% * 0.2199% (0.32 0.02 0.02) = 0.000% T HA GLU- 25 - HA VAL 70 19.40 +/- 0.45 0.001% * 0.1390% (0.20 0.02 0.02) = 0.000% HA ASP- 62 - HA SER 48 20.70 +/- 0.55 0.001% * 0.1008% (0.14 0.02 0.02) = 0.000% HA CYS 53 - HB2 SER 82 21.60 +/- 0.56 0.000% * 0.1156% (0.17 0.02 0.02) = 0.000% T HA SER 82 - HA VAL 70 25.08 +/- 0.56 0.000% * 0.2292% (0.33 0.02 0.02) = 0.000% HA CYS 53 - HA VAL 70 20.64 +/- 0.25 0.001% * 0.0401% (0.06 0.02 0.02) = 0.000% HA ASP- 62 - HB2 SER 82 28.52 +/- 0.61 0.000% * 0.1836% (0.26 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.99, 3.99, 61.93 ppm): 3 diagonal assignments: * HB2 SER 82 - HB2 SER 82 (0.89) kept HA SER 48 - HA SER 48 (0.49) kept HA VAL 70 - HA VAL 70 (0.14) kept Peak 979 (3.85, 3.99, 61.93 ppm): 27 chemical-shift based assignments, quality = 0.946, support = 2.37, residual support = 33.5: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.484% * 92.2217% (0.95 2.37 33.45) = 99.999% kept HB THR 39 - HA VAL 70 4.44 +/- 0.46 0.476% * 0.2258% (0.27 0.02 0.02) = 0.001% T HB3 SER 37 - HA VAL 70 7.49 +/- 0.41 0.017% * 0.1857% (0.23 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 48 8.22 +/- 0.23 0.009% * 0.2765% (0.34 0.02 0.02) = 0.000% T QB SER 13 - HA VAL 70 14.29 +/- 2.74 0.004% * 0.2345% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HA SER 48 8.84 +/- 0.39 0.006% * 0.0846% (0.10 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 12.57 +/- 0.30 0.001% * 0.5348% (0.65 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 12.93 +/- 1.30 0.001% * 0.2936% (0.36 0.02 0.02) = 0.000% HA GLN 30 - HA VAL 70 11.57 +/- 0.37 0.001% * 0.1530% (0.19 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 16.50 +/- 0.85 0.000% * 0.4275% (0.52 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 17.26 +/- 0.66 0.000% * 0.4408% (0.54 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 21.19 +/- 0.69 0.000% * 0.5036% (0.61 0.02 0.02) = 0.000% HB THR 118 - HA VAL 70 16.07 +/- 0.41 0.000% * 0.0834% (0.10 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 23.57 +/- 0.76 0.000% * 0.6503% (0.79 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 24.22 +/- 0.81 0.000% * 0.5348% (0.65 0.02 0.02) = 0.000% HA ILE 89 - HA VAL 70 21.13 +/- 0.45 0.000% * 0.1857% (0.23 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 22.14 +/- 0.72 0.000% * 0.2420% (0.29 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 26.96 +/- 2.08 0.000% * 0.6753% (0.82 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 SER 82 21.44 +/- 0.66 0.000% * 0.1541% (0.19 0.02 0.02) = 0.000% T HB3 SER 82 - HA VAL 70 23.88 +/- 0.95 0.000% * 0.2703% (0.33 0.02 0.02) = 0.000% HB THR 118 - HA SER 48 21.17 +/- 0.34 0.000% * 0.1319% (0.16 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 25.45 +/- 1.31 0.000% * 0.3708% (0.45 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 26.23 +/- 0.49 0.000% * 0.3570% (0.43 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 82 25.60 +/- 0.45 0.000% * 0.2403% (0.29 0.02 0.02) = 0.000% HB2 CYS 53 - HA VAL 70 21.18 +/- 0.38 0.000% * 0.0535% (0.07 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 28.25 +/- 0.57 0.000% * 0.2936% (0.36 0.02 0.02) = 0.000% T HD3 PRO 52 - HA VAL 70 26.08 +/- 0.50 0.000% * 0.1749% (0.21 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.20, 3.85, 61.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 33.5: * O T HA SER 82 - HB3 SER 82 2.90 +/- 0.21 99.877% * 98.5853% (1.00 2.00 33.45) = 99.999% kept T HA GLU- 25 - HB3 SER 82 9.29 +/- 0.90 0.121% * 0.5980% (0.61 0.02 0.02) = 0.001% HA ILE 19 - HB3 SER 82 19.27 +/- 0.87 0.001% * 0.3700% (0.38 0.02 0.02) = 0.000% T HA CYS 53 - HB3 SER 82 21.82 +/- 0.57 0.001% * 0.1727% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HB3 SER 82 28.22 +/- 0.79 0.000% * 0.2741% (0.28 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 981 (3.99, 3.85, 61.93 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.37, residual support = 33.5: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.998% * 94.6971% (0.95 2.37 33.45) = 100.000% kept HA ALA 88 - HB3 SER 82 10.97 +/- 0.12 0.002% * 0.6458% (0.76 0.02 0.02) = 0.000% HA GLU- 29 - HB3 SER 82 14.37 +/- 0.95 0.000% * 0.7330% (0.87 0.02 0.02) = 0.000% T HA SER 48 - HB3 SER 82 16.50 +/- 0.85 0.000% * 0.7994% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 17.22 +/- 1.02 0.000% * 0.6137% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 20.81 +/- 0.84 0.000% * 0.7579% (0.90 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 20.67 +/- 0.97 0.000% * 0.6137% (0.73 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 21.01 +/- 0.52 0.000% * 0.4446% (0.53 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 82 23.88 +/- 0.95 0.000% * 0.3474% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 82 29.31 +/- 0.60 0.000% * 0.3474% (0.41 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 982 (3.85, 3.85, 61.93 ppm): 1 diagonal assignment: * HB3 SER 82 - HB3 SER 82 (1.00) kept Peak 983 (3.81, 3.81, 65.84 ppm): 1 diagonal assignment: * HA VAL 83 - HA VAL 83 (1.00) kept Peak 984 (1.66, 3.81, 65.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.3: * O T HB VAL 83 - HA VAL 83 3.00 +/- 0.02 99.979% * 97.0068% (0.90 3.97 87.33) = 100.000% kept T HD2 LYS+ 74 - HA VAL 83 15.62 +/- 1.14 0.006% * 0.4166% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HA VAL 83 15.34 +/- 1.41 0.007% * 0.2046% (0.38 0.02 0.02) = 0.000% T QD LYS+ 38 - HA VAL 83 20.86 +/- 0.97 0.001% * 0.4166% (0.76 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 19.13 +/- 0.53 0.002% * 0.2444% (0.45 0.02 0.02) = 0.000% QD LYS+ 33 - HA VAL 83 17.68 +/- 0.86 0.003% * 0.1079% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 23.26 +/- 0.78 0.000% * 0.5261% (0.97 0.02 0.02) = 0.000% HG3 PRO 93 - HA VAL 83 18.36 +/- 0.48 0.002% * 0.1214% (0.22 0.02 0.02) = 0.000% T QD LYS+ 65 - HA VAL 83 24.25 +/- 0.97 0.000% * 0.5157% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA VAL 83 23.07 +/- 0.63 0.000% * 0.2241% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA VAL 83 29.12 +/- 0.76 0.000% * 0.1079% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - HA VAL 83 30.13 +/- 1.07 0.000% * 0.1079% (0.20 0.02 0.02) = 0.000% Distance limit 3.75 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 = 4.22, residual support = 87.3: * O T QG1 VAL 83 - HA VAL 83 2.30 +/- 0.07 99.164% * 98.0689% (0.87 4.22 87.33) = 99.996% kept QD2 LEU 80 - HA VAL 83 5.97 +/- 0.98 0.769% * 0.4293% (0.80 0.02 0.02) = 0.003% QG2 ILE 89 - HA VAL 83 8.15 +/- 0.17 0.050% * 0.1337% (0.25 0.02 0.02) = 0.000% QD1 LEU 73 - HA VAL 83 9.90 +/- 0.38 0.016% * 0.2204% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 83 17.31 +/- 0.85 0.001% * 0.5174% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 83 15.73 +/- 0.46 0.001% * 0.2204% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 19.98 +/- 0.49 0.000% * 0.4098% (0.76 0.02 0.02) = 0.000% Distance limit 2.94 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 = 4.46, residual support = 87.3: * O T QG2 VAL 83 - HA VAL 83 2.53 +/- 0.13 99.830% * 99.2773% (1.00 4.46 87.33) = 99.999% kept QD1 ILE 89 - HA VAL 83 7.89 +/- 0.30 0.122% * 0.3994% (0.90 0.02 0.02) = 0.000% QD2 LEU 31 - HA VAL 83 9.36 +/- 0.82 0.049% * 0.3234% (0.73 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 987 (3.81, 1.66, 32.03 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 87.3: * O T HA VAL 83 - HB VAL 83 3.00 +/- 0.02 99.994% * 98.6893% (0.90 3.97 87.33) = 100.000% kept T HA GLU- 100 - HB VAL 83 18.95 +/- 0.73 0.002% * 0.4963% (0.89 0.02 0.02) = 0.000% HB2 CYS 53 - HB VAL 83 18.10 +/- 0.68 0.002% * 0.2230% (0.40 0.02 0.02) = 0.000% T HD2 PRO 58 - HB VAL 83 22.45 +/- 0.59 0.001% * 0.4930% (0.89 0.02 0.02) = 0.000% T HA LYS+ 38 - HB VAL 83 19.96 +/- 0.84 0.001% * 0.0984% (0.18 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.777, support = 4.29, residual support = 87.3: * O T QG1 VAL 83 - HB VAL 83 2.13 +/- 0.01 87.925% * 98.1017% (0.78 4.29 87.33) = 99.941% kept QD2 LEU 80 - HB VAL 83 3.72 +/- 0.82 11.997% * 0.4220% (0.72 0.02 0.02) = 0.059% QG2 ILE 89 - HB VAL 83 7.36 +/- 0.19 0.052% * 0.1314% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB VAL 83 8.33 +/- 0.38 0.025% * 0.2167% (0.37 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 83 14.60 +/- 0.42 0.001% * 0.2167% (0.37 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 83 17.37 +/- 0.86 0.000% * 0.5087% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 19.05 +/- 0.46 0.000% * 0.4028% (0.69 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 990 (0.08, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.52, residual support = 87.3: * O T QG2 VAL 83 - HB VAL 83 2.13 +/- 0.01 99.917% * 99.2867% (0.90 4.52 87.33) = 100.000% kept QD1 ILE 89 - HB VAL 83 7.51 +/- 0.30 0.054% * 0.3942% (0.80 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 8.55 +/- 0.77 0.029% * 0.3191% (0.65 0.02 0.02) = 0.000% Distance limit 3.09 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 = 4.22, residual support = 87.3: * O T HA VAL 83 - QG1 VAL 83 2.30 +/- 0.07 99.997% * 98.7657% (0.87 4.22 87.33) = 100.000% kept HA GLU- 100 - QG1 VAL 83 15.06 +/- 0.74 0.001% * 0.4674% (0.87 0.02 0.02) = 0.000% HB2 CYS 53 - QG1 VAL 83 16.94 +/- 0.65 0.001% * 0.2100% (0.39 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 20.42 +/- 0.61 0.000% * 0.4643% (0.86 0.02 0.02) = 0.000% HA LYS+ 38 - QG1 VAL 83 15.90 +/- 0.73 0.001% * 0.0927% (0.17 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 992 (1.66, 0.60, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.778, support = 4.29, residual support = 87.3: * O T HB VAL 83 - QG1 VAL 83 2.13 +/- 0.01 99.991% * 97.2260% (0.78 4.29 87.33) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 12.27 +/- 0.96 0.003% * 0.3861% (0.66 0.02 0.02) = 0.000% QD LYS+ 102 - QG1 VAL 83 13.37 +/- 1.22 0.002% * 0.1896% (0.33 0.02 0.02) = 0.000% QD LYS+ 33 - QG1 VAL 83 13.14 +/- 0.86 0.002% * 0.1000% (0.17 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 16.69 +/- 0.77 0.000% * 0.3861% (0.66 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 15.88 +/- 0.56 0.001% * 0.2265% (0.39 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 19.45 +/- 0.95 0.000% * 0.4779% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 19.90 +/- 0.73 0.000% * 0.4876% (0.84 0.02 0.02) = 0.000% HG3 PRO 93 - QG1 VAL 83 15.97 +/- 0.52 0.001% * 0.1125% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 83 20.71 +/- 0.53 0.000% * 0.2077% (0.36 0.02 0.02) = 0.000% HB2 LEU 123 - QG1 VAL 83 24.49 +/- 0.70 0.000% * 0.1000% (0.17 0.02 0.02) = 0.000% HB3 LEU 123 - QG1 VAL 83 25.25 +/- 0.98 0.000% * 0.1000% (0.17 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 993 (0.60, 0.60, 22.78 ppm): 1 diagonal assignment: * QG1 VAL 83 - QG1 VAL 83 (0.75) kept Peak 994 (0.08, 0.60, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.79, residual support = 87.3: * O T QG2 VAL 83 - QG1 VAL 83 2.08 +/- 0.03 99.832% * 99.3267% (0.87 4.79 87.33) = 99.999% kept QD2 LEU 31 - QG1 VAL 83 6.73 +/- 0.79 0.121% * 0.3012% (0.63 0.02 0.02) = 0.000% T QD1 ILE 89 - QG1 VAL 83 7.52 +/- 0.30 0.048% * 0.3720% (0.78 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 995 (3.81, 0.08, 20.84 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 87.3: * O T HA VAL 83 - QG2 VAL 83 2.53 +/- 0.13 99.990% * 98.8318% (1.00 4.46 87.33) = 100.000% kept HA GLU- 100 - QG2 VAL 83 13.90 +/- 0.61 0.004% * 0.4423% (1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QG2 VAL 83 15.14 +/- 0.75 0.003% * 0.1987% (0.45 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 18.30 +/- 0.68 0.001% * 0.4394% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - QG2 VAL 83 14.88 +/- 0.71 0.003% * 0.0877% (0.20 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 996 (1.66, 0.08, 20.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 4.52, residual support = 87.3: * O T HB VAL 83 - QG2 VAL 83 2.13 +/- 0.01 99.981% * 97.3615% (0.90 4.52 87.33) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 10.72 +/- 1.11 0.008% * 0.3673% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - QG2 VAL 83 12.03 +/- 1.16 0.004% * 0.1804% (0.38 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 14.28 +/- 0.62 0.001% * 0.2154% (0.45 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 15.88 +/- 0.79 0.001% * 0.3673% (0.76 0.02 0.02) = 0.000% QD LYS+ 33 - QG2 VAL 83 12.83 +/- 0.62 0.002% * 0.0951% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 17.45 +/- 0.67 0.000% * 0.4638% (0.97 0.02 0.02) = 0.000% HG3 PRO 93 - QG2 VAL 83 13.88 +/- 0.61 0.001% * 0.1070% (0.22 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 17.93 +/- 0.90 0.000% * 0.4546% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG2 VAL 83 18.31 +/- 0.57 0.000% * 0.1976% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - QG2 VAL 83 22.11 +/- 0.66 0.000% * 0.0951% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - QG2 VAL 83 22.89 +/- 0.92 0.000% * 0.0951% (0.20 0.02 0.02) = 0.000% Distance limit 3.12 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 = 4.79, residual support = 87.3: * O T QG1 VAL 83 - QG2 VAL 83 2.08 +/- 0.03 97.322% * 98.2955% (0.87 4.79 87.33) = 99.990% kept QD2 LEU 80 - QG2 VAL 83 4.30 +/- 0.62 2.286% * 0.3790% (0.80 0.02 0.02) = 0.009% QD1 LEU 73 - QG2 VAL 83 6.13 +/- 0.33 0.161% * 0.1946% (0.41 0.02 0.02) = 0.000% T QG2 ILE 89 - QG2 VAL 83 5.78 +/- 0.26 0.224% * 0.1180% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - QG2 VAL 83 12.87 +/- 0.73 0.002% * 0.4567% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - QG2 VAL 83 11.17 +/- 0.46 0.004% * 0.1946% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 15.03 +/- 0.51 0.001% * 0.3617% (0.76 0.02 0.02) = 0.000% Distance limit 2.76 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 = 2.69, residual support = 17.2: * O T QB ALA 84 - HA ALA 84 2.12 +/- 0.01 99.587% * 93.8857% (0.93 2.69 17.25) = 99.998% kept HB3 LEU 80 - HA ALA 84 5.61 +/- 0.80 0.392% * 0.5261% (0.70 0.02 0.02) = 0.002% HG LEU 98 - HA ALA 84 11.88 +/- 0.90 0.003% * 0.7229% (0.96 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 12.05 +/- 0.42 0.003% * 0.6688% (0.89 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 84 12.20 +/- 0.39 0.003% * 0.6854% (0.91 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 84 10.98 +/- 0.66 0.006% * 0.1613% (0.21 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 13.06 +/- 0.50 0.002% * 0.4102% (0.55 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 84 12.98 +/- 1.24 0.002% * 0.2979% (0.40 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 16.97 +/- 0.56 0.000% * 0.6052% (0.81 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 16.52 +/- 0.73 0.000% * 0.3527% (0.47 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 84 14.47 +/- 0.36 0.001% * 0.1269% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 84 18.33 +/- 0.86 0.000% * 0.1807% (0.24 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 24.47 +/- 0.60 0.000% * 0.7181% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 84 19.51 +/- 0.42 0.000% * 0.1807% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 84 21.37 +/- 0.49 0.000% * 0.2236% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 84 22.31 +/- 0.86 0.000% * 0.1269% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 84 22.65 +/- 0.86 0.000% * 0.1269% (0.17 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1001 (3.68, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.931, support = 2.69, residual support = 17.2: * O T HA ALA 84 - QB ALA 84 2.12 +/- 0.01 99.991% * 97.1429% (0.93 2.69 17.25) = 100.000% kept HA2 GLY 109 - QB ALA 84 10.72 +/- 0.56 0.006% * 0.6262% (0.81 0.02 0.02) = 0.000% HB2 TRP 49 - QB ALA 84 13.29 +/- 0.42 0.002% * 0.7480% (0.96 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 17.04 +/- 0.32 0.000% * 0.7480% (0.96 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 17.71 +/- 0.29 0.000% * 0.7348% (0.95 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1002 (1.35, 1.35, 18.25 ppm): 1 diagonal assignment: * QB ALA 84 - QB ALA 84 (0.93) kept Peak 1003 (4.28, 4.28, 61.37 ppm): 1 diagonal assignment: * HA SER 85 - HA SER 85 (1.00) kept Peak 1004 (3.96, 4.28, 61.37 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 16.1: * O T QB SER 85 - HA SER 85 2.41 +/- 0.09 89.541% * 94.1228% (1.00 1.93 16.06) = 99.966% kept HA ALA 88 - HA SER 85 3.46 +/- 0.10 10.426% * 0.2708% (0.28 0.02 0.02) = 0.033% HB THR 94 - HA SER 85 9.53 +/- 0.35 0.025% * 0.4740% (0.49 0.02 0.02) = 0.000% T QB SER 48 - HA SER 85 12.71 +/- 1.13 0.005% * 0.5907% (0.61 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 16.85 +/- 0.26 0.001% * 0.4740% (0.49 0.02 0.02) = 0.000% HA SER 48 - HA SER 85 14.95 +/- 1.05 0.002% * 0.1318% (0.14 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 85 20.60 +/- 0.32 0.000% * 0.3322% (0.34 0.02 0.02) = 0.000% HA GLN 32 - HA SER 85 20.73 +/- 0.49 0.000% * 0.3006% (0.31 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 27.04 +/- 0.45 0.000% * 0.9652% (0.99 0.02 0.02) = 0.000% T QB SER 117 - HA SER 85 20.69 +/- 0.52 0.000% * 0.1503% (0.15 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 27.49 +/- 0.45 0.000% * 0.8134% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 29.22 +/- 0.51 0.000% * 0.9738% (1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 85 25.38 +/- 0.56 0.000% * 0.4004% (0.41 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.28, 3.96, 63.04 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 16.1: * O T HA SER 85 - QB SER 85 2.41 +/- 0.09 94.372% * 90.4081% (1.00 1.93 16.06) = 99.978% kept HA ASP- 86 - QB SER 85 4.10 +/- 0.20 4.349% * 0.3511% (0.38 0.02 13.43) = 0.018% HB THR 77 - QB SER 48 5.55 +/- 0.89 1.008% * 0.2281% (0.24 0.02 0.02) = 0.003% HB THR 77 - QB SER 85 8.46 +/- 0.74 0.058% * 0.9354% (1.00 0.02 0.02) = 0.001% HA GLU- 79 - QB SER 85 9.19 +/- 0.52 0.033% * 0.6425% (0.69 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 48 7.76 +/- 0.64 0.095% * 0.1567% (0.17 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 48 8.35 +/- 0.32 0.056% * 0.1110% (0.12 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 13.89 +/- 0.30 0.003% * 0.9271% (0.99 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 12.71 +/- 1.13 0.005% * 0.2281% (0.24 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 15.81 +/- 0.48 0.001% * 0.9169% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 13.12 +/- 0.23 0.004% * 0.2261% (0.24 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 117 13.46 +/- 0.37 0.003% * 0.1431% (0.15 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 117 13.59 +/- 0.39 0.003% * 0.1415% (0.15 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 13.03 +/- 0.38 0.004% * 0.0508% (0.05 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 18.82 +/- 0.37 0.000% * 0.4553% (0.49 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 48 16.41 +/- 0.93 0.001% * 0.0856% (0.09 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 23.06 +/- 0.37 0.000% * 0.5674% (0.61 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 19.59 +/- 0.37 0.000% * 0.2083% (0.22 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.67 +/- 0.23 0.002% * 0.0321% (0.03 0.02 0.02) = 0.000% HB THR 77 - QB SER 117 19.91 +/- 0.47 0.000% * 0.1443% (0.15 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 22.07 +/- 0.51 0.000% * 0.2236% (0.24 0.02 0.02) = 0.000% T HA SER 85 - QB SER 117 20.69 +/- 0.52 0.000% * 0.1443% (0.15 0.02 0.02) = 0.000% T HA THR 39 - QB SER 117 19.63 +/- 0.41 0.000% * 0.0875% (0.09 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.57 +/- 0.36 0.000% * 0.0703% (0.08 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 85 27.03 +/- 1.34 0.000% * 0.2887% (0.31 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 33.46 +/- 2.49 0.000% * 0.9169% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 117 21.33 +/- 0.56 0.000% * 0.0542% (0.06 0.02 0.02) = 0.000% HA ALA 12 - QB SER 85 31.48 +/- 2.48 0.000% * 0.3846% (0.41 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 26.62 +/- 0.28 0.000% * 0.1383% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 48 24.16 +/- 1.43 0.000% * 0.0704% (0.08 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 117 25.41 +/- 0.43 0.000% * 0.0991% (0.11 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 32.23 +/- 2.27 0.000% * 0.2236% (0.24 0.02 0.02) = 0.000% HA ALA 12 - QB SER 48 29.46 +/- 1.94 0.000% * 0.0938% (0.10 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 117 27.85 +/- 1.16 0.000% * 0.0445% (0.05 0.02 0.02) = 0.000% HA MET 11 - QB SER 117 34.70 +/- 1.85 0.000% * 0.1415% (0.15 0.02 0.02) = 0.000% HA ALA 12 - QB SER 117 32.58 +/- 1.92 0.000% * 0.0593% (0.06 0.02 0.02) = 0.000% Distance limit 2.83 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 = 3.37, residual support = 41.0: * O T HB2 ASP- 86 - HA ASP- 86 3.03 +/- 0.02 99.980% * 97.9944% (1.00 3.37 40.96) = 100.000% kept HB2 ASN 28 - HA ASP- 86 13.79 +/- 0.51 0.012% * 0.4663% (0.80 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 17.92 +/- 0.75 0.002% * 0.4864% (0.84 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASP- 86 16.13 +/- 0.47 0.005% * 0.1152% (0.20 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 20.28 +/- 1.20 0.001% * 0.4000% (0.69 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 26.49 +/- 0.71 0.000% * 0.5376% (0.92 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.44, 4.30, 57.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.0: * O T HB3 ASP- 86 - HA ASP- 86 2.60 +/- 0.10 99.974% * 96.7367% (1.00 2.00 40.96) = 100.000% kept HG3 MET 96 - HA ASP- 86 11.44 +/- 0.45 0.015% * 0.3300% (0.34 0.02 0.02) = 0.000% HB3 PHE 45 - HA ASP- 86 12.50 +/- 0.36 0.009% * 0.4709% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 18.40 +/- 0.49 0.001% * 0.9336% (0.97 0.02 0.02) = 0.000% HB VAL 107 - HA ASP- 86 16.99 +/- 0.49 0.001% * 0.1493% (0.15 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 22.61 +/- 0.70 0.000% * 0.4709% (0.49 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 25.98 +/- 0.58 0.000% * 0.7393% (0.76 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 86 23.34 +/- 0.62 0.000% * 0.1694% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.30, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.37, residual support = 41.0: * O T HA ASP- 86 - HB2 ASP- 86 3.03 +/- 0.02 97.949% * 97.2948% (1.00 3.37 40.96) = 99.995% kept HA SER 85 - HB2 ASP- 86 5.81 +/- 0.14 1.995% * 0.2170% (0.38 0.02 13.43) = 0.005% HB THR 77 - HB2 ASP- 86 12.12 +/- 0.69 0.026% * 0.2170% (0.38 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 86 13.73 +/- 0.43 0.012% * 0.2592% (0.45 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 86 13.28 +/- 0.66 0.015% * 0.1608% (0.28 0.02 0.02) = 0.000% HA LEU 104 - HB2 ASP- 86 17.48 +/- 0.67 0.003% * 0.4199% (0.73 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 27.27 +/- 1.66 0.000% * 0.5731% (0.99 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 31.89 +/- 2.94 0.000% * 0.5769% (1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 33.85 +/- 2.88 0.000% * 0.2814% (0.49 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1011 (2.94, 2.94, 40.49 ppm): 1 diagonal assignment: * HB2 ASP- 86 - HB2 ASP- 86 (1.00) kept Peak 1012 (2.44, 2.94, 40.49 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 41.0: * O T HB3 ASP- 86 - HB2 ASP- 86 1.75 +/- 0.00 99.996% * 97.5921% (1.00 2.73 40.96) = 100.000% kept HG3 MET 96 - HB2 ASP- 86 10.30 +/- 0.66 0.003% * 0.2435% (0.34 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 ASP- 86 11.40 +/- 0.42 0.001% * 0.3474% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 15.55 +/- 0.46 0.000% * 0.6889% (0.97 0.02 0.02) = 0.000% HB VAL 107 - HB2 ASP- 86 16.63 +/- 0.47 0.000% * 0.1101% (0.15 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 22.26 +/- 0.65 0.000% * 0.3474% (0.49 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 24.64 +/- 0.73 0.000% * 0.5455% (0.76 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 86 20.88 +/- 0.63 0.000% * 0.1250% (0.18 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1013 (4.30, 2.44, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.0: * O T HA ASP- 86 - HB3 ASP- 86 2.60 +/- 0.10 99.303% * 95.5303% (1.00 2.00 40.96) = 99.997% kept HA SER 85 - HB3 ASP- 86 6.02 +/- 0.39 0.679% * 0.3585% (0.38 0.02 13.43) = 0.003% HB THR 77 - HB3 ASP- 86 12.90 +/- 0.90 0.008% * 0.3585% (0.38 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 86 13.91 +/- 1.25 0.006% * 0.2656% (0.28 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 86 14.87 +/- 0.63 0.003% * 0.4283% (0.45 0.02 0.02) = 0.000% HA LEU 104 - HB3 ASP- 86 18.06 +/- 1.27 0.001% * 0.6937% (0.73 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 28.32 +/- 1.60 0.000% * 0.9468% (0.99 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 32.83 +/- 2.94 0.000% * 0.9532% (1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 34.71 +/- 2.83 0.000% * 0.4650% (0.49 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1014 (2.94, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 41.0: * O T HB2 ASP- 86 - HB3 ASP- 86 1.75 +/- 0.00 99.998% * 97.5429% (1.00 2.73 40.96) = 100.000% kept HB2 ASN 28 - HB3 ASP- 86 11.49 +/- 0.50 0.001% * 0.5713% (0.80 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 16.13 +/- 1.08 0.000% * 0.5959% (0.84 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 18.50 +/- 1.34 0.000% * 0.4901% (0.69 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASP- 86 15.65 +/- 0.70 0.000% * 0.1412% (0.20 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 25.80 +/- 0.81 0.000% * 0.6586% (0.92 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1015 (2.44, 2.44, 40.49 ppm): 1 diagonal assignment: * HB3 ASP- 86 - HB3 ASP- 86 (1.00) kept Peak 1016 (4.34, 4.34, 57.63 ppm): 1 diagonal assignment: * HA TRP 87 - HA TRP 87 (1.00) kept Peak 1017 (3.41, 4.34, 57.63 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 65.7: * O T HB2 TRP 87 - HA TRP 87 2.56 +/- 0.03 99.999% * 99.5425% (1.00 4.31 65.66) = 100.000% kept HB2 PHE 60 - HA TRP 87 17.76 +/- 0.35 0.001% * 0.4575% (0.99 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.50, 4.34, 57.63 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 65.7: * O T HB3 TRP 87 - HA TRP 87 3.01 +/- 0.01 99.995% * 99.3295% (1.00 4.26 65.66) = 100.000% kept HG2 GLU- 25 - HA TRP 87 16.18 +/- 0.44 0.004% * 0.2088% (0.45 0.02 0.02) = 0.000% HG3 GLN 116 - HA TRP 87 23.10 +/- 0.61 0.000% * 0.4617% (0.99 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.02 A, kept. Peak 1019 (4.34, 3.41, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 65.7: * O T HA TRP 87 - HB2 TRP 87 2.56 +/- 0.03 99.995% * 99.4497% (1.00 4.31 65.66) = 100.000% kept HA LEU 104 - HB2 TRP 87 13.72 +/- 0.55 0.004% * 0.1896% (0.41 0.02 0.02) = 0.000% HA PHE 59 - HB2 TRP 87 18.15 +/- 0.38 0.001% * 0.2983% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HB2 TRP 87 25.66 +/- 1.56 0.000% * 0.0624% (0.14 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1020 (3.41, 3.41, 28.05 ppm): 1 diagonal assignment: * HB2 TRP 87 - HB2 TRP 87 (1.00) kept Peak 1021 (2.50, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.7: * O T HB3 TRP 87 - HB2 TRP 87 1.75 +/- 0.00 100.000% * 99.2797% (1.00 3.97 65.66) = 100.000% kept HG2 GLU- 25 - HB2 TRP 87 16.25 +/- 0.43 0.000% * 0.2243% (0.45 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 TRP 87 21.30 +/- 0.54 0.000% * 0.4959% (0.99 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1022 (4.34, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 65.7: * O T HA TRP 87 - HB3 TRP 87 3.01 +/- 0.01 99.992% * 99.4435% (1.00 4.26 65.66) = 100.000% kept HA LEU 104 - HB3 TRP 87 15.37 +/- 0.55 0.006% * 0.1917% (0.41 0.02 0.02) = 0.000% T HA PHE 59 - HB3 TRP 87 19.12 +/- 0.42 0.002% * 0.3017% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HB3 TRP 87 25.68 +/- 1.54 0.000% * 0.0631% (0.14 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1023 (3.41, 2.50, 28.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.7: * O T HB2 TRP 87 - HB3 TRP 87 1.75 +/- 0.00 100.000% * 99.5029% (1.00 3.97 65.66) = 100.000% kept HB2 PHE 60 - HB3 TRP 87 15.82 +/- 0.37 0.000% * 0.4971% (0.99 0.02 0.02) = 0.000% Distance limit 2.71 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 = 2.11, residual support = 11.2: * O T QB ALA 88 - HA ALA 88 2.12 +/- 0.01 99.959% * 96.6898% (1.00 2.11 11.23) = 100.000% kept QG2 THR 77 - HA ALA 88 8.17 +/- 0.77 0.035% * 0.7342% (0.80 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 88 11.45 +/- 0.89 0.004% * 0.2286% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 14.41 +/- 0.83 0.001% * 0.4111% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 88 17.30 +/- 0.34 0.000% * 0.3441% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 21.72 +/- 0.39 0.000% * 0.6658% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 25.53 +/- 0.92 0.000% * 0.7659% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 88 19.95 +/- 0.42 0.000% * 0.1606% (0.18 0.02 0.02) = 0.000% Distance limit 2.97 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 = 2.11, residual support = 11.2: * O T HA ALA 88 - QB ALA 88 2.12 +/- 0.01 99.820% * 94.9993% (1.00 2.11 11.23) = 99.999% kept QB SER 85 - QB ALA 88 6.12 +/- 0.12 0.173% * 0.2505% (0.28 0.02 0.02) = 0.000% T HB2 SER 82 - QB ALA 88 11.31 +/- 0.10 0.004% * 0.5100% (0.57 0.02 0.02) = 0.000% T HD2 PRO 52 - QB ALA 88 14.33 +/- 0.54 0.001% * 0.8316% (0.92 0.02 0.02) = 0.000% T HA SER 48 - QB ALA 88 14.75 +/- 1.06 0.001% * 0.8316% (0.92 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 17.52 +/- 0.37 0.000% * 0.8989% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 17.60 +/- 0.30 0.000% * 0.4039% (0.45 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 17.97 +/- 0.33 0.000% * 0.4385% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 88 20.17 +/- 0.26 0.000% * 0.2780% (0.31 0.02 0.02) = 0.000% HA LYS+ 65 - QB ALA 88 21.49 +/- 0.36 0.000% * 0.3073% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 88 24.12 +/- 0.40 0.000% * 0.2505% (0.28 0.02 0.02) = 0.000% Distance limit 2.93 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 = 214.8: * O T HB ILE 89 - HA ILE 89 3.00 +/- 0.01 99.732% * 99.4496% (0.80 5.44 214.78) = 100.000% kept T HB VAL 43 - HA ILE 89 9.22 +/- 0.40 0.123% * 0.1017% (0.22 0.02 0.02) = 0.000% QD LYS+ 81 - HA ILE 89 9.84 +/- 0.79 0.095% * 0.0800% (0.18 0.02 0.02) = 0.000% QG1 ILE 56 - HA ILE 89 10.79 +/- 0.34 0.047% * 0.1269% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ILE 89 18.70 +/- 0.43 0.002% * 0.1714% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA ILE 89 19.31 +/- 0.45 0.001% * 0.0705% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.63, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 214.8: * O T QG2 ILE 89 - HA ILE 89 2.21 +/- 0.07 99.986% * 99.7838% (1.00 6.28 214.78) = 100.000% kept QG1 VAL 83 - HA ILE 89 9.75 +/- 0.16 0.014% * 0.1672% (0.53 0.02 0.02) = 0.000% QD1 LEU 104 - HA ILE 89 16.35 +/- 0.74 0.001% * 0.0490% (0.15 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1032 (1.22, 3.87, 59.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.78, residual support = 214.8: * O T HG12 ILE 89 - HA ILE 89 2.87 +/- 0.13 99.961% * 98.8815% (1.00 5.78 214.78) = 100.000% kept HG3 LYS+ 111 - HA ILE 89 12.10 +/- 0.88 0.020% * 0.3389% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 89 12.91 +/- 0.71 0.014% * 0.1533% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA ILE 89 18.28 +/- 1.32 0.002% * 0.1055% (0.31 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 19.65 +/- 0.65 0.001% * 0.1665% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HA ILE 89 20.12 +/- 0.69 0.001% * 0.1283% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 89 21.23 +/- 0.49 0.001% * 0.1406% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 89 20.65 +/- 0.50 0.001% * 0.0853% (0.25 0.02 0.02) = 0.000% Distance limit 3.56 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 = 214.8: * O T HA ILE 89 - HB ILE 89 3.00 +/- 0.01 99.703% * 97.8394% (0.80 5.44 214.78) = 100.000% kept HB3 SER 82 - HB ILE 89 9.99 +/- 0.29 0.074% * 0.2471% (0.55 0.02 0.02) = 0.000% T HA ILE 89 - HB VAL 43 9.22 +/- 0.40 0.123% * 0.0785% (0.17 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 15.88 +/- 0.35 0.005% * 0.2880% (0.64 0.02 0.02) = 0.000% HB THR 39 - HB VAL 43 12.77 +/- 0.40 0.017% * 0.0758% (0.17 0.02 0.02) = 0.000% HB THR 118 - HB VAL 43 12.63 +/- 0.31 0.018% * 0.0629% (0.14 0.02 0.02) = 0.000% HD3 PRO 52 - HB ILE 89 13.84 +/- 0.36 0.010% * 0.0712% (0.16 0.02 0.02) = 0.000% HB3 SER 82 - HB VAL 43 13.73 +/- 0.75 0.011% * 0.0540% (0.12 0.02 0.02) = 0.000% HB3 SER 37 - HB VAL 43 15.06 +/- 0.42 0.006% * 0.0785% (0.17 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 20.28 +/- 0.38 0.001% * 0.3471% (0.77 0.02 0.02) = 0.000% HA GLN 30 - HB VAL 43 12.12 +/- 0.39 0.023% * 0.0121% (0.03 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 22.21 +/- 0.45 0.001% * 0.3597% (0.80 0.02 0.02) = 0.000% HA GLN 30 - HB ILE 89 17.57 +/- 0.57 0.003% * 0.0555% (0.12 0.02 0.02) = 0.000% QB SER 13 - HB VAL 43 20.45 +/- 2.23 0.002% * 0.0743% (0.17 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 25.89 +/- 1.96 0.000% * 0.3403% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HB VAL 43 17.11 +/- 0.37 0.003% * 0.0155% (0.03 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1034 (1.74, 1.74, 34.76 ppm): 2 diagonal assignments: * HB ILE 89 - HB ILE 89 (0.64) kept HB VAL 43 - HB VAL 43 (0.04) kept Peak 1035 (0.63, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.75, residual support = 214.8: * O T QG2 ILE 89 - HB ILE 89 2.10 +/- 0.02 99.749% * 99.6370% (0.80 5.75 214.78) = 100.000% kept T QG2 ILE 89 - HB VAL 43 6.13 +/- 0.35 0.173% * 0.0757% (0.17 0.02 0.02) = 0.000% QG1 VAL 83 - HB ILE 89 7.57 +/- 0.17 0.047% * 0.1824% (0.42 0.02 0.02) = 0.000% QG1 VAL 83 - HB VAL 43 8.56 +/- 0.58 0.025% * 0.0398% (0.09 0.02 0.02) = 0.000% T QD1 LEU 104 - HB VAL 43 10.98 +/- 0.72 0.006% * 0.0117% (0.03 0.02 0.02) = 0.000% T QD1 LEU 104 - HB ILE 89 16.29 +/- 0.85 0.001% * 0.0535% (0.12 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.22, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.18, residual support = 214.8: * O T HG12 ILE 89 - HB ILE 89 2.75 +/- 0.12 99.470% * 98.4028% (0.80 5.18 214.78) = 100.000% kept T HG12 ILE 89 - HB VAL 43 7.29 +/- 0.38 0.307% * 0.0830% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 89 10.99 +/- 0.67 0.026% * 0.1704% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB VAL 43 8.77 +/- 0.49 0.104% * 0.0372% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 14.47 +/- 0.86 0.005% * 0.3766% (0.79 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 43 10.67 +/- 0.75 0.033% * 0.0404% (0.09 0.02 0.02) = 0.000% HB3 LEU 71 - HB VAL 43 10.94 +/- 0.69 0.028% * 0.0311% (0.07 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 17.66 +/- 0.65 0.001% * 0.1850% (0.39 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 43 12.68 +/- 0.73 0.012% * 0.0207% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB VAL 43 13.86 +/- 0.61 0.006% * 0.0341% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 43 16.27 +/- 0.43 0.002% * 0.0822% (0.17 0.02 0.02) = 0.000% HB3 LEU 71 - HB ILE 89 18.41 +/- 0.71 0.001% * 0.1426% (0.30 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 89 18.40 +/- 0.53 0.001% * 0.0948% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB ILE 89 19.72 +/- 1.26 0.001% * 0.1173% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 89 20.66 +/- 0.47 0.001% * 0.1562% (0.33 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB VAL 43 18.93 +/- 0.99 0.001% * 0.0256% (0.05 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1037 (3.87, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 214.8: * O T HA ILE 89 - QG2 ILE 89 2.21 +/- 0.07 99.970% * 98.5096% (1.00 6.28 214.78) = 100.000% kept HB3 SER 82 - QG2 ILE 89 10.21 +/- 0.27 0.011% * 0.2155% (0.69 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 11.62 +/- 0.29 0.005% * 0.2512% (0.80 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 ILE 89 9.92 +/- 0.31 0.013% * 0.0621% (0.20 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 16.84 +/- 0.30 0.001% * 0.3028% (0.97 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 18.69 +/- 0.42 0.000% * 0.3137% (1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 ILE 89 15.18 +/- 0.59 0.001% * 0.0484% (0.15 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 21.32 +/- 1.46 0.000% * 0.2968% (0.95 0.02 0.02) = 0.000% Distance limit 3.35 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 = 214.8: * O T HB ILE 89 - QG2 ILE 89 2.10 +/- 0.02 99.740% * 99.4791% (0.80 5.75 214.78) = 100.000% kept T HB VAL 43 - QG2 ILE 89 6.13 +/- 0.35 0.173% * 0.0962% (0.22 0.02 0.02) = 0.000% QG1 ILE 56 - QG2 ILE 89 7.92 +/- 0.25 0.036% * 0.1202% (0.28 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 ILE 89 7.75 +/- 0.62 0.049% * 0.0757% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 99 - QG2 ILE 89 14.92 +/- 0.34 0.001% * 0.1622% (0.38 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QG2 ILE 89 15.61 +/- 0.36 0.001% * 0.0667% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 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 = 6.12, residual support = 214.8: * O T HG12 ILE 89 - QG2 ILE 89 3.08 +/- 0.12 99.587% * 98.9420% (1.00 6.12 214.78) = 99.999% kept HG2 LYS+ 74 - QG2 ILE 89 8.37 +/- 0.60 0.295% * 0.1450% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 111 - QG2 ILE 89 10.27 +/- 0.74 0.079% * 0.3206% (0.99 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 14.57 +/- 0.58 0.010% * 0.1575% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 112 - QG2 ILE 89 14.43 +/- 1.05 0.011% * 0.0998% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - QG2 ILE 89 15.17 +/- 0.58 0.007% * 0.1214% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 89 15.10 +/- 0.50 0.008% * 0.0807% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG2 ILE 89 17.08 +/- 0.44 0.004% * 0.1330% (0.41 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1041 (3.87, 1.22, 26.04 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.78, residual support = 214.8: * O T HA ILE 89 - HG12 ILE 89 2.87 +/- 0.13 99.408% * 97.6090% (1.00 5.78 214.78) = 99.999% kept T HB THR 39 - HG3 LYS+ 99 7.95 +/- 0.97 0.433% * 0.1321% (0.39 0.02 0.02) = 0.001% HB3 SER 37 - HG3 LYS+ 99 9.63 +/- 0.92 0.101% * 0.1369% (0.41 0.02 0.02) = 0.000% HB3 SER 82 - HG12 ILE 89 11.10 +/- 0.53 0.034% * 0.2319% (0.69 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 14.55 +/- 0.42 0.006% * 0.2703% (0.80 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 19.48 +/- 0.29 0.001% * 0.3258% (0.97 0.02 0.02) = 0.000% HB THR 118 - HG3 LYS+ 99 16.38 +/- 0.29 0.003% * 0.1096% (0.32 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 89 15.38 +/- 0.39 0.004% * 0.0668% (0.20 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 21.47 +/- 0.46 0.001% * 0.3376% (1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 LYS+ 99 21.19 +/- 3.18 0.002% * 0.1295% (0.38 0.02 0.02) = 0.000% HA GLN 30 - HG3 LYS+ 99 15.33 +/- 0.94 0.005% * 0.0211% (0.06 0.02 0.02) = 0.000% HA GLN 30 - HG12 ILE 89 17.75 +/- 0.56 0.002% * 0.0521% (0.15 0.02 0.02) = 0.000% T HA ILE 89 - HG3 LYS+ 99 21.23 +/- 0.49 0.001% * 0.1369% (0.41 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 26.44 +/- 2.09 0.000% * 0.3193% (0.95 0.02 0.02) = 0.000% HB3 SER 82 - HG3 LYS+ 99 24.31 +/- 0.95 0.000% * 0.0940% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 99 29.54 +/- 0.58 0.000% * 0.0271% (0.08 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1042 (1.74, 1.22, 26.04 ppm): 12 chemical-shift based assignments, quality = 0.621, support = 5.38, residual support = 203.5: * O T HB ILE 89 - HG12 ILE 89 2.75 +/- 0.12 25.701% * 77.2144% (0.80 5.18 214.78) = 74.526% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 2.42 +/- 0.21 57.123% * 7.5057% (0.06 6.44 170.39) = 16.101% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.97 +/- 0.14 17.085% * 14.6081% (0.15 5.15 170.39) = 9.373% kept T HB VAL 43 - HG12 ILE 89 7.29 +/- 0.38 0.075% * 0.0829% (0.22 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.55 +/- 0.61 0.009% * 0.0652% (0.18 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 11.57 +/- 0.40 0.005% * 0.1035% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 16.48 +/- 0.38 0.001% * 0.1398% (0.38 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.86 +/- 0.61 0.002% * 0.0336% (0.09 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 17.06 +/- 0.39 0.000% * 0.0575% (0.15 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 20.66 +/- 0.47 0.000% * 0.1209% (0.32 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.63 +/- 0.49 0.000% * 0.0420% (0.11 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 25.73 +/- 0.64 0.000% * 0.0264% (0.07 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1043 (0.63, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 214.7: * O T QG2 ILE 89 - HG12 ILE 89 3.08 +/- 0.12 55.133% * 99.5567% (1.00 6.12 214.78) = 99.983% kept QD1 LEU 104 - HG3 LYS+ 99 3.24 +/- 0.42 44.681% * 0.0204% (0.06 0.02 18.39) = 0.017% QG1 VAL 83 - HG12 ILE 89 8.15 +/- 0.36 0.176% * 0.1712% (0.53 0.02 0.02) = 0.001% T QG2 ILE 89 - HG3 LYS+ 99 17.08 +/- 0.44 0.002% * 0.1320% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HG12 ILE 89 14.67 +/- 0.82 0.005% * 0.0502% (0.15 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 99 16.95 +/- 0.70 0.002% * 0.0694% (0.21 0.02 0.02) = 0.000% Distance limit 3.52 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 2.50 +/- 0.16 99.949% * 97.7354% (0.78 3.96 89.78) = 100.000% kept T HB3 GLU- 79 - HA GLN 90 9.44 +/- 1.43 0.050% * 0.5827% (0.93 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 90 20.48 +/- 1.28 0.000% * 0.5827% (0.93 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 20.21 +/- 1.08 0.000% * 0.3736% (0.59 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 24.70 +/- 0.79 0.000% * 0.6038% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 90 27.92 +/- 0.83 0.000% * 0.1219% (0.19 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 1047 (1.87, 4.46, 56.09 ppm): 13 chemical-shift based assignments, quality = 0.819, support = 3.96, residual support = 89.8: * O T HB3 GLN 90 - HA GLN 90 2.82 +/- 0.28 98.159% * 95.3069% (0.82 3.96 89.78) = 99.990% kept QB LYS+ 81 - HA GLN 90 5.90 +/- 1.03 1.561% * 0.5162% (0.88 0.02 0.02) = 0.009% HB2 MET 92 - HA GLN 90 7.82 +/- 0.09 0.243% * 0.2802% (0.48 0.02 0.02) = 0.001% QB LYS+ 106 - HA GLN 90 12.27 +/- 0.55 0.017% * 0.5313% (0.90 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 13.58 +/- 0.63 0.010% * 0.5445% (0.93 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 17.00 +/- 0.98 0.003% * 0.3491% (0.59 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 17.75 +/- 1.39 0.002% * 0.3724% (0.63 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 17.24 +/- 0.63 0.002% * 0.3259% (0.55 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 17.96 +/- 0.53 0.002% * 0.3724% (0.63 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 21.07 +/- 0.86 0.001% * 0.4399% (0.75 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 90 21.06 +/- 0.73 0.001% * 0.1777% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 28.12 +/- 0.89 0.000% * 0.4808% (0.82 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 28.12 +/- 1.21 0.000% * 0.3028% (0.52 0.02 0.02) = 0.000% Distance limit 3.52 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 2.80 +/- 0.42 99.876% * 96.3996% (0.88 3.31 89.78) = 100.000% kept HG3 MET 92 - HA GLN 90 9.09 +/- 0.49 0.107% * 0.1002% (0.15 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 90 12.92 +/- 0.92 0.012% * 0.6436% (0.97 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 17.81 +/- 1.09 0.002% * 0.6142% (0.93 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 20.31 +/- 0.62 0.001% * 0.3676% (0.55 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 23.10 +/- 1.50 0.000% * 0.6479% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 23.80 +/- 1.95 0.000% * 0.6364% (0.96 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLN 90 20.32 +/- 1.43 0.001% * 0.1446% (0.22 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 32.19 +/- 2.93 0.000% * 0.4460% (0.67 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.02 A, kept. Peak 1049 (4.46, 2.15, 31.73 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 89.8: * O T HA GLN 90 - HB2 GLN 90 2.50 +/- 0.16 99.941% * 97.4346% (0.78 3.96 89.78) = 100.000% kept T HA GLN 90 - HB3 GLU- 79 9.44 +/- 1.43 0.050% * 0.3558% (0.57 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 13.95 +/- 0.69 0.004% * 0.4631% (0.74 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 16.30 +/- 0.37 0.001% * 0.1767% (0.28 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 18.28 +/- 0.88 0.001% * 0.3351% (0.53 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.97 +/- 0.63 0.000% * 0.4972% (0.79 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 17.75 +/- 0.42 0.001% * 0.2442% (0.39 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 15.40 +/- 0.97 0.002% * 0.0774% (0.12 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 21.85 +/- 1.09 0.000% * 0.3598% (0.57 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.31 +/- 0.49 0.000% * 0.0560% (0.09 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1050 (2.15, 2.15, 31.73 ppm): 2 diagonal assignments: * HB2 GLN 90 - HB2 GLN 90 (0.64) kept HB3 GLU- 79 - HB3 GLU- 79 (0.55) kept Peak 1051 (1.87, 2.15, 31.73 ppm): 26 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 89.8: * O T HB3 GLN 90 - HB2 GLN 90 1.75 +/- 0.00 99.769% * 91.9161% (0.67 3.99 89.78) = 99.999% kept QB LYS+ 81 - HB2 GLN 90 5.56 +/- 1.46 0.182% * 0.4946% (0.72 0.02 0.02) = 0.001% QB LYS+ 81 - HB3 GLU- 79 6.59 +/- 0.36 0.037% * 0.3579% (0.52 0.02 1.53) = 0.000% HB2 MET 92 - HB2 GLN 90 8.53 +/- 0.45 0.008% * 0.2684% (0.39 0.02 0.02) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 11.44 +/- 1.70 0.002% * 0.3334% (0.48 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 13.26 +/- 0.80 0.001% * 0.5091% (0.74 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 12.86 +/- 0.76 0.001% * 0.2582% (0.37 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 15.26 +/- 0.46 0.000% * 0.5217% (0.76 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 16.78 +/- 0.58 0.000% * 0.3684% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 15.33 +/- 1.02 0.000% * 0.1943% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 16.80 +/- 0.34 0.000% * 0.3050% (0.44 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 17.78 +/- 0.99 0.000% * 0.3775% (0.55 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 18.20 +/- 0.83 0.000% * 0.3122% (0.45 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 18.58 +/- 0.78 0.000% * 0.3345% (0.49 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 19.63 +/- 1.40 0.000% * 0.3568% (0.52 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 19.52 +/- 0.76 0.000% * 0.3568% (0.52 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 18.97 +/- 1.27 0.000% * 0.2421% (0.35 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 22.74 +/- 0.88 0.000% * 0.4215% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 20.84 +/- 0.57 0.000% * 0.2260% (0.33 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 21.32 +/- 0.44 0.000% * 0.2582% (0.37 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 90 23.01 +/- 0.48 0.000% * 0.1702% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 26.52 +/- 0.48 0.000% * 0.3334% (0.48 0.02 0.02) = 0.000% HB3 PRO 58 - HB3 GLU- 79 23.02 +/- 1.00 0.000% * 0.1232% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 29.80 +/- 0.93 0.000% * 0.4606% (0.67 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 26.52 +/- 0.56 0.000% * 0.2100% (0.30 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 30.33 +/- 1.11 0.000% * 0.2901% (0.42 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 3.63, residual support = 89.8: * O T QG GLN 90 - HB2 GLN 90 2.32 +/- 0.09 99.908% * 94.0981% (0.72 3.63 89.78) = 100.000% kept T QG GLN 90 - HB3 GLU- 79 9.53 +/- 2.46 0.059% * 0.3753% (0.52 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLN 90 9.68 +/- 0.71 0.021% * 0.0892% (0.12 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 13.04 +/- 0.91 0.003% * 0.4148% (0.57 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 15.23 +/- 0.71 0.001% * 0.5731% (0.79 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 15.40 +/- 0.88 0.001% * 0.3958% (0.55 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB3 GLU- 79 13.88 +/- 1.20 0.003% * 0.0932% (0.13 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 18.02 +/- 1.09 0.000% * 0.4102% (0.57 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 18.57 +/- 0.82 0.000% * 0.4175% (0.58 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 20.12 +/- 1.04 0.000% * 0.5470% (0.76 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 79 15.98 +/- 1.62 0.002% * 0.0646% (0.09 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 22.05 +/- 0.87 0.000% * 0.3274% (0.45 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 25.10 +/- 1.49 0.000% * 0.5769% (0.80 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 25.78 +/- 1.95 0.000% * 0.5668% (0.78 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 23.86 +/- 1.07 0.000% * 0.2369% (0.33 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB2 GLN 90 21.89 +/- 1.57 0.000% * 0.1287% (0.18 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 79 26.37 +/- 2.52 0.000% * 0.2874% (0.40 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLN 90 34.11 +/- 2.98 0.000% * 0.3972% (0.55 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.01 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 2.82 +/- 0.28 99.978% * 98.7020% (0.82 3.96 89.78) = 100.000% kept HA ALA 110 - HB3 GLN 90 13.54 +/- 1.10 0.012% * 0.4689% (0.77 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 17.16 +/- 0.59 0.002% * 0.2473% (0.41 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLN 90 14.55 +/- 1.01 0.007% * 0.0784% (0.13 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 19.89 +/- 0.99 0.001% * 0.5035% (0.83 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1054 (2.15, 1.87, 31.73 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 89.8: * O T HB2 GLN 90 - HB3 GLN 90 1.75 +/- 0.00 99.998% * 97.7507% (0.67 3.99 89.78) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 11.44 +/- 1.70 0.002% * 0.5787% (0.79 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 21.99 +/- 1.71 0.000% * 0.5787% (0.79 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 21.50 +/- 1.66 0.000% * 0.3711% (0.51 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 25.72 +/- 1.21 0.000% * 0.5997% (0.82 0.02 0.02) = 0.000% T HB2 LYS+ 38 - HB3 GLN 90 28.90 +/- 1.21 0.000% * 0.1211% (0.17 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1055 (1.87, 1.87, 31.73 ppm): 1 diagonal assignment: * HB3 GLN 90 - HB3 GLN 90 (0.70) kept Peak 1056 (2.27, 1.87, 31.73 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 89.8: * O T QG GLN 90 - HB3 GLN 90 2.46 +/- 0.10 99.963% * 96.7054% (0.75 3.63 89.78) = 100.000% kept HG3 MET 92 - HB3 GLN 90 9.63 +/- 0.71 0.034% * 0.0917% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLN 90 15.00 +/- 0.60 0.002% * 0.5889% (0.83 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 19.91 +/- 0.94 0.000% * 0.5620% (0.79 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 21.47 +/- 1.04 0.000% * 0.3364% (0.47 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 24.99 +/- 1.37 0.000% * 0.5928% (0.83 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 25.88 +/- 1.91 0.000% * 0.5824% (0.82 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLN 90 21.81 +/- 1.82 0.000% * 0.1323% (0.19 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 34.07 +/- 3.01 0.000% * 0.4081% (0.57 0.02 0.02) = 0.000% Distance limit 3.05 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 2.80 +/- 0.42 99.914% * 98.4497% (0.88 3.31 89.78) = 100.000% kept HA ALA 110 - QG GLN 90 11.92 +/- 1.16 0.041% * 0.5601% (0.83 0.02 0.02) = 0.000% HA VAL 107 - QG GLN 90 12.53 +/- 1.45 0.036% * 0.0936% (0.14 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 14.43 +/- 0.66 0.006% * 0.2953% (0.44 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 17.57 +/- 0.91 0.003% * 0.6013% (0.89 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1058 (2.15, 2.27, 34.07 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.63, residual support = 89.8: * O T HB2 GLN 90 - QG GLN 90 2.32 +/- 0.09 99.939% * 97.5321% (0.72 3.63 89.78) = 100.000% kept T HB3 GLU- 79 - QG GLN 90 9.53 +/- 2.46 0.059% * 0.6350% (0.85 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 18.71 +/- 2.12 0.000% * 0.6350% (0.85 0.02 0.02) = 0.000% T HG3 GLU- 29 - QG GLN 90 18.31 +/- 2.05 0.001% * 0.4071% (0.54 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 22.08 +/- 1.32 0.000% * 0.6579% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG GLN 90 24.83 +/- 0.84 0.000% * 0.1328% (0.18 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 89.8: * O T HB3 GLN 90 - QG GLN 90 2.46 +/- 0.10 95.171% * 94.8959% (0.75 3.63 89.78) = 99.971% kept QB LYS+ 81 - QG GLN 90 5.34 +/- 1.95 4.536% * 0.5614% (0.80 0.02 0.02) = 0.028% T HB2 MET 92 - QG GLN 90 7.66 +/- 1.33 0.261% * 0.3047% (0.44 0.02 0.02) = 0.001% QB LYS+ 106 - QG GLN 90 10.50 +/- 1.05 0.020% * 0.5779% (0.83 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 13.23 +/- 0.77 0.005% * 0.5922% (0.85 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 14.65 +/- 1.00 0.002% * 0.3544% (0.51 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 16.36 +/- 1.93 0.001% * 0.4050% (0.58 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 15.96 +/- 0.97 0.001% * 0.4050% (0.58 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 16.79 +/- 0.58 0.001% * 0.3797% (0.54 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 19.17 +/- 1.42 0.000% * 0.4784% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLN 90 19.91 +/- 0.53 0.000% * 0.1932% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 25.06 +/- 1.24 0.000% * 0.5229% (0.75 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 25.81 +/- 1.17 0.000% * 0.3294% (0.47 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1060 (2.27, 2.27, 34.07 ppm): 1 diagonal assignment: * QG GLN 90 - QG GLN 90 (0.80) kept Peak 1061 (4.49, 4.49, 51.73 ppm): 1 diagonal assignment: * HA ALA 91 - HA ALA 91 (1.00) kept Peak 1062 (1.25, 4.49, 51.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.26, residual support = 12.4: * O T QB ALA 91 - HA ALA 91 2.14 +/- 0.01 99.983% * 94.9288% (1.00 2.26 12.41) = 100.000% kept QG2 ILE 56 - HA ALA 91 9.44 +/- 0.40 0.014% * 0.6110% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 13.69 +/- 0.87 0.002% * 0.5104% (0.61 0.02 0.02) = 0.000% T QG2 THR 23 - HA ALA 91 16.42 +/- 0.89 0.001% * 0.1873% (0.22 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 19.97 +/- 0.34 0.000% * 0.4427% (0.53 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 22.74 +/- 0.38 0.000% * 0.8415% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 23.07 +/- 0.64 0.000% * 0.7029% (0.84 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 23.20 +/- 0.61 0.000% * 0.4764% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 26.58 +/- 0.51 0.000% * 0.5444% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 31.36 +/- 0.97 0.000% * 0.7547% (0.90 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.49, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.26, residual support = 12.4: * O T HA ALA 91 - QB ALA 91 2.14 +/- 0.01 99.831% * 96.2834% (1.00 2.26 12.41) = 100.000% kept HA ALA 110 - QB ALA 91 8.60 +/- 1.26 0.078% * 0.1689% (0.20 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 91 10.60 +/- 1.19 0.010% * 0.8237% (0.97 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 23 7.38 +/- 0.23 0.061% * 0.0828% (0.10 0.02 2.02) = 0.000% HA PRO 52 - QB ALA 91 9.78 +/- 0.89 0.015% * 0.2634% (0.31 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 39 12.02 +/- 0.50 0.003% * 0.3720% (0.44 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 16.36 +/- 0.45 0.001% * 0.7879% (0.92 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 16.92 +/- 0.27 0.000% * 0.3889% (0.46 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 23 16.42 +/- 0.89 0.001% * 0.0897% (0.11 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 22.74 +/- 0.38 0.000% * 0.4030% (0.47 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 39 19.44 +/- 0.39 0.000% * 0.0798% (0.09 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 23 21.50 +/- 0.49 0.000% * 0.0866% (0.10 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 39 23.37 +/- 0.42 0.000% * 0.1244% (0.15 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 23 21.24 +/- 0.58 0.000% * 0.0277% (0.03 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 23 20.65 +/- 0.48 0.000% * 0.0178% (0.02 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1064 (1.25, 1.25, 21.56 ppm): 3 diagonal assignments: * QB ALA 91 - QB ALA 91 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.47) kept QG2 THR 23 - QG2 THR 23 (0.02) kept Peak 1065 (5.07, 3.58, 50.24 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.31, residual support = 127.6: * O T HA PRO 93 - HD2 PRO 93 3.98 +/- 0.00 100.000% *100.0000% (0.73 5.31 127.56) = 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 = 0.682, support = 4.99, residual support = 116.6: * O T HB2 PRO 93 - HD2 PRO 93 4.04 +/- 0.00 30.418% * 94.3264% (0.73 5.40 127.56) = 91.117% kept HG3 PRO 52 - HD2 PRO 93 3.52 +/- 0.24 69.120% * 4.0449% (0.22 0.75 3.90) = 8.879% kept HB VAL 108 - HD2 PRO 93 8.84 +/- 0.48 0.289% * 0.2798% (0.58 0.02 0.02) = 0.003% HB2 ARG+ 54 - HD2 PRO 93 10.32 +/- 0.59 0.113% * 0.3031% (0.63 0.02 0.02) = 0.001% HG2 PRO 58 - HD2 PRO 93 11.82 +/- 0.65 0.049% * 0.1079% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 15.54 +/- 0.55 0.009% * 0.1979% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 21.69 +/- 0.61 0.001% * 0.1979% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 PRO 93 22.33 +/- 1.19 0.001% * 0.0972% (0.20 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 27.59 +/- 0.11 0.000% * 0.1701% (0.35 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 93 28.41 +/- 1.28 0.000% * 0.1312% (0.27 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 93 37.02 +/- 2.79 0.000% * 0.1437% (0.30 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1067 (1.81, 3.58, 50.24 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 127.6: * O T HG2 PRO 93 - HD2 PRO 93 2.30 +/- 0.00 97.697% * 97.2556% (0.73 4.00 127.56) = 99.996% kept HB3 PRO 52 - HD2 PRO 93 4.33 +/- 0.22 2.301% * 0.1501% (0.22 0.02 3.90) = 0.004% QB LYS+ 66 - HD2 PRO 93 17.45 +/- 0.51 0.001% * 0.4361% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HD2 PRO 93 17.25 +/- 0.34 0.001% * 0.4062% (0.61 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 17.74 +/- 0.44 0.000% * 0.2753% (0.41 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 19.92 +/- 0.67 0.000% * 0.3531% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 93 20.83 +/- 0.52 0.000% * 0.4489% (0.67 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 22.20 +/- 0.73 0.000% * 0.3894% (0.58 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 93 20.53 +/- 0.61 0.000% * 0.1501% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 PRO 93 22.17 +/- 0.71 0.000% * 0.1352% (0.20 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1068 (3.58, 3.58, 50.24 ppm): 1 diagonal assignment: * HD2 PRO 93 - HD2 PRO 93 (0.53) kept Peak 1069 (3.34, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 127.6: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.915% * 97.7197% (0.65 4.00 127.56) = 100.000% kept HB3 CYS 53 - HD2 PRO 93 6.69 +/- 0.88 0.042% * 0.5400% (0.72 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 93 7.05 +/- 1.25 0.040% * 0.4362% (0.58 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 10.37 +/- 0.62 0.003% * 0.2866% (0.38 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 93 12.12 +/- 0.51 0.001% * 0.5448% (0.73 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 22.84 +/- 0.60 0.000% * 0.4726% (0.63 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1070 (5.07, 3.34, 50.24 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 127.6: * O T HA PRO 93 - HD3 PRO 93 3.79 +/- 0.00 99.996% * 99.9331% (0.90 5.31 127.56) = 100.000% kept T HA PRO 93 - HD3 PRO 68 20.50 +/- 0.51 0.004% * 0.0669% (0.16 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.514, support = 2.99, residual support = 51.3: HG3 PRO 52 - HD3 PRO 93 2.05 +/- 0.31 94.918% * 7.7477% (0.28 1.50 3.90) = 61.695% kept * O T HB2 PRO 93 - HD3 PRO 93 3.53 +/- 0.00 5.054% * 90.3370% (0.90 5.40 127.56) = 38.304% kept T HB2 ARG+ 54 - HD3 PRO 93 9.68 +/- 0.49 0.011% * 0.2903% (0.78 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 93 10.44 +/- 0.49 0.008% * 0.2680% (0.72 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 93 12.03 +/- 0.42 0.003% * 0.1033% (0.28 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 93 16.55 +/- 0.53 0.000% * 0.1895% (0.51 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 68 13.07 +/- 0.97 0.002% * 0.0337% (0.09 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 68 16.35 +/- 2.09 0.001% * 0.0224% (0.06 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 93 21.49 +/- 0.63 0.000% * 0.1895% (0.51 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 68 16.70 +/- 0.85 0.000% * 0.0337% (0.09 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 68 16.02 +/- 0.77 0.001% * 0.0184% (0.05 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 93 21.94 +/- 1.21 0.000% * 0.0931% (0.25 0.02 0.02) = 0.000% T HB2 PRO 93 - HD3 PRO 68 19.84 +/- 0.51 0.000% * 0.0596% (0.16 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 18.57 +/- 1.36 0.000% * 0.0290% (0.08 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 68 17.89 +/- 0.66 0.000% * 0.0166% (0.04 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 22.49 +/- 0.59 0.000% * 0.0517% (0.14 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 68 21.62 +/- 3.41 0.000% * 0.0245% (0.07 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 28.32 +/- 0.16 0.000% * 0.1629% (0.44 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 93 27.81 +/- 1.22 0.000% * 0.1256% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 23.09 +/- 0.81 0.000% * 0.0477% (0.13 0.02 0.02) = 0.000% HG3 PRO 52 - HD3 PRO 68 23.81 +/- 0.61 0.000% * 0.0184% (0.05 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 93 36.52 +/- 2.77 0.000% * 0.1376% (0.37 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1072 (1.81, 3.34, 50.24 ppm): 20 chemical-shift based assignments, quality = 0.896, support = 4.0, residual support = 127.5: * O T HG2 PRO 93 - HD3 PRO 93 2.91 +/- 0.00 74.277% * 96.6997% (0.90 4.00 127.56) = 99.959% kept T HB3 PRO 52 - HD3 PRO 93 3.87 +/- 0.09 13.430% * 0.1492% (0.28 0.02 3.90) = 0.028% QB LYS+ 66 - HD3 PRO 68 4.31 +/- 0.62 11.104% * 0.0772% (0.14 0.02 0.02) = 0.012% QB LYS+ 65 - HD3 PRO 68 6.22 +/- 0.95 1.086% * 0.0719% (0.13 0.02 0.02) = 0.001% HB2 LEU 71 - HD3 PRO 68 11.33 +/- 0.57 0.022% * 0.0689% (0.13 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 68 10.93 +/- 1.49 0.041% * 0.0266% (0.05 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 17.22 +/- 0.27 0.002% * 0.4039% (0.75 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 17.84 +/- 0.44 0.001% * 0.4336% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 68 11.59 +/- 1.10 0.023% * 0.0239% (0.04 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 13.95 +/- 1.24 0.007% * 0.0625% (0.12 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 18.62 +/- 0.42 0.001% * 0.2737% (0.51 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 20.29 +/- 0.57 0.001% * 0.3511% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 21.76 +/- 0.47 0.000% * 0.4463% (0.83 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 22.23 +/- 0.72 0.000% * 0.3872% (0.72 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 18.04 +/- 1.17 0.001% * 0.0794% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 93 21.45 +/- 0.56 0.000% * 0.1492% (0.28 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 93 21.60 +/- 0.78 0.000% * 0.1344% (0.25 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 18.73 +/- 1.49 0.001% * 0.0487% (0.09 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 20.93 +/- 0.76 0.001% * 0.0860% (0.16 0.02 0.02) = 0.000% T HB3 PRO 52 - HD3 PRO 68 24.70 +/- 0.53 0.000% * 0.0266% (0.05 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1073 (3.58, 3.34, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 127.6: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.995% * 98.6141% (0.65 4.00 127.56) = 100.000% kept HA THR 77 - HD3 PRO 93 9.45 +/- 0.75 0.005% * 0.6090% (0.80 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 19.04 +/- 0.57 0.000% * 0.4931% (0.65 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 22.09 +/- 0.47 0.000% * 0.0878% (0.12 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 22.84 +/- 0.60 0.000% * 0.0878% (0.12 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 24.34 +/- 0.47 0.000% * 0.1084% (0.14 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1074 (3.34, 3.34, 50.24 ppm): 2 diagonal assignments: * HD3 PRO 93 - HD3 PRO 93 (0.80) kept HD3 PRO 68 - HD3 PRO 68 (0.14) kept Peak 1075 (5.07, 5.07, 63.17 ppm): 1 diagonal assignment: * HA PRO 93 - HA PRO 93 (1.00) kept Peak 1076 (2.06, 5.07, 63.17 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 127.6: * O T HB2 PRO 93 - HA PRO 93 2.30 +/- 0.00 99.183% * 98.3650% (1.00 5.98 127.56) = 99.999% kept HG3 PRO 52 - HA PRO 93 5.26 +/- 0.46 0.785% * 0.1016% (0.31 0.02 3.90) = 0.001% HB VAL 108 - HA PRO 93 9.66 +/- 0.56 0.019% * 0.2635% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA PRO 93 11.64 +/- 0.49 0.006% * 0.2854% (0.87 0.02 0.02) = 0.000% HG2 PRO 58 - HA PRO 93 12.08 +/- 0.39 0.005% * 0.1016% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 15.39 +/- 0.62 0.001% * 0.1863% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 17.89 +/- 0.56 0.000% * 0.1863% (0.57 0.02 0.02) = 0.000% T HG3 GLN 30 - HA PRO 93 18.46 +/- 1.19 0.000% * 0.0915% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.81 +/- 0.20 0.000% * 0.1602% (0.49 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 93 24.86 +/- 1.25 0.000% * 0.1235% (0.38 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 93 33.50 +/- 2.88 0.000% * 0.1353% (0.41 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.81, 5.07, 63.17 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 127.6: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 97.459% * 97.9201% (1.00 5.31 127.56) = 99.997% kept HB3 PRO 52 - HA PRO 93 7.38 +/- 0.20 2.409% * 0.1138% (0.31 0.02 3.90) = 0.003% QB LYS+ 65 - HA PRO 93 15.51 +/- 0.37 0.028% * 0.3078% (0.84 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 93 15.86 +/- 0.47 0.025% * 0.3305% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 93 15.37 +/- 0.41 0.029% * 0.2087% (0.57 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 16.60 +/- 0.54 0.019% * 0.2676% (0.73 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 18.99 +/- 0.40 0.008% * 0.3402% (0.92 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 18.66 +/- 0.74 0.009% * 0.2951% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HA PRO 93 19.08 +/- 0.79 0.008% * 0.1025% (0.28 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 93 19.91 +/- 0.69 0.006% * 0.1138% (0.31 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 1078 (3.58, 5.07, 63.17 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.31, residual support = 127.5: * O T HD2 PRO 93 - HA PRO 93 3.98 +/- 0.00 97.527% * 99.1658% (0.73 5.31 127.56) = 99.988% kept HA THR 77 - HA PRO 93 7.46 +/- 0.48 2.447% * 0.4610% (0.90 0.02 0.02) = 0.012% HB2 TRP 27 - HA PRO 93 15.72 +/- 0.47 0.026% * 0.3732% (0.73 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.28 A, kept. Peak 1079 (3.34, 5.07, 63.17 ppm): 6 chemical-shift based assignments, quality = 0.896, support = 5.31, residual support = 127.5: * O T HD3 PRO 93 - HA PRO 93 3.79 +/- 0.00 90.693% * 98.2738% (0.90 5.31 127.56) = 99.959% kept HB3 CYS 53 - HA PRO 93 5.85 +/- 0.62 8.176% * 0.4088% (0.99 0.02 0.02) = 0.037% QB PHE 55 - HA PRO 93 8.79 +/- 0.96 0.711% * 0.3302% (0.80 0.02 0.02) = 0.003% HB2 PHE 59 - HA PRO 93 9.71 +/- 0.83 0.363% * 0.2170% (0.53 0.02 0.02) = 0.001% HD2 ARG+ 54 - HA PRO 93 13.15 +/- 0.49 0.053% * 0.4124% (1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 20.50 +/- 0.51 0.004% * 0.3578% (0.87 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1081 (2.06, 2.06, 34.10 ppm): 2 diagonal assignments: * HB2 PRO 93 - HB2 PRO 93 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.02) kept Peak 1082 (1.81, 2.06, 34.10 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 127.6: * O T HG2 PRO 93 - HB2 PRO 93 2.96 +/- 0.00 98.180% * 97.7682% (1.00 5.40 127.56) = 99.998% kept T HB3 PRO 52 - HB2 PRO 93 6.28 +/- 0.43 1.213% * 0.1118% (0.31 0.02 3.90) = 0.001% HB2 LEU 71 - HG3 GLN 30 7.56 +/- 0.82 0.434% * 0.0226% (0.06 0.02 0.02) = 0.000% HB VAL 41 - HG3 GLN 30 9.78 +/- 1.50 0.119% * 0.0205% (0.06 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 14.35 +/- 0.25 0.008% * 0.3026% (0.84 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 15.07 +/- 0.39 0.006% * 0.3249% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 17.55 +/- 0.53 0.002% * 0.2630% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 93 16.89 +/- 0.41 0.003% * 0.2051% (0.57 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 19.04 +/- 0.75 0.001% * 0.2900% (0.80 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 20.19 +/- 0.37 0.001% * 0.3344% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HB2 PRO 93 18.26 +/- 0.73 0.002% * 0.1007% (0.28 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 93 19.12 +/- 0.65 0.001% * 0.1118% (0.31 0.02 0.02) = 0.000% T HB3 GLN 17 - HG3 GLN 30 13.03 +/- 1.32 0.017% * 0.0078% (0.02 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 GLN 30 15.97 +/- 1.13 0.004% * 0.0160% (0.04 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 GLN 30 16.87 +/- 0.80 0.003% * 0.0236% (0.07 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 GLN 30 17.50 +/- 0.92 0.002% * 0.0261% (0.07 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 GLN 30 17.48 +/- 0.75 0.002% * 0.0253% (0.07 0.02 0.02) = 0.000% T HG2 PRO 93 - HG3 GLN 30 21.72 +/- 1.26 0.001% * 0.0282% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 GLN 30 25.27 +/- 1.14 0.000% * 0.0087% (0.02 0.02 0.02) = 0.000% HG LEU 123 - HG3 GLN 30 25.43 +/- 0.99 0.000% * 0.0087% (0.02 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1083 (3.58, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 127.5: * O T HD2 PRO 93 - HB2 PRO 93 4.04 +/- 0.00 94.198% * 99.0869% (0.73 5.40 127.56) = 99.995% kept HA THR 77 - HB2 PRO 93 9.10 +/- 0.54 0.775% * 0.4534% (0.90 0.02 0.02) = 0.004% HB2 TRP 27 - HG3 GLN 30 6.96 +/- 0.88 4.979% * 0.0286% (0.06 0.02 0.02) = 0.002% HB2 TRP 27 - HB2 PRO 93 17.09 +/- 0.66 0.017% * 0.3671% (0.73 0.02 0.02) = 0.000% HA THR 77 - HG3 GLN 30 15.89 +/- 1.22 0.028% * 0.0353% (0.07 0.02 0.02) = 0.000% T HD2 PRO 93 - HG3 GLN 30 22.33 +/- 1.19 0.003% * 0.0286% (0.06 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 1084 (3.34, 2.06, 34.10 ppm): 12 chemical-shift based assignments, quality = 0.895, support = 5.38, residual support = 127.2: * O T HD3 PRO 93 - HB2 PRO 93 3.53 +/- 0.00 61.145% * 98.1425% (0.90 5.40 127.56) = 99.743% kept HB3 CYS 53 - HB2 PRO 93 3.95 +/- 0.64 37.319% * 0.4019% (0.99 0.02 0.02) = 0.249% QB PHE 55 - HB2 PRO 93 7.16 +/- 0.92 1.063% * 0.3247% (0.80 0.02 0.02) = 0.006% HB2 PHE 59 - HB2 PRO 93 8.39 +/- 0.74 0.393% * 0.2133% (0.53 0.02 0.02) = 0.001% T HD2 ARG+ 54 - HB2 PRO 93 10.98 +/- 0.49 0.068% * 0.4054% (1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 PRO 93 19.84 +/- 0.51 0.002% * 0.3517% (0.87 0.02 0.02) = 0.000% T HD3 PRO 68 - HG3 GLN 30 17.89 +/- 0.66 0.004% * 0.0274% (0.07 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 GLN 30 20.11 +/- 1.12 0.002% * 0.0313% (0.08 0.02 0.02) = 0.000% T HD3 PRO 93 - HG3 GLN 30 21.94 +/- 1.21 0.001% * 0.0283% (0.07 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 GLN 30 20.70 +/- 1.36 0.002% * 0.0166% (0.04 0.02 0.02) = 0.000% QB PHE 55 - HG3 GLN 30 23.03 +/- 1.09 0.001% * 0.0253% (0.06 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 GLN 30 26.68 +/- 1.73 0.000% * 0.0316% (0.08 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1085 (5.07, 1.81, 24.81 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.31, residual support = 127.6: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 5.31 127.56) = 100.000% kept Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.06, 1.81, 24.81 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 127.5: * O T HB2 PRO 93 - HG2 PRO 93 2.96 +/- 0.00 85.317% * 98.1923% (1.00 5.40 127.56) = 99.980% kept T HG3 PRO 52 - HG2 PRO 93 4.06 +/- 0.36 14.386% * 0.1123% (0.31 0.02 3.90) = 0.019% HB2 ARG+ 54 - HG2 PRO 93 8.94 +/- 0.56 0.122% * 0.3156% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HG2 PRO 93 9.40 +/- 0.51 0.088% * 0.2913% (0.80 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 PRO 93 9.65 +/- 0.67 0.077% * 0.1123% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 13.70 +/- 0.56 0.009% * 0.2060% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 21.05 +/- 0.69 0.001% * 0.2060% (0.57 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 PRO 93 21.72 +/- 1.26 0.001% * 0.1011% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 26.95 +/- 0.24 0.000% * 0.1771% (0.49 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 93 27.10 +/- 1.37 0.000% * 0.1365% (0.38 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 93 35.65 +/- 2.69 0.000% * 0.1496% (0.41 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1087 (1.81, 1.81, 24.81 ppm): 1 diagonal assignment: * HG2 PRO 93 - HG2 PRO 93 (1.00) kept Peak 1088 (3.58, 1.81, 24.81 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 127.6: * O T HD2 PRO 93 - HG2 PRO 93 2.30 +/- 0.00 99.991% * 98.8948% (0.73 4.00 127.56) = 100.000% kept HA THR 77 - HG2 PRO 93 11.11 +/- 0.61 0.008% * 0.6107% (0.90 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 19.48 +/- 0.48 0.000% * 0.4945% (0.73 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.34, 1.81, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.0, residual support = 127.5: * O T HD3 PRO 93 - HG2 PRO 93 2.91 +/- 0.00 93.816% * 97.7197% (0.90 4.00 127.56) = 99.968% kept QB PHE 55 - HG2 PRO 93 5.61 +/- 1.15 3.359% * 0.4362% (0.80 0.02 0.02) = 0.016% HB3 CYS 53 - HG2 PRO 93 5.59 +/- 0.86 2.577% * 0.5400% (0.99 0.02 0.02) = 0.015% HB2 PHE 59 - HG2 PRO 93 8.22 +/- 0.66 0.209% * 0.2866% (0.53 0.02 0.02) = 0.001% HD2 ARG+ 54 - HG2 PRO 93 10.78 +/- 0.59 0.038% * 0.5448% (1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 20.93 +/- 0.76 0.001% * 0.4726% (0.87 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1090 (4.95, 4.95, 63.38 ppm): 1 diagonal assignment: * HA THR 94 - HA THR 94 (1.00) kept Peak 1091 (3.95, 4.95, 63.38 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.2: * O T HB THR 94 - HA THR 94 3.05 +/- 0.01 99.834% * 94.0553% (0.84 2.43 25.25) = 99.999% kept QB SER 117 - HA THR 94 11.15 +/- 0.34 0.042% * 0.3808% (0.41 0.02 0.02) = 0.000% QB SER 48 - HA THR 94 12.89 +/- 0.65 0.018% * 0.8550% (0.92 0.02 0.02) = 0.000% QB SER 85 - HA THR 94 13.08 +/- 0.36 0.016% * 0.7737% (0.84 0.02 0.02) = 0.000% HD2 PRO 52 - HA THR 94 10.38 +/- 0.23 0.065% * 0.1833% (0.20 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 13.85 +/- 0.15 0.011% * 0.6363% (0.69 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 15.55 +/- 0.42 0.006% * 0.7079% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 16.31 +/- 0.34 0.004% * 0.9263% (1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 17.92 +/- 0.32 0.002% * 0.7079% (0.76 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 22.41 +/- 0.37 0.001% * 0.7737% (0.84 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.05 A, kept. Peak 1092 (1.19, 4.95, 63.38 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.2: * O T QG2 THR 94 - HA THR 94 2.48 +/- 0.10 99.968% * 98.1164% (1.00 2.95 25.25) = 100.000% kept HB3 LYS+ 112 - HA THR 94 11.95 +/- 0.36 0.008% * 0.6633% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA THR 94 12.24 +/- 1.05 0.009% * 0.5323% (0.80 0.02 0.02) = 0.000% HG13 ILE 103 - HA THR 94 10.90 +/- 0.30 0.014% * 0.2052% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 18.16 +/- 0.53 0.001% * 0.4827% (0.73 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1093 (4.95, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.2: * O T HA THR 94 - HB THR 94 3.05 +/- 0.01 99.917% * 99.7953% (0.84 2.43 25.25) = 100.000% kept HA LYS+ 74 - HB THR 94 10.03 +/- 0.48 0.083% * 0.2047% (0.21 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1094 (3.95, 3.95, 72.97 ppm): 1 diagonal assignment: * HB THR 94 - HB THR 94 (0.70) kept Peak 1095 (1.19, 3.95, 72.97 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.2: * O T QG2 THR 94 - HB THR 94 2.16 +/- 0.01 99.989% * 97.7171% (0.84 2.43 25.25) = 100.000% kept HG13 ILE 103 - HB THR 94 10.35 +/- 0.30 0.009% * 0.2487% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB THR 94 14.91 +/- 0.37 0.001% * 0.8039% (0.83 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 15.08 +/- 1.06 0.001% * 0.6452% (0.67 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 17.72 +/- 0.62 0.000% * 0.5851% (0.61 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.95, 1.19, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.2: * O T HA THR 94 - QG2 THR 94 2.48 +/- 0.10 99.965% * 99.8313% (1.00 2.95 25.25) = 100.000% kept HA LYS+ 74 - QG2 THR 94 9.42 +/- 0.35 0.035% * 0.1687% (0.25 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1097 (3.95, 1.19, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.2: * O T HB THR 94 - QG2 THR 94 2.16 +/- 0.01 99.955% * 94.0419% (0.84 2.43 25.25) = 100.000% kept QB SER 85 - QG2 THR 94 9.22 +/- 0.34 0.017% * 0.7754% (0.84 0.02 0.02) = 0.000% QB SER 48 - QG2 THR 94 11.43 +/- 0.55 0.005% * 0.8570% (0.92 0.02 0.02) = 0.000% QB SER 117 - QG2 THR 94 9.97 +/- 0.35 0.011% * 0.3817% (0.41 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 13.20 +/- 0.46 0.002% * 0.7095% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 THR 94 10.66 +/- 0.14 0.007% * 0.1837% (0.20 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 14.52 +/- 0.36 0.001% * 0.9283% (1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 13.71 +/- 0.10 0.002% * 0.6377% (0.69 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 16.00 +/- 0.30 0.001% * 0.7095% (0.76 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 19.28 +/- 0.37 0.000% * 0.7754% (0.84 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.19, 1.19, 21.81 ppm): 1 diagonal assignment: * QG2 THR 94 - QG2 THR 94 (1.00) kept Peak 1099 (5.96, 5.96, 55.53 ppm): 1 diagonal assignment: * HA PHE 95 - HA PHE 95 (1.00) kept Peak 1100 (3.20, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HB2 PHE 95 - HA PHE 95 3.07 +/- 0.01 100.000% *100.0000% (1.00 3.44 73.47) = 100.000% kept Distance limit 3.79 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 2.61 +/- 0.05 99.993% * 99.3383% (1.00 4.00 73.47) = 100.000% kept HG2 GLN 116 - HA PHE 95 13.11 +/- 0.56 0.007% * 0.4923% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HA PHE 95 20.95 +/- 0.35 0.000% * 0.1694% (0.34 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1102 (5.96, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HA PHE 95 - HB2 PHE 95 3.07 +/- 0.01 100.000% *100.0000% (1.00 3.44 73.47) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1103 (3.20, 3.20, 40.96 ppm): 1 diagonal assignment: * HB2 PHE 95 - HB2 PHE 95 (1.00) kept Peak 1104 (2.54, 3.20, 40.96 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB3 PHE 95 - HB2 PHE 95 1.75 +/- 0.00 99.998% * 99.2020% (1.00 3.31 73.47) = 100.000% kept HG2 GLN 116 - HB2 PHE 95 10.77 +/- 0.51 0.002% * 0.5937% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 PHE 95 23.66 +/- 0.30 0.000% * 0.2043% (0.34 0.02 0.02) = 0.000% Distance limit 2.70 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 2.61 +/- 0.05 100.000% *100.0000% (1.00 4.00 73.47) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1106 (3.20, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB2 PHE 95 - HB3 PHE 95 1.75 +/- 0.00 100.000% *100.0000% (1.00 3.31 73.47) = 100.000% kept Distance limit 2.67 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 = 115.6: * O T HB2 MET 96 - HA MET 96 3.04 +/- 0.03 98.913% * 98.5022% (0.98 5.00 115.56) = 99.998% kept HB2 ASP- 105 - HA MET 96 6.52 +/- 0.21 1.043% * 0.1620% (0.40 0.02 0.02) = 0.002% HB VAL 70 - HA MET 96 12.02 +/- 0.35 0.026% * 0.3011% (0.75 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 14.55 +/- 0.38 0.008% * 0.2861% (0.71 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 15.64 +/- 0.37 0.005% * 0.2549% (0.63 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 16.92 +/- 0.40 0.003% * 0.2706% (0.67 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 20.04 +/- 0.32 0.001% * 0.2231% (0.55 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1110 (1.93, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.6: * O T HB3 MET 96 - HA MET 96 2.67 +/- 0.09 99.982% * 98.9690% (0.98 5.00 115.56) = 100.000% kept HB2 LEU 40 - HA MET 96 11.47 +/- 0.46 0.017% * 0.3170% (0.78 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 22.96 +/- 1.94 0.000% * 0.3434% (0.85 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA MET 96 18.95 +/- 0.26 0.001% * 0.0987% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 31.02 +/- 3.23 0.000% * 0.2719% (0.67 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1111 (2.61, 5.31, 54.03 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.6: * O T HG2 MET 96 - HA MET 96 3.05 +/- 0.56 99.989% * 99.8313% (0.98 4.44 115.56) = 100.000% kept T HB2 PRO 52 - HA MET 96 14.83 +/- 0.16 0.011% * 0.1687% (0.37 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1112 (2.47, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.6: * O T HG3 MET 96 - HA MET 96 2.63 +/- 0.39 99.821% * 98.8561% (0.59 4.44 115.56) = 100.000% kept HB3 TRP 87 - HA MET 96 8.21 +/- 0.49 0.170% * 0.1634% (0.22 0.02 0.02) = 0.000% HB3 ASP- 62 - HA MET 96 14.15 +/- 0.46 0.006% * 0.1634% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HA MET 96 16.34 +/- 0.43 0.003% * 0.2041% (0.27 0.02 0.02) = 0.000% HG2 GLU- 36 - HA MET 96 19.99 +/- 0.86 0.001% * 0.6130% (0.82 0.02 0.02) = 0.000% Distance limit 4.27 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 = 115.6: * O T HA MET 96 - HB2 MET 96 3.04 +/- 0.03 99.655% * 99.9092% (0.98 5.00 115.56) = 100.000% kept HA PHE 72 - HB2 MET 96 7.89 +/- 0.40 0.345% * 0.0908% (0.22 0.02 0.02) = 0.000% Distance limit 3.80 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 = 115.6: * O T HB3 MET 96 - HB2 MET 96 1.75 +/- 0.00 99.998% * 98.9690% (1.00 5.00 115.56) = 100.000% kept HB2 LEU 40 - HB2 MET 96 11.11 +/- 0.49 0.002% * 0.3170% (0.80 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 20.64 +/- 1.93 0.000% * 0.3434% (0.87 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB2 MET 96 19.35 +/- 0.36 0.000% * 0.0987% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 28.83 +/- 3.18 0.000% * 0.2719% (0.69 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 1116 (2.61, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.6: * O T HG2 MET 96 - HB2 MET 96 2.66 +/- 0.35 99.997% * 99.8313% (1.00 4.44 115.56) = 100.000% kept T HB2 PRO 52 - HB2 MET 96 15.49 +/- 0.26 0.003% * 0.1687% (0.38 0.02 0.02) = 0.000% Distance limit 4.03 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 = 115.6: * O T HG3 MET 96 - HB2 MET 96 2.65 +/- 0.18 99.674% * 98.8561% (0.61 4.44 115.56) = 99.999% kept HB3 TRP 87 - HB2 MET 96 7.03 +/- 0.33 0.320% * 0.1634% (0.22 0.02 0.02) = 0.001% HG2 GLU- 36 - HB2 MET 96 18.06 +/- 0.95 0.001% * 0.6130% (0.84 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 MET 96 14.74 +/- 0.49 0.004% * 0.1634% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 MET 96 18.51 +/- 0.40 0.001% * 0.2041% (0.28 0.02 0.02) = 0.000% Distance limit 3.33 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 = 115.6: * O T HA MET 96 - HB3 MET 96 2.67 +/- 0.09 99.939% * 99.9092% (0.98 5.00 115.56) = 100.000% kept HA PHE 72 - HB3 MET 96 9.27 +/- 0.40 0.061% * 0.0908% (0.22 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1119 (2.21, 1.93, 36.87 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.6: * O T HB2 MET 96 - HB3 MET 96 1.75 +/- 0.00 99.993% * 98.5022% (1.00 5.00 115.56) = 100.000% kept HB2 ASP- 105 - HB3 MET 96 9.14 +/- 0.21 0.005% * 0.1620% (0.41 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 12.69 +/- 0.40 0.001% * 0.3011% (0.76 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 96 13.27 +/- 0.42 0.001% * 0.2549% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 15.56 +/- 0.56 0.000% * 0.2861% (0.73 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 16.17 +/- 0.54 0.000% * 0.2706% (0.69 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 17.78 +/- 0.34 0.000% * 0.2231% (0.57 0.02 0.02) = 0.000% Distance limit 2.56 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 = 115.6: * O T HG2 MET 96 - HB3 MET 96 2.64 +/- 0.21 99.995% * 99.8313% (1.00 4.44 115.56) = 100.000% kept T HB2 PRO 52 - HB3 MET 96 14.27 +/- 0.24 0.005% * 0.1687% (0.38 0.02 0.02) = 0.000% Distance limit 3.88 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 = 115.6: * O T HG3 MET 96 - HB3 MET 96 2.98 +/- 0.08 98.456% * 98.8561% (0.61 4.44 115.56) = 99.997% kept HB3 TRP 87 - HB3 MET 96 6.10 +/- 0.41 1.534% * 0.1634% (0.22 0.02 0.02) = 0.003% HB3 ASP- 62 - HB3 MET 96 14.98 +/- 0.55 0.006% * 0.1634% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 MET 96 19.67 +/- 0.91 0.001% * 0.6130% (0.84 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 MET 96 17.89 +/- 0.40 0.002% * 0.2041% (0.28 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1123 (5.31, 2.61, 32.67 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.6: * O T HA MET 96 - HG2 MET 96 3.05 +/- 0.56 99.863% * 99.7361% (0.98 4.44 115.56) = 100.000% kept HA PHE 72 - HG2 MET 96 10.19 +/- 0.36 0.122% * 0.1020% (0.22 0.02 0.02) = 0.000% T HA MET 96 - HB2 PRO 52 14.83 +/- 0.16 0.011% * 0.1319% (0.29 0.02 0.02) = 0.000% HA PHE 72 - HB2 PRO 52 18.44 +/- 0.34 0.003% * 0.0300% (0.07 0.02 0.02) = 0.000% Distance limit 4.41 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 = 115.6: * O T HB2 MET 96 - HG2 MET 96 2.66 +/- 0.35 99.855% * 97.7069% (1.00 4.44 115.56) = 100.000% kept HB2 ASP- 105 - HG2 MET 96 8.94 +/- 0.56 0.111% * 0.1809% (0.41 0.02 0.02) = 0.000% HB VAL 70 - HG2 MET 96 13.10 +/- 0.49 0.008% * 0.3362% (0.76 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 MET 96 13.93 +/- 0.76 0.006% * 0.3195% (0.73 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 15.18 +/- 0.48 0.004% * 0.2846% (0.65 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 PRO 52 13.81 +/- 0.80 0.007% * 0.0836% (0.19 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 17.40 +/- 0.67 0.002% * 0.3022% (0.69 0.02 0.02) = 0.000% T HB2 MET 96 - HB2 PRO 52 15.49 +/- 0.26 0.003% * 0.1292% (0.29 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 17.78 +/- 0.48 0.001% * 0.2491% (0.57 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 PRO 52 17.31 +/- 0.41 0.002% * 0.0531% (0.12 0.02 0.02) = 0.000% QG GLN 17 - HB2 PRO 52 19.76 +/- 0.70 0.001% * 0.0888% (0.20 0.02 0.02) = 0.000% HB VAL 70 - HB2 PRO 52 21.46 +/- 0.61 0.000% * 0.0988% (0.22 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 PRO 52 26.75 +/- 0.53 0.000% * 0.0732% (0.17 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 PRO 52 28.78 +/- 0.55 0.000% * 0.0939% (0.21 0.02 0.02) = 0.000% Distance limit 3.31 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 = 115.6: * O T HB3 MET 96 - HG2 MET 96 2.64 +/- 0.21 99.159% * 98.3772% (1.00 4.44 115.56) = 100.000% kept HB3 ARG+ 54 - HB2 PRO 52 5.98 +/- 0.28 0.822% * 0.0324% (0.07 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 96 12.10 +/- 0.60 0.013% * 0.3547% (0.80 0.02 0.02) = 0.000% T HB3 MET 96 - HB2 PRO 52 14.27 +/- 0.24 0.004% * 0.1301% (0.29 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 22.77 +/- 1.83 0.000% * 0.3843% (0.87 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG2 MET 96 20.88 +/- 0.56 0.000% * 0.1105% (0.25 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 PRO 52 23.65 +/- 0.70 0.000% * 0.1042% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 30.70 +/- 3.24 0.000% * 0.3043% (0.69 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 PRO 52 28.39 +/- 1.73 0.000% * 0.1129% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 52 37.60 +/- 2.55 0.000% * 0.0894% (0.20 0.02 0.02) = 0.000% Distance limit 3.26 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 = 115.6: * O T HG3 MET 96 - HG2 MET 96 1.75 +/- 0.00 99.943% * 98.2230% (0.61 4.00 115.56) = 100.000% kept HB3 TRP 87 - HG2 MET 96 6.24 +/- 0.50 0.056% * 0.1803% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 MET 96 18.53 +/- 1.10 0.000% * 0.6763% (0.84 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 PRO 52 13.52 +/- 0.69 0.000% * 0.0661% (0.08 0.02 0.02) = 0.000% HB3 ASP- 62 - HG2 MET 96 16.69 +/- 0.57 0.000% * 0.1803% (0.22 0.02 0.02) = 0.000% T HG3 MET 96 - HB2 PRO 52 16.79 +/- 0.38 0.000% * 0.1443% (0.18 0.02 0.02) = 0.000% T HB3 ASP- 62 - HB2 PRO 52 14.70 +/- 0.85 0.000% * 0.0530% (0.07 0.02 0.02) = 0.000% HG3 GLN 116 - HG2 MET 96 19.28 +/- 0.67 0.000% * 0.2251% (0.28 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 PRO 52 15.79 +/- 0.33 0.000% * 0.0530% (0.07 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 PRO 52 32.53 +/- 1.33 0.000% * 0.1987% (0.25 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1128 (5.31, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.6: * O T HA MET 96 - HG3 MET 96 2.63 +/- 0.39 99.941% * 99.8978% (0.59 4.44 115.56) = 100.000% kept HA PHE 72 - HG3 MET 96 9.82 +/- 0.66 0.059% * 0.1022% (0.14 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1129 (2.21, 2.47, 32.67 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.6: * O T HB2 MET 96 - HG3 MET 96 2.65 +/- 0.18 99.829% * 98.3170% (0.61 4.44 115.56) = 100.000% kept HB2 ASP- 105 - HG3 MET 96 8.13 +/- 0.48 0.148% * 0.1820% (0.25 0.02 0.02) = 0.000% HB VAL 70 - HG3 MET 96 12.33 +/- 0.73 0.011% * 0.3383% (0.46 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 13.21 +/- 0.72 0.007% * 0.3215% (0.44 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 15.80 +/- 0.49 0.002% * 0.2864% (0.39 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 17.20 +/- 0.64 0.001% * 0.3041% (0.42 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 18.34 +/- 0.77 0.001% * 0.2506% (0.34 0.02 0.02) = 0.000% Distance limit 3.06 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 = 115.6: * O T HB3 MET 96 - HG3 MET 96 2.98 +/- 0.08 99.958% * 98.8408% (0.61 4.44 115.56) = 100.000% kept HB2 LEU 40 - HG3 MET 96 11.21 +/- 0.72 0.040% * 0.3564% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 22.54 +/- 2.07 0.001% * 0.3861% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG3 MET 96 21.01 +/- 0.40 0.001% * 0.1110% (0.15 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 30.39 +/- 3.28 0.000% * 0.3057% (0.42 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.61, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.6: * O T HG2 MET 96 - HG3 MET 96 1.75 +/- 0.00 100.000% * 99.8127% (0.61 4.00 115.56) = 100.000% kept T HB2 PRO 52 - HG3 MET 96 16.79 +/- 0.38 0.000% * 0.1873% (0.23 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.47, 2.47, 32.67 ppm): 1 diagonal assignment: * HG3 MET 96 - HG3 MET 96 (0.37) kept Peak 1133 (5.36, 5.36, 56.63 ppm): 1 diagonal assignment: * HA PHE 97 - HA PHE 97 (1.00) kept Peak 1134 (2.99, 5.36, 56.63 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.89, residual support = 62.7: * O T HB2 PHE 97 - HA PHE 97 3.07 +/- 0.01 99.252% * 98.0625% (1.00 2.89 62.67) = 99.997% kept QE LYS+ 106 - HA PHE 97 8.46 +/- 0.84 0.287% * 0.4921% (0.73 0.02 12.04) = 0.001% QE LYS+ 99 - HA PHE 97 7.88 +/- 0.43 0.382% * 0.2786% (0.41 0.02 0.02) = 0.001% HB3 PHE 60 - HA PHE 97 10.84 +/- 0.40 0.053% * 0.3565% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 97 12.93 +/- 0.25 0.018% * 0.6762% (1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA PHE 97 14.71 +/- 0.40 0.008% * 0.1341% (0.20 0.02 0.02) = 0.000% Distance limit 4.00 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 = 62.7: * O T HB3 PHE 97 - HA PHE 97 2.51 +/- 0.08 99.984% * 98.4072% (0.95 3.44 62.67) = 100.000% kept HB2 GLU- 100 - HA PHE 97 11.21 +/- 0.53 0.014% * 0.4392% (0.73 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 16.49 +/- 0.32 0.001% * 0.5052% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 17.99 +/- 0.30 0.001% * 0.5424% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HA PHE 97 17.73 +/- 0.83 0.001% * 0.1059% (0.18 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1136 (5.36, 2.99, 40.60 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.89, residual support = 62.7: * O T HA PHE 97 - HB2 PHE 97 3.07 +/- 0.01 100.000% *100.0000% (1.00 2.89 62.67) = 100.000% kept Distance limit 3.79 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 = 62.7: * O T HB3 PHE 97 - HB2 PHE 97 1.75 +/- 0.00 99.998% * 98.3470% (0.95 3.31 62.67) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 11.43 +/- 0.82 0.001% * 0.4558% (0.73 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 14.64 +/- 0.35 0.000% * 0.5243% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 18.14 +/- 0.29 0.000% * 0.5630% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 97 19.79 +/- 0.74 0.000% * 0.1099% (0.18 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1139 (5.36, 2.36, 40.60 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.44, residual support = 62.7: * O T HA PHE 97 - HB3 PHE 97 2.51 +/- 0.08 100.000% *100.0000% (0.95 3.44 62.67) = 100.000% kept Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1140 (2.99, 2.36, 40.60 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.7: * O T HB2 PHE 97 - HB3 PHE 97 1.75 +/- 0.00 99.963% * 98.3030% (0.95 3.31 62.67) = 100.000% kept QE LYS+ 99 - HB3 PHE 97 7.16 +/- 0.56 0.027% * 0.2440% (0.39 0.02 0.02) = 0.000% QE LYS+ 106 - HB3 PHE 97 8.45 +/- 0.60 0.009% * 0.4310% (0.69 0.02 12.04) = 0.000% HB3 PHE 60 - HB3 PHE 97 11.63 +/- 0.49 0.001% * 0.3123% (0.50 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 15.41 +/- 0.27 0.000% * 0.5922% (0.94 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 PHE 97 14.80 +/- 0.48 0.000% * 0.1175% (0.19 0.02 0.02) = 0.000% Distance limit 2.64 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 = 77.6: * O T QB LEU 98 - HA LEU 98 2.21 +/- 0.09 99.943% * 97.0778% (0.87 4.97 77.62) = 100.000% kept HD3 LYS+ 121 - HA LEU 98 10.76 +/- 1.18 0.010% * 0.4499% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LEU 98 8.46 +/- 0.38 0.034% * 0.0890% (0.20 0.02 0.65) = 0.000% HB3 LEU 67 - HA LEU 98 12.32 +/- 1.28 0.004% * 0.0890% (0.20 0.02 0.02) = 0.000% HB2 LEU 80 - HA LEU 98 16.59 +/- 0.97 0.001% * 0.4342% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HA LEU 98 12.67 +/- 0.93 0.003% * 0.0694% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 98 13.78 +/- 0.49 0.002% * 0.1122% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 17.37 +/- 0.47 0.000% * 0.4489% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 16.92 +/- 0.82 0.001% * 0.2729% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 16.54 +/- 0.32 0.001% * 0.2367% (0.53 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 17.04 +/- 0.96 0.001% * 0.2190% (0.49 0.02 0.02) = 0.000% QB ALA 61 - HA LEU 98 16.37 +/- 0.24 0.001% * 0.1389% (0.31 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 22.99 +/- 2.39 0.000% * 0.2729% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 98 19.31 +/- 0.51 0.000% * 0.0890% (0.20 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1144 (0.71, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.953, support = 4.49, residual support = 72.8: * T QD1 LEU 98 - HA LEU 98 2.98 +/- 0.30 77.286% * 80.0937% (1.00 4.55 77.62) = 93.261% kept QD2 LEU 104 - HA LEU 98 3.83 +/- 0.50 22.698% * 19.7045% (0.31 3.63 6.20) = 6.739% kept QG2 ILE 19 - HA LEU 98 13.45 +/- 0.56 0.010% * 0.1322% (0.38 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 98 14.73 +/- 0.46 0.006% * 0.0697% (0.20 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1145 (0.55, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.995, support = 4.09, residual support = 72.9: * T QD2 LEU 98 - HA LEU 98 3.90 +/- 0.21 82.904% * 64.0515% (1.00 4.26 77.62) = 90.009% kept QG2 VAL 41 - HA LEU 98 5.26 +/- 0.40 16.590% * 35.5245% (0.95 2.50 30.27) = 9.990% kept QD2 LEU 63 - HA LEU 98 9.49 +/- 0.86 0.461% * 0.1235% (0.41 0.02 0.02) = 0.001% T QD1 LEU 80 - HA LEU 98 14.31 +/- 1.74 0.045% * 0.3004% (1.00 0.02 0.02) = 0.000% Distance limit 4.55 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 = 77.6: * O T HA LEU 98 - QB LEU 98 2.21 +/- 0.09 100.000% *100.0000% (0.87 4.97 77.62) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1147 (1.41, 1.41, 47.50 ppm): 1 diagonal assignment: * QB LEU 98 - QB LEU 98 (0.75) kept Peak 1148 (0.71, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.58, residual support = 77.6: * O T QD1 LEU 98 - QB LEU 98 2.14 +/- 0.14 99.076% * 99.5092% (0.87 3.58 77.62) = 99.998% kept QD2 LEU 104 - QB LEU 98 4.94 +/- 0.41 0.913% * 0.1718% (0.27 0.02 6.20) = 0.002% T QG2 ILE 19 - QB LEU 98 10.78 +/- 0.59 0.007% * 0.2089% (0.33 0.02 0.02) = 0.000% T QD1 ILE 19 - QB LEU 98 11.93 +/- 0.54 0.004% * 0.1101% (0.17 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1149 (0.55, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.864, support = 3.32, residual support = 73.9: * O T QD2 LEU 98 - QB LEU 98 2.06 +/- 0.06 91.799% * 50.8657% (0.87 3.32 77.62) = 92.135% kept T QG2 VAL 41 - QB LEU 98 3.12 +/- 0.22 8.185% * 48.7017% (0.82 3.36 30.27) = 7.865% kept QD2 LEU 63 - QB LEU 98 9.37 +/- 0.75 0.012% * 0.1260% (0.36 0.02 0.02) = 0.000% T QD1 LEU 80 - QB LEU 98 11.38 +/- 1.60 0.005% * 0.3066% (0.87 0.02 0.02) = 0.000% Distance limit 3.13 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 = 4.55, residual support = 77.6: * T HA LEU 98 - QD1 LEU 98 2.98 +/- 0.30 100.000% *100.0000% (1.00 4.55 77.62) = 100.000% kept Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1151 (1.41, 0.71, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 3.58, residual support = 77.6: * O T QB LEU 98 - QD1 LEU 98 2.14 +/- 0.14 99.832% * 95.9809% (0.87 3.58 77.62) = 100.000% kept HB VAL 42 - QD1 LEU 98 7.64 +/- 1.25 0.105% * 0.1225% (0.20 0.02 0.65) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 10.70 +/- 1.05 0.010% * 0.6188% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 LEU 98 11.35 +/- 1.07 0.006% * 0.5972% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 98 9.38 +/- 0.94 0.022% * 0.0955% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 13.24 +/- 1.10 0.003% * 0.6174% (1.00 0.02 0.02) = 0.000% T HG LEU 80 - QD1 LEU 98 11.88 +/- 1.15 0.005% * 0.3012% (0.49 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 13.10 +/- 1.22 0.003% * 0.3256% (0.53 0.02 0.02) = 0.000% T HG12 ILE 19 - QD1 LEU 98 13.77 +/- 1.08 0.002% * 0.3753% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 98 11.73 +/- 1.07 0.005% * 0.1225% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 98 11.78 +/- 0.63 0.004% * 0.1543% (0.25 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 98 13.77 +/- 1.14 0.002% * 0.1910% (0.31 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 19.44 +/- 2.11 0.000% * 0.3753% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 98 16.76 +/- 1.26 0.001% * 0.1225% (0.20 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.975, support = 2.61, residual support = 75.7: * O T QD2 LEU 98 - QD1 LEU 98 2.07 +/- 0.06 95.616% * 63.5915% (1.00 2.68 77.62) = 97.507% kept QG2 VAL 41 - QD1 LEU 98 3.97 +/- 0.68 4.350% * 35.7390% (0.95 1.59 30.27) = 2.493% T QD1 LEU 80 - QD1 LEU 98 10.00 +/- 1.45 0.011% * 0.4744% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 98 8.81 +/- 1.28 0.022% * 0.1950% (0.41 0.02 0.02) = 0.000% Distance limit 2.45 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 = 4.26, residual support = 77.6: * T HA LEU 98 - QD2 LEU 98 3.90 +/- 0.21 99.945% * 99.7319% (1.00 4.26 77.62) = 100.000% kept T HA LEU 98 - QD1 LEU 80 14.31 +/- 1.74 0.055% * 0.2681% (0.57 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.673, support = 3.88, residual support = 79.8: * O T QB LEU 98 - QD2 LEU 98 2.06 +/- 0.06 43.665% * 41.5913% (0.87 3.32 77.62) = 56.618% kept O T HB2 LEU 80 - QD1 LEU 80 2.48 +/- 0.38 19.166% * 37.2021% (0.55 4.65 82.55) = 22.229% kept O HG LEU 80 - QD1 LEU 80 2.11 +/- 0.01 36.974% * 18.3505% (0.28 4.55 82.55) = 21.153% kept HB3 LYS+ 74 - QD1 LEU 80 7.37 +/- 1.31 0.033% * 0.1653% (0.57 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 98 6.85 +/- 0.83 0.042% * 0.0572% (0.20 0.02 0.65) = 0.000% HB3 LEU 73 - QD1 LEU 80 6.78 +/- 1.73 0.075% * 0.0256% (0.09 0.02 0.02) = 0.000% HB3 LEU 73 - QD2 LEU 98 7.77 +/- 0.93 0.021% * 0.0446% (0.15 0.02 0.02) = 0.000% T HB2 LEU 80 - QD2 LEU 98 10.35 +/- 0.90 0.003% * 0.2789% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 11.92 +/- 1.08 0.001% * 0.2890% (1.00 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 10.70 +/- 0.91 0.003% * 0.1407% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 11.92 +/- 0.75 0.001% * 0.2884% (1.00 0.02 0.02) = 0.000% T QB LEU 98 - QD1 LEU 80 11.38 +/- 1.60 0.002% * 0.1437% (0.50 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 98 10.01 +/- 0.66 0.003% * 0.0721% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 11.05 +/- 1.38 0.002% * 0.1005% (0.35 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 12.00 +/- 0.70 0.001% * 0.1753% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - QD2 LEU 98 11.00 +/- 1.00 0.002% * 0.0572% (0.20 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 13.36 +/- 0.92 0.001% * 0.1520% (0.53 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 98 13.25 +/- 0.77 0.001% * 0.0892% (0.31 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 13.53 +/- 1.06 0.001% * 0.0872% (0.30 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 80 12.61 +/- 1.83 0.001% * 0.0328% (0.11 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 80 13.63 +/- 1.20 0.001% * 0.0511% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 80 13.91 +/- 1.82 0.001% * 0.0413% (0.14 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 17.95 +/- 2.16 0.000% * 0.1753% (0.61 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 17.53 +/- 1.88 0.000% * 0.1005% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 98 15.92 +/- 0.90 0.000% * 0.0572% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 20.49 +/- 1.93 0.000% * 0.1657% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 80 16.74 +/- 1.99 0.000% * 0.0328% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 80 17.65 +/- 1.68 0.000% * 0.0328% (0.11 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 1156 (0.71, 0.55, 25.87 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 77.6: * O T QD1 LEU 98 - QD2 LEU 98 2.07 +/- 0.06 99.685% * 98.5584% (1.00 2.68 77.62) = 99.999% kept T QD2 LEU 104 - QD2 LEU 98 6.34 +/- 0.54 0.150% * 0.2270% (0.31 0.02 6.20) = 0.000% QG2 ILE 19 - QD1 LEU 80 6.89 +/- 1.13 0.105% * 0.1582% (0.22 0.02 0.02) = 0.000% T QD1 LEU 98 - QD1 LEU 80 10.00 +/- 1.45 0.012% * 0.4215% (0.57 0.02 0.02) = 0.000% QG2 ILE 19 - QD2 LEU 98 9.00 +/- 0.56 0.016% * 0.2760% (0.38 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 80 8.56 +/- 1.05 0.025% * 0.0834% (0.11 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 98 10.25 +/- 0.49 0.007% * 0.1455% (0.20 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 80 15.18 +/- 1.64 0.001% * 0.1301% (0.18 0.02 0.02) = 0.000% Distance limit 3.00 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 = 170.4: * O T HG3 LYS+ 99 - HA LYS+ 99 3.15 +/- 0.34 97.902% * 98.2978% (1.00 6.44 170.39) = 99.996% kept QG2 THR 39 - HA LYS+ 99 6.47 +/- 0.43 1.551% * 0.1974% (0.65 0.02 0.02) = 0.003% T HG3 LYS+ 38 - HA LYS+ 99 8.39 +/- 1.06 0.468% * 0.1145% (0.38 0.02 0.02) = 0.001% HG LEU 71 - HA LYS+ 99 11.23 +/- 0.54 0.054% * 0.3024% (0.99 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 15.99 +/- 0.95 0.007% * 0.2886% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 18.28 +/- 0.67 0.003% * 0.3044% (1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HA LYS+ 99 16.31 +/- 0.26 0.006% * 0.1254% (0.41 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 99 16.42 +/- 0.51 0.006% * 0.0679% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 20.09 +/- 0.84 0.002% * 0.1974% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LYS+ 99 23.28 +/- 0.35 0.001% * 0.1041% (0.34 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 1 structures by 0.02 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.521, support = 5.85, residual support = 170.4: O T HB3 LYS+ 99 - HA LYS+ 99 2.54 +/- 0.12 91.237% * 28.9132% (0.41 5.85 170.39) = 81.352% kept * T QD LYS+ 99 - HA LYS+ 99 3.77 +/- 0.12 8.651% * 69.8985% (1.00 5.82 170.39) = 18.648% kept QD LYS+ 102 - HA LYS+ 99 8.27 +/- 0.66 0.090% * 0.0535% (0.22 0.02 1.23) = 0.000% T QD LYS+ 106 - HA LYS+ 99 11.16 +/- 0.78 0.014% * 0.2398% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 99 13.33 +/- 0.93 0.006% * 0.2219% (0.92 0.02 0.02) = 0.000% T QG1 ILE 56 - HA LYS+ 99 17.31 +/- 0.32 0.001% * 0.1265% (0.53 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 99 17.15 +/- 0.81 0.001% * 0.0988% (0.41 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 99 22.74 +/- 0.36 0.000% * 0.1925% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 99 23.95 +/- 0.50 0.000% * 0.1651% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 99 22.67 +/- 0.27 0.000% * 0.0902% (0.38 0.02 0.02) = 0.000% Distance limit 3.29 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 = 170.4: * O T HG2 LYS+ 99 - HA LYS+ 99 2.37 +/- 0.27 98.442% * 98.2876% (1.00 7.08 170.39) = 99.999% kept HG LEU 98 - HA LYS+ 99 5.91 +/- 0.92 1.401% * 0.0618% (0.22 0.02 15.83) = 0.001% T HG2 LYS+ 38 - HA LYS+ 99 7.92 +/- 0.59 0.123% * 0.2722% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 99 10.26 +/- 0.60 0.022% * 0.2319% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 14.31 +/- 0.50 0.003% * 0.1572% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 15.11 +/- 0.32 0.002% * 0.2016% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 14.69 +/- 0.49 0.002% * 0.1245% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 99 14.24 +/- 0.95 0.003% * 0.0857% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 18.96 +/- 0.61 0.000% * 0.1907% (0.69 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 99 17.40 +/- 0.30 0.001% * 0.0947% (0.34 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 99 16.23 +/- 0.31 0.001% * 0.0428% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 22.39 +/- 0.44 0.000% * 0.2490% (0.90 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.42, residual support = 170.4: * T QE LYS+ 99 - HA LYS+ 99 3.98 +/- 0.16 95.676% * 99.1063% (1.00 5.42 170.39) = 99.990% kept T QE LYS+ 102 - HA LYS+ 99 8.66 +/- 0.92 1.629% * 0.2513% (0.69 0.02 1.23) = 0.004% T QE LYS+ 38 - HA LYS+ 99 8.92 +/- 0.55 0.866% * 0.3281% (0.90 0.02 0.02) = 0.003% HB2 PHE 97 - HA LYS+ 99 7.75 +/- 0.28 1.800% * 0.1504% (0.41 0.02 0.02) = 0.003% HB3 TRP 27 - HA LYS+ 99 15.38 +/- 0.42 0.030% * 0.1640% (0.45 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1164 (4.38, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.0, residual support = 170.4: * O T HA LYS+ 99 - HB2 LYS+ 99 3.01 +/- 0.10 89.743% * 98.7202% (1.00 7.00 170.39) = 99.992% kept HA LEU 40 - HB2 LYS+ 99 4.52 +/- 0.56 10.124% * 0.0703% (0.25 0.02 14.06) = 0.008% HA ASN 35 - HB2 LYS+ 99 9.14 +/- 0.38 0.119% * 0.2722% (0.97 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 14.39 +/- 0.92 0.008% * 0.2447% (0.87 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 20.93 +/- 0.52 0.001% * 0.2668% (0.95 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 21.92 +/- 0.33 0.001% * 0.2356% (0.84 0.02 0.02) = 0.000% HA PHE 59 - HB2 LYS+ 99 18.29 +/- 0.60 0.002% * 0.0703% (0.25 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LYS+ 99 19.48 +/- 1.30 0.001% * 0.0382% (0.14 0.02 0.02) = 0.000% HA PRO 58 - HB2 LYS+ 99 22.10 +/- 0.62 0.001% * 0.0435% (0.15 0.02 0.02) = 0.000% HA SER 13 - HB2 LYS+ 99 24.71 +/- 2.81 0.000% * 0.0382% (0.14 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1165 (1.77, 1.77, 37.34 ppm): 1 diagonal assignment: * HB2 LYS+ 99 - HB2 LYS+ 99 (1.00) kept Peak 1166 (1.24, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 170.4: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.42 +/- 0.21 99.846% * 98.2975% (1.00 6.44 170.39) = 100.000% kept QG2 THR 39 - HB2 LYS+ 99 7.93 +/- 0.62 0.114% * 0.1974% (0.65 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB2 LYS+ 99 9.96 +/- 1.12 0.032% * 0.1145% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 13.68 +/- 0.70 0.004% * 0.3025% (0.99 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 18.37 +/- 1.04 0.001% * 0.2887% (0.95 0.02 0.02) = 0.000% T HG12 ILE 89 - HB2 LYS+ 99 17.06 +/- 0.39 0.001% * 0.1255% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 19.92 +/- 0.96 0.000% * 0.3045% (1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 99 16.62 +/- 0.60 0.001% * 0.0679% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 20.42 +/- 0.95 0.000% * 0.1974% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 99 22.54 +/- 0.41 0.000% * 0.1041% (0.34 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.70, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.517, support = 4.9, residual support = 170.4: O HB3 LYS+ 99 - HB2 LYS+ 99 1.75 +/- 0.00 92.983% * 25.1227% (0.41 4.73 170.39) = 81.939% kept * O QD LYS+ 99 - HB2 LYS+ 99 2.72 +/- 0.17 6.996% * 73.5993% (1.00 5.69 170.39) = 18.061% kept QD LYS+ 102 - HB2 LYS+ 99 7.60 +/- 0.83 0.018% * 0.0576% (0.22 0.02 1.23) = 0.000% QD LYS+ 106 - HB2 LYS+ 99 10.50 +/- 0.46 0.002% * 0.2579% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 15.61 +/- 1.19 0.000% * 0.2386% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 99 15.40 +/- 0.78 0.000% * 0.1063% (0.41 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 17.16 +/- 0.47 0.000% * 0.1360% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 22.92 +/- 0.59 0.000% * 0.2070% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 22.91 +/- 0.46 0.000% * 0.1776% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 99 22.98 +/- 0.44 0.000% * 0.0970% (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 = 170.4: * O HG2 LYS+ 99 - HB2 LYS+ 99 2.96 +/- 0.17 99.025% * 98.2876% (1.00 7.08 170.39) = 99.999% kept HG LEU 98 - HB2 LYS+ 99 7.06 +/- 0.69 0.831% * 0.0618% (0.22 0.02 15.83) = 0.001% HG2 LYS+ 38 - HB2 LYS+ 99 9.69 +/- 0.54 0.087% * 0.2722% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 13.03 +/- 0.58 0.014% * 0.2319% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 99 12.78 +/- 0.95 0.018% * 0.0857% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 14.55 +/- 0.66 0.008% * 0.1572% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 15.33 +/- 0.37 0.005% * 0.2016% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 15.46 +/- 0.69 0.005% * 0.1245% (0.45 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 99 18.27 +/- 0.36 0.002% * 0.0947% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 21.54 +/- 0.48 0.001% * 0.2490% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 20.88 +/- 0.74 0.001% * 0.1907% (0.69 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 99 17.35 +/- 0.44 0.003% * 0.0428% (0.15 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1169 (3.01, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 170.4: * QE LYS+ 99 - HB2 LYS+ 99 4.06 +/- 0.46 92.309% * 99.0626% (1.00 5.16 170.39) = 99.982% kept QE LYS+ 102 - HB2 LYS+ 99 7.95 +/- 1.02 3.470% * 0.2636% (0.69 0.02 1.23) = 0.010% HB2 PHE 97 - HB2 LYS+ 99 7.04 +/- 0.37 3.718% * 0.1577% (0.41 0.02 0.02) = 0.006% QE LYS+ 38 - HB2 LYS+ 99 10.05 +/- 0.67 0.489% * 0.3441% (0.90 0.02 0.02) = 0.002% HB3 TRP 27 - HB2 LYS+ 99 17.78 +/- 0.57 0.014% * 0.1720% (0.45 0.02 0.02) = 0.000% Distance limit 4.37 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 = 170.4: * O T HA LYS+ 99 - HG3 LYS+ 99 3.15 +/- 0.34 75.797% * 97.7662% (1.00 6.44 170.39) = 99.978% kept HA LEU 40 - HG3 LYS+ 99 4.19 +/- 0.80 18.237% * 0.0757% (0.25 0.02 14.06) = 0.019% HA ASN 35 - HG3 LYS+ 38 5.47 +/- 0.72 5.099% * 0.0306% (0.10 0.02 0.02) = 0.002% HA ASN 35 - HG3 LYS+ 99 8.17 +/- 0.59 0.282% * 0.2929% (0.97 0.02 0.02) = 0.001% T HA LYS+ 99 - HG3 LYS+ 38 8.39 +/- 1.06 0.363% * 0.0317% (0.10 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 99 14.81 +/- 0.93 0.009% * 0.2632% (0.87 0.02 0.02) = 0.000% HA LEU 40 - HG3 LYS+ 38 9.03 +/- 0.48 0.174% * 0.0079% (0.03 0.02 0.02) = 0.000% HA ILE 56 - HG12 ILE 89 15.50 +/- 0.42 0.007% * 0.1164% (0.38 0.02 0.02) = 0.000% T HA LYS+ 99 - HG12 ILE 89 16.31 +/- 0.26 0.005% * 0.1231% (0.41 0.02 0.02) = 0.000% HA ASN 35 - HG12 ILE 89 18.77 +/- 0.68 0.002% * 0.1188% (0.39 0.02 0.02) = 0.000% HA ASP- 113 - HG12 ILE 89 19.09 +/- 0.51 0.002% * 0.1028% (0.34 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 99 22.42 +/- 0.53 0.001% * 0.2871% (0.95 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 99 23.81 +/- 0.34 0.000% * 0.2535% (0.84 0.02 0.02) = 0.000% HA LEU 40 - HG12 ILE 89 16.79 +/- 0.28 0.004% * 0.0307% (0.10 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 99 19.41 +/- 0.59 0.002% * 0.0757% (0.25 0.02 0.02) = 0.000% HA PHE 59 - HG12 ILE 89 17.80 +/- 0.30 0.003% * 0.0307% (0.10 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 99 18.71 +/- 1.40 0.002% * 0.0411% (0.14 0.02 0.02) = 0.000% HA LEU 123 - HG12 ILE 89 23.55 +/- 0.55 0.001% * 0.1068% (0.35 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 99 23.53 +/- 2.76 0.001% * 0.0411% (0.14 0.02 0.02) = 0.000% HA PRO 58 - HG12 ILE 89 19.69 +/- 0.27 0.002% * 0.0190% (0.06 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 38 21.15 +/- 1.18 0.001% * 0.0275% (0.09 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 99 23.05 +/- 0.66 0.001% * 0.0468% (0.15 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 38 21.36 +/- 3.17 0.003% * 0.0043% (0.01 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 38 18.50 +/- 1.53 0.003% * 0.0043% (0.01 0.02 0.02) = 0.000% HA GLU- 15 - HG12 ILE 89 23.40 +/- 0.81 0.001% * 0.0167% (0.05 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 38 28.49 +/- 0.62 0.000% * 0.0300% (0.10 0.02 0.02) = 0.000% HA SER 13 - HG12 ILE 89 29.47 +/- 1.96 0.000% * 0.0167% (0.05 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 38 25.43 +/- 0.57 0.000% * 0.0079% (0.03 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 38 31.25 +/- 0.81 0.000% * 0.0265% (0.09 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 38 28.33 +/- 0.55 0.000% * 0.0049% (0.02 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.892, support = 4.67, residual support = 175.0: * O T QE LYS+ 99 - HG3 LYS+ 99 2.69 +/- 0.28 38.274% * 90.7711% (1.00 4.73 170.39) = 88.083% kept O T QE LYS+ 38 - HG3 LYS+ 38 2.46 +/- 0.23 61.415% * 7.6525% (0.09 4.26 209.19) = 11.916% kept T QE LYS+ 102 - HG3 LYS+ 99 9.29 +/- 1.23 0.076% * 0.2638% (0.69 0.02 1.23) = 0.001% T QE LYS+ 38 - HG3 LYS+ 99 8.38 +/- 0.70 0.048% * 0.3444% (0.90 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 38 7.45 +/- 0.92 0.124% * 0.0401% (0.10 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 99 9.07 +/- 0.37 0.024% * 0.1579% (0.41 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 38 12.97 +/- 2.37 0.023% * 0.0275% (0.07 0.02 0.02) = 0.000% HB3 TRP 27 - HG12 ILE 89 11.44 +/- 0.56 0.006% * 0.0698% (0.18 0.02 0.02) = 0.000% HB2 PHE 97 - HG12 ILE 89 11.91 +/- 0.41 0.005% * 0.0640% (0.17 0.02 0.02) = 0.000% T QE LYS+ 102 - HG12 ILE 89 13.94 +/- 1.07 0.002% * 0.1070% (0.28 0.02 0.02) = 0.000% T QE LYS+ 99 - HG12 ILE 89 17.57 +/- 0.50 0.000% * 0.1557% (0.41 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 18.39 +/- 0.76 0.000% * 0.1722% (0.45 0.02 0.02) = 0.000% T QE LYS+ 38 - HG12 ILE 89 22.12 +/- 0.85 0.000% * 0.1397% (0.36 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 38 16.01 +/- 0.90 0.001% * 0.0165% (0.04 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 38 19.29 +/- 0.76 0.000% * 0.0180% (0.05 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.95, support = 5.49, residual support = 160.0: * T HA LYS+ 99 - QD LYS+ 99 3.77 +/- 0.12 34.768% * 93.6232% (1.00 5.82 170.39) = 93.378% kept HA LEU 40 - QD LYS+ 99 3.38 +/- 0.46 64.795% * 3.5610% (0.25 0.89 14.06) = 6.619% kept HA ASN 35 - QD LYS+ 99 8.87 +/- 0.39 0.203% * 0.3107% (0.97 0.02 0.02) = 0.002% T HA LEU 123 - QD LYS+ 99 11.12 +/- 0.89 0.062% * 0.2793% (0.87 0.02 0.02) = 0.000% T HA LYS+ 99 - QD LYS+ 106 11.16 +/- 0.78 0.054% * 0.2592% (0.81 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 106 13.70 +/- 1.17 0.019% * 0.2165% (0.67 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 106 14.16 +/- 0.94 0.014% * 0.2452% (0.76 0.02 0.02) = 0.000% HA LEU 40 - QD LYS+ 106 12.05 +/- 0.78 0.034% * 0.0646% (0.20 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 15.34 +/- 1.21 0.008% * 0.2502% (0.78 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 16.28 +/- 0.65 0.006% * 0.2248% (0.70 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 18.46 +/- 0.26 0.003% * 0.3045% (0.95 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 106 14.63 +/- 0.80 0.011% * 0.0646% (0.20 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 99 15.52 +/- 0.26 0.007% * 0.0803% (0.25 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 19.65 +/- 0.52 0.002% * 0.2689% (0.84 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 99 16.09 +/- 1.15 0.006% * 0.0436% (0.14 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 106 17.86 +/- 0.93 0.003% * 0.0400% (0.12 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 99 18.86 +/- 0.31 0.002% * 0.0497% (0.15 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 99 20.67 +/- 2.60 0.002% * 0.0436% (0.14 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 106 21.99 +/- 1.47 0.001% * 0.0351% (0.11 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 106 27.59 +/- 2.61 0.000% * 0.0351% (0.11 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 170.4: * O HG2 LYS+ 99 - QD LYS+ 99 2.47 +/- 0.13 98.412% * 96.0897% (1.00 5.87 170.39) = 99.998% kept QB ALA 88 - QD LYS+ 106 6.36 +/- 0.88 0.484% * 0.1915% (0.58 0.02 0.02) = 0.001% HG LEU 98 - QD LYS+ 106 7.37 +/- 1.81 0.763% * 0.0587% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 99 8.64 +/- 0.56 0.058% * 0.3211% (0.98 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 99 7.86 +/- 0.58 0.117% * 0.0729% (0.22 0.02 15.83) = 0.000% T HG2 LYS+ 111 - QD LYS+ 106 10.51 +/- 0.84 0.019% * 0.2365% (0.72 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 99 9.75 +/- 0.89 0.034% * 0.1011% (0.31 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 106 11.22 +/- 1.33 0.018% * 0.1182% (0.36 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 106 10.88 +/- 1.30 0.021% * 0.0900% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 12.56 +/- 0.58 0.006% * 0.2638% (0.81 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 99 12.68 +/- 0.57 0.006% * 0.2736% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 99 12.16 +/- 0.39 0.007% * 0.1855% (0.57 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 106 10.32 +/- 1.41 0.030% * 0.0407% (0.12 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 12.91 +/- 0.99 0.006% * 0.1493% (0.46 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 14.49 +/- 1.53 0.003% * 0.2203% (0.67 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 14.90 +/- 2.16 0.004% * 0.1812% (0.55 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 13.76 +/- 0.50 0.003% * 0.1469% (0.45 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 15.27 +/- 0.29 0.002% * 0.2379% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 17.71 +/- 1.15 0.001% * 0.2585% (0.79 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 106 15.68 +/- 0.75 0.002% * 0.0814% (0.25 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 20.06 +/- 0.59 0.000% * 0.2938% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 99 17.07 +/- 0.25 0.001% * 0.1117% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 19.71 +/- 0.60 0.000% * 0.2250% (0.69 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 99 16.63 +/- 0.27 0.001% * 0.0505% (0.15 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.24, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.27, residual support = 170.4: * O T HG3 LYS+ 99 - QD LYS+ 99 2.30 +/- 0.11 99.184% * 96.0394% (1.00 5.27 170.39) = 99.998% kept QG2 THR 39 - QD LYS+ 99 5.77 +/- 0.57 0.556% * 0.2356% (0.65 0.02 0.02) = 0.001% T HG12 ILE 89 - QD LYS+ 106 7.85 +/- 1.56 0.167% * 0.1205% (0.33 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 99 8.69 +/- 0.79 0.042% * 0.1367% (0.38 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 99 11.57 +/- 0.57 0.007% * 0.3609% (0.99 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 10.75 +/- 1.00 0.012% * 0.1897% (0.52 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 106 12.56 +/- 0.51 0.004% * 0.2932% (0.81 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 106 10.63 +/- 1.05 0.013% * 0.0653% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 106 11.69 +/- 0.78 0.007% * 0.1000% (0.27 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 13.84 +/- 0.80 0.002% * 0.1897% (0.52 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 106 15.57 +/- 1.70 0.001% * 0.2926% (0.80 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 15.75 +/- 0.86 0.001% * 0.3445% (0.95 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 16.66 +/- 1.34 0.001% * 0.2906% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 99 17.85 +/- 0.66 0.000% * 0.3634% (1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 99 14.88 +/- 0.48 0.001% * 0.0811% (0.22 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 99 16.78 +/- 0.30 0.001% * 0.1497% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 19.40 +/- 1.82 0.000% * 0.2774% (0.76 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 19.28 +/- 0.89 0.000% * 0.2356% (0.65 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 106 18.19 +/- 1.48 0.000% * 0.1100% (0.30 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 99 20.82 +/- 0.55 0.000% * 0.1242% (0.34 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1181 (3.01, 1.70, 30.22 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.41, residual support = 170.4: * O T QE LYS+ 99 - QD LYS+ 99 2.11 +/- 0.03 99.632% * 97.6891% (1.00 4.41 170.39) = 99.999% kept HB2 PHE 97 - QD LYS+ 106 6.17 +/- 0.48 0.185% * 0.1467% (0.33 0.02 12.04) = 0.000% T QE LYS+ 102 - QD LYS+ 106 8.11 +/- 1.23 0.060% * 0.2451% (0.55 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.08 +/- 0.43 0.077% * 0.1822% (0.41 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 99 8.91 +/- 0.66 0.020% * 0.3974% (0.90 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 99 9.29 +/- 0.98 0.021% * 0.3044% (0.69 0.02 1.23) = 0.000% T QE LYS+ 99 - QD LYS+ 106 12.22 +/- 0.68 0.003% * 0.3567% (0.81 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.01 +/- 1.95 0.001% * 0.1599% (0.36 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 106 17.23 +/- 1.09 0.000% * 0.3199% (0.72 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 16.70 +/- 0.37 0.000% * 0.1986% (0.45 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.646, support = 4.23, residual support = 96.7: * T HA LYS+ 99 - QE LYS+ 99 3.98 +/- 0.16 12.693% * 85.6054% (1.00 5.42 170.39) = 52.864% kept HA LEU 40 - QE LYS+ 99 2.84 +/- 0.34 85.153% * 11.3745% (0.25 2.89 14.06) = 47.124% kept HA ASN 35 - QE LYS+ 38 5.99 +/- 0.61 1.473% * 0.0823% (0.26 0.02 0.02) = 0.006% HA ASN 35 - QE LYS+ 99 7.95 +/- 0.70 0.188% * 0.3049% (0.97 0.02 0.02) = 0.003% T HA LYS+ 99 - QE LYS+ 102 8.66 +/- 0.92 0.190% * 0.2155% (0.68 0.02 1.23) = 0.002% T HA LYS+ 99 - QE LYS+ 38 8.92 +/- 0.55 0.112% * 0.0852% (0.27 0.02 0.02) = 0.000% HA ASN 35 - QE LYS+ 102 11.10 +/- 1.36 0.044% * 0.2080% (0.66 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 99 11.65 +/- 0.97 0.027% * 0.2741% (0.87 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 102 10.93 +/- 0.92 0.037% * 0.0537% (0.17 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 38 9.73 +/- 0.32 0.062% * 0.0213% (0.07 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 19.08 +/- 0.64 0.001% * 0.2989% (0.95 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 99 15.95 +/- 0.71 0.004% * 0.0788% (0.25 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 99 14.65 +/- 1.24 0.005% * 0.0428% (0.14 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 19.22 +/- 1.08 0.001% * 0.1869% (0.59 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 20.98 +/- 0.65 0.001% * 0.2639% (0.84 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 21.53 +/- 0.86 0.001% * 0.1800% (0.57 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 22.04 +/- 0.52 0.000% * 0.2038% (0.65 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 99 18.98 +/- 2.28 0.002% * 0.0428% (0.14 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 20.27 +/- 1.47 0.001% * 0.0739% (0.23 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 99 19.01 +/- 0.61 0.001% * 0.0488% (0.15 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 102 21.18 +/- 0.60 0.001% * 0.0537% (0.17 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 38 18.14 +/- 1.56 0.001% * 0.0115% (0.04 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 38 20.36 +/- 2.75 0.001% * 0.0115% (0.04 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 27.10 +/- 0.48 0.000% * 0.0806% (0.26 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 102 23.51 +/- 1.22 0.000% * 0.0292% (0.09 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 102 24.60 +/- 0.47 0.000% * 0.0332% (0.11 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 29.27 +/- 0.62 0.000% * 0.0712% (0.23 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 38 24.41 +/- 0.60 0.000% * 0.0213% (0.07 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 102 28.09 +/- 2.58 0.000% * 0.0292% (0.09 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 38 27.05 +/- 0.60 0.000% * 0.0132% (0.04 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.72, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 0.512, support = 4.56, residual support = 170.4: O T QD LYS+ 99 - QE LYS+ 99 2.11 +/- 0.03 93.306% * 25.0517% (0.41 4.41 170.39) = 82.939% kept HB3 LYS+ 99 - QE LYS+ 99 3.52 +/- 0.38 6.558% * 73.3135% (1.00 5.31 170.39) = 17.061% kept HB3 LYS+ 99 - QE LYS+ 102 8.90 +/- 0.91 0.026% * 0.1885% (0.68 0.02 1.23) = 0.000% T QD LYS+ 106 - QE LYS+ 102 8.11 +/- 1.23 0.056% * 0.0707% (0.26 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 102 9.29 +/- 0.98 0.020% * 0.0775% (0.28 0.02 1.23) = 0.000% T QD LYS+ 99 - QE LYS+ 38 8.91 +/- 0.66 0.019% * 0.0307% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 10.39 +/- 0.66 0.007% * 0.0746% (0.27 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 12.22 +/- 0.68 0.003% * 0.1037% (0.38 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 16.05 +/- 0.60 0.000% * 0.2709% (0.98 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.48 +/- 0.65 0.001% * 0.0615% (0.22 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 16.13 +/- 1.00 0.001% * 0.1441% (0.52 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 17.78 +/- 0.49 0.000% * 0.1848% (0.67 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 18.89 +/- 0.51 0.000% * 0.2112% (0.76 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 17.41 +/- 1.30 0.000% * 0.0420% (0.15 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 17.23 +/- 1.09 0.000% * 0.0280% (0.10 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 17.34 +/- 0.54 0.000% * 0.0166% (0.06 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 23.02 +/- 0.48 0.000% * 0.0731% (0.26 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 23.37 +/- 0.78 0.000% * 0.0570% (0.21 0.02 0.02) = 0.000% Distance limit 2.58 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 = 0.884, support = 4.67, residual support = 175.3: * O T HG3 LYS+ 99 - QE LYS+ 99 2.69 +/- 0.28 37.014% * 87.6521% (1.00 4.73 170.39) = 87.138% kept O T HG3 LYS+ 38 - QE LYS+ 38 2.46 +/- 0.23 59.806% * 7.9950% (0.10 4.26 209.19) = 12.842% kept QG2 THR 39 - QE LYS+ 99 4.21 +/- 0.51 2.840% * 0.2399% (0.65 0.02 0.02) = 0.018% T HG3 LYS+ 99 - QE LYS+ 102 9.29 +/- 1.23 0.073% * 0.2529% (0.68 0.02 1.23) = 0.000% T HG3 LYS+ 38 - QE LYS+ 99 7.45 +/- 0.92 0.118% * 0.1392% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 38 8.38 +/- 0.70 0.046% * 0.1000% (0.27 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 10.35 +/- 0.54 0.011% * 0.3675% (0.99 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 8.00 +/- 0.53 0.055% * 0.0647% (0.17 0.02 15.19) = 0.000% T HG3 LYS+ 38 - QE LYS+ 102 12.97 +/- 2.37 0.022% * 0.0949% (0.26 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 12.90 +/- 0.95 0.004% * 0.1636% (0.44 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 99 14.59 +/- 0.76 0.001% * 0.3508% (0.95 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 102 13.94 +/- 1.07 0.002% * 0.1040% (0.28 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 38 13.83 +/- 0.70 0.002% * 0.0992% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 17.63 +/- 0.85 0.000% * 0.3700% (1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 17.50 +/- 0.85 0.001% * 0.2506% (0.68 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 17.23 +/- 1.33 0.001% * 0.1636% (0.44 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 99 15.35 +/- 0.64 0.001% * 0.0826% (0.22 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 99 17.57 +/- 0.50 0.000% * 0.1524% (0.41 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 20.04 +/- 0.77 0.000% * 0.2399% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 38 17.85 +/- 1.16 0.000% * 0.0946% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 20.88 +/- 0.69 0.000% * 0.2523% (0.68 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 21.34 +/- 1.16 0.000% * 0.2392% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 102 17.20 +/- 0.48 0.001% * 0.0563% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 102 20.54 +/- 0.92 0.000% * 0.0863% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 99 22.07 +/- 0.65 0.000% * 0.1265% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 22.91 +/- 0.58 0.000% * 0.0998% (0.27 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 38 22.12 +/- 0.85 0.000% * 0.0411% (0.11 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 24.55 +/- 0.97 0.000% * 0.0647% (0.17 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 38 21.57 +/- 0.56 0.000% * 0.0223% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 38 29.48 +/- 0.56 0.000% * 0.0341% (0.09 0.02 0.02) = 0.000% Distance limit 3.09 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 = 72.7: * O T HB2 GLU- 100 - HA GLU- 100 2.98 +/- 0.07 96.854% * 98.4204% (1.00 4.26 72.67) = 99.999% kept T HB2 GLU- 100 - HA LYS+ 38 5.79 +/- 0.95 2.929% * 0.0279% (0.06 0.02 0.02) = 0.001% HB3 PHE 97 - HA GLU- 100 10.86 +/- 0.15 0.042% * 0.4140% (0.90 0.02 0.02) = 0.000% QG GLN 32 - HA GLU- 100 10.57 +/- 0.61 0.053% * 0.1284% (0.28 0.02 0.02) = 0.000% QG GLN 32 - HA LYS+ 38 9.61 +/- 0.67 0.098% * 0.0078% (0.02 0.02 0.02) = 0.000% HB3 PHE 97 - HA LYS+ 38 12.08 +/- 0.35 0.023% * 0.0250% (0.05 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 22.80 +/- 0.85 0.001% * 0.2614% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 25.84 +/- 0.32 0.000% * 0.4525% (0.98 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 27.84 +/- 0.29 0.000% * 0.2070% (0.45 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 38 22.87 +/- 0.80 0.001% * 0.0158% (0.03 0.02 0.02) = 0.000% HB2 GLN 116 - HA LYS+ 38 26.96 +/- 0.42 0.000% * 0.0273% (0.06 0.02 0.02) = 0.000% T HB2 PRO 58 - HA LYS+ 38 27.52 +/- 0.37 0.000% * 0.0125% (0.03 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1196 (2.04, 3.81, 57.72 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 72.7: * O T HB3 GLU- 100 - HA GLU- 100 2.35 +/- 0.06 95.418% * 96.9116% (1.00 4.26 72.67) = 99.999% kept T HB3 GLU- 100 - HA LYS+ 38 4.79 +/- 1.07 4.564% * 0.0275% (0.06 0.02 0.02) = 0.001% HB2 GLN 30 - HA GLU- 100 13.24 +/- 0.66 0.003% * 0.4506% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 15.46 +/- 0.65 0.001% * 0.4196% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 38 11.99 +/- 0.77 0.006% * 0.0272% (0.06 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 18.93 +/- 0.97 0.000% * 0.2574% (0.57 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 100 17.46 +/- 1.44 0.001% * 0.1012% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 22.22 +/- 0.44 0.000% * 0.4506% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HA LYS+ 38 14.02 +/- 0.55 0.002% * 0.0254% (0.06 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 22.21 +/- 0.65 0.000% * 0.3943% (0.87 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 24.41 +/- 0.37 0.000% * 0.2213% (0.49 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 100 22.15 +/- 0.41 0.000% * 0.1012% (0.22 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 38 16.63 +/- 1.02 0.001% * 0.0156% (0.03 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 38 14.74 +/- 1.63 0.002% * 0.0061% (0.01 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 100 25.52 +/- 0.56 0.000% * 0.1264% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 32.13 +/- 0.30 0.000% * 0.3640% (0.80 0.02 0.02) = 0.000% HB ILE 119 - HA LYS+ 38 22.75 +/- 0.50 0.000% * 0.0272% (0.06 0.02 0.02) = 0.000% HB VAL 108 - HA LYS+ 38 24.41 +/- 0.81 0.000% * 0.0238% (0.05 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 38 20.19 +/- 0.51 0.000% * 0.0061% (0.01 0.02 0.02) = 0.000% HB2 PRO 93 - HA LYS+ 38 25.16 +/- 0.46 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA LYS+ 38 32.35 +/- 0.44 0.000% * 0.0220% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LYS+ 38 27.24 +/- 0.55 0.000% * 0.0076% (0.02 0.02 0.02) = 0.000% Distance limit 3.22 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 = 72.7: * O T HG2 GLU- 100 - HA GLU- 100 2.89 +/- 0.30 73.351% * 98.1354% (1.00 4.73 72.67) = 99.991% kept T HG2 GLU- 100 - HA LYS+ 38 3.84 +/- 0.86 26.597% * 0.0251% (0.06 0.02 0.02) = 0.009% HB2 MET 96 - HA GLU- 100 13.25 +/- 0.49 0.007% * 0.3014% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 100 14.66 +/- 0.23 0.004% * 0.3600% (0.87 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 12.95 +/- 0.56 0.008% * 0.1281% (0.31 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 100 16.30 +/- 0.57 0.002% * 0.1558% (0.38 0.02 0.02) = 0.000% HB VAL 70 - HA LYS+ 38 11.51 +/- 0.70 0.018% * 0.0077% (0.02 0.02 0.02) = 0.000% HB2 MET 96 - HA LYS+ 38 14.53 +/- 0.43 0.004% * 0.0182% (0.04 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 19.49 +/- 0.91 0.001% * 0.1035% (0.25 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 100 24.90 +/- 0.60 0.000% * 0.4113% (0.99 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 38 16.38 +/- 0.38 0.002% * 0.0218% (0.05 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 20.54 +/- 0.68 0.001% * 0.0727% (0.18 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LYS+ 38 15.10 +/- 0.46 0.003% * 0.0094% (0.02 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 28.52 +/- 0.72 0.000% * 0.2020% (0.49 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.50 +/- 1.08 0.001% * 0.0063% (0.02 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 38 25.00 +/- 0.53 0.000% * 0.0249% (0.06 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.15 +/- 0.56 0.001% * 0.0044% (0.01 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 38 29.92 +/- 0.55 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.06 A, kept. Peak 1198 (3.81, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 72.7: * O T HA GLU- 100 - HB2 GLU- 100 2.98 +/- 0.07 97.064% * 98.7897% (1.00 4.26 72.67) = 99.997% kept T HA LYS+ 38 - HB2 GLU- 100 5.79 +/- 0.95 2.935% * 0.1032% (0.22 0.02 0.02) = 0.003% HA VAL 83 - HB2 GLU- 100 19.96 +/- 0.70 0.001% * 0.4624% (1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB2 GLU- 100 28.17 +/- 0.69 0.000% * 0.4542% (0.98 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLU- 100 28.55 +/- 0.73 0.000% * 0.1905% (0.41 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1199 (2.37, 2.37, 29.04 ppm): 1 diagonal assignment: * HB2 GLU- 100 - HB2 GLU- 100 (1.00) kept Peak 1200 (2.04, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 72.7: * O T HB3 GLU- 100 - HB2 GLU- 100 1.75 +/- 0.00 99.999% * 94.0293% (1.00 2.00 72.67) = 100.000% kept HB2 GLN 30 - HB2 GLU- 100 15.53 +/- 0.68 0.000% * 0.9320% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 17.76 +/- 0.67 0.000% * 0.8680% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 19.75 +/- 1.30 0.000% * 0.5324% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 21.85 +/- 0.71 0.000% * 0.9320% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 21.98 +/- 1.15 0.000% * 0.8156% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HB2 GLU- 100 19.03 +/- 1.67 0.000% * 0.2093% (0.22 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 25.16 +/- 0.74 0.000% * 0.4577% (0.49 0.02 0.02) = 0.000% HB2 GLN 17 - HB2 GLU- 100 23.77 +/- 0.39 0.000% * 0.2093% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 100 25.16 +/- 0.87 0.000% * 0.2614% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 32.73 +/- 0.74 0.000% * 0.7529% (0.80 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 1201 (2.23, 2.37, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 72.7: * O T HG2 GLU- 100 - HB2 GLU- 100 3.04 +/- 0.02 99.964% * 19.3053% (1.00 0.02 72.67) = 99.978% kept HB2 ASP- 105 - HB2 GLU- 100 14.04 +/- 0.89 0.011% * 16.7460% (0.87 0.02 0.02) = 0.009% HB2 MET 96 - HB2 GLU- 100 14.13 +/- 0.61 0.010% * 14.0185% (0.73 0.02 0.02) = 0.007% HB VAL 70 - HB2 GLU- 100 13.90 +/- 0.50 0.011% * 5.9585% (0.31 0.02 0.02) = 0.003% HB2 GLU- 29 - HB2 GLU- 100 18.73 +/- 0.61 0.002% * 7.2455% (0.38 0.02 0.02) = 0.001% QG GLN 17 - HB2 GLU- 100 21.01 +/- 0.93 0.001% * 4.8138% (0.25 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 26.51 +/- 0.61 0.000% * 19.1345% (0.99 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 GLU- 100 22.80 +/- 0.64 0.001% * 3.3810% (0.18 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 29.03 +/- 0.69 0.000% * 9.3969% (0.49 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 17 structures by 0.31 A, eliminated. Peak unassigned. Peak 1202 (3.81, 2.04, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 72.7: * O T HA GLU- 100 - HB3 GLU- 100 2.35 +/- 0.06 95.435% * 98.7897% (1.00 4.26 72.67) = 99.995% kept T HA LYS+ 38 - HB3 GLU- 100 4.79 +/- 1.07 4.565% * 0.1032% (0.22 0.02 0.02) = 0.005% HA VAL 83 - HB3 GLU- 100 20.21 +/- 0.73 0.000% * 0.4624% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB3 GLU- 100 28.91 +/- 0.35 0.000% * 0.4542% (0.98 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLU- 100 29.18 +/- 0.35 0.000% * 0.1905% (0.41 0.02 0.02) = 0.000% Distance limit 3.53 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 = 72.7: * O T HB2 GLU- 100 - HB3 GLU- 100 1.75 +/- 0.00 99.998% * 96.9278% (1.00 2.00 72.67) = 100.000% kept HB3 PHE 97 - HB3 GLU- 100 11.88 +/- 0.20 0.001% * 0.8693% (0.90 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 100 11.88 +/- 1.15 0.001% * 0.2695% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 26.49 +/- 0.44 0.000% * 0.9501% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 24.47 +/- 0.83 0.000% * 0.5488% (0.57 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 29.00 +/- 0.38 0.000% * 0.4346% (0.45 0.02 0.02) = 0.000% Distance limit 2.47 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 = 72.7: * O T HG2 GLU- 100 - HB3 GLU- 100 2.51 +/- 0.12 99.991% * 97.4908% (1.00 3.25 72.67) = 100.000% kept HB2 ASP- 105 - HB3 GLU- 100 15.29 +/- 0.42 0.002% * 0.5207% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 100 14.82 +/- 0.31 0.002% * 0.4359% (0.73 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 100 14.09 +/- 0.70 0.003% * 0.1853% (0.31 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLU- 100 18.05 +/- 1.09 0.001% * 0.2253% (0.38 0.02 0.02) = 0.000% T QG GLN 17 - HB3 GLU- 100 20.82 +/- 1.37 0.000% * 0.1497% (0.25 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 26.75 +/- 0.67 0.000% * 0.5950% (0.99 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLU- 100 22.32 +/- 0.98 0.000% * 0.1051% (0.18 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 29.92 +/- 0.42 0.000% * 0.2922% (0.49 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.08 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.73, residual support = 72.7: * O T HA GLU- 100 - HG2 GLU- 100 2.89 +/- 0.30 73.391% * 98.9076% (1.00 4.73 72.67) = 99.966% kept T HA LYS+ 38 - HG2 GLU- 100 3.84 +/- 0.86 26.608% * 0.0931% (0.22 0.02 0.02) = 0.034% HA VAL 83 - HG2 GLU- 100 20.64 +/- 0.95 0.000% * 0.4173% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLU- 100 27.27 +/- 0.53 0.000% * 0.4100% (0.98 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLU- 100 27.88 +/- 0.61 0.000% * 0.1720% (0.41 0.02 0.02) = 0.000% Distance limit 3.56 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 = 72.7: * O T HB2 GLU- 100 - HG2 GLU- 100 3.04 +/- 0.02 99.913% * 98.0857% (1.00 3.25 72.67) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 10.58 +/- 0.29 0.057% * 0.5417% (0.90 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLU- 100 12.14 +/- 1.10 0.030% * 0.1679% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 25.11 +/- 0.41 0.000% * 0.5920% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 24.16 +/- 1.06 0.000% * 0.3419% (0.57 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 27.16 +/- 0.55 0.000% * 0.2708% (0.45 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.17 A, kept. Peak 1208 (2.04, 2.23, 38.95 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.25, residual support = 72.7: * O T HB3 GLU- 100 - HG2 GLU- 100 2.51 +/- 0.12 99.992% * 96.2372% (1.00 3.25 72.67) = 100.000% kept HB2 GLN 30 - HG2 GLU- 100 14.32 +/- 1.05 0.003% * 0.5873% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 16.53 +/- 1.15 0.001% * 0.5470% (0.92 0.02 0.02) = 0.000% T HB3 PRO 68 - HG2 GLU- 100 17.40 +/- 1.43 0.001% * 0.3355% (0.57 0.02 0.02) = 0.000% T QB GLU- 15 - HG2 GLU- 100 16.87 +/- 1.93 0.001% * 0.1319% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 21.17 +/- 0.51 0.000% * 0.5873% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 22.78 +/- 0.51 0.000% * 0.5140% (0.87 0.02 0.02) = 0.000% T HB2 GLN 17 - HG2 GLU- 100 21.84 +/- 1.03 0.000% * 0.1319% (0.22 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 24.87 +/- 0.56 0.000% * 0.2884% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 100 25.51 +/- 0.40 0.000% * 0.1648% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 32.05 +/- 0.49 0.000% * 0.4745% (0.80 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.23, 2.23, 38.95 ppm): 1 diagonal assignment: * HG2 GLU- 100 - HG2 GLU- 100 (1.00) kept Peak 1210 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 1211 (3.52, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA2 GLY 101 - HA1 GLY 101 1.75 +/- 0.00 100.000% * 99.6261% (1.00 2.00 15.44) = 100.000% kept HA LEU 63 - HA1 GLY 101 19.07 +/- 0.91 0.000% * 0.3739% (0.38 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1212 (4.14, 3.52, 45.70 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA1 GLY 101 - HA2 GLY 101 1.75 +/- 0.00 99.996% * 95.5020% (1.00 2.00 15.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 10.58 +/- 1.29 0.003% * 0.9034% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 12.44 +/- 2.12 0.001% * 0.7647% (0.80 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 18.33 +/- 2.06 0.000% * 0.6560% (0.69 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 20.74 +/- 0.63 0.000% * 0.7977% (0.84 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 22.03 +/- 0.87 0.000% * 0.9217% (0.97 0.02 0.02) = 0.000% HA ALA 124 - HA2 GLY 101 20.77 +/- 1.80 0.000% * 0.1890% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - HA2 GLY 101 30.20 +/- 0.73 0.000% * 0.2655% (0.28 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1213 (3.52, 3.52, 45.70 ppm): 1 diagonal assignment: * HA2 GLY 101 - HA2 GLY 101 (1.00) kept Peak 1214 (4.60, 4.60, 54.68 ppm): 1 diagonal assignment: * HA LYS+ 102 - HA LYS+ 102 (1.00) kept Peak 1215 (1.81, 4.60, 54.68 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 158.7: * O T QB LYS+ 102 - HA LYS+ 102 2.37 +/- 0.08 98.045% * 98.3862% (1.00 6.31 158.72) = 99.998% kept HG12 ILE 103 - HA LYS+ 102 4.66 +/- 0.31 1.915% * 0.1063% (0.34 0.02 22.55) = 0.002% T HB VAL 41 - HA LYS+ 102 9.43 +/- 1.35 0.037% * 0.1517% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 15.11 +/- 0.75 0.002% * 0.3007% (0.97 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 18.19 +/- 0.54 0.000% * 0.2141% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 21.36 +/- 0.32 0.000% * 0.3055% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 22.04 +/- 0.18 0.000% * 0.2877% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 24.98 +/- 0.56 0.000% * 0.1517% (0.49 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 102 21.18 +/- 0.60 0.000% * 0.0481% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 102 26.37 +/- 0.25 0.000% * 0.0481% (0.15 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1216 (1.45, 4.60, 54.68 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 158.7: * O T HG2 LYS+ 102 - HA LYS+ 102 3.14 +/- 0.46 99.857% * 97.7074% (1.00 5.75 158.72) = 100.000% kept HG LEU 40 - HA LYS+ 102 10.46 +/- 0.34 0.100% * 0.2721% (0.80 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 102 14.75 +/- 1.00 0.012% * 0.3331% (0.98 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 17.38 +/- 1.65 0.006% * 0.2334% (0.69 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 16.98 +/- 1.31 0.006% * 0.2334% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 19.35 +/- 0.53 0.003% * 0.2721% (0.80 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 19.89 +/- 0.49 0.002% * 0.2948% (0.87 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 102 16.91 +/- 0.28 0.005% * 0.0847% (0.25 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 20.37 +/- 0.25 0.002% * 0.1788% (0.53 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 102 19.09 +/- 1.02 0.003% * 0.1159% (0.34 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 102 19.36 +/- 0.31 0.002% * 0.1049% (0.31 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 102 20.72 +/- 0.93 0.002% * 0.0847% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 102 20.98 +/- 0.96 0.002% * 0.0847% (0.25 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.38, 4.60, 54.68 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 158.7: * O T HG3 LYS+ 102 - HA LYS+ 102 3.28 +/- 0.65 75.516% * 96.8530% (1.00 5.05 158.72) = 99.956% kept QB LEU 98 - HA LYS+ 102 4.32 +/- 0.24 20.201% * 0.1308% (0.34 0.02 1.32) = 0.036% HG LEU 98 - HA LYS+ 102 6.34 +/- 1.04 3.925% * 0.1066% (0.28 0.02 1.32) = 0.006% T HG3 LYS+ 106 - HA LYS+ 102 8.69 +/- 0.34 0.300% * 0.3628% (0.95 0.02 0.02) = 0.001% HB VAL 42 - HA LYS+ 102 13.29 +/- 0.36 0.022% * 0.3759% (0.98 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 16.24 +/- 1.07 0.008% * 0.3827% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 102 16.03 +/- 0.66 0.008% * 0.3628% (0.95 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 102 15.01 +/- 0.49 0.011% * 0.1439% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 102 17.77 +/- 0.87 0.004% * 0.0759% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 20.45 +/- 0.20 0.002% * 0.1577% (0.41 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 24.20 +/- 0.52 0.001% * 0.3759% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 25.20 +/- 0.20 0.000% * 0.3801% (0.99 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 25.76 +/- 2.54 0.001% * 0.2326% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 102 21.21 +/- 0.58 0.001% * 0.0592% (0.15 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 1218 (1.68, 4.60, 54.68 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 158.7: * T QD LYS+ 102 - HA LYS+ 102 2.61 +/- 0.63 99.508% * 97.4737% (1.00 5.05 158.72) = 99.999% kept QD LYS+ 106 - HA LYS+ 102 8.28 +/- 0.86 0.270% * 0.0962% (0.25 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 102 8.61 +/- 0.22 0.167% * 0.0859% (0.22 0.02 1.23) = 0.000% QD LYS+ 38 - HA LYS+ 102 11.27 +/- 1.50 0.039% * 0.3091% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 14.79 +/- 0.65 0.006% * 0.2031% (0.53 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 16.66 +/- 0.86 0.003% * 0.2497% (0.65 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 102 16.67 +/- 1.38 0.003% * 0.1587% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 20.34 +/- 0.59 0.001% * 0.3563% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 23.08 +/- 0.17 0.000% * 0.3651% (0.95 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 22.67 +/- 0.57 0.000% * 0.2651% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 21.82 +/- 0.52 0.001% * 0.2185% (0.57 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 23.27 +/- 0.43 0.000% * 0.2185% (0.57 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 158.7: * T QE LYS+ 102 - HA LYS+ 102 3.08 +/- 0.30 99.840% * 99.3665% (1.00 5.05 158.72) = 100.000% kept T QE LYS+ 99 - HA LYS+ 102 9.72 +/- 0.28 0.117% * 0.2703% (0.69 0.02 1.23) = 0.000% T QE LYS+ 38 - HA LYS+ 102 12.08 +/- 1.28 0.043% * 0.3632% (0.92 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1220 (4.60, 1.81, 34.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 158.7: * O T HA LYS+ 102 - QB LYS+ 102 2.37 +/- 0.08 99.952% * 98.6749% (1.00 6.31 158.72) = 100.000% kept T HA LYS+ 102 - HB VAL 41 9.43 +/- 1.35 0.038% * 0.1404% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 13.15 +/- 0.98 0.004% * 0.1173% (0.38 0.02 0.02) = 0.000% HA ALA 20 - HB VAL 41 13.19 +/- 1.04 0.004% * 0.0278% (0.09 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 20.31 +/- 0.67 0.000% * 0.2611% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 18.72 +/- 0.77 0.000% * 0.1521% (0.49 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 18.81 +/- 1.08 0.000% * 0.0684% (0.22 0.02 0.02) = 0.000% HA ALA 20 - QB LYS+ 102 20.54 +/- 0.77 0.000% * 0.0619% (0.20 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 41 21.16 +/- 0.27 0.000% * 0.0630% (0.20 0.02 0.02) = 0.000% HA CYS 50 - QB LYS+ 102 24.38 +/- 0.39 0.000% * 0.1401% (0.45 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 28.29 +/- 0.41 0.000% * 0.2022% (0.65 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 25.29 +/- 0.30 0.000% * 0.0908% (0.29 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1221 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1222 (1.45, 1.81, 34.65 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 158.7: * O T HG2 LYS+ 102 - QB LYS+ 102 2.35 +/- 0.13 98.386% * 96.2932% (1.00 5.31 158.72) = 99.997% kept HG LEU 73 - HB VAL 41 6.07 +/- 1.27 1.041% * 0.1596% (0.44 0.02 0.02) = 0.002% HG LEU 40 - HB VAL 41 6.25 +/- 0.95 0.465% * 0.1304% (0.36 0.02 12.53) = 0.001% HG LEU 40 - QB LYS+ 102 9.29 +/- 0.96 0.033% * 0.2902% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 10.19 +/- 1.04 0.019% * 0.1119% (0.31 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HB VAL 41 11.13 +/- 1.27 0.013% * 0.1628% (0.45 0.02 0.02) = 0.000% T HG LEU 67 - HB VAL 41 11.19 +/- 1.02 0.011% * 0.1119% (0.31 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 14.53 +/- 0.97 0.002% * 0.3552% (0.98 0.02 0.02) = 0.000% HG12 ILE 19 - HB VAL 41 11.42 +/- 1.80 0.013% * 0.0406% (0.11 0.02 0.02) = 0.000% T HG LEU 67 - QB LYS+ 102 15.49 +/- 1.87 0.002% * 0.2490% (0.69 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 15.27 +/- 1.39 0.002% * 0.2490% (0.69 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 14.95 +/- 0.40 0.002% * 0.1413% (0.39 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 17.66 +/- 0.58 0.001% * 0.3144% (0.87 0.02 0.02) = 0.000% QB ALA 120 - QB LYS+ 102 14.44 +/- 0.36 0.002% * 0.0904% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 17.55 +/- 0.65 0.001% * 0.2902% (0.80 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 14.65 +/- 0.39 0.002% * 0.0857% (0.24 0.02 0.02) = 0.000% HG LEU 80 - HB VAL 41 14.08 +/- 0.88 0.002% * 0.0555% (0.15 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 17.20 +/- 1.16 0.001% * 0.1304% (0.36 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 18.68 +/- 0.41 0.000% * 0.1907% (0.53 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 102 17.90 +/- 0.39 0.001% * 0.1119% (0.31 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 102 18.96 +/- 0.92 0.000% * 0.1236% (0.34 0.02 0.02) = 0.000% QB ALA 120 - HB VAL 41 16.46 +/- 0.68 0.001% * 0.0406% (0.11 0.02 0.02) = 0.000% HG LEU 115 - QB LYS+ 102 18.87 +/- 0.89 0.000% * 0.0904% (0.25 0.02 0.02) = 0.000% QB ALA 110 - HB VAL 41 17.25 +/- 0.57 0.001% * 0.0503% (0.14 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 102 19.64 +/- 1.09 0.000% * 0.0904% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HB VAL 41 18.84 +/- 1.15 0.000% * 0.0406% (0.11 0.02 0.02) = 0.000% Distance limit 2.65 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 = 0.958, support = 4.69, residual support = 152.4: * O T HG3 LYS+ 102 - QB LYS+ 102 2.33 +/- 0.18 65.312% * 85.6215% (1.00 4.75 158.72) = 95.044% kept T QB LEU 98 - HB VAL 41 3.64 +/- 1.52 29.176% * 9.9824% (0.15 3.61 30.27) = 4.950% kept HG LEU 98 - HB VAL 41 4.78 +/- 1.24 4.515% * 0.0451% (0.12 0.02 30.27) = 0.003% QB LEU 98 - QB LYS+ 102 5.27 +/- 0.36 0.568% * 0.1230% (0.34 0.02 1.32) = 0.001% T HB VAL 42 - HB VAL 41 6.36 +/- 0.16 0.162% * 0.1589% (0.44 0.02 22.82) = 0.000% T HG3 LYS+ 106 - QB LYS+ 102 8.14 +/- 0.80 0.041% * 0.3412% (0.95 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 102 7.06 +/- 0.88 0.095% * 0.1003% (0.28 0.02 1.32) = 0.000% T HG3 LYS+ 33 - HB VAL 41 8.71 +/- 1.46 0.060% * 0.1533% (0.43 0.02 0.02) = 0.000% HB3 LEU 73 - HB VAL 41 8.21 +/- 0.97 0.048% * 0.1617% (0.45 0.02 0.02) = 0.000% T HB VAL 42 - QB LYS+ 102 12.57 +/- 0.52 0.003% * 0.3535% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB VAL 41 11.25 +/- 1.85 0.006% * 0.1533% (0.43 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB VAL 41 11.70 +/- 1.49 0.004% * 0.1621% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 15.20 +/- 1.10 0.001% * 0.3412% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 16.00 +/- 0.97 0.001% * 0.3599% (1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 102 14.90 +/- 0.54 0.001% * 0.1354% (0.38 0.02 0.02) = 0.000% QB ALA 84 - HB VAL 41 13.06 +/- 0.43 0.002% * 0.0608% (0.17 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 16.59 +/- 0.91 0.001% * 0.1589% (0.44 0.02 0.02) = 0.000% QB ALA 124 - QB LYS+ 102 14.88 +/- 0.99 0.001% * 0.0714% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB VAL 41 13.44 +/- 0.85 0.002% * 0.0250% (0.07 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 18.46 +/- 2.75 0.001% * 0.0983% (0.27 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 22.00 +/- 0.73 0.000% * 0.3535% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 19.20 +/- 0.39 0.000% * 0.1483% (0.41 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 22.66 +/- 0.47 0.000% * 0.3575% (0.99 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 17.02 +/- 0.65 0.000% * 0.0666% (0.18 0.02 0.02) = 0.000% QB ALA 124 - HB VAL 41 16.34 +/- 0.97 0.001% * 0.0321% (0.09 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 23.56 +/- 2.31 0.000% * 0.2188% (0.61 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 23.77 +/- 0.73 0.000% * 0.1606% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 102 20.38 +/- 0.56 0.000% * 0.0557% (0.15 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.68, 1.81, 34.65 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 158.7: * O T QD LYS+ 102 - QB LYS+ 102 2.42 +/- 0.34 99.063% * 95.9829% (1.00 4.75 158.72) = 99.999% kept QD LYS+ 99 - QB LYS+ 102 6.98 +/- 0.85 0.283% * 0.0900% (0.22 0.02 1.23) = 0.000% T QD LYS+ 38 - QB LYS+ 102 9.67 +/- 1.88 0.072% * 0.3238% (0.80 0.02 0.02) = 0.000% QD LYS+ 106 - QB LYS+ 102 7.86 +/- 1.14 0.162% * 0.1008% (0.25 0.02 0.02) = 0.000% HB2 LEU 73 - HB VAL 41 8.46 +/- 1.39 0.146% * 0.0747% (0.18 0.02 0.02) = 0.000% QD LYS+ 99 - HB VAL 41 7.46 +/- 0.64 0.167% * 0.0404% (0.10 0.02 0.02) = 0.000% T QD LYS+ 102 - HB VAL 41 10.70 +/- 1.27 0.027% * 0.1817% (0.45 0.02 0.02) = 0.000% T QD LYS+ 38 - HB VAL 41 10.70 +/- 0.43 0.018% * 0.1455% (0.36 0.02 0.02) = 0.000% QD LYS+ 106 - HB VAL 41 11.13 +/- 2.16 0.040% * 0.0453% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 12.64 +/- 0.64 0.007% * 0.2127% (0.53 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 13.57 +/- 0.50 0.004% * 0.1175% (0.29 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 17.30 +/- 0.65 0.001% * 0.3732% (0.92 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 16.88 +/- 0.81 0.001% * 0.2616% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 14.54 +/- 1.13 0.003% * 0.0956% (0.24 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 102 16.35 +/- 1.26 0.002% * 0.1662% (0.41 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 16.49 +/- 0.77 0.001% * 0.1029% (0.25 0.02 0.02) = 0.000% T HB2 LEU 123 - HB VAL 41 18.77 +/- 0.81 0.001% * 0.1677% (0.41 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 20.45 +/- 0.87 0.000% * 0.2777% (0.69 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 21.58 +/- 0.41 0.000% * 0.3825% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 20.52 +/- 0.63 0.000% * 0.2289% (0.57 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 19.65 +/- 0.56 0.000% * 0.1719% (0.43 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 21.07 +/- 0.57 0.000% * 0.2289% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 19.98 +/- 0.67 0.000% * 0.1029% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 23.12 +/- 1.10 0.000% * 0.1248% (0.31 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.02 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 158.7: * T QE LYS+ 102 - QB LYS+ 102 2.45 +/- 0.43 99.536% * 98.8413% (1.00 4.75 158.72) = 99.999% kept T QE LYS+ 99 - QB LYS+ 102 8.17 +/- 0.96 0.139% * 0.2860% (0.69 0.02 1.23) = 0.000% T QE LYS+ 99 - HB VAL 41 7.21 +/- 0.41 0.253% * 0.1285% (0.31 0.02 0.02) = 0.000% T QE LYS+ 38 - QB LYS+ 102 10.53 +/- 1.70 0.032% * 0.3844% (0.92 0.02 0.02) = 0.000% T QE LYS+ 102 - HB VAL 41 11.11 +/- 1.48 0.026% * 0.1871% (0.45 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 11.53 +/- 0.41 0.014% * 0.1727% (0.41 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1226 (4.60, 1.45, 25.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 158.7: * O T HA LYS+ 102 - HG2 LYS+ 102 3.14 +/- 0.46 99.997% * 99.0987% (1.00 5.75 158.72) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 23.01 +/- 1.05 0.001% * 0.2879% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 22.10 +/- 1.35 0.001% * 0.1678% (0.49 0.02 0.02) = 0.000% HA ALA 20 - HG2 LYS+ 102 23.50 +/- 1.25 0.001% * 0.0682% (0.20 0.02 0.02) = 0.000% HA CYS 50 - HG2 LYS+ 102 28.27 +/- 1.21 0.000% * 0.1545% (0.45 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 32.58 +/- 1.21 0.000% * 0.2230% (0.65 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1227 (1.81, 1.45, 25.01 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 158.7: * O T QB LYS+ 102 - HG2 LYS+ 102 2.35 +/- 0.13 99.736% * 98.0882% (1.00 5.31 158.72) = 100.000% kept HG12 ILE 103 - HG2 LYS+ 102 7.21 +/- 0.95 0.248% * 0.1259% (0.34 0.02 22.55) = 0.000% T HB VAL 41 - HG2 LYS+ 102 11.13 +/- 1.27 0.013% * 0.1797% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 16.43 +/- 1.17 0.001% * 0.3563% (0.97 0.02 0.02) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 19.04 +/- 1.31 0.000% * 0.2536% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 22.51 +/- 1.14 0.000% * 0.3619% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 24.17 +/- 1.40 0.000% * 0.3408% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 102 21.75 +/- 1.63 0.000% * 0.0570% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 26.51 +/- 1.13 0.000% * 0.1797% (0.49 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 LYS+ 102 28.52 +/- 1.37 0.000% * 0.0570% (0.15 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.45, 1.45, 25.01 ppm): 1 diagonal assignment: * HG2 LYS+ 102 - HG2 LYS+ 102 (1.00) kept Peak 1229 (1.38, 1.45, 25.01 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 158.7: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.932% * 96.4225% (1.00 4.42 158.72) = 100.000% kept QB LEU 98 - HG2 LYS+ 102 6.42 +/- 0.65 0.050% * 0.1487% (0.34 0.02 1.32) = 0.000% HG LEU 98 - HG2 LYS+ 102 8.54 +/- 1.28 0.013% * 0.1212% (0.28 0.02 1.32) = 0.000% T HG3 LYS+ 106 - HG2 LYS+ 102 10.43 +/- 1.34 0.004% * 0.4124% (0.95 0.02 0.02) = 0.000% HB VAL 42 - HG2 LYS+ 102 14.96 +/- 1.05 0.000% * 0.4274% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 16.93 +/- 1.25 0.000% * 0.4124% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 18.37 +/- 1.42 0.000% * 0.4350% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 102 17.13 +/- 0.81 0.000% * 0.1636% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 102 17.59 +/- 1.54 0.000% * 0.0863% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 25.62 +/- 1.35 0.000% * 0.4274% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 22.62 +/- 1.34 0.000% * 0.1792% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 26.76 +/- 1.56 0.000% * 0.4321% (0.99 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 26.55 +/- 2.63 0.000% * 0.2644% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG2 LYS+ 102 23.42 +/- 1.06 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1230 (1.68, 1.45, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 158.7: * O T QD LYS+ 102 - HG2 LYS+ 102 2.19 +/- 0.01 99.919% * 97.1256% (1.00 4.42 158.72) = 100.000% kept QD LYS+ 38 - HG2 LYS+ 102 10.58 +/- 2.11 0.018% * 0.3517% (0.80 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 LYS+ 102 8.64 +/- 1.01 0.038% * 0.0978% (0.22 0.02 1.23) = 0.000% QD LYS+ 106 - HG2 LYS+ 102 9.91 +/- 1.51 0.024% * 0.1095% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 15.53 +/- 1.65 0.001% * 0.2311% (0.53 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 19.12 +/- 1.03 0.000% * 0.2841% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 20.68 +/- 1.50 0.000% * 0.4054% (0.92 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 102 18.74 +/- 1.65 0.000% * 0.1805% (0.41 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 24.25 +/- 1.86 0.000% * 0.3017% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 25.27 +/- 1.33 0.000% * 0.4154% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 24.04 +/- 1.50 0.000% * 0.2486% (0.57 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 24.44 +/- 1.09 0.000% * 0.2486% (0.57 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1231 (3.02, 1.45, 25.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 158.7: * O T QE LYS+ 102 - HG2 LYS+ 102 3.26 +/- 0.09 99.734% * 99.2773% (1.00 4.42 158.72) = 99.999% kept T QE LYS+ 99 - HG2 LYS+ 102 9.82 +/- 0.93 0.161% * 0.3084% (0.69 0.02 1.23) = 0.001% T QE LYS+ 38 - HG2 LYS+ 102 11.42 +/- 1.94 0.104% * 0.4144% (0.92 0.02 0.02) = 0.000% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1232 (4.60, 1.38, 25.01 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 158.7: * O T HA LYS+ 102 - HG3 LYS+ 102 3.28 +/- 0.65 99.333% * 96.9250% (1.00 5.05 158.72) = 99.999% kept T HA LYS+ 102 - HG3 LYS+ 106 8.69 +/- 0.34 0.456% * 0.0699% (0.18 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 13.27 +/- 1.21 0.044% * 0.1593% (0.41 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 33 16.03 +/- 0.66 0.012% * 0.1907% (0.50 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 65 13.45 +/- 1.00 0.033% * 0.0618% (0.16 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 12.34 +/- 0.67 0.059% * 0.0340% (0.09 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 17.33 +/- 1.03 0.007% * 0.2609% (0.68 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 65 17.16 +/- 0.98 0.007% * 0.1400% (0.36 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 33 14.49 +/- 0.88 0.023% * 0.0377% (0.10 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 21.26 +/- 1.09 0.002% * 0.2021% (0.53 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 20.30 +/- 0.83 0.003% * 0.1520% (0.40 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 23.50 +/- 0.82 0.001% * 0.3206% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 22.21 +/- 1.03 0.002% * 0.1868% (0.49 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 24.20 +/- 0.52 0.001% * 0.3123% (0.81 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 20.34 +/- 1.38 0.003% * 0.0584% (0.15 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 106 19.62 +/- 1.10 0.004% * 0.0314% (0.08 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 102 24.01 +/- 0.81 0.001% * 0.0760% (0.20 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 106 19.35 +/- 1.50 0.005% * 0.0138% (0.04 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 102 28.57 +/- 0.76 0.000% * 0.1721% (0.45 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 26.30 +/- 0.60 0.001% * 0.0928% (0.24 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 24.23 +/- 1.17 0.001% * 0.0452% (0.12 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 33 26.35 +/- 0.57 0.001% * 0.0855% (0.22 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 32.87 +/- 0.75 0.000% * 0.2483% (0.65 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 29.79 +/- 0.76 0.000% * 0.1233% (0.32 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.04 A, kept. Peak 1233 (1.81, 1.38, 25.01 ppm): 40 chemical-shift based assignments, quality = 0.917, support = 5.1, residual support = 159.2: * O T QB LYS+ 102 - HG3 LYS+ 102 2.33 +/- 0.18 56.896% * 50.0355% (1.00 4.75 158.72) = 59.026% kept O QB LYS+ 65 - HG3 LYS+ 65 2.46 +/- 0.16 41.958% * 47.0972% (0.80 5.60 159.93) = 40.973% kept HB2 LEU 71 - HG3 LYS+ 33 5.93 +/- 0.87 0.302% * 0.1010% (0.48 0.02 0.02) = 0.001% HB3 GLN 17 - HG3 LYS+ 65 7.35 +/- 1.44 0.171% * 0.0835% (0.40 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 65 6.62 +/- 0.39 0.118% * 0.1178% (0.56 0.02 26.97) = 0.000% HG12 ILE 103 - HG3 LYS+ 106 5.52 +/- 0.55 0.401% * 0.0131% (0.06 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 102 7.48 +/- 0.57 0.057% * 0.0719% (0.34 0.02 22.55) = 0.000% T HB VAL 41 - HG3 LYS+ 33 8.71 +/- 1.46 0.036% * 0.0510% (0.24 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.14 +/- 0.80 0.037% * 0.0384% (0.18 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 102 11.70 +/- 1.49 0.005% * 0.1026% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 13.55 +/- 0.85 0.002% * 0.1655% (0.79 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 11.25 +/- 1.85 0.008% * 0.0187% (0.09 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 15.20 +/- 1.10 0.001% * 0.1047% (0.50 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 17.02 +/- 1.04 0.000% * 0.2034% (0.97 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 17.26 +/- 0.88 0.000% * 0.1583% (0.75 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 15.29 +/- 0.93 0.001% * 0.0510% (0.24 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 16.59 +/- 0.91 0.000% * 0.0835% (0.40 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 14.52 +/- 0.86 0.001% * 0.0354% (0.17 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 17.54 +/- 0.87 0.000% * 0.1026% (0.49 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 14.08 +/- 0.78 0.001% * 0.0265% (0.13 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 16.83 +/- 1.03 0.000% * 0.0719% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 19.46 +/- 0.99 0.000% * 0.1448% (0.69 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 14.68 +/- 0.82 0.001% * 0.0264% (0.13 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 33 15.90 +/- 0.79 0.001% * 0.0357% (0.17 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 16.27 +/- 1.19 0.001% * 0.0371% (0.18 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 22.00 +/- 0.73 0.000% * 0.1715% (0.81 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 22.95 +/- 0.79 0.000% * 0.2066% (0.98 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 17.63 +/- 0.79 0.000% * 0.0376% (0.18 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 24.38 +/- 0.82 0.000% * 0.1946% (0.92 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 65 21.25 +/- 0.84 0.000% * 0.0585% (0.28 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 20.15 +/- 0.87 0.000% * 0.0265% (0.13 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 16.11 +/- 0.56 0.001% * 0.0059% (0.03 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 25.96 +/- 0.54 0.000% * 0.0967% (0.46 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 22.04 +/- 1.23 0.000% * 0.0325% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 27.11 +/- 1.00 0.000% * 0.1026% (0.49 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 18.75 +/- 0.73 0.000% * 0.0059% (0.03 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 22.94 +/- 1.11 0.000% * 0.0187% (0.09 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 24.22 +/- 1.64 0.000% * 0.0162% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.71 +/- 0.87 0.000% * 0.0325% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 30.06 +/- 0.48 0.000% * 0.0162% (0.08 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1234 (1.45, 1.38, 25.01 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 158.7: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 98.193% * 92.3535% (1.00 4.42 158.72) = 99.996% kept QB ALA 61 - HG3 LYS+ 65 4.05 +/- 0.86 1.627% * 0.1788% (0.43 0.02 0.02) = 0.003% QG LYS+ 66 - HG3 LYS+ 65 5.69 +/- 0.64 0.133% * 0.2948% (0.71 0.02 26.97) = 0.000% HB3 LEU 67 - HG3 LYS+ 65 8.72 +/- 0.96 0.010% * 0.2334% (0.56 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 65 9.11 +/- 1.31 0.009% * 0.2334% (0.56 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 33 9.02 +/- 0.51 0.006% * 0.2033% (0.49 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 11.83 +/- 1.17 0.001% * 0.3344% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 10.43 +/- 1.34 0.004% * 0.0761% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 33 9.60 +/- 1.01 0.005% * 0.0517% (0.12 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 11.95 +/- 0.89 0.001% * 0.1661% (0.40 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 13.88 +/- 0.91 0.000% * 0.3331% (0.80 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 10.68 +/- 0.51 0.002% * 0.0609% (0.15 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 13.24 +/- 1.11 0.001% * 0.1425% (0.34 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 11.45 +/- 0.65 0.001% * 0.0609% (0.15 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 14.85 +/- 0.97 0.000% * 0.2721% (0.65 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 14.94 +/- 0.91 0.000% * 0.2721% (0.65 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 65 12.57 +/- 1.09 0.001% * 0.0847% (0.20 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 14.59 +/- 1.78 0.000% * 0.1425% (0.34 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 17.24 +/- 0.99 0.000% * 0.4093% (0.98 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 65 14.95 +/- 0.68 0.000% * 0.1049% (0.25 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 14.50 +/- 1.34 0.000% * 0.0746% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 16.93 +/- 1.25 0.000% * 0.2074% (0.50 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 65 14.48 +/- 0.52 0.000% * 0.0847% (0.20 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 18.86 +/- 2.15 0.000% * 0.2868% (0.69 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 18.54 +/- 1.55 0.000% * 0.2868% (0.69 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 65 15.13 +/- 1.08 0.000% * 0.0847% (0.20 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 106 12.04 +/- 0.45 0.001% * 0.0190% (0.05 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 15.17 +/- 2.22 0.000% * 0.0523% (0.13 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 106 12.79 +/- 0.59 0.001% * 0.0235% (0.06 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 15.17 +/- 1.55 0.000% * 0.0523% (0.13 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 18.36 +/- 0.92 0.000% * 0.1799% (0.43 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 15.84 +/- 0.74 0.000% * 0.0660% (0.16 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 21.20 +/- 1.02 0.000% * 0.3622% (0.87 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 102 17.48 +/- 1.02 0.000% * 0.1041% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 106 13.13 +/- 0.67 0.001% * 0.0190% (0.05 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 21.21 +/- 0.91 0.000% * 0.3344% (0.80 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 17.66 +/- 0.64 0.000% * 0.1091% (0.26 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 33 17.08 +/- 1.60 0.000% * 0.0708% (0.17 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 15.97 +/- 0.84 0.000% * 0.0400% (0.10 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 22.18 +/- 0.61 0.000% * 0.2197% (0.53 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 102 21.20 +/- 0.73 0.000% * 0.1289% (0.31 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 65 21.14 +/- 1.45 0.000% * 0.1159% (0.28 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 102 21.85 +/- 1.10 0.000% * 0.1424% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 25.62 +/- 1.35 0.000% * 0.3398% (0.81 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 106 17.93 +/- 1.73 0.000% * 0.0260% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 102 22.71 +/- 1.27 0.000% * 0.1041% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 24.43 +/- 0.92 0.000% * 0.1661% (0.40 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 102 22.95 +/- 1.37 0.000% * 0.1041% (0.25 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 33 21.82 +/- 0.97 0.000% * 0.0517% (0.12 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 33 23.03 +/- 0.36 0.000% * 0.0640% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 106 20.55 +/- 1.31 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 33 25.93 +/- 1.34 0.000% * 0.0517% (0.12 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.38, 1.38, 25.01 ppm): 4 diagonal assignments: * HG3 LYS+ 102 - HG3 LYS+ 102 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.80) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.47) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.17) kept Peak 1236 (1.68, 1.38, 25.01 ppm): 48 chemical-shift based assignments, quality = 0.744, support = 4.14, residual support = 157.7: * O T QD LYS+ 102 - HG3 LYS+ 102 2.47 +/- 0.07 24.184% * 61.2428% (1.00 4.00 158.72) = 56.544% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.36 +/- 0.17 33.103% * 30.2398% (0.46 4.29 159.93) = 38.217% kept O QD LYS+ 106 - HG3 LYS+ 106 2.25 +/- 0.13 42.621% * 3.2194% (0.05 4.63 130.53) = 5.239% kept T QD LYS+ 102 - HG3 LYS+ 106 8.78 +/- 1.24 0.027% * 0.0558% (0.18 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 102 11.02 +/- 2.18 0.006% * 0.2452% (0.80 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 9.58 +/- 1.36 0.011% * 0.1218% (0.40 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 102 9.05 +/- 0.98 0.013% * 0.0682% (0.22 0.02 1.23) = 0.000% QD LYS+ 106 - HG3 LYS+ 102 10.03 +/- 1.31 0.008% * 0.0764% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 9.20 +/- 0.50 0.010% * 0.0294% (0.10 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 33 10.74 +/- 0.80 0.004% * 0.0625% (0.20 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 15.73 +/- 0.59 0.000% * 0.2300% (0.75 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 65 14.06 +/- 1.05 0.001% * 0.1024% (0.33 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 33 11.77 +/- 1.00 0.002% * 0.0339% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 15.75 +/- 1.21 0.000% * 0.1611% (0.53 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 17.06 +/- 0.88 0.000% * 0.2357% (0.77 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 106 10.47 +/- 0.26 0.004% * 0.0124% (0.04 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 16.19 +/- 1.15 0.000% * 0.1521% (0.50 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 16.41 +/- 0.50 0.000% * 0.1311% (0.43 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 14.23 +/- 0.50 0.001% * 0.0383% (0.13 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 17.59 +/- 1.45 0.000% * 0.0984% (0.32 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 19.38 +/- 1.14 0.000% * 0.1981% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 20.95 +/- 1.19 0.000% * 0.2827% (0.92 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 14.59 +/- 1.20 0.001% * 0.0316% (0.10 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 15.84 +/- 0.93 0.000% * 0.0528% (0.17 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 15.77 +/- 0.63 0.000% * 0.0515% (0.17 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 65 16.14 +/- 0.55 0.000% * 0.0555% (0.18 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 17.98 +/- 1.15 0.000% * 0.0861% (0.28 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 102 19.25 +/- 1.35 0.000% * 0.1259% (0.41 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 15.98 +/- 1.28 0.000% * 0.0361% (0.12 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 21.60 +/- 1.02 0.000% * 0.1995% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 16.99 +/- 1.10 0.000% * 0.0447% (0.15 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 20.61 +/- 1.09 0.000% * 0.1411% (0.46 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 106 15.79 +/- 1.62 0.000% * 0.0229% (0.07 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 23.64 +/- 1.04 0.000% * 0.2492% (0.81 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 22.77 +/- 0.76 0.000% * 0.1712% (0.56 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 65 19.46 +/- 1.16 0.000% * 0.0621% (0.20 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 24.26 +/- 1.41 0.000% * 0.2103% (0.69 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 23.03 +/- 0.97 0.000% * 0.1612% (0.53 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 25.50 +/- 0.76 0.000% * 0.2897% (0.95 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 33 18.58 +/- 1.40 0.000% * 0.0379% (0.12 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 24.19 +/- 0.96 0.000% * 0.1734% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 21.64 +/- 0.89 0.000% * 0.0800% (0.26 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 24.90 +/- 0.84 0.000% * 0.1734% (0.57 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 24.23 +/- 1.45 0.000% * 0.1404% (0.46 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 19.83 +/- 0.96 0.000% * 0.0316% (0.10 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 26.07 +/- 0.57 0.000% * 0.1439% (0.47 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 27.02 +/- 0.70 0.000% * 0.0861% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 31.07 +/- 0.49 0.000% * 0.1045% (0.34 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1237 (3.02, 1.38, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 158.7: * O T QE LYS+ 102 - HG3 LYS+ 102 2.23 +/- 0.12 99.903% * 97.3207% (1.00 4.00 158.72) = 100.000% kept T QE LYS+ 38 - HG3 LYS+ 33 9.64 +/- 1.12 0.019% * 0.2231% (0.46 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 102 10.27 +/- 0.99 0.012% * 0.3343% (0.69 0.02 1.23) = 0.000% T QE LYS+ 38 - HG3 LYS+ 102 11.80 +/- 2.00 0.008% * 0.4492% (0.92 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 8.89 +/- 0.95 0.035% * 0.0887% (0.18 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 10.20 +/- 1.49 0.015% * 0.1660% (0.34 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 11.99 +/- 0.64 0.005% * 0.0609% (0.13 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 15.59 +/- 0.63 0.001% * 0.2720% (0.56 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 16.67 +/- 1.21 0.001% * 0.2417% (0.50 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 22.78 +/- 0.91 0.000% * 0.3655% (0.75 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 18.15 +/- 0.93 0.000% * 0.0818% (0.17 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 23.95 +/- 0.78 0.000% * 0.3960% (0.81 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1238 (4.60, 1.68, 29.29 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 158.7: * T HA LYS+ 102 - QD LYS+ 102 2.61 +/- 0.63 99.713% * 98.2592% (1.00 5.05 158.72) = 100.000% kept HA1 GLY 109 - HD2 LYS+ 111 8.07 +/- 0.32 0.252% * 0.0495% (0.13 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 65 13.33 +/- 1.02 0.016% * 0.0195% (0.05 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 16.84 +/- 1.07 0.004% * 0.0821% (0.21 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 102 19.06 +/- 1.29 0.001% * 0.1894% (0.49 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 20.77 +/- 1.20 0.001% * 0.3250% (0.84 0.02 0.02) = 0.000% HA CYS 50 - HD2 LYS+ 111 15.96 +/- 0.49 0.004% * 0.0456% (0.12 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 65 16.36 +/- 0.72 0.003% * 0.0441% (0.11 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 19.84 +/- 0.90 0.001% * 0.0636% (0.16 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 19.99 +/- 0.58 0.001% * 0.0658% (0.17 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 19.56 +/- 0.60 0.001% * 0.0479% (0.12 0.02 0.02) = 0.000% T HA LYS+ 102 - HD2 LYS+ 111 22.67 +/- 0.57 0.000% * 0.1017% (0.26 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 23.27 +/- 0.43 0.000% * 0.0983% (0.25 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 102 21.27 +/- 1.28 0.001% * 0.0770% (0.20 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 102 24.94 +/- 1.22 0.000% * 0.1744% (0.45 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 28.69 +/- 1.29 0.000% * 0.2517% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 27.20 +/- 0.37 0.000% * 0.0850% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HD2 LYS+ 111 24.64 +/- 0.40 0.000% * 0.0201% (0.05 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.777, support = 4.85, residual support = 159.1: * O T QB LYS+ 102 - QD LYS+ 102 2.42 +/- 0.34 38.433% * 76.9681% (1.00 4.75 158.72) = 70.398% kept O T QB LYS+ 65 - QD LYS+ 65 2.19 +/- 0.18 60.962% * 20.4032% (0.25 5.08 159.93) = 29.601% kept HG12 ILE 103 - QD LYS+ 102 5.99 +/- 1.03 0.336% * 0.1106% (0.34 0.02 22.55) = 0.001% HB3 GLN 17 - QD LYS+ 65 6.99 +/- 1.60 0.157% * 0.0399% (0.12 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.64 +/- 0.24 0.084% * 0.0563% (0.17 0.02 26.97) = 0.000% T HB VAL 41 - QD LYS+ 102 10.70 +/- 1.27 0.007% * 0.1578% (0.49 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.48 +/- 0.36 0.010% * 0.0782% (0.24 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 15.66 +/- 1.09 0.001% * 0.3129% (0.97 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.50 +/- 0.84 0.001% * 0.0791% (0.24 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 111 10.71 +/- 0.58 0.005% * 0.0131% (0.04 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 17.77 +/- 1.04 0.000% * 0.2227% (0.69 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 20.79 +/- 0.88 0.000% * 0.3178% (0.98 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.18 +/- 1.31 0.000% * 0.2993% (0.92 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 16.68 +/- 0.62 0.000% * 0.0756% (0.23 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 65 13.11 +/- 0.78 0.001% * 0.0126% (0.04 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 16.49 +/- 0.77 0.000% * 0.0399% (0.12 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 17.95 +/- 0.76 0.000% * 0.0582% (0.18 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.47 +/- 0.55 0.000% * 0.0831% (0.26 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.45 +/- 0.87 0.000% * 0.0848% (0.26 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 21.07 +/- 0.57 0.000% * 0.0819% (0.25 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 24.49 +/- 0.87 0.000% * 0.1578% (0.49 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 102 20.09 +/- 1.30 0.000% * 0.0500% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.02 +/- 0.63 0.000% * 0.0289% (0.09 0.02 0.02) = 0.000% T HG LEU 123 - HD2 LYS+ 111 17.54 +/- 0.93 0.000% * 0.0131% (0.04 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 20.72 +/- 0.75 0.000% * 0.0280% (0.09 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 23.12 +/- 1.10 0.000% * 0.0413% (0.13 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 65 19.02 +/- 0.55 0.000% * 0.0126% (0.04 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 26.31 +/- 0.79 0.000% * 0.0818% (0.25 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 102 24.97 +/- 1.34 0.000% * 0.0500% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 27.58 +/- 0.76 0.000% * 0.0413% (0.13 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1240 (1.45, 1.68, 29.29 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 158.7: * O T HG2 LYS+ 102 - QD LYS+ 102 2.19 +/- 0.01 96.225% * 95.3727% (1.00 4.42 158.72) = 99.997% kept QB ALA 61 - QD LYS+ 65 4.28 +/- 0.56 3.023% * 0.0573% (0.13 0.02 0.02) = 0.002% QG LYS+ 66 - QD LYS+ 65 5.47 +/- 0.41 0.453% * 0.0945% (0.22 0.02 26.97) = 0.000% QB ALA 110 - HD2 LYS+ 111 6.61 +/- 0.13 0.130% * 0.0348% (0.08 0.02 9.12) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.19 +/- 0.74 0.043% * 0.0903% (0.21 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 102 11.22 +/- 0.95 0.006% * 0.3453% (0.80 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 65 9.24 +/- 1.07 0.026% * 0.0749% (0.17 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 65 9.04 +/- 0.87 0.026% * 0.0749% (0.17 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 111 8.20 +/- 1.12 0.047% * 0.0281% (0.07 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 15.42 +/- 1.37 0.001% * 0.4227% (0.98 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 14.04 +/- 0.95 0.002% * 0.1068% (0.25 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 17.33 +/- 1.76 0.001% * 0.2962% (0.69 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 17.10 +/- 1.29 0.000% * 0.2962% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 14.50 +/- 0.76 0.001% * 0.0873% (0.20 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 18.63 +/- 1.16 0.000% * 0.3453% (0.80 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 14.82 +/- 0.92 0.001% * 0.0873% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 65 12.38 +/- 1.11 0.003% * 0.0272% (0.06 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 111 12.29 +/- 0.61 0.003% * 0.0281% (0.07 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 19.28 +/- 1.09 0.000% * 0.3741% (0.87 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 102 15.81 +/- 1.09 0.001% * 0.1075% (0.25 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 65 13.53 +/- 0.55 0.002% * 0.0272% (0.06 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 65 14.32 +/- 0.57 0.001% * 0.0336% (0.08 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 19.84 +/- 0.80 0.000% * 0.2269% (0.53 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 15.87 +/- 0.28 0.001% * 0.0593% (0.14 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 102 18.93 +/- 1.55 0.000% * 0.1471% (0.34 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 102 18.45 +/- 1.05 0.000% * 0.1331% (0.31 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 17.69 +/- 0.70 0.000% * 0.0978% (0.23 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 65 14.58 +/- 0.98 0.001% * 0.0272% (0.06 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 102 20.03 +/- 1.49 0.000% * 0.1075% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 102 20.71 +/- 1.07 0.000% * 0.1075% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 21.68 +/- 0.60 0.000% * 0.0903% (0.21 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 21.99 +/- 1.87 0.000% * 0.0774% (0.18 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 23.60 +/- 0.44 0.000% * 0.1105% (0.26 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 24.25 +/- 1.86 0.000% * 0.1127% (0.26 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 22.49 +/- 0.85 0.000% * 0.0774% (0.18 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 65 20.45 +/- 1.37 0.000% * 0.0372% (0.09 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 24.44 +/- 1.09 0.000% * 0.1090% (0.25 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 111 24.30 +/- 1.23 0.000% * 0.0385% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 111 28.13 +/- 0.50 0.000% * 0.0281% (0.07 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1241 (1.38, 1.68, 29.29 ppm): 42 chemical-shift based assignments, quality = 0.805, support = 4.07, residual support = 159.0: * O T HG3 LYS+ 102 - QD LYS+ 102 2.47 +/- 0.07 42.849% * 75.2463% (1.00 4.00 158.72) = 74.076% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.36 +/- 0.17 56.472% * 19.9789% (0.25 4.29 159.93) = 25.922% kept QB LEU 98 - QD LYS+ 102 6.03 +/- 0.71 0.260% * 0.1283% (0.34 0.02 1.32) = 0.001% HB2 LYS+ 112 - HD2 LYS+ 111 5.82 +/- 0.40 0.270% * 0.0975% (0.26 0.02 25.83) = 0.001% T HG3 LYS+ 106 - QD LYS+ 102 8.78 +/- 1.24 0.046% * 0.3559% (0.95 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 102 7.90 +/- 1.37 0.076% * 0.1046% (0.28 0.02 1.32) = 0.000% HB VAL 42 - QD LYS+ 102 14.01 +/- 0.81 0.001% * 0.3688% (0.98 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 65 11.65 +/- 0.48 0.004% * 0.0932% (0.25 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.74 +/- 0.45 0.007% * 0.0404% (0.11 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 16.19 +/- 1.15 0.001% * 0.3559% (0.95 0.02 0.02) = 0.000% T HB3 LEU 73 - QD LYS+ 102 16.72 +/- 1.52 0.001% * 0.3754% (1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 14.69 +/- 1.07 0.001% * 0.1412% (0.38 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 14.32 +/- 0.94 0.001% * 0.0949% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 14.23 +/- 0.50 0.001% * 0.0930% (0.25 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 14.90 +/- 1.24 0.001% * 0.0577% (0.15 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 16.59 +/- 1.34 0.001% * 0.0745% (0.20 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.38 +/- 0.81 0.002% * 0.0188% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 65 13.05 +/- 0.91 0.002% * 0.0147% (0.04 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.38 +/- 0.52 0.001% * 0.0391% (0.10 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 17.98 +/- 1.15 0.000% * 0.0900% (0.24 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 19.88 +/- 1.25 0.000% * 0.1547% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 18.10 +/- 0.71 0.000% * 0.0943% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 23.60 +/- 1.34 0.000% * 0.3729% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 23.64 +/- 1.04 0.000% * 0.3688% (0.98 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 16.06 +/- 0.47 0.001% * 0.0369% (0.10 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 19.45 +/- 0.45 0.000% * 0.0964% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 19.83 +/- 0.96 0.000% * 0.0900% (0.24 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 65 17.16 +/- 0.40 0.000% * 0.0324% (0.09 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 24.63 +/- 2.36 0.000% * 0.2282% (0.61 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.33 +/- 0.61 0.000% * 0.0357% (0.09 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.45 +/- 1.01 0.000% * 0.0264% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 22.77 +/- 0.76 0.000% * 0.0964% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 102 21.11 +/- 1.13 0.000% * 0.0581% (0.15 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 111 19.20 +/- 0.47 0.000% * 0.0336% (0.09 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 23.09 +/- 0.53 0.000% * 0.0981% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 24.26 +/- 1.41 0.000% * 0.0984% (0.26 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.11 +/- 1.20 0.000% * 0.0273% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 24.90 +/- 0.84 0.000% * 0.0951% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.03 +/- 0.83 0.000% * 0.0195% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 LYS+ 111 22.88 +/- 0.36 0.000% * 0.0152% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 31.07 +/- 0.49 0.000% * 0.0930% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 33.42 +/- 1.67 0.000% * 0.0597% (0.16 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1242 (1.68, 1.68, 29.29 ppm): 3 diagonal assignments: * QD LYS+ 102 - QD LYS+ 102 (1.00) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.14) kept Peak 1243 (3.02, 1.68, 29.29 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 158.7: * O T QE LYS+ 102 - QD LYS+ 102 2.12 +/- 0.01 99.982% * 98.5454% (1.00 4.00 158.72) = 100.000% kept T QE LYS+ 38 - QD LYS+ 102 11.50 +/- 1.82 0.008% * 0.4548% (0.92 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 102 10.10 +/- 0.72 0.009% * 0.3385% (0.69 0.02 1.23) = 0.000% T QE LYS+ 99 - QD LYS+ 65 15.06 +/- 0.47 0.001% * 0.0855% (0.17 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 20.92 +/- 1.04 0.000% * 0.1288% (0.26 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 65 21.41 +/- 0.95 0.000% * 0.1150% (0.23 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 22.81 +/- 0.58 0.000% * 0.1245% (0.25 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 22.44 +/- 0.67 0.000% * 0.0885% (0.18 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 30.03 +/- 0.59 0.000% * 0.1189% (0.24 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1244 (4.60, 3.02, 42.50 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 158.7: * T HA LYS+ 102 - QE LYS+ 102 3.08 +/- 0.30 99.824% * 97.7139% (1.00 5.05 158.72) = 100.000% kept T HA LYS+ 102 - QE LYS+ 99 9.72 +/- 0.28 0.117% * 0.2639% (0.68 0.02 1.23) = 0.000% T HA LYS+ 102 - QE LYS+ 38 12.08 +/- 1.28 0.043% * 0.0886% (0.23 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 17.96 +/- 0.44 0.003% * 0.2204% (0.57 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 19.00 +/- 0.93 0.002% * 0.1883% (0.49 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 21.06 +/- 0.83 0.001% * 0.3232% (0.84 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 99 17.33 +/- 0.50 0.004% * 0.0522% (0.13 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 20.66 +/- 0.70 0.001% * 0.1284% (0.33 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 20.48 +/- 0.50 0.001% * 0.0740% (0.19 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 102 21.57 +/- 0.77 0.001% * 0.0766% (0.20 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 102 25.03 +/- 0.68 0.000% * 0.1735% (0.45 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 99 23.59 +/- 0.46 0.001% * 0.1183% (0.31 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 28.76 +/- 0.75 0.000% * 0.2503% (0.65 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 27.79 +/- 0.44 0.000% * 0.1707% (0.44 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 38 21.43 +/- 0.56 0.001% * 0.0175% (0.05 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 27.35 +/- 0.75 0.000% * 0.0431% (0.11 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 38 30.03 +/- 0.32 0.000% * 0.0397% (0.10 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 33.67 +/- 0.38 0.000% * 0.0573% (0.15 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.01 A, kept. Peak 1245 (1.81, 3.02, 42.50 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 158.7: * T QB LYS+ 102 - QE LYS+ 102 2.45 +/- 0.43 98.723% * 95.6460% (1.00 4.75 158.72) = 99.998% kept HG12 ILE 103 - QE LYS+ 102 6.22 +/- 0.55 0.639% * 0.1374% (0.34 0.02 22.55) = 0.001% T QB LYS+ 102 - QE LYS+ 99 8.17 +/- 0.96 0.137% * 0.2748% (0.68 0.02 1.23) = 0.000% T HB VAL 41 - QE LYS+ 99 7.21 +/- 0.41 0.248% * 0.1337% (0.33 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 99 8.49 +/- 0.54 0.098% * 0.2652% (0.66 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 102 11.11 +/- 1.48 0.026% * 0.1961% (0.49 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 10.46 +/- 0.59 0.023% * 0.1887% (0.47 0.02 0.02) = 0.000% T QB LYS+ 102 - QE LYS+ 38 10.53 +/- 1.70 0.031% * 0.0922% (0.23 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 99 10.33 +/- 0.70 0.029% * 0.0937% (0.23 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 13.53 +/- 0.42 0.005% * 0.2693% (0.67 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 12.28 +/- 0.66 0.010% * 0.0890% (0.22 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 16.06 +/- 0.95 0.002% * 0.3888% (0.97 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 11.53 +/- 0.41 0.013% * 0.0449% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 16.55 +/- 0.68 0.002% * 0.1337% (0.33 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 18.04 +/- 0.86 0.001% * 0.2768% (0.69 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 99 13.94 +/- 0.92 0.004% * 0.0424% (0.11 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 21.05 +/- 0.60 0.000% * 0.3949% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 21.19 +/- 0.74 0.000% * 0.3719% (0.92 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 38 14.62 +/- 1.12 0.003% * 0.0315% (0.08 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 20.83 +/- 0.60 0.000% * 0.2536% (0.63 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 17.97 +/- 0.72 0.001% * 0.0634% (0.16 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 20.36 +/- 0.69 0.000% * 0.0904% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 24.87 +/- 0.71 0.000% * 0.1961% (0.49 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 102 20.26 +/- 0.97 0.000% * 0.0622% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 21.59 +/- 1.05 0.000% * 0.0449% (0.11 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 102 24.96 +/- 0.80 0.000% * 0.0622% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 99 24.85 +/- 0.60 0.000% * 0.0424% (0.11 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 27.97 +/- 0.46 0.000% * 0.0851% (0.21 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 38 22.73 +/- 1.44 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 38 31.95 +/- 0.42 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.942, support = 4.06, residual support = 140.3: * O T HG2 LYS+ 102 - QE LYS+ 102 3.26 +/- 0.09 56.540% * 79.7333% (1.00 4.42 158.72) = 87.255% kept HG LEU 40 - QE LYS+ 99 3.59 +/- 0.92 42.509% * 15.4871% (0.55 1.57 14.06) = 12.742% kept HB3 LEU 67 - QE LYS+ 99 8.00 +/- 1.30 0.351% * 0.1689% (0.47 0.02 0.02) = 0.001% HG LEU 67 - QE LYS+ 99 8.48 +/- 1.53 0.269% * 0.1689% (0.47 0.02 0.02) = 0.001% T HG2 LYS+ 102 - QE LYS+ 99 9.82 +/- 0.93 0.082% * 0.2459% (0.68 0.02 1.23) = 0.000% HG LEU 73 - QE LYS+ 99 11.26 +/- 0.50 0.033% * 0.2410% (0.67 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 102 11.55 +/- 1.00 0.027% * 0.2887% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QE LYS+ 38 11.42 +/- 1.94 0.060% * 0.0825% (0.23 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 12.24 +/- 0.60 0.021% * 0.2133% (0.59 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 15.76 +/- 0.92 0.005% * 0.3534% (0.98 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 11.88 +/- 0.64 0.023% * 0.0661% (0.18 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 99 12.55 +/- 0.62 0.018% * 0.0613% (0.17 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 14.69 +/- 0.40 0.007% * 0.1294% (0.36 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 16.80 +/- 0.64 0.003% * 0.1969% (0.55 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 17.46 +/- 1.44 0.002% * 0.2476% (0.69 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 17.71 +/- 1.87 0.002% * 0.2476% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 99 14.36 +/- 1.03 0.009% * 0.0613% (0.17 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 18.71 +/- 0.59 0.002% * 0.2887% (0.80 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 15.30 +/- 0.50 0.005% * 0.0809% (0.22 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 19.51 +/- 0.85 0.001% * 0.3127% (0.87 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 102 15.89 +/- 0.81 0.004% * 0.0899% (0.25 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 15.76 +/- 1.12 0.005% * 0.0567% (0.16 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 16.46 +/- 1.13 0.004% * 0.0567% (0.16 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 102 19.07 +/- 1.30 0.002% * 0.1230% (0.34 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 20.04 +/- 0.38 0.001% * 0.1897% (0.53 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 102 18.45 +/- 0.59 0.002% * 0.1113% (0.31 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 99 17.80 +/- 1.47 0.003% * 0.0613% (0.17 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 99 18.13 +/- 0.53 0.002% * 0.0759% (0.21 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 99 19.46 +/- 0.88 0.001% * 0.0839% (0.23 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 102 20.10 +/- 0.97 0.001% * 0.0899% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 19.72 +/- 0.70 0.001% * 0.0716% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 102 21.10 +/- 1.01 0.001% * 0.0899% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 38 17.55 +/- 1.03 0.002% * 0.0206% (0.06 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 20.93 +/- 0.55 0.001% * 0.0434% (0.12 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 38 19.75 +/- 0.83 0.001% * 0.0206% (0.06 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 24.99 +/- 0.82 0.000% * 0.0661% (0.18 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 38 22.11 +/- 0.88 0.001% * 0.0282% (0.08 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 38 24.31 +/- 0.47 0.000% * 0.0255% (0.07 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 38 26.18 +/- 1.05 0.000% * 0.0206% (0.06 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.04 A, kept. Peak 1247 (1.38, 3.02, 42.50 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 158.7: * O T HG3 LYS+ 102 - QE LYS+ 102 2.23 +/- 0.12 99.367% * 92.3401% (1.00 4.00 158.72) = 99.999% kept QB LEU 98 - QE LYS+ 102 6.35 +/- 0.41 0.243% * 0.1575% (0.34 0.02 1.32) = 0.000% T HG3 LYS+ 106 - QE LYS+ 102 8.89 +/- 0.95 0.034% * 0.4367% (0.95 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 99 8.25 +/- 0.41 0.042% * 0.3086% (0.67 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 99 6.99 +/- 0.26 0.111% * 0.1074% (0.23 0.02 15.83) = 0.000% HG LEU 98 - QE LYS+ 102 8.27 +/- 1.08 0.063% * 0.1284% (0.28 0.02 1.32) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 10.20 +/- 1.49 0.015% * 0.2979% (0.65 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 99 10.27 +/- 0.99 0.012% * 0.3149% (0.68 0.02 1.23) = 0.000% HG LEU 98 - QE LYS+ 99 8.55 +/- 0.77 0.038% * 0.0875% (0.19 0.02 15.83) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 9.64 +/- 1.12 0.019% * 0.1000% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 11.99 +/- 0.64 0.005% * 0.2979% (0.65 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 99 10.13 +/- 0.98 0.015% * 0.0623% (0.13 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 11.80 +/- 2.00 0.008% * 0.1057% (0.23 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 14.33 +/- 0.53 0.002% * 0.4526% (0.98 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 99 13.46 +/- 0.62 0.002% * 0.3142% (0.68 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 16.67 +/- 1.21 0.001% * 0.4367% (0.95 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 38 10.51 +/- 0.67 0.010% * 0.0361% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 15.59 +/- 0.63 0.001% * 0.3086% (0.67 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 17.03 +/- 1.05 0.001% * 0.4607% (1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 102 14.69 +/- 0.92 0.001% * 0.1733% (0.38 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 17.54 +/- 2.10 0.001% * 0.1910% (0.41 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 15.49 +/- 0.41 0.001% * 0.1036% (0.22 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 38 13.25 +/- 1.27 0.003% * 0.0294% (0.06 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 102 16.79 +/- 1.31 0.001% * 0.0914% (0.20 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 99 16.98 +/- 0.42 0.001% * 0.1182% (0.26 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 17.47 +/- 0.61 0.000% * 0.1055% (0.23 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 19.93 +/- 0.64 0.000% * 0.1898% (0.41 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 17.94 +/- 2.44 0.001% * 0.0641% (0.14 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 18.15 +/- 0.93 0.000% * 0.1000% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 23.59 +/- 0.74 0.000% * 0.4576% (0.99 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 19.10 +/- 0.58 0.000% * 0.1294% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 23.95 +/- 0.78 0.000% * 0.4526% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 22.56 +/- 0.61 0.000% * 0.3121% (0.68 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 99 17.53 +/- 0.50 0.000% * 0.0486% (0.11 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 24.96 +/- 2.44 0.000% * 0.2800% (0.61 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 38 16.59 +/- 1.50 0.001% * 0.0209% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 102 21.36 +/- 0.74 0.000% * 0.0712% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 22.78 +/- 0.91 0.000% * 0.1036% (0.22 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 38 20.12 +/- 0.71 0.000% * 0.0397% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 38 22.18 +/- 0.54 0.000% * 0.0163% (0.04 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 26.15 +/- 0.49 0.000% * 0.0434% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 30.81 +/- 0.56 0.000% * 0.1048% (0.23 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1248 (1.68, 3.02, 42.50 ppm): 36 chemical-shift based assignments, quality = 0.782, support = 4.02, residual support = 167.1: * O T QD LYS+ 102 - QE LYS+ 102 2.12 +/- 0.01 32.280% * 71.2075% (1.00 4.00 158.72) = 73.790% kept O QD LYS+ 38 - QE LYS+ 38 2.09 +/- 0.02 35.183% * 12.2161% (0.18 3.74 209.19) = 13.797% kept O T QD LYS+ 99 - QE LYS+ 99 2.11 +/- 0.03 32.442% * 11.9184% (0.15 4.41 170.39) = 12.413% kept QD LYS+ 38 - QE LYS+ 99 6.57 +/- 0.70 0.045% * 0.1944% (0.55 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 102 8.11 +/- 1.23 0.020% * 0.0888% (0.25 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 102 11.23 +/- 2.09 0.006% * 0.2851% (0.80 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 99 10.10 +/- 0.72 0.003% * 0.2428% (0.68 0.02 1.23) = 0.000% T QD LYS+ 99 - QE LYS+ 102 9.29 +/- 0.98 0.007% * 0.0793% (0.22 0.02 1.23) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 11.21 +/- 1.06 0.002% * 0.1277% (0.36 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 38 11.50 +/- 1.82 0.002% * 0.0815% (0.23 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 13.25 +/- 0.91 0.001% * 0.2241% (0.63 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 8.91 +/- 0.66 0.006% * 0.0181% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 14.38 +/- 0.95 0.000% * 0.1873% (0.53 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 12.22 +/- 0.68 0.001% * 0.0605% (0.17 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 13.48 +/- 0.65 0.001% * 0.0998% (0.28 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 16.65 +/- 1.29 0.000% * 0.2303% (0.65 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 15.06 +/- 0.47 0.000% * 0.1375% (0.39 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 19.34 +/- 1.09 0.000% * 0.3287% (0.92 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 17.41 +/- 1.30 0.000% * 0.1464% (0.41 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 18.92 +/- 0.51 0.000% * 0.1571% (0.44 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 20.92 +/- 1.04 0.000% * 0.2446% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 22.21 +/- 0.69 0.000% * 0.3368% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 20.77 +/- 0.89 0.000% * 0.2016% (0.57 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 21.55 +/- 0.58 0.000% * 0.2297% (0.65 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 22.81 +/- 0.58 0.000% * 0.2016% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 22.44 +/- 0.67 0.000% * 0.1668% (0.47 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 17.34 +/- 0.54 0.000% * 0.0335% (0.09 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 22.16 +/- 0.61 0.000% * 0.1375% (0.39 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 17.23 +/- 1.09 0.000% * 0.0203% (0.06 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 19.70 +/- 1.11 0.000% * 0.0429% (0.12 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 21.90 +/- 1.25 0.000% * 0.0752% (0.21 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 21.25 +/- 0.97 0.000% * 0.0527% (0.15 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 21.41 +/- 0.95 0.000% * 0.0461% (0.13 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 28.55 +/- 0.46 0.000% * 0.0771% (0.22 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 28.65 +/- 0.66 0.000% * 0.0461% (0.13 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 30.03 +/- 0.59 0.000% * 0.0560% (0.16 0.02 0.02) = 0.000% Distance limit 2.58 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 = 0.664, support = 5.79, residual support = 137.5: * O T HB ILE 103 - HA ILE 103 2.95 +/- 0.03 22.053% * 80.1546% (1.00 5.66 137.54) = 58.162% kept O T HG12 ILE 103 - HA ILE 103 2.37 +/- 0.29 75.886% * 16.7526% (0.20 5.98 137.54) = 41.831% kept QB LYS+ 106 - HA ILE 103 5.48 +/- 0.21 0.552% * 0.2267% (0.80 0.02 0.02) = 0.004% HB3 ASP- 105 - HA ILE 103 6.52 +/- 0.14 0.185% * 0.2807% (0.99 0.02 5.88) = 0.002% HB3 LYS+ 38 - HA THR 39 4.79 +/- 0.15 1.255% * 0.0233% (0.08 0.02 15.19) = 0.001% QB LYS+ 33 - HA THR 39 8.51 +/- 0.50 0.043% * 0.0885% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 11.02 +/- 1.46 0.011% * 0.0933% (0.33 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 14.43 +/- 0.51 0.002% * 0.2679% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 13.45 +/- 0.26 0.002% * 0.0927% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 103 13.28 +/- 1.16 0.003% * 0.0706% (0.25 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 14.72 +/- 0.50 0.001% * 0.0936% (0.33 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 18.47 +/- 1.80 0.000% * 0.2825% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 18.18 +/- 0.58 0.000% * 0.2540% (0.90 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 15.06 +/- 0.37 0.001% * 0.0749% (0.26 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 18.63 +/- 0.45 0.000% * 0.2365% (0.84 0.02 0.02) = 0.000% HG LEU 123 - HA ILE 103 17.63 +/- 0.62 0.000% * 0.1164% (0.41 0.02 0.02) = 0.000% HG12 ILE 103 - HA THR 39 13.26 +/- 0.80 0.002% * 0.0185% (0.07 0.02 0.02) = 0.000% HB ILE 56 - HA ILE 103 18.49 +/- 0.55 0.000% * 0.1063% (0.38 0.02 0.02) = 0.000% HG LEU 123 - HA THR 39 18.15 +/- 1.22 0.000% * 0.0385% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 25.78 +/- 0.50 0.000% * 0.2825% (1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ILE 103 22.54 +/- 0.24 0.000% * 0.1164% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 24.40 +/- 0.37 0.000% * 0.0781% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 26.66 +/- 0.71 0.000% * 0.0839% (0.30 0.02 0.02) = 0.000% HB ILE 56 - HA THR 39 23.75 +/- 0.55 0.000% * 0.0351% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 29.25 +/- 0.76 0.000% * 0.0933% (0.33 0.02 0.02) = 0.000% HB3 PRO 52 - HA THR 39 29.03 +/- 0.42 0.000% * 0.0385% (0.14 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.944, support = 5.33, residual support = 137.5: * O T QG2 ILE 103 - HA ILE 103 2.70 +/- 0.10 76.278% * 69.8323% (1.00 5.38 137.54) = 89.844% kept T QD1 ILE 103 - HA ILE 103 3.44 +/- 0.43 21.038% * 28.6000% (0.45 4.92 137.54) = 10.149% kept QD2 LEU 40 - HA ILE 103 5.31 +/- 0.25 1.385% * 0.2505% (0.97 0.02 0.02) = 0.006% QD2 LEU 40 - HA THR 39 5.69 +/- 0.16 0.899% * 0.0827% (0.32 0.02 24.13) = 0.001% QD2 LEU 71 - HA THR 39 7.28 +/- 0.56 0.234% * 0.0485% (0.19 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 10.56 +/- 1.58 0.031% * 0.2544% (0.98 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.39 +/- 0.73 0.092% * 0.0840% (0.32 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.20 +/- 1.74 0.015% * 0.1469% (0.57 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.34 +/- 0.40 0.008% * 0.0857% (0.33 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 14.15 +/- 0.49 0.004% * 0.1067% (0.41 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 12.58 +/- 0.75 0.007% * 0.0384% (0.15 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 14.15 +/- 0.34 0.004% * 0.0722% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.97 +/- 0.60 0.001% * 0.2544% (0.98 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 15.52 +/- 0.71 0.002% * 0.0238% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.76 +/- 0.99 0.001% * 0.0840% (0.32 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 18.22 +/- 0.55 0.001% * 0.0352% (0.14 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1253 (0.96, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.574, support = 5.16, residual support = 137.5: O T QG2 ILE 103 - HA ILE 103 2.70 +/- 0.10 76.282% * 22.5364% (0.25 5.38 137.54) = 51.738% kept * T QD1 ILE 103 - HA ILE 103 3.44 +/- 0.43 21.039% * 76.2147% (0.92 4.92 137.54) = 48.258% kept QD2 LEU 40 - HA ILE 103 5.31 +/- 0.25 1.385% * 0.0518% (0.15 0.02 0.02) = 0.002% QD2 LEU 71 - HA THR 39 7.28 +/- 0.56 0.234% * 0.0927% (0.28 0.02 0.02) = 0.001% QD2 LEU 40 - HA THR 39 5.69 +/- 0.16 0.899% * 0.0171% (0.05 0.02 24.13) = 0.000% QD2 LEU 71 - HA ILE 103 12.20 +/- 1.74 0.015% * 0.2806% (0.84 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 10.56 +/- 1.58 0.031% * 0.0588% (0.18 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.39 +/- 0.73 0.092% * 0.0194% (0.06 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 14.15 +/- 0.34 0.004% * 0.3351% (1.00 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 12.58 +/- 0.75 0.007% * 0.1024% (0.30 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 15.52 +/- 0.71 0.002% * 0.1107% (0.33 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.34 +/- 0.40 0.008% * 0.0277% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.97 +/- 0.60 0.001% * 0.1146% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.76 +/- 0.99 0.001% * 0.0379% (0.11 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1254 (4.28, 1.86, 38.31 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 137.5: * O T HA ILE 103 - HB ILE 103 2.95 +/- 0.03 99.954% * 97.5596% (1.00 5.66 137.54) = 100.000% kept HA ASP- 44 - HB ILE 103 13.05 +/- 0.33 0.014% * 0.3260% (0.95 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 14.98 +/- 0.61 0.006% * 0.3378% (0.98 0.02 0.02) = 0.000% T HA THR 39 - HB ILE 103 14.72 +/- 0.50 0.007% * 0.2503% (0.73 0.02 0.02) = 0.000% HA ASP- 86 - HB ILE 103 12.72 +/- 0.72 0.017% * 0.0958% (0.28 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 18.98 +/- 0.38 0.001% * 0.3378% (0.98 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 22.15 +/- 0.80 0.001% * 0.2760% (0.80 0.02 0.02) = 0.000% HA ALA 57 - HB ILE 103 20.87 +/- 0.39 0.001% * 0.1064% (0.31 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 26.26 +/- 0.34 0.000% * 0.2090% (0.61 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 33.74 +/- 2.98 0.000% * 0.3182% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - HB ILE 103 27.64 +/- 1.82 0.000% * 0.0767% (0.22 0.02 0.02) = 0.000% HA ALA 12 - HB ILE 103 32.03 +/- 2.89 0.000% * 0.1064% (0.31 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.86, 1.86, 38.31 ppm): 1 diagonal assignment: * HB ILE 103 - HB ILE 103 (1.00) kept Peak 1256 (0.98, 1.86, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.869, support = 4.92, residual support = 137.5: * O T QG2 ILE 103 - HB ILE 103 2.11 +/- 0.01 57.687% * 69.3906% (1.00 4.98 137.54) = 76.275% kept O T QD1 ILE 103 - HB ILE 103 2.27 +/- 0.32 42.286% * 29.4445% (0.45 4.71 137.54) = 23.725% kept QD2 LEU 40 - HB ILE 103 7.73 +/- 0.25 0.025% * 0.2689% (0.97 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 12.71 +/- 1.62 0.002% * 0.2731% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 14.38 +/- 1.82 0.001% * 0.1578% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 15.03 +/- 0.47 0.000% * 0.1146% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.47 +/- 0.28 0.000% * 0.0775% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.45 +/- 0.54 0.000% * 0.2731% (0.98 0.02 0.02) = 0.000% Distance limit 2.74 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 = 0.734, support = 4.79, residual support = 137.5: * O T QD1 ILE 103 - HB ILE 103 2.27 +/- 0.32 42.286% * 77.1066% (0.92 4.71 137.54) = 71.976% kept O T QG2 ILE 103 - HB ILE 103 2.11 +/- 0.01 57.687% * 22.0062% (0.25 4.98 137.54) = 28.024% kept QD2 LEU 40 - HB ILE 103 7.73 +/- 0.25 0.025% * 0.0547% (0.15 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 14.38 +/- 1.82 0.001% * 0.2960% (0.84 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.47 +/- 0.28 0.000% * 0.3536% (1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 12.71 +/- 1.62 0.002% * 0.0621% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.45 +/- 0.54 0.000% * 0.1209% (0.34 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1258 (4.28, 0.98, 18.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.38, residual support = 137.5: * O T HA ILE 103 - QG2 ILE 103 2.70 +/- 0.10 99.901% * 97.4359% (1.00 5.38 137.54) = 100.000% kept HA ASP- 44 - QG2 ILE 103 9.61 +/- 0.26 0.050% * 0.3425% (0.95 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 12.54 +/- 0.50 0.010% * 0.3549% (0.98 0.02 0.02) = 0.000% T HA THR 39 - QG2 ILE 103 12.34 +/- 0.40 0.011% * 0.2629% (0.73 0.02 0.02) = 0.000% HA ASP- 86 - QG2 ILE 103 11.26 +/- 0.61 0.020% * 0.1007% (0.28 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 15.11 +/- 0.27 0.003% * 0.3549% (0.98 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 18.29 +/- 0.63 0.001% * 0.2900% (0.80 0.02 0.02) = 0.000% HA ALA 57 - QG2 ILE 103 15.79 +/- 0.31 0.003% * 0.1118% (0.31 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 20.44 +/- 0.27 0.001% * 0.2196% (0.61 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 28.09 +/- 2.37 0.000% * 0.3343% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - QG2 ILE 103 22.62 +/- 1.46 0.000% * 0.0806% (0.22 0.02 0.02) = 0.000% HA ALA 12 - QG2 ILE 103 26.52 +/- 2.33 0.000% * 0.1118% (0.31 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.86, 0.98, 18.17 ppm): 13 chemical-shift based assignments, quality = 0.977, support = 4.86, residual support = 134.3: * O T HB ILE 103 - QG2 ILE 103 2.11 +/- 0.01 62.743% * 92.7028% (1.00 4.98 137.54) = 97.653% kept QB LYS+ 106 - QG2 ILE 103 2.45 +/- 0.33 30.397% * 4.5762% (0.80 0.31 0.02) = 2.335% O T HG12 ILE 103 - QG2 ILE 103 3.11 +/- 0.15 6.313% * 0.0737% (0.20 0.02 137.54) = 0.008% HB3 ASP- 105 - QG2 ILE 103 4.66 +/- 0.18 0.541% * 0.3690% (0.99 0.02 5.88) = 0.003% HB3 GLN 90 - QG2 ILE 103 13.89 +/- 0.60 0.001% * 0.3339% (0.90 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 103 14.20 +/- 0.50 0.001% * 0.3521% (0.95 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 15.15 +/- 0.45 0.000% * 0.3109% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 16.76 +/- 1.51 0.000% * 0.3714% (1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 ILE 103 14.34 +/- 0.41 0.001% * 0.1530% (0.41 0.02 0.02) = 0.000% HB ILE 56 - QG2 ILE 103 14.15 +/- 0.38 0.001% * 0.1397% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 ILE 103 13.66 +/- 0.97 0.001% * 0.0928% (0.25 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 103 17.20 +/- 0.33 0.000% * 0.1530% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 20.54 +/- 0.36 0.000% * 0.3714% (1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1260 (0.98, 0.98, 18.17 ppm): 1 diagonal assignment: * QG2 ILE 103 - QG2 ILE 103 (1.00) kept Peak 1261 (0.96, 0.98, 18.17 ppm): 1 diagonal assignment: QG2 ILE 103 - QG2 ILE 103 (0.25) kept Reference assignment not found: QD1 ILE 103 - QG2 ILE 103 Peak 1262 (4.28, 0.96, 13.94 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.92, residual support = 137.5: * T HA ILE 103 - QD1 ILE 103 3.44 +/- 0.43 98.953% * 97.1999% (0.92 4.92 137.54) = 99.997% kept HA ASP- 44 - QD1 ILE 103 9.47 +/- 0.86 0.286% * 0.3741% (0.87 0.02 0.02) = 0.001% HA SER 85 - QD1 ILE 103 10.55 +/- 0.65 0.162% * 0.3876% (0.90 0.02 0.02) = 0.001% HA ASP- 86 - QD1 ILE 103 8.81 +/- 0.77 0.499% * 0.1099% (0.26 0.02 0.02) = 0.001% T HA THR 39 - QD1 ILE 103 12.58 +/- 0.75 0.045% * 0.2872% (0.67 0.02 0.02) = 0.000% HB THR 77 - QD1 ILE 103 13.85 +/- 0.61 0.029% * 0.3876% (0.90 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 16.33 +/- 0.59 0.010% * 0.3166% (0.74 0.02 0.02) = 0.000% HA ALA 57 - QD1 ILE 103 16.27 +/- 0.91 0.010% * 0.1221% (0.28 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 20.39 +/- 0.86 0.003% * 0.2398% (0.56 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 27.49 +/- 2.61 0.000% * 0.3650% (0.85 0.02 0.02) = 0.000% HA GLU- 14 - QD1 ILE 103 22.15 +/- 1.69 0.002% * 0.0880% (0.21 0.02 0.02) = 0.000% HA ALA 12 - QD1 ILE 103 25.97 +/- 2.42 0.001% * 0.1221% (0.28 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1263 (1.86, 0.96, 13.94 ppm): 13 chemical-shift based assignments, quality = 0.785, support = 4.69, residual support = 137.4: * O T HB ILE 103 - QD1 ILE 103 2.27 +/- 0.32 41.007% * 81.4781% (0.92 4.71 137.54) = 81.404% kept O T HG12 ILE 103 - QD1 ILE 103 2.15 +/- 0.01 48.157% * 15.7867% (0.18 4.62 137.54) = 18.522% kept QB LYS+ 106 - QD1 ILE 103 3.57 +/- 0.94 10.747% * 0.2768% (0.74 0.02 0.02) = 0.072% HB3 ASP- 105 - QD1 ILE 103 6.97 +/- 0.95 0.084% * 0.3426% (0.91 0.02 5.88) = 0.001% HB3 GLN 90 - QD1 ILE 103 12.46 +/- 0.65 0.001% * 0.3100% (0.83 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 103 13.10 +/- 0.70 0.001% * 0.3270% (0.87 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 13.26 +/- 0.47 0.001% * 0.2887% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 103 13.65 +/- 1.21 0.001% * 0.0862% (0.23 0.02 0.02) = 0.000% HB ILE 56 - QD1 ILE 103 14.83 +/- 0.95 0.000% * 0.1297% (0.35 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 17.91 +/- 1.63 0.000% * 0.3449% (0.92 0.02 0.02) = 0.000% HG LEU 123 - QD1 ILE 103 16.68 +/- 0.91 0.000% * 0.1421% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 103 17.45 +/- 0.95 0.000% * 0.1421% (0.38 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 20.84 +/- 0.87 0.000% * 0.3449% (0.92 0.02 0.02) = 0.000% Distance limit 2.87 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 = 219.4: * O T HB2 LEU 104 - HA LEU 104 3.01 +/- 0.01 99.936% * 99.1464% (0.87 5.98 219.42) = 100.000% kept QG2 VAL 108 - HA LEU 104 11.25 +/- 0.82 0.040% * 0.3690% (0.96 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 13.76 +/- 0.25 0.011% * 0.2165% (0.56 0.02 0.02) = 0.000% HG LEU 63 - HA LEU 104 13.58 +/- 0.48 0.012% * 0.0670% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 21.36 +/- 0.56 0.001% * 0.2012% (0.52 0.02 0.02) = 0.000% Distance limit 3.30 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 = 219.4: * O T HB3 LEU 104 - HA LEU 104 2.51 +/- 0.07 99.955% * 97.9440% (0.76 5.31 219.42) = 100.000% kept QG1 VAL 70 - HA LEU 104 9.99 +/- 0.55 0.027% * 0.4663% (0.96 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 104 12.03 +/- 0.47 0.009% * 0.4789% (0.99 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 14.28 +/- 0.62 0.003% * 0.4789% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 104 13.39 +/- 0.62 0.005% * 0.1986% (0.41 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 15.46 +/- 0.99 0.002% * 0.4333% (0.89 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.53, 4.32, 55.17 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.77, residual support = 219.4: * O T HG LEU 104 - HA LEU 104 3.30 +/- 0.33 98.912% * 98.3753% (1.00 5.77 219.42) = 99.998% kept HB3 LYS+ 121 - HA LEU 104 8.39 +/- 0.54 0.420% * 0.3411% (1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - HA LEU 104 8.40 +/- 0.95 0.643% * 0.1053% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 111 - HA LEU 104 16.37 +/- 0.32 0.007% * 0.3343% (0.98 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 16.84 +/- 0.85 0.007% * 0.2343% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 33 - HA LEU 104 17.81 +/- 1.14 0.005% * 0.1280% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 21.34 +/- 0.63 0.002% * 0.3292% (0.96 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 104 18.75 +/- 0.43 0.003% * 0.0675% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 104 21.01 +/- 0.59 0.002% * 0.0851% (0.25 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 1 structures by 0.03 A, kept. Peak 1270 (0.60, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 219.4: * T QD1 LEU 104 - HA LEU 104 3.59 +/- 0.06 99.728% * 98.6497% (0.96 5.31 219.42) = 100.000% kept T QD1 LEU 63 - HA LEU 104 10.50 +/- 0.35 0.164% * 0.1584% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 104 13.57 +/- 0.35 0.035% * 0.2945% (0.76 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 104 13.85 +/- 0.59 0.031% * 0.1584% (0.41 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 16.50 +/- 0.66 0.011% * 0.3343% (0.87 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 104 14.18 +/- 0.27 0.026% * 0.0961% (0.25 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 18.78 +/- 0.75 0.005% * 0.3086% (0.80 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.08 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.96, residual support = 219.4: * T QD2 LEU 104 - HA LEU 104 2.01 +/- 0.35 99.693% * 98.9810% (1.00 5.96 219.42) = 100.000% kept T QD1 LEU 98 - HA LEU 104 6.35 +/- 0.35 0.261% * 0.1026% (0.31 0.02 6.20) = 0.000% T QG1 VAL 41 - HA LEU 104 8.35 +/- 0.36 0.035% * 0.0658% (0.20 0.02 0.02) = 0.000% QG1 VAL 43 - HA LEU 104 10.14 +/- 0.44 0.009% * 0.1134% (0.34 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 16.53 +/- 0.57 0.001% * 0.1882% (0.56 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 18.43 +/- 0.43 0.000% * 0.3208% (0.96 0.02 0.02) = 0.000% QG2 THR 46 - HA LEU 104 18.78 +/- 0.52 0.000% * 0.2283% (0.69 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.02 A, kept. Peak 1272 (4.32, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 219.4: * O T HA LEU 104 - HB2 LEU 104 3.01 +/- 0.01 99.987% * 99.1536% (0.87 5.98 219.42) = 100.000% kept HA TRP 87 - HB2 LEU 104 14.04 +/- 0.57 0.010% * 0.1490% (0.39 0.02 0.02) = 0.000% HA ASP- 86 - HB2 LEU 104 18.34 +/- 0.61 0.002% * 0.2283% (0.60 0.02 0.02) = 0.000% HA GLU- 14 - HB2 LEU 104 24.01 +/- 1.60 0.000% * 0.2540% (0.66 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 28.25 +/- 2.74 0.000% * 0.2150% (0.56 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.04, 1.04, 43.48 ppm): 1 diagonal assignment: * HB2 LEU 104 - HB2 LEU 104 (0.75) kept Peak 1274 (0.86, 1.04, 43.48 ppm): 6 chemical-shift based assignments, quality = 0.663, support = 5.37, residual support = 219.4: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.977% * 97.9688% (0.66 5.37 219.42) = 100.000% kept QG1 VAL 70 - HB2 LEU 104 7.56 +/- 0.51 0.017% * 0.4607% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 104 10.46 +/- 0.62 0.002% * 0.4731% (0.86 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 12.22 +/- 0.64 0.001% * 0.4731% (0.86 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 104 10.78 +/- 0.61 0.002% * 0.1962% (0.36 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 13.26 +/- 1.04 0.001% * 0.4281% (0.78 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1275 (1.53, 1.04, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 5.94, residual support = 219.4: * O T HG LEU 104 - HB2 LEU 104 2.38 +/- 0.22 99.645% * 98.4202% (0.87 5.94 219.42) = 99.999% kept HB3 LYS+ 121 - HB2 LEU 104 7.31 +/- 0.67 0.202% * 0.3316% (0.87 0.02 0.02) = 0.001% HD2 LYS+ 121 - HB2 LEU 104 8.04 +/- 1.23 0.147% * 0.1024% (0.27 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 14.61 +/- 0.75 0.002% * 0.2278% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LEU 104 16.11 +/- 0.24 0.001% * 0.3251% (0.85 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB2 LEU 104 15.59 +/- 1.27 0.001% * 0.1245% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 19.07 +/- 0.73 0.000% * 0.3201% (0.84 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 104 17.08 +/- 0.48 0.001% * 0.0656% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 104 18.22 +/- 0.58 0.001% * 0.0827% (0.22 0.02 0.02) = 0.000% Distance limit 3.88 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 = 5.37, residual support = 219.4: * O T QD1 LEU 104 - HB2 LEU 104 2.61 +/- 0.12 99.885% * 98.6661% (0.84 5.37 219.42) = 100.000% kept T QD1 LEU 63 - HB2 LEU 104 8.54 +/- 0.31 0.086% * 0.1565% (0.36 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 104 12.40 +/- 0.37 0.009% * 0.2909% (0.66 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 104 12.07 +/- 0.58 0.011% * 0.1565% (0.36 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 15.82 +/- 0.71 0.002% * 0.3302% (0.75 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LEU 104 13.49 +/- 0.34 0.006% * 0.0949% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 17.63 +/- 0.80 0.001% * 0.3048% (0.69 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1277 (0.73, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 6.15, residual support = 219.4: * O T QD2 LEU 104 - HB2 LEU 104 3.07 +/- 0.26 96.456% * 99.0131% (0.87 6.15 219.42) = 99.997% kept QD1 LEU 98 - HB2 LEU 104 5.91 +/- 0.43 2.286% * 0.0994% (0.27 0.02 6.20) = 0.002% T QG1 VAL 41 - HB2 LEU 104 6.74 +/- 0.41 0.999% * 0.0637% (0.17 0.02 0.02) = 0.001% QG1 VAL 43 - HB2 LEU 104 8.57 +/- 0.41 0.240% * 0.1098% (0.30 0.02 0.02) = 0.000% T QG2 VAL 18 - HB2 LEU 104 14.26 +/- 0.62 0.011% * 0.1823% (0.49 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 LEU 104 16.32 +/- 0.47 0.005% * 0.3107% (0.84 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 17.24 +/- 0.63 0.003% * 0.2211% (0.60 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1278 (4.32, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 219.4: * O T HA LEU 104 - HB3 LEU 104 2.51 +/- 0.07 99.997% * 99.0471% (0.76 5.31 219.42) = 100.000% kept HA TRP 87 - HB3 LEU 104 15.30 +/- 0.56 0.002% * 0.1678% (0.34 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 19.58 +/- 0.60 0.000% * 0.2571% (0.52 0.02 0.02) = 0.000% HA GLU- 14 - HB3 LEU 104 25.26 +/- 1.64 0.000% * 0.2860% (0.58 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 29.37 +/- 2.83 0.000% * 0.2421% (0.49 0.02 0.02) = 0.000% Distance limit 3.37 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 = 5.37, residual support = 219.4: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.997% * 99.0508% (0.66 5.37 219.42) = 100.000% kept QG2 VAL 108 - HB3 LEU 104 12.06 +/- 0.73 0.001% * 0.4103% (0.74 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LEU 104 12.48 +/- 0.38 0.001% * 0.2407% (0.43 0.02 0.02) = 0.000% HG LEU 63 - HB3 LEU 104 11.87 +/- 0.55 0.001% * 0.0745% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 20.66 +/- 0.59 0.000% * 0.2237% (0.40 0.02 0.02) = 0.000% Distance limit 2.57 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 = 5.25, residual support = 219.4: * O T HG LEU 104 - HB3 LEU 104 2.91 +/- 0.17 98.170% * 98.2172% (0.76 5.25 219.42) = 99.996% kept HB3 LYS+ 121 - HB3 LEU 104 6.82 +/- 0.71 0.753% * 0.3743% (0.76 0.02 0.02) = 0.003% HD2 LYS+ 121 - HB3 LEU 104 7.28 +/- 1.24 1.061% * 0.1155% (0.24 0.02 0.02) = 0.001% QD LYS+ 66 - HB3 LEU 104 14.80 +/- 0.87 0.007% * 0.2571% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 LEU 104 16.45 +/- 0.32 0.003% * 0.3669% (0.75 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB3 LEU 104 16.97 +/- 1.28 0.003% * 0.1405% (0.29 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 20.52 +/- 0.81 0.001% * 0.3612% (0.74 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LEU 104 19.08 +/- 0.71 0.001% * 0.0933% (0.19 0.02 0.02) = 0.000% QG2 THR 26 - HB3 LEU 104 18.49 +/- 0.47 0.002% * 0.0741% (0.15 0.02 0.02) = 0.000% Distance limit 4.07 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 = 219.4: * O T QD1 LEU 104 - HB3 LEU 104 2.20 +/- 0.23 99.971% * 98.5685% (0.74 5.00 219.42) = 100.000% kept T QD1 LEU 63 - HB3 LEU 104 9.34 +/- 0.44 0.021% * 0.1680% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 104 12.60 +/- 0.51 0.003% * 0.3122% (0.58 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 104 13.49 +/- 0.57 0.002% * 0.1680% (0.31 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 17.15 +/- 0.68 0.001% * 0.3544% (0.66 0.02 0.02) = 0.000% QG2 ILE 89 - HB3 LEU 104 14.59 +/- 0.34 0.002% * 0.1019% (0.19 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 19.03 +/- 0.79 0.000% * 0.3271% (0.61 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1283 (0.73, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 5.47, residual support = 219.4: * O T QD2 LEU 104 - HB3 LEU 104 2.75 +/- 0.16 99.387% * 98.8911% (0.76 5.47 219.42) = 99.999% kept QD1 LEU 98 - HB3 LEU 104 7.14 +/- 0.39 0.382% * 0.1116% (0.24 0.02 6.20) = 0.000% T QG1 VAL 41 - HB3 LEU 104 8.00 +/- 0.39 0.180% * 0.0716% (0.15 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 LEU 104 9.99 +/- 0.40 0.045% * 0.1234% (0.26 0.02 0.02) = 0.000% T QG2 VAL 18 - HB3 LEU 104 15.39 +/- 0.72 0.004% * 0.2048% (0.43 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 17.63 +/- 0.52 0.002% * 0.3491% (0.74 0.02 0.02) = 0.000% QG2 THR 46 - HB3 LEU 104 18.45 +/- 0.67 0.001% * 0.2485% (0.52 0.02 0.02) = 0.000% Distance limit 3.39 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 = 5.77, residual support = 219.4: * O T HA LEU 104 - HG LEU 104 3.30 +/- 0.33 99.978% * 99.1229% (1.00 5.77 219.42) = 100.000% kept HA TRP 87 - HG LEU 104 14.49 +/- 0.48 0.016% * 0.1544% (0.45 0.02 0.02) = 0.000% HA ASP- 86 - HG LEU 104 18.52 +/- 0.54 0.004% * 0.2366% (0.69 0.02 0.02) = 0.000% HA GLU- 14 - HG LEU 104 24.23 +/- 1.88 0.001% * 0.2632% (0.76 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 28.08 +/- 3.12 0.001% * 0.2228% (0.65 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1285 (1.04, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.94, residual support = 219.4: * O T HB2 LEU 104 - HG LEU 104 2.38 +/- 0.22 99.988% * 99.1402% (0.87 5.94 219.42) = 100.000% kept QG2 VAL 108 - HG LEU 104 12.91 +/- 0.81 0.005% * 0.3717% (0.97 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 104 14.10 +/- 0.39 0.003% * 0.2180% (0.57 0.02 0.02) = 0.000% HG LEU 63 - HG LEU 104 13.00 +/- 0.67 0.004% * 0.0674% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 22.60 +/- 0.56 0.000% * 0.2026% (0.53 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1286 (0.86, 1.53, 26.82 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 5.25, residual support = 219.4: * O T HB3 LEU 104 - HG LEU 104 2.91 +/- 0.17 99.640% * 97.9222% (0.76 5.25 219.42) = 99.998% kept QG1 VAL 70 - HG LEU 104 8.00 +/- 0.76 0.284% * 0.4712% (0.97 0.02 0.02) = 0.001% QD1 LEU 71 - HG LEU 104 11.95 +/- 0.92 0.026% * 0.4840% (0.99 0.02 0.02) = 0.000% QD1 LEU 123 - HG LEU 104 11.95 +/- 0.68 0.023% * 0.4840% (0.99 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 14.12 +/- 1.23 0.009% * 0.4379% (0.90 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 104 12.54 +/- 0.77 0.018% * 0.2007% (0.41 0.02 0.02) = 0.000% Distance limit 3.59 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 = 5.25, residual support = 219.4: * O T QD1 LEU 104 - HG LEU 104 2.12 +/- 0.01 99.986% * 98.6353% (0.97 5.25 219.42) = 100.000% kept T QD1 LEU 63 - HG LEU 104 10.19 +/- 0.38 0.008% * 0.1601% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 104 12.16 +/- 0.69 0.003% * 0.1601% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 14.31 +/- 0.39 0.001% * 0.2976% (0.76 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 104 15.84 +/- 0.71 0.001% * 0.3378% (0.87 0.02 0.02) = 0.000% QG2 ILE 89 - HG LEU 104 14.58 +/- 0.41 0.001% * 0.0971% (0.25 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 17.93 +/- 0.84 0.000% * 0.3119% (0.80 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1289 (0.73, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 219.4: * O T QD2 LEU 104 - HG LEU 104 2.13 +/- 0.00 99.484% * 98.9637% (1.00 5.86 219.42) = 100.000% kept QD1 LEU 98 - HG LEU 104 5.86 +/- 0.50 0.268% * 0.1043% (0.31 0.02 6.20) = 0.000% T QG1 VAL 41 - HG LEU 104 6.08 +/- 0.71 0.228% * 0.0669% (0.20 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 104 9.07 +/- 0.79 0.019% * 0.1153% (0.34 0.02 0.02) = 0.000% QD1 ILE 19 - HG LEU 104 16.42 +/- 0.65 0.000% * 0.3262% (0.97 0.02 0.02) = 0.000% T QG2 VAL 18 - HG LEU 104 15.25 +/- 0.67 0.001% * 0.1914% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 18.41 +/- 0.77 0.000% * 0.2322% (0.69 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1290 (4.32, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 219.4: * T HA LEU 104 - QD1 LEU 104 3.59 +/- 0.06 99.392% * 98.5655% (0.96 5.31 219.42) = 100.000% kept T HA LEU 104 - QD1 LEU 63 10.50 +/- 0.35 0.163% * 0.0684% (0.18 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 13.77 +/- 0.82 0.035% * 0.1670% (0.43 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 73 12.11 +/- 1.27 0.095% * 0.0524% (0.14 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 73 10.99 +/- 0.46 0.125% * 0.0308% (0.08 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 104 17.18 +/- 0.80 0.009% * 0.2558% (0.66 0.02 0.02) = 0.000% T HA LEU 104 - QD1 LEU 73 13.85 +/- 0.59 0.031% * 0.0684% (0.18 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 73 13.03 +/- 0.36 0.044% * 0.0471% (0.12 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 63 12.96 +/- 0.31 0.046% * 0.0308% (0.08 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 73 16.09 +/- 2.02 0.028% * 0.0444% (0.11 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 20.10 +/- 1.71 0.004% * 0.2846% (0.74 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 63 16.48 +/- 1.13 0.012% * 0.0524% (0.14 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 23.22 +/- 2.53 0.002% * 0.2409% (0.62 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 63 16.59 +/- 0.32 0.010% * 0.0471% (0.12 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 63 21.27 +/- 1.61 0.003% * 0.0444% (0.11 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.04, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.742, support = 5.41, residual support = 222.2: * O T HB2 LEU 104 - QD1 LEU 104 2.61 +/- 0.12 22.401% * 94.9152% (0.84 5.37 219.42) = 88.168% kept O T HG LEU 63 - QD1 LEU 63 2.12 +/- 0.02 76.629% * 3.7231% (0.03 5.67 243.06) = 11.830% kept T QD1 ILE 119 - QD1 LEU 63 4.58 +/- 0.49 0.913% * 0.0425% (0.10 0.02 0.02) = 0.002% T HB2 LEU 104 - QD1 LEU 63 8.54 +/- 0.31 0.018% * 0.0651% (0.15 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 11.67 +/- 0.77 0.003% * 0.3932% (0.93 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 63 9.00 +/- 0.35 0.013% * 0.0724% (0.17 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 104 11.43 +/- 0.40 0.003% * 0.2307% (0.55 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.62 +/- 0.50 0.005% * 0.0714% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.43 +/- 0.65 0.006% * 0.0395% (0.09 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 73 12.07 +/- 0.58 0.002% * 0.0651% (0.15 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 73 12.93 +/- 1.10 0.002% * 0.0724% (0.17 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 73 13.74 +/- 0.42 0.001% * 0.0425% (0.10 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 11.87 +/- 1.01 0.003% * 0.0131% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 18.96 +/- 0.51 0.000% * 0.2144% (0.51 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 20.01 +/- 0.75 0.000% * 0.0395% (0.09 0.02 0.02) = 0.000% Distance limit 2.66 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 = 0.705, support = 5.05, residual support = 220.5: * O T HB3 LEU 104 - QD1 LEU 104 2.20 +/- 0.23 67.051% * 86.9948% (0.74 5.00 219.42) = 95.172% kept O T HB3 LEU 63 - QD1 LEU 63 2.54 +/- 0.12 28.802% * 10.2602% (0.07 5.95 243.06) = 4.822% kept QD1 LEU 71 - QD1 LEU 73 3.96 +/- 0.61 3.051% * 0.0831% (0.18 0.02 0.02) = 0.004% QG1 VAL 70 - QD1 LEU 104 6.06 +/- 0.61 0.184% * 0.4394% (0.93 0.02 0.02) = 0.001% QG1 VAL 18 - QD1 LEU 73 5.25 +/- 0.52 0.440% * 0.0752% (0.16 0.02 0.02) = 0.001% QG1 VAL 18 - QD1 LEU 63 6.32 +/- 0.74 0.155% * 0.0752% (0.16 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 6.39 +/- 0.52 0.125% * 0.0809% (0.17 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 6.47 +/- 0.51 0.112% * 0.0831% (0.18 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 9.07 +/- 0.60 0.014% * 0.4513% (0.96 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 10.26 +/- 0.61 0.007% * 0.4513% (0.96 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 10.26 +/- 0.69 0.008% * 0.1872% (0.40 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.67 +/- 0.28 0.018% * 0.0809% (0.17 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.13 +/- 1.00 0.003% * 0.4084% (0.87 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 63 9.34 +/- 0.44 0.012% * 0.0641% (0.14 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 10.06 +/- 0.75 0.009% * 0.0831% (0.18 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.89 +/- 1.07 0.006% * 0.0345% (0.07 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 73 13.49 +/- 0.57 0.001% * 0.0641% (0.14 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 14.36 +/- 0.68 0.001% * 0.0831% (0.18 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1293 (1.53, 0.60, 26.08 ppm): 27 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 219.4: * O T HG LEU 104 - QD1 LEU 104 2.12 +/- 0.01 96.923% * 97.4429% (0.97 5.25 219.42) = 99.999% kept QG2 THR 26 - QD1 LEU 73 4.01 +/- 0.36 2.439% * 0.0135% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 104 7.17 +/- 0.67 0.078% * 0.3713% (0.97 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 104 7.75 +/- 1.26 0.090% * 0.1146% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 63 6.88 +/- 0.43 0.090% * 0.0684% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 73 6.14 +/- 0.56 0.200% * 0.0257% (0.07 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 63 7.84 +/- 0.50 0.046% * 0.0470% (0.12 0.02 5.53) = 0.000% HD3 LYS+ 74 - QD1 LEU 63 9.00 +/- 0.63 0.019% * 0.0660% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 73 9.27 +/- 0.25 0.014% * 0.0660% (0.17 0.02 45.43) = 0.000% HB3 LYS+ 111 - QD1 LEU 63 9.71 +/- 0.41 0.011% * 0.0670% (0.17 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 104 12.46 +/- 0.70 0.003% * 0.2551% (0.66 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 63 8.34 +/- 0.55 0.029% * 0.0211% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 63 8.03 +/- 0.39 0.035% * 0.0171% (0.04 0.02 1.32) = 0.000% T HG LEU 104 - QD1 LEU 63 10.19 +/- 0.38 0.008% * 0.0684% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 104 12.80 +/- 1.05 0.002% * 0.1394% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 104 15.73 +/- 0.38 0.001% * 0.3640% (0.95 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 73 12.16 +/- 0.69 0.003% * 0.0684% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 17.66 +/- 0.76 0.000% * 0.3584% (0.93 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 104 15.08 +/- 0.61 0.001% * 0.0735% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 104 16.05 +/- 0.64 0.001% * 0.0926% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 73 15.58 +/- 0.78 0.001% * 0.0684% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 73 14.80 +/- 0.39 0.001% * 0.0470% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 63 13.97 +/- 1.04 0.001% * 0.0257% (0.07 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 63 12.53 +/- 0.46 0.002% * 0.0135% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 73 13.42 +/- 1.03 0.002% * 0.0171% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 73 17.83 +/- 0.60 0.000% * 0.0670% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 73 16.81 +/- 0.66 0.000% * 0.0211% (0.05 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1294 (0.60, 0.60, 26.08 ppm): 3 diagonal assignments: * QD1 LEU 104 - QD1 LEU 104 (0.93) kept QD1 LEU 73 - QD1 LEU 73 (0.07) kept QD1 LEU 63 - QD1 LEU 63 (0.07) kept Peak 1295 (0.73, 0.60, 26.08 ppm): 21 chemical-shift based assignments, quality = 0.965, support = 5.49, residual support = 219.4: * O T QD2 LEU 104 - QD1 LEU 104 2.11 +/- 0.02 91.048% * 98.3661% (0.97 5.49 219.42) = 99.997% kept QG1 VAL 43 - QD1 LEU 73 3.59 +/- 0.60 6.209% * 0.0225% (0.06 0.02 4.27) = 0.002% QD1 ILE 19 - QD1 LEU 73 4.36 +/- 0.37 1.347% * 0.0636% (0.17 0.02 5.32) = 0.001% QD1 LEU 98 - QD1 LEU 104 6.29 +/- 0.67 0.232% * 0.1105% (0.30 0.02 6.20) = 0.000% T QG1 VAL 41 - QD1 LEU 104 5.80 +/- 0.50 0.253% * 0.0709% (0.19 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 63 6.38 +/- 0.67 0.164% * 0.0373% (0.10 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 73 5.45 +/- 0.46 0.356% * 0.0131% (0.04 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.52 +/- 0.64 0.025% * 0.1221% (0.33 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 73 7.00 +/- 0.39 0.075% * 0.0373% (0.10 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 6.58 +/- 0.24 0.101% * 0.0225% (0.06 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 73 7.28 +/- 0.94 0.081% * 0.0204% (0.05 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 63 9.05 +/- 0.58 0.017% * 0.0453% (0.12 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 63 9.56 +/- 0.47 0.011% * 0.0659% (0.18 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 73 9.04 +/- 0.43 0.015% * 0.0453% (0.12 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 63 8.33 +/- 1.10 0.034% * 0.0204% (0.05 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 104 12.90 +/- 0.61 0.002% * 0.2027% (0.55 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 104 14.11 +/- 0.65 0.001% * 0.3455% (0.93 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 73 11.26 +/- 0.88 0.005% * 0.0659% (0.18 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.70 +/- 0.42 0.019% * 0.0131% (0.04 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 63 11.32 +/- 0.48 0.004% * 0.0636% (0.17 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 16.09 +/- 0.65 0.000% * 0.2459% (0.66 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.32, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.998, support = 5.96, residual support = 219.4: * T HA LEU 104 - QD2 LEU 104 2.01 +/- 0.35 99.931% * 98.9078% (1.00 5.96 219.42) = 100.000% kept HA TRP 87 - QD2 LEU 104 12.37 +/- 0.54 0.004% * 0.1492% (0.45 0.02 0.02) = 0.000% T HA LEU 104 - QG1 VAL 41 8.35 +/- 0.36 0.036% * 0.0178% (0.05 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 10.07 +/- 0.66 0.013% * 0.0391% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - QD2 LEU 104 15.64 +/- 0.59 0.001% * 0.2286% (0.69 0.02 0.02) = 0.000% HA TRP 87 - QG1 VAL 41 11.04 +/- 0.28 0.007% * 0.0080% (0.02 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 21.72 +/- 1.78 0.000% * 0.2544% (0.76 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 16.53 +/- 0.57 0.001% * 0.0510% (0.15 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 15.51 +/- 0.92 0.001% * 0.0331% (0.10 0.02 0.02) = 0.000% HA GLU- 14 - QG1 VAL 41 15.42 +/- 1.62 0.002% * 0.0137% (0.04 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 15.74 +/- 0.57 0.001% * 0.0229% (0.07 0.02 0.02) = 0.000% HA ASP- 86 - QG1 VAL 41 13.84 +/- 0.36 0.002% * 0.0123% (0.04 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 24.82 +/- 2.73 0.000% * 0.2153% (0.65 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 18.46 +/- 0.61 0.000% * 0.0351% (0.11 0.02 0.02) = 0.000% HA ALA 12 - QG1 VAL 41 18.57 +/- 2.46 0.001% * 0.0116% (0.03 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.01 A, kept. Peak 1297 (1.04, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 6.15, residual support = 219.4: * O T HB2 LEU 104 - QD2 LEU 104 3.07 +/- 0.26 97.755% * 98.9338% (0.87 6.15 219.42) = 99.999% kept QG2 VAL 108 - QD2 LEU 104 10.83 +/- 0.73 0.057% * 0.3579% (0.97 0.02 0.02) = 0.000% T HB2 LEU 104 - QG1 VAL 41 6.74 +/- 0.41 1.016% * 0.0173% (0.05 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 18 7.88 +/- 1.18 0.869% * 0.0100% (0.03 0.02 0.02) = 0.000% QD1 ILE 119 - QD2 LEU 104 12.52 +/- 0.37 0.022% * 0.2099% (0.57 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 9.57 +/- 0.70 0.126% * 0.0323% (0.09 0.02 0.02) = 0.000% HG LEU 63 - QD2 LEU 104 12.15 +/- 0.56 0.027% * 0.0649% (0.18 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 13.67 +/- 0.71 0.013% * 0.0550% (0.15 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 14.26 +/- 0.62 0.011% * 0.0494% (0.13 0.02 0.02) = 0.000% QG2 VAL 108 - QG1 VAL 41 12.27 +/- 0.91 0.027% * 0.0192% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 19.51 +/- 0.45 0.002% * 0.1951% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 15.33 +/- 0.63 0.007% * 0.0300% (0.08 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 41 13.16 +/- 0.41 0.017% * 0.0113% (0.03 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 41 11.22 +/- 0.87 0.051% * 0.0035% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 41 20.48 +/- 0.54 0.001% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.465, support = 4.77, residual support = 152.2: * O T HB3 LEU 104 - QD2 LEU 104 2.75 +/- 0.16 12.530% * 86.4605% (0.76 5.47 219.42) = 52.264% kept O T QG1 VAL 18 - QG2 VAL 18 1.98 +/- 0.07 86.756% * 11.4050% (0.14 4.00 78.71) = 47.734% kept QG1 VAL 70 - QD2 LEU 104 7.90 +/- 0.67 0.027% * 0.3993% (0.97 0.02 0.02) = 0.001% QD1 LEU 71 - QG1 VAL 41 5.09 +/- 0.55 0.395% * 0.0220% (0.05 0.02 0.75) = 0.000% QG1 VAL 70 - QG1 VAL 41 5.97 +/- 0.27 0.122% * 0.0214% (0.05 0.02 2.28) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.84 +/- 0.64 0.029% * 0.0630% (0.15 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 7.11 +/- 0.93 0.064% * 0.0261% (0.06 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 10.64 +/- 0.53 0.004% * 0.4101% (0.99 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.27 +/- 0.78 0.022% * 0.0614% (0.15 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 11.14 +/- 0.70 0.003% * 0.4101% (0.99 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.05 +/- 0.88 0.001% * 0.3711% (0.90 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.81 +/- 0.68 0.002% * 0.1701% (0.41 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 8.00 +/- 0.39 0.021% * 0.0170% (0.04 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 8.70 +/- 0.81 0.014% * 0.0199% (0.05 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 11.19 +/- 0.79 0.003% * 0.0630% (0.15 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.35 +/- 0.84 0.005% * 0.0091% (0.02 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 12.17 +/- 0.78 0.002% * 0.0220% (0.05 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 15.39 +/- 0.72 0.000% * 0.0486% (0.12 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1299 (1.53, 0.73, 22.45 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 219.4: * O T HG LEU 104 - QD2 LEU 104 2.13 +/- 0.00 96.870% * 98.0053% (1.00 5.86 219.42) = 99.999% kept HD3 LYS+ 74 - QG2 VAL 18 4.70 +/- 0.71 1.372% * 0.0496% (0.15 0.02 0.99) = 0.001% HG2 LYS+ 65 - QG2 VAL 18 5.82 +/- 1.46 1.240% * 0.0128% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD2 LEU 104 8.27 +/- 0.58 0.031% * 0.3348% (1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG1 VAL 41 6.08 +/- 0.71 0.222% * 0.0180% (0.05 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 8.44 +/- 1.02 0.037% * 0.1033% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG1 VAL 41 6.46 +/- 0.83 0.160% * 0.0067% (0.02 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 9.80 +/- 0.81 0.012% * 0.0353% (0.11 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 14.37 +/- 0.76 0.001% * 0.2299% (0.69 0.02 0.02) = 0.000% QG2 THR 26 - QG2 VAL 18 8.70 +/- 0.53 0.022% * 0.0102% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 15.54 +/- 0.26 0.001% * 0.3281% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD2 LEU 104 13.69 +/- 1.03 0.002% * 0.1256% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 18.42 +/- 0.73 0.000% * 0.3231% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG2 VAL 18 11.61 +/- 0.58 0.004% * 0.0193% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG1 VAL 41 11.91 +/- 0.77 0.003% * 0.0180% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 14.39 +/- 0.86 0.001% * 0.0514% (0.15 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.33 +/- 0.70 0.001% * 0.0662% (0.20 0.02 0.02) = 0.000% QG2 THR 26 - QG1 VAL 41 9.40 +/- 0.32 0.013% * 0.0036% (0.01 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 15.25 +/- 0.67 0.001% * 0.0514% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 15.90 +/- 0.50 0.001% * 0.0504% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.90 +/- 0.51 0.000% * 0.0835% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG1 VAL 41 14.02 +/- 0.46 0.001% * 0.0174% (0.05 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 13.87 +/- 0.43 0.001% * 0.0124% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG1 VAL 41 12.94 +/- 0.91 0.002% * 0.0055% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 15.93 +/- 0.76 0.001% * 0.0159% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG1 VAL 41 17.40 +/- 0.40 0.000% * 0.0176% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 14.95 +/- 0.55 0.001% * 0.0045% (0.01 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1300 (0.60, 0.73, 22.45 ppm): 21 chemical-shift based assignments, quality = 0.965, support = 5.49, residual support = 219.4: * O T QD1 LEU 104 - QD2 LEU 104 2.11 +/- 0.02 98.971% * 98.3563% (0.97 5.49 219.42) = 100.000% kept T QD1 LEU 104 - QG1 VAL 41 5.80 +/- 0.50 0.285% * 0.0192% (0.05 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 18 6.38 +/- 0.67 0.175% * 0.0234% (0.06 0.02 0.02) = 0.000% T QD1 LEU 73 - QG1 VAL 41 5.45 +/- 0.46 0.394% * 0.0082% (0.02 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.00 +/- 0.39 0.082% * 0.0234% (0.06 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.56 +/- 0.47 0.012% * 0.1525% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.26 +/- 0.88 0.005% * 0.1525% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 12.58 +/- 0.36 0.002% * 0.2835% (0.76 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 104 13.82 +/- 0.73 0.001% * 0.3218% (0.87 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 10.47 +/- 0.78 0.007% * 0.0456% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 10.44 +/- 0.59 0.007% * 0.0436% (0.12 0.02 0.02) = 0.000% QG2 ILE 89 - QD2 LEU 104 12.77 +/- 0.36 0.002% * 0.0925% (0.25 0.02 0.02) = 0.000% QG1 VAL 83 - QG1 VAL 41 9.79 +/- 0.51 0.010% * 0.0173% (0.05 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 15.81 +/- 0.77 0.001% * 0.2971% (0.80 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.70 +/- 0.42 0.021% * 0.0082% (0.02 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 12.32 +/- 0.60 0.003% * 0.0494% (0.13 0.02 0.02) = 0.000% QG2 ILE 89 - QG2 VAL 18 10.27 +/- 0.56 0.008% * 0.0142% (0.04 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 12.90 +/- 0.61 0.002% * 0.0550% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 41 11.15 +/- 0.57 0.005% * 0.0160% (0.04 0.02 0.02) = 0.000% QG2 ILE 89 - QG1 VAL 41 11.11 +/- 0.40 0.005% * 0.0050% (0.01 0.02 0.02) = 0.000% QD2 LEU 115 - QG1 VAL 41 13.59 +/- 0.46 0.001% * 0.0152% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 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 = 39.8: * O T HB2 ASP- 105 - HA ASP- 105 2.41 +/- 0.12 99.947% * 97.1879% (0.95 3.11 39.77) = 100.000% kept HB2 MET 96 - HA ASP- 105 9.14 +/- 0.20 0.035% * 0.4013% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 105 13.46 +/- 0.36 0.003% * 0.6485% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 105 11.35 +/- 0.47 0.010% * 0.1159% (0.18 0.02 0.02) = 0.000% HB VAL 70 - HA ASP- 105 13.27 +/- 0.58 0.004% * 0.1473% (0.22 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 19.03 +/- 0.76 0.000% * 0.4013% (0.61 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 22.04 +/- 0.42 0.000% * 0.6601% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 23.27 +/- 0.40 0.000% * 0.3220% (0.49 0.02 0.02) = 0.000% QG GLN 17 - HA ASP- 105 20.37 +/- 0.48 0.000% * 0.1159% (0.18 0.02 0.02) = 0.000% Distance limit 4.75 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.80, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.11, residual support = 39.8: * O T HA ASP- 105 - HB2 ASP- 105 2.41 +/- 0.12 100.000% * 98.6090% (0.95 3.11 39.77) = 100.000% kept HA LEU 80 - HB2 ASP- 105 22.14 +/- 0.75 0.000% * 0.4853% (0.72 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 25.21 +/- 0.36 0.000% * 0.5695% (0.85 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 105 24.19 +/- 0.45 0.000% * 0.2383% (0.36 0.02 0.02) = 0.000% HA ASP- 78 - HB2 ASP- 105 23.40 +/- 0.36 0.000% * 0.0980% (0.15 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1305 (2.23, 2.23, 47.73 ppm): 1 diagonal assignment: * HB2 ASP- 105 - HB2 ASP- 105 (0.89) kept Peak 1306 (5.63, 5.63, 56.31 ppm): 1 diagonal assignment: * HA LYS+ 106 - HA LYS+ 106 (1.00) kept Peak 1307 (1.87, 5.63, 56.31 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 130.5: * O T QB LYS+ 106 - HA LYS+ 106 2.24 +/- 0.15 97.143% * 97.3634% (1.00 6.21 130.53) = 99.992% kept HB3 ASP- 105 - HA LYS+ 106 4.13 +/- 0.26 2.740% * 0.2721% (0.87 0.02 20.76) = 0.008% HB ILE 103 - HA LYS+ 106 7.07 +/- 0.37 0.105% * 0.2512% (0.80 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 12.18 +/- 0.56 0.004% * 0.2397% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 106 14.75 +/- 0.69 0.001% * 0.3074% (0.98 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 106 12.89 +/- 0.73 0.003% * 0.0872% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 17.01 +/- 0.40 0.001% * 0.3130% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 17.62 +/- 0.40 0.000% * 0.2967% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 106 16.41 +/- 0.43 0.001% * 0.1289% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 18.76 +/- 1.49 0.000% * 0.2397% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 18.65 +/- 0.79 0.000% * 0.1902% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 19.93 +/- 0.41 0.000% * 0.2620% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 106 15.97 +/- 0.41 0.001% * 0.0484% (0.15 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1309 (1.56, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.08, residual support = 130.5: * O T HG2 LYS+ 106 - HA LYS+ 106 3.61 +/- 0.52 99.568% * 99.1853% (1.00 5.08 130.53) = 100.000% kept HB3 LYS+ 111 - HA LYS+ 106 9.40 +/- 0.28 0.390% * 0.0603% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - HA LYS+ 106 16.82 +/- 0.48 0.012% * 0.3873% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 18.68 +/- 0.84 0.007% * 0.2987% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 106 15.33 +/- 0.74 0.022% * 0.0684% (0.18 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.04 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 130.5: * T QD LYS+ 106 - HA LYS+ 106 3.98 +/- 0.40 97.773% * 97.7688% (1.00 4.80 130.53) = 99.995% kept QG1 ILE 56 - HA LYS+ 106 8.89 +/- 0.40 0.883% * 0.1983% (0.49 0.02 0.02) = 0.002% T QD LYS+ 99 - HA LYS+ 106 10.96 +/- 0.32 0.255% * 0.4065% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 99 - HA LYS+ 106 10.50 +/- 0.24 0.327% * 0.1529% (0.38 0.02 0.02) = 0.001% HB3 MET 92 - HA LYS+ 106 12.32 +/- 0.70 0.128% * 0.3403% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 106 12.60 +/- 0.43 0.114% * 0.2959% (0.73 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 106 11.04 +/- 1.21 0.327% * 0.1016% (0.25 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 106 14.24 +/- 1.30 0.065% * 0.3854% (0.95 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 106 13.09 +/- 0.30 0.086% * 0.1675% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 14.81 +/- 0.52 0.042% * 0.1827% (0.45 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1311 (2.98, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.886, support = 4.3, residual support = 81.2: * T QE LYS+ 106 - HA LYS+ 106 4.57 +/- 0.52 43.151% * 64.4529% (1.00 4.80 130.53) = 58.359% kept HB2 PHE 97 - HA LYS+ 106 4.32 +/- 0.22 56.582% * 35.0721% (0.73 3.60 12.04) = 41.640% kept HB3 PHE 60 - HA LYS+ 106 10.80 +/- 0.40 0.231% * 0.2541% (0.95 0.02 0.02) = 0.001% HB3 TRP 27 - HA LYS+ 106 15.74 +/- 0.35 0.024% * 0.1845% (0.69 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 106 17.64 +/- 0.51 0.012% * 0.0364% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1312 (5.63, 1.87, 37.27 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.21, residual support = 130.5: * O T HA LYS+ 106 - QB LYS+ 106 2.24 +/- 0.15 100.000% *100.0000% (1.00 6.21 130.53) = 100.000% kept Distance limit 3.43 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 = 5.14, residual support = 130.5: * O T HG2 LYS+ 106 - QB LYS+ 106 2.34 +/- 0.14 99.958% * 99.1957% (1.00 5.14 130.53) = 100.000% kept HB3 LYS+ 111 - QB LYS+ 106 8.82 +/- 0.23 0.038% * 0.0595% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 106 14.71 +/- 0.55 0.002% * 0.3824% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 17.36 +/- 0.88 0.001% * 0.2948% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 106 14.96 +/- 0.88 0.002% * 0.0676% (0.18 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.70, 1.87, 37.27 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.96, residual support = 130.5: * O T QD LYS+ 106 - QB LYS+ 106 2.30 +/- 0.21 99.854% * 97.8391% (1.00 4.96 130.53) = 100.000% kept QD LYS+ 102 - QB LYS+ 106 8.82 +/- 1.15 0.060% * 0.0984% (0.25 0.02 0.02) = 0.000% T QG1 ILE 56 - QB LYS+ 106 9.25 +/- 0.36 0.029% * 0.1921% (0.49 0.02 0.02) = 0.000% T QD LYS+ 99 - QB LYS+ 106 10.44 +/- 0.36 0.013% * 0.3937% (1.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 106 11.17 +/- 0.78 0.009% * 0.3296% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 99 - QB LYS+ 106 9.89 +/- 0.30 0.018% * 0.1481% (0.38 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 106 11.52 +/- 0.40 0.007% * 0.2865% (0.73 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 13.58 +/- 1.48 0.004% * 0.3733% (0.95 0.02 0.02) = 0.000% HG3 PRO 93 - QB LYS+ 106 12.56 +/- 0.34 0.004% * 0.1622% (0.41 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 14.90 +/- 0.41 0.002% * 0.1769% (0.45 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1317 (2.98, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.96, residual support = 130.5: * T QE LYS+ 106 - QB LYS+ 106 2.55 +/- 0.53 96.082% * 99.0040% (1.00 4.96 130.53) = 99.988% kept T HB2 PHE 97 - QB LYS+ 106 4.88 +/- 0.25 3.887% * 0.2900% (0.73 0.02 12.04) = 0.012% HB3 PHE 60 - QB LYS+ 106 11.41 +/- 0.44 0.021% * 0.3777% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 14.22 +/- 0.59 0.006% * 0.2743% (0.69 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 106 15.68 +/- 0.61 0.003% * 0.0540% (0.14 0.02 0.02) = 0.000% Distance limit 4.07 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 = 5.08, residual support = 130.5: * O T HA LYS+ 106 - HG2 LYS+ 106 3.61 +/- 0.52 99.981% * 99.6754% (1.00 5.08 130.53) = 100.000% kept T HA LYS+ 106 - HG2 LYS+ 33 18.68 +/- 0.84 0.007% * 0.2382% (0.61 0.02 0.02) = 0.000% T HA LYS+ 106 - QG LYS+ 81 16.82 +/- 0.48 0.012% * 0.0864% (0.22 0.02 0.02) = 0.000% Distance limit 4.29 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 = 0.713, support = 5.23, residual support = 136.1: * O T QB LYS+ 106 - HG2 LYS+ 106 2.34 +/- 0.14 24.126% * 53.0633% (1.00 5.14 130.53) = 46.363% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.23 +/- 0.02 30.605% * 33.6121% (0.57 5.68 158.44) = 37.255% kept O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.02 44.561% * 10.1494% (0.22 4.48 100.93) = 16.379% kept HB ILE 103 - HG2 LYS+ 106 5.13 +/- 0.93 0.383% * 0.1652% (0.80 0.02 0.02) = 0.002% HB3 ASP- 105 - HG2 LYS+ 106 5.85 +/- 0.40 0.106% * 0.1790% (0.87 0.02 20.76) = 0.001% HB3 GLN 30 - HG2 LYS+ 33 6.11 +/- 0.91 0.128% * 0.0515% (0.25 0.02 0.02) = 0.000% HB3 GLN 90 - QG LYS+ 81 6.64 +/- 1.63 0.081% * 0.0445% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 10.38 +/- 1.14 0.004% * 0.0759% (0.37 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 15.33 +/- 1.13 0.000% * 0.2023% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.97 +/- 0.93 0.000% * 0.1577% (0.76 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.05 +/- 1.23 0.000% * 0.0956% (0.46 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 14.39 +/- 1.24 0.001% * 0.0574% (0.28 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 17.62 +/- 1.15 0.000% * 0.2059% (1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 11.78 +/- 0.82 0.002% * 0.0126% (0.06 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.60 +/- 1.39 0.000% * 0.1952% (0.95 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 17.36 +/- 0.88 0.000% * 0.1252% (0.61 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.71 +/- 0.55 0.000% * 0.0454% (0.22 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 17.77 +/- 1.09 0.000% * 0.1086% (0.53 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.77 +/- 1.67 0.000% * 0.0848% (0.41 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.82 +/- 0.82 0.000% * 0.1002% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.81 +/- 1.52 0.000% * 0.1252% (0.61 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 20.94 +/- 1.69 0.000% * 0.1577% (0.76 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.29 +/- 0.53 0.000% * 0.0347% (0.17 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 14.98 +/- 0.68 0.000% * 0.0187% (0.09 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.87 +/- 0.66 0.000% * 0.1249% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 22.75 +/- 0.81 0.000% * 0.1724% (0.84 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.15 +/- 0.38 0.000% * 0.0430% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 17.84 +/- 0.55 0.000% * 0.0379% (0.18 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 18.57 +/- 0.67 0.000% * 0.0364% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.02 +/- 0.85 0.000% * 0.0318% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 19.87 +/- 0.52 0.000% * 0.0394% (0.19 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 24.75 +/- 1.24 0.000% * 0.1227% (0.59 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.40 +/- 0.78 0.000% * 0.0956% (0.46 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 28.37 +/- 0.85 0.000% * 0.1045% (0.51 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 26.49 +/- 0.58 0.000% * 0.0348% (0.17 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 26.97 +/- 0.63 0.000% * 0.0347% (0.17 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 24.62 +/- 0.87 0.000% * 0.0193% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 26.18 +/- 0.72 0.000% * 0.0275% (0.13 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 22.28 +/- 0.43 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% Distance limit 2.58 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 = 4.15, residual support = 130.5: * O T QD LYS+ 106 - HG2 LYS+ 106 2.42 +/- 0.12 99.827% * 95.0408% (1.00 4.15 130.53) = 100.000% kept HB2 LEU 73 - HG2 LYS+ 33 9.34 +/- 0.56 0.034% * 0.2627% (0.57 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 106 9.15 +/- 1.26 0.057% * 0.1142% (0.25 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 106 11.36 +/- 0.55 0.010% * 0.4570% (1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 11.87 +/- 1.11 0.009% * 0.2771% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 106 10.81 +/- 0.74 0.014% * 0.1719% (0.38 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 11.47 +/- 0.76 0.010% * 0.2229% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 13.70 +/- 1.26 0.004% * 0.3326% (0.73 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 14.11 +/- 1.23 0.003% * 0.3825% (0.84 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 12.37 +/- 1.02 0.008% * 0.0842% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 33 12.69 +/- 1.32 0.006% * 0.1042% (0.23 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 16.27 +/- 1.84 0.001% * 0.4332% (0.95 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 13.28 +/- 0.76 0.004% * 0.0953% (0.21 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 106 15.59 +/- 0.93 0.002% * 0.1883% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 16.44 +/- 0.90 0.001% * 0.2053% (0.45 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 15.34 +/- 1.55 0.002% * 0.1008% (0.22 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 18.12 +/- 1.45 0.001% * 0.2778% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - QG LYS+ 81 13.55 +/- 0.59 0.004% * 0.0414% (0.09 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 15.06 +/- 0.44 0.002% * 0.0490% (0.11 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 33 16.37 +/- 1.27 0.001% * 0.0693% (0.15 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 20.53 +/- 0.71 0.000% * 0.1352% (0.30 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 21.53 +/- 0.37 0.000% * 0.1005% (0.22 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 20.68 +/- 0.64 0.000% * 0.0732% (0.16 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 25.88 +/- 0.85 0.000% * 0.2320% (0.51 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 23.80 +/- 1.55 0.000% * 0.1245% (0.27 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 33 24.83 +/- 0.70 0.000% * 0.1142% (0.25 0.02 0.02) = 0.000% QD LYS+ 102 - QG LYS+ 81 19.69 +/- 1.18 0.000% * 0.0251% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG LYS+ 81 22.14 +/- 0.44 0.000% * 0.0378% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 30.17 +/- 0.90 0.000% * 0.2017% (0.44 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 28.37 +/- 0.60 0.000% * 0.0452% (0.10 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1329 (2.98, 1.56, 25.37 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 130.5: * O T QE LYS+ 106 - HG2 LYS+ 106 2.43 +/- 0.29 98.707% * 97.4719% (1.00 4.15 130.53) = 99.996% kept HB2 PHE 97 - HG2 LYS+ 106 5.74 +/- 0.66 1.063% * 0.3411% (0.73 0.02 12.04) = 0.004% HB2 ASN 35 - HG2 LYS+ 33 7.33 +/- 0.45 0.177% * 0.0386% (0.08 0.02 0.64) = 0.000% HB3 TRP 27 - HG2 LYS+ 33 11.70 +/- 0.62 0.011% * 0.1957% (0.42 0.02 0.02) = 0.000% HB3 TRP 27 - QG LYS+ 81 9.95 +/- 0.45 0.028% * 0.0710% (0.15 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 106 14.02 +/- 1.00 0.004% * 0.4443% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 17.03 +/- 1.68 0.001% * 0.3226% (0.69 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 15.80 +/- 1.03 0.002% * 0.2068% (0.44 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 15.37 +/- 1.64 0.002% * 0.1033% (0.22 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 19.07 +/- 1.38 0.001% * 0.2849% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 18.45 +/- 0.78 0.001% * 0.2695% (0.57 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 15.80 +/- 0.45 0.002% * 0.0978% (0.21 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 17.72 +/- 1.50 0.001% * 0.0636% (0.14 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 18.90 +/- 0.50 0.001% * 0.0750% (0.16 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 20.34 +/- 0.81 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1330 (5.63, 1.70, 30.09 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.8, residual support = 130.5: * T HA LYS+ 106 - QD LYS+ 106 3.98 +/- 0.40 99.739% * 99.6626% (0.99 4.80 130.53) = 99.999% kept T HA LYS+ 106 - QD LYS+ 99 10.96 +/- 0.32 0.261% * 0.3374% (0.81 0.02 0.02) = 0.001% Distance limit 4.98 A violated in 0 structures by 0.00 A, kept. Peak 1331 (1.87, 1.70, 30.09 ppm): 26 chemical-shift based assignments, quality = 0.991, support = 4.96, residual support = 130.5: * O T QB LYS+ 106 - QD LYS+ 106 2.30 +/- 0.21 96.438% * 93.9214% (0.99 4.96 130.53) = 99.988% kept HB ILE 103 - QD LYS+ 106 4.59 +/- 0.97 2.944% * 0.3033% (0.79 0.02 0.02) = 0.010% HB3 ASP- 105 - QD LYS+ 106 6.38 +/- 0.31 0.281% * 0.3286% (0.86 0.02 20.76) = 0.001% HB3 LYS+ 38 - QD LYS+ 99 6.97 +/- 0.75 0.195% * 0.1866% (0.49 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 99 8.12 +/- 0.38 0.062% * 0.2669% (0.70 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 9.77 +/- 0.28 0.019% * 0.2464% (0.64 0.02 0.02) = 0.000% T QB LYS+ 106 - QD LYS+ 99 10.44 +/- 0.36 0.013% * 0.3077% (0.81 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 11.12 +/- 1.81 0.016% * 0.2352% (0.62 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 11.54 +/- 0.63 0.008% * 0.2911% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 12.95 +/- 1.33 0.005% * 0.3713% (0.97 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 106 13.60 +/- 1.15 0.003% * 0.2895% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 15.11 +/- 1.41 0.002% * 0.3780% (0.99 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 106 12.47 +/- 1.23 0.006% * 0.1053% (0.28 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 99 13.74 +/- 0.61 0.003% * 0.1265% (0.33 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 16.86 +/- 1.39 0.001% * 0.3583% (0.94 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 106 15.98 +/- 1.84 0.002% * 0.1557% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 17.39 +/- 1.26 0.001% * 0.2298% (0.60 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 19.61 +/- 1.58 0.000% * 0.2895% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 20.48 +/- 1.13 0.000% * 0.3164% (0.83 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 19.38 +/- 0.44 0.000% * 0.2352% (0.62 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 21.76 +/- 0.32 0.000% * 0.3070% (0.80 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 22.50 +/- 0.51 0.000% * 0.3016% (0.79 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 106 17.62 +/- 0.89 0.001% * 0.0584% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 25.30 +/- 0.53 0.000% * 0.2570% (0.67 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 99 18.98 +/- 0.28 0.000% * 0.0475% (0.12 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 99 21.96 +/- 0.55 0.000% * 0.0856% (0.22 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.15, residual support = 130.5: * O T HG2 LYS+ 106 - QD LYS+ 106 2.42 +/- 0.12 99.951% * 97.8357% (0.99 4.15 130.53) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 99 11.36 +/- 0.55 0.010% * 0.3830% (0.81 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 99 11.87 +/- 1.11 0.009% * 0.2927% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 106 9.84 +/- 0.81 0.025% * 0.0727% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 15.34 +/- 1.55 0.002% * 0.4673% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 18.12 +/- 1.45 0.001% * 0.3603% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 106 16.38 +/- 1.50 0.001% * 0.0826% (0.17 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 21.53 +/- 0.37 0.000% * 0.3796% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 99 18.58 +/- 0.49 0.001% * 0.0671% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 99 18.52 +/- 0.43 0.001% * 0.0591% (0.12 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.06 A, kept. Peak 1334 (1.70, 1.70, 30.09 ppm): 2 diagonal assignments: * QD LYS+ 106 - QD LYS+ 106 (1.00) kept QD LYS+ 99 - QD LYS+ 99 (0.80) kept Peak 1335 (2.98, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.0, residual support = 130.5: * O T QE LYS+ 106 - QD LYS+ 106 2.09 +/- 0.03 99.744% * 96.5668% (0.99 3.00 130.53) = 99.999% kept HB2 PHE 97 - QD LYS+ 106 6.17 +/- 0.48 0.171% * 0.4675% (0.72 0.02 12.04) = 0.001% HB2 PHE 97 - QD LYS+ 99 7.08 +/- 0.43 0.071% * 0.3797% (0.58 0.02 0.02) = 0.000% T QE LYS+ 106 - QD LYS+ 99 11.69 +/- 0.72 0.004% * 0.5230% (0.81 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 12.96 +/- 1.17 0.002% * 0.6090% (0.94 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.01 +/- 1.95 0.001% * 0.4422% (0.68 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 99 10.97 +/- 0.43 0.005% * 0.0708% (0.11 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 15.41 +/- 0.43 0.001% * 0.4947% (0.76 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 16.70 +/- 0.37 0.000% * 0.3592% (0.55 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 106 15.98 +/- 1.46 0.001% * 0.0871% (0.13 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1336 (5.63, 2.98, 42.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.8, residual support = 130.5: * T HA LYS+ 106 - QE LYS+ 106 4.57 +/- 0.52 100.000% *100.0000% (1.00 4.80 130.53) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1337 (1.87, 2.98, 42.19 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.96, residual support = 130.5: * T QB LYS+ 106 - QE LYS+ 106 2.55 +/- 0.53 91.175% * 96.7209% (1.00 4.96 130.53) = 99.969% kept HB ILE 103 - QE LYS+ 106 5.27 +/- 0.93 7.994% * 0.3124% (0.80 0.02 0.02) = 0.028% T HB3 ASP- 105 - QE LYS+ 106 7.06 +/- 0.59 0.799% * 0.3384% (0.87 0.02 20.76) = 0.003% HB3 GLN 90 - QE LYS+ 106 12.65 +/- 1.70 0.008% * 0.3824% (0.98 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 106 13.72 +/- 1.23 0.005% * 0.2981% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 106 12.18 +/- 1.61 0.010% * 0.1085% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 15.07 +/- 1.55 0.003% * 0.3892% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 17.67 +/- 1.29 0.001% * 0.3690% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 18.30 +/- 1.32 0.001% * 0.2366% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 106 16.79 +/- 1.72 0.002% * 0.1604% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 20.48 +/- 1.57 0.001% * 0.2981% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 20.60 +/- 1.17 0.000% * 0.3258% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - QE LYS+ 106 17.99 +/- 0.89 0.001% * 0.0602% (0.15 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1339 (1.56, 2.98, 42.19 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 130.5: * O T HG2 LYS+ 106 - QE LYS+ 106 2.43 +/- 0.29 99.959% * 99.0054% (1.00 4.15 130.53) = 100.000% kept HB3 LYS+ 111 - QE LYS+ 106 9.55 +/- 0.86 0.037% * 0.0736% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - QE LYS+ 106 15.37 +/- 1.64 0.002% * 0.4729% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 19.07 +/- 1.38 0.001% * 0.3646% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 106 16.90 +/- 1.43 0.001% * 0.0836% (0.18 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.0, residual support = 130.5: * O T QD LYS+ 106 - QE LYS+ 106 2.09 +/- 0.03 99.886% * 96.5989% (0.99 3.00 130.53) = 100.000% kept QD LYS+ 102 - QE LYS+ 106 8.64 +/- 1.49 0.090% * 0.1286% (0.20 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 106 11.69 +/- 0.72 0.004% * 0.6483% (1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 10.73 +/- 0.95 0.007% * 0.3679% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 12.12 +/- 1.54 0.004% * 0.4966% (0.76 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 11.88 +/- 0.92 0.003% * 0.4203% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 11.34 +/- 0.76 0.005% * 0.2913% (0.45 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 15.48 +/- 1.64 0.001% * 0.5827% (0.90 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 106 13.94 +/- 1.17 0.001% * 0.2216% (0.34 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 106 16.17 +/- 1.00 0.001% * 0.2439% (0.38 0.02 0.02) = 0.000% Distance limit 2.79 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 = 56.6: * O T HB VAL 107 - HA VAL 107 2.94 +/- 0.03 99.844% * 97.8083% (0.73 3.31 56.63) = 100.000% kept QE LYS+ 112 - HA VAL 107 10.31 +/- 0.65 0.058% * 0.2510% (0.31 0.02 0.02) = 0.000% HB2 GLN 116 - HA VAL 107 9.93 +/- 0.36 0.068% * 0.1101% (0.14 0.02 0.02) = 0.000% HB3 PHE 45 - HA VAL 107 11.60 +/- 0.35 0.027% * 0.2510% (0.31 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 20.04 +/- 0.61 0.001% * 0.6215% (0.76 0.02 0.02) = 0.000% QG GLN 32 - HA VAL 107 22.20 +/- 0.78 0.001% * 0.7972% (0.98 0.02 0.02) = 0.000% HB2 GLU- 100 - HA VAL 107 19.01 +/- 1.00 0.001% * 0.1609% (0.20 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 1344 (4.48, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 56.6: * O T HA VAL 107 - HB VAL 107 2.94 +/- 0.03 99.291% * 98.5159% (0.73 3.31 56.63) = 99.999% kept HA ALA 110 - HB VAL 107 6.79 +/- 0.33 0.679% * 0.1836% (0.22 0.02 0.02) = 0.001% HA ALA 91 - HB VAL 107 13.76 +/- 0.69 0.010% * 0.5740% (0.70 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 107 13.66 +/- 0.23 0.010% * 0.1177% (0.14 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 107 14.25 +/- 0.47 0.008% * 0.1324% (0.16 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 18.11 +/- 0.29 0.002% * 0.4763% (0.58 0.02 0.02) = 0.000% Distance limit 3.90 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 = 62.1: * O T HB VAL 108 - HA VAL 108 3.01 +/- 0.04 99.767% * 96.7353% (1.00 3.30 62.08) = 99.999% kept HB2 PRO 93 - HA VAL 108 8.56 +/- 0.76 0.215% * 0.4697% (0.80 0.02 0.02) = 0.001% HB ILE 119 - HA VAL 108 13.99 +/- 0.49 0.010% * 0.5415% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 16.35 +/- 0.39 0.004% * 0.5814% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 19.82 +/- 0.78 0.001% * 0.5415% (0.92 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 21.09 +/- 1.33 0.001% * 0.3794% (0.65 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.07 +/- 0.32 0.001% * 0.5088% (0.87 0.02 0.02) = 0.000% HB3 PRO 68 - HA VAL 108 23.85 +/- 0.72 0.000% * 0.1631% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HA VAL 108 36.64 +/- 3.06 0.000% * 0.0794% (0.14 0.02 0.02) = 0.000% Distance limit 3.16 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 = 62.1: * O T QG1 VAL 108 - HA VAL 108 2.39 +/- 0.11 99.989% * 99.3017% (1.00 3.97 62.08) = 100.000% kept HB3 LEU 63 - HA VAL 108 13.72 +/- 0.64 0.003% * 0.3238% (0.65 0.02 0.02) = 0.000% QD1 LEU 40 - HA VAL 108 13.29 +/- 0.32 0.003% * 0.1878% (0.38 0.02 0.02) = 0.000% QG1 VAL 18 - HA VAL 108 13.71 +/- 0.89 0.003% * 0.0990% (0.20 0.02 0.02) = 0.000% QD2 LEU 67 - HA VAL 108 15.81 +/- 1.53 0.001% * 0.0876% (0.18 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1349 (1.03, 4.56, 62.51 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 62.1: * O T QG2 VAL 108 - HA VAL 108 2.35 +/- 0.18 99.981% * 98.7625% (1.00 3.30 62.08) = 100.000% kept QD1 ILE 119 - HA VAL 108 11.36 +/- 0.28 0.009% * 0.4349% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA VAL 108 12.17 +/- 0.73 0.007% * 0.2248% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 13.94 +/- 0.19 0.003% * 0.5779% (0.97 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1350 (4.56, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 62.1: * O T HA VAL 108 - HB VAL 108 3.01 +/- 0.04 98.061% * 98.9038% (1.00 3.30 62.08) = 99.996% kept HA1 GLY 109 - HB VAL 108 5.82 +/- 0.16 1.923% * 0.1851% (0.31 0.02 7.28) = 0.004% HA ALA 47 - HB VAL 108 14.23 +/- 1.03 0.010% * 0.5878% (0.98 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 108 15.51 +/- 0.63 0.005% * 0.2046% (0.34 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 108 19.58 +/- 0.74 0.001% * 0.1187% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1351 (2.05, 2.05, 32.95 ppm): 1 diagonal assignment: * HB VAL 108 - HB VAL 108 (1.00) kept Peak 1352 (0.89, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 62.1: * O T QG1 VAL 108 - HB VAL 108 2.12 +/- 0.02 99.997% * 99.1953% (1.00 3.44 62.08) = 100.000% kept HB3 LEU 63 - HB VAL 108 15.60 +/- 0.64 0.001% * 0.3731% (0.65 0.02 0.02) = 0.000% QD1 LEU 40 - HB VAL 108 14.57 +/- 0.40 0.001% * 0.2165% (0.38 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 108 15.96 +/- 0.79 0.001% * 0.1141% (0.20 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 108 17.17 +/- 1.74 0.000% * 0.1010% (0.18 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1353 (1.03, 2.05, 32.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 62.1: * O T QG2 VAL 108 - HB VAL 108 2.12 +/- 0.02 99.993% * 98.6410% (1.00 3.00 62.08) = 100.000% kept T QD1 ILE 119 - HB VAL 108 12.13 +/- 0.44 0.003% * 0.4775% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 108 12.36 +/- 1.01 0.003% * 0.2468% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 14.84 +/- 0.41 0.001% * 0.6346% (0.97 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1354 (4.56, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 62.1: * O T HA VAL 108 - QG1 VAL 108 2.39 +/- 0.11 93.676% * 99.0872% (1.00 3.97 62.08) = 99.989% kept HA1 GLY 109 - QG1 VAL 108 3.87 +/- 0.40 6.300% * 0.1541% (0.31 0.02 7.28) = 0.010% HA ALA 47 - QG1 VAL 108 10.43 +/- 1.06 0.016% * 0.4895% (0.98 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 108 11.93 +/- 0.71 0.006% * 0.1703% (0.34 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 108 15.03 +/- 0.81 0.002% * 0.0988% (0.20 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1355 (2.05, 0.89, 21.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 62.1: * O T HB VAL 108 - QG1 VAL 108 2.12 +/- 0.02 99.967% * 96.8654% (1.00 3.44 62.08) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 8.34 +/- 0.56 0.029% * 0.4510% (0.80 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 13.47 +/- 0.47 0.002% * 0.5199% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 14.49 +/- 0.39 0.001% * 0.5582% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 18.33 +/- 1.06 0.000% * 0.5199% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 20.01 +/- 0.73 0.000% * 0.4885% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 19.33 +/- 1.35 0.000% * 0.3643% (0.65 0.02 0.02) = 0.000% HB3 PRO 68 - QG1 VAL 108 22.21 +/- 0.75 0.000% * 0.1566% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 108 32.67 +/- 2.52 0.000% * 0.0762% (0.14 0.02 0.02) = 0.000% Distance limit 2.96 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 = 62.1: * O T QG2 VAL 108 - QG1 VAL 108 2.02 +/- 0.07 99.990% * 98.8128% (1.00 3.44 62.08) = 100.000% kept QD1 ILE 119 - QG1 VAL 108 11.06 +/- 0.27 0.004% * 0.4172% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 108 10.93 +/- 0.73 0.005% * 0.2156% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 13.50 +/- 0.61 0.001% * 0.5544% (0.97 0.02 0.02) = 0.000% Distance limit 3.38 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 = 62.1: * O T HA VAL 108 - QG2 VAL 108 2.35 +/- 0.18 97.548% * 98.9038% (1.00 3.30 62.08) = 99.995% kept HA1 GLY 109 - QG2 VAL 108 5.53 +/- 0.65 2.438% * 0.1851% (0.31 0.02 7.28) = 0.005% HA ALA 47 - QG2 VAL 108 11.78 +/- 1.22 0.010% * 0.5878% (0.98 0.02 0.02) = 0.000% HA CYS 50 - QG2 VAL 108 13.27 +/- 0.94 0.004% * 0.2046% (0.34 0.02 0.02) = 0.000% HA TRP 49 - QG2 VAL 108 16.61 +/- 1.08 0.001% * 0.1187% (0.20 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1359 (2.05, 1.03, 20.80 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 62.1: * O T HB VAL 108 - QG2 VAL 108 2.12 +/- 0.02 99.981% * 96.4222% (1.00 3.00 62.08) = 100.000% kept HB2 PRO 93 - QG2 VAL 108 9.38 +/- 0.75 0.015% * 0.5147% (0.80 0.02 0.02) = 0.000% T HB ILE 119 - QG2 VAL 108 12.70 +/- 0.45 0.002% * 0.5934% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 15.73 +/- 0.54 0.001% * 0.6371% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 17.51 +/- 1.17 0.000% * 0.5934% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 18.11 +/- 1.00 0.000% * 0.5576% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 18.68 +/- 1.57 0.000% * 0.4158% (0.65 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 108 21.21 +/- 0.71 0.000% * 0.1787% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - QG2 VAL 108 31.88 +/- 2.83 0.000% * 0.0870% (0.14 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1360 (0.89, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 62.1: * O T QG1 VAL 108 - QG2 VAL 108 2.02 +/- 0.07 99.993% * 99.1953% (1.00 3.44 62.08) = 100.000% kept QD1 LEU 40 - QG2 VAL 108 11.65 +/- 0.56 0.003% * 0.2165% (0.38 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 108 12.92 +/- 0.58 0.002% * 0.3731% (0.65 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 108 12.90 +/- 0.88 0.002% * 0.1141% (0.20 0.02 0.02) = 0.000% QD2 LEU 67 - QG2 VAL 108 14.11 +/- 1.32 0.001% * 0.1010% (0.18 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1361 (1.03, 1.03, 20.80 ppm): 1 diagonal assignment: * QG2 VAL 108 - QG2 VAL 108 (1.00) kept Peak 1362 (4.58, 4.58, 43.34 ppm): 1 diagonal assignment: * HA1 GLY 109 - HA1 GLY 109 (1.00) kept Peak 1363 (3.67, 4.58, 43.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 9.44: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.997% * 96.7677% (1.00 2.00 9.44) = 100.000% kept HA ALA 84 - HA1 GLY 109 11.76 +/- 0.71 0.001% * 0.9154% (0.95 0.02 0.02) = 0.000% T HB2 TRP 49 - HA1 GLY 109 13.16 +/- 0.68 0.001% * 0.7749% (0.80 0.02 0.02) = 0.000% HA THR 118 - HA1 GLY 109 13.60 +/- 0.27 0.000% * 0.8394% (0.87 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 14.74 +/- 0.33 0.000% * 0.7027% (0.73 0.02 0.02) = 0.000% Distance limit 3.01 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 = 9.44: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.643% * 96.1496% (1.00 2.00 9.44) = 99.999% kept HA VAL 108 - HA2 GLY 109 4.49 +/- 0.03 0.354% * 0.2968% (0.31 0.02 7.28) = 0.001% T HA CYS 50 - HA2 GLY 109 11.39 +/- 0.47 0.001% * 0.9594% (1.00 0.02 0.02) = 0.000% HA ALA 47 - HA2 GLY 109 10.69 +/- 0.75 0.002% * 0.3953% (0.41 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 15.25 +/- 0.52 0.000% * 0.9279% (0.97 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 21.83 +/- 0.51 0.000% * 0.8031% (0.84 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 20.28 +/- 0.31 0.000% * 0.4680% (0.49 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1365 (3.67, 3.67, 43.34 ppm): 1 diagonal assignment: * HA2 GLY 109 - HA2 GLY 109 (1.00) kept Peak 1366 (4.46, 4.46, 51.13 ppm): 1 diagonal assignment: * HA ALA 110 - HA ALA 110 (1.00) kept Peak 1367 (1.42, 4.46, 51.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T QB ALA 110 - HA ALA 110 2.11 +/- 0.01 99.990% * 90.3368% (1.00 1.31 9.58) = 100.000% kept T QB ALA 61 - HA ALA 110 10.87 +/- 0.19 0.005% * 1.2765% (0.92 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 14.35 +/- 0.48 0.001% * 0.8387% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 14.82 +/- 1.21 0.001% * 0.7275% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 15.96 +/- 0.40 0.001% * 0.6731% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 18.44 +/- 1.34 0.000% * 1.3797% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 18.06 +/- 0.62 0.000% * 1.1072% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 17.99 +/- 1.18 0.000% * 0.9498% (0.69 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 110 16.40 +/- 0.36 0.000% * 0.3448% (0.25 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 110 17.86 +/- 0.40 0.000% * 0.5685% (0.41 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 21.76 +/- 0.46 0.000% * 1.3706% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 110 22.97 +/- 1.45 0.000% * 0.4268% (0.31 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1368 (4.46, 1.42, 18.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T HA ALA 110 - QB ALA 110 2.11 +/- 0.01 99.544% * 92.4698% (1.00 1.31 9.58) = 99.995% kept HA PHE 55 - QB ALA 110 5.67 +/- 0.65 0.341% * 1.2278% (0.87 0.02 0.02) = 0.005% HA PHE 55 - QB ALA 61 8.42 +/- 0.34 0.026% * 0.9086% (0.64 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 110 8.03 +/- 0.70 0.043% * 0.2801% (0.20 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 110 8.37 +/- 0.14 0.026% * 0.4369% (0.31 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 10.43 +/- 0.52 0.007% * 1.3874% (0.98 0.02 0.02) = 0.000% T HA ALA 110 - QB ALA 61 10.87 +/- 0.19 0.005% * 1.0474% (0.74 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 61 11.52 +/- 0.30 0.004% * 0.2912% (0.21 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 110 13.34 +/- 0.32 0.002% * 0.3935% (0.28 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 16.46 +/- 0.85 0.000% * 1.0267% (0.73 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 61 14.00 +/- 0.22 0.001% * 0.3233% (0.23 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 61 16.28 +/- 0.38 0.000% * 0.2073% (0.15 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.42, 1.42, 18.06 ppm): 2 diagonal assignments: * QB ALA 110 - QB ALA 110 (1.00) kept QB ALA 61 - QB ALA 61 (0.68) kept Peak 1370 (4.53, 4.53, 54.74 ppm): 1 diagonal assignment: * HA LYS+ 111 - HA LYS+ 111 (1.00) kept Peak 1371 (2.02, 4.53, 54.74 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 312.9: * O T HB2 LYS+ 111 - HA LYS+ 111 2.65 +/- 0.06 97.330% * 98.4169% (1.00 7.98 312.87) = 99.996% kept QB GLU- 114 - HA LYS+ 111 5.01 +/- 0.55 2.654% * 0.1396% (0.57 0.02 5.94) = 0.004% HB ILE 119 - HA LYS+ 111 11.59 +/- 0.43 0.014% * 0.0549% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 111 23.87 +/- 0.66 0.000% * 0.2444% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 25.15 +/- 0.64 0.000% * 0.2139% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 26.37 +/- 0.60 0.000% * 0.2444% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 23.99 +/- 0.40 0.000% * 0.1200% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 111 24.35 +/- 0.92 0.000% * 0.1014% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 26.70 +/- 1.12 0.000% * 0.1200% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 30.96 +/- 0.54 0.000% * 0.2211% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 111 25.60 +/- 0.57 0.000% * 0.0549% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LYS+ 111 28.01 +/- 0.31 0.000% * 0.0686% (0.28 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1372 (1.33, 4.53, 54.74 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 312.9: * O T HG2 LYS+ 111 - HA LYS+ 111 3.55 +/- 0.07 99.083% * 98.0045% (1.00 7.31 312.87) = 99.999% kept HB3 PRO 93 - HA LYS+ 111 8.20 +/- 0.43 0.703% * 0.0828% (0.31 0.02 0.02) = 0.001% HB3 ASP- 44 - HA LYS+ 111 13.16 +/- 0.43 0.039% * 0.1948% (0.73 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 12.87 +/- 0.52 0.045% * 0.1202% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 111 14.40 +/- 0.53 0.023% * 0.2240% (0.84 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 111 11.77 +/- 0.44 0.077% * 0.0414% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 111 14.92 +/- 0.44 0.018% * 0.0915% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 21.23 +/- 0.88 0.002% * 0.2476% (0.92 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 19.63 +/- 0.48 0.004% * 0.1518% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 19.35 +/- 1.09 0.004% * 0.1202% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 24.35 +/- 0.25 0.001% * 0.2405% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 26.39 +/- 0.71 0.001% * 0.2658% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 30.97 +/- 0.46 0.000% * 0.2148% (0.80 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.01 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 312.9: * O T HG3 LYS+ 111 - HA LYS+ 111 2.29 +/- 0.12 99.086% * 99.1487% (1.00 7.31 312.87) = 99.999% kept HD2 LYS+ 112 - HA LYS+ 111 6.75 +/- 1.30 0.911% * 0.1017% (0.38 0.02 25.83) = 0.001% HG12 ILE 89 - HA LYS+ 111 14.86 +/- 0.53 0.001% * 0.2687% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HA LYS+ 111 18.05 +/- 0.54 0.000% * 0.1017% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 24.83 +/- 0.47 0.000% * 0.1215% (0.45 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 111 24.90 +/- 0.51 0.000% * 0.1115% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 111 24.50 +/- 0.29 0.000% * 0.0925% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 111 25.87 +/- 0.40 0.000% * 0.0537% (0.20 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1374 (1.69, 4.53, 54.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 312.9: * T HD2 LYS+ 111 - HA LYS+ 111 2.98 +/- 0.21 99.382% * 97.9786% (1.00 6.21 312.87) = 99.998% kept HB3 MET 92 - HA LYS+ 111 8.07 +/- 1.12 0.355% * 0.3095% (0.98 0.02 0.02) = 0.001% HG3 PRO 93 - HA LYS+ 111 8.37 +/- 0.37 0.233% * 0.2739% (0.87 0.02 0.02) = 0.001% QD LYS+ 106 - HA LYS+ 111 12.43 +/- 0.78 0.022% * 0.2293% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 17.76 +/- 0.39 0.002% * 0.2832% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 21.76 +/- 0.95 0.001% * 0.2832% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 20.55 +/- 0.36 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 21.26 +/- 1.41 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 19.35 +/- 0.55 0.001% * 0.0487% (0.15 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 21.95 +/- 0.52 0.001% * 0.0625% (0.20 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 111 28.18 +/- 0.64 0.000% * 0.0975% (0.31 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 1375 (1.64, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 312.9: * T HD3 LYS+ 111 - HA LYS+ 111 4.10 +/- 0.03 99.588% * 98.6169% (1.00 6.21 312.87) = 99.999% kept QB ALA 57 - HA LYS+ 111 10.81 +/- 0.22 0.301% * 0.3171% (1.00 0.02 0.02) = 0.001% HB2 LYS+ 121 - HA LYS+ 111 13.94 +/- 0.54 0.067% * 0.0884% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 111 17.37 +/- 1.08 0.019% * 0.2654% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 18.89 +/- 0.70 0.011% * 0.2850% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 19.35 +/- 0.55 0.009% * 0.0792% (0.25 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 27.21 +/- 0.81 0.001% * 0.2850% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 21.95 +/- 0.52 0.004% * 0.0629% (0.20 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.01 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 312.9: * T QE LYS+ 111 - HA LYS+ 111 2.73 +/- 0.28 99.987% * 99.4651% (1.00 5.62 312.87) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 12.48 +/- 0.34 0.012% * 0.3346% (0.95 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 22.79 +/- 0.69 0.000% * 0.2003% (0.57 0.02 0.02) = 0.000% Distance limit 3.66 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 = 312.9: * O T HA LYS+ 111 - HB2 LYS+ 111 2.65 +/- 0.06 99.985% * 99.7556% (1.00 7.98 312.87) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 11.54 +/- 0.43 0.015% * 0.1617% (0.65 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 26.70 +/- 1.12 0.000% * 0.0502% (0.20 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 25.34 +/- 1.12 0.000% * 0.0325% (0.13 0.02 0.02) = 0.000% Distance limit 3.29 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 = 312.9: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.73 +/- 0.02 99.527% * 97.5626% (1.00 7.31 312.87) = 100.000% kept HB2 LEU 31 - HG3 GLN 30 7.32 +/- 0.43 0.299% * 0.0531% (0.20 0.02 49.96) = 0.000% HB3 PRO 93 - HB2 LYS+ 111 9.37 +/- 0.49 0.066% * 0.0823% (0.31 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 12.15 +/- 0.56 0.014% * 0.1196% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 13.44 +/- 0.50 0.007% * 0.1937% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 14.41 +/- 0.62 0.005% * 0.2228% (0.84 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 11.63 +/- 1.15 0.020% * 0.0495% (0.19 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 111 12.50 +/- 0.48 0.011% * 0.0412% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 111 15.08 +/- 0.45 0.004% * 0.0910% (0.34 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 13.16 +/- 1.52 0.011% * 0.0240% (0.09 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 14.14 +/- 1.14 0.006% * 0.0389% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HG3 GLN 30 12.96 +/- 1.01 0.010% * 0.0183% (0.07 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 18.59 +/- 0.69 0.001% * 0.1510% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 18.12 +/- 1.09 0.001% * 0.1196% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 15.69 +/- 0.62 0.003% * 0.0481% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 15.38 +/- 0.55 0.003% * 0.0429% (0.16 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 16.32 +/- 1.30 0.002% * 0.0448% (0.17 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 21.54 +/- 0.80 0.000% * 0.2463% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 22.91 +/- 0.41 0.000% * 0.2393% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLN 30 14.22 +/- 1.06 0.006% * 0.0083% (0.03 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 17.10 +/- 0.90 0.002% * 0.0240% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 25.68 +/- 0.68 0.000% * 0.2644% (0.99 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 GLN 30 19.53 +/- 1.31 0.001% * 0.0166% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 29.65 +/- 0.58 0.000% * 0.2136% (0.80 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 22.42 +/- 1.07 0.000% * 0.0304% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 26.62 +/- 1.13 0.000% * 0.0536% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1380 (1.22, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 312.9: * O T HG3 LYS+ 111 - HB2 LYS+ 111 3.00 +/- 0.01 96.150% * 98.9213% (1.00 7.29 312.87) = 99.999% kept HD2 LYS+ 112 - HB2 LYS+ 111 8.20 +/- 1.07 0.425% * 0.1019% (0.38 0.02 25.83) = 0.000% HG LEU 71 - HG3 GLN 30 6.20 +/- 0.68 1.465% * 0.0224% (0.08 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 GLN 30 6.27 +/- 0.92 1.676% * 0.0108% (0.04 0.02 14.73) = 0.000% HB3 LEU 71 - HG3 GLN 30 8.30 +/- 0.51 0.227% * 0.0245% (0.09 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 14.42 +/- 0.55 0.008% * 0.2691% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG3 GLN 30 11.36 +/- 1.07 0.038% * 0.0205% (0.08 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 16.63 +/- 1.24 0.004% * 0.0541% (0.20 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HB2 LYS+ 111 18.86 +/- 0.59 0.002% * 0.1019% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 GLN 30 16.87 +/- 1.04 0.003% * 0.0186% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 111 22.96 +/- 0.44 0.000% * 0.0926% (0.34 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 24.30 +/- 0.49 0.000% * 0.1217% (0.45 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 111 24.65 +/- 0.52 0.000% * 0.1116% (0.41 0.02 0.02) = 0.000% T HG13 ILE 19 - HB2 LYS+ 111 26.10 +/- 0.44 0.000% * 0.0537% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 26.81 +/- 1.10 0.000% * 0.0546% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG3 GLN 30 27.78 +/- 1.71 0.000% * 0.0205% (0.08 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1381 (1.69, 2.02, 33.52 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 312.9: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.24 +/- 0.44 98.387% * 97.6703% (1.00 6.62 312.87) = 99.999% kept HB2 LEU 73 - HG3 GLN 30 5.38 +/- 1.44 1.490% * 0.0532% (0.18 0.02 4.56) = 0.001% HB3 MET 92 - HB2 LYS+ 111 9.29 +/- 1.32 0.056% * 0.2894% (0.98 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 111 10.15 +/- 0.52 0.026% * 0.2561% (0.87 0.02 0.02) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 10.86 +/- 0.87 0.020% * 0.2144% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 16.60 +/- 0.57 0.001% * 0.2648% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 11.97 +/- 1.08 0.011% * 0.0117% (0.04 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 19.21 +/- 0.50 0.001% * 0.2028% (0.69 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 15.37 +/- 0.58 0.002% * 0.0408% (0.14 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 21.81 +/- 1.03 0.000% * 0.2648% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 19.54 +/- 1.51 0.000% * 0.2028% (0.69 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 17.76 +/- 2.04 0.001% * 0.0431% (0.15 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 18.13 +/- 1.43 0.001% * 0.0408% (0.14 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 GLN 30 15.61 +/- 0.69 0.002% * 0.0183% (0.06 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.92 +/- 0.62 0.000% * 0.0456% (0.15 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.89 +/- 0.53 0.000% * 0.0584% (0.20 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 21.43 +/- 1.28 0.000% * 0.0515% (0.17 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 22.43 +/- 1.45 0.000% * 0.0582% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 16.96 +/- 1.12 0.001% * 0.0092% (0.03 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 111 26.90 +/- 0.82 0.000% * 0.0911% (0.31 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 25.98 +/- 0.91 0.000% * 0.0532% (0.18 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 28.57 +/- 1.14 0.000% * 0.0594% (0.20 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.03 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 312.9: * O T HD3 LYS+ 111 - HB2 LYS+ 111 3.04 +/- 0.08 98.807% * 98.3856% (1.00 6.62 312.87) = 99.999% kept T QD LYS+ 33 - HG3 GLN 30 6.90 +/- 0.80 1.070% * 0.0536% (0.18 0.02 0.02) = 0.001% QB ALA 57 - HB2 LYS+ 111 12.28 +/- 0.16 0.023% * 0.2968% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB2 LYS+ 111 12.31 +/- 0.68 0.024% * 0.0827% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 12.07 +/- 1.08 0.030% * 0.0499% (0.17 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 17.83 +/- 0.91 0.003% * 0.2668% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 18.20 +/- 1.15 0.002% * 0.2484% (0.84 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 11.97 +/- 1.08 0.032% * 0.0118% (0.04 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 17.58 +/- 0.95 0.003% * 0.0597% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.92 +/- 0.62 0.001% * 0.0742% (0.25 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 26.80 +/- 0.81 0.000% * 0.2668% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 16.96 +/- 1.12 0.004% * 0.0149% (0.05 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.89 +/- 0.53 0.001% * 0.0589% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 26.41 +/- 0.98 0.000% * 0.0536% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 GLN 30 22.54 +/- 0.82 0.001% * 0.0166% (0.06 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 28.73 +/- 1.13 0.000% * 0.0598% (0.20 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.03 A, kept. Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 312.9: * T QE LYS+ 111 - HB2 LYS+ 111 3.48 +/- 0.54 90.307% * 99.3382% (1.00 6.06 312.87) = 99.996% kept HB2 CYS 21 - HG3 GLN 30 5.65 +/- 1.03 9.631% * 0.0373% (0.11 0.02 0.02) = 0.004% HB2 PHE 45 - HB2 LYS+ 111 12.85 +/- 0.36 0.044% * 0.3104% (0.95 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 15.41 +/- 1.20 0.016% * 0.0624% (0.19 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 23.03 +/- 0.75 0.001% * 0.1858% (0.57 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 25.84 +/- 0.97 0.001% * 0.0660% (0.20 0.02 0.02) = 0.000% Distance limit 4.97 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 = 312.9: * O T HA LYS+ 111 - HG2 LYS+ 111 3.55 +/- 0.07 99.909% * 99.8233% (1.00 7.31 312.87) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 11.44 +/- 0.39 0.091% * 0.1767% (0.65 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 1 structures by 0.04 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 312.8: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.73 +/- 0.02 90.860% * 98.2746% (1.00 7.31 312.87) = 99.984% kept QB GLU- 114 - HG2 LYS+ 111 4.33 +/- 0.64 9.132% * 0.1521% (0.57 0.02 5.94) = 0.016% HB ILE 119 - HG2 LYS+ 111 13.21 +/- 0.76 0.007% * 0.0598% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 111 25.38 +/- 0.64 0.000% * 0.2663% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 26.48 +/- 0.68 0.000% * 0.2331% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 27.31 +/- 0.78 0.000% * 0.2663% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 24.50 +/- 0.44 0.000% * 0.1308% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 111 25.68 +/- 1.04 0.000% * 0.1105% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 26.62 +/- 1.13 0.000% * 0.1308% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 30.24 +/- 0.63 0.000% * 0.2410% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 111 25.39 +/- 0.63 0.000% * 0.0598% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 111 26.79 +/- 0.47 0.000% * 0.0747% (0.28 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1386 (1.33, 1.33, 24.92 ppm): 1 diagonal assignment: * HG2 LYS+ 111 - HG2 LYS+ 111 (1.00) kept Peak 1387 (1.22, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 312.9: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 99.994% * 99.1085% (1.00 6.98 312.87) = 100.000% kept HD2 LYS+ 112 - HG2 LYS+ 111 10.11 +/- 1.36 0.005% * 0.1065% (0.38 0.02 25.83) = 0.000% T HG12 ILE 89 - HG2 LYS+ 111 13.16 +/- 0.71 0.001% * 0.2814% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 111 18.85 +/- 0.54 0.000% * 0.1065% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 111 23.71 +/- 0.50 0.000% * 0.0968% (0.34 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 24.96 +/- 0.55 0.000% * 0.1273% (0.45 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 111 25.19 +/- 0.50 0.000% * 0.1167% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 111 26.57 +/- 0.40 0.000% * 0.0562% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1388 (1.69, 1.33, 24.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 312.9: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.89 +/- 0.07 99.566% * 97.9786% (1.00 6.21 312.87) = 99.999% kept HB3 MET 92 - HG2 LYS+ 111 7.96 +/- 1.42 0.312% * 0.3095% (0.98 0.02 0.02) = 0.001% HG3 PRO 93 - HG2 LYS+ 111 9.85 +/- 0.48 0.066% * 0.2739% (0.87 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 111 10.51 +/- 0.84 0.050% * 0.2293% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 18.78 +/- 0.68 0.001% * 0.2832% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 19.40 +/- 1.49 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 20.06 +/- 0.59 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 21.88 +/- 1.08 0.001% * 0.2832% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 20.82 +/- 0.72 0.001% * 0.0625% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 21.29 +/- 0.49 0.001% * 0.0487% (0.15 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 111 27.43 +/- 0.84 0.000% * 0.0975% (0.31 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 312.9: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.28 +/- 0.02 99.994% * 98.6169% (1.00 6.21 312.87) = 100.000% kept QB ALA 57 - HG2 LYS+ 111 13.01 +/- 0.20 0.003% * 0.3171% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 111 14.00 +/- 0.72 0.002% * 0.0884% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 111 18.39 +/- 1.11 0.000% * 0.2654% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 20.04 +/- 0.90 0.000% * 0.2850% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 21.29 +/- 0.49 0.000% * 0.0792% (0.25 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 20.82 +/- 0.72 0.000% * 0.0629% (0.20 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 27.19 +/- 0.72 0.000% * 0.2850% (0.90 0.02 0.02) = 0.000% Distance limit 2.80 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 = 312.9: * O T QE LYS+ 111 - HG2 LYS+ 111 3.02 +/- 0.08 99.975% * 99.4651% (1.00 5.62 312.87) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 12.22 +/- 0.50 0.024% * 0.3346% (0.95 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 22.78 +/- 0.67 0.001% * 0.2003% (0.57 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.53, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 312.9: * O T HA LYS+ 111 - HG3 LYS+ 111 2.29 +/- 0.12 99.982% * 99.7755% (1.00 7.31 312.87) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 9.90 +/- 0.47 0.016% * 0.1765% (0.65 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 74 14.51 +/- 0.59 0.002% * 0.0189% (0.07 0.02 0.02) = 0.000% T HA LYS+ 111 - HG2 LYS+ 74 18.05 +/- 0.54 0.000% * 0.0292% (0.11 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.02, 1.22, 24.92 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 312.8: * O T HB2 LYS+ 111 - HG3 LYS+ 111 3.00 +/- 0.01 93.866% * 98.0583% (1.00 7.29 312.87) = 99.990% kept QB GLU- 114 - HG3 LYS+ 111 5.13 +/- 0.69 5.745% * 0.1524% (0.57 0.02 5.94) = 0.010% T HB ILE 19 - HG2 LYS+ 74 8.56 +/- 0.54 0.196% * 0.0140% (0.05 0.02 8.15) = 0.000% HB2 GLN 17 - HG2 LYS+ 74 10.09 +/- 1.08 0.086% * 0.0285% (0.11 0.02 0.02) = 0.000% HB ILE 119 - HG3 LYS+ 111 13.15 +/- 0.87 0.015% * 0.0599% (0.22 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 74 11.36 +/- 1.07 0.037% * 0.0140% (0.05 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 74 14.60 +/- 0.84 0.008% * 0.0285% (0.11 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 74 11.59 +/- 0.57 0.029% * 0.0064% (0.02 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 74 16.03 +/- 0.64 0.004% * 0.0258% (0.10 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 LYS+ 111 24.92 +/- 0.68 0.000% * 0.2668% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 74 17.90 +/- 1.85 0.003% * 0.0250% (0.09 0.02 0.02) = 0.000% QB GLU- 114 - HG2 LYS+ 74 16.35 +/- 0.74 0.004% * 0.0163% (0.06 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 26.41 +/- 0.68 0.000% * 0.2335% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 27.20 +/- 0.68 0.000% * 0.2668% (0.99 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 LYS+ 74 18.86 +/- 0.59 0.002% * 0.0288% (0.11 0.02 0.02) = 0.000% T HB ILE 19 - HG3 LYS+ 111 24.46 +/- 0.39 0.000% * 0.1310% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 LYS+ 111 25.65 +/- 0.97 0.000% * 0.1107% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 26.81 +/- 1.10 0.000% * 0.1310% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 74 18.59 +/- 1.35 0.002% * 0.0118% (0.04 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 30.53 +/- 0.64 0.000% * 0.2414% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 LYS+ 111 25.68 +/- 0.58 0.000% * 0.0599% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HG2 LYS+ 74 18.53 +/- 0.97 0.002% * 0.0064% (0.02 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 LYS+ 111 27.85 +/- 0.40 0.000% * 0.0748% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 74 23.16 +/- 0.89 0.000% * 0.0080% (0.03 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1393 (1.33, 1.22, 24.92 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 312.9: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 99.897% * 97.6662% (1.00 6.98 312.87) = 100.000% kept HB3 ASP- 44 - HG2 LYS+ 74 6.92 +/- 0.95 0.046% * 0.0217% (0.08 0.02 0.23) = 0.000% HB3 PRO 93 - HG3 LYS+ 111 8.61 +/- 0.54 0.008% * 0.0863% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HG2 LYS+ 74 9.10 +/- 1.03 0.006% * 0.0276% (0.10 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 11.58 +/- 0.67 0.001% * 0.1254% (0.45 0.02 0.02) = 0.000% QG2 THR 77 - HG2 LYS+ 74 7.13 +/- 0.75 0.027% * 0.0046% (0.02 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 111 13.79 +/- 0.43 0.000% * 0.2032% (0.73 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 111 11.32 +/- 0.61 0.001% * 0.0432% (0.15 0.02 0.02) = 0.000% HB2 LEU 63 - HG2 LYS+ 74 10.95 +/- 1.05 0.002% * 0.0250% (0.09 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 74 9.28 +/- 0.63 0.005% * 0.0102% (0.04 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 15.56 +/- 0.67 0.000% * 0.2337% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 111 14.13 +/- 0.68 0.000% * 0.0954% (0.34 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 74 10.02 +/- 0.75 0.003% * 0.0092% (0.03 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 20.68 +/- 1.14 0.000% * 0.2583% (0.92 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 19.07 +/- 1.15 0.000% * 0.1254% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 LYS+ 74 15.17 +/- 0.70 0.000% * 0.0296% (0.11 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 20.63 +/- 0.67 0.000% * 0.1584% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HG2 LYS+ 74 14.18 +/- 0.46 0.000% * 0.0134% (0.05 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 74 14.83 +/- 1.11 0.000% * 0.0134% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 24.51 +/- 0.45 0.000% * 0.2509% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 26.08 +/- 0.71 0.000% * 0.2773% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG2 LYS+ 74 18.85 +/- 0.54 0.000% * 0.0299% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG2 LYS+ 74 19.81 +/- 0.80 0.000% * 0.0268% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 31.01 +/- 0.53 0.000% * 0.2240% (0.80 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 74 21.57 +/- 0.97 0.000% * 0.0169% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG2 LYS+ 74 23.18 +/- 0.74 0.000% * 0.0239% (0.09 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1394 (1.22, 1.22, 24.92 ppm): 2 diagonal assignments: * HG3 LYS+ 111 - HG3 LYS+ 111 (1.00) kept HG2 LYS+ 74 - HG2 LYS+ 74 (0.04) kept Peak 1395 (1.69, 1.22, 24.92 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 312.9: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.81 +/- 0.16 98.878% * 97.4041% (1.00 5.40 312.87) = 99.998% kept HB3 MET 92 - HG3 LYS+ 111 7.34 +/- 1.39 0.462% * 0.3537% (0.98 0.02 0.02) = 0.002% HG3 PRO 93 - HG3 LYS+ 111 8.78 +/- 0.53 0.117% * 0.3130% (0.87 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 74 7.04 +/- 0.37 0.431% * 0.0346% (0.10 0.02 45.43) = 0.000% T QD LYS+ 106 - HG3 LYS+ 111 11.69 +/- 0.78 0.022% * 0.2621% (0.73 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 74 11.15 +/- 0.78 0.029% * 0.0335% (0.09 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 74 13.29 +/- 1.28 0.013% * 0.0378% (0.10 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 19.06 +/- 0.77 0.001% * 0.3237% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 20.62 +/- 1.44 0.001% * 0.2479% (0.69 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.65 +/- 0.75 0.022% * 0.0076% (0.02 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 111 20.82 +/- 0.55 0.001% * 0.2479% (0.69 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 21.96 +/- 1.02 0.000% * 0.3237% (0.90 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 74 15.57 +/- 1.70 0.005% * 0.0280% (0.08 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.96 +/- 1.38 0.014% * 0.0060% (0.02 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 74 17.85 +/- 0.66 0.002% * 0.0265% (0.07 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.18 +/- 0.78 0.001% * 0.0714% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.74 +/- 0.49 0.001% * 0.0557% (0.15 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 74 20.51 +/- 0.52 0.001% * 0.0386% (0.11 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 74 20.68 +/- 1.17 0.001% * 0.0265% (0.07 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 74 22.73 +/- 0.96 0.000% * 0.0346% (0.10 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.24 +/- 0.71 0.000% * 0.1114% (0.31 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 22.16 +/- 0.67 0.000% * 0.0119% (0.03 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1396 (1.64, 1.22, 24.92 ppm): 16 chemical-shift based assignments, quality = 0.842, support = 5.42, residual support = 288.2: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.92 +/- 0.03 30.392% * 90.1242% (1.00 5.40 312.87) = 82.662% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 2.54 +/- 0.25 69.542% * 8.2614% (0.09 5.54 170.52) = 17.338% kept QB ALA 57 - HG3 LYS+ 111 12.02 +/- 0.25 0.006% * 0.3332% (1.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 74 8.96 +/- 0.66 0.041% * 0.0356% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.68 +/- 0.77 0.002% * 0.0928% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 17.93 +/- 1.10 0.001% * 0.2789% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 20.26 +/- 0.95 0.000% * 0.2995% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.65 +/- 0.75 0.008% * 0.0071% (0.02 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.96 +/- 1.38 0.006% * 0.0089% (0.03 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 15.41 +/- 0.83 0.001% * 0.0320% (0.10 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.74 +/- 0.49 0.000% * 0.0833% (0.25 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.18 +/- 0.78 0.000% * 0.0661% (0.20 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.50 +/- 0.74 0.000% * 0.2995% (0.90 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.93 +/- 0.53 0.000% * 0.0357% (0.11 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 23.31 +/- 1.30 0.000% * 0.0320% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 19.28 +/- 0.81 0.000% * 0.0099% (0.03 0.02 0.02) = 0.000% Distance limit 3.10 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 = 312.9: * O T QE LYS+ 111 - HG3 LYS+ 111 2.06 +/- 0.22 99.835% * 99.3499% (1.00 5.44 312.87) = 100.000% kept HB2 CYS 21 - HG2 LYS+ 74 6.76 +/- 0.63 0.110% * 0.0221% (0.06 0.02 8.09) = 0.000% HB2 PHE 45 - HG2 LYS+ 74 7.80 +/- 0.53 0.052% * 0.0369% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 LYS+ 111 12.19 +/- 0.56 0.003% * 0.3454% (0.95 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 22.80 +/- 0.65 0.000% * 0.2067% (0.57 0.02 0.02) = 0.000% T QE LYS+ 111 - HG2 LYS+ 74 18.18 +/- 0.54 0.000% * 0.0390% (0.11 0.02 0.02) = 0.000% Distance limit 3.66 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 = 312.9: * T HA LYS+ 111 - HD2 LYS+ 111 2.98 +/- 0.21 99.964% * 99.5337% (1.00 6.21 312.87) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 11.76 +/- 0.37 0.031% * 0.2075% (0.65 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 17.73 +/- 0.57 0.003% * 0.0318% (0.10 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 21.26 +/- 1.41 0.001% * 0.0839% (0.26 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 19.35 +/- 0.55 0.001% * 0.0491% (0.15 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 25.94 +/- 1.26 0.000% * 0.0542% (0.17 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 38 28.18 +/- 0.64 0.000% * 0.0241% (0.08 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 38 31.14 +/- 0.38 0.000% * 0.0156% (0.05 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1399 (2.02, 1.69, 29.56 ppm): 48 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 312.9: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.24 +/- 0.44 89.532% * 97.0496% (1.00 6.62 312.87) = 99.996% kept QB GLU- 114 - HD2 LYS+ 111 4.83 +/- 0.65 1.349% * 0.1661% (0.57 0.02 5.94) = 0.003% HB3 GLU- 100 - QD LYS+ 38 4.62 +/- 1.54 8.264% * 0.0061% (0.02 0.02 0.02) = 0.001% HB2 GLN 17 - QD LYS+ 65 7.04 +/- 1.29 0.338% * 0.0445% (0.15 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 7.55 +/- 1.85 0.178% * 0.0390% (0.13 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 102 7.73 +/- 1.58 0.179% * 0.0213% (0.07 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 7.87 +/- 1.86 0.116% * 0.0185% (0.06 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.82 +/- 0.96 0.019% * 0.0445% (0.15 0.02 0.02) = 0.000% HB ILE 119 - HD2 LYS+ 111 12.61 +/- 0.74 0.003% * 0.0653% (0.22 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 12.44 +/- 1.13 0.006% * 0.0219% (0.07 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 14.76 +/- 1.25 0.001% * 0.0434% (0.15 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 38 15.07 +/- 1.78 0.002% * 0.0219% (0.07 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 13.16 +/- 0.70 0.003% * 0.0100% (0.03 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 19.54 +/- 1.51 0.000% * 0.0767% (0.26 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 102 18.13 +/- 1.43 0.000% * 0.0373% (0.13 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 102 16.16 +/- 1.32 0.001% * 0.0171% (0.06 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 17.06 +/- 0.53 0.001% * 0.0254% (0.09 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 20.93 +/- 1.17 0.000% * 0.0760% (0.26 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 16.96 +/- 1.12 0.001% * 0.0219% (0.07 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 20.64 +/- 1.35 0.000% * 0.0688% (0.23 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 26.38 +/- 0.69 0.000% * 0.2908% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 38 16.74 +/- 1.30 0.001% * 0.0192% (0.07 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 19.15 +/- 1.10 0.000% * 0.0373% (0.13 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 38 15.61 +/- 0.69 0.001% * 0.0107% (0.04 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.92 +/- 0.62 0.000% * 0.0449% (0.15 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 38 13.94 +/- 0.71 0.002% * 0.0049% (0.02 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 26.94 +/- 0.89 0.000% * 0.2545% (0.87 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 21.77 +/- 1.27 0.000% * 0.0665% (0.23 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 28.27 +/- 0.74 0.000% * 0.2908% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 16.69 +/- 1.16 0.001% * 0.0100% (0.03 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 38 16.64 +/- 0.78 0.001% * 0.0107% (0.04 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 26.12 +/- 0.43 0.000% * 0.1428% (0.49 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 23.91 +/- 0.86 0.000% * 0.0760% (0.26 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 38 16.81 +/- 1.58 0.001% * 0.0091% (0.03 0.02 0.02) = 0.000% HG2 PRO 68 - HD2 LYS+ 111 26.03 +/- 1.27 0.000% * 0.1206% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 102 21.31 +/- 1.98 0.000% * 0.0315% (0.11 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 102 19.46 +/- 1.29 0.000% * 0.0171% (0.06 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 38 20.26 +/- 0.79 0.000% * 0.0198% (0.07 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 38 20.93 +/- 0.93 0.000% * 0.0219% (0.07 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 28.57 +/- 1.14 0.000% * 0.1428% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 32.59 +/- 0.58 0.000% * 0.2631% (0.90 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 24.31 +/- 1.02 0.000% * 0.0403% (0.14 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 LYS+ 111 28.39 +/- 0.45 0.000% * 0.0816% (0.28 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 38 21.33 +/- 0.76 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 LYS+ 111 27.33 +/- 0.61 0.000% * 0.0653% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 22.84 +/- 0.77 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 38 26.90 +/- 0.82 0.000% * 0.0221% (0.08 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 38 22.54 +/- 0.56 0.000% * 0.0049% (0.02 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 2 structures by 0.04 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.86, support = 6.14, residual support = 297.4: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.89 +/- 0.07 24.055% * 91.4964% (1.00 6.21 312.87) = 85.084% kept O T HG2 LYS+ 38 - QD LYS+ 38 2.38 +/- 0.10 75.532% * 5.1085% (0.06 5.75 209.19) = 14.916% kept HG LEU 98 - QD LYS+ 102 7.90 +/- 1.37 0.103% * 0.0346% (0.12 0.02 1.32) = 0.000% T HG2 LYS+ 99 - QD LYS+ 38 6.79 +/- 0.71 0.179% * 0.0199% (0.07 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 102 9.33 +/- 0.83 0.025% * 0.0691% (0.23 0.02 1.23) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.49 +/- 0.26 0.037% * 0.0377% (0.13 0.02 1.32) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.74 +/- 0.45 0.009% * 0.0910% (0.31 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 12.10 +/- 1.68 0.007% * 0.0617% (0.21 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 12.97 +/- 0.64 0.003% * 0.1322% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 102 12.59 +/- 1.29 0.004% * 0.0764% (0.26 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 11.26 +/- 1.10 0.008% * 0.0346% (0.12 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.38 +/- 0.48 0.001% * 0.2141% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 11.48 +/- 0.55 0.006% * 0.0328% (0.11 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.45 +/- 0.67 0.001% * 0.2463% (0.84 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 13.38 +/- 0.46 0.002% * 0.0455% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.04 +/- 0.43 0.005% * 0.0220% (0.07 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 16.06 +/- 0.47 0.001% * 0.1006% (0.34 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.38 +/- 0.81 0.003% * 0.0256% (0.09 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 12.30 +/- 1.50 0.006% * 0.0099% (0.03 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 14.69 +/- 1.07 0.001% * 0.0263% (0.09 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.03 +/- 0.83 0.000% * 0.1669% (0.57 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 16.59 +/- 1.34 0.001% * 0.0436% (0.15 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 17.26 +/- 1.15 0.001% * 0.0560% (0.19 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.11 +/- 1.20 0.000% * 0.1322% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 18.05 +/- 1.04 0.000% * 0.0644% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 22.96 +/- 0.82 0.000% * 0.2722% (0.92 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 18.70 +/- 1.25 0.000% * 0.0712% (0.24 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 19.40 +/- 1.49 0.000% * 0.0771% (0.26 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 15.25 +/- 1.20 0.001% * 0.0126% (0.04 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 25.00 +/- 0.56 0.000% * 0.2644% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.38 +/- 0.52 0.001% * 0.0139% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.41 +/- 0.72 0.000% * 0.0405% (0.14 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.61 +/- 0.68 0.000% * 0.2922% (0.99 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.66 +/- 1.17 0.000% * 0.0448% (0.15 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 102 16.63 +/- 1.08 0.001% * 0.0119% (0.04 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.59 +/- 1.13 0.000% * 0.0417% (0.14 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.45 +/- 1.01 0.000% * 0.0203% (0.07 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 21.29 +/- 0.49 0.000% * 0.0452% (0.15 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.85 +/- 0.63 0.001% * 0.0070% (0.02 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 19.88 +/- 1.25 0.000% * 0.0238% (0.08 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.33 +/- 0.61 0.000% * 0.0154% (0.05 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 19.13 +/- 0.55 0.000% * 0.0185% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.13 +/- 0.81 0.000% * 0.0362% (0.12 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 20.51 +/- 0.32 0.000% * 0.0203% (0.07 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 19.97 +/- 0.40 0.000% * 0.0161% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.74 +/- 0.53 0.000% * 0.2361% (0.80 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 19.04 +/- 0.89 0.000% * 0.0099% (0.03 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.33 +/- 0.65 0.000% * 0.0205% (0.07 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 38 19.68 +/- 0.70 0.000% * 0.0076% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.43 +/- 0.84 0.000% * 0.0222% (0.08 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.20 +/- 0.32 0.000% * 0.0034% (0.01 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 38 25.05 +/- 0.51 0.000% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1401 (1.22, 1.69, 29.56 ppm): 32 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 312.9: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.81 +/- 0.16 98.814% * 98.1210% (1.00 5.40 312.87) = 99.999% kept HD2 LYS+ 112 - HD2 LYS+ 111 8.68 +/- 1.37 0.381% * 0.1364% (0.38 0.02 25.83) = 0.001% T HG3 LYS+ 99 - QD LYS+ 38 6.92 +/- 0.77 0.554% * 0.0093% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 102 8.91 +/- 0.84 0.122% * 0.0324% (0.09 0.02 1.23) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 15.78 +/- 0.56 0.003% * 0.3603% (0.99 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 102 13.98 +/- 1.26 0.008% * 0.0942% (0.26 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 38 10.95 +/- 0.83 0.034% * 0.0123% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.96 +/- 1.38 0.014% * 0.0209% (0.06 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.02 +/- 0.88 0.012% * 0.0229% (0.06 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.60 +/- 0.81 0.009% * 0.0250% (0.07 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 12.17 +/- 1.28 0.019% * 0.0110% (0.03 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 15.39 +/- 0.90 0.004% * 0.0426% (0.12 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 13.23 +/- 0.84 0.011% * 0.0112% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 20.51 +/- 0.52 0.001% * 0.1364% (0.38 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 102 17.09 +/- 0.93 0.002% * 0.0391% (0.11 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 20.62 +/- 1.44 0.001% * 0.0950% (0.26 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 16.04 +/- 1.36 0.003% * 0.0209% (0.06 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.74 +/- 0.49 0.001% * 0.0557% (0.15 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 21.21 +/- 0.50 0.001% * 0.0552% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 25.03 +/- 0.47 0.000% * 0.1240% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 102 20.68 +/- 1.17 0.001% * 0.0357% (0.10 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 26.45 +/- 0.58 0.000% * 0.1630% (0.45 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.75 +/- 0.55 0.000% * 0.1495% (0.41 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 19.13 +/- 0.69 0.001% * 0.0190% (0.05 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 21.38 +/- 0.90 0.001% * 0.0271% (0.07 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 102 20.96 +/- 1.40 0.001% * 0.0188% (0.05 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.37 +/- 1.36 0.002% * 0.0054% (0.01 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 102 24.45 +/- 1.47 0.000% * 0.0357% (0.10 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 28.08 +/- 0.42 0.000% * 0.0719% (0.20 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 22.16 +/- 0.67 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.24 +/- 0.71 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 38 29.26 +/- 0.95 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.13 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 = 312.9: * O T QE LYS+ 111 - HD2 LYS+ 111 2.25 +/- 0.09 99.995% * 98.9094% (1.00 4.97 312.87) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 14.38 +/- 0.33 0.002% * 0.3762% (0.95 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 17.02 +/- 1.22 0.001% * 0.0983% (0.25 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 16.73 +/- 0.56 0.001% * 0.0576% (0.14 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 16.32 +/- 1.19 0.001% * 0.0345% (0.09 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 19.83 +/- 1.31 0.000% * 0.1040% (0.26 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 18.56 +/- 1.25 0.000% * 0.0589% (0.15 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 19.44 +/- 0.55 0.000% * 0.0609% (0.15 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 24.81 +/- 0.70 0.000% * 0.2251% (0.57 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 38 18.90 +/- 0.72 0.000% * 0.0169% (0.04 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 38 22.25 +/- 0.38 0.000% * 0.0283% (0.07 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 38 26.68 +/- 0.97 0.000% * 0.0299% (0.08 0.02 0.02) = 0.000% Distance limit 3.00 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 = 312.9: * T HA LYS+ 111 - HD3 LYS+ 111 4.10 +/- 0.03 99.849% * 99.1911% (1.00 6.21 312.87) = 100.000% kept HA PRO 52 - HD3 LYS+ 111 12.56 +/- 0.33 0.123% * 0.2068% (0.65 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 17.73 +/- 0.57 0.016% * 0.0512% (0.16 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 19.35 +/- 0.55 0.009% * 0.0791% (0.25 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 27.21 +/- 0.81 0.001% * 0.2864% (0.90 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 27.17 +/- 0.76 0.001% * 0.1853% (0.58 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1406 (2.02, 1.64, 29.56 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 312.8: * O T HB2 LYS+ 111 - HD3 LYS+ 111 3.04 +/- 0.08 87.355% * 95.6875% (1.00 6.62 312.87) = 99.979% kept QB GLU- 114 - HD3 LYS+ 111 5.05 +/- 0.62 5.794% * 0.1638% (0.57 0.02 5.94) = 0.011% QB GLU- 15 - QD LYS+ 33 7.65 +/- 1.89 1.516% * 0.2569% (0.89 0.02 0.02) = 0.005% T HG3 GLN 30 - QD LYS+ 33 6.90 +/- 0.80 0.893% * 0.1262% (0.44 0.02 0.02) = 0.001% HB2 GLN 17 - QD LYS+ 65 7.04 +/- 1.29 1.200% * 0.0710% (0.25 0.02 0.02) = 0.001% HB2 GLN 30 - QD LYS+ 33 6.38 +/- 0.66 1.266% * 0.0577% (0.20 0.02 0.02) = 0.001% HB3 PRO 68 - QD LYS+ 65 7.55 +/- 1.85 0.832% * 0.0621% (0.21 0.02 0.02) = 0.001% HB ILE 19 - QD LYS+ 33 8.07 +/- 0.97 0.355% * 0.1262% (0.44 0.02 0.02) = 0.001% HG2 PRO 68 - QD LYS+ 65 7.87 +/- 1.86 0.551% * 0.0294% (0.10 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.82 +/- 0.96 0.095% * 0.0710% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 12.75 +/- 1.25 0.020% * 0.2569% (0.89 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 13.08 +/- 1.61 0.019% * 0.2325% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 13.39 +/- 1.62 0.015% * 0.2249% (0.78 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 33 12.84 +/- 1.05 0.018% * 0.0721% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 33 14.48 +/- 1.38 0.009% * 0.1066% (0.37 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 12.44 +/- 1.13 0.022% * 0.0349% (0.12 0.02 0.02) = 0.000% HB ILE 119 - HD3 LYS+ 111 13.69 +/- 0.48 0.011% * 0.0644% (0.22 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 13.16 +/- 0.70 0.014% * 0.0159% (0.06 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 17.06 +/- 0.53 0.003% * 0.0405% (0.14 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 16.96 +/- 1.12 0.003% * 0.0349% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 21.96 +/- 0.83 0.001% * 0.1468% (0.51 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.92 +/- 0.62 0.001% * 0.0716% (0.25 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 16.69 +/- 1.16 0.004% * 0.0159% (0.06 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 26.80 +/- 0.81 0.000% * 0.2592% (0.90 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 27.18 +/- 0.64 0.000% * 0.2867% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 27.82 +/- 0.74 0.000% * 0.2509% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 28.87 +/- 0.79 0.000% * 0.2867% (0.99 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 33 22.65 +/- 1.32 0.001% * 0.0577% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 26.53 +/- 0.47 0.000% * 0.1408% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HD3 LYS+ 111 26.92 +/- 1.08 0.000% * 0.1189% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 24.31 +/- 1.02 0.000% * 0.0642% (0.22 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 28.73 +/- 1.13 0.000% * 0.1408% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 32.42 +/- 0.62 0.000% * 0.2594% (0.90 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 LYS+ 111 28.21 +/- 0.61 0.000% * 0.0804% (0.28 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 LYS+ 111 27.45 +/- 0.66 0.000% * 0.0644% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 22.84 +/- 0.77 0.000% * 0.0199% (0.07 0.02 0.02) = 0.000% Distance limit 4.61 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 = 312.9: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.28 +/- 0.02 99.858% * 94.7793% (1.00 6.21 312.87) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 8.60 +/- 0.63 0.041% * 0.2713% (0.89 0.02 0.67) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 9.49 +/- 0.33 0.019% * 0.2192% (0.72 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.49 +/- 0.26 0.038% * 0.0632% (0.21 0.02 1.32) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 11.69 +/- 0.89 0.006% * 0.2455% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.25 +/- 0.44 0.007% * 0.0943% (0.31 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 12.19 +/- 0.63 0.005% * 0.1369% (0.45 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.13 +/- 1.12 0.003% * 0.1227% (0.40 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 11.48 +/- 0.55 0.006% * 0.0549% (0.18 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 16.13 +/- 1.28 0.001% * 0.2286% (0.75 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 15.92 +/- 0.49 0.001% * 0.2218% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 16.68 +/- 0.80 0.001% * 0.2527% (0.83 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 16.05 +/- 0.83 0.001% * 0.1987% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 17.27 +/- 0.67 0.001% * 0.2551% (0.84 0.02 0.02) = 0.000% QG2 THR 77 - HD3 LYS+ 111 13.33 +/- 0.41 0.003% * 0.0471% (0.15 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.38 +/- 0.81 0.003% * 0.0428% (0.14 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 15.70 +/- 0.48 0.001% * 0.1042% (0.34 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 18.04 +/- 1.75 0.000% * 0.1550% (0.51 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.42 +/- 0.59 0.001% * 0.0934% (0.31 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 18.81 +/- 0.32 0.000% * 0.1227% (0.40 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 19.93 +/- 1.13 0.000% * 0.1369% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 20.66 +/- 0.61 0.000% * 0.1729% (0.57 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 22.77 +/- 0.91 0.000% * 0.2820% (0.92 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.38 +/- 0.52 0.001% * 0.0233% (0.08 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.41 +/- 0.72 0.000% * 0.0678% (0.22 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 33 17.44 +/- 0.48 0.001% * 0.0422% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 25.06 +/- 0.54 0.000% * 0.2739% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.66 +/- 1.17 0.000% * 0.0749% (0.25 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.59 +/- 1.13 0.000% * 0.0698% (0.23 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.45 +/- 1.01 0.000% * 0.0339% (0.11 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 21.71 +/- 0.85 0.000% * 0.0845% (0.28 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 21.29 +/- 0.49 0.000% * 0.0756% (0.25 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 15.85 +/- 0.63 0.001% * 0.0117% (0.04 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 27.45 +/- 0.72 0.000% * 0.3027% (0.99 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.33 +/- 0.61 0.000% * 0.0258% (0.08 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 27.19 +/- 0.72 0.000% * 0.2737% (0.90 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 22.13 +/- 0.81 0.000% * 0.0605% (0.20 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 20.51 +/- 0.32 0.000% * 0.0339% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 31.72 +/- 0.73 0.000% * 0.2446% (0.80 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1408 (1.22, 1.64, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 312.8: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.92 +/- 0.03 91.442% * 97.1649% (1.00 5.40 312.87) = 99.987% kept HB3 LEU 71 - QD LYS+ 33 5.48 +/- 1.24 3.863% * 0.1446% (0.40 0.02 0.02) = 0.006% HG LEU 71 - QD LYS+ 33 5.45 +/- 1.16 4.085% * 0.1326% (0.37 0.02 0.02) = 0.006% HG13 ILE 19 - QD LYS+ 33 7.92 +/- 1.31 0.409% * 0.0638% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD3 LYS+ 111 10.19 +/- 1.34 0.104% * 0.1351% (0.38 0.02 25.83) = 0.000% HG3 LYS+ 99 - QD LYS+ 33 12.73 +/- 1.17 0.016% * 0.1100% (0.31 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 15.24 +/- 0.61 0.005% * 0.3568% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.96 +/- 1.38 0.016% * 0.0334% (0.09 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 33 15.41 +/- 0.83 0.004% * 0.1211% (0.34 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.02 +/- 0.88 0.013% * 0.0366% (0.10 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 12.17 +/- 1.28 0.022% * 0.0176% (0.05 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.60 +/- 0.81 0.010% * 0.0400% (0.11 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 19.52 +/- 0.50 0.001% * 0.3197% (0.89 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 16.04 +/- 1.36 0.004% * 0.0334% (0.09 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD3 LYS+ 111 20.93 +/- 0.53 0.001% * 0.1351% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.74 +/- 0.49 0.001% * 0.0891% (0.25 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 21.21 +/- 0.50 0.001% * 0.0883% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 27.50 +/- 0.74 0.000% * 0.3226% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 19.13 +/- 0.69 0.001% * 0.0304% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD3 LYS+ 111 25.05 +/- 0.57 0.000% * 0.1228% (0.34 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 26.78 +/- 0.53 0.000% * 0.1614% (0.45 0.02 0.02) = 0.000% HG LEU 71 - HD3 LYS+ 111 27.12 +/- 0.53 0.000% * 0.1480% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 33 27.51 +/- 1.53 0.000% * 0.1211% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 LYS+ 111 28.56 +/- 0.42 0.000% * 0.0712% (0.20 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.01 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 = 312.9: * O T QE LYS+ 111 - HD3 LYS+ 111 2.53 +/- 0.09 99.979% * 98.2676% (1.00 4.97 312.87) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 11.44 +/- 0.85 0.014% * 0.2004% (0.51 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 14.42 +/- 0.38 0.003% * 0.3737% (0.95 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 18.63 +/- 0.55 0.001% * 0.3349% (0.85 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 16.73 +/- 0.56 0.001% * 0.0925% (0.23 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 16.32 +/- 1.19 0.002% * 0.0554% (0.14 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 19.44 +/- 0.55 0.000% * 0.0978% (0.25 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 26.18 +/- 0.67 0.000% * 0.3540% (0.90 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 24.96 +/- 0.69 0.000% * 0.2237% (0.57 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1412 (4.53, 3.06, 42.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 312.9: * T HA LYS+ 111 - QE LYS+ 111 2.73 +/- 0.28 99.927% * 99.7705% (1.00 5.62 312.87) = 100.000% kept HA PRO 52 - QE LYS+ 111 9.36 +/- 0.47 0.073% * 0.2295% (0.65 0.02 0.02) = 0.000% Distance limit 3.41 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 = 312.8: * T HB2 LYS+ 111 - QE LYS+ 111 3.48 +/- 0.54 93.725% * 97.9233% (1.00 6.06 312.87) = 99.988% kept QB GLU- 114 - QE LYS+ 111 5.65 +/- 0.85 6.210% * 0.1831% (0.57 0.02 5.94) = 0.012% HB ILE 119 - QE LYS+ 111 12.30 +/- 0.84 0.058% * 0.0720% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - QE LYS+ 111 23.72 +/- 0.69 0.001% * 0.3206% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 24.83 +/- 0.78 0.001% * 0.2806% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 25.67 +/- 0.69 0.001% * 0.3206% (0.99 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 23.64 +/- 0.48 0.001% * 0.1574% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - QE LYS+ 111 24.08 +/- 0.91 0.001% * 0.1330% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 25.84 +/- 0.97 0.001% * 0.1574% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 29.21 +/- 0.61 0.000% * 0.2901% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - QE LYS+ 111 24.84 +/- 0.58 0.001% * 0.0720% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - QE LYS+ 111 26.52 +/- 0.74 0.001% * 0.0899% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.06 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 312.9: * O T HG2 LYS+ 111 - QE LYS+ 111 3.02 +/- 0.08 99.781% * 97.4221% (1.00 5.62 312.87) = 100.000% kept HB3 PRO 93 - QE LYS+ 111 9.35 +/- 0.47 0.122% * 0.1069% (0.31 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 11.78 +/- 0.58 0.030% * 0.1553% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 14.07 +/- 0.49 0.010% * 0.2516% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - QE LYS+ 111 15.30 +/- 0.76 0.007% * 0.2894% (0.84 0.02 0.02) = 0.000% QG2 THR 77 - QE LYS+ 111 11.53 +/- 0.56 0.034% * 0.0535% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 111 14.15 +/- 0.59 0.010% * 0.1182% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 20.34 +/- 0.99 0.001% * 0.3198% (0.92 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 18.95 +/- 0.76 0.002% * 0.1962% (0.57 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 18.88 +/- 0.92 0.002% * 0.1553% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 23.50 +/- 0.63 0.000% * 0.3107% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 25.25 +/- 0.70 0.000% * 0.3434% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 29.41 +/- 0.81 0.000% * 0.2774% (0.80 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 312.9: * O T HG3 LYS+ 111 - QE LYS+ 111 2.06 +/- 0.22 99.802% * 98.8592% (1.00 5.44 312.87) = 100.000% kept HD2 LYS+ 112 - QE LYS+ 111 7.66 +/- 1.34 0.196% * 0.1363% (0.38 0.02 25.83) = 0.000% HG12 ILE 89 - QE LYS+ 111 14.26 +/- 0.66 0.001% * 0.3601% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QE LYS+ 111 18.18 +/- 0.54 0.000% * 0.1363% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 111 23.57 +/- 0.76 0.000% * 0.1239% (0.34 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 24.34 +/- 0.58 0.000% * 0.1629% (0.45 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 111 24.45 +/- 0.59 0.000% * 0.1494% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 111 25.37 +/- 0.46 0.000% * 0.0719% (0.20 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1416 (1.69, 3.06, 42.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 312.9: * O T HD2 LYS+ 111 - QE LYS+ 111 2.25 +/- 0.09 99.907% * 97.4907% (1.00 4.97 312.87) = 100.000% kept HB3 MET 92 - QE LYS+ 111 8.02 +/- 1.18 0.063% * 0.3842% (0.98 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 111 9.17 +/- 0.46 0.023% * 0.3400% (0.87 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 11.94 +/- 0.81 0.005% * 0.2846% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 17.55 +/- 0.79 0.001% * 0.3515% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 19.83 +/- 1.31 0.000% * 0.2692% (0.69 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 19.93 +/- 0.69 0.000% * 0.2692% (0.69 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 21.50 +/- 0.99 0.000% * 0.3515% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 19.44 +/- 0.55 0.000% * 0.0605% (0.15 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.83 +/- 0.66 0.000% * 0.0776% (0.20 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 111 26.68 +/- 0.97 0.000% * 0.1210% (0.31 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1417 (1.64, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 312.9: * O T HD3 LYS+ 111 - QE LYS+ 111 2.53 +/- 0.09 99.982% * 98.2804% (1.00 4.97 312.87) = 100.000% kept QB ALA 57 - QE LYS+ 111 11.48 +/- 0.29 0.012% * 0.3942% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 111 14.11 +/- 0.96 0.004% * 0.1099% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 17.69 +/- 0.98 0.001% * 0.3300% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 18.59 +/- 1.20 0.001% * 0.3544% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 19.44 +/- 0.55 0.000% * 0.0985% (0.25 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 26.18 +/- 0.67 0.000% * 0.3544% (0.90 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.83 +/- 0.66 0.000% * 0.0782% (0.20 0.02 0.02) = 0.000% Distance limit 2.83 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 = 235.1: * O T HB2 LYS+ 112 - HA LYS+ 112 2.97 +/- 0.04 99.782% * 97.3317% (1.00 6.00 235.13) = 100.000% kept HB3 PRO 93 - HA LYS+ 112 8.68 +/- 0.35 0.167% * 0.1579% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 14.43 +/- 0.40 0.008% * 0.3180% (0.98 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 112 11.88 +/- 0.50 0.025% * 0.0501% (0.15 0.02 0.02) = 0.000% T HB VAL 42 - HA LYS+ 112 16.01 +/- 0.41 0.004% * 0.3069% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 17.09 +/- 0.78 0.003% * 0.3069% (0.95 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 16.44 +/- 0.38 0.003% * 0.1455% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 20.38 +/- 0.42 0.001% * 0.3180% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 112 16.71 +/- 0.45 0.003% * 0.0809% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 112 18.98 +/- 1.00 0.002% * 0.1107% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 112 18.24 +/- 0.36 0.002% * 0.0902% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 24.40 +/- 0.96 0.000% * 0.3216% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 28.14 +/- 0.57 0.000% * 0.2910% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 29.56 +/- 1.48 0.000% * 0.1707% (0.53 0.02 0.02) = 0.000% Distance limit 3.29 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 = 235.1: * O T HG2 LYS+ 112 - HA LYS+ 112 2.46 +/- 0.60 99.960% * 99.4886% (1.00 6.08 235.13) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 11.47 +/- 0.31 0.021% * 0.2736% (0.84 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 11.97 +/- 0.47 0.019% * 0.2378% (0.73 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.01 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 235.1: * O T HG3 LYS+ 112 - HA LYS+ 112 3.24 +/- 0.35 99.780% * 99.3121% (1.00 5.76 235.13) = 100.000% kept HG LEU 63 - HA LYS+ 112 11.20 +/- 1.20 0.078% * 0.2634% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HA LYS+ 112 9.96 +/- 0.52 0.136% * 0.1294% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HA LYS+ 112 17.38 +/- 0.26 0.005% * 0.0860% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 22.77 +/- 0.31 0.001% * 0.2091% (0.61 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.796, support = 6.16, residual support = 235.1: O T HB3 LYS+ 112 - HA LYS+ 112 2.68 +/- 0.13 87.459% * 46.4945% (0.76 6.27 235.13) = 86.494% kept * T HD2 LYS+ 112 - HA LYS+ 112 3.96 +/- 0.53 11.974% * 53.0250% (1.00 5.46 235.13) = 13.505% kept HG3 LYS+ 111 - HA LYS+ 112 6.45 +/- 0.46 0.529% * 0.0728% (0.38 0.02 25.83) = 0.001% QG2 THR 94 - HA LYS+ 112 9.92 +/- 0.37 0.036% * 0.1554% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 112 16.66 +/- 0.47 0.002% * 0.0599% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 23.01 +/- 0.54 0.000% * 0.1923% (0.99 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1424 (3.46, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 235.1: * O T HA LYS+ 112 - HB2 LYS+ 112 2.97 +/- 0.04 99.740% * 98.7855% (1.00 6.00 235.13) = 99.999% kept HB2 HIS 122 - HB VAL 42 8.38 +/- 0.71 0.232% * 0.2490% (0.76 0.02 0.02) = 0.001% HB THR 46 - HB VAL 42 12.63 +/- 0.55 0.017% * 0.1796% (0.55 0.02 0.02) = 0.000% T HA LYS+ 112 - HB VAL 42 16.01 +/- 0.41 0.004% * 0.2776% (0.84 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 16.18 +/- 0.45 0.004% * 0.2130% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 17.32 +/- 0.27 0.003% * 0.2953% (0.90 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.804, support = 5.07, residual support = 138.1: O T QG1 VAL 42 - HB VAL 42 2.13 +/- 0.01 81.691% * 30.4179% (0.70 4.22 88.85) = 66.312% kept * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.75 +/- 0.13 18.305% * 68.9647% (1.00 6.74 235.13) = 33.688% kept T QB ALA 47 - HB2 LYS+ 112 12.54 +/- 0.63 0.002% * 0.1486% (0.73 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 13.87 +/- 0.34 0.001% * 0.1709% (0.84 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 14.97 +/- 0.27 0.001% * 0.1253% (0.61 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 17.16 +/- 1.09 0.000% * 0.1725% (0.84 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1427 (1.05, 1.37, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 235.1: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.38 +/- 0.20 99.353% * 98.4551% (1.00 5.76 235.13) = 99.999% kept HG LEU 63 - HB VAL 42 6.39 +/- 1.11 0.566% * 0.2202% (0.64 0.02 0.02) = 0.001% HB2 LEU 104 - HB VAL 42 8.58 +/- 0.55 0.059% * 0.0718% (0.21 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 LYS+ 112 11.21 +/- 0.62 0.011% * 0.1283% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 112 14.01 +/- 1.25 0.003% * 0.2612% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HB VAL 42 12.71 +/- 0.79 0.005% * 0.1081% (0.32 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 14.36 +/- 0.39 0.002% * 0.1747% (0.51 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 18.16 +/- 0.63 0.001% * 0.2881% (0.84 0.02 0.02) = 0.000% HB2 LEU 104 - HB2 LYS+ 112 20.13 +/- 0.21 0.000% * 0.0852% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 24.59 +/- 0.38 0.000% * 0.2073% (0.61 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1428 (1.20, 1.37, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 6.96, residual support = 235.1: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 97.788% * 97.4186% (0.76 6.96 235.13) = 99.992% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 3.58 +/- 0.46 2.130% * 0.3661% (1.00 0.02 235.13) = 0.008% HG3 LYS+ 111 - HB2 LYS+ 112 6.38 +/- 0.46 0.053% * 0.1374% (0.38 0.02 25.83) = 0.000% HB3 LEU 71 - HB VAL 42 7.12 +/- 0.43 0.023% * 0.3059% (0.84 0.02 2.28) = 0.000% QG2 THR 94 - HB VAL 42 9.55 +/- 0.24 0.004% * 0.2472% (0.68 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 11.64 +/- 0.39 0.001% * 0.2932% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HB VAL 42 13.60 +/- 0.23 0.000% * 0.0953% (0.26 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 18.25 +/- 1.05 0.000% * 0.3087% (0.84 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 18.40 +/- 0.45 0.000% * 0.2359% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 42 18.38 +/- 0.40 0.000% * 0.1158% (0.32 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 112 18.52 +/- 0.53 0.000% * 0.1130% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 25.89 +/- 0.58 0.000% * 0.3629% (0.99 0.02 0.02) = 0.000% Reference assignment eliminated. Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.46, 0.36, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 235.1: * O T HA LYS+ 112 - HG2 LYS+ 112 2.46 +/- 0.60 99.993% * 99.4944% (1.00 6.08 235.13) = 100.000% kept HB THR 46 - HG2 LYS+ 112 14.14 +/- 0.61 0.005% * 0.2119% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HG2 LYS+ 112 16.02 +/- 0.97 0.002% * 0.2937% (0.90 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1430 (1.37, 0.36, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 235.1: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.75 +/- 0.13 99.851% * 97.6176% (1.00 6.74 235.13) = 100.000% kept HB3 PRO 93 - HG2 LYS+ 112 8.71 +/- 0.74 0.122% * 0.1410% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 16.44 +/- 0.95 0.003% * 0.2839% (0.98 0.02 0.02) = 0.000% HB3 ASP- 44 - HG2 LYS+ 112 12.44 +/- 1.02 0.015% * 0.0447% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 17.01 +/- 1.08 0.002% * 0.2740% (0.95 0.02 0.02) = 0.000% T HB VAL 42 - HG2 LYS+ 112 17.16 +/- 1.09 0.002% * 0.2740% (0.95 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 16.89 +/- 0.66 0.002% * 0.1299% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 20.98 +/- 0.74 0.001% * 0.2839% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 112 17.93 +/- 0.76 0.001% * 0.0722% (0.25 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 112 19.74 +/- 0.95 0.001% * 0.0805% (0.28 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 112 20.62 +/- 1.34 0.001% * 0.0988% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 26.44 +/- 1.14 0.000% * 0.2871% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 29.20 +/- 1.05 0.000% * 0.2598% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 29.72 +/- 1.51 0.000% * 0.1524% (0.53 0.02 0.02) = 0.000% Distance limit 3.67 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 = 235.1: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.997% * 99.4317% (1.00 6.98 235.13) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 12.18 +/- 1.66 0.001% * 0.2177% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HG2 LYS+ 112 11.30 +/- 0.59 0.001% * 0.1069% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HG2 LYS+ 112 19.35 +/- 1.00 0.000% * 0.0710% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 23.42 +/- 0.68 0.000% * 0.1728% (0.61 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.885, support = 6.62, residual support = 235.1: * O T HD2 LYS+ 112 - HG2 LYS+ 112 2.92 +/- 0.19 45.112% * 55.6277% (1.00 6.51 235.13) = 51.085% kept O T HB3 LYS+ 112 - HG2 LYS+ 112 2.81 +/- 0.26 54.675% * 43.9490% (0.76 6.73 235.13) = 48.915% kept HG3 LYS+ 111 - HG2 LYS+ 112 7.36 +/- 0.45 0.192% * 0.0642% (0.38 0.02 25.83) = 0.000% QG2 THR 94 - HG2 LYS+ 112 10.98 +/- 0.79 0.019% * 0.1369% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HG2 LYS+ 112 17.70 +/- 0.85 0.001% * 0.0528% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 24.04 +/- 1.06 0.000% * 0.1695% (0.99 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1434 (3.46, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 235.1: * O T HA LYS+ 112 - HG3 LYS+ 112 3.24 +/- 0.35 99.982% * 99.4670% (1.00 5.76 235.13) = 100.000% kept HB THR 46 - HG3 LYS+ 112 14.64 +/- 0.67 0.013% * 0.2234% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 17.06 +/- 0.59 0.005% * 0.3096% (0.90 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.37, 1.05, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 235.1: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.38 +/- 0.20 99.929% * 97.2245% (1.00 5.76 235.13) = 100.000% kept HB3 PRO 93 - HG3 LYS+ 112 9.21 +/- 0.79 0.062% * 0.1643% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 17.29 +/- 0.65 0.001% * 0.3308% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 112 17.80 +/- 1.04 0.001% * 0.3192% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 112 13.32 +/- 0.79 0.004% * 0.0521% (0.15 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 18.16 +/- 0.63 0.001% * 0.3192% (0.95 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 17.29 +/- 0.72 0.001% * 0.1513% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 21.82 +/- 0.66 0.000% * 0.3308% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 112 18.70 +/- 0.57 0.000% * 0.0842% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 112 21.55 +/- 1.25 0.000% * 0.1151% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 112 20.58 +/- 0.52 0.000% * 0.0938% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 27.33 +/- 1.14 0.000% * 0.3345% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 30.18 +/- 0.87 0.000% * 0.3027% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 30.44 +/- 1.51 0.000% * 0.1776% (0.53 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1436 (0.36, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 235.1: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.998% * 99.5547% (1.00 6.98 235.13) = 100.000% kept QB ALA 47 - HG3 LYS+ 112 11.46 +/- 0.69 0.001% * 0.2071% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HG3 LYS+ 112 13.30 +/- 0.52 0.001% * 0.2382% (0.84 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1437 (1.05, 1.05, 25.56 ppm): 1 diagonal assignment: * HG3 LYS+ 112 - HG3 LYS+ 112 (1.00) kept Peak 1438 (1.20, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.939, support = 5.83, residual support = 235.1: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.39 +/- 0.11 72.844% * 51.3804% (1.00 5.50 235.13) = 74.204% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.83 +/- 0.11 27.018% * 48.1573% (0.76 6.75 235.13) = 25.796% kept HG3 LYS+ 111 - HG3 LYS+ 112 7.33 +/- 0.74 0.131% * 0.0701% (0.38 0.02 25.83) = 0.000% QG2 THR 94 - HG3 LYS+ 112 11.53 +/- 0.61 0.007% * 0.1495% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 112 18.29 +/- 0.78 0.000% * 0.0576% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 25.03 +/- 0.81 0.000% * 0.1851% (0.99 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1439 (3.46, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.46, residual support = 235.1: * T HA LYS+ 112 - HD2 LYS+ 112 3.96 +/- 0.53 99.946% * 99.4382% (1.00 5.46 235.13) = 100.000% kept HB THR 46 - HD2 LYS+ 112 15.53 +/- 1.13 0.032% * 0.2354% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HD2 LYS+ 112 16.47 +/- 1.07 0.023% * 0.3264% (0.90 0.02 0.02) = 0.000% Distance limit 4.99 A violated in 0 structures by 0.00 A, kept. Peak 1440 (1.37, 1.20, 29.98 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.16, residual support = 235.1: * O T HB2 LYS+ 112 - HD2 LYS+ 112 3.58 +/- 0.46 99.565% * 97.3989% (1.00 6.16 235.13) = 99.999% kept HB3 PRO 93 - HD2 LYS+ 112 10.42 +/- 1.10 0.333% * 0.1539% (0.49 0.02 0.02) = 0.001% HG3 LYS+ 65 - HD2 LYS+ 112 17.22 +/- 1.27 0.011% * 0.2992% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 17.92 +/- 0.87 0.008% * 0.3100% (0.98 0.02 0.02) = 0.000% T HB VAL 42 - HD2 LYS+ 112 18.25 +/- 1.05 0.008% * 0.2992% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 112 13.79 +/- 1.01 0.048% * 0.0488% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 18.39 +/- 1.11 0.008% * 0.1418% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 22.33 +/- 1.04 0.002% * 0.3100% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 112 17.86 +/- 0.88 0.008% * 0.0789% (0.25 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 112 20.99 +/- 0.75 0.003% * 0.0879% (0.28 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 112 22.01 +/- 1.33 0.003% * 0.1079% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 27.72 +/- 1.25 0.001% * 0.3135% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 30.29 +/- 1.21 0.000% * 0.2836% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 30.20 +/- 1.72 0.000% * 0.1664% (0.53 0.02 0.02) = 0.000% Distance limit 4.79 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 = 6.51, residual support = 235.1: * O T HG2 LYS+ 112 - HD2 LYS+ 112 2.92 +/- 0.19 99.970% * 99.5224% (1.00 6.51 235.13) = 100.000% kept QB ALA 47 - HD2 LYS+ 112 12.65 +/- 1.01 0.018% * 0.2221% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HD2 LYS+ 112 13.46 +/- 0.82 0.012% * 0.2555% (0.84 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.05, 1.20, 29.98 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.5, residual support = 235.1: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.39 +/- 0.11 99.988% * 99.2801% (1.00 5.50 235.13) = 100.000% kept HG LEU 63 - HD2 LYS+ 112 12.88 +/- 1.21 0.005% * 0.2757% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HD2 LYS+ 112 12.69 +/- 1.29 0.007% * 0.1354% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HD2 LYS+ 112 20.45 +/- 0.73 0.000% * 0.0900% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HD2 LYS+ 112 24.81 +/- 0.92 0.000% * 0.2188% (0.61 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.01 A, kept. Peak 1443 (1.20, 1.20, 29.98 ppm): 1 diagonal assignment: * HD2 LYS+ 112 - HD2 LYS+ 112 (1.00) kept Peak 1444 (4.37, 4.37, 57.38 ppm): 1 diagonal assignment: * HA ASP- 113 - HA ASP- 113 (1.00) kept Peak 1445 (2.68, 4.37, 57.38 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.0, residual support = 13.6: * O T QB ASP- 113 - HA ASP- 113 2.50 +/- 0.07 100.000% *100.0000% (1.00 2.00 13.57) = 100.000% kept Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 1446 (4.37, 2.68, 39.79 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 13.6: * O T HA ASP- 113 - QB ASP- 113 2.50 +/- 0.07 99.965% * 96.8416% (1.00 2.00 13.57) = 100.000% kept HA ILE 56 - QB ASP- 113 10.03 +/- 0.19 0.024% * 0.6265% (0.65 0.02 0.02) = 0.000% T HA PHE 59 - QB ASP- 113 11.91 +/- 0.35 0.009% * 0.5483% (0.57 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 16.03 +/- 0.37 0.001% * 0.5095% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 21.07 +/- 0.25 0.000% * 0.8089% (0.84 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 26.25 +/- 0.42 0.000% * 0.6652% (0.69 0.02 0.02) = 0.000% Distance limit 3.11 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 = 0.908, support = 3.2, residual support = 51.6: * O T QB GLU- 114 - HA GLU- 114 2.31 +/- 0.09 69.796% * 79.6566% (0.97 3.00 39.15) = 93.417% kept O T HB2 LEU 115 - HA LEU 115 2.75 +/- 0.15 25.517% * 15.3031% (0.09 6.11 229.27) = 6.561% kept T QB GLU- 114 - HA LEU 115 3.95 +/- 0.18 2.935% * 0.2444% (0.44 0.02 15.56) = 0.012% HB2 LYS+ 111 - HA GLU- 114 4.67 +/- 0.45 1.200% * 0.3996% (0.73 0.02 5.94) = 0.008% T HB2 LEU 115 - HA GLU- 114 5.61 +/- 0.08 0.344% * 0.1089% (0.20 0.02 15.56) = 0.001% HB2 LYS+ 111 - HA LEU 115 6.24 +/- 0.48 0.195% * 0.1839% (0.33 0.02 0.02) = 0.001% HG3 PRO 58 - HA LEU 115 10.58 +/- 0.75 0.009% * 0.0564% (0.10 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 14.14 +/- 0.67 0.001% * 0.1225% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 17.89 +/- 1.14 0.000% * 0.2197% (0.40 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 21.76 +/- 1.40 0.000% * 0.4773% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 19.67 +/- 0.47 0.000% * 0.2338% (0.42 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 19.74 +/- 0.56 0.000% * 0.2028% (0.37 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 23.93 +/- 0.50 0.000% * 0.5080% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.87 +/- 0.78 0.000% * 0.1041% (0.19 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 21.51 +/- 0.76 0.000% * 0.2028% (0.37 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 24.46 +/- 0.56 0.000% * 0.4406% (0.80 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 25.44 +/- 0.82 0.000% * 0.4406% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 114 22.89 +/- 1.04 0.000% * 0.2262% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 31.53 +/- 0.46 0.000% * 0.5205% (0.95 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 28.38 +/- 0.29 0.000% * 0.2396% (0.44 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 22.64 +/- 1.00 0.000% * 0.0343% (0.06 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 114 26.44 +/- 1.07 0.000% * 0.0745% (0.14 0.02 0.02) = 0.000% Distance limit 2.67 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 = 0.972, support = 3.36, residual support = 38.0: * O T QG GLU- 114 - HA GLU- 114 2.85 +/- 0.28 92.415% * 60.7053% (1.00 3.31 39.15) = 95.266% kept T QG GLU- 114 - HA LEU 115 5.27 +/- 0.80 7.557% * 36.8860% (0.46 4.37 15.56) = 4.733% kept HG2 MET 92 - HA GLU- 114 14.79 +/- 1.29 0.006% * 0.3665% (1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA LEU 115 13.41 +/- 1.15 0.011% * 0.1687% (0.46 0.02 0.02) = 0.000% HG2 PRO 52 - HA LEU 115 14.07 +/- 0.71 0.008% * 0.1161% (0.32 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 114 16.00 +/- 0.75 0.003% * 0.2523% (0.69 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 21.88 +/- 0.60 0.000% * 0.1657% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 25.11 +/- 0.67 0.000% * 0.3601% (0.98 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 31.29 +/- 0.78 0.000% * 0.3665% (1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 28.34 +/- 0.88 0.000% * 0.1687% (0.46 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 32.94 +/- 0.42 0.000% * 0.1788% (0.49 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 29.95 +/- 0.31 0.000% * 0.0823% (0.22 0.02 0.02) = 0.000% QB MET 11 - HA GLU- 114 34.78 +/- 2.42 0.000% * 0.1253% (0.34 0.02 0.02) = 0.000% QB MET 11 - HA LEU 115 30.94 +/- 2.26 0.000% * 0.0577% (0.16 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.953, support = 3.05, residual support = 38.2: * O T HA GLU- 114 - QB GLU- 114 2.31 +/- 0.09 95.863% * 49.8505% (0.97 3.00 39.15) = 95.946% kept T HA LEU 115 - QB GLU- 114 3.95 +/- 0.18 4.126% * 48.9347% (0.66 4.29 15.56) = 4.054% kept HA CYS 53 - QB GLU- 114 11.14 +/- 0.53 0.009% * 0.0658% (0.19 0.02 0.02) = 0.000% HA1 GLY 101 - QB GLU- 114 18.34 +/- 0.64 0.000% * 0.3207% (0.93 0.02 0.02) = 0.000% T HA ARG+ 54 - QB GLU- 114 14.35 +/- 0.51 0.002% * 0.0582% (0.17 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 21.19 +/- 0.41 0.000% * 0.2776% (0.81 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 20.91 +/- 0.55 0.000% * 0.2150% (0.62 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 24.53 +/- 0.50 0.000% * 0.2776% (0.81 0.02 0.02) = 0.000% Distance limit 2.92 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 = 3.42, residual support = 39.1: * O T QG GLU- 114 - QB GLU- 114 2.09 +/- 0.04 99.993% * 97.4334% (0.96 3.42 39.15) = 100.000% kept HG2 MET 92 - QB GLU- 114 11.24 +/- 1.19 0.005% * 0.5703% (0.96 0.02 0.02) = 0.000% HG2 PRO 52 - QB GLU- 114 12.51 +/- 0.87 0.002% * 0.3926% (0.66 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 20.34 +/- 0.68 0.000% * 0.5602% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 26.98 +/- 0.77 0.000% * 0.5703% (0.96 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 27.51 +/- 0.49 0.000% * 0.2782% (0.47 0.02 0.02) = 0.000% QB MET 11 - QB GLU- 114 30.40 +/- 2.31 0.000% * 0.1950% (0.33 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1454 (4.14, 2.31, 37.32 ppm): 8 chemical-shift based assignments, quality = 0.976, support = 3.39, residual support = 37.5: * O T HA GLU- 114 - QG GLU- 114 2.85 +/- 0.28 92.410% * 51.8402% (1.00 3.31 39.15) = 93.097% kept T HA LEU 115 - QG GLU- 114 5.27 +/- 0.80 7.555% * 47.0156% (0.69 4.37 15.56) = 6.903% kept HA CYS 53 - QG GLU- 114 11.51 +/- 0.70 0.027% * 0.0619% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - QG GLU- 114 14.60 +/- 0.76 0.006% * 0.0548% (0.17 0.02 0.02) = 0.000% HA1 GLY 101 - QG GLU- 114 19.76 +/- 0.48 0.001% * 0.3021% (0.96 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 22.81 +/- 0.59 0.000% * 0.2614% (0.83 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 22.18 +/- 0.67 0.000% * 0.2025% (0.65 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 25.77 +/- 0.60 0.000% * 0.2614% (0.83 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.01 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.899, support = 2.89, residual support = 30.2: * O T QB GLU- 114 - QG GLU- 114 2.09 +/- 0.04 46.475% * 73.6164% (0.96 3.42 39.15) = 73.011% kept HB2 LYS+ 111 - QG GLU- 114 2.10 +/- 0.40 52.660% * 24.0150% (0.72 1.48 5.94) = 26.987% kept HB2 LEU 115 - QG GLU- 114 5.05 +/- 0.98 0.863% * 0.0884% (0.20 0.02 15.56) = 0.002% HG3 PRO 58 - QG GLU- 114 12.81 +/- 0.92 0.001% * 0.0994% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLU- 114 21.06 +/- 1.36 0.000% * 0.3873% (0.87 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 21.46 +/- 0.67 0.000% * 0.4122% (0.92 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 22.20 +/- 1.05 0.000% * 0.3575% (0.80 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 23.44 +/- 0.88 0.000% * 0.3575% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - QG GLU- 114 21.92 +/- 1.08 0.000% * 0.1836% (0.41 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 27.38 +/- 0.62 0.000% * 0.4223% (0.94 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLU- 114 23.48 +/- 0.93 0.000% * 0.0604% (0.14 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 1456 (2.31, 2.31, 37.32 ppm): 1 diagonal assignment: * QG GLU- 114 - QG GLU- 114 (1.00) kept Peak 1457 (4.12, 4.12, 59.41 ppm): 3 diagonal assignments: * HA LEU 115 - HA LEU 115 (0.70) kept HA ARG+ 54 - HA ARG+ 54 (0.43) kept HA GLU- 114 - HA GLU- 114 (0.08) kept Peak 1458 (1.98, 4.12, 59.41 ppm): 24 chemical-shift based assignments, quality = 0.719, support = 5.73, residual support = 206.9: * O T HB2 LEU 115 - HA LEU 115 2.75 +/- 0.15 22.369% * 84.2144% (0.84 6.11 229.27) = 84.298% kept O T QB GLU- 114 - HA GLU- 114 2.31 +/- 0.09 61.216% * 3.4935% (0.07 3.00 39.15) = 9.570% kept O HB3 ARG+ 54 - HA ARG+ 54 2.98 +/- 0.03 13.359% * 10.2388% (0.13 4.76 161.66) = 6.121% kept T QB GLU- 114 - HA LEU 115 3.95 +/- 0.18 2.561% * 0.0851% (0.26 0.02 15.56) = 0.010% HG3 PRO 58 - HA ARG+ 54 6.17 +/- 0.28 0.175% * 0.1543% (0.47 0.02 0.02) = 0.001% T HB2 LEU 115 - HA GLU- 114 5.61 +/- 0.08 0.301% * 0.0755% (0.23 0.02 15.56) = 0.001% HG3 PRO 58 - HA LEU 115 10.58 +/- 0.75 0.008% * 0.2752% (0.83 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 11.77 +/- 0.31 0.004% * 0.1546% (0.47 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 13.43 +/- 0.90 0.002% * 0.2208% (0.67 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 14.14 +/- 0.67 0.001% * 0.0753% (0.23 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 15.72 +/- 0.76 0.001% * 0.1451% (0.44 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 115 14.26 +/- 0.30 0.001% * 0.0767% (0.23 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 14.73 +/- 0.67 0.001% * 0.0814% (0.25 0.02 0.02) = 0.000% T QB GLU- 114 - HA ARG+ 54 14.35 +/- 0.51 0.001% * 0.0477% (0.14 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 17.89 +/- 1.14 0.000% * 0.1236% (0.37 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 18.34 +/- 0.63 0.000% * 0.1238% (0.37 0.02 0.02) = 0.000% HB2 LEU 67 - HA GLU- 114 17.57 +/- 0.95 0.000% * 0.0604% (0.18 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 19.67 +/- 0.47 0.000% * 0.1035% (0.31 0.02 0.02) = 0.000% HB ILE 19 - HA ARG+ 54 19.78 +/- 0.66 0.000% * 0.0580% (0.18 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 114 17.00 +/- 0.32 0.000% * 0.0210% (0.06 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 21.85 +/- 0.98 0.000% * 0.0693% (0.21 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 114 20.35 +/- 0.82 0.000% * 0.0397% (0.12 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 21.76 +/- 1.40 0.000% * 0.0338% (0.10 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 23.93 +/- 0.50 0.000% * 0.0283% (0.09 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1459 (1.48, 4.12, 59.41 ppm): 30 chemical-shift based assignments, quality = 0.403, support = 6.23, residual support = 229.3: O T HB3 LEU 115 - HA LEU 115 2.29 +/- 0.18 85.560% * 25.7091% (0.26 6.23 229.27) = 68.959% kept * O T HG LEU 115 - HA LEU 115 3.47 +/- 0.52 13.741% * 72.0552% (0.72 6.22 229.27) = 31.040% kept QB ALA 120 - HA LEU 115 7.33 +/- 0.16 0.078% * 0.2318% (0.72 0.02 0.02) = 0.001% T HG LEU 115 - HA GLU- 114 6.46 +/- 0.52 0.181% * 0.0634% (0.20 0.02 15.56) = 0.000% HD2 LYS+ 121 - HA LEU 115 7.97 +/- 1.55 0.080% * 0.0595% (0.19 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 114 6.31 +/- 0.28 0.202% * 0.0226% (0.07 0.02 15.56) = 0.000% QB ALA 120 - HA GLU- 114 7.73 +/- 0.17 0.057% * 0.0634% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 114 8.20 +/- 1.92 0.079% * 0.0163% (0.05 0.02 0.02) = 0.000% T HG LEU 115 - HA ARG+ 54 11.74 +/- 0.30 0.005% * 0.1299% (0.41 0.02 0.02) = 0.000% T HG LEU 67 - HA LEU 115 13.79 +/- 1.92 0.002% * 0.1098% (0.34 0.02 0.02) = 0.000% T HB3 LEU 40 - HA LEU 115 15.41 +/- 0.43 0.001% * 0.2648% (0.83 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ARG+ 54 11.65 +/- 0.41 0.005% * 0.0462% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 14.23 +/- 0.72 0.001% * 0.0909% (0.28 0.02 0.02) = 0.000% T HG LEU 40 - HA LEU 115 14.14 +/- 0.52 0.002% * 0.0825% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ARG+ 54 13.66 +/- 0.98 0.002% * 0.0417% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 17.04 +/- 0.60 0.000% * 0.1621% (0.51 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 115 15.08 +/- 0.45 0.001% * 0.0743% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 16.83 +/- 0.29 0.001% * 0.1299% (0.41 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 114 18.42 +/- 0.36 0.000% * 0.0725% (0.23 0.02 0.02) = 0.000% T QG2 THR 26 - HA LEU 115 19.91 +/- 0.38 0.000% * 0.0911% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 114 17.64 +/- 2.13 0.001% * 0.0301% (0.09 0.02 0.02) = 0.000% T HG LEU 67 - HA ARG+ 54 19.60 +/- 0.97 0.000% * 0.0616% (0.19 0.02 0.02) = 0.000% QG2 THR 26 - HA ARG+ 54 19.32 +/- 0.58 0.000% * 0.0511% (0.16 0.02 0.02) = 0.000% T HG LEU 40 - HA GLU- 114 16.96 +/- 0.38 0.001% * 0.0226% (0.07 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ARG+ 54 23.44 +/- 0.90 0.000% * 0.1485% (0.46 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 114 21.38 +/- 0.62 0.000% * 0.0443% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ARG+ 54 21.14 +/- 1.18 0.000% * 0.0334% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 114 19.69 +/- 0.51 0.000% * 0.0203% (0.06 0.02 0.02) = 0.000% T HG LEU 40 - HA ARG+ 54 22.82 +/- 0.97 0.000% * 0.0462% (0.14 0.02 0.02) = 0.000% T QG2 THR 26 - HA GLU- 114 23.06 +/- 0.46 0.000% * 0.0249% (0.08 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1460 (0.43, 4.12, 59.41 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 6.11, residual support = 229.3: * T QD1 LEU 115 - HA LEU 115 4.00 +/- 0.15 94.178% * 99.1656% (0.84 6.11 229.27) = 99.993% kept T QD1 LEU 115 - HA GLU- 114 6.83 +/- 0.15 4.016% * 0.0889% (0.23 0.02 15.56) = 0.004% T QD1 LEU 115 - HA ARG+ 54 7.87 +/- 0.26 1.670% * 0.1821% (0.47 0.02 0.02) = 0.003% QG1 VAL 75 - HA LEU 115 13.90 +/- 0.69 0.058% * 0.3072% (0.79 0.02 0.02) = 0.000% QG1 VAL 75 - HA ARG+ 54 13.84 +/- 0.73 0.059% * 0.1722% (0.44 0.02 0.02) = 0.000% QG1 VAL 75 - HA GLU- 114 16.50 +/- 0.63 0.020% * 0.0841% (0.22 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.15 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.806, support = 7.35, residual support = 229.2: * T QD2 LEU 115 - HA LEU 115 3.04 +/- 0.17 94.416% * 97.6144% (0.81 7.35 229.27) = 99.990% kept QD1 LEU 63 - HA LEU 115 5.72 +/- 0.49 2.393% * 0.2604% (0.79 0.02 0.02) = 0.007% QD2 LEU 63 - HA LEU 115 6.52 +/- 0.67 1.213% * 0.1033% (0.31 0.02 0.02) = 0.001% T QD2 LEU 115 - HA GLU- 114 6.10 +/- 0.15 1.580% * 0.0727% (0.22 0.02 15.56) = 0.001% T QD2 LEU 115 - HA ARG+ 54 9.74 +/- 0.33 0.095% * 0.1489% (0.45 0.02 0.02) = 0.000% QD1 LEU 63 - HA GLU- 114 9.52 +/- 0.49 0.107% * 0.0712% (0.22 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 11.18 +/- 0.65 0.041% * 0.1460% (0.44 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 12.34 +/- 0.31 0.023% * 0.2104% (0.64 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLU- 114 10.01 +/- 0.63 0.081% * 0.0283% (0.09 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 15.83 +/- 0.51 0.005% * 0.2604% (0.79 0.02 0.02) = 0.000% QD2 LEU 63 - HA ARG+ 54 12.92 +/- 0.82 0.018% * 0.0579% (0.18 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLU- 114 13.55 +/- 0.30 0.013% * 0.0576% (0.17 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 18.75 +/- 0.50 0.002% * 0.2604% (0.79 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 17.64 +/- 0.71 0.003% * 0.1460% (0.44 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 17.92 +/- 0.63 0.002% * 0.1460% (0.44 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 115 18.59 +/- 0.51 0.002% * 0.0850% (0.26 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLU- 114 18.89 +/- 0.58 0.002% * 0.0712% (0.22 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 21.56 +/- 0.74 0.001% * 0.1179% (0.36 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLU- 114 21.31 +/- 0.57 0.001% * 0.0712% (0.22 0.02 0.02) = 0.000% QG1 VAL 83 - HA ARG+ 54 20.26 +/- 0.63 0.001% * 0.0476% (0.14 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLU- 114 20.59 +/- 0.50 0.001% * 0.0232% (0.07 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 2 structures by 0.05 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.11, residual support = 229.3: * O T HA LEU 115 - HB2 LEU 115 2.75 +/- 0.15 98.534% * 98.1300% (0.84 6.11 229.27) = 99.998% kept T HA GLU- 114 - HB2 LEU 115 5.61 +/- 0.08 1.446% * 0.1312% (0.34 0.02 15.56) = 0.002% T HA ARG+ 54 - HB2 LEU 115 11.77 +/- 0.31 0.017% * 0.3552% (0.92 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 17.85 +/- 0.39 0.001% * 0.3214% (0.84 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 LEU 115 20.64 +/- 0.66 0.001% * 0.1582% (0.41 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 23.66 +/- 0.88 0.000% * 0.3337% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 23.53 +/- 0.58 0.000% * 0.2643% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 22.41 +/- 1.03 0.000% * 0.1873% (0.49 0.02 0.02) = 0.000% HA GLU- 36 - HB2 LEU 115 29.23 +/- 0.71 0.000% * 0.1187% (0.31 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1463 (1.98, 1.98, 42.01 ppm): 1 diagonal assignment: * HB2 LEU 115 - HB2 LEU 115 (1.00) kept Peak 1464 (1.48, 1.98, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.434, support = 6.16, residual support = 229.3: O T HB3 LEU 115 - HB2 LEU 115 1.75 +/- 0.00 90.852% * 25.5828% (0.31 6.13 229.27) = 77.619% kept * O T HG LEU 115 - HB2 LEU 115 2.62 +/- 0.24 9.139% * 73.3285% (0.87 6.25 229.27) = 22.381% kept QB ALA 120 - HB2 LEU 115 8.83 +/- 0.21 0.006% * 0.2345% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 115 10.59 +/- 1.60 0.003% * 0.0602% (0.22 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 115 15.55 +/- 1.78 0.000% * 0.1112% (0.41 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 115 17.65 +/- 0.62 0.000% * 0.2680% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 17.13 +/- 0.83 0.000% * 0.1640% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 115 15.37 +/- 0.49 0.000% * 0.0752% (0.28 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 115 16.45 +/- 0.68 0.000% * 0.0834% (0.31 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 115 20.44 +/- 0.60 0.000% * 0.0922% (0.34 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1465 (0.43, 1.98, 42.01 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 229.3: * O T QD1 LEU 115 - HB2 LEU 115 2.33 +/- 0.12 99.998% * 99.6857% (1.00 6.00 229.27) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 13.96 +/- 0.85 0.002% * 0.3143% (0.95 0.02 0.02) = 0.000% Distance limit 3.27 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 = 229.3: * O T QD2 LEU 115 - HB2 LEU 115 2.97 +/- 0.40 98.617% * 98.7875% (0.97 7.24 229.27) = 99.997% kept QD1 LEU 63 - HB2 LEU 115 6.88 +/- 0.49 0.965% * 0.2676% (0.95 0.02 0.02) = 0.003% QD2 LEU 63 - HB2 LEU 115 8.00 +/- 0.79 0.401% * 0.1062% (0.38 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 LEU 115 14.53 +/- 0.38 0.009% * 0.2162% (0.76 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 115 16.73 +/- 0.66 0.004% * 0.2676% (0.95 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 18.91 +/- 0.73 0.002% * 0.2676% (0.95 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 115 19.11 +/- 0.68 0.002% * 0.0873% (0.31 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1467 (4.12, 1.48, 26.92 ppm): 18 chemical-shift based assignments, quality = 0.724, support = 6.22, residual support = 229.3: * O T HA LEU 115 - HG LEU 115 3.47 +/- 0.52 95.180% * 97.4501% (0.72 6.22 229.27) = 99.994% kept T HA GLU- 114 - HG LEU 115 6.46 +/- 0.52 3.867% * 0.1280% (0.30 0.02 15.56) = 0.005% HA ALA 34 - HG LEU 40 8.74 +/- 0.60 0.496% * 0.0876% (0.20 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 115 11.74 +/- 0.30 0.080% * 0.3464% (0.80 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 40 10.28 +/- 0.78 0.198% * 0.0620% (0.14 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 40 12.82 +/- 1.44 0.070% * 0.1065% (0.25 0.02 0.02) = 0.000% T HA LEU 115 - HG LEU 40 14.14 +/- 0.52 0.027% * 0.1065% (0.25 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 16.81 +/- 0.71 0.009% * 0.3135% (0.72 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 40 14.50 +/- 1.12 0.024% * 0.1106% (0.26 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 40 13.81 +/- 0.23 0.031% * 0.0393% (0.09 0.02 0.02) = 0.000% T HA GLU- 114 - HG LEU 40 16.96 +/- 0.38 0.009% * 0.0435% (0.10 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 24.51 +/- 1.41 0.001% * 0.3255% (0.75 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 23.67 +/- 1.39 0.001% * 0.2578% (0.60 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 115 22.13 +/- 0.89 0.002% * 0.1543% (0.36 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 23.11 +/- 1.19 0.001% * 0.1827% (0.42 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 40 22.82 +/- 0.97 0.001% * 0.1177% (0.27 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 40 22.17 +/- 1.14 0.002% * 0.0524% (0.12 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 115 29.49 +/- 1.30 0.000% * 0.1158% (0.27 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.25, residual support = 229.3: * O T HB2 LEU 115 - HG LEU 115 2.62 +/- 0.24 98.407% * 98.3198% (0.87 6.25 229.27) = 99.998% kept QB GLU- 114 - HG LEU 115 5.75 +/- 0.39 0.973% * 0.0971% (0.27 0.02 15.56) = 0.001% HG3 PRO 58 - HG LEU 115 8.03 +/- 0.73 0.198% * 0.3138% (0.87 0.02 0.02) = 0.001% T HB2 LEU 67 - HG LEU 40 7.54 +/- 1.25 0.336% * 0.0855% (0.24 0.02 0.02) = 0.000% T HB2 LEU 67 - HG LEU 115 14.39 +/- 1.50 0.007% * 0.2518% (0.69 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 40 11.67 +/- 1.87 0.029% * 0.0479% (0.13 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 115 12.12 +/- 0.29 0.011% * 0.0874% (0.24 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 40 12.82 +/- 1.61 0.015% * 0.0562% (0.16 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 16.04 +/- 1.45 0.003% * 0.1654% (0.46 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 40 13.03 +/- 1.27 0.011% * 0.0401% (0.11 0.02 0.02) = 0.000% T HB2 LEU 115 - HG LEU 40 16.45 +/- 0.68 0.002% * 0.1068% (0.29 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 18.36 +/- 1.30 0.001% * 0.1410% (0.39 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 40 14.64 +/- 0.45 0.004% * 0.0330% (0.09 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 115 20.67 +/- 1.43 0.001% * 0.1180% (0.33 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 40 20.15 +/- 0.97 0.001% * 0.1066% (0.29 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 40 24.59 +/- 0.93 0.000% * 0.0297% (0.08 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.03 A, kept. Peak 1469 (1.48, 1.48, 26.92 ppm): 2 diagonal assignments: * HG LEU 115 - HG LEU 115 (0.75) kept HG LEU 40 - HG LEU 40 (0.09) kept Peak 1470 (0.43, 1.48, 26.92 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.11, residual support = 229.3: * O T QD1 LEU 115 - HG LEU 115 2.11 +/- 0.02 99.996% * 99.4771% (0.87 6.11 229.27) = 100.000% kept QG1 VAL 75 - HG LEU 115 14.92 +/- 1.21 0.001% * 0.3078% (0.82 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 40 13.89 +/- 1.21 0.001% * 0.1046% (0.28 0.02 0.02) = 0.000% T QD1 LEU 115 - HG LEU 40 14.18 +/- 0.78 0.001% * 0.1105% (0.29 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 1471 (0.59, 1.48, 26.92 ppm): 14 chemical-shift based assignments, quality = 0.837, support = 7.32, residual support = 229.3: * O T QD2 LEU 115 - HG LEU 115 2.09 +/- 0.01 91.486% * 98.3108% (0.84 7.32 229.27) = 99.993% kept QD1 LEU 104 - HG LEU 40 4.06 +/- 1.29 7.983% * 0.0722% (0.23 0.02 0.02) = 0.006% QD1 LEU 63 - HG LEU 115 6.71 +/- 1.05 0.184% * 0.2633% (0.82 0.02 0.02) = 0.001% QD2 LEU 63 - HG LEU 115 7.55 +/- 1.43 0.172% * 0.1045% (0.33 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 40 7.84 +/- 0.92 0.047% * 0.0894% (0.28 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 40 6.91 +/- 1.09 0.112% * 0.0355% (0.11 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 40 9.83 +/- 0.96 0.011% * 0.0894% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 14.63 +/- 0.87 0.001% * 0.2127% (0.66 0.02 0.02) = 0.000% T QD2 LEU 115 - HG LEU 40 13.06 +/- 0.56 0.002% * 0.0912% (0.28 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 115 17.17 +/- 1.29 0.000% * 0.2633% (0.82 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 40 16.71 +/- 1.12 0.000% * 0.0894% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 19.81 +/- 0.94 0.000% * 0.2633% (0.82 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 40 15.64 +/- 0.96 0.001% * 0.0292% (0.09 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 115 20.16 +/- 0.97 0.000% * 0.0859% (0.27 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1472 (4.12, 0.43, 25.13 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.11, residual support = 229.2: * T HA LEU 115 - QD1 LEU 115 4.00 +/- 0.15 94.244% * 98.1300% (0.84 6.11 229.27) = 99.988% kept T HA ARG+ 54 - QD1 LEU 115 7.87 +/- 0.26 1.671% * 0.3552% (0.92 0.02 0.02) = 0.006% T HA GLU- 114 - QD1 LEU 115 6.83 +/- 0.15 4.019% * 0.1312% (0.34 0.02 15.56) = 0.006% HA ALA 124 - QD1 LEU 115 15.30 +/- 0.36 0.031% * 0.3214% (0.84 0.02 0.02) = 0.000% HA LYS+ 81 - QD1 LEU 115 17.44 +/- 0.49 0.014% * 0.1582% (0.41 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 20.02 +/- 0.70 0.006% * 0.3337% (0.87 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 19.78 +/- 0.57 0.007% * 0.2643% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 19.77 +/- 0.84 0.007% * 0.1873% (0.49 0.02 0.02) = 0.000% HA GLU- 36 - QD1 LEU 115 24.79 +/- 0.53 0.002% * 0.1187% (0.31 0.02 0.02) = 0.000% Distance limit 4.63 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 = 229.3: * O T HB2 LEU 115 - QD1 LEU 115 2.33 +/- 0.12 97.793% * 98.7703% (1.00 6.00 229.27) = 99.994% kept HG3 PRO 58 - QD1 LEU 115 5.12 +/- 0.62 1.596% * 0.3285% (1.00 0.02 0.02) = 0.005% QB GLU- 114 - QD1 LEU 115 5.60 +/- 0.31 0.545% * 0.1016% (0.31 0.02 15.56) = 0.001% HB3 ARG+ 54 - QD1 LEU 115 8.26 +/- 0.23 0.052% * 0.0915% (0.28 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 LEU 115 11.97 +/- 0.73 0.006% * 0.2636% (0.80 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 12.40 +/- 0.70 0.005% * 0.1732% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 15.39 +/- 0.68 0.001% * 0.1476% (0.45 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 115 16.43 +/- 0.66 0.001% * 0.1236% (0.38 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.781, support = 6.12, residual support = 229.3: * O T HG LEU 115 - QD1 LEU 115 2.11 +/- 0.02 65.960% * 72.8849% (0.87 6.11 229.27) = 84.462% kept O T HB3 LEU 115 - QD1 LEU 115 2.36 +/- 0.12 34.004% * 26.0083% (0.31 6.13 229.27) = 15.537% kept QB ALA 120 - QD1 LEU 115 8.01 +/- 0.22 0.022% * 0.2384% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 115 10.27 +/- 1.15 0.006% * 0.0612% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 115 11.17 +/- 0.60 0.003% * 0.0764% (0.28 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 115 12.56 +/- 1.47 0.002% * 0.1130% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 13.29 +/- 0.59 0.001% * 0.1667% (0.61 0.02 0.02) = 0.000% T HB3 LEU 40 - QD1 LEU 115 15.04 +/- 0.51 0.001% * 0.2724% (0.99 0.02 0.02) = 0.000% T HG LEU 40 - QD1 LEU 115 14.18 +/- 0.78 0.001% * 0.0848% (0.31 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 115 16.69 +/- 0.54 0.000% * 0.0938% (0.34 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1475 (0.43, 0.43, 25.13 ppm): 1 diagonal assignment: * QD1 LEU 115 - QD1 LEU 115 (1.00) kept Peak 1476 (0.59, 0.43, 25.13 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 229.3: * O T QD2 LEU 115 - QD1 LEU 115 2.02 +/- 0.06 99.505% * 98.7875% (0.97 7.24 229.27) = 99.999% kept QD1 LEU 63 - QD1 LEU 115 5.43 +/- 0.39 0.320% * 0.2676% (0.95 0.02 0.02) = 0.001% QD2 LEU 63 - QD1 LEU 115 6.51 +/- 0.88 0.172% * 0.1062% (0.38 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 12.99 +/- 0.44 0.002% * 0.2162% (0.76 0.02 0.02) = 0.000% QD1 LEU 73 - QD1 LEU 115 13.81 +/- 0.65 0.001% * 0.2676% (0.95 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 15.66 +/- 0.48 0.000% * 0.2676% (0.95 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 LEU 115 16.25 +/- 0.49 0.000% * 0.0873% (0.31 0.02 0.02) = 0.000% Distance limit 3.22 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 = 7.35, residual support = 229.3: * T HA LEU 115 - QD2 LEU 115 3.04 +/- 0.17 98.232% * 98.4412% (0.81 7.35 229.27) = 99.998% kept T HA GLU- 114 - QD2 LEU 115 6.10 +/- 0.15 1.645% * 0.1094% (0.33 0.02 15.56) = 0.002% T HA ARG+ 54 - QD2 LEU 115 9.74 +/- 0.33 0.099% * 0.2961% (0.89 0.02 0.02) = 0.000% HA ALA 124 - QD2 LEU 115 12.91 +/- 0.30 0.018% * 0.2679% (0.81 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 19.17 +/- 0.59 0.002% * 0.2203% (0.66 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 20.40 +/- 0.61 0.001% * 0.2782% (0.84 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 19.16 +/- 0.73 0.002% * 0.1561% (0.47 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 115 19.10 +/- 0.43 0.002% * 0.1319% (0.40 0.02 0.02) = 0.000% HA GLU- 36 - QD2 LEU 115 24.10 +/- 0.59 0.000% * 0.0990% (0.30 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 2 structures by 0.05 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 229.3: * O T HB2 LEU 115 - QD2 LEU 115 2.97 +/- 0.40 95.410% * 98.9784% (0.97 7.24 229.27) = 99.992% kept HG3 PRO 58 - QD2 LEU 115 5.94 +/- 0.59 2.065% * 0.2729% (0.96 0.02 0.02) = 0.006% QB GLU- 114 - QD2 LEU 115 5.70 +/- 0.17 2.375% * 0.0844% (0.30 0.02 15.56) = 0.002% HB2 LEU 67 - QD2 LEU 115 10.95 +/- 0.61 0.051% * 0.2190% (0.77 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 115 10.38 +/- 0.37 0.062% * 0.0761% (0.27 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 12.67 +/- 0.54 0.021% * 0.1439% (0.51 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 14.01 +/- 0.93 0.013% * 0.1226% (0.43 0.02 0.02) = 0.000% HB ILE 19 - QD2 LEU 115 16.71 +/- 0.50 0.004% * 0.1027% (0.36 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.774, support = 7.32, residual support = 229.3: * O T HG LEU 115 - QD2 LEU 115 2.09 +/- 0.01 72.697% * 73.0389% (0.84 7.32 229.27) = 88.264% kept O T HB3 LEU 115 - QD2 LEU 115 2.55 +/- 0.38 27.116% * 26.0349% (0.30 7.33 229.27) = 11.735% kept QB ALA 120 - QD2 LEU 115 5.87 +/- 0.22 0.151% * 0.1995% (0.84 0.02 0.02) = 0.001% HD2 LYS+ 121 - QD2 LEU 115 8.34 +/- 1.17 0.024% * 0.0512% (0.21 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 115 11.28 +/- 1.49 0.004% * 0.0946% (0.40 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 115 10.82 +/- 0.65 0.004% * 0.0640% (0.27 0.02 0.02) = 0.000% T HB3 LEU 40 - QD2 LEU 115 13.88 +/- 0.63 0.001% * 0.2280% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 14.24 +/- 0.60 0.001% * 0.1395% (0.59 0.02 0.02) = 0.000% T HG LEU 40 - QD2 LEU 115 13.06 +/- 0.56 0.001% * 0.0710% (0.30 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 115 17.31 +/- 0.45 0.000% * 0.0785% (0.33 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1480 (0.43, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 229.3: * O T QD1 LEU 115 - QD2 LEU 115 2.02 +/- 0.06 99.998% * 99.7393% (0.97 7.24 229.27) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 12.70 +/- 0.73 0.002% * 0.2607% (0.91 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.59, 0.59, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 115 - QD2 LEU 115 (0.93) kept Peak 1482 (4.01, 4.01, 60.31 ppm): 1 diagonal assignment: * HA GLN 116 - HA GLN 116 (1.00) kept Peak 1483 (2.37, 4.01, 60.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 115.0: * O T HB2 GLN 116 - HA GLN 116 2.98 +/- 0.07 99.918% * 98.8255% (1.00 5.31 114.97) = 100.000% kept HB2 PRO 58 - HA GLN 116 10.09 +/- 0.51 0.070% * 0.2106% (0.57 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLN 116 13.52 +/- 0.35 0.012% * 0.3590% (0.97 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 23.75 +/- 0.74 0.000% * 0.3646% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 24.88 +/- 0.76 0.000% * 0.1668% (0.45 0.02 0.02) = 0.000% T QG GLN 32 - HA GLN 116 27.00 +/- 0.65 0.000% * 0.0736% (0.20 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.07 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.9, residual support = 115.0: * O T HG2 GLN 116 - HA GLN 116 2.32 +/- 0.31 99.977% * 99.4849% (1.00 4.90 114.97) = 100.000% kept HB3 PHE 95 - HA GLN 116 10.02 +/- 0.35 0.023% * 0.4022% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HA GLN 116 32.75 +/- 0.38 0.000% * 0.1128% (0.28 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.01 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 115.0: * O T HA GLN 116 - HB2 GLN 116 2.98 +/- 0.07 99.997% * 98.2178% (1.00 5.31 114.97) = 100.000% kept HA VAL 70 - HB2 GLN 116 21.44 +/- 0.48 0.001% * 0.3697% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 21.56 +/- 0.55 0.001% * 0.2539% (0.69 0.02 0.02) = 0.000% HA SER 48 - HB2 GLN 116 23.57 +/- 0.46 0.000% * 0.0922% (0.25 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 GLN 116 24.08 +/- 0.70 0.000% * 0.0732% (0.20 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 GLN 116 30.79 +/- 0.46 0.000% * 0.3207% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 28.66 +/- 0.69 0.000% * 0.1799% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 30.50 +/- 0.43 0.000% * 0.2242% (0.61 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 GLN 116 31.87 +/- 0.48 0.000% * 0.2684% (0.73 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1486 (2.37, 2.37, 29.51 ppm): 1 diagonal assignment: * HB2 GLN 116 - HB2 GLN 116 (1.00) kept Peak 1487 (2.54, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.47, residual support = 115.0: * O T HG2 GLN 116 - HB2 GLN 116 2.76 +/- 0.11 99.980% * 99.5377% (1.00 5.47 114.97) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 11.50 +/- 0.31 0.020% * 0.3610% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 GLN 116 34.29 +/- 0.35 0.000% * 0.1013% (0.28 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 2 structures by 0.17 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.9, residual support = 115.0: * O T HA GLN 116 - HG2 GLN 116 2.32 +/- 0.31 99.999% * 98.0713% (1.00 4.90 114.97) = 100.000% kept HA VAL 70 - HG2 GLN 116 20.69 +/- 0.47 0.000% * 0.4001% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLN 116 20.17 +/- 0.60 0.000% * 0.2748% (0.69 0.02 0.02) = 0.000% HA SER 48 - HG2 GLN 116 22.58 +/- 0.91 0.000% * 0.0998% (0.25 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 GLN 116 22.49 +/- 0.63 0.000% * 0.0792% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 30.29 +/- 0.53 0.000% * 0.3470% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 28.13 +/- 0.79 0.000% * 0.1947% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 31.41 +/- 0.54 0.000% * 0.2905% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 30.41 +/- 0.75 0.000% * 0.2426% (0.61 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.37, 2.54, 34.75 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.47, residual support = 115.0: * O T HB2 GLN 116 - HG2 GLN 116 2.76 +/- 0.11 99.930% * 98.8577% (1.00 5.47 114.97) = 100.000% kept HB2 PRO 58 - HG2 GLN 116 9.61 +/- 0.96 0.066% * 0.2048% (0.57 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 GLN 116 15.41 +/- 0.33 0.003% * 0.3491% (0.97 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 25.74 +/- 0.83 0.000% * 0.3546% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 25.24 +/- 0.79 0.000% * 0.1622% (0.45 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLN 116 28.43 +/- 0.68 0.000% * 0.0716% (0.20 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 2 structures by 0.18 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 = 1.63, residual support = 16.4: * O T QB SER 117 - HA SER 117 2.43 +/- 0.10 99.162% * 94.7996% (1.00 1.63 16.44) = 99.994% kept HA LYS+ 121 - HA SER 117 6.48 +/- 0.28 0.294% * 0.9719% (0.84 0.02 0.02) = 0.003% HA ALA 120 - HA SER 117 5.83 +/- 0.08 0.539% * 0.4783% (0.41 0.02 5.10) = 0.003% HA PHE 60 - HA SER 117 13.33 +/- 0.27 0.004% * 0.7057% (0.61 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 16.67 +/- 0.34 0.001% * 0.8892% (0.76 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 117 22.55 +/- 0.26 0.000% * 1.0435% (0.90 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 24.37 +/- 0.56 0.000% * 0.7527% (0.65 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 117 24.59 +/- 0.80 0.000% * 0.1795% (0.15 0.02 0.02) = 0.000% T QB SER 85 - HA SER 117 24.52 +/- 0.44 0.000% * 0.1795% (0.15 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1493 (4.24, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 1.63, residual support = 16.4: * O T HA SER 117 - QB SER 117 2.43 +/- 0.10 99.920% * 96.3384% (1.00 1.63 16.44) = 100.000% kept T HA1 GLY 51 - QB SER 48 8.35 +/- 0.32 0.066% * 0.0474% (0.04 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 117 14.29 +/- 0.39 0.003% * 0.6694% (0.57 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.67 +/- 0.23 0.002% * 0.4438% (0.38 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 13.03 +/- 0.38 0.004% * 0.1154% (0.10 0.02 0.02) = 0.000% HB THR 26 - QB SER 85 14.60 +/- 0.43 0.002% * 0.1461% (0.12 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 16.42 +/- 0.78 0.001% * 0.2462% (0.21 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.57 +/- 0.36 0.000% * 0.1824% (0.15 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 20.36 +/- 0.47 0.000% * 0.1741% (0.15 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 27.12 +/- 0.38 0.000% * 0.9468% (0.80 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 24.37 +/- 0.56 0.000% * 0.3075% (0.26 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 19.59 +/- 0.37 0.000% * 0.0685% (0.06 0.02 0.02) = 0.000% T HA SER 117 - QB SER 85 24.52 +/- 0.44 0.000% * 0.1824% (0.15 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 18.82 +/- 0.37 0.000% * 0.0281% (0.02 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 85 24.69 +/- 0.41 0.000% * 0.1033% (0.09 0.02 0.02) = 0.000% Distance limit 3.40 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 = 6.48, residual support = 257.2: * O T HB ILE 119 - HA ILE 119 2.99 +/- 0.05 99.933% * 97.6925% (0.87 6.48 257.16) = 100.000% kept HB2 LYS+ 111 - HA ILE 119 11.86 +/- 0.41 0.026% * 0.1691% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 119 14.04 +/- 1.13 0.011% * 0.2782% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 14.11 +/- 0.34 0.009% * 0.2248% (0.65 0.02 0.02) = 0.000% HB2 PRO 93 - HA ILE 119 14.03 +/- 0.32 0.010% * 0.0966% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 16.89 +/- 0.32 0.003% * 0.1967% (0.57 0.02 0.02) = 0.000% HB2 GLN 17 - HA ILE 119 17.44 +/- 0.64 0.003% * 0.1429% (0.41 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 20.16 +/- 0.51 0.001% * 0.3208% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 20.19 +/- 0.81 0.001% * 0.3014% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HA ILE 119 18.35 +/- 0.84 0.002% * 0.1429% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 21.71 +/- 0.91 0.001% * 0.3475% (1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ILE 119 28.82 +/- 0.43 0.000% * 0.0866% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1499 (0.96, 3.69, 66.88 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.8, residual support = 257.2: * O T QG2 ILE 119 - HA ILE 119 2.53 +/- 0.17 99.353% * 99.1720% (1.00 6.80 257.16) = 100.000% kept QD1 LEU 67 - HA ILE 119 7.02 +/- 2.00 0.577% * 0.0577% (0.20 0.02 0.02) = 0.000% QD2 LEU 40 - HA ILE 119 9.36 +/- 0.43 0.043% * 0.0511% (0.18 0.02 0.02) = 0.000% QD1 ILE 103 - HA ILE 119 13.11 +/- 0.99 0.007% * 0.2758% (0.95 0.02 0.02) = 0.000% QG2 ILE 103 - HA ILE 119 11.05 +/- 0.27 0.016% * 0.0811% (0.28 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 14.29 +/- 0.71 0.003% * 0.2529% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 119 17.75 +/- 0.90 0.001% * 0.1094% (0.38 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1500 (2.26, 3.69, 66.88 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 257.2: * O T HG12 ILE 119 - HA ILE 119 3.19 +/- 0.51 99.152% * 98.3457% (1.00 6.62 257.16) = 99.999% kept HB2 ASP- 105 - HA ILE 119 7.51 +/- 0.27 0.732% * 0.0918% (0.31 0.02 0.02) = 0.001% HB2 ASP- 44 - HA ILE 119 11.38 +/- 0.68 0.069% * 0.1923% (0.65 0.02 0.02) = 0.000% HB3 PHE 72 - HA ILE 119 12.83 +/- 0.61 0.032% * 0.2272% (0.76 0.02 0.02) = 0.000% QG GLU- 15 - HA ILE 119 18.08 +/- 1.21 0.005% * 0.1564% (0.53 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 19.29 +/- 0.86 0.003% * 0.2483% (0.84 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 18.97 +/- 0.47 0.003% * 0.2042% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 21.38 +/- 1.47 0.001% * 0.2042% (0.69 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 25.89 +/- 0.51 0.000% * 0.2381% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ILE 119 21.76 +/- 0.75 0.001% * 0.0459% (0.15 0.02 0.02) = 0.000% QB MET 11 - HA ILE 119 27.67 +/- 2.14 0.000% * 0.0459% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 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 = 6.14, residual support = 257.2: * O T HG13 ILE 119 - HA ILE 119 2.41 +/- 0.15 99.329% * 98.9561% (1.00 6.14 257.16) = 100.000% kept QG1 VAL 107 - HA ILE 119 6.16 +/- 0.17 0.386% * 0.0497% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ILE 119 7.35 +/- 0.09 0.134% * 0.0995% (0.31 0.02 0.99) = 0.000% QG2 VAL 107 - HA ILE 119 7.41 +/- 0.17 0.126% * 0.0497% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ILE 119 10.24 +/- 1.46 0.023% * 0.1696% (0.53 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 17.54 +/- 0.47 0.001% * 0.2214% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 20.51 +/- 0.79 0.000% * 0.3216% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA ILE 119 22.07 +/- 1.05 0.000% * 0.1325% (0.41 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.89, residual support = 257.2: * T QD1 ILE 119 - HA ILE 119 3.45 +/- 0.16 99.835% * 99.3500% (0.97 5.89 257.16) = 100.000% kept HB2 LEU 104 - HA ILE 119 10.97 +/- 0.39 0.103% * 0.2540% (0.73 0.02 0.02) = 0.000% QG2 VAL 108 - HA ILE 119 12.13 +/- 0.32 0.055% * 0.1980% (0.57 0.02 0.02) = 0.000% T HB VAL 75 - HA ILE 119 17.06 +/- 0.69 0.007% * 0.1980% (0.57 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 5 structures by 0.15 A, kept. Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.48, residual support = 257.1: * O T HA ILE 119 - HB ILE 119 2.99 +/- 0.05 97.936% * 98.8549% (0.87 6.48 257.16) = 99.994% kept T HA THR 118 - HB ILE 119 5.70 +/- 0.09 2.055% * 0.2943% (0.84 0.02 39.67) = 0.006% HA2 GLY 109 - HB ILE 119 14.77 +/- 0.53 0.007% * 0.2215% (0.63 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 21.91 +/- 0.48 0.001% * 0.2735% (0.78 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 23.23 +/- 0.46 0.000% * 0.3023% (0.86 0.02 0.02) = 0.000% HA VAL 75 - HB ILE 119 21.11 +/- 0.53 0.001% * 0.0534% (0.15 0.02 0.02) = 0.000% Distance limit 3.54 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 = 257.2: * O T QG2 ILE 119 - HB ILE 119 2.13 +/- 0.01 99.970% * 99.1085% (0.87 6.31 257.16) = 100.000% kept QD1 LEU 67 - HB ILE 119 9.34 +/- 1.87 0.023% * 0.0621% (0.17 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 14.89 +/- 1.01 0.001% * 0.2970% (0.82 0.02 0.02) = 0.000% QD2 LEU 40 - HB ILE 119 11.78 +/- 0.41 0.004% * 0.0550% (0.15 0.02 0.02) = 0.000% QG2 ILE 103 - HB ILE 119 12.74 +/- 0.30 0.002% * 0.0873% (0.24 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 119 16.58 +/- 0.69 0.000% * 0.2723% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 119 19.40 +/- 0.92 0.000% * 0.1178% (0.33 0.02 0.02) = 0.000% Distance limit 2.83 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 = 5.88, residual support = 257.2: * O T HG12 ILE 119 - HB ILE 119 2.34 +/- 0.14 99.967% * 98.1424% (0.87 5.88 257.16) = 100.000% kept HB2 ASP- 105 - HB ILE 119 9.41 +/- 0.31 0.027% * 0.1030% (0.27 0.02 0.02) = 0.000% HB2 ASP- 44 - HB ILE 119 13.24 +/- 0.78 0.004% * 0.2160% (0.56 0.02 0.02) = 0.000% HB3 PHE 72 - HB ILE 119 15.27 +/- 0.68 0.001% * 0.2551% (0.66 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 18.96 +/- 0.62 0.000% * 0.2293% (0.60 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 20.29 +/- 1.20 0.000% * 0.2788% (0.72 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 20.31 +/- 1.18 0.000% * 0.1756% (0.46 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 23.36 +/- 1.48 0.000% * 0.2293% (0.60 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 28.58 +/- 0.54 0.000% * 0.2673% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HB ILE 119 23.21 +/- 0.72 0.000% * 0.0515% (0.13 0.02 0.02) = 0.000% QB MET 11 - HB ILE 119 29.76 +/- 2.01 0.000% * 0.0515% (0.13 0.02 0.02) = 0.000% Distance limit 3.15 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 = 5.61, residual support = 257.2: * O T HG13 ILE 119 - HB ILE 119 2.96 +/- 0.04 98.252% * 98.8585% (0.87 5.61 257.16) = 99.998% kept HD3 LYS+ 112 - HB ILE 119 8.21 +/- 1.40 0.322% * 0.1854% (0.46 0.02 0.02) = 0.001% T QG1 VAL 107 - HB ILE 119 6.60 +/- 0.39 0.889% * 0.0544% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB ILE 119 8.45 +/- 0.18 0.183% * 0.1088% (0.27 0.02 0.99) = 0.000% T QG2 VAL 107 - HB ILE 119 7.71 +/- 0.46 0.352% * 0.0544% (0.13 0.02 0.02) = 0.000% QB ALA 20 - HB ILE 119 19.14 +/- 0.52 0.001% * 0.2421% (0.60 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 23.32 +/- 0.79 0.000% * 0.3516% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB ILE 119 23.88 +/- 1.07 0.000% * 0.1449% (0.36 0.02 0.02) = 0.000% Distance limit 3.52 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 = 257.2: * O T QD1 ILE 119 - HB ILE 119 2.61 +/- 0.25 99.985% * 99.2973% (0.84 5.44 257.16) = 100.000% kept T QG2 VAL 108 - HB ILE 119 12.70 +/- 0.45 0.008% * 0.2141% (0.49 0.02 0.02) = 0.000% HB2 LEU 104 - HB ILE 119 13.50 +/- 0.37 0.006% * 0.2746% (0.63 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 18.96 +/- 0.75 0.001% * 0.2141% (0.49 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1509 (3.69, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.8, residual support = 257.2: * O T HA ILE 119 - QG2 ILE 119 2.53 +/- 0.17 99.372% * 98.9082% (1.00 6.80 257.16) = 99.998% kept HA THR 118 - QG2 ILE 119 6.04 +/- 0.12 0.622% * 0.2806% (0.97 0.02 39.67) = 0.002% HA2 GLY 109 - QG2 ILE 119 13.66 +/- 0.21 0.004% * 0.2112% (0.73 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 18.84 +/- 0.50 0.001% * 0.2608% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 19.75 +/- 0.32 0.000% * 0.2882% (0.99 0.02 0.02) = 0.000% HA VAL 75 - QG2 ILE 119 17.51 +/- 0.53 0.001% * 0.0509% (0.18 0.02 0.02) = 0.000% Distance limit 3.26 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 = 257.2: * O T HB ILE 119 - QG2 ILE 119 2.13 +/- 0.01 99.982% * 97.6325% (0.87 6.31 257.16) = 100.000% kept HB3 PRO 68 - QG2 ILE 119 11.74 +/- 1.07 0.004% * 0.2855% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 119 10.83 +/- 0.31 0.006% * 0.1735% (0.49 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 13.55 +/- 0.37 0.002% * 0.2306% (0.65 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 13.51 +/- 0.42 0.002% * 0.2018% (0.57 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 ILE 119 12.64 +/- 0.40 0.002% * 0.0991% (0.28 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 ILE 119 14.83 +/- 0.58 0.001% * 0.1466% (0.41 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 119 15.77 +/- 0.64 0.001% * 0.1466% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 18.55 +/- 0.79 0.000% * 0.3093% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 18.93 +/- 0.56 0.000% * 0.3291% (0.92 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 19.69 +/- 0.89 0.000% * 0.3565% (1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 119 25.86 +/- 0.52 0.000% * 0.0889% (0.25 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1511 (0.96, 0.96, 17.56 ppm): 1 diagonal assignment: * QG2 ILE 119 - QG2 ILE 119 (1.00) kept Peak 1512 (2.26, 0.96, 17.56 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 257.2: * O T HG12 ILE 119 - QG2 ILE 119 3.14 +/- 0.06 99.654% * 98.2344% (1.00 6.19 257.16) = 100.000% kept HB2 ASP- 105 - QG2 ILE 119 8.73 +/- 0.20 0.221% * 0.0979% (0.31 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 ILE 119 10.80 +/- 0.77 0.067% * 0.2053% (0.65 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 ILE 119 11.83 +/- 0.67 0.037% * 0.2425% (0.76 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 15.73 +/- 1.11 0.007% * 0.1669% (0.53 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 16.82 +/- 0.47 0.004% * 0.2180% (0.69 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 17.66 +/- 0.75 0.003% * 0.2650% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 18.27 +/- 1.04 0.003% * 0.2180% (0.69 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 23.35 +/- 0.67 0.001% * 0.2541% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 ILE 119 19.34 +/- 0.83 0.002% * 0.0490% (0.15 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 119 23.45 +/- 1.53 0.001% * 0.0490% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1513 (1.12, 0.96, 17.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.92, residual support = 257.2: * O T HG13 ILE 119 - QG2 ILE 119 2.72 +/- 0.20 98.857% * 98.9174% (1.00 5.92 257.16) = 99.999% kept HD3 LYS+ 112 - QG2 ILE 119 7.82 +/- 1.28 0.278% * 0.1758% (0.53 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 ILE 119 6.77 +/- 0.16 0.438% * 0.0516% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 ILE 119 7.76 +/- 0.19 0.188% * 0.1032% (0.31 0.02 0.99) = 0.000% QG2 VAL 107 - QG2 ILE 119 7.55 +/- 0.17 0.233% * 0.0516% (0.15 0.02 0.02) = 0.000% QB ALA 20 - QG2 ILE 119 15.38 +/- 0.58 0.003% * 0.2296% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 19.25 +/- 0.77 0.001% * 0.3335% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 ILE 119 20.01 +/- 0.96 0.001% * 0.1374% (0.41 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1514 (1.02, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 257.2: * T QD1 ILE 119 - QG2 ILE 119 1.83 +/- 0.20 99.996% * 99.3345% (0.97 5.75 257.16) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 11.49 +/- 0.36 0.002% * 0.2600% (0.73 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 11.78 +/- 0.20 0.002% * 0.2027% (0.57 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 15.89 +/- 0.76 0.000% * 0.2027% (0.57 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 1515 (3.69, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 6.59, residual support = 251.0: * O T HA ILE 119 - HG12 ILE 119 3.19 +/- 0.51 96.502% * 55.0831% (1.00 6.62 257.16) = 97.185% kept T HA THR 118 - HG12 ILE 119 5.85 +/- 0.14 3.464% * 44.4524% (0.97 5.53 39.67) = 2.815% kept HA2 GLY 109 - HG12 ILE 119 13.07 +/- 0.45 0.028% * 0.1209% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 20.16 +/- 0.63 0.002% * 0.1493% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 21.28 +/- 0.31 0.001% * 0.1650% (0.99 0.02 0.02) = 0.000% HA VAL 75 - HG12 ILE 119 19.29 +/- 0.81 0.002% * 0.0292% (0.18 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1516 (2.03, 2.26, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.88, residual support = 257.2: * O T HB ILE 119 - HG12 ILE 119 2.34 +/- 0.14 99.968% * 97.4619% (0.87 5.88 257.16) = 100.000% kept HB2 LYS+ 111 - HG12 ILE 119 9.77 +/- 0.77 0.019% * 0.1860% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 13.07 +/- 0.68 0.003% * 0.2472% (0.65 0.02 0.02) = 0.000% HB2 PRO 93 - HG12 ILE 119 12.52 +/- 0.58 0.005% * 0.1063% (0.28 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG12 ILE 119 14.42 +/- 0.41 0.002% * 0.2164% (0.57 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 119 16.13 +/- 1.36 0.001% * 0.3060% (0.80 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 119 18.23 +/- 1.34 0.001% * 0.1571% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 21.71 +/- 1.24 0.000% * 0.3315% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 119 19.95 +/- 1.25 0.000% * 0.1571% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 23.08 +/- 1.40 0.000% * 0.3822% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 22.74 +/- 0.77 0.000% * 0.3528% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 119 29.81 +/- 0.93 0.000% * 0.0953% (0.25 0.02 0.02) = 0.000% Distance limit 3.13 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 = 6.19, residual support = 257.2: * O T QG2 ILE 119 - HG12 ILE 119 3.14 +/- 0.06 99.485% * 99.0911% (1.00 6.19 257.16) = 100.000% kept QD1 LEU 67 - HG12 ILE 119 9.03 +/- 2.15 0.411% * 0.0633% (0.20 0.02 0.02) = 0.000% QD1 ILE 103 - HG12 ILE 119 14.07 +/- 1.08 0.015% * 0.3028% (0.95 0.02 0.02) = 0.000% QG2 ILE 103 - HG12 ILE 119 12.16 +/- 0.43 0.031% * 0.0890% (0.28 0.02 0.02) = 0.000% QD2 LEU 40 - HG12 ILE 119 11.44 +/- 0.69 0.048% * 0.0561% (0.18 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 15.84 +/- 1.11 0.007% * 0.2776% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 119 17.63 +/- 1.09 0.004% * 0.1201% (0.38 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.12 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 = 5.59, residual support = 257.2: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.802% * 98.8544% (1.00 5.59 257.16) = 100.000% kept HD3 LYS+ 112 - HG12 ILE 119 7.26 +/- 1.72 0.047% * 0.1861% (0.53 0.02 0.02) = 0.000% QG1 VAL 107 - HG12 ILE 119 5.63 +/- 0.35 0.098% * 0.0546% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 119 6.32 +/- 0.35 0.048% * 0.0546% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - HG12 ILE 119 9.34 +/- 0.21 0.004% * 0.1092% (0.31 0.02 0.99) = 0.000% QB ALA 20 - HG12 ILE 119 17.78 +/- 0.81 0.000% * 0.2429% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 22.31 +/- 1.06 0.000% * 0.3529% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HG12 ILE 119 22.47 +/- 1.17 0.000% * 0.1454% (0.41 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1520 (1.02, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.43, residual support = 257.2: * O T QD1 ILE 119 - HG12 ILE 119 2.16 +/- 0.01 99.993% * 99.2955% (0.97 5.43 257.16) = 100.000% kept QG2 VAL 108 - HG12 ILE 119 11.58 +/- 0.36 0.004% * 0.2146% (0.57 0.02 0.02) = 0.000% HB2 LEU 104 - HG12 ILE 119 13.31 +/- 0.69 0.002% * 0.2753% (0.73 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 17.15 +/- 0.93 0.000% * 0.2146% (0.57 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1521 (3.69, 1.12, 30.83 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.14, residual support = 257.2: * O T HA ILE 119 - HG13 ILE 119 2.41 +/- 0.15 99.469% * 98.7921% (1.00 6.14 257.16) = 99.998% kept T HA THR 118 - HG13 ILE 119 5.94 +/- 0.70 0.526% * 0.3105% (0.97 0.02 39.67) = 0.002% HA2 GLY 109 - HG13 ILE 119 13.60 +/- 0.90 0.003% * 0.2336% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 19.77 +/- 0.84 0.000% * 0.2885% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 21.40 +/- 0.49 0.000% * 0.3189% (0.99 0.02 0.02) = 0.000% HA VAL 75 - HG13 ILE 119 18.55 +/- 0.54 0.000% * 0.0563% (0.18 0.02 0.02) = 0.000% Distance limit 3.58 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 = 5.61, residual support = 257.2: * O T HB ILE 119 - HG13 ILE 119 2.96 +/- 0.04 99.898% * 97.3435% (0.87 5.61 257.16) = 100.000% kept HB2 LYS+ 111 - HG13 ILE 119 10.76 +/- 1.10 0.050% * 0.1947% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 13.55 +/- 1.06 0.012% * 0.2588% (0.65 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 119 14.81 +/- 1.28 0.008% * 0.3203% (0.80 0.02 0.02) = 0.000% HB2 PRO 93 - HG13 ILE 119 12.48 +/- 0.66 0.019% * 0.1112% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 14.77 +/- 0.46 0.007% * 0.2265% (0.57 0.02 0.02) = 0.000% HB2 GLN 17 - HG13 ILE 119 17.02 +/- 1.07 0.003% * 0.1645% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 20.57 +/- 0.78 0.001% * 0.3470% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 119 18.71 +/- 1.02 0.002% * 0.1645% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 21.94 +/- 0.99 0.001% * 0.4000% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 21.82 +/- 0.47 0.001% * 0.3693% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 119 28.86 +/- 0.50 0.000% * 0.0997% (0.25 0.02 0.02) = 0.000% Distance limit 4.10 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 = 5.92, residual support = 257.2: * O T QG2 ILE 119 - HG13 ILE 119 2.72 +/- 0.20 99.643% * 99.0496% (1.00 5.92 257.16) = 100.000% kept QD1 LEU 67 - HG13 ILE 119 7.96 +/- 1.90 0.294% * 0.0662% (0.20 0.02 0.02) = 0.000% QD1 ILE 103 - HG13 ILE 119 13.71 +/- 1.12 0.008% * 0.3166% (0.95 0.02 0.02) = 0.000% QD2 LEU 40 - HG13 ILE 119 10.58 +/- 0.41 0.032% * 0.0586% (0.18 0.02 0.02) = 0.000% QG2 ILE 103 - HG13 ILE 119 11.87 +/- 0.57 0.017% * 0.0931% (0.28 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 14.75 +/- 0.86 0.004% * 0.2903% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 119 16.81 +/- 0.85 0.002% * 0.1256% (0.38 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.04 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.59, residual support = 257.2: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.990% * 98.0481% (1.00 5.59 257.16) = 100.000% kept HB2 ASP- 105 - HG13 ILE 119 8.73 +/- 0.54 0.007% * 0.1083% (0.31 0.02 0.02) = 0.000% HB2 ASP- 44 - HG13 ILE 119 10.66 +/- 0.84 0.002% * 0.2269% (0.65 0.02 0.02) = 0.000% HB3 PHE 72 - HG13 ILE 119 12.82 +/- 0.82 0.001% * 0.2681% (0.76 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 17.43 +/- 1.00 0.000% * 0.2410% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 18.62 +/- 1.10 0.000% * 0.2930% (0.84 0.02 0.02) = 0.000% QG GLU- 15 - HG13 ILE 119 18.45 +/- 1.22 0.000% * 0.1846% (0.53 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 21.36 +/- 1.65 0.000% * 0.2410% (0.69 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 26.20 +/- 0.58 0.000% * 0.2809% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - HG13 ILE 119 20.71 +/- 0.86 0.000% * 0.0541% (0.15 0.02 0.02) = 0.000% QB MET 11 - HG13 ILE 119 28.13 +/- 2.17 0.000% * 0.0541% (0.15 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 1525 (1.12, 1.12, 30.83 ppm): 1 diagonal assignment: * HG13 ILE 119 - HG13 ILE 119 (1.00) kept Peak 1526 (1.02, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.16, residual support = 257.2: * O T QD1 ILE 119 - HG13 ILE 119 2.16 +/- 0.00 99.993% * 99.2598% (0.97 5.16 257.16) = 100.000% kept QG2 VAL 108 - HG13 ILE 119 11.84 +/- 0.77 0.004% * 0.2255% (0.57 0.02 0.02) = 0.000% HB2 LEU 104 - HG13 ILE 119 12.59 +/- 0.43 0.003% * 0.2892% (0.73 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 16.48 +/- 0.89 0.001% * 0.2255% (0.57 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1527 (3.69, 1.02, 16.06 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.89, residual support = 257.1: * T HA ILE 119 - QD1 ILE 119 3.45 +/- 0.16 97.761% * 98.7405% (0.97 5.89 257.16) = 99.993% kept HA THR 118 - QD1 ILE 119 6.56 +/- 0.16 2.146% * 0.3238% (0.93 0.02 39.67) = 0.007% HA2 GLY 109 - QD1 ILE 119 11.61 +/- 0.27 0.071% * 0.2436% (0.70 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 17.20 +/- 0.22 0.007% * 0.3325% (0.96 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 17.37 +/- 0.40 0.006% * 0.3009% (0.87 0.02 0.02) = 0.000% T HA VAL 75 - QD1 ILE 119 15.95 +/- 0.39 0.010% * 0.0588% (0.17 0.02 0.02) = 0.000% Distance limit 3.92 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 = 257.2: * O T HB ILE 119 - QD1 ILE 119 2.61 +/- 0.25 99.860% * 97.2635% (0.84 5.44 257.16) = 100.000% kept HB2 LYS+ 111 - QD1 ILE 119 9.18 +/- 0.34 0.059% * 0.2006% (0.47 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 11.02 +/- 0.28 0.020% * 0.2333% (0.55 0.02 0.02) = 0.000% HB2 PRO 93 - QD1 ILE 119 10.26 +/- 0.35 0.030% * 0.1146% (0.27 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 119 12.65 +/- 0.75 0.009% * 0.3300% (0.77 0.02 0.02) = 0.000% T HB VAL 108 - QD1 ILE 119 12.13 +/- 0.44 0.011% * 0.2666% (0.62 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 119 14.12 +/- 0.60 0.004% * 0.1694% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 18.12 +/- 0.70 0.001% * 0.3574% (0.84 0.02 0.02) = 0.000% QB GLU- 15 - QD1 ILE 119 15.93 +/- 0.54 0.002% * 0.1694% (0.40 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 19.11 +/- 0.87 0.001% * 0.4121% (0.97 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 19.86 +/- 0.46 0.001% * 0.3804% (0.89 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 119 24.94 +/- 0.30 0.000% * 0.1028% (0.24 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1529 (0.96, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 257.2: * T QG2 ILE 119 - QD1 ILE 119 1.83 +/- 0.20 99.949% * 99.0217% (0.97 5.75 257.16) = 100.000% kept QD1 LEU 67 - QD1 ILE 119 7.41 +/- 1.29 0.041% * 0.0682% (0.19 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 12.77 +/- 0.84 0.001% * 0.3259% (0.91 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 119 13.03 +/- 0.57 0.001% * 0.2988% (0.84 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 ILE 119 10.14 +/- 0.39 0.004% * 0.0603% (0.17 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 ILE 119 11.30 +/- 0.23 0.002% * 0.0958% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 ILE 119 14.07 +/- 0.73 0.001% * 0.1293% (0.36 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 1530 (2.26, 1.02, 16.06 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.43, residual support = 257.2: * O T HG12 ILE 119 - QD1 ILE 119 2.16 +/- 0.01 99.956% * 97.9912% (0.97 5.43 257.16) = 100.000% kept HB2 ASP- 44 - QD1 ILE 119 9.32 +/- 0.64 0.017% * 0.2335% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - QD1 ILE 119 9.05 +/- 0.22 0.019% * 0.1114% (0.30 0.02 0.02) = 0.000% HB3 PHE 72 - QD1 ILE 119 11.26 +/- 0.58 0.005% * 0.2759% (0.74 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 14.47 +/- 0.45 0.001% * 0.2480% (0.66 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 16.03 +/- 0.74 0.001% * 0.3016% (0.81 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 15.82 +/- 1.00 0.001% * 0.1899% (0.51 0.02 0.02) = 0.000% QG GLU- 14 - QD1 ILE 119 17.96 +/- 1.10 0.000% * 0.2480% (0.66 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 22.80 +/- 0.51 0.000% * 0.2891% (0.77 0.02 0.02) = 0.000% HB3 ASP- 76 - QD1 ILE 119 17.40 +/- 0.64 0.000% * 0.0557% (0.15 0.02 0.02) = 0.000% QB MET 11 - QD1 ILE 119 23.74 +/- 1.49 0.000% * 0.0557% (0.15 0.02 0.02) = 0.000% Distance limit 2.77 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 = 5.16, residual support = 257.2: * O T HG13 ILE 119 - QD1 ILE 119 2.16 +/- 0.00 99.057% * 98.7613% (0.97 5.16 257.16) = 99.999% kept HD3 LYS+ 112 - QD1 ILE 119 5.81 +/- 1.28 0.492% * 0.2012% (0.51 0.02 0.02) = 0.001% QG1 VAL 107 - QD1 ILE 119 5.94 +/- 0.24 0.236% * 0.0590% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 ILE 119 6.11 +/- 0.22 0.197% * 0.0590% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 ILE 119 9.25 +/- 0.15 0.016% * 0.1180% (0.30 0.02 0.99) = 0.000% QB ALA 20 - QD1 ILE 119 14.26 +/- 0.45 0.001% * 0.2627% (0.66 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 19.11 +/- 0.65 0.000% * 0.3816% (0.96 0.02 0.02) = 0.000% QG1 VAL 24 - QD1 ILE 119 18.95 +/- 0.95 0.000% * 0.1572% (0.40 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1532 (1.02, 1.02, 16.06 ppm): 1 diagonal assignment: * QD1 ILE 119 - QD1 ILE 119 (0.93) kept Peak 1533 (3.95, 3.95, 55.35 ppm): 1 diagonal assignment: * HA ALA 120 - HA ALA 120 (1.00) kept Peak 1534 (1.48, 3.95, 55.35 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.21, residual support = 12.1: * O T QB ALA 120 - HA ALA 120 2.12 +/- 0.01 99.888% * 95.9718% (0.95 2.21 12.12) = 100.000% kept T HD2 LYS+ 121 - HA ALA 120 6.97 +/- 0.43 0.084% * 0.1419% (0.15 0.02 2.06) = 0.000% HG LEU 115 - HA ALA 120 9.89 +/- 0.43 0.010% * 0.8699% (0.95 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 120 11.36 +/- 2.10 0.007% * 0.4838% (0.53 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 120 10.45 +/- 0.50 0.007% * 0.3781% (0.41 0.02 0.02) = 0.000% HB3 LEU 40 - HA ALA 120 14.14 +/- 0.76 0.001% * 0.9176% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 120 13.45 +/- 0.85 0.002% * 0.3781% (0.41 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA ALA 120 14.83 +/- 0.69 0.001% * 0.1820% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 21.47 +/- 0.63 0.000% * 0.4476% (0.49 0.02 0.02) = 0.000% QG2 THR 26 - HA ALA 120 23.28 +/- 0.43 0.000% * 0.2293% (0.25 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1535 (3.95, 1.48, 18.41 ppm): 10 chemical-shift based assignments, quality = 0.937, support = 2.3, residual support = 11.7: * O T HA ALA 120 - QB ALA 120 2.12 +/- 0.01 96.493% * 38.6337% (0.95 2.21 12.12) = 95.985% kept HA LYS+ 121 - QB ALA 120 3.86 +/- 0.05 2.621% * 59.4442% (0.72 4.44 2.06) = 4.012% kept QB SER 117 - QB ALA 120 4.64 +/- 0.14 0.884% * 0.1440% (0.39 0.02 5.10) = 0.003% HA LYS+ 65 - QB ALA 120 13.93 +/- 0.43 0.001% * 0.2676% (0.72 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 15.80 +/- 0.25 0.001% * 0.2925% (0.79 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 19.05 +/- 0.79 0.000% * 0.2925% (0.79 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 20.52 +/- 0.26 0.000% * 0.2405% (0.65 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 21.92 +/- 0.39 0.000% * 0.3233% (0.87 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 22.15 +/- 0.33 0.000% * 0.2925% (0.79 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 120 19.18 +/- 0.34 0.000% * 0.0693% (0.19 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1536 (1.48, 1.48, 18.41 ppm): 1 diagonal assignment: * QB ALA 120 - QB ALA 120 (0.89) kept Peak 1537 (3.94, 3.94, 58.66 ppm): 2 diagonal assignments: * HA LYS+ 121 - HA LYS+ 121 (1.00) kept HA LYS+ 65 - HA LYS+ 65 (0.02) kept Peak 1538 (1.66, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.976, support = 8.12, residual support = 309.3: * O T HB2 LYS+ 121 - HA LYS+ 121 2.85 +/- 0.06 57.815% * 95.3183% (1.00 8.32 317.03) = 97.568% kept T QD LYS+ 65 - HA LYS+ 65 3.08 +/- 0.40 40.293% * 3.4052% (0.06 4.75 159.93) = 2.429% T HB2 LEU 123 - HA LYS+ 121 5.10 +/- 0.31 1.845% * 0.0707% (0.31 0.02 2.42) = 0.002% T QD LYS+ 102 - HA LYS+ 121 15.05 +/- 1.27 0.004% * 0.1205% (0.53 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.69 +/- 0.52 0.001% * 0.2285% (1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 18.18 +/- 0.93 0.001% * 0.2054% (0.90 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.63 +/- 0.15 0.001% * 0.0707% (0.31 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.68 +/- 0.56 0.002% * 0.0637% (0.28 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.90 +/- 0.27 0.019% * 0.0044% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.39 +/- 0.59 0.009% * 0.0087% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 20.60 +/- 0.95 0.000% * 0.1389% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 19.81 +/- 0.30 0.001% * 0.0781% (0.34 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 15.53 +/- 0.63 0.002% * 0.0144% (0.06 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 25.32 +/- 0.64 0.000% * 0.2245% (0.98 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 14.63 +/- 0.55 0.003% * 0.0044% (0.02 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.87 +/- 0.94 0.001% * 0.0129% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 18.42 +/- 0.37 0.001% * 0.0049% (0.02 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 23.26 +/- 0.65 0.000% * 0.0141% (0.06 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.56 +/- 1.02 0.000% * 0.0076% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.41 +/- 0.40 0.000% * 0.0040% (0.02 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1539 (1.15, 3.94, 58.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.28, residual support = 317.0: * O T HG2 LYS+ 121 - HA LYS+ 121 2.06 +/- 0.20 99.957% * 99.1726% (1.00 7.28 317.03) = 100.000% kept HG13 ILE 119 - HA LYS+ 121 8.38 +/- 0.19 0.026% * 0.0841% (0.31 0.02 0.99) = 0.000% QG2 VAL 107 - HA LYS+ 121 10.24 +/- 0.17 0.008% * 0.2516% (0.92 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 121 13.98 +/- 0.49 0.001% * 0.1327% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 65 12.28 +/- 0.38 0.003% * 0.0137% (0.05 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 21.42 +/- 0.48 0.000% * 0.2182% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 65 11.87 +/- 1.05 0.003% * 0.0053% (0.02 0.02 0.02) = 0.000% QG2 VAL 107 - HA LYS+ 65 14.49 +/- 0.34 0.001% * 0.0158% (0.06 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 121 21.13 +/- 0.85 0.000% * 0.0758% (0.28 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HA LYS+ 65 17.76 +/- 0.62 0.000% * 0.0171% (0.06 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 65 19.95 +/- 0.71 0.000% * 0.0083% (0.03 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 65 19.86 +/- 1.11 0.000% * 0.0048% (0.02 0.02 0.02) = 0.000% Distance limit 3.41 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 = 6.69, residual support = 317.0: * O T HG3 LYS+ 121 - HA LYS+ 121 3.25 +/- 0.18 98.713% * 99.4580% (1.00 6.69 317.03) = 99.998% kept QD2 LEU 123 - HA LYS+ 121 7.00 +/- 0.06 1.033% * 0.1446% (0.49 0.02 2.42) = 0.002% QD1 ILE 56 - HA LYS+ 121 12.67 +/- 0.30 0.030% * 0.1802% (0.61 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 65 10.56 +/- 0.63 0.095% * 0.0091% (0.03 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 121 16.05 +/- 0.81 0.007% * 0.1014% (0.34 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 65 10.49 +/- 0.52 0.097% * 0.0064% (0.02 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 65 14.07 +/- 0.23 0.016% * 0.0113% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LYS+ 65 17.32 +/- 0.73 0.005% * 0.0187% (0.06 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 121 21.59 +/- 1.08 0.001% * 0.0662% (0.22 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 65 19.09 +/- 1.30 0.003% * 0.0042% (0.01 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.679, support = 7.63, residual support = 312.3: * T HD2 LYS+ 121 - HA LYS+ 121 3.41 +/- 0.65 22.428% * 70.8747% (1.00 7.25 317.03) = 54.582% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.86 +/- 0.06 49.411% * 24.9933% (0.31 8.28 317.03) = 42.406% kept O T HG2 LYS+ 65 - HA LYS+ 65 3.19 +/- 0.52 27.332% * 3.2084% (0.06 5.27 159.93) = 3.011% kept T QD LYS+ 66 - HA LYS+ 65 5.83 +/- 0.24 0.751% * 0.0098% (0.05 0.02 26.97) = 0.000% T QD LYS+ 66 - HA LYS+ 121 11.22 +/- 0.90 0.016% * 0.1566% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.73 +/- 0.54 0.019% * 0.0604% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 12.00 +/- 0.67 0.010% * 0.0342% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.23 +/- 0.39 0.001% * 0.1938% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.45 +/- 0.29 0.003% * 0.0435% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.40 +/- 0.42 0.008% * 0.0094% (0.05 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.40 +/- 0.44 0.000% * 0.1887% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.71 +/- 0.57 0.000% * 0.1494% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.89 +/- 0.58 0.002% * 0.0118% (0.06 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.73 +/- 1.20 0.008% * 0.0021% (0.01 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.94 +/- 0.53 0.006% * 0.0024% (0.01 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 17.40 +/- 0.83 0.001% * 0.0123% (0.06 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 21.54 +/- 0.63 0.000% * 0.0387% (0.20 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.35 +/- 0.73 0.002% * 0.0038% (0.02 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.25 +/- 0.95 0.001% * 0.0038% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.87 +/- 0.39 0.000% * 0.0027% (0.01 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1542 (2.75, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 0.988, support = 6.7, residual support = 298.0: * QE LYS+ 121 - HA LYS+ 121 3.77 +/- 0.59 90.718% * 56.2529% (1.00 6.73 317.03) = 92.859% kept HB3 HIS 122 - HA LYS+ 121 5.82 +/- 0.13 9.022% * 43.4988% (0.84 6.23 50.25) = 7.141% kept HB3 HIS 122 - HA LYS+ 65 10.92 +/- 0.92 0.223% * 0.0088% (0.05 0.02 0.02) = 0.000% QE LYS+ 121 - HA LYS+ 65 16.97 +/- 0.76 0.017% * 0.0105% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 121 24.75 +/- 0.54 0.001% * 0.1148% (0.69 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 65 17.35 +/- 0.92 0.012% * 0.0072% (0.04 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 25.75 +/- 0.92 0.001% * 0.0749% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 121 29.05 +/- 0.68 0.001% * 0.0258% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 65 23.50 +/- 0.91 0.002% * 0.0047% (0.03 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 65 23.74 +/- 0.77 0.002% * 0.0016% (0.01 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 8.32, residual support = 317.0: * O T HA LYS+ 121 - HB2 LYS+ 121 2.85 +/- 0.06 96.686% * 98.5860% (1.00 8.32 317.03) = 99.993% kept QB SER 117 - HB2 LYS+ 121 5.80 +/- 0.72 1.695% * 0.1979% (0.84 0.02 0.02) = 0.004% HA ALA 120 - HB2 LYS+ 121 5.69 +/- 0.29 1.582% * 0.1810% (0.76 0.02 2.06) = 0.003% HA PHE 60 - HB2 LYS+ 121 11.28 +/- 0.34 0.026% * 0.0659% (0.28 0.02 0.02) = 0.000% HB THR 94 - HB2 LYS+ 121 14.97 +/- 0.46 0.005% * 0.2348% (0.99 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 LYS+ 121 15.53 +/- 0.63 0.004% * 0.0808% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 23.60 +/- 0.31 0.000% * 0.2348% (0.99 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 23.71 +/- 0.49 0.000% * 0.2241% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LYS+ 121 20.92 +/- 1.00 0.001% * 0.0974% (0.41 0.02 0.02) = 0.000% QB SER 85 - HB2 LYS+ 121 22.31 +/- 0.54 0.000% * 0.0974% (0.41 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1544 (1.66, 1.66, 32.89 ppm): 1 diagonal assignment: * HB2 LYS+ 121 - HB2 LYS+ 121 (1.00) kept Peak 1545 (1.15, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 7.79, residual support = 317.0: * O T HG2 LYS+ 121 - HB2 LYS+ 121 2.91 +/- 0.10 99.041% * 99.2867% (1.00 7.79 317.03) = 99.999% kept HG13 ILE 119 - HB2 LYS+ 121 6.74 +/- 0.48 0.711% * 0.0787% (0.31 0.02 0.99) = 0.001% QG2 VAL 107 - HB2 LYS+ 121 8.07 +/- 0.28 0.223% * 0.2354% (0.92 0.02 0.02) = 0.001% HG13 ILE 103 - HB2 LYS+ 121 12.01 +/- 0.67 0.023% * 0.1241% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 19.66 +/- 0.54 0.001% * 0.2042% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 121 19.56 +/- 0.93 0.001% * 0.0709% (0.28 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1546 (0.80, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.22, residual support = 317.0: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.79 +/- 0.19 99.745% * 99.5429% (1.00 7.22 317.03) = 100.000% kept T QD2 LEU 123 - HB2 LYS+ 121 7.87 +/- 0.17 0.213% * 0.1343% (0.49 0.02 2.42) = 0.000% QD1 ILE 56 - HB2 LYS+ 121 10.72 +/- 0.43 0.035% * 0.1673% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HB2 LYS+ 121 14.49 +/- 0.92 0.006% * 0.0941% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HB2 LYS+ 121 19.74 +/- 1.10 0.001% * 0.0614% (0.22 0.02 0.02) = 0.000% Distance limit 5.08 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 = 0.615, support = 8.39, residual support = 317.0: O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 77.913% * 25.9968% (0.31 8.91 317.03) = 55.630% kept * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.31 +/- 0.46 22.080% * 73.1669% (1.00 7.74 317.03) = 44.370% kept T QD LYS+ 66 - HB2 LYS+ 121 11.14 +/- 0.88 0.001% * 0.1513% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 10.00 +/- 0.87 0.003% * 0.0583% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LYS+ 121 11.32 +/- 0.78 0.001% * 0.0331% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 12.15 +/- 0.49 0.001% * 0.0421% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 16.03 +/- 0.42 0.000% * 0.1873% (0.99 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 19.50 +/- 0.59 0.000% * 0.1444% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.71 +/- 0.53 0.000% * 0.1824% (0.97 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 19.20 +/- 0.65 0.000% * 0.0374% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1548 (2.75, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.982, support = 7.07, residual support = 287.7: * QE LYS+ 121 - HB2 LYS+ 121 3.63 +/- 0.34 85.487% * 57.7122% (1.00 7.17 317.03) = 88.987% kept HB3 HIS 122 - HB2 LYS+ 121 5.24 +/- 0.64 14.510% * 42.0803% (0.84 6.26 50.25) = 11.013% kept HG2 GLN 30 - HB2 LYS+ 121 22.99 +/- 0.82 0.001% * 0.1105% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 23.90 +/- 1.05 0.001% * 0.0721% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 121 26.37 +/- 0.70 0.001% * 0.0248% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1549 (3.94, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.28, residual support = 317.0: * O T HA LYS+ 121 - HG2 LYS+ 121 2.06 +/- 0.20 99.713% * 98.3860% (1.00 7.28 317.03) = 99.999% kept QB SER 117 - HG2 LYS+ 121 6.25 +/- 0.40 0.185% * 0.2259% (0.84 0.02 0.02) = 0.000% HA ALA 120 - HG2 LYS+ 121 6.63 +/- 0.10 0.100% * 0.2066% (0.76 0.02 2.06) = 0.000% HB THR 94 - HG2 LYS+ 121 16.92 +/- 0.56 0.000% * 0.2680% (0.99 0.02 0.02) = 0.000% HA PHE 60 - HG2 LYS+ 121 13.97 +/- 0.33 0.001% * 0.0752% (0.28 0.02 0.02) = 0.000% T HA LYS+ 65 - HG2 LYS+ 121 17.76 +/- 0.62 0.000% * 0.0922% (0.34 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 25.80 +/- 0.62 0.000% * 0.2558% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 26.10 +/- 0.35 0.000% * 0.2680% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 LYS+ 121 22.92 +/- 1.14 0.000% * 0.1112% (0.41 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 121 23.53 +/- 0.62 0.000% * 0.1112% (0.41 0.02 0.02) = 0.000% Distance limit 3.87 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 = 7.79, residual support = 317.0: * O T HB2 LYS+ 121 - HG2 LYS+ 121 2.91 +/- 0.10 99.479% * 98.6712% (1.00 7.79 317.03) = 100.000% kept HB2 LEU 123 - HG2 LYS+ 121 7.10 +/- 0.39 0.495% * 0.0782% (0.31 0.02 2.42) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 13.72 +/- 1.36 0.013% * 0.1333% (0.53 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 17.93 +/- 0.49 0.002% * 0.2528% (1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 121 17.99 +/- 0.99 0.002% * 0.2273% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 121 15.80 +/- 0.80 0.004% * 0.0705% (0.28 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 121 17.13 +/- 0.26 0.002% * 0.0782% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 20.81 +/- 0.97 0.001% * 0.1537% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 121 19.61 +/- 0.46 0.001% * 0.0864% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 24.52 +/- 0.70 0.000% * 0.2484% (0.98 0.02 0.02) = 0.000% Distance limit 3.84 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 = 317.0: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.992% * 99.4778% (1.00 6.31 317.03) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.65 +/- 0.11 0.007% * 0.1534% (0.49 0.02 2.42) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 12.63 +/- 0.41 0.001% * 0.1911% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HG2 LYS+ 121 16.12 +/- 0.90 0.000% * 0.1075% (0.34 0.02 0.02) = 0.000% T HG LEU 31 - HG2 LYS+ 121 21.08 +/- 1.02 0.000% * 0.0702% (0.22 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1553 (1.50, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 0.826, support = 7.02, residual support = 317.0: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.76 +/- 0.15 51.295% * 73.1299% (1.00 6.77 317.03) = 74.841% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 2.79 +/- 0.19 48.661% * 25.9142% (0.31 7.77 317.03) = 25.159% kept HG LEU 104 - HG2 LYS+ 121 9.88 +/- 0.53 0.026% * 0.0667% (0.31 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 LYS+ 121 12.80 +/- 0.90 0.006% * 0.1730% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 121 12.25 +/- 0.72 0.007% * 0.0378% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG2 LYS+ 121 13.71 +/- 0.54 0.003% * 0.0481% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 18.48 +/- 0.35 0.001% * 0.2141% (0.99 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 22.31 +/- 0.46 0.000% * 0.2085% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 21.95 +/- 0.56 0.000% * 0.1651% (0.76 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG2 LYS+ 121 21.79 +/- 0.66 0.000% * 0.0427% (0.20 0.02 0.02) = 0.000% Distance limit 2.99 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 = 317.0: * O QE LYS+ 121 - HG2 LYS+ 121 2.47 +/- 0.50 99.644% * 99.3314% (1.00 6.31 317.03) = 99.999% kept HB3 HIS 122 - HG2 LYS+ 121 7.13 +/- 0.39 0.356% * 0.2628% (0.84 0.02 50.25) = 0.001% HG2 GLN 30 - HG2 LYS+ 121 24.72 +/- 0.55 0.000% * 0.2161% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 25.07 +/- 0.91 0.000% * 0.1411% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 121 28.67 +/- 0.69 0.000% * 0.0485% (0.15 0.02 0.02) = 0.000% Distance limit 3.95 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 = 6.69, residual support = 317.0: * O T HA LYS+ 121 - HG3 LYS+ 121 3.25 +/- 0.18 96.967% * 97.5672% (1.00 6.69 317.03) = 99.994% kept QB SER 117 - HG3 LYS+ 121 6.65 +/- 0.57 1.778% * 0.2435% (0.84 0.02 0.02) = 0.005% HA ALA 120 - HG3 LYS+ 121 7.62 +/- 0.10 0.603% * 0.2228% (0.76 0.02 2.06) = 0.001% HB THR 94 - QD2 LEU 73 11.26 +/- 1.42 0.087% * 0.0985% (0.34 0.02 0.02) = 0.000% HA PHE 60 - QD2 LEU 73 9.21 +/- 0.92 0.253% * 0.0276% (0.09 0.02 0.02) = 0.000% HA2 GLY 16 - QD2 LEU 73 10.28 +/- 0.82 0.117% * 0.0409% (0.14 0.02 0.02) = 0.000% T HA LYS+ 65 - QD2 LEU 73 10.49 +/- 0.52 0.095% * 0.0339% (0.12 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 121 15.61 +/- 0.72 0.009% * 0.2889% (0.99 0.02 0.02) = 0.000% HA PHE 60 - HG3 LYS+ 121 13.17 +/- 0.40 0.024% * 0.0811% (0.28 0.02 0.02) = 0.000% QB SER 48 - QD2 LEU 73 14.29 +/- 0.92 0.015% * 0.0940% (0.32 0.02 0.02) = 0.000% QB SER 85 - QD2 LEU 73 13.68 +/- 0.90 0.020% * 0.0409% (0.14 0.02 0.02) = 0.000% T HA LYS+ 121 - QD2 LEU 73 16.05 +/- 0.81 0.007% * 0.0994% (0.34 0.02 0.02) = 0.000% QB SER 117 - QD2 LEU 73 16.29 +/- 0.97 0.007% * 0.0830% (0.28 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 121 17.32 +/- 0.73 0.004% * 0.0994% (0.34 0.02 0.02) = 0.000% HA ALA 120 - QD2 LEU 73 16.84 +/- 0.74 0.005% * 0.0760% (0.26 0.02 0.02) = 0.000% HA2 GLY 51 - QD2 LEU 73 18.00 +/- 0.96 0.004% * 0.0985% (0.34 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 24.77 +/- 0.74 0.001% * 0.2758% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 25.44 +/- 0.53 0.000% * 0.2889% (0.99 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 121 22.17 +/- 0.70 0.001% * 0.1198% (0.41 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 121 22.27 +/- 1.17 0.001% * 0.1198% (0.41 0.02 0.02) = 0.000% Distance limit 4.77 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 = 7.22, residual support = 317.0: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.79 +/- 0.19 99.163% * 97.9976% (1.00 7.22 317.03) = 99.999% kept HD2 LYS+ 74 - QD2 LEU 73 7.09 +/- 0.65 0.487% * 0.0562% (0.21 0.02 45.43) = 0.000% T HB2 LEU 123 - HG3 LYS+ 121 8.20 +/- 0.37 0.177% * 0.0838% (0.31 0.02 2.42) = 0.000% HB VAL 83 - QD2 LEU 73 10.12 +/- 0.74 0.052% * 0.0908% (0.33 0.02 0.02) = 0.000% QD LYS+ 65 - QD2 LEU 73 11.09 +/- 0.73 0.029% * 0.0924% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 12.52 +/- 1.35 0.018% * 0.1429% (0.53 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 73 12.54 +/- 0.63 0.014% * 0.0831% (0.31 0.02 0.02) = 0.000% QB ALA 57 - QD2 LEU 73 11.56 +/- 0.75 0.023% * 0.0286% (0.11 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD2 LEU 73 14.49 +/- 0.92 0.006% * 0.0926% (0.34 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 121 17.08 +/- 0.95 0.002% * 0.2436% (0.90 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 17.64 +/- 0.51 0.002% * 0.2710% (1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.56 +/- 1.05 0.009% * 0.0487% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 121 15.51 +/- 0.96 0.004% * 0.0755% (0.28 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.36 +/- 1.36 0.007% * 0.0316% (0.12 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 121 16.69 +/- 0.39 0.002% * 0.0838% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 19.67 +/- 1.00 0.001% * 0.1647% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 18.80 +/- 0.59 0.001% * 0.0926% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 22.92 +/- 0.74 0.000% * 0.2662% (0.98 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 17.30 +/- 0.66 0.002% * 0.0286% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 73 20.02 +/- 1.42 0.001% * 0.0257% (0.09 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1557 (1.15, 0.80, 24.39 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 317.0: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.899% * 98.7203% (1.00 6.31 317.03) = 100.000% kept QB ALA 20 - QD2 LEU 73 6.16 +/- 0.49 0.060% * 0.0854% (0.27 0.02 0.02) = 0.000% QG2 VAL 107 - HG3 LYS+ 121 9.06 +/- 0.48 0.006% * 0.2887% (0.92 0.02 0.02) = 0.000% T HB3 LEU 31 - QD2 LEU 73 7.22 +/- 0.59 0.024% * 0.0296% (0.09 0.02 1.30) = 0.000% HG13 ILE 119 - HG3 LYS+ 121 9.11 +/- 0.54 0.005% * 0.0965% (0.31 0.02 0.99) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 11.06 +/- 0.63 0.002% * 0.1522% (0.49 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 73 11.35 +/- 1.10 0.002% * 0.0984% (0.31 0.02 0.02) = 0.000% HG13 ILE 103 - QD2 LEU 73 10.75 +/- 1.22 0.002% * 0.0519% (0.17 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD2 LEU 73 16.12 +/- 0.90 0.000% * 0.1066% (0.34 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 73 13.71 +/- 0.83 0.000% * 0.0329% (0.11 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 20.64 +/- 0.55 0.000% * 0.2504% (0.80 0.02 0.02) = 0.000% T HB3 LEU 31 - HG3 LYS+ 121 19.01 +/- 0.81 0.000% * 0.0869% (0.28 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1558 (0.80, 0.80, 24.39 ppm): 2 diagonal assignments: * HG3 LYS+ 121 - HG3 LYS+ 121 (1.00) kept QD2 LEU 73 - QD2 LEU 73 (0.12) kept Peak 1559 (1.50, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 0.608, support = 6.73, residual support = 317.0: O T HB3 LYS+ 121 - HG3 LYS+ 121 2.33 +/- 0.09 78.057% * 25.6092% (0.31 7.10 317.03) = 56.735% kept * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.92 +/- 0.15 20.910% * 72.8997% (1.00 6.24 317.03) = 43.263% kept QG2 THR 26 - QD2 LEU 73 5.52 +/- 0.38 0.501% * 0.0769% (0.33 0.02 0.02) = 0.001% HB2 LYS+ 74 - QD2 LEU 73 5.72 +/- 0.29 0.379% * 0.0609% (0.26 0.02 45.43) = 0.001% HG LEU 104 - HG3 LYS+ 121 8.51 +/- 0.54 0.036% * 0.0721% (0.31 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD2 LEU 73 8.17 +/- 0.44 0.045% * 0.0158% (0.07 0.02 45.43) = 0.000% HG2 LYS+ 65 - QD2 LEU 73 11.12 +/- 1.00 0.008% * 0.0790% (0.34 0.02 0.02) = 0.000% T QD LYS+ 66 - HG3 LYS+ 121 12.95 +/- 0.98 0.003% * 0.1871% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - QD2 LEU 73 8.56 +/- 0.81 0.039% * 0.0140% (0.06 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 121 11.15 +/- 0.80 0.007% * 0.0409% (0.18 0.02 0.02) = 0.000% T QD LYS+ 66 - QD2 LEU 73 12.72 +/- 0.43 0.003% * 0.0638% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 121 13.19 +/- 0.77 0.003% * 0.0520% (0.22 0.02 0.02) = 0.000% HG LEU 104 - QD2 LEU 73 11.74 +/- 0.91 0.005% * 0.0246% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 18.06 +/- 0.36 0.000% * 0.2316% (0.99 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD2 LEU 73 15.55 +/- 1.05 0.001% * 0.0797% (0.34 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD2 LEU 73 14.17 +/- 1.05 0.002% * 0.0246% (0.11 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 21.08 +/- 0.50 0.000% * 0.2255% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 20.75 +/- 0.58 0.000% * 0.1786% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 73 16.94 +/- 1.39 0.001% * 0.0177% (0.08 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG3 LYS+ 121 20.69 +/- 0.71 0.000% * 0.0462% (0.20 0.02 0.02) = 0.000% Distance limit 3.61 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 = 317.0: * O QE LYS+ 121 - HG3 LYS+ 121 2.70 +/- 0.46 93.068% * 98.9477% (1.00 6.00 317.03) = 99.993% kept HG2 GLN 30 - QD2 LEU 73 5.00 +/- 1.08 6.322% * 0.0773% (0.23 0.02 4.56) = 0.005% HB3 HIS 122 - HG3 LYS+ 121 6.92 +/- 0.60 0.499% * 0.2755% (0.84 0.02 50.25) = 0.001% HB3 ASN 28 - QD2 LEU 73 9.31 +/- 0.47 0.084% * 0.0504% (0.15 0.02 0.20) = 0.000% HB3 HIS 122 - QD2 LEU 73 12.51 +/- 0.78 0.014% * 0.0939% (0.28 0.02 0.02) = 0.000% QE LYS+ 121 - QD2 LEU 73 14.61 +/- 1.27 0.005% * 0.1125% (0.34 0.02 0.02) = 0.000% HB3 ASP- 78 - QD2 LEU 73 14.15 +/- 0.93 0.007% * 0.0174% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 23.28 +/- 0.61 0.000% * 0.2266% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 23.44 +/- 0.88 0.000% * 0.1479% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 121 27.38 +/- 0.80 0.000% * 0.0509% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 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 = 7.24, residual support = 316.8: * T HA LYS+ 121 - HD2 LYS+ 121 3.41 +/- 0.65 72.262% * 97.8609% (1.00 7.25 317.03) = 99.929% kept QB SER 117 - HD2 LYS+ 121 5.44 +/- 1.76 20.787% * 0.2255% (0.84 0.02 0.02) = 0.066% T HA ALA 120 - HD2 LYS+ 121 6.97 +/- 0.43 1.194% * 0.2063% (0.76 0.02 2.06) = 0.003% T HA LYS+ 65 - QD LYS+ 66 5.83 +/- 0.24 3.897% * 0.0115% (0.04 0.02 26.97) = 0.001% HA ALA 120 - QD LYS+ 66 8.41 +/- 0.78 0.579% * 0.0257% (0.10 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 74 8.54 +/- 0.53 0.422% * 0.0117% (0.04 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 74 10.56 +/- 0.75 0.116% * 0.0398% (0.15 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 74 11.17 +/- 0.79 0.081% * 0.0417% (0.15 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 15.58 +/- 1.10 0.012% * 0.2676% (0.99 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 66 11.22 +/- 0.90 0.092% * 0.0336% (0.12 0.02 0.02) = 0.000% HA PHE 60 - QD LYS+ 66 9.49 +/- 0.66 0.296% * 0.0093% (0.03 0.02 0.02) = 0.000% HA PHE 60 - HD2 LYS+ 121 12.98 +/- 0.63 0.032% * 0.0751% (0.28 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 74 12.44 +/- 0.56 0.040% * 0.0417% (0.15 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 66 11.23 +/- 0.63 0.078% * 0.0138% (0.05 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 12.98 +/- 0.73 0.036% * 0.0280% (0.10 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 121 17.40 +/- 0.83 0.005% * 0.0921% (0.34 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 74 12.94 +/- 0.53 0.032% * 0.0144% (0.05 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 74 14.95 +/- 0.64 0.014% * 0.0173% (0.06 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 24.74 +/- 1.21 0.001% * 0.2676% (0.99 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 24.57 +/- 0.95 0.001% * 0.2554% (0.95 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 74 16.28 +/- 0.68 0.008% * 0.0173% (0.06 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 18.45 +/- 0.73 0.004% * 0.0333% (0.12 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 121 22.49 +/- 0.74 0.001% * 0.1110% (0.41 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 121 22.64 +/- 1.15 0.001% * 0.1110% (0.41 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 74 18.99 +/- 0.60 0.003% * 0.0352% (0.13 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 20.59 +/- 0.73 0.002% * 0.0333% (0.12 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 74 21.54 +/- 0.63 0.001% * 0.0421% (0.16 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 74 20.87 +/- 0.61 0.002% * 0.0322% (0.12 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 22.13 +/- 0.76 0.001% * 0.0318% (0.12 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 66 24.84 +/- 0.56 0.001% * 0.0138% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (1.66, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 0.886, support = 7.19, residual support = 298.6: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.31 +/- 0.46 22.083% * 94.4670% (1.00 7.74 317.03) = 87.443% kept O HD2 LYS+ 74 - HD3 LYS+ 74 1.75 +/- 0.00 77.815% * 3.8495% (0.09 3.34 170.52) = 12.557% kept T QD LYS+ 65 - QD LYS+ 66 6.00 +/- 0.42 0.056% * 0.0303% (0.12 0.02 26.97) = 0.000% HB2 LEU 123 - HD2 LYS+ 121 7.82 +/- 0.64 0.012% * 0.0753% (0.31 0.02 2.42) = 0.000% QB ALA 57 - HD3 LYS+ 74 7.24 +/- 0.56 0.018% * 0.0117% (0.05 0.02 0.02) = 0.000% HB2 LEU 123 - QD LYS+ 66 8.29 +/- 0.80 0.009% * 0.0094% (0.04 0.02 0.02) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 13.70 +/- 1.44 0.000% * 0.1284% (0.53 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 11.14 +/- 0.88 0.001% * 0.0303% (0.12 0.02 0.02) = 0.000% T QD LYS+ 65 - HD3 LYS+ 74 11.71 +/- 0.93 0.001% * 0.0380% (0.16 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 74 10.32 +/- 0.80 0.002% * 0.0130% (0.05 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD2 LYS+ 121 14.53 +/- 1.83 0.000% * 0.0678% (0.28 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 17.56 +/- 0.66 0.000% * 0.2435% (1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 18.36 +/- 1.76 0.000% * 0.2188% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 74 13.75 +/- 0.81 0.000% * 0.0373% (0.15 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 66 11.08 +/- 0.54 0.001% * 0.0094% (0.04 0.02 0.02) = 0.000% QB ALA 57 - HD2 LYS+ 121 16.17 +/- 0.75 0.000% * 0.0753% (0.31 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 LYS+ 121 19.72 +/- 1.32 0.000% * 0.1480% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 LYS+ 121 18.22 +/- 1.29 0.000% * 0.0832% (0.34 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 15.06 +/- 0.85 0.000% * 0.0184% (0.08 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 23.45 +/- 0.80 0.000% * 0.2392% (0.98 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HD3 LYS+ 74 19.20 +/- 0.65 0.000% * 0.0381% (0.16 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 18.63 +/- 0.58 0.000% * 0.0272% (0.11 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 66 17.60 +/- 0.86 0.000% * 0.0103% (0.04 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 20.19 +/- 1.19 0.000% * 0.0160% (0.07 0.02 0.02) = 0.000% T QD LYS+ 38 - HD3 LYS+ 74 23.35 +/- 0.57 0.000% * 0.0341% (0.14 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 74 21.94 +/- 1.11 0.000% * 0.0200% (0.08 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 24.07 +/- 0.60 0.000% * 0.0297% (0.12 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 74 20.58 +/- 0.70 0.000% * 0.0106% (0.04 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 66 20.31 +/- 0.97 0.000% * 0.0084% (0.03 0.02 0.02) = 0.000% HB2 LEU 123 - HD3 LYS+ 74 22.18 +/- 0.61 0.000% * 0.0117% (0.05 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1563 (1.15, 1.50, 29.95 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 6.77, residual support = 317.0: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.76 +/- 0.15 96.391% * 98.8722% (1.00 6.77 317.03) = 99.998% kept QB ALA 20 - HD3 LYS+ 74 5.39 +/- 0.46 2.230% * 0.0365% (0.12 0.02 8.15) = 0.001% QG2 VAL 107 - HD2 LYS+ 121 8.56 +/- 1.21 0.155% * 0.2696% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD2 LYS+ 121 8.47 +/- 0.88 0.154% * 0.0901% (0.31 0.02 0.99) = 0.000% HG13 ILE 119 - QD LYS+ 66 8.24 +/- 1.57 0.998% * 0.0112% (0.04 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 12.01 +/- 0.59 0.016% * 0.1421% (0.49 0.02 0.02) = 0.000% QG2 VAL 107 - HD3 LYS+ 74 11.75 +/- 0.60 0.018% * 0.0420% (0.14 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 12.47 +/- 0.77 0.013% * 0.0335% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 12.80 +/- 0.90 0.011% * 0.0363% (0.12 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 20.89 +/- 0.61 0.001% * 0.2338% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 15.29 +/- 0.35 0.004% * 0.0291% (0.10 0.02 0.02) = 0.000% HB3 LEU 31 - HD2 LYS+ 121 20.13 +/- 1.04 0.001% * 0.0812% (0.28 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 74 15.15 +/- 0.68 0.004% * 0.0141% (0.05 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 74 17.39 +/- 0.59 0.002% * 0.0222% (0.08 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 74 17.39 +/- 0.71 0.002% * 0.0127% (0.04 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 18.45 +/- 0.90 0.001% * 0.0177% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HD3 LYS+ 74 21.79 +/- 0.66 0.000% * 0.0456% (0.16 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 66 20.61 +/- 0.71 0.001% * 0.0101% (0.03 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.24, residual support = 317.0: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.92 +/- 0.15 93.146% * 99.2359% (1.00 6.24 317.03) = 99.998% kept QD2 LEU 123 - QD LYS+ 66 4.91 +/- 0.63 6.391% * 0.0193% (0.06 0.02 0.02) = 0.001% QD2 LEU 123 - HD2 LYS+ 121 9.02 +/- 0.52 0.122% * 0.1548% (0.49 0.02 2.42) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 11.51 +/- 1.23 0.031% * 0.1929% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HD3 LYS+ 74 8.17 +/- 0.44 0.209% * 0.0169% (0.05 0.02 45.43) = 0.000% QD1 ILE 56 - HD3 LYS+ 74 10.96 +/- 0.51 0.036% * 0.0301% (0.09 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 12.95 +/- 0.98 0.014% * 0.0396% (0.12 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 12.14 +/- 0.76 0.021% * 0.0240% (0.08 0.02 0.02) = 0.000% T QD2 LEU 73 - HD2 LYS+ 121 15.55 +/- 1.05 0.005% * 0.1085% (0.34 0.02 0.02) = 0.000% T QD2 LEU 73 - QD LYS+ 66 12.72 +/- 0.43 0.015% * 0.0135% (0.04 0.02 0.02) = 0.000% HG LEU 31 - HD2 LYS+ 121 20.46 +/- 1.14 0.001% * 0.0708% (0.22 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 74 15.06 +/- 0.84 0.005% * 0.0110% (0.03 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 74 17.94 +/- 0.68 0.002% * 0.0242% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HD3 LYS+ 74 20.69 +/- 0.71 0.001% * 0.0496% (0.16 0.02 0.02) = 0.000% HG LEU 31 - QD LYS+ 66 20.32 +/- 1.06 0.001% * 0.0088% (0.03 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1565 (1.50, 1.50, 29.95 ppm): 3 diagonal assignments: * HD2 LYS+ 121 - HD2 LYS+ 121 (1.00) kept QD LYS+ 66 - QD LYS+ 66 (0.10) kept HD3 LYS+ 74 - HD3 LYS+ 74 (0.03) kept Peak 1566 (2.75, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 317.0: * O QE LYS+ 121 - HD2 LYS+ 121 2.33 +/- 0.16 99.396% * 99.0341% (1.00 6.15 317.03) = 99.999% kept HB3 HIS 122 - HD2 LYS+ 121 7.14 +/- 0.99 0.218% * 0.2689% (0.84 0.02 50.25) = 0.001% HB3 HIS 122 - QD LYS+ 66 7.10 +/- 1.55 0.365% * 0.0334% (0.10 0.02 0.02) = 0.000% QE LYS+ 121 - QD LYS+ 66 12.69 +/- 0.78 0.005% * 0.0400% (0.12 0.02 0.02) = 0.000% T HG2 GLN 30 - HD3 LYS+ 74 13.67 +/- 0.49 0.003% * 0.0345% (0.11 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 74 10.90 +/- 0.68 0.011% * 0.0077% (0.02 0.02 0.02) = 0.000% HB3 HIS 122 - HD3 LYS+ 74 17.20 +/- 0.72 0.001% * 0.0419% (0.13 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 24.10 +/- 0.92 0.000% * 0.2211% (0.69 0.02 0.02) = 0.000% QE LYS+ 121 - HD3 LYS+ 74 19.67 +/- 1.18 0.000% * 0.0502% (0.16 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 24.44 +/- 1.11 0.000% * 0.1443% (0.45 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 74 18.21 +/- 0.67 0.000% * 0.0225% (0.07 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 20.04 +/- 0.53 0.000% * 0.0275% (0.09 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 121 27.34 +/- 1.22 0.000% * 0.0497% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 24.44 +/- 0.67 0.000% * 0.0179% (0.06 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 66 24.73 +/- 0.91 0.000% * 0.0062% (0.02 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1567 (4.88, 4.88, 56.57 ppm): 1 diagonal assignment: * HA HIS 122 - HA HIS 122 (1.00) kept Peak 1568 (3.45, 4.88, 56.57 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 67.8: * O T HB2 HIS 122 - HA HIS 122 2.45 +/- 0.02 99.998% * 98.7181% (1.00 2.76 67.79) = 100.000% kept HA LYS+ 112 - HA HIS 122 15.04 +/- 0.18 0.002% * 0.6409% (0.90 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 19.78 +/- 0.42 0.000% * 0.6409% (0.90 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1569 (2.76, 4.88, 56.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.66, residual support = 67.8: * O T HB3 HIS 122 - HA HIS 122 2.79 +/- 0.30 99.340% * 99.0459% (1.00 3.66 67.79) = 99.997% kept QE LYS+ 121 - HA HIS 122 6.83 +/- 0.62 0.659% * 0.4521% (0.84 0.02 50.25) = 0.003% HG2 GLN 30 - HA HIS 122 21.37 +/- 0.68 0.001% * 0.1846% (0.34 0.02 0.02) = 0.000% HB3 ASN 28 - HA HIS 122 23.44 +/- 1.13 0.000% * 0.0948% (0.18 0.02 0.02) = 0.000% HB3 ASP- 78 - HA HIS 122 27.81 +/- 0.72 0.000% * 0.2225% (0.41 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1570 (4.88, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 67.8: * O T HA HIS 122 - HB2 HIS 122 2.45 +/- 0.02 99.986% * 99.0680% (1.00 2.76 67.79) = 100.000% kept HA VAL 41 - HB2 HIS 122 11.24 +/- 0.99 0.013% * 0.5743% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HB2 HIS 122 17.17 +/- 0.45 0.001% * 0.1788% (0.25 0.02 0.02) = 0.000% HA MET 92 - HB2 HIS 122 21.67 +/- 0.26 0.000% * 0.1788% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 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 = 67.8: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 99.991% * 99.0136% (1.00 3.54 67.79) = 100.000% kept QE LYS+ 121 - HB2 HIS 122 8.49 +/- 0.56 0.008% * 0.4674% (0.84 0.02 50.25) = 0.000% HG2 GLN 30 - HB2 HIS 122 20.07 +/- 0.77 0.000% * 0.1909% (0.34 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 HIS 122 22.90 +/- 1.28 0.000% * 0.0980% (0.18 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 HIS 122 26.47 +/- 0.73 0.000% * 0.2301% (0.41 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 1573 (4.88, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.66, residual support = 67.8: * O T HA HIS 122 - HB3 HIS 122 2.79 +/- 0.30 99.978% * 99.2949% (1.00 3.66 67.79) = 100.000% kept HA VAL 41 - HB3 HIS 122 11.83 +/- 1.44 0.019% * 0.4345% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HB3 HIS 122 16.70 +/- 0.69 0.002% * 0.1353% (0.25 0.02 0.02) = 0.000% HA MET 92 - HB3 HIS 122 20.66 +/- 0.39 0.001% * 0.1353% (0.25 0.02 0.02) = 0.000% Distance limit 3.81 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 = 67.8: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 99.999% * 98.9964% (1.00 3.54 67.79) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 13.22 +/- 0.39 0.001% * 0.5018% (0.90 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 17.69 +/- 0.51 0.000% * 0.5018% (0.90 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 1575 (2.76, 2.76, 31.73 ppm): 1 diagonal assignment: * HB3 HIS 122 - HB3 HIS 122 (1.00) kept Peak 1576 (4.38, 4.38, 55.67 ppm): 1 diagonal assignment: * HA LEU 123 - HA LEU 123 (1.00) kept Peak 1577 (1.68, 4.38, 55.67 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 193.8: * O T HB2 LEU 123 - HA LEU 123 2.99 +/- 0.08 99.609% * 97.7989% (1.00 6.00 193.84) = 100.000% kept HB2 LYS+ 121 - HA LEU 123 7.79 +/- 0.26 0.322% * 0.1006% (0.31 0.02 2.42) = 0.000% T QD LYS+ 99 - HA LEU 123 11.12 +/- 0.89 0.043% * 0.1340% (0.41 0.02 0.02) = 0.000% QD LYS+ 65 - HA LEU 123 13.08 +/- 0.66 0.015% * 0.1112% (0.34 0.02 0.02) = 0.000% T QD LYS+ 106 - HA LEU 123 16.28 +/- 0.65 0.004% * 0.1462% (0.45 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 19.00 +/- 1.20 0.002% * 0.3009% (0.92 0.02 0.02) = 0.000% QD LYS+ 38 - HA LEU 123 18.66 +/- 1.09 0.002% * 0.1846% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 20.19 +/- 0.71 0.001% * 0.2924% (0.90 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 21.66 +/- 0.31 0.001% * 0.3253% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 21.02 +/- 0.98 0.001% * 0.2109% (0.65 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 23.50 +/- 0.38 0.000% * 0.2610% (0.80 0.02 0.02) = 0.000% HB VAL 83 - HA LEU 123 27.79 +/- 0.83 0.000% * 0.1340% (0.41 0.02 0.02) = 0.000% Distance limit 3.19 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 = 5.93, residual support = 193.8: * O T HB3 LEU 123 - HA LEU 123 2.57 +/- 0.13 99.997% * 98.8235% (1.00 5.93 193.84) = 100.000% kept QB ALA 57 - HA LEU 123 16.10 +/- 0.29 0.002% * 0.2892% (0.87 0.02 0.02) = 0.000% QD LYS+ 33 - HA LEU 123 20.35 +/- 1.70 0.000% * 0.3335% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 21.04 +/- 0.51 0.000% * 0.2991% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 20.53 +/- 0.86 0.000% * 0.1888% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LEU 123 24.53 +/- 0.83 0.000% * 0.0660% (0.20 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1579 (1.85, 4.38, 55.67 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 193.8: * O T HG LEU 123 - HA LEU 123 3.56 +/- 0.48 93.351% * 96.0307% (0.69 5.42 193.84) = 99.991% kept QB LYS+ 66 - HA LEU 123 5.87 +/- 0.47 5.842% * 0.0796% (0.15 0.02 0.02) = 0.005% HG3 PRO 68 - HA LEU 123 10.42 +/- 1.99 0.668% * 0.4763% (0.92 0.02 0.02) = 0.004% HB3 ASP- 105 - HA LEU 123 11.63 +/- 0.54 0.092% * 0.4309% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 15.39 +/- 0.39 0.017% * 0.2714% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 123 18.80 +/- 0.58 0.005% * 0.4627% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 123 18.65 +/- 0.96 0.006% * 0.2121% (0.41 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 123 17.40 +/- 0.92 0.008% * 0.1434% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 20.83 +/- 0.97 0.003% * 0.3746% (0.73 0.02 0.02) = 0.000% T HB ILE 56 - HA LEU 123 18.45 +/- 0.38 0.006% * 0.0904% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 24.14 +/- 0.44 0.001% * 0.4475% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 24.35 +/- 0.52 0.001% * 0.3544% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 28.77 +/- 0.90 0.000% * 0.3338% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 28.96 +/- 0.50 0.000% * 0.2921% (0.57 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.17 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 193.8: * T QD1 LEU 123 - HA LEU 123 2.11 +/- 0.45 99.860% * 98.7156% (1.00 6.05 193.84) = 100.000% kept QG1 VAL 70 - HA LEU 123 8.60 +/- 0.81 0.074% * 0.3013% (0.92 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 123 10.16 +/- 0.91 0.054% * 0.1113% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 123 12.02 +/- 0.65 0.009% * 0.2727% (0.84 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 123 15.39 +/- 0.61 0.002% * 0.2727% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 123 16.66 +/- 0.75 0.001% * 0.3264% (1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 2 structures by 0.06 A, kept. Peak 1581 (0.82, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 193.8: * T QD2 LEU 123 - HA LEU 123 2.83 +/- 0.13 99.888% * 99.7129% (1.00 4.76 193.84) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 9.14 +/- 0.27 0.093% * 0.2041% (0.49 0.02 2.42) = 0.000% HB3 LEU 104 - HA LEU 123 12.02 +/- 0.65 0.019% * 0.0830% (0.20 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.03 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 193.8: * O T HA LEU 123 - HB2 LEU 123 2.99 +/- 0.08 99.969% * 98.3857% (1.00 6.00 193.84) = 100.000% kept HA ASP- 113 - HB2 LEU 123 13.70 +/- 0.42 0.011% * 0.1725% (0.53 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 15.56 +/- 0.48 0.005% * 0.3215% (0.98 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 15.78 +/- 0.85 0.005% * 0.1725% (0.53 0.02 0.02) = 0.000% T HA LYS+ 99 - HB2 LEU 123 17.15 +/- 0.81 0.003% * 0.2845% (0.87 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 123 15.33 +/- 0.41 0.006% * 0.1231% (0.38 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 23.19 +/- 0.97 0.000% * 0.3165% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LEU 123 22.87 +/- 1.01 0.001% * 0.1119% (0.34 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 123 28.60 +/- 1.80 0.000% * 0.1119% (0.34 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1583 (1.68, 1.68, 43.16 ppm): 1 diagonal assignment: * HB2 LEU 123 - HB2 LEU 123 (1.00) kept Peak 1585 (1.85, 1.68, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.32, residual support = 193.8: * O T HG LEU 123 - HB2 LEU 123 2.30 +/- 0.20 99.884% * 95.9593% (0.69 5.32 193.84) = 100.000% kept QB LYS+ 66 - HB2 LEU 123 7.62 +/- 0.51 0.100% * 0.0810% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LEU 123 11.42 +/- 0.59 0.007% * 0.4387% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LEU 123 13.24 +/- 1.97 0.006% * 0.4848% (0.92 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 14.90 +/- 0.41 0.001% * 0.2763% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 18.71 +/- 0.53 0.000% * 0.4710% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 LEU 123 18.88 +/- 0.95 0.000% * 0.2159% (0.41 0.02 0.02) = 0.000% T HB VAL 41 - HB2 LEU 123 18.77 +/- 0.81 0.000% * 0.1460% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 22.68 +/- 0.84 0.000% * 0.3814% (0.73 0.02 0.02) = 0.000% HB ILE 56 - HB2 LEU 123 17.77 +/- 0.52 0.001% * 0.0920% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 23.82 +/- 0.59 0.000% * 0.4556% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 23.44 +/- 0.48 0.000% * 0.3608% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 28.38 +/- 1.10 0.000% * 0.3398% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 29.10 +/- 0.51 0.000% * 0.2974% (0.57 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.01 A, kept. Peak 1586 (0.86, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 193.8: * O T QD1 LEU 123 - HB2 LEU 123 2.82 +/- 0.08 99.902% * 98.6937% (1.00 5.95 193.84) = 100.000% kept QG1 VAL 70 - HB2 LEU 123 10.45 +/- 0.72 0.045% * 0.3065% (0.92 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 123 12.30 +/- 0.61 0.015% * 0.2773% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 123 11.16 +/- 0.98 0.033% * 0.1132% (0.34 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 16.55 +/- 0.57 0.003% * 0.2773% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 18.39 +/- 0.69 0.001% * 0.3320% (1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1587 (0.82, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 193.8: * O T QD2 LEU 123 - HB2 LEU 123 2.94 +/- 0.27 99.722% * 99.7125% (1.00 4.75 193.84) = 99.999% kept T HG3 LYS+ 121 - HB2 LEU 123 8.20 +/- 0.37 0.256% * 0.2044% (0.49 0.02 2.42) = 0.001% HB3 LEU 104 - HB2 LEU 123 12.30 +/- 0.61 0.022% * 0.0831% (0.20 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.03 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 193.8: * O T HA LEU 123 - HG LEU 123 3.56 +/- 0.48 99.839% * 98.2158% (0.69 5.42 193.84) = 100.000% kept HA ILE 56 - HG LEU 123 13.90 +/- 0.60 0.036% * 0.3553% (0.67 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 123 12.95 +/- 0.61 0.055% * 0.1907% (0.36 0.02 0.02) = 0.000% HA PRO 58 - HG LEU 123 13.31 +/- 0.51 0.045% * 0.1360% (0.26 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 16.22 +/- 1.08 0.014% * 0.1907% (0.36 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 123 17.80 +/- 0.89 0.008% * 0.3144% (0.60 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 23.70 +/- 1.17 0.001% * 0.3498% (0.66 0.02 0.02) = 0.000% HA GLU- 15 - HG LEU 123 21.98 +/- 1.43 0.002% * 0.1236% (0.23 0.02 0.02) = 0.000% HA SER 13 - HG LEU 123 27.80 +/- 2.03 0.001% * 0.1236% (0.23 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1595 (1.68, 1.85, 26.16 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 5.32, residual support = 193.8: * O T HB2 LEU 123 - HG LEU 123 2.30 +/- 0.20 99.882% * 97.5244% (0.69 5.32 193.84) = 100.000% kept HB2 LYS+ 121 - HG LEU 123 7.26 +/- 0.38 0.107% * 0.1132% (0.21 0.02 2.42) = 0.000% QD LYS+ 99 - HG LEU 123 13.21 +/- 0.90 0.004% * 0.1507% (0.28 0.02 0.02) = 0.000% T QD LYS+ 65 - HG LEU 123 13.11 +/- 0.78 0.004% * 0.1251% (0.23 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG LEU 123 17.54 +/- 0.93 0.001% * 0.3288% (0.62 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 15.94 +/- 0.92 0.001% * 0.1644% (0.31 0.02 0.02) = 0.000% T HG3 PRO 93 - HG LEU 123 19.68 +/- 0.56 0.000% * 0.3658% (0.69 0.02 0.02) = 0.000% T QD LYS+ 102 - HG LEU 123 20.09 +/- 1.30 0.000% * 0.3385% (0.63 0.02 0.02) = 0.000% QD LYS+ 38 - HG LEU 123 21.13 +/- 1.16 0.000% * 0.2076% (0.39 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 21.61 +/- 0.64 0.000% * 0.2936% (0.55 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 21.67 +/- 1.20 0.000% * 0.2372% (0.44 0.02 0.02) = 0.000% HB VAL 83 - HG LEU 123 27.83 +/- 0.80 0.000% * 0.1507% (0.28 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1596 (1.63, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.22, residual support = 193.8: * O T HB3 LEU 123 - HG LEU 123 2.74 +/- 0.06 99.993% * 98.6656% (0.69 5.22 193.84) = 100.000% kept QB ALA 57 - HG LEU 123 14.54 +/- 0.44 0.005% * 0.3281% (0.60 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG LEU 123 18.53 +/- 0.54 0.001% * 0.3392% (0.62 0.02 0.02) = 0.000% T QD LYS+ 33 - HG LEU 123 22.22 +/- 1.77 0.000% * 0.3782% (0.69 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 20.09 +/- 1.02 0.001% * 0.2141% (0.39 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG LEU 123 22.19 +/- 0.86 0.000% * 0.0748% (0.14 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1597 (1.85, 1.85, 26.16 ppm): 1 diagonal assignment: * HG LEU 123 - HG LEU 123 (0.47) kept Peak 1598 (0.86, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 193.8: * O T QD1 LEU 123 - HG LEU 123 2.13 +/- 0.01 99.974% * 98.6183% (0.69 5.62 193.84) = 100.000% kept QG1 VAL 70 - HG LEU 123 10.40 +/- 1.01 0.009% * 0.3242% (0.63 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 123 10.11 +/- 1.33 0.014% * 0.1198% (0.23 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 13.32 +/- 0.63 0.002% * 0.2933% (0.57 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 15.59 +/- 0.85 0.001% * 0.2933% (0.57 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 123 18.13 +/- 0.95 0.000% * 0.3512% (0.69 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1599 (0.82, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 193.8: * O T QD2 LEU 123 - HG LEU 123 2.13 +/- 0.01 99.983% * 99.6927% (0.69 4.44 193.84) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.21 +/- 0.30 0.015% * 0.2185% (0.33 0.02 2.42) = 0.000% HB3 LEU 104 - HG LEU 123 13.32 +/- 0.63 0.002% * 0.0888% (0.14 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1600 (4.38, 0.86, 26.01 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 193.8: * T HA LEU 123 - QD1 LEU 123 2.11 +/- 0.45 99.940% * 98.3983% (1.00 6.05 193.84) = 100.000% kept HA ILE 56 - QD1 LEU 123 11.14 +/- 0.27 0.013% * 0.3189% (0.98 0.02 0.02) = 0.000% HA ASP- 113 - QD1 LEU 123 11.43 +/- 0.68 0.019% * 0.1712% (0.53 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 123 10.37 +/- 0.27 0.018% * 0.1221% (0.38 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 12.09 +/- 0.92 0.005% * 0.1712% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - QD1 LEU 123 13.53 +/- 0.85 0.003% * 0.2822% (0.87 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 18.32 +/- 1.04 0.000% * 0.3140% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - QD1 LEU 123 16.66 +/- 0.81 0.001% * 0.1110% (0.34 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 123 21.55 +/- 1.26 0.000% * 0.1110% (0.34 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1601 (1.68, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 193.8: * O T HB2 LEU 123 - QD1 LEU 123 2.82 +/- 0.08 98.222% * 97.7793% (1.00 5.95 193.84) = 99.998% kept HB2 LYS+ 121 - QD1 LEU 123 5.62 +/- 0.18 1.624% * 0.1015% (0.31 0.02 2.42) = 0.002% QD LYS+ 99 - QD1 LEU 123 9.91 +/- 0.80 0.062% * 0.1352% (0.41 0.02 0.02) = 0.000% QD LYS+ 65 - QD1 LEU 123 9.78 +/- 0.57 0.061% * 0.1122% (0.34 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 12.79 +/- 0.63 0.012% * 0.1475% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 14.91 +/- 0.62 0.005% * 0.2950% (0.90 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 15.86 +/- 0.24 0.003% * 0.3282% (1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 15.99 +/- 1.03 0.003% * 0.3036% (0.92 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 16.56 +/- 1.01 0.003% * 0.2128% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - QD1 LEU 123 16.45 +/- 0.83 0.003% * 0.1862% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 17.56 +/- 0.28 0.002% * 0.2634% (0.80 0.02 0.02) = 0.000% HB VAL 83 - QD1 LEU 123 22.00 +/- 0.63 0.000% * 0.1352% (0.41 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.04 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 193.8: * O T HB3 LEU 123 - QD1 LEU 123 3.00 +/- 0.29 99.948% * 22.0833% (1.00 0.02 193.84) = 99.958% kept QB ALA 57 - QD1 LEU 123 11.55 +/- 0.21 0.034% * 19.1557% (0.87 0.02 0.02) = 0.030% HD3 LYS+ 111 - QD1 LEU 123 15.70 +/- 0.55 0.005% * 19.8050% (0.90 0.02 0.02) = 0.005% QD LYS+ 33 - QD1 LEU 123 17.04 +/- 1.39 0.004% * 22.0833% (1.00 0.02 0.02) = 0.004% HD2 LYS+ 74 - QD1 LEU 123 15.46 +/- 0.73 0.006% * 12.5025% (0.57 0.02 0.02) = 0.004% HG3 ARG+ 54 - QD1 LEU 123 18.09 +/- 0.66 0.002% * 4.3703% (0.20 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 17 structures by 0.32 A, eliminated. Peak unassigned. Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 193.8: * O T HG LEU 123 - QD1 LEU 123 2.13 +/- 0.01 97.045% * 96.1649% (0.69 5.62 193.84) = 99.997% kept QB LYS+ 66 - QD1 LEU 123 4.04 +/- 0.55 2.866% * 0.0769% (0.15 0.02 0.02) = 0.002% HG3 PRO 68 - QD1 LEU 123 9.13 +/- 1.70 0.060% * 0.4602% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - QD1 LEU 123 8.90 +/- 0.43 0.019% * 0.4164% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 11.91 +/- 0.29 0.003% * 0.2623% (0.53 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 15.30 +/- 0.48 0.001% * 0.4471% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 123 15.09 +/- 0.87 0.001% * 0.2049% (0.41 0.02 0.02) = 0.000% HB VAL 41 - QD1 LEU 123 14.24 +/- 0.80 0.001% * 0.1386% (0.28 0.02 0.02) = 0.000% HB ILE 56 - QD1 LEU 123 13.10 +/- 0.30 0.002% * 0.0873% (0.18 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 17.37 +/- 0.98 0.000% * 0.3620% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 17.79 +/- 0.37 0.000% * 0.4324% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 18.02 +/- 0.44 0.000% * 0.3424% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 22.33 +/- 0.75 0.000% * 0.3225% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 22.79 +/- 0.41 0.000% * 0.2822% (0.57 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1604 (0.86, 0.86, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 123 - QD1 LEU 123 (1.00) kept Peak 1605 (0.82, 0.86, 26.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 193.8: * O T QD2 LEU 123 - QD1 LEU 123 2.12 +/- 0.02 99.931% * 99.7224% (1.00 4.92 193.84) = 100.000% kept HG3 LYS+ 121 - QD1 LEU 123 7.29 +/- 0.19 0.061% * 0.1974% (0.49 0.02 2.42) = 0.000% T HB3 LEU 104 - QD1 LEU 123 10.23 +/- 0.56 0.008% * 0.0803% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1606 (4.38, 0.82, 23.66 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 193.8: * T HA LEU 123 - QD2 LEU 123 2.83 +/- 0.13 99.930% * 97.9716% (1.00 4.76 193.84) = 100.000% kept HA ILE 56 - QD2 LEU 123 12.55 +/- 0.52 0.014% * 0.4039% (0.98 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 123 11.30 +/- 0.53 0.027% * 0.1547% (0.38 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 123 12.28 +/- 0.35 0.016% * 0.2168% (0.53 0.02 0.02) = 0.000% HA LEU 40 - QD2 LEU 123 14.29 +/- 0.83 0.007% * 0.2168% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - QD2 LEU 123 15.78 +/- 0.75 0.004% * 0.3574% (0.87 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 20.48 +/- 0.94 0.001% * 0.3977% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 123 18.08 +/- 0.82 0.002% * 0.1406% (0.34 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 123 22.69 +/- 1.40 0.000% * 0.1406% (0.34 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 193.8: * O T HB2 LEU 123 - QD2 LEU 123 2.94 +/- 0.27 99.583% * 97.2349% (1.00 4.75 193.84) = 99.999% kept T HB2 LYS+ 121 - QD2 LEU 123 7.87 +/- 0.17 0.302% * 0.1264% (0.31 0.02 2.42) = 0.000% QD LYS+ 65 - QD2 LEU 123 10.36 +/- 0.68 0.064% * 0.1397% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 123 11.72 +/- 0.71 0.030% * 0.1684% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 16.25 +/- 0.62 0.004% * 0.3673% (0.90 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 14.87 +/- 0.68 0.007% * 0.1836% (0.45 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 17.58 +/- 0.48 0.002% * 0.4086% (1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 18.00 +/- 1.00 0.002% * 0.3781% (0.92 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 123 18.02 +/- 0.89 0.002% * 0.2319% (0.57 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 18.77 +/- 0.94 0.002% * 0.2649% (0.65 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 19.44 +/- 0.47 0.001% * 0.3279% (0.80 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 123 24.44 +/- 0.64 0.000% * 0.1684% (0.41 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1608 (1.63, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.53, residual support = 193.8: * O T HB3 LEU 123 - QD2 LEU 123 2.20 +/- 0.27 99.994% * 98.4652% (1.00 4.53 193.84) = 100.000% kept QB ALA 57 - QD2 LEU 123 12.53 +/- 0.44 0.004% * 0.3773% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 17.13 +/- 0.31 0.001% * 0.3901% (0.90 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 18.72 +/- 1.44 0.000% * 0.4350% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 17.41 +/- 0.77 0.001% * 0.2463% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD2 LEU 123 19.08 +/- 0.82 0.000% * 0.0861% (0.20 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1609 (1.85, 0.82, 23.66 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 193.8: * O T HG LEU 123 - QD2 LEU 123 2.13 +/- 0.01 99.262% * 95.1988% (0.69 4.44 193.84) = 99.999% kept QB LYS+ 66 - QD2 LEU 123 5.11 +/- 0.57 0.711% * 0.0963% (0.15 0.02 0.02) = 0.001% HG3 PRO 68 - QD2 LEU 123 10.01 +/- 1.45 0.018% * 0.5761% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - QD2 LEU 123 11.39 +/- 0.42 0.004% * 0.5213% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 14.05 +/- 0.30 0.001% * 0.3283% (0.53 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 17.71 +/- 0.42 0.000% * 0.5597% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 18.87 +/- 0.66 0.000% * 0.5413% (0.87 0.02 0.02) = 0.000% T HB ILE 56 - QD2 LEU 123 14.68 +/- 0.52 0.001% * 0.1093% (0.18 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 19.18 +/- 0.88 0.000% * 0.4532% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 123 17.58 +/- 0.79 0.000% * 0.2566% (0.41 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 123 16.60 +/- 0.75 0.000% * 0.1735% (0.28 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 19.50 +/- 0.45 0.000% * 0.4287% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 24.57 +/- 0.86 0.000% * 0.4037% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 24.87 +/- 0.46 0.000% * 0.3533% (0.57 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1610 (0.86, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 193.8: * O T QD1 LEU 123 - QD2 LEU 123 2.12 +/- 0.02 99.955% * 98.4251% (1.00 4.92 193.84) = 100.000% kept QG1 VAL 70 - QD2 LEU 123 8.90 +/- 0.74 0.022% * 0.3695% (0.92 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 123 9.15 +/- 0.82 0.019% * 0.1365% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 12.47 +/- 0.50 0.002% * 0.3343% (0.84 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 13.40 +/- 0.54 0.002% * 0.3343% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 123 15.41 +/- 0.71 0.001% * 0.4002% (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 = 9.51: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.02 99.747% * 84.4132% (1.00 1.00 9.51) = 100.000% kept HG2 LYS+ 38 - HA ALA 34 6.45 +/- 0.21 0.134% * 0.0435% (0.03 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 34 7.82 +/- 0.14 0.041% * 0.1265% (0.07 0.02 5.16) = 0.000% HG2 LYS+ 99 - HA ALA 34 7.61 +/- 0.49 0.053% * 0.0603% (0.04 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 34 10.21 +/- 1.30 0.012% * 0.1916% (0.11 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 124 14.86 +/- 0.58 0.001% * 1.5141% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 124 14.69 +/- 1.28 0.001% * 0.5211% (0.31 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 18.69 +/- 1.07 0.000% * 1.6548% (0.98 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 19.29 +/- 0.64 0.000% * 1.6293% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 124 17.56 +/- 0.73 0.000% * 0.5759% (0.34 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 34 11.15 +/- 0.62 0.005% * 0.0342% (0.02 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 34 15.95 +/- 0.71 0.001% * 0.1753% (0.10 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 34 16.08 +/- 0.45 0.001% * 0.1887% (0.11 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 23.02 +/- 0.37 0.000% * 1.5141% (0.90 0.02 0.02) = 0.000% T QB ALA 124 - HA ALA 34 17.21 +/- 1.17 0.000% * 0.1955% (0.12 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 34 17.15 +/- 0.47 0.000% * 0.1804% (0.11 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 24.84 +/- 0.62 0.000% * 1.5585% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 23.06 +/- 0.64 0.000% * 0.9558% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 124 20.09 +/- 1.43 0.000% * 0.3341% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 124 20.77 +/- 1.46 0.000% * 0.3759% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 34 14.37 +/- 1.32 0.001% * 0.0387% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 124 21.36 +/- 0.55 0.000% * 0.4210% (0.25 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 124 25.38 +/- 1.29 0.000% * 1.0921% (0.65 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 34 18.29 +/- 0.44 0.000% * 0.1565% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 34 16.76 +/- 0.92 0.000% * 0.0667% (0.04 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 30.24 +/- 1.10 0.000% * 1.3519% (0.80 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 124 23.54 +/- 0.94 0.000% * 0.2957% (0.18 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 34 22.28 +/- 0.49 0.000% * 0.1753% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 34 27.07 +/- 0.50 0.000% * 0.1107% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 34 28.86 +/- 0.44 0.000% * 0.0487% (0.03 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1629 (1.35, 1.35, 20.20 ppm): 1 diagonal assignment: * QB ALA 124 - QB ALA 124 (1.00) kept Peak 1630 (4.11, 1.35, 20.20 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.51: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.02 99.998% * 92.6901% (1.00 1.00 9.51) = 100.000% kept HA LEU 115 - QB ALA 124 13.99 +/- 0.40 0.001% * 0.9023% (0.49 0.02 0.02) = 0.000% T HA ALA 34 - QB ALA 124 17.21 +/- 1.17 0.000% * 0.6323% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 124 20.66 +/- 1.33 0.000% * 1.1992% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 21.92 +/- 0.43 0.000% * 1.8171% (0.98 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 124 18.38 +/- 0.89 0.000% * 0.3669% (0.20 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 23.36 +/- 1.15 0.000% * 0.9753% (0.53 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 28.10 +/- 0.55 0.000% * 1.4167% (0.76 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1633 (1.63, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.71, residual support = 193.8: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 98.7782% (1.00 5.71 193.84) = 100.000% kept QB ALA 57 - HB2 LEU 123 16.13 +/- 0.35 0.000% * 0.3004% (0.87 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LEU 123 19.11 +/- 0.46 0.000% * 0.3106% (0.90 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LEU 123 22.36 +/- 1.56 0.000% * 0.3463% (1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB2 LEU 123 21.41 +/- 0.89 0.000% * 0.1960% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 LEU 123 24.11 +/- 0.81 0.000% * 0.0685% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1634 (1.63, 1.63, 43.16 ppm): 1 diagonal assignment: * HB3 LEU 123 - HB3 LEU 123 (1.00) kept Peak 1635 (1.68, 1.63, 43.16 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.71, residual support = 193.8: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.985% * 97.6760% (0.99 5.71 193.84) = 100.000% kept HB2 LYS+ 121 - HB3 LEU 123 8.05 +/- 0.67 0.014% * 0.1297% (0.38 0.02 2.42) = 0.000% QD LYS+ 99 - HB3 LEU 123 12.85 +/- 0.92 0.001% * 0.1178% (0.34 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LEU 123 14.31 +/- 0.70 0.000% * 0.1420% (0.41 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 123 16.86 +/- 0.86 0.000% * 0.1297% (0.38 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 20.09 +/- 1.33 0.000% * 0.3334% (0.97 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 19.46 +/- 0.86 0.000% * 0.2886% (0.84 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LEU 123 20.55 +/- 1.14 0.000% * 0.2235% (0.65 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 21.98 +/- 0.73 0.000% * 0.3447% (1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 23.75 +/- 0.75 0.000% * 0.2509% (0.73 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 22.95 +/- 1.07 0.000% * 0.1956% (0.57 0.02 0.02) = 0.000% T HB VAL 83 - HB3 LEU 123 29.28 +/- 0.99 0.000% * 0.1682% (0.49 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1636 (0.86, 1.63, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.84, residual support = 193.8: * O T QD1 LEU 123 - HB3 LEU 123 3.00 +/- 0.29 99.885% * 98.6700% (1.00 5.84 193.84) = 100.000% kept QG1 VAL 70 - HB3 LEU 123 10.59 +/- 0.84 0.063% * 0.3120% (0.92 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 13.28 +/- 0.84 0.014% * 0.2823% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 123 11.66 +/- 1.37 0.033% * 0.1153% (0.34 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 16.87 +/- 0.79 0.003% * 0.2823% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 123 18.60 +/- 0.80 0.002% * 0.3380% (1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.05 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.53, residual support = 193.8: * O T QD2 LEU 123 - HB3 LEU 123 2.20 +/- 0.27 99.953% * 99.6985% (1.00 4.53 193.84) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 9.48 +/- 0.60 0.043% * 0.2144% (0.49 0.02 2.42) = 0.000% HB3 LEU 104 - HB3 LEU 123 13.28 +/- 0.84 0.005% * 0.0872% (0.20 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1638 (1.85, 1.63, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.22, residual support = 193.8: * O T HG LEU 123 - HB3 LEU 123 2.74 +/- 0.06 99.665% * 95.8837% (0.69 5.22 193.84) = 100.000% kept QB LYS+ 66 - HB3 LEU 123 7.44 +/- 0.58 0.292% * 0.0826% (0.15 0.02 0.02) = 0.000% T HG3 PRO 68 - HB3 LEU 123 12.76 +/- 1.97 0.023% * 0.4939% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 LEU 123 12.60 +/- 0.82 0.012% * 0.4469% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 16.03 +/- 0.70 0.003% * 0.2815% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 19.87 +/- 0.79 0.001% * 0.4798% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 LEU 123 19.96 +/- 0.98 0.001% * 0.2200% (0.41 0.02 0.02) = 0.000% HB VAL 41 - HB3 LEU 123 19.40 +/- 1.09 0.001% * 0.1488% (0.28 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 22.93 +/- 0.99 0.000% * 0.3885% (0.73 0.02 0.02) = 0.000% HB ILE 56 - HB3 LEU 123 18.62 +/- 0.71 0.001% * 0.0937% (0.18 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 24.34 +/- 0.66 0.000% * 0.4641% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 24.35 +/- 0.80 0.000% * 0.3675% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 29.51 +/- 1.10 0.000% * 0.3461% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 29.99 +/- 0.70 0.000% * 0.3029% (0.57 0.02 0.02) = 0.000% Distance limit 3.03 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 = 5.93, residual support = 193.8: * O T HA LEU 123 - HB3 LEU 123 2.57 +/- 0.13 99.989% * 98.3662% (1.00 5.93 193.84) = 100.000% kept HA ASP- 113 - HB3 LEU 123 14.81 +/- 0.78 0.004% * 0.1746% (0.53 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 16.30 +/- 0.64 0.002% * 0.3253% (0.98 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 16.31 +/- 1.06 0.002% * 0.1746% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 123 17.80 +/- 0.97 0.001% * 0.2879% (0.87 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 123 15.58 +/- 0.53 0.002% * 0.1246% (0.38 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 23.70 +/- 1.16 0.000% * 0.3203% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LEU 123 22.74 +/- 1.11 0.000% * 0.1132% (0.34 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 123 28.31 +/- 1.80 0.000% * 0.1132% (0.34 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1657 (1.50, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.25, residual support = 317.0: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 98.598% * 98.2280% (1.00 5.25 317.03) = 99.998% kept O HB3 LYS+ 121 - HD3 LYS+ 121 3.70 +/- 0.37 1.391% * 0.1155% (0.31 0.02 317.03) = 0.002% HG LEU 104 - HD3 LYS+ 121 9.19 +/- 1.51 0.009% * 0.1155% (0.31 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 LYS+ 121 13.46 +/- 1.13 0.001% * 0.2997% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 121 12.05 +/- 1.36 0.001% * 0.0656% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 LYS+ 121 12.62 +/- 1.40 0.001% * 0.0833% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 18.56 +/- 0.74 0.000% * 0.3710% (0.99 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 21.48 +/- 0.83 0.000% * 0.3612% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 21.13 +/- 0.85 0.000% * 0.2860% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD3 LYS+ 121 20.95 +/- 0.97 0.000% * 0.0741% (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 = 317.0: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.79 +/- 0.30 99.698% * 99.1172% (1.00 6.28 317.03) = 99.999% kept QG2 VAL 107 - HD3 LYS+ 121 8.79 +/- 0.96 0.158% * 0.2913% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 121 9.33 +/- 0.90 0.109% * 0.0974% (0.31 0.02 0.99) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 11.26 +/- 0.81 0.033% * 0.1536% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 21.00 +/- 0.85 0.001% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 121 19.57 +/- 1.16 0.001% * 0.0878% (0.28 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 317.0: * O T HG3 LYS+ 121 - HD3 LYS+ 121 2.50 +/- 0.26 99.947% * 99.4488% (1.00 5.98 317.03) = 100.000% kept QD2 LEU 123 - HD3 LYS+ 121 9.79 +/- 0.52 0.040% * 0.1619% (0.49 0.02 2.42) = 0.000% T QD1 ILE 56 - HD3 LYS+ 121 12.00 +/- 0.98 0.010% * 0.2018% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HD3 LYS+ 121 15.47 +/- 1.13 0.002% * 0.1135% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 121 20.00 +/- 1.24 0.000% * 0.0741% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1661 (1.66, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.15, residual support = 317.0: * O HB2 LYS+ 121 - HD3 LYS+ 121 3.00 +/- 0.35 99.722% * 98.5548% (1.00 7.15 317.03) = 100.000% kept HB2 LEU 123 - HD3 LYS+ 121 8.69 +/- 0.73 0.217% * 0.0851% (0.31 0.02 2.42) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 12.77 +/- 1.74 0.038% * 0.1450% (0.53 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 LYS+ 121 17.81 +/- 1.84 0.003% * 0.2472% (0.90 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 121 14.78 +/- 1.58 0.010% * 0.0766% (0.28 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 18.16 +/- 0.82 0.002% * 0.2750% (1.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 121 16.73 +/- 0.59 0.004% * 0.0851% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 19.95 +/- 1.04 0.001% * 0.1672% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 121 18.59 +/- 1.02 0.002% * 0.0940% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 23.06 +/- 0.93 0.001% * 0.2701% (0.98 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1662 (2.75, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.84, residual support = 317.0: * O QE LYS+ 121 - HD3 LYS+ 121 2.39 +/- 0.16 99.847% * 99.2772% (1.00 5.84 317.03) = 100.000% kept HB3 HIS 122 - HD3 LYS+ 121 7.70 +/- 0.96 0.153% * 0.2841% (0.84 0.02 50.25) = 0.000% HG2 GLN 30 - HD3 LYS+ 121 23.87 +/- 1.20 0.000% * 0.2337% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 23.88 +/- 1.26 0.000% * 0.1525% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 121 27.38 +/- 1.02 0.000% * 0.0525% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1663 (3.94, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 6.64, residual support = 316.8: * T HA LYS+ 121 - HD3 LYS+ 121 3.98 +/- 0.53 80.551% * 98.2356% (1.00 6.65 317.03) = 99.940% kept QB SER 117 - HD3 LYS+ 121 6.03 +/- 1.51 18.009% * 0.2469% (0.84 0.02 0.02) = 0.056% HA ALA 120 - HD3 LYS+ 121 7.96 +/- 0.53 1.319% * 0.2259% (0.76 0.02 2.06) = 0.004% HB THR 94 - HD3 LYS+ 121 15.50 +/- 0.98 0.032% * 0.2930% (0.99 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 121 13.48 +/- 0.64 0.068% * 0.0822% (0.28 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 121 17.97 +/- 1.05 0.011% * 0.1008% (0.34 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 24.70 +/- 0.90 0.002% * 0.2796% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 25.26 +/- 0.99 0.002% * 0.2930% (0.99 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 121 22.07 +/- 0.81 0.003% * 0.1215% (0.41 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 121 23.03 +/- 1.36 0.003% * 0.1215% (0.41 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 = 7.77, residual support = 317.0: * O T HG2 LYS+ 121 - HB3 LYS+ 121 2.79 +/- 0.19 99.437% * 99.2855% (0.84 7.77 317.03) = 99.999% kept QG2 VAL 107 - HB3 LYS+ 121 8.38 +/- 0.36 0.139% * 0.2358% (0.77 0.02 0.02) = 0.000% HG13 ILE 119 - HB3 LYS+ 121 7.07 +/- 0.52 0.401% * 0.0788% (0.26 0.02 0.99) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 11.71 +/- 0.56 0.021% * 0.1243% (0.41 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 19.50 +/- 0.61 0.001% * 0.2045% (0.67 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LYS+ 121 19.04 +/- 1.10 0.001% * 0.0710% (0.23 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1668 (0.80, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 7.1, residual support = 317.0: * O T HG3 LYS+ 121 - HB3 LYS+ 121 2.33 +/- 0.09 99.922% * 99.5355% (0.84 7.10 317.03) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 7.97 +/- 0.17 0.066% * 0.1365% (0.41 0.02 2.42) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 11.11 +/- 0.52 0.010% * 0.1700% (0.51 0.02 0.02) = 0.000% T QD2 LEU 73 - HB3 LYS+ 121 14.17 +/- 1.05 0.002% * 0.0956% (0.28 0.02 0.02) = 0.000% HG LEU 31 - HB3 LYS+ 121 19.29 +/- 1.28 0.000% * 0.0624% (0.19 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 1669 (1.66, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.91, residual support = 317.0: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.969% * 98.8371% (0.84 8.91 317.03) = 100.000% kept HB2 LEU 123 - HB3 LYS+ 121 6.85 +/- 0.36 0.029% * 0.0684% (0.26 0.02 2.42) = 0.000% T QD LYS+ 102 - HB3 LYS+ 121 13.85 +/- 1.33 0.001% * 0.1167% (0.44 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 121 15.78 +/- 0.51 0.000% * 0.2213% (0.83 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LYS+ 121 17.53 +/- 0.92 0.000% * 0.1989% (0.75 0.02 0.02) = 0.000% QB ALA 57 - HB3 LYS+ 121 15.12 +/- 0.29 0.000% * 0.0684% (0.26 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB3 LYS+ 121 15.26 +/- 0.93 0.000% * 0.0617% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 18.21 +/- 1.04 0.000% * 0.1345% (0.51 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 121 17.56 +/- 0.45 0.000% * 0.0756% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 22.67 +/- 0.59 0.000% * 0.2174% (0.82 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1670 (2.75, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.812, support = 6.75, residual support = 272.2: * QE LYS+ 121 - HB3 LYS+ 121 4.04 +/- 0.44 75.358% * 61.6771% (0.84 7.06 317.03) = 83.199% kept HB3 HIS 122 - HB3 LYS+ 121 5.04 +/- 0.63 24.636% * 38.0974% (0.70 5.22 50.25) = 16.801% kept T HG2 GLN 30 - HB3 LYS+ 121 22.56 +/- 0.71 0.003% * 0.1201% (0.57 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 23.46 +/- 1.02 0.002% * 0.0784% (0.37 0.02 0.02) = 0.000% HB3 ASP- 78 - HB3 LYS+ 121 26.43 +/- 0.68 0.001% * 0.0270% (0.13 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1671 (3.94, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.28, residual support = 317.0: * O T HA LYS+ 121 - HB3 LYS+ 121 2.86 +/- 0.06 97.803% * 98.5790% (0.84 8.28 317.03) = 99.996% kept HA ALA 120 - HB3 LYS+ 121 6.00 +/- 0.32 1.173% * 0.1819% (0.64 0.02 2.06) = 0.002% QB SER 117 - HB3 LYS+ 121 6.40 +/- 0.74 0.987% * 0.1988% (0.70 0.02 0.02) = 0.002% HA PHE 60 - HB3 LYS+ 121 11.34 +/- 0.31 0.026% * 0.0662% (0.23 0.02 0.02) = 0.000% HB THR 94 - HB3 LYS+ 121 15.06 +/- 0.43 0.005% * 0.2359% (0.83 0.02 0.02) = 0.000% T HA LYS+ 65 - HB3 LYS+ 121 15.35 +/- 0.73 0.004% * 0.0812% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LYS+ 121 20.59 +/- 1.24 0.001% * 0.0979% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 23.94 +/- 0.36 0.000% * 0.2359% (0.83 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 23.83 +/- 0.52 0.000% * 0.2252% (0.79 0.02 0.02) = 0.000% QB SER 85 - HB3 LYS+ 121 22.26 +/- 0.46 0.000% * 0.0979% (0.34 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.805, support = 8.73, residual support = 317.0: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 77.914% * 59.3505% (0.84 8.91 317.03) = 83.987% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.31 +/- 0.46 22.081% * 39.9296% (0.65 7.74 317.03) = 16.013% kept HG LEU 104 - HB2 LYS+ 121 10.00 +/- 0.87 0.003% * 0.1332% (0.84 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 LYS+ 121 11.14 +/- 0.88 0.001% * 0.1539% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 12.15 +/- 0.49 0.001% * 0.1158% (0.73 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 16.03 +/- 0.42 0.000% * 0.0903% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 19.20 +/- 0.65 0.000% * 0.1095% (0.69 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.71 +/- 0.53 0.000% * 0.0776% (0.49 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 19.50 +/- 0.59 0.000% * 0.0398% (0.25 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1674 (1.52, 3.94, 58.66 ppm): 18 chemical-shift based assignments, quality = 0.782, support = 7.95, residual support = 313.4: * O T HB3 LYS+ 121 - HA LYS+ 121 2.86 +/- 0.06 49.422% * 58.1733% (0.84 8.28 317.03) = 75.606% kept T HD2 LYS+ 121 - HA LYS+ 121 3.41 +/- 0.65 22.431% * 39.4337% (0.65 7.25 317.03) = 23.261% kept O T HG2 LYS+ 65 - HA LYS+ 65 3.19 +/- 0.52 27.336% * 1.5762% (0.04 5.27 159.93) = 1.133% T QD LYS+ 66 - HA LYS+ 65 5.83 +/- 0.24 0.751% * 0.0102% (0.06 0.02 26.97) = 0.000% T QD LYS+ 66 - HA LYS+ 121 11.22 +/- 0.90 0.016% * 0.1623% (0.97 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.73 +/- 0.54 0.019% * 0.1405% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.45 +/- 0.29 0.003% * 0.1221% (0.73 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.23 +/- 0.39 0.001% * 0.0952% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 12.94 +/- 0.53 0.006% * 0.0073% (0.04 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 21.54 +/- 0.63 0.000% * 0.1155% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.40 +/- 0.42 0.008% * 0.0026% (0.02 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.35 +/- 0.73 0.002% * 0.0088% (0.05 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.40 +/- 0.44 0.000% * 0.0819% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.71 +/- 0.57 0.000% * 0.0419% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.89 +/- 0.58 0.002% * 0.0051% (0.03 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.25 +/- 0.95 0.001% * 0.0088% (0.05 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 17.40 +/- 0.83 0.001% * 0.0068% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.87 +/- 0.39 0.000% * 0.0077% (0.05 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1675 (1.41, 3.94, 58.66 ppm): 28 chemical-shift based assignments, quality = 0.955, support = 6.58, residual support = 309.9: * T HD3 LYS+ 121 - HA LYS+ 121 3.98 +/- 0.53 16.870% * 97.0540% (1.00 6.65 317.03) = 95.446% kept O T HG3 LYS+ 65 - HA LYS+ 65 2.61 +/- 0.58 81.643% * 0.9567% (0.01 5.27 159.93) = 4.553% kept QB ALA 61 - HA LYS+ 65 5.79 +/- 0.23 0.842% * 0.0057% (0.02 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 65 6.74 +/- 0.84 0.554% * 0.0036% (0.01 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 13.44 +/- 0.51 0.006% * 0.2533% (0.87 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 121 12.57 +/- 1.21 0.009% * 0.0578% (0.20 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 12.81 +/- 0.50 0.008% * 0.0578% (0.20 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 121 15.31 +/- 0.34 0.002% * 0.1536% (0.53 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 121 14.74 +/- 0.17 0.003% * 0.0901% (0.31 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 65 12.20 +/- 0.72 0.012% * 0.0111% (0.04 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 10.18 +/- 0.60 0.029% * 0.0036% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.89 +/- 0.52 0.005% * 0.0183% (0.06 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.53 +/- 0.40 0.001% * 0.0578% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.91 +/- 0.48 0.000% * 0.2914% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 23.12 +/- 0.85 0.000% * 0.1771% (0.61 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 25.84 +/- 1.22 0.000% * 0.2818% (0.97 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.55 +/- 0.49 0.002% * 0.0159% (0.05 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 16.00 +/- 1.26 0.002% * 0.0111% (0.04 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 20.48 +/- 0.64 0.000% * 0.0451% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 17.97 +/- 1.05 0.001% * 0.0183% (0.06 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 65 15.97 +/- 0.31 0.002% * 0.0096% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 22.66 +/- 1.16 0.000% * 0.0728% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 26.88 +/- 2.00 0.000% * 0.1771% (0.61 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 26.12 +/- 1.31 0.000% * 0.1421% (0.49 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 14.14 +/- 0.57 0.005% * 0.0028% (0.01 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.34 +/- 1.08 0.001% * 0.0046% (0.02 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 65 22.40 +/- 1.19 0.000% * 0.0177% (0.06 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 65 21.57 +/- 1.16 0.000% * 0.0089% (0.03 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1676 (2.75, 2.75, 41.87 ppm): 1 diagonal assignment: * QE LYS+ 121 - QE LYS+ 121 (1.00) kept Peak 1684 (0.24, 0.24, 20.84 ppm): 1 diagonal assignment: * QG2 THR 118 - QG2 THR 118 (0.80) kept Peak 1685 (3.69, 3.69, 67.42 ppm): 1 diagonal assignment: * HA THR 118 - HA THR 118 (0.80) kept Peak 1686 (3.88, 3.88, 68.07 ppm): 1 diagonal assignment: * HB THR 118 - HB THR 118 (1.00) kept Peak 1694 (1.98, 1.46, 42.01 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.13, residual support = 229.3: * O T HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.704% * 98.6198% (1.00 6.13 229.27) = 100.000% kept QB GLU- 114 - HB3 LEU 115 4.94 +/- 0.43 0.233% * 0.0993% (0.31 0.02 15.56) = 0.000% HG3 PRO 58 - HB3 LEU 115 8.72 +/- 0.69 0.008% * 0.3210% (1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 40 7.02 +/- 1.36 0.046% * 0.0302% (0.09 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.62 +/- 1.12 0.001% * 0.2576% (0.80 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 40 10.61 +/- 1.84 0.005% * 0.0169% (0.05 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.12 +/- 0.35 0.001% * 0.0894% (0.28 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 14.93 +/- 0.90 0.000% * 0.1692% (0.53 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 12.54 +/- 1.75 0.001% * 0.0199% (0.06 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 18.10 +/- 1.21 0.000% * 0.1442% (0.45 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 40 12.51 +/- 1.08 0.001% * 0.0142% (0.04 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 115 19.22 +/- 0.83 0.000% * 0.1207% (0.38 0.02 0.02) = 0.000% T HB2 LEU 115 - HB3 LEU 40 17.65 +/- 0.62 0.000% * 0.0377% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 40 15.99 +/- 0.42 0.000% * 0.0116% (0.04 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 40 20.73 +/- 0.70 0.000% * 0.0377% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.36 +/- 0.73 0.000% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1695 (1.46, 1.46, 42.01 ppm): 2 diagonal assignments: * HB3 LEU 115 - HB3 LEU 115 (1.00) kept HB3 LEU 40 - HB3 LEU 40 (0.04) kept Peak 1704 (2.43, 2.43, 41.54 ppm): 2 diagonal assignments: * QE LYS+ 112 - QE LYS+ 112 (0.70) kept HB3 ASP- 62 - HB3 ASP- 62 (0.07) kept Peak 1709 (1.37, 1.19, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.96, residual support = 235.1: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.997% * 97.6923% (1.00 6.96 235.13) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 112 10.91 +/- 0.50 0.002% * 0.1366% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 16.81 +/- 0.37 0.000% * 0.2750% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB3 LYS+ 112 18.46 +/- 1.01 0.000% * 0.2654% (0.95 0.02 0.02) = 0.000% T HB VAL 42 - HB3 LYS+ 112 18.40 +/- 0.45 0.000% * 0.2654% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 112 14.31 +/- 0.56 0.000% * 0.0433% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 18.45 +/- 0.43 0.000% * 0.1258% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 112 17.38 +/- 0.50 0.000% * 0.0700% (0.25 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 22.87 +/- 0.51 0.000% * 0.2750% (0.98 0.02 0.02) = 0.000% QB LEU 98 - HB3 LYS+ 112 20.50 +/- 0.34 0.000% * 0.0780% (0.28 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 112 21.54 +/- 0.97 0.000% * 0.0957% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 26.66 +/- 1.03 0.000% * 0.2781% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 30.55 +/- 0.66 0.000% * 0.2517% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 31.12 +/- 1.46 0.000% * 0.1476% (0.53 0.02 0.02) = 0.000% Distance limit 2.53 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 = 0.911, support = 4.45, residual support = 235.1: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 84.065% * 50.5403% (0.95 4.27 235.13) = 84.521% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.48 +/- 0.49 15.921% * 48.8736% (0.72 5.40 235.13) = 15.479% kept HG3 LYS+ 111 - HD3 LYS+ 112 8.80 +/- 1.06 0.013% * 0.0888% (0.36 0.02 25.83) = 0.000% QG2 THR 94 - HD3 LYS+ 112 12.16 +/- 0.84 0.001% * 0.1895% (0.76 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 112 19.24 +/- 1.04 0.000% * 0.0731% (0.29 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 24.46 +/- 1.50 0.000% * 0.2346% (0.94 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1717 (1.11, 1.11, 29.98 ppm): 1 diagonal assignment: * HD3 LYS+ 112 - HD3 LYS+ 112 (0.89) kept Peak 1724 (2.02, 1.53, 33.52 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.48, residual support = 312.8: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 90.386% * 98.0560% (1.00 6.48 312.87) = 99.981% kept QB GLU- 114 - HB3 LYS+ 111 2.81 +/- 0.59 9.613% * 0.1714% (0.57 0.02 5.94) = 0.019% HB ILE 119 - HB3 LYS+ 111 11.16 +/- 0.44 0.001% * 0.0674% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LYS+ 111 23.48 +/- 0.62 0.000% * 0.3001% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 24.31 +/- 0.65 0.000% * 0.2626% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 25.52 +/- 0.77 0.000% * 0.3001% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 22.79 +/- 0.45 0.000% * 0.1474% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LYS+ 111 23.51 +/- 1.02 0.000% * 0.1245% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 25.14 +/- 1.12 0.000% * 0.1474% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 29.29 +/- 0.51 0.000% * 0.2715% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 LYS+ 111 23.88 +/- 0.61 0.000% * 0.0674% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 LYS+ 111 25.40 +/- 0.37 0.000% * 0.0842% (0.28 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 1725 (1.53, 1.53, 33.52 ppm): 1 diagonal assignment: * HB3 LYS+ 111 - HB3 LYS+ 111 (1.00) kept Peak 1743 (1.09, 1.09, 22.46 ppm): 2 diagonal assignments: * QG1 VAL 107 - QG1 VAL 107 (1.00) kept QG2 VAL 24 - QG2 VAL 24 (0.06) kept Peak 1745 (1.15, 1.15, 21.16 ppm): 1 diagonal assignment: * QG2 VAL 107 - QG2 VAL 107 (1.00) kept Peak 1747 (1.09, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 56.6: * O T QG1 VAL 107 - HA VAL 107 2.06 +/- 0.08 99.982% * 98.9473% (1.00 4.31 56.63) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 11.70 +/- 0.79 0.003% * 0.3332% (0.73 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.80 +/- 0.92 0.010% * 0.0708% (0.15 0.02 0.02) = 0.000% HG LEU 63 - HA VAL 107 11.24 +/- 0.63 0.004% * 0.0708% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HA VAL 107 18.34 +/- 1.12 0.000% * 0.3832% (0.84 0.02 0.02) = 0.000% T QG2 VAL 24 - HA VAL 107 17.84 +/- 0.42 0.000% * 0.1144% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 18.96 +/- 0.47 0.000% * 0.0803% (0.18 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.15, 4.48, 62.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 56.6: * O T QG2 VAL 107 - HA VAL 107 2.79 +/- 0.06 99.829% * 98.5100% (1.00 3.31 56.63) = 99.999% kept HG13 ILE 103 - HA VAL 107 9.47 +/- 0.35 0.066% * 0.4319% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA VAL 107 10.36 +/- 0.47 0.040% * 0.5491% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.80 +/- 0.92 0.062% * 0.0918% (0.15 0.02 0.02) = 0.000% QB ALA 20 - HA VAL 107 18.13 +/- 0.57 0.001% * 0.3367% (0.57 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 18.96 +/- 0.47 0.001% * 0.0805% (0.14 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.985, support = 3.14, residual support = 37.6: * O T HB3 ASP- 105 - HA ASP- 105 3.01 +/- 0.04 89.234% * 43.7678% (1.00 3.00 39.77) = 88.672% kept QB LYS+ 106 - HA ASP- 105 4.46 +/- 0.27 9.229% * 54.0261% (0.87 4.27 20.76) = 11.321% kept HB ILE 103 - HA ASP- 105 6.35 +/- 0.18 1.042% * 0.2892% (0.99 0.02 5.88) = 0.007% HG12 ILE 103 - HA ASP- 105 7.26 +/- 0.27 0.467% * 0.0450% (0.15 0.02 5.88) = 0.000% HG LEU 123 - HA ASP- 105 13.43 +/- 0.43 0.012% * 0.0995% (0.34 0.02 0.02) = 0.000% HG3 PRO 68 - HA ASP- 105 18.21 +/- 1.81 0.002% * 0.2860% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 15.69 +/- 0.38 0.005% * 0.1308% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 18.41 +/- 0.40 0.002% * 0.2860% (0.98 0.02 0.02) = 0.000% HB3 GLN 90 - HA ASP- 105 18.92 +/- 0.72 0.002% * 0.2760% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ASP- 105 17.01 +/- 0.90 0.003% * 0.0901% (0.31 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 20.67 +/- 0.42 0.001% * 0.2617% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 23.58 +/- 0.30 0.000% * 0.2911% (1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 105 20.04 +/- 0.42 0.001% * 0.0995% (0.34 0.02 0.02) = 0.000% HB3 GLN 30 - HA ASP- 105 18.51 +/- 0.43 0.002% * 0.0511% (0.18 0.02 0.02) = 0.000% Distance limit 5.06 A violated in 0 structures by 0.00 A, kept. Peak 1751 (2.23, 1.86, 47.73 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.0, residual support = 39.8: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.979% * 97.0915% (0.95 3.00 39.77) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 7.80 +/- 0.36 0.013% * 0.4150% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 105 9.40 +/- 0.53 0.004% * 0.1198% (0.18 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 13.18 +/- 0.35 0.001% * 0.6707% (0.98 0.02 0.02) = 0.000% HB VAL 70 - HB3 ASP- 105 10.69 +/- 0.47 0.002% * 0.1523% (0.22 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 18.32 +/- 0.65 0.000% * 0.4150% (0.61 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 20.31 +/- 0.54 0.000% * 0.6827% (1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 ASP- 105 17.87 +/- 0.50 0.000% * 0.1198% (0.18 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 21.87 +/- 0.40 0.000% * 0.3331% (0.49 0.02 0.02) = 0.000% Distance limit 2.54 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 = 0.823, support = 4.99, residual support = 140.1: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.999% * 64.6362% (1.00 4.85 130.53) = 65.582% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.999% * 33.9214% (0.49 5.25 158.44) = 34.418% kept HG2 LYS+ 106 - HG3 LYS+ 102 11.13 +/- 0.97 0.001% * 0.0485% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 106 11.36 +/- 0.31 0.001% * 0.0411% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 65 11.63 +/- 1.05 0.001% * 0.0196% (0.07 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 18.05 +/- 1.20 0.000% * 0.2640% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 19.16 +/- 1.14 0.000% * 0.2035% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 17.63 +/- 1.25 0.000% * 0.0854% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 20.42 +/- 1.40 0.000% * 0.1692% (0.64 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 21.26 +/- 1.31 0.000% * 0.1677% (0.63 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 106 17.92 +/- 1.35 0.000% * 0.0466% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 20.96 +/- 0.98 0.000% * 0.1118% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 17.83 +/- 1.32 0.000% * 0.0371% (0.14 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 22.47 +/- 0.89 0.000% * 0.1108% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 33 18.71 +/- 0.57 0.000% * 0.0296% (0.11 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 22.91 +/- 0.88 0.000% * 0.0481% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 65 20.31 +/- 0.69 0.000% * 0.0172% (0.06 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 102 21.60 +/- 1.14 0.000% * 0.0075% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 33 27.69 +/- 0.41 0.000% * 0.0261% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 102 24.89 +/- 0.86 0.000% * 0.0085% (0.03 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1762 (1.37, 1.37, 25.37 ppm): 4 diagonal assignments: * HG3 LYS+ 106 - HG3 LYS+ 106 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.51) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.36) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.17) kept Peak 1770 (1.82, 1.82, 28.60 ppm): 1 diagonal assignment: * HG12 ILE 103 - HG12 ILE 103 (0.64) kept Peak 1771 (1.82, 1.16, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.3, residual support = 137.5: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.938% * 96.7437% (0.80 4.30 137.54) = 100.000% kept QB LYS+ 102 - HG13 ILE 103 6.55 +/- 0.41 0.040% * 0.4080% (0.73 0.02 22.55) = 0.000% HB VAL 41 - HG13 ILE 103 8.31 +/- 1.74 0.021% * 0.5187% (0.92 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 103 13.96 +/- 0.92 0.000% * 0.3181% (0.57 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 15.64 +/- 0.76 0.000% * 0.5607% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 16.24 +/- 0.26 0.000% * 0.5187% (0.92 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 18.26 +/- 0.55 0.000% * 0.3408% (0.61 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 18.57 +/- 0.68 0.000% * 0.2956% (0.53 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 20.54 +/- 0.32 0.000% * 0.2956% (0.53 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1773 (1.16, 1.16, 28.60 ppm): 1 diagonal assignment: * HG13 ILE 103 - HG13 ILE 103 (1.00) kept Peak 1786 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1825 (0.59, 0.59, 24.39 ppm): 1 diagonal assignment: * QD2 LEU 80 - QD2 LEU 80 (1.00) kept Peak 1828 (1.44, 1.44, 26.98 ppm): 4 diagonal assignments: * HG LEU 80 - HG LEU 80 (0.42) kept HG LEU 73 - HG LEU 73 (0.24) kept HG LEU 40 - HG LEU 40 (0.24) kept HG12 ILE 19 - HG12 ILE 19 (0.12) kept Peak 1835 (2.14, 2.14, 31.53 ppm): 2 diagonal assignments: * HB3 GLU- 79 - HB3 GLU- 79 (1.00) kept HB2 GLN 90 - HB2 GLN 90 (0.23) kept Peak 1858 (1.48, 1.41, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.53, residual support = 170.5: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.973% * 98.1294% (0.80 5.53 170.52) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 7.03 +/- 0.38 0.025% * 0.2332% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 13.10 +/- 1.17 0.001% * 0.1987% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 16.62 +/- 1.03 0.000% * 0.3975% (0.90 0.02 0.02) = 0.000% HG LEU 67 - HB3 LYS+ 74 15.57 +/- 1.40 0.000% * 0.1105% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 18.48 +/- 1.11 0.000% * 0.3045% (0.69 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 20.21 +/- 0.42 0.000% * 0.3045% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HB3 LYS+ 74 16.54 +/- 1.31 0.000% * 0.0776% (0.18 0.02 0.02) = 0.000% HB3 LEU 115 - HB3 LYS+ 74 16.97 +/- 0.81 0.000% * 0.0776% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 LYS+ 74 22.06 +/- 0.64 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 = 5.15, residual support = 214.8: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 99.998% * 98.7448% (1.00 5.15 214.78) = 100.000% kept HG2 LYS+ 74 - HG13 ILE 89 11.12 +/- 0.69 0.002% * 0.1721% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG13 ILE 89 14.70 +/- 0.71 0.000% * 0.3804% (0.99 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 16.29 +/- 0.72 0.000% * 0.1868% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 89 16.79 +/- 0.72 0.000% * 0.1440% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG13 ILE 89 18.50 +/- 0.50 0.000% * 0.1578% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HG13 ILE 89 17.56 +/- 0.54 0.000% * 0.0957% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG13 ILE 89 19.78 +/- 1.15 0.000% * 0.1185% (0.31 0.02 0.02) = 0.000% Distance limit 2.93 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 2.14 +/- 0.00 99.937% * 97.3811% (1.00 2.81 23.20) = 100.000% kept HA1 GLY 51 - QB ALA 57 7.87 +/- 0.20 0.041% * 0.6014% (0.87 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 57 9.10 +/- 0.29 0.017% * 0.1214% (0.18 0.02 0.02) = 0.000% HB THR 77 - QB ALA 57 12.49 +/- 0.56 0.003% * 0.1544% (0.22 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 16.03 +/- 0.66 0.001% * 0.4763% (0.69 0.02 0.02) = 0.000% HA SER 117 - QB ALA 57 14.66 +/- 0.19 0.001% * 0.2602% (0.38 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 20.25 +/- 0.46 0.000% * 0.5299% (0.76 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 57 18.36 +/- 0.28 0.000% * 0.2140% (0.31 0.02 0.02) = 0.000% HA SER 85 - QB ALA 57 18.22 +/- 0.30 0.000% * 0.1544% (0.22 0.02 0.02) = 0.000% HA MET 11 - QB ALA 57 26.20 +/- 1.44 0.000% * 0.1070% (0.15 0.02 0.02) = 0.000% Distance limit 3.13 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 = 9.36: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.995% * 96.3542% (1.00 2.81 9.36) = 100.000% kept HA ALA 57 - HA2 GLY 51 9.57 +/- 0.16 0.004% * 0.5951% (0.87 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 12.62 +/- 0.46 0.001% * 0.3339% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 14.96 +/- 0.21 0.000% * 0.2820% (0.41 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 17.62 +/- 0.80 0.000% * 0.6490% (0.95 0.02 0.02) = 0.000% T HA SER 85 - HA2 GLY 51 20.60 +/- 0.32 0.000% * 0.3339% (0.49 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 26.17 +/- 0.19 0.000% * 0.4161% (0.61 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 30.70 +/- 0.47 0.000% * 0.6725% (0.98 0.02 0.02) = 0.000% T HA SER 117 - HA2 GLY 51 22.55 +/- 0.26 0.000% * 0.1059% (0.15 0.02 0.02) = 0.000% HA MET 11 - HA2 GLY 51 37.61 +/- 1.88 0.000% * 0.2575% (0.38 0.02 0.02) = 0.000% Distance limit 2.86 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 2.03 +/- 0.05 99.999% * 98.6698% (1.00 2.70 65.60) = 100.000% kept HG LEU 63 - QG1 VAL 24 19.04 +/- 1.14 0.000% * 0.7050% (0.97 0.02 0.02) = 0.000% T QG1 VAL 107 - QG1 VAL 24 16.38 +/- 0.93 0.000% * 0.1822% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 23.71 +/- 1.22 0.000% * 0.4431% (0.61 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2010 (4.81, 4.81, 72.92 ppm): 1 diagonal assignment: * HB THR 23 - HB THR 23 (1.00) kept Peak 2025 (0.69, 0.69, 16.64 ppm): 1 diagonal assignment: * QG2 ILE 19 - QG2 ILE 19 (1.00) kept Peak 2031 (3.96, 3.96, 45.84 ppm): 1 diagonal assignment: * HA2 GLY 16 - HA2 GLY 16 (1.00) kept Peak 2038 (1.46, 1.46, 26.98 ppm): 3 diagonal assignments: * HG LEU 40 - HG LEU 40 (1.00) kept HG LEU 115 - HG LEU 115 (0.35) kept HG LEU 73 - HG LEU 73 (0.13) kept Peak 2039 (0.98, 0.98, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 40 - QD2 LEU 40 (1.00) kept Peak 2040 (0.98, 0.98, 27.63 ppm): 1 diagonal assignment: * QD1 LEU 67 - QD1 LEU 67 (1.00) kept Peak 2045 (1.35, 1.35, 27.95 ppm): 1 diagonal assignment: * HG LEU 98 - HG LEU 98 (1.00) kept Peak 2047 (4.99, 4.99, 52.22 ppm): 2 diagonal assignments: * HA LEU 67 - HA LEU 67 (1.00) kept HA ASP- 76 - HA ASP- 76 (0.04) kept Peak 2050 (0.91, 0.91, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 40 - QD1 LEU 40 (1.00) kept Peak 2051 (1.98, 1.98, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 67 - HB2 LEU 67 (0.53) kept Peak 2052 (1.43, 1.43, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 67 - HB3 LEU 67 (0.89) kept Peak 2055 (1.46, 1.46, 26.01 ppm): 2 diagonal assignments: * HG LEU 67 - HG LEU 67 (1.00) kept QG LYS+ 66 - QG LYS+ 66 (0.03) kept Peak 2056 (0.92, 0.92, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 67 - QD2 LEU 67 (1.00) kept Peak 2057 (3.84, 3.84, 51.93 ppm): 1 diagonal assignment: * HD3 PRO 52 - HD3 PRO 52 (1.00) kept Peak 2062 (3.33, 3.33, 50.60 ppm): 2 diagonal assignments: * HD3 PRO 68 - HD3 PRO 68 (1.00) kept HD3 PRO 93 - HD3 PRO 93 (0.18) kept Peak 2063 (3.75, 3.75, 50.60 ppm): 2 diagonal assignments: * HD2 PRO 68 - HD2 PRO 68 (1.00) kept HD3 PRO 58 - HD3 PRO 58 (0.02) kept Peak 2067 (3.72, 3.72, 50.93 ppm): 2 diagonal assignments: * HD3 PRO 58 - HD3 PRO 58 (0.89) kept HD2 PRO 68 - HD2 PRO 68 (0.01) kept Peak 2077 (1.98, 1.98, 28.60 ppm): 1 diagonal assignment: * HG3 PRO 58 - HG3 PRO 58 (1.00) kept Peak 2082 (1.36, 1.36, 34.10 ppm): 1 diagonal assignment: * HB3 PRO 93 - HB3 PRO 93 (1.00) kept Peak 2086 (1.68, 1.68, 24.81 ppm): 1 diagonal assignment: * HG3 PRO 93 - HG3 PRO 93 (1.00) kept Peak 2090 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 68 - HG2 PRO 68 (0.47) kept Peak 2091 (1.86, 1.86, 27.31 ppm): 2 diagonal assignments: * HG3 PRO 68 - HG3 PRO 68 (1.00) kept HG2 ARG+ 54 - HG2 ARG+ 54 (0.26) kept Peak 2094 (2.02, 2.02, 31.99 ppm): 1 diagonal assignment: * HB3 PRO 68 - HB3 PRO 68 (1.00) kept Peak 2097 (2.12, 2.12, 38.95 ppm): 1 diagonal assignment: * HG3 GLU- 100 - HG3 GLU- 100 (1.00) kept Peak 2111 (1.95, 1.95, 30.44 ppm): 1 diagonal assignment: * HB3 ARG+ 54 - HB3 ARG+ 54 (1.00) kept Peak 2115 (3.25, 3.25, 43.59 ppm): 1 diagonal assignment: * HD3 ARG+ 54 - HD3 ARG+ 54 (1.00) kept Peak 2117 (1.86, 1.86, 27.63 ppm): 2 diagonal assignments: * HG2 ARG+ 54 - HG2 ARG+ 54 (1.00) kept HG3 PRO 68 - HG3 PRO 68 (0.26) kept Peak 2119 (1.60, 1.60, 27.63 ppm): 1 diagonal assignment: * HG3 ARG+ 54 - HG3 ARG+ 54 (1.00) kept Peak 2122 (2.15, 2.15, 30.04 ppm): 2 diagonal assignments: * QB GLU- 36 - QB GLU- 36 (1.00) kept HB3 GLU- 29 - HB3 GLU- 29 (0.27) kept Peak 2133 (2.73, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.33, residual support = 157.4: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.989% * 99.1315% (1.00 6.33 157.35) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.64 +/- 0.64 0.008% * 0.2890% (0.92 0.02 7.65) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 11.59 +/- 1.38 0.002% * 0.0432% (0.14 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 21.82 +/- 1.53 0.000% * 0.2150% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HG3 GLN 30 20.24 +/- 1.10 0.000% * 0.1068% (0.34 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 LYS+ 111 15.39 +/- 0.48 0.000% * 0.0215% (0.07 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 PRO 93 16.65 +/- 1.29 0.000% * 0.0168% (0.05 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 PRO 93 19.76 +/- 0.69 0.000% * 0.0244% (0.08 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 PRO 93 16.57 +/- 0.38 0.000% * 0.0083% (0.03 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 PRO 93 21.48 +/- 0.91 0.000% * 0.0225% (0.07 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 LYS+ 111 27.17 +/- 0.55 0.000% * 0.0629% (0.20 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 27.16 +/- 0.70 0.000% * 0.0581% (0.19 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 2134 (2.03, 2.03, 33.78 ppm): 3 diagonal assignments: * HG3 GLN 30 - HG3 GLN 30 (1.00) kept HB2 LYS+ 111 - HB2 LYS+ 111 (0.10) kept HB2 PRO 93 - HB2 PRO 93 (0.02) kept Peak 2141 (2.92, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.66, residual support = 158.4: * O QE LYS+ 33 - HG2 LYS+ 33 2.76 +/- 0.25 94.364% * 96.1733% (1.00 4.66 158.44) = 99.993% kept HB2 ASP- 78 - QG LYS+ 81 4.86 +/- 0.31 4.145% * 0.1277% (0.31 0.02 0.85) = 0.006% HB2 ASP- 76 - QG LYS+ 81 6.06 +/- 0.30 1.049% * 0.0440% (0.11 0.02 0.02) = 0.001% HB2 ASN 35 - HG2 LYS+ 33 7.33 +/- 0.45 0.284% * 0.1407% (0.34 0.02 0.64) = 0.000% HB2 ASN 28 - HG2 LYS+ 33 10.70 +/- 0.63 0.040% * 0.4043% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.39 +/- 0.23 0.067% * 0.1356% (0.33 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 13.66 +/- 1.37 0.010% * 0.1718% (0.42 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 33 11.61 +/- 1.21 0.021% * 0.0636% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 14.25 +/- 0.62 0.006% * 0.1936% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 17.50 +/- 1.66 0.002% * 0.3699% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 18.53 +/- 0.65 0.001% * 0.2833% (0.69 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 19.45 +/- 1.56 0.001% * 0.2452% (0.59 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 19.54 +/- 1.37 0.001% * 0.2501% (0.61 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 18.88 +/- 1.30 0.001% * 0.1975% (0.48 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 20.37 +/- 1.01 0.001% * 0.2243% (0.54 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 17.72 +/- 1.50 0.002% * 0.0853% (0.21 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 21.27 +/- 0.85 0.001% * 0.1771% (0.43 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 33 19.36 +/- 0.75 0.001% * 0.0918% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 23.32 +/- 0.78 0.000% * 0.2668% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 21.93 +/- 1.48 0.001% * 0.1618% (0.39 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 106 19.79 +/- 1.42 0.001% * 0.0557% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 20.34 +/- 0.81 0.001% * 0.0674% (0.16 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 106 20.42 +/- 0.99 0.001% * 0.0386% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - QG LYS+ 81 26.54 +/- 0.65 0.000% * 0.0305% (0.07 0.02 0.02) = 0.000% Distance limit 3.99 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 = 5.68, residual support = 158.4: * O T HG2 LYS+ 33 - QB LYS+ 33 2.23 +/- 0.02 99.997% * 98.8293% (1.00 5.68 158.44) = 100.000% kept HG LEU 104 - QB LYS+ 33 14.19 +/- 0.67 0.002% * 0.1306% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 16.28 +/- 0.45 0.001% * 0.1831% (0.53 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 33 18.15 +/- 0.38 0.000% * 0.2908% (0.84 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QB LYS+ 33 18.60 +/- 1.39 0.000% * 0.2660% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 33 19.65 +/- 0.81 0.000% * 0.1306% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 24.95 +/- 0.44 0.000% * 0.1694% (0.49 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 2145 (3.02, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.57, residual support = 208.9: * QE LYS+ 38 - HA LYS+ 38 4.56 +/- 0.03 52.908% * 98.9476% (1.00 4.58 209.19) = 99.841% kept QE LYS+ 99 - HA LYS+ 38 5.59 +/- 0.72 19.457% * 0.3874% (0.90 0.02 0.02) = 0.144% QE LYS+ 38 - HA GLU- 100 6.13 +/- 1.10 14.504% * 0.0261% (0.06 0.02 0.02) = 0.007% QE LYS+ 99 - HA GLU- 100 6.19 +/- 0.39 8.708% * 0.0234% (0.05 0.02 40.09) = 0.004% QE LYS+ 102 - HA LYS+ 38 11.54 +/- 1.58 0.340% * 0.3988% (0.92 0.02 0.02) = 0.003% QE LYS+ 102 - HA GLU- 100 8.14 +/- 1.05 3.742% * 0.0241% (0.06 0.02 0.02) = 0.002% HB2 PHE 97 - HA LYS+ 38 13.19 +/- 0.42 0.091% * 0.0855% (0.20 0.02 0.02) = 0.000% T HB3 TRP 27 - HA LYS+ 38 16.80 +/- 0.52 0.021% * 0.0962% (0.22 0.02 0.02) = 0.000% HB2 PHE 97 - HA GLU- 100 11.56 +/- 0.30 0.208% * 0.0052% (0.01 0.02 0.02) = 0.000% T HB3 TRP 27 - HA GLU- 100 16.82 +/- 0.63 0.022% * 0.0058% (0.01 0.02 0.02) = 0.000% Distance limit 4.79 A violated in 0 structures by 0.00 A, kept. Peak 2154 (3.02, 3.02, 42.83 ppm): 3 diagonal assignments: * QE LYS+ 38 - QE LYS+ 38 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.24) kept QE LYS+ 102 - QE LYS+ 102 (0.21) kept Peak 2160 (1.33, 1.33, 26.01 ppm): 2 diagonal assignments: * HG2 LYS+ 99 - HG2 LYS+ 99 (1.00) kept HG2 LYS+ 38 - HG2 LYS+ 38 (0.27) kept Peak 2162 (1.70, 1.70, 30.22 ppm): 2 diagonal assignments: * QD LYS+ 99 - QD LYS+ 99 (1.00) kept QD LYS+ 106 - QD LYS+ 106 (0.80) kept Peak 2172 (1.38, 1.38, 25.13 ppm): 4 diagonal assignments: * HG3 LYS+ 65 - HG3 LYS+ 65 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.86) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.80) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.36) kept Peak 2173 (2.93, 1.38, 25.13 ppm): 24 chemical-shift based assignments, quality = 0.891, support = 4.78, residual support = 159.2: * O T QE LYS+ 65 - HG3 LYS+ 65 2.83 +/- 0.61 50.676% * 49.5283% (1.00 4.29 159.93) = 51.895% kept O T QE LYS+ 33 - HG3 LYS+ 33 2.85 +/- 0.59 49.011% * 47.4704% (0.77 5.31 158.44) = 48.105% kept HB2 ASN 35 - HG3 LYS+ 33 6.78 +/- 0.24 0.271% * 0.1210% (0.52 0.02 0.64) = 0.001% HB2 ASN 28 - HG3 LYS+ 33 11.08 +/- 1.46 0.016% * 0.1926% (0.83 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 12.62 +/- 1.46 0.010% * 0.1141% (0.49 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 13.90 +/- 1.11 0.004% * 0.0895% (0.39 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 16.52 +/- 1.89 0.002% * 0.2072% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 16.31 +/- 1.15 0.002% * 0.1736% (0.75 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 17.87 +/- 1.37 0.001% * 0.1815% (0.79 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 17.47 +/- 1.37 0.001% * 0.1686% (0.73 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 18.45 +/- 1.59 0.001% * 0.1995% (0.86 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 19.17 +/- 1.18 0.001% * 0.1842% (0.80 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.07 +/- 0.93 0.001% * 0.0588% (0.25 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 18.88 +/- 1.04 0.001% * 0.0870% (0.38 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.14 +/- 1.10 0.001% * 0.0936% (0.41 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 19.84 +/- 0.92 0.000% * 0.0970% (0.42 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.16 +/- 0.97 0.000% * 0.2230% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 22.80 +/- 0.86 0.000% * 0.1402% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 25.75 +/- 0.96 0.000% * 0.2133% (0.92 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 25.19 +/- 0.94 0.000% * 0.1880% (0.81 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 22.80 +/- 1.02 0.000% * 0.0867% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 24.63 +/- 1.34 0.000% * 0.0749% (0.32 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.15 +/- 1.44 0.000% * 0.0364% (0.16 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.58 +/- 0.81 0.000% * 0.0706% (0.31 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2177 (2.16, 2.16, 36.74 ppm): 1 diagonal assignment: * HG3 GLU- 29 - HG3 GLU- 29 (1.00) kept Peak 2178 (2.25, 2.16, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 83.0: * O T HB2 GLU- 29 - HG3 GLU- 29 2.68 +/- 0.33 99.982% * 16.9500% (1.00 0.02 83.01) = 99.994% kept QG GLU- 14 - HG3 GLU- 29 15.58 +/- 1.27 0.004% * 5.2316% (0.31 0.02 0.02) = 0.001% QG GLU- 15 - HG3 GLU- 29 14.71 +/- 1.45 0.005% * 3.3544% (0.20 0.02 0.02) = 0.001% HB3 ASP- 76 - HG3 GLU- 29 16.88 +/- 0.67 0.002% * 7.5992% (0.45 0.02 0.02) = 0.001% HB3 PHE 72 - HG3 GLU- 29 16.48 +/- 0.77 0.002% * 6.3615% (0.38 0.02 0.02) = 0.001% T QG GLN 90 - HG3 GLU- 29 18.31 +/- 2.05 0.002% * 7.5992% (0.45 0.02 0.02) = 0.001% HG2 GLU- 100 - HG3 GLU- 29 18.66 +/- 1.12 0.001% * 6.3615% (0.38 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 GLU- 29 18.53 +/- 1.00 0.001% * 4.7127% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 24.28 +/- 0.61 0.000% * 11.6431% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 27.33 +/- 1.21 0.000% * 16.6143% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 28.60 +/- 1.35 0.000% * 13.5725% (0.80 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 9 structures by 0.30 A, eliminated. Peak unassigned. Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.41, residual support = 83.0: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 99.999% * 98.5086% (1.00 4.41 83.01) = 100.000% kept HB3 ASP- 86 - HG3 GLU- 29 14.80 +/- 0.60 0.000% * 0.4313% (0.97 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 GLU- 29 18.56 +/- 0.64 0.000% * 0.2891% (0.65 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 29 17.17 +/- 0.75 0.000% * 0.0995% (0.22 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 26.86 +/- 0.85 0.000% * 0.2711% (0.61 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 27.89 +/- 1.13 0.000% * 0.2891% (0.65 0.02 0.02) = 0.000% HB VAL 107 - HG3 GLU- 29 24.27 +/- 0.65 0.000% * 0.1114% (0.25 0.02 0.02) = 0.000% Distance limit 2.65 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 2.50 +/- 0.06 99.986% * 97.6147% (0.76 4.31 83.88) = 100.000% kept T HB VAL 70 - HB3 GLN 17 11.50 +/- 0.75 0.011% * 0.4947% (0.84 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 17.39 +/- 0.62 0.001% * 0.5870% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 16.89 +/- 1.45 0.001% * 0.3353% (0.57 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 20.88 +/- 1.03 0.000% * 0.3831% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 21.98 +/- 1.05 0.000% * 0.3831% (0.65 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLN 17 21.27 +/- 0.64 0.000% * 0.2020% (0.34 0.02 0.02) = 0.000% Distance limit 3.00 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 2.62 +/- 0.28 97.383% * 97.7367% (1.00 4.00 83.88) = 99.992% kept HA GLU- 15 - HB3 GLN 17 5.40 +/- 0.49 2.580% * 0.2767% (0.57 0.02 0.77) = 0.007% HA SER 13 - HB3 GLN 17 10.87 +/- 0.70 0.025% * 0.2767% (0.57 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 13.83 +/- 1.14 0.005% * 0.2571% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 14.97 +/- 0.45 0.004% * 0.2964% (0.61 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 16.83 +/- 0.86 0.002% * 0.4844% (0.99 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 19.02 +/- 1.00 0.001% * 0.4887% (1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 GLN 17 16.96 +/- 0.57 0.002% * 0.1834% (0.38 0.02 0.02) = 0.000% Distance limit 3.43 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 99.872% * 96.8891% (1.00 4.00 83.88) = 99.999% kept T QB GLU- 15 - HB3 GLN 17 6.37 +/- 0.69 0.108% * 0.4844% (1.00 0.02 0.77) = 0.001% HB ILE 19 - HB3 GLN 17 8.24 +/- 0.67 0.011% * 0.2743% (0.57 0.02 0.02) = 0.000% T HB3 PRO 68 - HB3 GLN 17 10.17 +/- 2.55 0.006% * 0.3879% (0.80 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 11.71 +/- 1.96 0.002% * 0.2358% (0.49 0.02 0.02) = 0.000% T HG3 GLN 30 - HB3 GLN 17 13.03 +/- 1.32 0.001% * 0.1992% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 GLN 17 13.38 +/- 1.38 0.001% * 0.0848% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 21.01 +/- 1.17 0.000% * 0.4583% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 21.89 +/- 0.61 0.000% * 0.3134% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 25.70 +/- 0.67 0.000% * 0.4802% (0.99 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 17 19.98 +/- 0.98 0.000% * 0.0848% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 17 23.89 +/- 0.89 0.000% * 0.1079% (0.22 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 2202 (1.92, 1.92, 30.50 ppm): 2 diagonal assignments: * HB3 GLU- 14 - HB3 GLU- 14 (1.00) kept HG3 MET 11 - HG3 MET 11 (0.34) kept Peak 2204 (1.92, 4.31, 56.62 ppm): 12 chemical-shift based assignments, quality = 0.81, support = 3.27, residual support = 46.2: * O T HB3 GLU- 14 - HA GLU- 14 2.93 +/- 0.12 53.606% * 65.4443% (1.00 2.96 46.05) = 69.814% kept O T HG3 MET 11 - HA MET 11 3.09 +/- 0.76 46.157% * 32.8622% (0.37 4.00 46.58) = 30.185% kept T HG3 MET 11 - HA GLU- 14 10.55 +/- 1.56 0.090% * 0.4187% (0.95 0.02 0.02) = 0.001% T HB3 GLU- 14 - HA MET 11 10.21 +/- 2.18 0.145% * 0.1737% (0.39 0.02 0.02) = 0.001% HB2 LEU 40 - HA GLU- 14 18.11 +/- 1.69 0.001% * 0.2154% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.64 +/- 1.61 0.000% * 0.3839% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 23.03 +/- 0.97 0.000% * 0.1231% (0.28 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 23.39 +/- 2.66 0.000% * 0.0845% (0.19 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 30.42 +/- 2.53 0.000% * 0.1507% (0.34 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 30.01 +/- 1.41 0.000% * 0.0683% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 32.00 +/- 1.64 0.000% * 0.0483% (0.11 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 39.05 +/- 2.32 0.000% * 0.0268% (0.06 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2207 (2.01, 2.01, 31.54 ppm): 2 diagonal assignments: * QB GLU- 15 - QB GLU- 15 (0.99) kept HB2 GLN 17 - HB2 GLN 17 (0.98) kept Peak 2213 (4.91, 4.91, 52.55 ppm): 1 diagonal assignment: * HA MET 92 - HA MET 92 (1.00) kept Peak 2215 (1.89, 1.89, 34.43 ppm): 1 diagonal assignment: * HB2 MET 92 - HB2 MET 92 (1.00) kept Peak 2216 (1.69, 1.69, 34.43 ppm): 1 diagonal assignment: * HB3 MET 92 - HB3 MET 92 (1.00) kept Peak 2219 (1.89, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 61.8: * O T HB2 MET 92 - HA MET 92 2.98 +/- 0.06 99.441% * 97.6040% (1.00 3.87 61.78) = 99.999% kept HB ILE 56 - HA MET 92 7.95 +/- 0.56 0.304% * 0.3468% (0.69 0.02 0.02) = 0.001% HB3 GLN 90 - HA MET 92 8.59 +/- 0.74 0.196% * 0.0999% (0.20 0.02 0.02) = 0.000% QB LYS+ 81 - HA MET 92 11.75 +/- 1.07 0.035% * 0.1259% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HA MET 92 12.63 +/- 0.31 0.017% * 0.1404% (0.28 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 16.06 +/- 0.46 0.004% * 0.4776% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 21.13 +/- 0.88 0.001% * 0.4873% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 30.18 +/- 0.80 0.000% * 0.4218% (0.84 0.02 0.02) = 0.000% QB LYS+ 33 - HA MET 92 23.81 +/- 0.80 0.000% * 0.0779% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 92 28.22 +/- 1.60 0.000% * 0.0779% (0.15 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 92 37.51 +/- 2.86 0.000% * 0.1404% (0.28 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2220 (1.69, 4.91, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.989, support = 4.22, residual support = 59.0: * O T HB3 MET 92 - HA MET 92 2.76 +/- 0.15 94.605% * 52.3290% (1.00 4.19 61.78) = 95.336% kept HG3 PRO 93 - HA MET 92 4.56 +/- 0.46 5.227% * 46.3292% (0.76 4.85 1.64) = 4.664% kept QG1 ILE 56 - HA MET 92 8.22 +/- 0.43 0.143% * 0.0495% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA MET 92 12.15 +/- 0.82 0.014% * 0.2450% (0.98 0.02 0.02) = 0.000% QD LYS+ 106 - HA MET 92 13.78 +/- 0.95 0.007% * 0.2088% (0.84 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 17.29 +/- 1.20 0.002% * 0.2412% (0.97 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 22.33 +/- 0.44 0.000% * 0.2001% (0.80 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 21.94 +/- 1.34 0.000% * 0.1415% (0.57 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 24.35 +/- 0.45 0.000% * 0.2001% (0.80 0.02 0.02) = 0.000% T QD LYS+ 38 - HA MET 92 28.33 +/- 0.73 0.000% * 0.0556% (0.22 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2221 (2.31, 2.31, 33.13 ppm): 1 diagonal assignment: * HG2 MET 92 - HG2 MET 92 (1.00) kept Peak 2222 (2.24, 2.24, 33.13 ppm): 1 diagonal assignment: * HG3 MET 92 - HG3 MET 92 (1.00) kept Peak 2223 (2.31, 4.91, 52.55 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 2.49, residual support = 61.7: * O T HG2 MET 92 - HA MET 92 2.47 +/- 0.23 89.586% * 96.5627% (1.00 2.49 61.78) = 99.940% kept HG2 PRO 52 - HA MET 92 3.82 +/- 0.75 10.398% * 0.5023% (0.65 0.02 0.02) = 0.060% QG GLU- 114 - HA MET 92 11.56 +/- 0.69 0.011% * 0.7696% (0.99 0.02 0.02) = 0.000% HB2 GLU- 79 - HA MET 92 13.15 +/- 1.01 0.005% * 0.7494% (0.97 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 25.57 +/- 1.24 0.000% * 0.3481% (0.45 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 31.90 +/- 0.92 0.000% * 0.7765% (1.00 0.02 0.02) = 0.000% QB MET 11 - HA MET 92 33.38 +/- 2.46 0.000% * 0.2914% (0.38 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2224 (2.24, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 61.8: * O T HG3 MET 92 - HA MET 92 2.86 +/- 0.44 99.453% * 97.6880% (1.00 3.97 61.78) = 99.999% kept QG GLN 90 - HA MET 92 7.90 +/- 0.58 0.434% * 0.1679% (0.34 0.02 0.02) = 0.001% HB3 ASP- 76 - HA MET 92 11.26 +/- 1.11 0.070% * 0.2787% (0.57 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 92 11.90 +/- 0.74 0.031% * 0.0974% (0.20 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 16.33 +/- 0.44 0.004% * 0.3382% (0.69 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 17.48 +/- 0.32 0.003% * 0.3942% (0.80 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 92 17.77 +/- 1.06 0.003% * 0.1369% (0.28 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 24.73 +/- 1.27 0.000% * 0.4826% (0.98 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 27.72 +/- 0.82 0.000% * 0.2397% (0.49 0.02 0.02) = 0.000% QG GLU- 14 - HA MET 92 24.54 +/- 1.32 0.000% * 0.1096% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HA MET 92 23.84 +/- 0.75 0.000% * 0.0666% (0.14 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.869, support = 0.0188, residual support = 0.0188: HB VAL 108 - QB LYS+ 106 6.10 +/- 0.50 89.498% * 12.6890% (0.92 0.02 0.02) = 94.142% kept HB ILE 119 - QB LYS+ 106 12.34 +/- 0.35 1.393% * 13.7458% (1.00 0.02 0.02) = 1.588% HB2 LYS+ 111 - QB LYS+ 106 9.93 +/- 0.30 5.391% * 3.0603% (0.22 0.02 0.02) = 1.368% HB2 PRO 93 - QB LYS+ 106 11.52 +/- 0.35 2.087% * 7.7823% (0.57 0.02 0.02) = 1.346% HB3 GLU- 100 - QB LYS+ 106 14.25 +/- 0.38 0.599% * 13.6242% (0.99 0.02 0.02) = 0.677% T HB2 GLN 30 - QB LYS+ 106 15.28 +/- 0.63 0.392% * 13.7458% (1.00 0.02 0.02) = 0.447% HG3 GLN 30 - QB LYS+ 106 16.88 +/- 0.98 0.222% * 11.9235% (0.87 0.02 0.02) = 0.219% HB2 ARG+ 54 - QB LYS+ 106 18.67 +/- 0.34 0.118% * 11.9235% (0.87 0.02 0.02) = 0.117% HB3 PRO 68 - QB LYS+ 106 19.11 +/- 0.60 0.103% * 6.6908% (0.49 0.02 0.02) = 0.057% QB GLU- 15 - QB LYS+ 106 19.42 +/- 0.84 0.100% * 2.4073% (0.18 0.02 0.02) = 0.020% HB2 GLN 17 - QB LYS+ 106 19.28 +/- 0.65 0.096% * 2.4073% (0.18 0.02 0.02) = 0.019% Distance limit 3.45 A violated in 20 structures by 2.65 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 = 26.6: O HN ASP- 76 - HA VAL 75 2.22 +/- 0.03 99.818% * 99.5162% (0.76 4.64 26.62) = 99.999% kept HN HIS 22 - HA VAL 75 6.47 +/- 0.46 0.181% * 0.2732% (0.49 0.02 0.02) = 0.000% HN VAL 108 - HA VAL 75 16.75 +/- 0.41 0.001% * 0.2106% (0.38 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.53, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.14, residual support = 82.8: O HN VAL 75 - HA VAL 75 2.93 +/- 0.00 99.439% * 99.5916% (0.90 5.14 82.84) = 99.998% kept HN ASP- 78 - HA VAL 75 6.95 +/- 0.17 0.561% * 0.4084% (0.95 0.02 0.14) = 0.002% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2231 (4.88, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 0.75, residual support = 18.0: HA PHE 45 - HB VAL 75 2.88 +/- 0.67 99.953% * 89.9031% (0.45 0.75 18.03) = 99.997% kept HA VAL 41 - HB VAL 75 11.54 +/- 0.42 0.045% * 5.1606% (0.97 0.02 0.02) = 0.003% HA HIS 122 - HB VAL 75 19.08 +/- 0.69 0.002% * 4.9363% (0.92 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 2 structures by 0.05 A, kept. Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 18.0: QD PHE 45 - HB VAL 75 3.34 +/- 0.22 99.991% * 98.4856% (0.87 2.00 18.03) = 100.000% kept HD2 HIS 122 - HB VAL 75 16.51 +/- 0.70 0.007% * 0.7799% (0.69 0.02 0.02) = 0.000% HE22 GLN 116 - HB VAL 75 22.40 +/- 1.44 0.001% * 0.7345% (0.65 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2233 (6.72, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.289, support = 0.02, residual support = 0.02: HZ2 TRP 27 - HB VAL 75 7.63 +/- 0.56 95.798% * 19.8169% (0.20 0.02 0.02) = 84.927% kept T HZ PHE 72 - HB VAL 75 13.18 +/- 0.66 4.202% * 80.1831% (0.80 0.02 0.02) = 15.073% kept Distance limit 4.12 A violated in 20 structures by 3.46 A, eliminated. Peak unassigned. Peak 2234 (8.54, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.36, residual support = 82.8: O HN VAL 75 - HB VAL 75 2.74 +/- 0.35 99.623% * 99.7017% (0.99 4.36 82.84) = 99.999% kept HN ASP- 78 - HB VAL 75 7.70 +/- 0.34 0.377% * 0.2983% (0.65 0.02 0.14) = 0.001% Distance limit 3.27 A violated in 2 structures by 0.05 A, kept. Peak 2235 (6.71, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.31, residual support = 18.0: T QE PHE 45 - QG1 VAL 75 2.13 +/- 0.34 99.954% * 96.5153% (0.34 2.31 18.03) = 99.999% kept QD PHE 72 - QG1 VAL 75 9.28 +/- 0.63 0.040% * 1.2884% (0.53 0.02 0.02) = 0.001% HZ PHE 72 - QG1 VAL 75 12.60 +/- 0.84 0.006% * 2.1962% (0.90 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2236 (6.86, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 18.0: QD PHE 45 - QG1 VAL 75 2.11 +/- 0.15 99.999% * 99.5615% (1.00 2.96 18.03) = 100.000% kept HD2 HIS 122 - QG1 VAL 75 15.19 +/- 0.77 0.001% * 0.2302% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - QG1 VAL 75 19.95 +/- 1.04 0.000% * 0.2083% (0.31 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2237 (8.53, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.9, support = 4.99, residual support = 78.3: HN VAL 75 - QG1 VAL 75 3.62 +/- 0.47 89.250% * 67.3988% (0.90 5.14 82.84) = 94.494% kept HN ASP- 78 - QG1 VAL 75 5.35 +/- 0.29 10.750% * 32.6012% (0.95 2.36 0.14) = 5.506% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2238 (9.12, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 4.97, residual support = 26.6: HN ASP- 76 - QG1 VAL 75 2.74 +/- 0.39 99.644% * 99.1034% (0.41 4.97 26.62) = 99.999% kept HN HIS 22 - QG1 VAL 75 7.29 +/- 0.64 0.335% * 0.1920% (0.20 0.02 0.02) = 0.001% HN VAL 108 - QG1 VAL 75 12.12 +/- 0.50 0.022% * 0.7046% (0.73 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 1 structures by 0.02 A, kept. Peak 2239 (3.09, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.5: HB2 CYS 21 - QG2 VAL 75 3.23 +/- 0.35 99.575% * 98.7151% (0.76 0.75 2.50) = 99.997% kept QE LYS+ 81 - QG2 VAL 75 8.50 +/- 0.66 0.416% * 0.6032% (0.18 0.02 0.02) = 0.003% QE LYS+ 111 - QG2 VAL 75 15.78 +/- 0.55 0.009% * 0.6817% (0.20 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.762, support = 0.747, residual support = 18.0: HZ PHE 45 - QG2 VAL 75 3.50 +/- 0.18 81.621% * 98.4597% (0.76 0.75 18.03) = 99.649% kept HZ3 TRP 27 - QG2 VAL 75 4.61 +/- 0.37 18.379% * 1.5403% (0.45 0.02 0.02) = 0.351% Distance limit 3.37 A violated in 4 structures by 0.15 A, kept. Peak 2241 (6.69, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 18.0: QE PHE 45 - QG2 VAL 75 3.42 +/- 0.15 98.934% * 98.7242% (0.97 2.00 18.03) = 99.990% kept QD PHE 72 - QG2 VAL 75 7.55 +/- 0.55 0.963% * 1.0207% (1.00 0.02 0.02) = 0.010% HZ PHE 72 - QG2 VAL 75 10.87 +/- 0.68 0.103% * 0.2551% (0.25 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2242 (7.33, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.796, support = 0.0197, residual support = 0.0197: HE3 TRP 27 - QG2 VAL 75 4.05 +/- 0.37 74.361% * 16.7979% (0.80 0.02 0.02) = 79.104% kept HN THR 23 - QG2 VAL 75 5.48 +/- 0.54 12.683% * 20.2453% (0.97 0.02 0.02) = 16.261% kept HD2 HIS 22 - QG2 VAL 75 5.87 +/- 1.02 11.657% * 4.1515% (0.20 0.02 0.02) = 3.065% kept QE PHE 95 - QG2 VAL 75 8.68 +/- 0.71 1.101% * 20.5627% (0.98 0.02 0.02) = 1.434% HN LEU 67 - QG2 VAL 75 13.41 +/- 0.49 0.067% * 13.5708% (0.65 0.02 0.02) = 0.058% HD1 TRP 49 - QG2 VAL 75 12.48 +/- 0.33 0.097% * 6.4748% (0.31 0.02 0.02) = 0.040% QD PHE 55 - QG2 VAL 75 14.93 +/- 0.63 0.034% * 18.1970% (0.87 0.02 0.02) = 0.039% Distance limit 3.57 A violated in 10 structures by 0.33 A, eliminated. Peak unassigned. Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.91, residual support = 82.8: HN VAL 75 - QG2 VAL 75 3.05 +/- 0.21 99.535% * 99.5725% (0.90 4.91 82.84) = 99.998% kept HN ASP- 78 - QG2 VAL 75 7.58 +/- 0.19 0.465% * 0.4275% (0.95 0.02 0.14) = 0.002% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2244 (9.15, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.599, support = 0.0197, residual support = 0.0197: HN VAL 43 - QG2 VAL 75 6.14 +/- 0.45 98.774% * 48.3894% (0.61 0.02 0.02) = 98.693% kept HN VAL 108 - QG2 VAL 75 12.89 +/- 0.48 1.226% * 51.6106% (0.65 0.02 0.02) = 1.307% Distance limit 4.02 A violated in 20 structures by 2.13 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 = 36.3: O HN ASP- 76 - HB3 ASP- 76 2.95 +/- 0.26 99.998% * 97.1257% (0.15 3.72 36.26) = 100.000% kept HN VAL 108 - HB3 ASP- 76 18.45 +/- 0.59 0.002% * 2.8743% (0.84 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.7, residual support = 36.3: O HN ASP- 76 - HB2 ASP- 76 2.42 +/- 0.33 99.893% * 98.1937% (0.41 3.70 36.26) = 100.000% kept HN HIS 22 - HB2 ASP- 76 7.83 +/- 0.77 0.094% * 0.2552% (0.20 0.02 0.02) = 0.000% HN VAL 108 - HB2 ASP- 76 18.64 +/- 0.53 0.001% * 0.9364% (0.73 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 33 12.71 +/- 1.39 0.009% * 0.0381% (0.03 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 66 17.00 +/- 0.91 0.001% * 0.1947% (0.15 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 33 16.40 +/- 1.26 0.002% * 0.0791% (0.06 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 66 21.25 +/- 0.50 0.000% * 0.1102% (0.09 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 33 23.13 +/- 0.71 0.000% * 0.1397% (0.11 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 66 23.15 +/- 0.32 0.000% * 0.0531% (0.04 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.382, support = 0.0197, residual support = 0.0197: HN LEU 80 - HA THR 77 6.35 +/- 1.05 95.133% * 19.6829% (0.38 0.02 0.02) = 92.364% kept HN CYS 53 - HA THR 77 11.52 +/- 0.54 3.760% * 31.8091% (0.61 0.02 0.02) = 5.899% kept HN THR 26 - HA THR 77 14.19 +/- 0.32 0.986% * 33.9265% (0.65 0.02 0.02) = 1.650% HN ALA 34 - HA THR 77 20.06 +/- 0.30 0.121% * 14.5815% (0.28 0.02 0.02) = 0.087% Distance limit 3.63 A violated in 18 structures by 2.67 A, eliminated. Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.76, residual support = 29.1: O HN ASP- 78 - HA THR 77 3.50 +/- 0.03 98.783% * 99.3604% (0.65 4.76 29.11) = 99.992% kept HN VAL 75 - HA THR 77 7.31 +/- 0.25 1.217% * 0.6396% (0.99 0.02 0.34) = 0.008% Distance limit 3.88 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 2.75 +/- 0.02 100.000% *100.0000% (0.53 4.00 37.68) = 100.000% kept Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2250 (6.87, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.62, residual support = 10.3: T QD PHE 45 - QG2 THR 77 2.74 +/- 0.26 100.000% *100.0000% (0.80 2.62 10.33) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.7, residual support = 11.6: HN THR 46 - QG2 THR 77 3.02 +/- 0.16 85.515% * 98.2130% (0.87 3.70 11.61) = 99.927% kept HN MET 92 - QG2 THR 77 4.19 +/- 0.39 14.388% * 0.4205% (0.69 0.02 0.02) = 0.072% HN LYS+ 74 - QG2 THR 77 9.64 +/- 0.27 0.082% * 0.6000% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 77 12.81 +/- 0.46 0.015% * 0.3220% (0.53 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 29.04 +/- 1.83 0.000% * 0.4445% (0.73 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2252 (9.28, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.0, residual support = 37.7: HN THR 77 - QG2 THR 77 2.08 +/- 0.15 100.000% *100.0000% (0.87 4.00 37.68) = 100.000% kept Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2253 (4.64, 1.48, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.612, support = 1.5, residual support = 8.15: HA ALA 20 - HB2 LYS+ 74 2.79 +/- 0.43 99.947% * 98.6222% (0.61 1.50 8.15) = 99.999% kept HA LEU 71 - HB2 LYS+ 74 10.34 +/- 0.50 0.053% * 1.3778% (0.64 0.02 0.02) = 0.001% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2254 (4.64, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.96, residual support = 8.15: HA ALA 20 - HB3 LYS+ 74 2.06 +/- 0.24 99.996% * 99.2963% (0.76 2.96 8.15) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 11.31 +/- 0.45 0.004% * 0.7037% (0.80 0.02 0.02) = 0.000% Distance limit 3.70 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 = 6.07, residual support = 170.5: O HA LYS+ 74 - HB3 LYS+ 74 3.00 +/- 0.05 99.981% * 99.6601% (0.80 6.07 170.52) = 100.000% kept HA THR 94 - HB3 LYS+ 74 13.68 +/- 0.32 0.011% * 0.2486% (0.61 0.02 0.02) = 0.000% HA MET 92 - HB3 LYS+ 74 14.67 +/- 0.78 0.008% * 0.0913% (0.22 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2256 (5.05, 2.06, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 5.98, residual support = 127.6: O T HA PRO 93 - HB2 PRO 93 2.30 +/- 0.00 100.000% * 99.9739% (0.49 5.98 127.56) = 100.000% kept T HA PRO 93 - HG3 GLN 30 18.46 +/- 1.19 0.000% * 0.0261% (0.04 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2257 (1.71, 1.36, 34.10 ppm): 8 chemical-shift based assignments, quality = 0.522, support = 1.4, residual support = 1.27: HB3 MET 92 - HB3 PRO 93 5.26 +/- 0.15 7.506% * 89.1980% (0.41 1.81 1.64) = 77.162% kept QG1 ILE 56 - HB3 PRO 93 3.44 +/- 0.19 92.112% * 2.1468% (0.90 0.02 0.02) = 22.790% kept HB ILE 89 - HB3 PRO 93 9.89 +/- 0.31 0.174% * 0.8984% (0.38 0.02 0.02) = 0.018% QD LYS+ 106 - HB3 PRO 93 11.78 +/- 1.06 0.077% * 1.8293% (0.76 0.02 0.02) = 0.016% T HD2 LYS+ 111 - HB3 PRO 93 10.74 +/- 0.45 0.105% * 0.7388% (0.31 0.02 0.02) = 0.009% T HB2 LEU 73 - HB3 PRO 93 14.55 +/- 0.85 0.018% * 1.3552% (0.57 0.02 0.02) = 0.003% QD LYS+ 99 - HB3 PRO 93 18.42 +/- 0.30 0.004% * 1.9167% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 99 - HB3 PRO 93 19.13 +/- 0.37 0.003% * 1.9167% (0.80 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 0 structures by 0.06 A, kept. Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.97, residual support = 127.6: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.843% * 98.1701% (0.80 5.97 127.56) = 100.000% kept HG3 PRO 52 - HB3 PRO 93 5.34 +/- 0.49 0.145% * 0.2820% (0.69 0.02 3.90) = 0.000% HG2 PRO 58 - HB3 PRO 93 9.55 +/- 0.41 0.004% * 0.2820% (0.69 0.02 0.02) = 0.000% HB VAL 108 - HB3 PRO 93 9.53 +/- 0.51 0.004% * 0.1688% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 PRO 93 9.90 +/- 0.45 0.003% * 0.1998% (0.49 0.02 0.02) = 0.000% HB ILE 119 - HB3 PRO 93 13.10 +/- 0.55 0.001% * 0.0914% (0.22 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 PRO 93 18.84 +/- 0.77 0.000% * 0.0914% (0.22 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 25.01 +/- 1.38 0.000% * 0.3138% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 PRO 93 25.05 +/- 0.29 0.000% * 0.0719% (0.18 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 33.54 +/- 2.73 0.000% * 0.3288% (0.80 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 2259 (5.06, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.09, residual support = 127.6: O HA PRO 93 - HB3 PRO 93 2.73 +/- 0.00 100.000% *100.0000% (0.92 5.09 127.56) = 100.000% kept Distance limit 3.58 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 6.97 +/- 0.32 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 4.10 A violated in 20 structures by 2.87 A, eliminated. Peak unassigned. Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 1.93, residual support = 14.7: QD1 ILE 19 - HG2 GLN 30 3.73 +/- 0.13 97.953% * 95.9259% (0.95 1.93 14.73) = 99.985% kept QG1 VAL 43 - HG2 GLN 30 8.03 +/- 0.65 1.121% * 0.7230% (0.69 0.02 0.02) = 0.009% QG1 VAL 41 - HG2 GLN 30 8.78 +/- 0.38 0.599% * 0.5123% (0.49 0.02 0.02) = 0.003% QG2 VAL 18 - HG2 GLN 30 10.11 +/- 0.36 0.258% * 0.9439% (0.90 0.02 0.02) = 0.003% QG2 THR 46 - HG2 GLN 30 13.18 +/- 0.65 0.055% * 1.0157% (0.97 0.02 0.02) = 0.001% QD2 LEU 104 - HG2 GLN 30 16.23 +/- 0.81 0.015% * 0.8791% (0.84 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.01 A, kept. Peak 2264 (1.52, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 0.75, residual support = 5.64: T QG2 THR 26 - HG2 GLN 30 3.15 +/- 0.26 99.886% * 80.7705% (0.61 0.75 5.64) = 99.998% kept HB2 LYS+ 74 - HG2 GLN 30 10.29 +/- 0.45 0.088% * 1.2113% (0.34 0.02 0.02) = 0.001% T HD3 LYS+ 74 - HG2 GLN 30 13.67 +/- 0.49 0.016% * 2.0105% (0.57 0.02 0.02) = 0.000% HG LEU 104 - HG2 GLN 30 17.89 +/- 0.87 0.003% * 2.5787% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 18.23 +/- 1.60 0.003% * 2.4393% (0.69 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 20.04 +/- 0.53 0.002% * 3.5433% (1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 22.56 +/- 0.71 0.001% * 2.5787% (0.73 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 24.10 +/- 0.92 0.001% * 2.7139% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 25.70 +/- 0.53 0.000% * 2.1539% (0.61 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2265 (0.36, 1.19, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 6.73, residual support = 235.1: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.81 +/- 0.26 99.981% * 99.4183% (0.95 6.73 235.13) = 100.000% kept QG1 VAL 42 - HB3 LYS+ 112 13.51 +/- 0.35 0.009% * 0.3015% (0.97 0.02 0.02) = 0.000% QB ALA 47 - HB3 LYS+ 112 13.36 +/- 0.53 0.010% * 0.2802% (0.90 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2266 (3.47, 1.19, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 6.27, residual support = 235.1: O T HA LYS+ 112 - HB3 LYS+ 112 2.68 +/- 0.13 99.996% * 99.5425% (0.73 6.27 235.13) = 100.000% kept HB2 HIS 122 - HB3 LYS+ 112 16.21 +/- 0.32 0.002% * 0.1960% (0.45 0.02 0.02) = 0.000% HB THR 46 - HB3 LYS+ 112 16.56 +/- 0.52 0.002% * 0.0974% (0.22 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LYS+ 112 28.51 +/- 0.90 0.000% * 0.1641% (0.38 0.02 0.02) = 0.000% Distance limit 3.60 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 = 5.7, residual support = 235.1: O HN LYS+ 112 - HB3 LYS+ 112 3.42 +/- 0.07 99.983% * 99.1355% (0.97 5.70 235.13) = 100.000% kept HN MET 92 - HB3 LYS+ 112 15.96 +/- 0.49 0.010% * 0.0803% (0.22 0.02 0.02) = 0.000% HN THR 46 - HB3 LYS+ 112 17.59 +/- 0.43 0.006% * 0.1354% (0.38 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 LYS+ 112 22.38 +/- 0.56 0.001% * 0.2889% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 40.71 +/- 1.98 0.000% * 0.3599% (1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2268 (8.50, 1.37, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.76, residual support = 235.1: O HN LYS+ 112 - HB2 LYS+ 112 2.18 +/- 0.21 99.979% * 98.7291% (0.84 5.76 235.13) = 100.000% kept HN LYS+ 74 - HB VAL 42 9.36 +/- 0.57 0.020% * 0.1069% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - HB VAL 42 17.95 +/- 0.32 0.000% * 0.2892% (0.70 0.02 0.02) = 0.000% HN ASP- 78 - HB VAL 42 17.75 +/- 0.37 0.000% * 0.1181% (0.29 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 112 21.31 +/- 0.62 0.000% * 0.1401% (0.34 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 25.02 +/- 2.38 0.000% * 0.2240% (0.55 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 LYS+ 112 22.41 +/- 0.49 0.000% * 0.1268% (0.31 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 41.46 +/- 2.01 0.000% * 0.2657% (0.65 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2269 (5.28, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.23, residual support = 5.82: HA PHE 72 - HB VAL 42 3.58 +/- 0.49 98.380% * 99.0277% (0.85 2.23 5.82) = 99.997% kept HA MET 96 - HB VAL 42 7.71 +/- 0.23 1.602% * 0.2020% (0.19 0.02 0.02) = 0.003% HA MET 96 - HB2 LYS+ 112 16.23 +/- 0.36 0.016% * 0.1426% (0.14 0.02 0.02) = 0.000% HA PHE 72 - HB2 LYS+ 112 21.05 +/- 0.43 0.003% * 0.6277% (0.60 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 2 structures by 0.12 A, kept. Peak 2270 (8.95, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.69, residual support = 88.8: O HN VAL 42 - HB VAL 42 2.50 +/- 0.16 98.109% * 98.5732% (0.80 5.69 88.85) = 99.993% kept HN LEU 73 - HB VAL 42 5.04 +/- 0.53 1.777% * 0.3463% (0.80 0.02 0.84) = 0.006% HN ILE 19 - HB VAL 42 8.13 +/- 0.59 0.092% * 0.1043% (0.24 0.02 0.02) = 0.000% HN LYS+ 106 - HB VAL 42 10.78 +/- 0.41 0.018% * 0.2427% (0.56 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 14.52 +/- 0.14 0.003% * 0.1712% (0.40 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 20.78 +/- 0.45 0.000% * 0.2444% (0.57 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 21.01 +/- 0.41 0.000% * 0.2444% (0.57 0.02 0.02) = 0.000% HN ILE 19 - HB2 LYS+ 112 23.42 +/- 0.54 0.000% * 0.0736% (0.17 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.118, support = 0.231, residual support = 0.836: QD PHE 55 - HB2 LYS+ 112 3.78 +/- 0.61 94.222% * 28.7836% (0.12 0.24 0.86) = 97.645% kept QD PHE 60 - HB VAL 42 6.70 +/- 0.48 4.403% * 13.3016% (0.66 0.02 0.02) = 2.109% HN LYS+ 66 - HB VAL 42 8.79 +/- 0.43 0.851% * 4.8393% (0.24 0.02 0.02) = 0.148% HE3 TRP 27 - HB VAL 42 9.84 +/- 0.34 0.413% * 4.3400% (0.22 0.02 0.02) = 0.065% QD PHE 60 - HB2 LYS+ 112 13.06 +/- 0.32 0.070% * 9.3872% (0.47 0.02 0.02) = 0.024% HN LYS+ 81 - HB VAL 42 19.12 +/- 0.49 0.008% * 17.2512% (0.86 0.02 0.02) = 0.005% QD PHE 55 - HB VAL 42 16.60 +/- 0.52 0.019% * 3.4445% (0.17 0.02 0.02) = 0.002% HN LYS+ 66 - HB2 LYS+ 112 17.77 +/- 0.42 0.012% * 3.4152% (0.17 0.02 0.02) = 0.001% HN LYS+ 81 - HB2 LYS+ 112 25.86 +/- 0.61 0.001% * 12.1746% (0.61 0.02 0.02) = 0.001% HE3 TRP 27 - HB2 LYS+ 112 25.04 +/- 0.54 0.001% * 3.0629% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 4 structures by 0.14 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.583, support = 1.16, residual support = 5.82: T QD PHE 72 - HB VAL 42 3.24 +/- 0.36 66.099% * 43.2150% (0.46 1.29 5.82) = 60.733% kept HZ PHE 72 - HB VAL 42 3.74 +/- 0.57 33.717% * 54.7723% (0.78 0.96 5.82) = 39.265% kept QE PHE 45 - HB VAL 42 8.92 +/- 0.22 0.175% * 0.4329% (0.30 0.02 0.02) = 0.002% HZ PHE 72 - HB2 LYS+ 112 18.06 +/- 0.57 0.002% * 0.8032% (0.55 0.02 0.02) = 0.000% T QD PHE 72 - HB2 LYS+ 112 17.11 +/- 0.37 0.004% * 0.4712% (0.32 0.02 0.02) = 0.000% QE PHE 45 - HB2 LYS+ 112 17.32 +/- 0.39 0.003% * 0.3055% (0.21 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2273 (8.88, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 2.86, residual support = 15.4: O HN GLY 101 - HA1 GLY 101 2.48 +/- 0.18 99.983% * 95.0954% (0.14 2.86 15.44) = 99.999% kept HN LEU 40 - HA1 GLY 101 10.64 +/- 0.90 0.017% * 4.9046% (1.00 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2274 (8.87, 3.52, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.86, residual support = 15.4: O HN GLY 101 - HA2 GLY 101 2.92 +/- 0.04 99.963% * 98.5294% (0.38 2.86 15.44) = 99.999% kept HN LEU 40 - HA2 GLY 101 10.95 +/- 0.45 0.037% * 1.4706% (0.80 0.02 0.02) = 0.001% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2275 (8.24, 4.31, 53.06 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 1.71, residual support = 5.14: O HN SER 13 - HA ALA 12 2.50 +/- 0.20 99.998% * 99.8135% (0.84 1.71 5.14) = 100.000% kept HN VAL 18 - HA ALA 12 16.39 +/- 1.07 0.002% * 0.1865% (0.13 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2276 (8.38, 4.31, 53.06 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.38, residual support = 12.3: O HN ALA 12 - HA ALA 12 2.75 +/- 0.23 99.998% * 98.8496% (0.85 2.38 12.30) = 100.000% kept HN ASN 35 - HA ALA 12 20.40 +/- 3.02 0.001% * 0.5141% (0.53 0.02 0.02) = 0.000% HN PHE 97 - HA ALA 12 28.34 +/- 2.58 0.000% * 0.3181% (0.33 0.02 0.02) = 0.000% HN LEU 115 - HA ALA 12 35.01 +/- 1.96 0.000% * 0.3181% (0.33 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2277 (8.36, 1.39, 19.22 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 2.3, residual support = 12.3: O HN ALA 12 - QB ALA 12 2.74 +/- 0.20 99.995% * 97.6954% (0.46 2.30 12.30) = 100.000% kept HN ASN 35 - QB ALA 12 16.89 +/- 2.63 0.004% * 1.6106% (0.87 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 12 22.80 +/- 2.50 0.000% * 0.3884% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB ALA 12 21.68 +/- 1.93 0.001% * 0.3056% (0.17 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2278 (8.39, 4.29, 56.56 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 3.47, residual support = 12.4: O HN ALA 12 - HA MET 11 2.67 +/- 0.12 99.795% * 97.5739% (0.65 3.47 12.45) = 100.000% kept HN ALA 12 - HA GLU- 14 8.12 +/- 0.93 0.202% * 0.2205% (0.25 0.02 0.02) = 0.000% HN ASN 35 - HA MET 11 21.23 +/- 3.02 0.001% * 0.1933% (0.22 0.02 0.02) = 0.000% HN ASN 35 - HA GLU- 14 17.89 +/- 1.93 0.002% * 0.0759% (0.09 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 14 23.32 +/- 1.60 0.000% * 0.2729% (0.31 0.02 0.02) = 0.000% HN PHE 97 - HA MET 11 30.45 +/- 2.54 0.000% * 0.6954% (0.80 0.02 0.02) = 0.000% HN LEU 115 - HA GLU- 14 29.19 +/- 1.24 0.000% * 0.2729% (0.31 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 37.71 +/- 1.90 0.000% * 0.6954% (0.80 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2279 (8.38, 1.92, 30.22 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.57, residual support = 12.4: HN ALA 12 - HG3 MET 11 3.67 +/- 0.31 94.121% * 98.7245% (0.97 3.57 12.45) = 99.988% kept HN ALA 12 - HB3 GLU- 14 8.11 +/- 1.99 5.846% * 0.1965% (0.34 0.02 0.02) = 0.012% HN ASN 35 - HG3 MET 11 21.35 +/- 3.71 0.010% * 0.3247% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB3 GLU- 14 16.53 +/- 1.86 0.018% * 0.1153% (0.20 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 22.74 +/- 1.98 0.003% * 0.0837% (0.15 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 30.39 +/- 3.39 0.000% * 0.2358% (0.41 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 29.34 +/- 1.86 0.000% * 0.0837% (0.15 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 37.57 +/- 2.76 0.000% * 0.2358% (0.41 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 2280 (8.32, 4.41, 58.75 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 2.1, residual support = 6.65: O HN GLU- 14 - HA SER 13 2.42 +/- 0.15 99.977% * 92.1676% (0.92 2.10 6.65) = 100.000% kept HN LYS+ 99 - HA SER 37 12.83 +/- 0.58 0.005% * 0.3686% (0.39 0.02 0.02) = 0.000% HN GLN 30 - HA SER 37 13.10 +/- 0.32 0.004% * 0.4064% (0.43 0.02 0.02) = 0.000% HN GLN 30 - HA SER 13 17.35 +/- 2.68 0.002% * 0.7606% (0.80 0.02 0.02) = 0.000% HN GLU- 14 - HA SER 37 15.99 +/- 2.43 0.003% * 0.4685% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 14.72 +/- 0.43 0.002% * 0.4174% (0.44 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 16.16 +/- 0.82 0.001% * 0.4603% (0.48 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 37 14.95 +/- 0.22 0.002% * 0.1567% (0.16 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 18.58 +/- 2.17 0.001% * 0.4064% (0.43 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 18.21 +/- 0.48 0.001% * 0.4603% (0.48 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 13 19.46 +/- 2.78 0.001% * 0.2932% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 22.83 +/- 1.78 0.000% * 0.7606% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 20.14 +/- 0.21 0.000% * 0.4174% (0.44 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 25.01 +/- 2.69 0.000% * 0.6897% (0.73 0.02 0.02) = 0.000% HN GLU- 29 - HA THR 46 19.29 +/- 0.49 0.000% * 0.1774% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 23.93 +/- 1.15 0.000% * 0.5307% (0.56 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 24.65 +/- 0.56 0.000% * 0.3686% (0.39 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 30.66 +/- 2.29 0.000% * 0.6897% (0.73 0.02 0.02) = 0.000% Distance limit 3.18 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 = 0.577, support = 0.02, residual support = 0.02: HN ILE 19 - HA SER 13 13.59 +/- 1.15 12.594% * 21.8157% (0.99 0.02 0.02) = 26.546% kept HN LEU 73 - HA THR 46 11.35 +/- 0.28 33.883% * 7.5418% (0.34 0.02 0.02) = 24.690% kept HN ILE 19 - HA THR 46 13.39 +/- 0.39 12.674% * 13.2032% (0.60 0.02 0.02) = 16.169% kept HN VAL 42 - HA SER 37 12.80 +/- 0.25 16.595% * 6.6588% (0.30 0.02 0.02) = 10.677% kept HN VAL 42 - HA THR 46 14.38 +/- 0.15 8.203% * 7.5418% (0.34 0.02 0.02) = 5.978% kept HN ILE 19 - HA SER 37 15.68 +/- 0.75 5.166% * 11.6574% (0.53 0.02 0.02) = 5.819% kept HN LEU 73 - HA SER 13 17.33 +/- 1.69 3.131% * 12.4613% (0.57 0.02 0.02) = 3.769% kept HN LEU 73 - HA SER 37 15.54 +/- 0.52 5.319% * 6.6588% (0.30 0.02 0.02) = 3.422% kept HN VAL 42 - HA SER 13 18.50 +/- 2.18 2.434% * 12.4613% (0.57 0.02 0.02) = 2.931% kept Distance limit 3.40 A violated in 20 structures by 6.07 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 = 25.4: O HN SER 37 - HB3 SER 37 2.47 +/- 0.11 99.984% * 97.3437% (0.83 3.42 25.43) = 100.000% kept HN SER 37 - QB SER 13 15.84 +/- 3.44 0.012% * 0.4356% (0.63 0.02 0.02) = 0.000% HN CYS 21 - QB SER 13 15.79 +/- 1.25 0.002% * 0.1649% (0.24 0.02 0.02) = 0.000% HN CYS 21 - HB3 SER 37 16.22 +/- 0.55 0.001% * 0.2155% (0.31 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 22.75 +/- 0.42 0.000% * 0.5629% (0.82 0.02 0.02) = 0.000% HN ILE 119 - HB3 SER 37 22.67 +/- 0.51 0.000% * 0.4797% (0.70 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 25.89 +/- 1.70 0.000% * 0.3671% (0.53 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 27.48 +/- 2.14 0.000% * 0.4307% (0.63 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2283 (4.34, 1.92, 30.50 ppm): 8 chemical-shift based assignments, quality = 0.694, support = 0.0191, residual support = 0.0191: HA PHE 59 - HB3 GLU- 14 22.30 +/- 1.73 44.762% * 22.8936% (0.69 0.02 0.02) = 53.060% kept HA TRP 87 - HB3 GLU- 14 26.43 +/- 1.81 16.322% * 33.2545% (1.00 0.02 0.02) = 28.105% kept HA LEU 104 - HB3 GLU- 14 26.30 +/- 2.07 16.845% * 12.5086% (0.38 0.02 0.02) = 10.910% kept HA PHE 59 - HG3 MET 11 30.34 +/- 2.58 7.868% * 8.1279% (0.24 0.02 0.02) = 3.311% kept HA TRP 87 - HG3 MET 11 34.39 +/- 3.31 3.562% * 11.8063% (0.35 0.02 0.02) = 2.178% HA LEU 104 - HG3 MET 11 32.53 +/- 3.78 5.300% * 4.4409% (0.13 0.02 0.02) = 1.219% HA ASP- 113 - HB3 GLU- 14 33.12 +/- 1.85 4.150% * 5.1424% (0.15 0.02 0.02) = 1.105% HA ASP- 113 - HG3 MET 11 41.11 +/- 2.73 1.190% * 1.8257% (0.05 0.02 0.02) = 0.113% Distance limit 3.62 A violated in 20 structures by 16.34 A, eliminated. Peak unassigned. Peak 2285 (8.33, 1.92, 30.50 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.87, residual support = 46.0: O HN GLU- 14 - HB3 GLU- 14 3.05 +/- 0.27 97.387% * 97.8839% (0.92 3.87 46.05) = 99.995% kept HN GLU- 14 - HG3 MET 11 9.11 +/- 1.77 2.594% * 0.1794% (0.33 0.02 0.02) = 0.005% HN GLN 30 - HB3 GLU- 14 14.17 +/- 1.58 0.013% * 0.1868% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 14 20.81 +/- 2.12 0.002% * 0.5427% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 22.64 +/- 2.12 0.001% * 0.5475% (1.00 0.02 0.02) = 0.000% HN GLN 30 - HG3 MET 11 21.03 +/- 3.05 0.002% * 0.0663% (0.12 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 28.62 +/- 3.96 0.000% * 0.1944% (0.36 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 27.64 +/- 2.91 0.000% * 0.1927% (0.35 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 14 26.94 +/- 1.65 0.000% * 0.1522% (0.28 0.02 0.02) = 0.000% HN ASP- 86 - HG3 MET 11 35.01 +/- 3.23 0.000% * 0.0540% (0.10 0.02 0.02) = 0.000% Distance limit 3.73 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 = 3.82, residual support = 46.0: O HN GLU- 14 - HB2 GLU- 14 3.10 +/- 0.56 97.952% * 96.9063% (0.49 3.82 46.05) = 99.996% kept HN GLU- 14 - HG2 MET 11 9.01 +/- 1.87 2.017% * 0.1900% (0.18 0.02 0.02) = 0.004% HN ASN 35 - HB2 GLU- 14 16.94 +/- 2.06 0.009% * 0.4284% (0.41 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 21.15 +/- 4.10 0.012% * 0.1604% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 14 21.25 +/- 2.01 0.003% * 0.6742% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 23.10 +/- 2.24 0.002% * 0.7568% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ARG+ 54 19.27 +/- 1.28 0.003% * 0.0991% (0.10 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 28.36 +/- 4.26 0.001% * 0.2834% (0.27 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 27.24 +/- 3.15 0.001% * 0.2525% (0.24 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ARG+ 54 27.69 +/- 0.31 0.000% * 0.1113% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ARG+ 54 29.18 +/- 0.98 0.000% * 0.0746% (0.07 0.02 0.02) = 0.000% HN ASN 35 - HB2 ARG+ 54 31.25 +/- 0.52 0.000% * 0.0630% (0.06 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2289 (8.65, 4.41, 56.54 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.62, residual support = 7.66: O HN GLY 16 - HA GLU- 15 2.68 +/- 0.07 99.990% * 96.9844% (0.97 2.62 7.66) = 100.000% kept HN GLY 16 - HA LEU 40 13.83 +/- 1.13 0.006% * 0.5995% (0.78 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 18.79 +/- 0.41 0.001% * 0.4974% (0.65 0.02 0.02) = 0.000% HN GLY 16 - HA ASN 35 16.95 +/- 1.21 0.002% * 0.1374% (0.18 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 22.64 +/- 0.49 0.000% * 0.4267% (0.56 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 24.89 +/- 0.91 0.000% * 0.5276% (0.69 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 26.30 +/- 0.78 0.000% * 0.6151% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA ASN 35 21.74 +/- 0.85 0.000% * 0.0978% (0.13 0.02 0.02) = 0.000% HN SER 117 - HA ASN 35 25.58 +/- 0.54 0.000% * 0.1140% (0.15 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2290 (8.81, 4.13, 56.27 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.09, residual support = 75.5: O HN ASN 28 - HA ASN 28 2.79 +/- 0.02 99.999% * 99.5801% (0.84 5.09 75.48) = 100.000% kept HN ASN 69 - HA ASN 28 18.83 +/- 0.66 0.001% * 0.4199% (0.90 0.02 0.02) = 0.000% Distance limit 3.43 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 = 2.54, residual support = 18.4: T HB2 LEU 31 - HA ASN 28 2.72 +/- 0.27 99.609% * 84.3500% (0.38 2.54 18.42) = 99.996% kept HB3 LEU 73 - HA ASN 28 8.25 +/- 0.65 0.156% * 0.6635% (0.38 0.02 0.20) = 0.001% HG LEU 98 - HA ASN 28 10.24 +/- 1.10 0.055% * 1.7062% (0.97 0.02 0.02) = 0.001% T QB ALA 84 - HA ASN 28 10.79 +/- 0.48 0.031% * 1.7641% (1.00 0.02 0.02) = 0.001% HB3 LEU 80 - HA ASN 28 10.17 +/- 0.52 0.046% * 0.9302% (0.53 0.02 0.35) = 0.001% HG3 LYS+ 33 - HA ASN 28 9.90 +/- 1.26 0.081% * 0.4408% (0.25 0.02 0.02) = 0.000% HB VAL 42 - HA ASN 28 13.02 +/- 0.72 0.010% * 0.5457% (0.31 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ASN 28 15.40 +/- 0.87 0.004% * 1.3511% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASN 28 16.40 +/- 1.10 0.003% * 1.0723% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ASN 28 15.87 +/- 1.13 0.003% * 0.7268% (0.41 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASN 28 19.76 +/- 0.78 0.001% * 1.7680% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 28 18.38 +/- 0.64 0.001% * 1.1437% (0.65 0.02 0.02) = 0.000% T QB ALA 124 - HA ASN 28 23.36 +/- 1.15 0.000% * 1.5856% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ASN 28 21.75 +/- 1.03 0.000% * 0.5457% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASN 28 25.11 +/- 0.58 0.000% * 0.5457% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASN 28 28.64 +/- 0.66 0.000% * 0.8606% (0.49 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2292 (0.79, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 3.0, residual support = 18.4: HG LEU 31 - HA ASN 28 2.52 +/- 0.68 99.210% * 97.1720% (0.61 3.00 18.42) = 99.993% kept QD2 LEU 73 - HA ASN 28 7.37 +/- 0.47 0.787% * 0.8162% (0.76 0.02 0.20) = 0.007% QD1 ILE 56 - HA ASN 28 19.66 +/- 0.51 0.001% * 1.0308% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 21.78 +/- 0.70 0.001% * 0.8162% (0.76 0.02 0.02) = 0.000% QD2 LEU 123 - HA ASN 28 23.18 +/- 0.90 0.001% * 0.1648% (0.15 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 2 structures by 0.05 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 2.88 +/- 0.14 100.000% * 98.8273% (0.97 2.60 5.20) = 100.000% kept HN SER 117 - HA2 GLY 16 24.59 +/- 0.69 0.000% * 0.6312% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 27.68 +/- 0.61 0.000% * 0.5415% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2294 (7.70, 3.96, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.49, residual support = 18.5: O HN GLN 17 - HA2 GLY 16 3.46 +/- 0.03 99.779% * 97.5880% (0.65 3.49 18.46) = 99.999% kept HD21 ASN 69 - HA2 GLY 16 10.60 +/- 1.61 0.189% * 0.3879% (0.45 0.02 0.02) = 0.001% HN ALA 61 - HA2 GLY 16 13.63 +/- 0.53 0.028% * 0.4211% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 23.76 +/- 0.71 0.001% * 0.6927% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA2 GLY 16 19.70 +/- 0.60 0.003% * 0.1335% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 26.64 +/- 0.59 0.000% * 0.4211% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA2 GLY 16 27.59 +/- 0.54 0.000% * 0.3557% (0.41 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2295 (7.70, 4.04, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.49, residual support = 18.5: O HN GLN 17 - HA1 GLY 16 3.23 +/- 0.04 99.677% * 97.5880% (0.65 3.49 18.46) = 99.999% kept HD21 ASN 69 - HA1 GLY 16 9.16 +/- 1.43 0.296% * 0.3879% (0.45 0.02 0.02) = 0.001% HN ALA 61 - HA1 GLY 16 13.05 +/- 0.55 0.024% * 0.4211% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 22.58 +/- 0.76 0.001% * 0.6927% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA1 GLY 16 19.13 +/- 0.57 0.002% * 0.1335% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 25.66 +/- 0.63 0.000% * 0.4211% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA1 GLY 16 26.79 +/- 0.63 0.000% * 0.3557% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2296 (8.64, 4.04, 45.84 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.6, residual support = 5.2: O HN GLY 16 - HA1 GLY 16 2.33 +/- 0.13 100.000% * 97.5103% (0.57 2.60 5.20) = 100.000% kept HN SER 82 - HA1 GLY 16 27.07 +/- 0.63 0.000% * 1.3229% (1.00 0.02 0.02) = 0.000% HN SER 117 - HA1 GLY 16 23.44 +/- 0.72 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% HN GLN 90 - HA1 GLY 16 24.85 +/- 1.07 0.000% * 0.4522% (0.34 0.02 0.02) = 0.000% HN ILE 103 - HA1 GLY 16 23.20 +/- 0.90 0.000% * 0.2624% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 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 2.50 +/- 0.06 99.068% * 96.7276% (0.58 4.31 83.88) = 99.998% kept QB LYS+ 65 - QG GLN 17 8.17 +/- 0.92 0.102% * 0.5664% (0.74 0.02 0.02) = 0.001% HB2 LEU 71 - HB VAL 70 6.51 +/- 0.15 0.321% * 0.1178% (0.15 0.02 33.45) = 0.000% HB2 LEU 71 - QG GLN 17 9.48 +/- 1.03 0.042% * 0.5753% (0.75 0.02 0.02) = 0.000% QB LYS+ 66 - HB VAL 70 6.82 +/- 0.54 0.262% * 0.0494% (0.06 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 8.84 +/- 0.62 0.055% * 0.1160% (0.15 0.02 0.02) = 0.000% QB LYS+ 66 - QG GLN 17 10.96 +/- 0.59 0.015% * 0.2413% (0.31 0.02 0.02) = 0.000% HB VAL 41 - HB VAL 70 8.33 +/- 0.77 0.085% * 0.0300% (0.04 0.02 2.28) = 0.000% T HB3 GLN 17 - HB VAL 70 11.50 +/- 0.75 0.011% * 0.0919% (0.12 0.02 0.02) = 0.000% HB VAL 41 - QG GLN 17 13.79 +/- 1.32 0.004% * 0.1463% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB VAL 70 10.25 +/- 0.70 0.024% * 0.0185% (0.02 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 14.00 +/- 0.90 0.004% * 0.1078% (0.14 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 18.49 +/- 0.65 0.001% * 0.4031% (0.52 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 20.33 +/- 0.66 0.000% * 0.5263% (0.69 0.02 0.02) = 0.000% HG12 ILE 103 - HB VAL 70 13.72 +/- 0.93 0.004% * 0.0185% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG GLN 17 18.61 +/- 0.71 0.001% * 0.0906% (0.12 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 18.98 +/- 0.54 0.001% * 0.0826% (0.11 0.02 0.02) = 0.000% HG12 ILE 103 - QG GLN 17 19.58 +/- 0.82 0.000% * 0.0906% (0.12 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 2298 (7.70, 2.21, 33.80 ppm): 14 chemical-shift based assignments, quality = 0.494, support = 5.63, residual support = 83.9: HN GLN 17 - QG GLN 17 2.52 +/- 0.51 93.553% * 98.1189% (0.49 5.63 83.88) = 99.996% kept HD21 ASN 69 - HB VAL 70 5.01 +/- 0.97 6.303% * 0.0495% (0.07 0.02 28.01) = 0.003% HN ALA 61 - QG GLN 17 10.75 +/- 0.72 0.037% * 0.2622% (0.37 0.02 0.02) = 0.000% HN GLN 17 - HB VAL 70 9.18 +/- 0.89 0.067% * 0.0714% (0.10 0.02 0.02) = 0.000% HD21 ASN 69 - QG GLN 17 11.98 +/- 0.93 0.016% * 0.2415% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 11.89 +/- 0.58 0.015% * 0.0537% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 19.36 +/- 0.66 0.001% * 0.4314% (0.61 0.02 0.02) = 0.000% HN TRP 27 - QG GLN 17 14.58 +/- 1.17 0.003% * 0.0831% (0.12 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 15.99 +/- 0.50 0.003% * 0.0884% (0.13 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 21.19 +/- 0.78 0.000% * 0.2622% (0.37 0.02 0.02) = 0.000% HN ALA 91 - QG GLN 17 21.72 +/- 0.66 0.000% * 0.2215% (0.31 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 20.24 +/- 0.46 0.001% * 0.0537% (0.08 0.02 0.02) = 0.000% HN TRP 27 - HB VAL 70 17.31 +/- 0.49 0.001% * 0.0170% (0.02 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 70 22.28 +/- 0.78 0.000% * 0.0454% (0.06 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2299 (8.27, 2.21, 33.80 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.81, residual support = 51.2: HN VAL 18 - QG GLN 17 3.54 +/- 0.16 99.470% * 99.7451% (0.76 5.81 51.22) = 100.000% kept HN SER 13 - QG GLN 17 9.81 +/- 0.90 0.242% * 0.0766% (0.17 0.02 0.02) = 0.000% HN VAL 18 - HB VAL 70 9.74 +/- 0.58 0.244% * 0.0703% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - QG GLN 17 15.59 +/- 1.20 0.014% * 0.0766% (0.17 0.02 0.02) = 0.000% HN SER 13 - HB VAL 70 17.54 +/- 2.21 0.021% * 0.0157% (0.03 0.02 0.02) = 0.000% HN GLU- 29 - HB VAL 70 17.24 +/- 0.46 0.008% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 2300 (7.70, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.29, residual support = 83.9: O HN GLN 17 - HB3 GLN 17 3.24 +/- 0.27 99.899% * 98.3982% (0.65 5.29 83.88) = 100.000% kept HN ALA 61 - HB3 GLN 17 11.49 +/- 0.87 0.070% * 0.2797% (0.49 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 GLN 17 13.42 +/- 0.97 0.025% * 0.2576% (0.45 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 22.12 +/- 0.62 0.001% * 0.4601% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HB3 GLN 17 17.27 +/- 0.91 0.004% * 0.0886% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 24.25 +/- 0.66 0.001% * 0.2797% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLN 17 24.53 +/- 0.83 0.001% * 0.2362% (0.41 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2301 (8.27, 1.79, 31.50 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 5.47, residual support = 51.2: HN VAL 18 - HB3 GLN 17 3.69 +/- 0.03 99.883% * 99.8372% (1.00 5.47 51.22) = 100.000% kept HN SER 13 - HB3 GLN 17 11.61 +/- 0.62 0.110% * 0.0814% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - HB3 GLN 17 18.45 +/- 1.09 0.007% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 83.9: O T HB3 GLN 17 - HA GLN 17 2.62 +/- 0.28 99.437% * 97.1413% (0.76 4.00 83.88) = 99.997% kept QB LYS+ 65 - HA GLN 17 6.67 +/- 0.74 0.467% * 0.6134% (0.97 0.02 0.02) = 0.003% HB2 LEU 71 - HA GLN 17 10.01 +/- 0.54 0.042% * 0.6230% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HA GLN 17 9.62 +/- 0.44 0.046% * 0.2613% (0.41 0.02 0.02) = 0.000% HB VAL 41 - HA GLN 17 14.33 +/- 1.23 0.005% * 0.1585% (0.25 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 19.04 +/- 0.63 0.001% * 0.4366% (0.69 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 21.33 +/- 0.69 0.000% * 0.5700% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA GLN 17 19.06 +/- 0.73 0.001% * 0.0981% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HA GLN 17 20.40 +/- 0.79 0.001% * 0.0981% (0.15 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 2303 (1.80, 2.01, 31.84 ppm): 27 chemical-shift based assignments, quality = 0.185, support = 4.0, residual support = 83.9: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.706% * 86.6210% (0.18 4.00 83.88) = 99.998% kept QB LYS+ 65 - HB3 PRO 68 7.05 +/- 1.43 0.043% * 1.3722% (0.59 0.02 0.02) = 0.001% T HB3 GLN 17 - QB GLU- 15 6.37 +/- 0.69 0.108% * 0.4861% (0.21 0.02 0.77) = 0.001% QB LYS+ 66 - HB3 PRO 68 6.89 +/- 1.01 0.084% * 0.5846% (0.25 0.02 0.02) = 0.001% HB2 LEU 71 - QB GLU- 15 8.22 +/- 1.35 0.034% * 0.6235% (0.27 0.02 0.02) = 0.000% T HB3 GLN 17 - HB3 PRO 68 10.17 +/- 2.55 0.006% * 1.0867% (0.46 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 GLN 17 8.28 +/- 0.78 0.011% * 0.5469% (0.23 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 11.35 +/- 0.95 0.002% * 1.3937% (0.59 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 10.49 +/- 0.79 0.002% * 0.6139% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 11.08 +/- 0.51 0.002% * 0.5555% (0.24 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 GLN 17 11.61 +/- 0.46 0.001% * 0.2330% (0.10 0.02 0.02) = 0.000% QB LYS+ 66 - QB GLU- 15 11.97 +/- 0.63 0.001% * 0.2615% (0.11 0.02 0.02) = 0.000% HB VAL 41 - QB GLU- 15 13.37 +/- 1.81 0.001% * 0.1586% (0.07 0.02 0.02) = 0.000% HB VAL 41 - HB3 PRO 68 15.15 +/- 1.02 0.000% * 0.3546% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 19.87 +/- 1.16 0.000% * 1.2752% (0.54 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 68 16.44 +/- 1.27 0.000% * 0.2194% (0.09 0.02 0.02) = 0.000% HB VAL 41 - HB2 GLN 17 15.38 +/- 1.29 0.000% * 0.1413% (0.06 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 19.61 +/- 1.23 0.000% * 0.5705% (0.24 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 19.10 +/- 0.76 0.000% * 0.3893% (0.17 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 23.02 +/- 0.77 0.000% * 0.9767% (0.42 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB GLU- 15 17.41 +/- 1.47 0.000% * 0.0981% (0.04 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 22.59 +/- 0.69 0.000% * 0.5083% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 22.80 +/- 0.65 0.000% * 0.4369% (0.19 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 PRO 68 20.81 +/- 1.14 0.000% * 0.2194% (0.09 0.02 0.02) = 0.000% HG12 ILE 103 - QB GLU- 15 20.04 +/- 1.34 0.000% * 0.0981% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 GLN 17 20.78 +/- 0.70 0.000% * 0.0874% (0.04 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 GLN 17 21.43 +/- 0.78 0.000% * 0.0874% (0.04 0.02 0.02) = 0.000% Distance limit 2.46 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 2.37 +/- 0.15 99.677% * 99.4311% (0.19 2.96 34.64) = 99.999% kept HA PRO 68 - QB GLU- 15 7.31 +/- 1.56 0.279% * 0.3008% (0.08 0.02 0.02) = 0.001% HA PRO 68 - HB2 GLN 17 9.61 +/- 1.89 0.044% * 0.2680% (0.07 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2305 (8.27, 2.01, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.241, support = 5.47, residual support = 51.2: HN VAL 18 - HB2 GLN 17 2.33 +/- 0.07 99.503% * 97.9601% (0.24 5.47 51.22) = 99.999% kept HN SER 13 - QB GLU- 15 6.40 +/- 0.99 0.407% * 0.0897% (0.06 0.02 0.02) = 0.000% HN VAL 18 - QB GLU- 15 8.08 +/- 0.36 0.063% * 0.4018% (0.27 0.02 0.02) = 0.000% HN VAL 18 - HB3 PRO 68 10.52 +/- 1.97 0.019% * 0.8982% (0.61 0.02 0.02) = 0.000% HN SER 13 - HB3 PRO 68 15.39 +/- 2.91 0.003% * 0.2004% (0.14 0.02 0.02) = 0.000% HN SER 13 - HB2 GLN 17 12.77 +/- 0.59 0.004% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 15 15.59 +/- 1.12 0.001% * 0.0897% (0.06 0.02 0.02) = 0.000% HN GLU- 29 - HB2 GLN 17 17.79 +/- 0.46 0.001% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - HB3 PRO 68 22.39 +/- 0.89 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2306 (8.28, 4.42, 54.38 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.47, residual support = 51.2: O HN VAL 18 - HA GLN 17 2.56 +/- 0.03 99.999% * 99.7203% (0.84 5.47 51.22) = 100.000% kept HN GLU- 29 - HA GLN 17 18.25 +/- 0.45 0.001% * 0.2124% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 17 24.21 +/- 0.46 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 2307 (0.38, 4.42, 54.38 ppm): 4 chemical-shift based assignments, quality = 0.684, support = 0.0199, residual support = 1.22: T QB ALA 64 - HA GLN 17 3.83 +/- 0.26 99.484% * 34.7258% (0.69 0.02 1.22) = 99.633% kept T QG1 VAL 42 - HA GLN 17 9.40 +/- 0.52 0.497% * 24.6072% (0.49 0.02 0.02) = 0.353% T QB ALA 47 - HA GLN 17 16.79 +/- 0.59 0.015% * 30.6625% (0.61 0.02 0.02) = 0.013% HG2 LYS+ 112 - HA GLN 17 20.65 +/- 0.84 0.004% * 10.0045% (0.20 0.02 0.02) = 0.001% Distance limit 3.10 A violated in 19 structures by 0.74 A, eliminated. Peak unassigned. Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 78.7: O HN VAL 18 - HB VAL 18 2.64 +/- 0.26 99.997% * 99.6934% (0.84 4.99 78.71) = 100.000% kept HN GLU- 29 - HB VAL 18 15.92 +/- 0.53 0.003% * 0.2328% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HB VAL 18 20.08 +/- 0.73 0.001% * 0.0738% (0.15 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2309 (2.84, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.501, support = 0.75, residual support = 3.25: T HB2 PHE 72 - HA VAL 18 2.67 +/- 0.49 98.540% * 33.0475% (0.49 0.75 3.11) = 97.108% kept HA ALA 64 - HA VAL 18 5.77 +/- 0.16 1.458% * 66.5494% (0.98 0.75 7.96) = 2.892% kept T HB3 ASN 35 - HA VAL 18 17.15 +/- 0.60 0.002% * 0.4031% (0.22 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2310 (8.94, 4.00, 62.64 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.84, residual support = 22.6: O HN ILE 19 - HA VAL 18 2.25 +/- 0.03 99.014% * 98.8362% (0.73 4.84 22.64) = 99.995% kept HN LEU 73 - HA VAL 18 4.98 +/- 0.34 0.924% * 0.5193% (0.92 0.02 0.02) = 0.005% HN VAL 42 - HA VAL 18 7.82 +/- 0.48 0.061% * 0.5193% (0.92 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 18 17.80 +/- 0.39 0.000% * 0.1252% (0.22 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 2311 (1.46, 0.86, 22.91 ppm): 11 chemical-shift based assignments, quality = 0.55, support = 0.0187, residual support = 0.0187: HG LEU 73 - QG1 VAL 18 5.04 +/- 0.72 65.228% * 8.7275% (0.61 0.02 0.02) = 80.802% kept QB ALA 61 - QG1 VAL 18 6.16 +/- 0.65 25.319% * 2.2202% (0.15 0.02 0.02) = 7.979% kept HG LEU 67 - QG1 VAL 18 9.19 +/- 1.06 2.362% * 14.3572% (1.00 0.02 0.02) = 4.813% kept HB3 LEU 67 - QG1 VAL 18 8.33 +/- 0.87 3.570% * 3.5880% (0.25 0.02 0.02) = 1.818% HG LEU 40 - QG1 VAL 18 10.70 +/- 1.39 0.879% * 14.2618% (0.99 0.02 0.02) = 1.779% QG LYS+ 66 - QG1 VAL 18 9.75 +/- 0.45 1.203% * 5.9156% (0.41 0.02 0.02) = 1.010% HB3 LEU 40 - QG1 VAL 18 10.60 +/- 1.14 0.824% * 6.4511% (0.45 0.02 0.02) = 0.755% HB3 LEU 115 - QG1 VAL 18 12.47 +/- 0.74 0.289% * 14.2618% (0.99 0.02 0.02) = 0.586% HG LEU 115 - QG1 VAL 18 13.59 +/- 1.16 0.178% * 9.8840% (0.69 0.02 0.02) = 0.250% QB ALA 120 - QG1 VAL 18 14.38 +/- 0.42 0.114% * 9.8840% (0.69 0.02 0.02) = 0.160% HG2 LYS+ 102 - QG1 VAL 18 17.80 +/- 1.41 0.033% * 10.4487% (0.73 0.02 0.02) = 0.049% Distance limit 2.96 A violated in 20 structures by 1.69 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 = 9.38: T QB ALA 34 - QG1 VAL 41 1.89 +/- 0.13 99.903% * 94.2977% (0.49 2.96 9.38) = 100.000% kept QG2 ILE 56 - QG2 VAL 18 7.75 +/- 0.27 0.024% * 0.3091% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 VAL 41 7.74 +/- 0.61 0.024% * 0.2295% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 9.86 +/- 0.60 0.006% * 0.6073% (0.46 0.02 0.02) = 0.000% T QB ALA 34 - QG2 VAL 18 9.78 +/- 0.46 0.006% * 0.4874% (0.37 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 11.97 +/- 0.59 0.002% * 0.8364% (0.64 0.02 0.02) = 0.000% QG2 THR 23 - QG1 VAL 41 13.34 +/- 0.21 0.001% * 1.0944% (0.84 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 12.89 +/- 0.24 0.001% * 0.7947% (0.61 0.02 0.02) = 0.000% QB ALA 34 - QD2 LEU 104 8.04 +/- 0.65 0.023% * 0.0343% (0.03 0.02 0.02) = 0.000% QB ALA 88 - QG1 VAL 41 11.90 +/- 0.26 0.002% * 0.3267% (0.25 0.02 0.02) = 0.000% T QG2 ILE 56 - QG1 VAL 41 12.82 +/- 0.47 0.001% * 0.4044% (0.31 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 18 14.66 +/- 0.48 0.001% * 0.2497% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD2 LEU 104 10.25 +/- 1.21 0.005% * 0.0123% (0.01 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 104 11.85 +/- 0.37 0.002% * 0.0175% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 VAL 18 18.08 +/- 0.70 0.000% * 0.1754% (0.13 0.02 0.02) = 0.000% QG2 THR 77 - QD2 LEU 104 15.21 +/- 0.34 0.000% * 0.0427% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - QD2 LEU 104 13.89 +/- 0.42 0.001% * 0.0217% (0.02 0.02 0.02) = 0.000% QG2 THR 23 - QD2 LEU 104 18.75 +/- 0.59 0.000% * 0.0588% (0.04 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 2313 (1.82, 0.76, 22.78 ppm): 30 chemical-shift based assignments, quality = 0.835, support = 3.55, residual support = 68.4: O T HB VAL 41 - QG1 VAL 41 2.14 +/- 0.01 85.912% * 92.8551% (0.84 3.55 68.45) = 99.990% kept QB LYS+ 102 - QD2 LEU 104 3.16 +/- 0.54 12.156% * 0.0281% (0.04 0.02 0.29) = 0.004% HB2 LEU 71 - QG1 VAL 41 5.31 +/- 0.65 0.497% * 0.4301% (0.69 0.02 0.75) = 0.003% HB3 GLN 17 - QG2 VAL 18 4.88 +/- 0.49 0.695% * 0.0947% (0.15 0.02 51.22) = 0.001% QB LYS+ 65 - QG2 VAL 18 6.41 +/- 0.74 0.183% * 0.3475% (0.55 0.02 0.02) = 0.001% HG12 ILE 103 - QG1 VAL 41 6.57 +/- 0.63 0.125% * 0.4301% (0.69 0.02 0.02) = 0.001% QB LYS+ 102 - QG1 VAL 41 7.21 +/- 0.67 0.066% * 0.5230% (0.84 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 18 8.49 +/- 0.75 0.027% * 0.4618% (0.74 0.02 0.02) = 0.000% HB2 LEU 71 - QG2 VAL 18 8.60 +/- 0.56 0.023% * 0.3287% (0.52 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 104 5.79 +/- 0.43 0.250% * 0.0231% (0.04 0.02 37.63) = 0.000% T HB VAL 41 - QG2 VAL 18 10.85 +/- 0.94 0.006% * 0.3997% (0.64 0.02 0.02) = 0.000% QB LYS+ 66 - QG1 VAL 41 11.62 +/- 0.37 0.003% * 0.6043% (0.97 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 18 12.27 +/- 0.47 0.002% * 0.4691% (0.75 0.02 0.02) = 0.000% T HB VAL 41 - QD2 LEU 104 8.09 +/- 1.08 0.039% * 0.0281% (0.04 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 13.37 +/- 0.25 0.001% * 0.4547% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 14.91 +/- 0.80 0.001% * 0.3287% (0.52 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 17.23 +/- 0.35 0.000% * 0.6138% (0.98 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 18 14.88 +/- 1.30 0.001% * 0.1967% (0.31 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 16.65 +/- 0.55 0.000% * 0.3997% (0.64 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 18 14.89 +/- 0.36 0.001% * 0.1967% (0.31 0.02 0.02) = 0.000% HG LEU 123 - QG1 VAL 41 16.04 +/- 0.87 0.001% * 0.2574% (0.41 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 14.21 +/- 0.60 0.001% * 0.1239% (0.20 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 104 12.21 +/- 0.65 0.003% * 0.0325% (0.05 0.02 0.02) = 0.000% HB2 LEU 71 - QD2 LEU 104 12.00 +/- 0.85 0.003% * 0.0231% (0.04 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 41 20.92 +/- 0.36 0.000% * 0.2574% (0.41 0.02 0.02) = 0.000% HG LEU 123 - QD2 LEU 104 13.65 +/- 0.54 0.001% * 0.0138% (0.02 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 104 15.45 +/- 0.55 0.001% * 0.0244% (0.04 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 104 17.98 +/- 0.31 0.000% * 0.0330% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 104 21.69 +/- 0.39 0.000% * 0.0138% (0.02 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 19.52 +/- 0.78 0.000% * 0.0067% (0.01 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 2314 (1.49, 0.75, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.931, support = 0.0199, residual support = 1.23: HB2 LYS+ 74 - QG2 VAL 18 3.68 +/- 1.11 72.594% * 10.4543% (0.99 0.02 0.99) = 80.502% kept HG2 LYS+ 65 - QG2 VAL 18 5.82 +/- 1.46 17.940% * 8.0608% (0.76 0.02 0.02) = 15.340% kept HB3 LEU 40 - QG1 VAL 41 5.00 +/- 0.15 6.622% * 4.8891% (0.46 0.02 12.53) = 3.434% kept QG2 THR 26 - QG2 VAL 18 8.70 +/- 0.53 0.238% * 8.8101% (0.84 0.02 0.02) = 0.222% HB3 LEU 40 - QD2 LEU 104 7.06 +/- 0.95 1.556% * 0.9830% (0.09 0.02 0.02) = 0.162% QG2 THR 26 - QG1 VAL 41 9.40 +/- 0.32 0.148% * 6.7329% (0.64 0.02 0.02) = 0.105% HD2 LYS+ 121 - QD2 LEU 104 8.44 +/- 1.02 0.448% * 1.1133% (0.11 0.02 0.02) = 0.053% QD LYS+ 66 - QG2 VAL 18 9.80 +/- 0.81 0.151% * 3.2555% (0.31 0.02 0.02) = 0.052% HB3 LEU 40 - QG2 VAL 18 11.43 +/- 1.16 0.062% * 6.3975% (0.61 0.02 0.02) = 0.042% HB2 LYS+ 74 - QG1 VAL 41 12.11 +/- 0.59 0.032% * 7.9895% (0.76 0.02 0.02) = 0.027% HD2 LYS+ 121 - QG1 VAL 41 12.94 +/- 0.91 0.025% * 5.5370% (0.52 0.02 0.02) = 0.015% HG LEU 115 - QG2 VAL 18 13.21 +/- 1.04 0.022% * 3.9586% (0.38 0.02 0.02) = 0.009% HG2 LYS+ 65 - QG1 VAL 41 14.95 +/- 0.55 0.010% * 6.1603% (0.58 0.02 0.02) = 0.006% QB ALA 120 - QG2 VAL 18 14.03 +/- 0.74 0.015% * 3.9586% (0.38 0.02 0.02) = 0.006% HD2 LYS+ 121 - QG2 VAL 18 15.93 +/- 0.76 0.007% * 7.2452% (0.69 0.02 0.02) = 0.005% QB ALA 120 - QG1 VAL 41 13.99 +/- 0.42 0.013% * 3.0253% (0.29 0.02 0.02) = 0.004% QB ALA 120 - QD2 LEU 104 10.86 +/- 0.28 0.062% * 0.6083% (0.06 0.02 0.02) = 0.004% QD LYS+ 66 - QG1 VAL 41 13.87 +/- 0.43 0.014% * 2.4879% (0.24 0.02 0.02) = 0.004% HG LEU 115 - QG1 VAL 41 16.66 +/- 1.19 0.005% * 3.0253% (0.29 0.02 0.02) = 0.002% QG2 THR 26 - QD2 LEU 104 15.33 +/- 0.70 0.008% * 1.3538% (0.13 0.02 0.02) = 0.001% QD LYS+ 66 - QD2 LEU 104 14.37 +/- 0.76 0.012% * 0.5002% (0.05 0.02 0.02) = 0.001% HB2 LYS+ 74 - QD2 LEU 104 17.44 +/- 0.91 0.004% * 1.6064% (0.15 0.02 0.02) = 0.001% HG LEU 115 - QD2 LEU 104 15.32 +/- 0.78 0.008% * 0.6083% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 65 - QD2 LEU 104 17.90 +/- 0.51 0.003% * 1.2386% (0.12 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 8 structures by 0.27 A, eliminated. Peak unassigned. Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.855, support = 0.0197, residual support = 0.0197: T HA ALA 61 - QG2 VAL 18 4.08 +/- 0.63 97.807% * 17.8607% (0.87 0.02 0.02) = 98.616% kept HD2 PRO 68 - QG2 VAL 18 10.18 +/- 0.80 0.497% * 20.1827% (0.98 0.02 0.02) = 0.566% HD2 PRO 68 - QG1 VAL 41 11.15 +/- 1.10 0.483% * 15.4242% (0.75 0.02 0.02) = 0.421% HD3 PRO 58 - QG2 VAL 18 10.05 +/- 0.42 0.509% * 4.0748% (0.20 0.02 0.02) = 0.117% HA VAL 24 - QG1 VAL 41 11.64 +/- 0.26 0.250% * 7.6594% (0.37 0.02 0.02) = 0.108% HA VAL 24 - QG2 VAL 18 13.22 +/- 0.54 0.121% * 10.0224% (0.49 0.02 0.02) = 0.068% T HA ALA 61 - QG1 VAL 41 13.82 +/- 0.28 0.084% * 13.6497% (0.66 0.02 0.02) = 0.065% HD2 PRO 68 - QD2 LEU 104 13.11 +/- 1.23 0.163% * 3.1013% (0.15 0.02 0.02) = 0.029% HA ALA 61 - QD2 LEU 104 16.84 +/- 0.55 0.027% * 2.7445% (0.13 0.02 0.02) = 0.004% HD3 PRO 58 - QG1 VAL 41 17.65 +/- 0.46 0.021% * 3.1141% (0.15 0.02 0.02) = 0.004% HA VAL 24 - QD2 LEU 104 17.52 +/- 0.69 0.023% * 1.5401% (0.07 0.02 0.02) = 0.002% HD3 PRO 58 - QD2 LEU 104 18.57 +/- 0.40 0.015% * 0.6261% (0.03 0.02 0.02) = 0.001% Distance limit 2.91 A violated in 18 structures by 1.19 A, eliminated. Peak unassigned. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 3.78, residual support = 68.4: O T HA VAL 41 - QG1 VAL 41 2.80 +/- 0.22 99.350% * 97.7260% (0.65 3.78 68.45) = 99.998% kept HA PHE 45 - QG2 VAL 18 8.07 +/- 0.63 0.223% * 0.6087% (0.76 0.02 0.02) = 0.001% T HA VAL 41 - QG2 VAL 18 9.40 +/- 0.64 0.091% * 0.3947% (0.49 0.02 0.02) = 0.000% HA PHE 45 - QG1 VAL 41 12.20 +/- 0.26 0.017% * 0.7966% (1.00 0.02 0.02) = 0.000% HA HIS 122 - QG1 VAL 41 11.17 +/- 0.73 0.032% * 0.2220% (0.28 0.02 0.02) = 0.000% T HA VAL 41 - QD2 LEU 104 8.72 +/- 0.61 0.142% * 0.0277% (0.03 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 18 13.39 +/- 0.92 0.010% * 0.1696% (0.21 0.02 0.02) = 0.000% HA HIS 122 - QD2 LEU 104 8.76 +/- 0.66 0.132% * 0.0119% (0.01 0.02 0.02) = 0.000% HA PHE 45 - QD2 LEU 104 15.76 +/- 0.43 0.004% * 0.0428% (0.05 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2317 (7.29, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.986, support = 0.0197, residual support = 0.0197: QD PHE 60 - QG1 VAL 18 4.29 +/- 0.41 97.163% * 36.4324% (1.00 0.02 0.02) = 98.576% kept HN LYS+ 66 - QG1 VAL 18 8.70 +/- 0.40 1.520% * 25.0257% (0.69 0.02 0.02) = 1.059% QE PHE 59 - QG1 VAL 18 9.04 +/- 0.89 1.209% * 8.1111% (0.22 0.02 0.02) = 0.273% HN LYS+ 81 - QG1 VAL 18 13.66 +/- 0.47 0.109% * 30.4309% (0.84 0.02 0.02) = 0.092% Distance limit 3.10 A violated in 20 structures by 1.19 A, eliminated. Peak unassigned. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.49, residual support = 78.7: HN VAL 18 - QG1 VAL 18 3.62 +/- 0.20 99.964% * 99.8233% (0.92 5.49 78.71) = 100.000% kept HN SER 13 - QG1 VAL 18 13.99 +/- 1.04 0.036% * 0.1767% (0.45 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.07 A, kept. Peak 2319 (8.45, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.309, support = 0.987, residual support = 0.987: HN LYS+ 74 - QG1 VAL 18 3.14 +/- 0.33 99.527% * 88.9045% (0.31 0.99 0.99) = 99.977% kept HN THR 46 - QG1 VAL 18 7.86 +/- 0.39 0.457% * 4.2382% (0.73 0.02 0.02) = 0.022% HN MET 92 - QG1 VAL 18 14.42 +/- 0.42 0.012% * 5.2344% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - QG1 VAL 18 17.51 +/- 0.44 0.004% * 1.6228% (0.28 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.01 A, kept. Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.84, residual support = 22.6: HN ILE 19 - QG1 VAL 18 2.31 +/- 0.36 83.730% * 99.8045% (0.84 4.84 22.64) = 99.981% kept HN LEU 73 - QG1 VAL 18 3.21 +/- 0.80 16.091% * 0.0977% (0.20 0.02 0.02) = 0.019% HN VAL 42 - QG1 VAL 18 6.57 +/- 0.91 0.179% * 0.0977% (0.20 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.01 A, kept. Peak 2321 (7.28, 0.75, 22.78 ppm): 15 chemical-shift based assignments, quality = 0.797, support = 0.0197, residual support = 0.0197: QD PHE 60 - QG2 VAL 18 4.01 +/- 0.45 94.412% * 13.8337% (0.80 0.02 0.02) = 94.997% kept HN LYS+ 66 - QG2 VAL 18 7.47 +/- 0.84 3.027% * 16.9341% (0.98 0.02 0.02) = 3.729% kept QE PHE 59 - QG2 VAL 18 8.98 +/- 1.03 0.831% * 9.7810% (0.57 0.02 0.02) = 0.591% QD PHE 60 - QG1 VAL 41 11.09 +/- 0.35 0.251% * 10.5721% (0.61 0.02 0.02) = 0.193% HN PHE 59 - QG2 VAL 18 9.45 +/- 0.53 0.591% * 3.8463% (0.22 0.02 0.02) = 0.165% QE PHE 59 - QG1 VAL 41 11.14 +/- 0.46 0.244% * 7.4749% (0.43 0.02 0.02) = 0.133% HN LYS+ 66 - QG1 VAL 41 12.84 +/- 0.28 0.105% * 12.9415% (0.75 0.02 0.02) = 0.099% QE PHE 59 - QD2 LEU 104 10.72 +/- 0.33 0.312% * 1.5030% (0.09 0.02 0.02) = 0.034% HN LYS+ 81 - QG2 VAL 18 15.24 +/- 0.73 0.039% * 7.7455% (0.45 0.02 0.02) = 0.022% HN LYS+ 81 - QG1 VAL 41 16.29 +/- 0.51 0.025% * 5.9193% (0.34 0.02 0.02) = 0.011% QD PHE 60 - QD2 LEU 104 13.88 +/- 0.41 0.065% * 2.1257% (0.12 0.02 0.02) = 0.010% HN LYS+ 66 - QD2 LEU 104 14.69 +/- 0.65 0.048% * 2.6021% (0.15 0.02 0.02) = 0.009% HN PHE 59 - QG1 VAL 41 16.40 +/- 0.40 0.024% * 2.9394% (0.17 0.02 0.02) = 0.005% HN PHE 59 - QD2 LEU 104 17.12 +/- 0.39 0.019% * 0.5910% (0.03 0.02 0.02) = 0.001% HN LYS+ 81 - QD2 LEU 104 20.68 +/- 0.73 0.006% * 1.1902% (0.07 0.02 0.02) = 0.001% Distance limit 3.16 A violated in 19 structures by 0.85 A, eliminated. Peak unassigned. Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.27, residual support = 78.7: HN VAL 18 - QG2 VAL 18 2.07 +/- 0.48 99.864% * 98.1467% (0.61 5.27 78.71) = 100.000% kept HN GLN 30 - QG1 VAL 41 7.95 +/- 0.20 0.081% * 0.1170% (0.19 0.02 0.02) = 0.000% HN GLU- 29 - QG1 VAL 41 9.54 +/- 0.19 0.026% * 0.3406% (0.55 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 13.71 +/- 0.46 0.004% * 0.4457% (0.73 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 12.38 +/- 0.45 0.006% * 0.2845% (0.46 0.02 0.02) = 0.000% HN GLN 30 - QG2 VAL 18 11.82 +/- 0.47 0.010% * 0.1530% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - QG1 VAL 41 13.54 +/- 0.39 0.003% * 0.1448% (0.24 0.02 0.02) = 0.000% HN ASP- 86 - QG2 VAL 18 16.79 +/- 0.63 0.001% * 0.1894% (0.31 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 16.51 +/- 0.62 0.001% * 0.0685% (0.11 0.02 0.02) = 0.000% HN GLN 30 - QD2 LEU 104 15.26 +/- 0.70 0.002% * 0.0235% (0.04 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 17.48 +/- 0.72 0.001% * 0.0572% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - QD2 LEU 104 16.21 +/- 0.62 0.001% * 0.0291% (0.05 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 1 structures by 0.03 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 3.93, residual support = 68.4: HN VAL 41 - QG1 VAL 41 2.07 +/- 0.15 99.770% * 98.2607% (0.14 3.93 68.45) = 100.000% kept HN VAL 41 - QD2 LEU 104 6.33 +/- 0.63 0.174% * 0.0269% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG1 VAL 41 10.87 +/- 0.33 0.005% * 0.7316% (0.20 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 104 7.56 +/- 0.05 0.046% * 0.0393% (0.01 0.02 0.02) = 0.000% HN VAL 41 - QG2 VAL 18 11.41 +/- 0.63 0.004% * 0.3824% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - QG2 VAL 18 14.70 +/- 0.55 0.001% * 0.5591% (0.15 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2325 (6.61, 0.60, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 5.37, residual support = 87.3: HN VAL 83 - QG1 VAL 83 2.48 +/- 0.19 99.964% * 98.5444% (0.36 5.37 87.33) = 100.000% kept HE22 GLN 30 - QG1 VAL 83 10.01 +/- 0.80 0.032% * 0.1766% (0.17 0.02 0.02) = 0.000% HN CYS 50 - QG1 VAL 83 15.59 +/- 0.58 0.002% * 0.7739% (0.75 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 83 15.48 +/- 0.57 0.002% * 0.5051% (0.49 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2326 (1.09, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 1.22, residual support = 3.02: T QG2 VAL 24 - QG1 VAL 83 1.81 +/- 0.20 70.414% * 43.6327% (0.46 1.13 3.02) = 65.819% kept QG1 VAL 24 - QG1 VAL 83 2.41 +/- 0.70 29.586% * 53.9289% (0.46 1.39 3.02) = 34.181% kept T QG1 VAL 107 - QG1 VAL 83 14.46 +/- 0.38 0.000% * 1.2789% (0.75 0.02 0.02) = 0.000% T HG LEU 63 - QG1 VAL 83 17.38 +/- 0.83 0.000% * 0.5533% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG1 VAL 83 22.81 +/- 0.99 0.000% * 0.6061% (0.36 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2327 (10.23, 0.60, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2328 (2.36, 4.18, 60.49 ppm): 6 chemical-shift based assignments, quality = 0.616, support = 0.0195, residual support = 0.0195: HB3 PHE 97 - HA ILE 19 16.44 +/- 0.53 13.474% * 25.4758% (0.92 0.02 0.02) = 37.906% kept QG GLU- 79 - HA ILE 19 12.65 +/- 0.89 63.526% * 4.2582% (0.15 0.02 0.02) = 29.872% kept HB2 PRO 58 - HA ILE 19 18.51 +/- 0.67 6.727% * 25.4758% (0.92 0.02 0.02) = 18.926% kept HB2 GLU- 100 - HA ILE 19 21.54 +/- 0.51 2.690% * 18.9570% (0.69 0.02 0.02) = 5.631% kept T HG3 GLU- 25 - HA ILE 19 16.61 +/- 0.39 12.566% * 3.7349% (0.14 0.02 0.02) = 5.183% kept HB2 GLN 116 - HA ILE 19 25.25 +/- 0.50 1.017% * 22.0984% (0.80 0.02 0.02) = 2.482% Distance limit 3.82 A violated in 20 structures by 7.89 A, eliminated. Peak unassigned. Peak 2330 (8.72, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.04, residual support = 25.4: O HN ALA 20 - HA ILE 19 2.29 +/- 0.07 99.997% * 99.7479% (0.73 5.04 25.43) = 100.000% kept HN PHE 45 - HA ILE 19 13.10 +/- 0.32 0.003% * 0.1681% (0.31 0.02 0.02) = 0.000% HN ALA 110 - HA ILE 19 21.62 +/- 0.36 0.000% * 0.0840% (0.15 0.02 0.02) = 0.000% Distance limit 2.65 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 = 6.55, residual support = 169.7: O HN ILE 19 - HA ILE 19 2.88 +/- 0.02 99.394% * 99.6234% (0.98 6.55 169.75) = 99.999% kept HN LEU 73 - HA ILE 19 6.85 +/- 0.22 0.563% * 0.1883% (0.61 0.02 5.32) = 0.001% HN VAL 42 - HA ILE 19 10.52 +/- 0.40 0.043% * 0.1883% (0.61 0.02 0.02) = 0.000% Distance limit 3.64 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 = 5.32: HA LEU 73 - HB ILE 19 2.87 +/- 0.24 100.000% *100.0000% (0.95 2.00 5.32) = 100.000% kept Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2333 (8.94, 2.00, 37.78 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.77, residual support = 169.7: O HN ILE 19 - HB ILE 19 2.12 +/- 0.09 99.358% * 98.8299% (0.65 5.77 169.75) = 99.997% kept HN LEU 73 - HB ILE 19 5.04 +/- 0.33 0.609% * 0.5114% (0.97 0.02 5.32) = 0.003% HN VAL 42 - HB ILE 19 8.13 +/- 0.41 0.033% * 0.5114% (0.97 0.02 0.02) = 0.000% HN LYS+ 106 - HB ILE 19 19.01 +/- 0.36 0.000% * 0.1473% (0.28 0.02 0.02) = 0.000% Distance limit 3.27 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 = 169.7: O HG13 ILE 19 - QG2 ILE 19 3.03 +/- 0.05 98.027% * 93.0197% (0.28 4.89 169.75) = 99.983% kept QB ALA 34 - QG2 ILE 19 7.18 +/- 0.46 0.612% * 1.3551% (0.99 0.02 0.02) = 0.009% QG2 THR 23 - QG2 ILE 19 7.70 +/- 0.16 0.366% * 1.0448% (0.76 0.02 0.02) = 0.004% HG2 LYS+ 74 - QG2 ILE 19 6.85 +/- 0.41 0.788% * 0.1850% (0.14 0.02 8.15) = 0.002% QG2 THR 39 - QG2 ILE 19 8.91 +/- 0.41 0.157% * 0.8292% (0.61 0.02 0.02) = 0.001% QG2 ILE 56 - QG2 ILE 19 11.71 +/- 0.29 0.030% * 1.3401% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 ILE 19 15.36 +/- 0.56 0.006% * 1.1859% (0.87 0.02 0.02) = 0.000% QB ALA 91 - QG2 ILE 19 15.26 +/- 0.46 0.006% * 0.8292% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - QG2 ILE 19 15.09 +/- 0.92 0.007% * 0.2109% (0.15 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.946, support = 5.44, residual support = 169.7: O HG12 ILE 19 - QG2 ILE 19 2.95 +/- 0.05 83.482% * 97.3379% (0.95 5.44 169.75) = 99.962% kept HG LEU 73 - QG2 ILE 19 4.23 +/- 0.56 12.325% * 0.1990% (0.53 0.02 5.32) = 0.030% HB3 LYS+ 74 - QG2 ILE 19 5.00 +/- 0.35 3.830% * 0.1419% (0.38 0.02 8.15) = 0.007% HG LEU 80 - QG2 ILE 19 8.57 +/- 0.70 0.159% * 0.3748% (0.99 0.02 0.02) = 0.001% QB ALA 61 - QG2 ILE 19 10.37 +/- 0.53 0.046% * 0.3707% (0.98 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 ILE 19 9.67 +/- 0.67 0.073% * 0.2141% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 ILE 19 11.21 +/- 0.72 0.030% * 0.3391% (0.90 0.02 0.02) = 0.000% T QB LEU 98 - QG2 ILE 19 10.78 +/- 0.59 0.037% * 0.0662% (0.18 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 ILE 19 13.73 +/- 0.34 0.008% * 0.2746% (0.73 0.02 0.02) = 0.000% QB ALA 110 - QG2 ILE 19 14.83 +/- 0.33 0.005% * 0.3707% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 ILE 19 17.95 +/- 1.04 0.002% * 0.1555% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 ILE 19 19.15 +/- 0.86 0.001% * 0.1555% (0.41 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2336 (2.01, 0.69, 16.64 ppm): 9 chemical-shift based assignments, quality = 0.782, support = 4.81, residual support = 164.8: O HB ILE 19 - QG2 ILE 19 2.13 +/- 0.00 79.286% * 86.3674% (0.80 4.89 169.75) = 96.780% kept HG3 GLN 30 - QG2 ILE 19 3.12 +/- 0.91 20.628% * 11.0438% (0.22 2.25 14.73) = 3.220% kept HB2 GLN 17 - QG2 ILE 19 7.44 +/- 0.18 0.044% * 0.4070% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 19 8.12 +/- 0.50 0.029% * 0.4070% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 19 9.61 +/- 0.48 0.010% * 0.4400% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 ILE 19 13.23 +/- 1.28 0.002% * 0.2496% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 ILE 19 14.27 +/- 0.58 0.001% * 0.3202% (0.73 0.02 0.02) = 0.000% QB GLU- 114 - QG2 ILE 19 17.51 +/- 0.58 0.000% * 0.3825% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 19 20.88 +/- 0.48 0.000% * 0.3825% (0.87 0.02 0.02) = 0.000% Distance limit 2.73 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 = 14.7: HG2 GLN 30 - QG2 ILE 19 3.45 +/- 0.24 99.752% * 96.5712% (0.65 2.13 14.73) = 99.999% kept HB3 ASN 28 - QG2 ILE 19 9.84 +/- 0.29 0.198% * 0.5750% (0.41 0.02 0.02) = 0.001% HB3 HIS 122 - QG2 ILE 19 15.83 +/- 0.80 0.012% * 1.2132% (0.87 0.02 0.02) = 0.000% QE LYS+ 121 - QG2 ILE 19 17.90 +/- 0.91 0.006% * 1.3956% (1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QG2 ILE 19 13.46 +/- 0.42 0.032% * 0.2450% (0.18 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2338 (4.18, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.74, residual support = 169.7: O HA ILE 19 - QG2 ILE 19 2.78 +/- 0.12 99.930% * 99.1424% (0.92 5.74 169.75) = 100.000% kept HA GLU- 25 - QG2 ILE 19 9.56 +/- 0.19 0.062% * 0.3739% (1.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 ILE 19 15.15 +/- 0.41 0.004% * 0.2569% (0.69 0.02 0.02) = 0.000% HA SER 82 - QG2 ILE 19 15.17 +/- 0.47 0.004% * 0.2268% (0.61 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2339 (8.73, 0.69, 16.64 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.68, residual support = 25.4: HN ALA 20 - QG2 ILE 19 2.57 +/- 0.35 99.970% * 97.9093% (0.31 3.68 25.43) = 100.000% kept HN PHE 45 - QG2 ILE 19 10.46 +/- 0.49 0.029% * 1.2517% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QG2 ILE 19 18.09 +/- 0.38 0.001% * 0.8390% (0.49 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2340 (8.94, 0.69, 16.64 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.72, residual support = 169.7: HN ILE 19 - QG2 ILE 19 3.41 +/- 0.12 91.150% * 98.8209% (0.65 5.72 169.75) = 99.949% kept HN LEU 73 - QG2 ILE 19 5.13 +/- 0.45 8.307% * 0.5153% (0.97 0.02 5.32) = 0.047% HN VAL 42 - QG2 ILE 19 8.07 +/- 0.45 0.537% * 0.5153% (0.97 0.02 0.02) = 0.003% HN LYS+ 106 - QG2 ILE 19 16.80 +/- 0.45 0.006% * 0.1485% (0.28 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.389, support = 0.0194, residual support = 0.0194: QD2 LEU 67 - HG13 ILE 19 11.56 +/- 1.91 9.215% * 39.2581% (0.69 0.02 0.02) = 40.780% kept QD1 LEU 40 - HG13 ILE 19 11.95 +/- 0.60 7.292% * 23.4959% (0.41 0.02 0.02) = 19.314% kept QD2 LEU 67 - HG LEU 71 9.49 +/- 1.57 29.467% * 5.6275% (0.10 0.02 0.02) = 18.693% kept QD1 LEU 40 - HG LEU 71 8.63 +/- 0.30 47.961% * 3.3680% (0.06 0.02 0.02) = 18.209% kept QG2 ILE 119 - HG13 ILE 19 17.41 +/- 0.57 0.687% * 15.8904% (0.28 0.02 0.02) = 1.231% QD1 ILE 103 - HG13 ILE 19 16.39 +/- 0.76 1.027% * 8.8183% (0.15 0.02 0.02) = 1.021% QD1 ILE 103 - HG LEU 71 13.53 +/- 0.71 3.205% * 1.2641% (0.02 0.02 0.02) = 0.457% QG2 ILE 119 - HG LEU 71 15.94 +/- 0.72 1.146% * 2.2778% (0.04 0.02 0.02) = 0.294% Distance limit 3.05 A violated in 20 structures by 4.50 A, eliminated. Peak unassigned. Peak 2342 (8.94, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 5.77, residual support = 169.7: HN ILE 19 - HG13 ILE 19 3.48 +/- 0.25 82.446% * 98.6166% (0.65 5.77 169.75) = 99.981% kept HN LEU 73 - HG13 ILE 19 7.31 +/- 0.45 1.038% * 0.5101% (0.97 0.02 5.32) = 0.007% HN ILE 19 - HG LEU 71 5.02 +/- 0.41 9.932% * 0.0490% (0.09 0.02 0.02) = 0.006% HN LEU 73 - HG LEU 71 5.98 +/- 0.46 3.770% * 0.0731% (0.14 0.02 0.02) = 0.003% HN VAL 42 - HG LEU 71 6.37 +/- 0.53 2.655% * 0.0731% (0.14 0.02 2.28) = 0.002% HN VAL 42 - HG13 ILE 19 10.07 +/- 0.76 0.153% * 0.5101% (0.97 0.02 0.02) = 0.001% HN LYS+ 106 - HG13 ILE 19 21.16 +/- 0.54 0.002% * 0.1469% (0.28 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 71 18.05 +/- 0.58 0.005% * 0.0211% (0.04 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2343 (6.66, 0.69, 16.64 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 2.13, residual support = 14.7: HE22 GLN 30 - QG2 ILE 19 3.20 +/- 0.47 99.714% * 97.3475% (0.41 2.13 14.73) = 99.998% kept QE PHE 45 - QG2 ILE 19 9.01 +/- 0.49 0.263% * 0.4390% (0.20 0.02 0.02) = 0.001% HD22 ASN 69 - QG2 ILE 19 13.81 +/- 0.71 0.024% * 2.2135% (1.00 0.02 0.02) = 0.001% Distance limit 4.04 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 = 2.03, residual support = 14.7: HE21 GLN 30 - QG2 ILE 19 3.04 +/- 0.72 99.645% * 97.4366% (1.00 2.03 14.73) = 99.997% kept HD1 TRP 27 - QG2 ILE 19 8.72 +/- 0.24 0.326% * 0.8366% (0.87 0.02 0.02) = 0.003% QD PHE 59 - QG2 ILE 19 13.23 +/- 0.64 0.026% * 0.8366% (0.87 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 ILE 19 20.44 +/- 0.46 0.002% * 0.8903% (0.92 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2345 (6.61, 0.74, 12.33 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 2.25, residual support = 14.7: HE22 GLN 30 - QD1 ILE 19 4.08 +/- 0.13 99.911% * 93.9980% (0.25 2.25 14.73) = 99.998% kept HN VAL 83 - QD1 ILE 19 14.24 +/- 0.48 0.058% * 1.1446% (0.34 0.02 0.02) = 0.001% HN CYS 50 - QD1 ILE 19 17.42 +/- 0.51 0.017% * 2.6868% (0.80 0.02 0.02) = 0.000% HN TRP 49 - QD1 ILE 19 18.18 +/- 0.57 0.013% * 2.1706% (0.65 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.01 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 18.53 +/- 0.29 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 3.97 A violated in 20 structures by 14.56 A, eliminated. Peak unassigned. Peak 2347 (4.18, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.84, residual support = 25.4: HA ILE 19 - QB ALA 20 3.83 +/- 0.04 99.801% * 98.7237% (0.92 3.84 25.43) = 99.999% kept HA GLU- 25 - QB ALA 20 12.03 +/- 0.18 0.105% * 0.5565% (1.00 0.02 0.02) = 0.001% HA CYS 53 - QB ALA 20 12.99 +/- 0.54 0.069% * 0.3823% (0.69 0.02 0.02) = 0.000% HA SER 82 - QB ALA 20 15.41 +/- 0.62 0.025% * 0.3375% (0.61 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.886, support = 0.0197, residual support = 8.05: QE LYS+ 74 - QB ALA 20 3.71 +/- 0.24 98.173% * 25.4326% (0.90 0.02 8.15) = 98.747% kept HB2 PHE 72 - QB ALA 20 8.00 +/- 0.32 1.116% * 16.0552% (0.57 0.02 0.02) = 0.709% QB CYS 50 - QB ALA 20 9.32 +/- 0.48 0.467% * 26.1780% (0.92 0.02 0.02) = 0.484% HB3 ASP- 78 - QB ALA 20 10.59 +/- 0.61 0.229% * 4.9664% (0.18 0.02 0.02) = 0.045% HB3 ASN 69 - QB ALA 20 16.31 +/- 0.43 0.015% * 27.3678% (0.97 0.02 0.02) = 0.016% Distance limit 3.65 A violated in 2 structures by 0.10 A, kept. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 2.09, residual support = 5.19: HD2 HIS 22 - QB ALA 20 3.27 +/- 0.29 98.150% * 96.4133% (0.92 2.09 5.19) = 99.990% kept HN THR 23 - QB ALA 20 6.51 +/- 0.13 1.720% * 0.5269% (0.53 0.02 0.02) = 0.010% QE PHE 95 - QB ALA 20 11.17 +/- 0.60 0.073% * 0.4875% (0.49 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 20 13.39 +/- 0.28 0.024% * 0.8982% (0.90 0.02 0.02) = 0.000% HD1 TRP 49 - QB ALA 20 14.02 +/- 0.69 0.020% * 0.9927% (0.99 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 20 17.22 +/- 0.75 0.005% * 0.5269% (0.53 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 20 16.33 +/- 0.60 0.007% * 0.1545% (0.15 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 2350 (7.93, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.66, residual support = 13.7: HN CYS 21 - QB ALA 20 3.54 +/- 0.02 99.923% * 99.0740% (0.95 3.66 13.72) = 100.000% kept HN LYS+ 33 - QB ALA 20 12.87 +/- 0.38 0.044% * 0.3475% (0.61 0.02 0.02) = 0.000% HN ILE 89 - QB ALA 20 14.98 +/- 0.62 0.018% * 0.1768% (0.31 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 18.83 +/- 0.48 0.004% * 0.3014% (0.53 0.02 0.02) = 0.000% HN SER 37 - QB ALA 20 16.36 +/- 0.45 0.010% * 0.1003% (0.18 0.02 0.02) = 0.000% Distance limit 3.90 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 = 3.73, residual support = 15.2: O HN ALA 20 - QB ALA 20 2.15 +/- 0.09 99.991% * 97.9390% (0.31 3.73 15.23) = 100.000% kept HN PHE 45 - QB ALA 20 10.31 +/- 0.55 0.009% * 1.2339% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 20 16.85 +/- 0.54 0.000% * 0.8271% (0.49 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2352 (1.84, 3.08, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.439, support = 0.0171, residual support = 0.0171: HB VAL 41 - HB2 CYS 21 10.99 +/- 0.86 26.911% * 9.0526% (0.65 0.02 0.02) = 40.867% kept QB LYS+ 33 - HB2 CYS 21 10.36 +/- 0.64 37.281% * 4.7734% (0.34 0.02 0.02) = 29.853% kept QB LYS+ 81 - HB2 CYS 21 12.05 +/- 0.51 15.402% * 3.1155% (0.22 0.02 0.02) = 8.050% kept HG12 ILE 103 - HB2 CYS 21 15.23 +/- 0.65 3.613% * 11.2053% (0.80 0.02 0.02) = 6.791% kept HB3 GLN 90 - HB2 CYS 21 15.66 +/- 1.54 3.614% * 3.8908% (0.28 0.02 0.02) = 2.359% QB LYS+ 106 - HB2 CYS 21 14.91 +/- 0.56 4.093% * 2.7693% (0.20 0.02 0.02) = 1.901% QB LYS+ 66 - HB2 CYS 21 17.15 +/- 0.47 1.806% * 6.2738% (0.45 0.02 0.02) = 1.900% HB ILE 103 - HB2 CYS 21 17.70 +/- 0.58 1.459% * 7.3624% (0.53 0.02 0.02) = 1.802% HB3 ASP- 105 - HB2 CYS 21 17.44 +/- 0.55 1.639% * 6.2738% (0.45 0.02 0.02) = 1.725% HB3 PRO 52 - HB2 CYS 21 20.37 +/- 0.74 0.658% * 13.7167% (0.98 0.02 0.02) = 1.515% HG2 PRO 93 - HB2 CYS 21 17.19 +/- 0.81 1.884% * 3.1155% (0.22 0.02 0.02) = 0.985% HG3 PRO 68 - HB2 CYS 21 19.92 +/- 0.49 0.724% * 7.9226% (0.57 0.02 0.02) = 0.962% HG2 ARG+ 54 - HB2 CYS 21 20.27 +/- 1.07 0.709% * 6.8115% (0.49 0.02 0.02) = 0.810% HG LEU 123 - HB2 CYS 21 24.65 +/- 0.81 0.208% * 13.7167% (0.98 0.02 0.02) = 0.480% Distance limit 3.82 A violated in 20 structures by 5.18 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.785, support = 1.41, residual support = 3.87: QD1 LEU 73 - HB2 CYS 21 3.47 +/- 0.29 64.146% * 88.9443% (0.80 1.44 3.98) = 97.229% kept QD1 LEU 80 - HB2 CYS 21 4.66 +/- 1.59 27.004% * 5.8145% (0.22 0.34 0.02) = 2.676% kept QD2 LEU 80 - HB2 CYS 21 5.12 +/- 0.72 8.204% * 0.6330% (0.41 0.02 0.02) = 0.089% QG2 VAL 41 - HB2 CYS 21 7.92 +/- 0.47 0.440% * 0.5779% (0.38 0.02 0.02) = 0.004% QD1 LEU 63 - HB2 CYS 21 11.97 +/- 0.63 0.041% * 1.2329% (0.80 0.02 0.02) = 0.001% QD2 LEU 98 - HB2 CYS 21 9.62 +/- 0.62 0.135% * 0.3428% (0.22 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 CYS 21 13.41 +/- 0.70 0.020% * 1.4214% (0.92 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 CYS 21 17.47 +/- 0.56 0.004% * 0.6903% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 CYS 21 16.28 +/- 0.73 0.006% * 0.3428% (0.22 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2354 (4.60, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.77, residual support = 28.7: O T HA CYS 21 - HB2 CYS 21 2.90 +/- 0.18 99.990% * 97.7670% (0.92 2.77 28.68) = 100.000% kept HA CYS 50 - HB2 CYS 21 15.56 +/- 0.79 0.005% * 0.4334% (0.57 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 CYS 21 18.37 +/- 0.71 0.002% * 0.7503% (0.98 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 18.00 +/- 0.78 0.002% * 0.5850% (0.76 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 17.95 +/- 0.82 0.002% * 0.4643% (0.61 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.757, support = 2.91, residual support = 5.34: HD2 HIS 22 - HB2 CYS 21 5.08 +/- 0.59 33.413% * 72.4577% (0.92 3.43 6.30) = 58.243% kept HN THR 23 - HB2 CYS 21 4.35 +/- 0.39 66.385% * 26.1460% (0.53 2.17 4.01) = 41.756% kept QE PHE 95 - HB2 CYS 21 12.98 +/- 0.90 0.111% * 0.2225% (0.49 0.02 0.02) = 0.001% HD21 ASN 35 - HB2 CYS 21 15.20 +/- 1.08 0.042% * 0.2405% (0.53 0.02 0.02) = 0.000% HN LEU 67 - HB2 CYS 21 16.55 +/- 0.50 0.024% * 0.4099% (0.90 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 CYS 21 17.43 +/- 0.80 0.018% * 0.4530% (0.99 0.02 0.02) = 0.000% QD PHE 55 - HB2 CYS 21 20.47 +/- 0.89 0.007% * 0.0705% (0.15 0.02 0.02) = 0.000% Distance limit 4.14 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 = 3.4, residual support = 28.7: O HN CYS 21 - HB2 CYS 21 2.42 +/- 0.34 99.972% * 99.0034% (0.95 3.40 28.68) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 11.15 +/- 0.60 0.021% * 0.3739% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HB2 CYS 21 13.49 +/- 0.46 0.005% * 0.1903% (0.31 0.02 0.02) = 0.000% HN SER 37 - HB2 CYS 21 15.83 +/- 0.62 0.002% * 0.1080% (0.18 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 21.52 +/- 0.56 0.000% * 0.3244% (0.53 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2358 (1.84, 2.60, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.295, support = 0.0178, residual support = 0.0178: QB LYS+ 33 - HB3 CYS 21 9.89 +/- 0.59 48.171% * 4.7734% (0.23 0.02 0.02) = 40.242% kept HB VAL 41 - HB3 CYS 21 11.36 +/- 1.03 22.306% * 9.0526% (0.44 0.02 0.02) = 35.339% kept QB LYS+ 81 - HB3 CYS 21 12.18 +/- 0.48 14.751% * 3.1155% (0.15 0.02 0.02) = 8.043% kept HG12 ILE 103 - HB3 CYS 21 15.81 +/- 0.63 2.867% * 11.2053% (0.55 0.02 0.02) = 5.622% kept HB3 GLN 90 - HB3 CYS 21 16.39 +/- 1.42 2.622% * 3.8908% (0.19 0.02 0.02) = 1.786% HB ILE 103 - HB3 CYS 21 18.31 +/- 0.56 1.188% * 7.3624% (0.36 0.02 0.02) = 1.531% QB LYS+ 106 - HB3 CYS 21 15.79 +/- 0.61 2.947% * 2.7693% (0.14 0.02 0.02) = 1.428% QB LYS+ 66 - HB3 CYS 21 18.19 +/- 0.51 1.244% * 6.2738% (0.31 0.02 0.02) = 1.366% HB3 ASP- 105 - HB3 CYS 21 18.50 +/- 0.47 1.132% * 6.2738% (0.31 0.02 0.02) = 1.243% HB3 PRO 52 - HB3 CYS 21 21.73 +/- 0.60 0.441% * 13.7167% (0.67 0.02 0.02) = 1.060% HG3 PRO 68 - HB3 CYS 21 20.69 +/- 0.64 0.571% * 7.9226% (0.39 0.02 0.02) = 0.792% HG2 PRO 93 - HB3 CYS 21 18.59 +/- 0.66 1.139% * 3.1155% (0.15 0.02 0.02) = 0.621% HG2 ARG+ 54 - HB3 CYS 21 21.64 +/- 0.91 0.467% * 6.8115% (0.33 0.02 0.02) = 0.557% HG LEU 123 - HB3 CYS 21 25.88 +/- 0.82 0.154% * 13.7167% (0.67 0.02 0.02) = 0.370% Distance limit 3.90 A violated in 20 structures by 5.02 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 2.24 +/- 0.32 99.891% * 95.4718% (0.60 2.00 2.74) = 99.999% kept HB2 LYS+ 74 - HB3 CYS 21 7.39 +/- 0.45 0.106% * 1.0982% (0.69 0.02 8.09) = 0.001% HB3 LEU 40 - HB3 CYS 21 16.33 +/- 0.85 0.001% * 0.6231% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 CYS 21 17.91 +/- 1.33 0.001% * 0.8813% (0.55 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 CYS 21 20.41 +/- 0.69 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 23.74 +/- 0.63 0.000% * 0.7992% (0.50 0.02 0.02) = 0.000% HG LEU 115 - HB3 CYS 21 22.53 +/- 1.42 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HB3 CYS 21 22.66 +/- 0.37 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% Distance limit 4.11 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 = 0.535, support = 1.4, residual support = 3.88: QD1 LEU 73 - HB3 CYS 21 3.69 +/- 0.32 51.967% * 87.6407% (0.55 1.44 3.98) = 97.311% kept QD2 LEU 80 - HB3 CYS 21 4.83 +/- 0.70 15.330% * 7.4809% (0.28 0.24 0.02) = 2.450% QD1 LEU 80 - HB3 CYS 21 4.61 +/- 1.35 32.127% * 0.3378% (0.15 0.02 0.02) = 0.232% QG2 VAL 41 - HB3 CYS 21 8.28 +/- 0.43 0.401% * 0.5694% (0.26 0.02 0.02) = 0.005% QD2 LEU 98 - HB3 CYS 21 10.00 +/- 0.63 0.128% * 0.3378% (0.15 0.02 0.02) = 0.001% QD1 LEU 63 - HB3 CYS 21 13.09 +/- 0.56 0.025% * 1.2149% (0.55 0.02 0.02) = 0.001% QD2 LEU 63 - HB3 CYS 21 14.45 +/- 0.73 0.014% * 1.4005% (0.63 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 CYS 21 18.68 +/- 0.53 0.003% * 0.6802% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 CYS 21 16.83 +/- 0.82 0.005% * 0.3378% (0.15 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 1 structures by 0.03 A, kept. Peak 2361 (7.93, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.65, support = 3.3, residual support = 28.7: O HN CYS 21 - HB3 CYS 21 3.44 +/- 0.20 99.842% * 98.9752% (0.65 3.30 28.68) = 99.999% kept HN LYS+ 33 - HB3 CYS 21 10.56 +/- 0.49 0.123% * 0.3845% (0.42 0.02 0.02) = 0.000% HN ILE 89 - HB3 CYS 21 14.19 +/- 0.41 0.022% * 0.1957% (0.21 0.02 0.02) = 0.000% HN SER 37 - HB3 CYS 21 15.54 +/- 0.55 0.012% * 0.1110% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HB3 CYS 21 22.86 +/- 0.46 0.001% * 0.3336% (0.36 0.02 0.02) = 0.000% Distance limit 3.81 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 3.79 +/- 0.26 99.612% * 88.5689% (0.52 0.75 1.50) = 99.990% kept HD1 TRP 87 - HB3 CYS 21 10.41 +/- 0.49 0.243% * 2.8534% (0.63 0.02 0.02) = 0.008% HN THR 39 - HB3 CYS 21 15.71 +/- 0.49 0.023% * 2.9240% (0.65 0.02 0.02) = 0.001% HN GLU- 36 - HB3 CYS 21 14.95 +/- 0.57 0.031% * 1.7500% (0.39 0.02 0.02) = 0.001% HE3 TRP 87 - HB3 CYS 21 13.47 +/- 0.46 0.053% * 0.4183% (0.09 0.02 0.02) = 0.000% HN ALA 91 - HB3 CYS 21 16.78 +/- 0.63 0.015% * 1.2708% (0.28 0.02 0.02) = 0.000% HN ALA 61 - HB3 CYS 21 16.65 +/- 0.62 0.016% * 1.0544% (0.23 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 CYS 21 18.54 +/- 1.33 0.009% * 1.1601% (0.26 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.434, support = 2.49, residual support = 4.62: HN THR 23 - HB3 CYS 21 3.47 +/- 0.56 91.322% * 20.2906% (0.36 1.88 4.01) = 73.279% kept HD2 HIS 22 - HB3 CYS 21 5.36 +/- 0.37 8.612% * 78.4573% (0.63 4.15 6.30) = 26.720% kept QE PHE 95 - HB3 CYS 21 14.33 +/- 0.71 0.026% * 0.1995% (0.33 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 CYS 21 14.70 +/- 0.93 0.024% * 0.2156% (0.36 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 17.61 +/- 0.52 0.008% * 0.3676% (0.62 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 18.49 +/- 0.77 0.005% * 0.4062% (0.68 0.02 0.02) = 0.000% QD PHE 55 - HB3 CYS 21 21.79 +/- 0.70 0.002% * 0.0632% (0.11 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 2364 (4.60, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.46, residual support = 28.7: O T HA CYS 21 - HB3 CYS 21 2.39 +/- 0.15 99.998% * 97.4957% (0.63 2.46 28.68) = 100.000% kept HA CYS 50 - HB3 CYS 21 16.86 +/- 0.62 0.001% * 0.4860% (0.39 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 CYS 21 18.71 +/- 0.69 0.000% * 0.8415% (0.67 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 19.06 +/- 0.68 0.000% * 0.6561% (0.52 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 19.22 +/- 0.70 0.000% * 0.5207% (0.42 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.653, support = 3.19, residual support = 30.7: O HD2 HIS 22 - HB2 HIS 22 3.74 +/- 0.08 75.716% * 45.8910% (0.74 2.50 33.46) = 73.033% kept HN THR 23 - HB2 HIS 22 4.52 +/- 0.04 24.256% * 52.8933% (0.42 5.05 23.21) = 26.967% kept HD1 TRP 49 - HB2 HIS 22 16.02 +/- 1.14 0.014% * 0.3944% (0.79 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 17.01 +/- 0.72 0.009% * 0.1937% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HB2 HIS 22 22.32 +/- 0.30 0.002% * 0.3568% (0.72 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 21.21 +/- 0.91 0.002% * 0.2093% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HB2 HIS 22 22.53 +/- 0.77 0.002% * 0.0614% (0.12 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.818, support = 3.54, residual support = 31.8: O HD2 HIS 22 - HB3 HIS 22 3.62 +/- 0.34 62.898% * 73.9184% (0.95 3.11 33.46) = 83.441% kept HN THR 23 - HB3 HIS 22 3.97 +/- 0.16 37.088% * 24.8773% (0.18 5.66 23.21) = 16.559% kept HD1 TRP 49 - HB3 HIS 22 17.51 +/- 1.06 0.006% * 0.4192% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 HIS 22 20.31 +/- 0.91 0.002% * 0.4633% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 HIS 22 17.40 +/- 0.62 0.006% * 0.0774% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 21.87 +/- 0.25 0.001% * 0.2443% (0.49 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2367 (1.30, 3.24, 29.58 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 3.34, residual support = 23.2: QG2 THR 23 - HB3 HIS 22 3.61 +/- 0.16 99.896% * 96.0053% (0.34 3.34 23.21) = 99.998% kept QG2 THR 77 - HB3 HIS 22 11.74 +/- 0.68 0.094% * 1.6701% (0.99 0.02 0.02) = 0.002% QB ALA 88 - HB3 HIS 22 17.75 +/- 0.59 0.007% * 1.2236% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 HIS 22 24.95 +/- 0.44 0.001% * 0.6324% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 HIS 22 24.30 +/- 0.46 0.001% * 0.4685% (0.28 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2368 (7.03, 3.44, 70.99 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.2, residual support = 12.7: HN ALA 47 - HB THR 46 3.86 +/- 0.36 98.584% * 98.4510% (0.38 3.20 12.68) = 99.977% kept QD PHE 95 - HB THR 46 8.05 +/- 0.46 1.416% * 1.5490% (0.95 0.02 0.02) = 0.023% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2369 (8.47, 3.44, 70.99 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.25, residual support = 34.5: O HN THR 46 - HB THR 46 2.96 +/- 0.22 99.685% * 97.9706% (0.87 3.25 34.52) = 99.998% kept HN LYS+ 74 - HB THR 46 8.46 +/- 0.60 0.191% * 0.6814% (0.98 0.02 0.02) = 0.001% HN MET 92 - HB THR 46 9.56 +/- 0.43 0.117% * 0.4775% (0.69 0.02 0.02) = 0.001% HN LYS+ 112 - HB THR 46 15.02 +/- 0.35 0.007% * 0.3657% (0.53 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 30.71 +/- 2.04 0.000% * 0.5048% (0.73 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2370 (1.31, 3.50, 29.58 ppm): 8 chemical-shift based assignments, quality = 0.365, support = 0.0195, residual support = 0.0195: HB3 LEU 80 - HB2 HIS 22 7.95 +/- 1.25 81.779% * 5.4086% (0.20 0.02 0.02) = 59.684% kept QG2 THR 77 - HB2 HIS 22 10.75 +/- 0.86 14.934% * 17.3685% (0.64 0.02 0.02) = 35.000% kept QB ALA 88 - HB2 HIS 22 17.12 +/- 0.78 0.929% * 21.6906% (0.80 0.02 0.02) = 2.719% kept HB2 LEU 31 - HB2 HIS 22 15.75 +/- 0.40 1.716% * 8.1407% (0.30 0.02 0.02) = 1.884% HG2 LYS+ 99 - HB2 HIS 22 24.95 +/- 0.52 0.104% * 15.7506% (0.58 0.02 0.02) = 0.221% HG2 LYS+ 38 - HB2 HIS 22 25.97 +/- 0.43 0.082% * 18.1176% (0.67 0.02 0.02) = 0.201% T HB2 LEU 63 - HB2 HIS 22 19.96 +/- 0.77 0.384% * 3.7987% (0.14 0.02 0.02) = 0.197% HG2 LYS+ 111 - HB2 HIS 22 26.26 +/- 0.83 0.072% * 9.7246% (0.36 0.02 0.02) = 0.095% Distance limit 4.00 A violated in 19 structures by 3.69 A, eliminated. Peak unassigned. Peak 2372 (7.93, 4.63, 51.23 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 13.7: O HN CYS 21 - HA ALA 20 2.22 +/- 0.01 99.997% * 98.8188% (0.95 2.86 13.72) = 100.000% kept HN LYS+ 33 - HA ALA 20 13.89 +/- 0.45 0.002% * 0.4432% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HA ALA 20 16.02 +/- 0.60 0.001% * 0.2256% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 20.85 +/- 0.46 0.000% * 0.3845% (0.53 0.02 0.02) = 0.000% HN SER 37 - HA ALA 20 18.01 +/- 0.52 0.000% * 0.1280% (0.18 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2373 (5.03, 4.63, 51.23 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HA ASP- 76 - HA ALA 20 8.32 +/- 0.31 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.24 A violated in 20 structures by 5.08 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.572, support = 0.0199, residual support = 0.0199: QG GLU- 79 - HA HIS 22 3.94 +/- 0.83 99.540% * 18.5628% (0.57 0.02 0.02) = 99.610% kept HB3 PHE 45 - HA HIS 22 10.95 +/- 0.69 0.386% * 13.7211% (0.42 0.02 0.02) = 0.286% QG GLN 32 - HA HIS 22 14.65 +/- 1.15 0.059% * 27.4474% (0.85 0.02 0.02) = 0.087% HB VAL 107 - HA HIS 22 20.05 +/- 0.69 0.009% * 26.5475% (0.82 0.02 0.02) = 0.013% QE LYS+ 112 - HA HIS 22 21.55 +/- 0.75 0.006% * 13.7211% (0.42 0.02 0.02) = 0.005% Distance limit 3.35 A violated in 14 structures by 0.72 A, eliminated. Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 12 chemical-shift based assignments, quality = 0.56, support = 0.0194, residual support = 0.0194: HB VAL 83 - HA HIS 22 8.71 +/- 0.84 35.585% * 10.9951% (0.76 0.02 0.02) = 63.416% kept T HB2 LEU 73 - HA HIS 22 8.52 +/- 0.70 40.183% * 3.8178% (0.26 0.02 0.02) = 24.865% kept HD2 LYS+ 74 - HA HIS 22 9.45 +/- 0.54 21.806% * 2.4048% (0.17 0.02 0.02) = 8.499% kept HG3 PRO 93 - HA HIS 22 16.99 +/- 0.52 0.672% * 11.4693% (0.79 0.02 0.02) = 1.249% QD LYS+ 65 - HA HIS 22 18.74 +/- 0.90 0.391% * 9.9709% (0.69 0.02 0.02) = 0.632% HB3 MET 92 - HA HIS 22 17.82 +/- 1.39 0.575% * 5.6451% (0.39 0.02 0.02) = 0.526% QD LYS+ 102 - HA HIS 22 22.21 +/- 1.48 0.131% * 13.2516% (0.91 0.02 0.02) = 0.281% QD LYS+ 38 - HA HIS 22 23.35 +/- 0.57 0.096% * 12.6755% (0.87 0.02 0.02) = 0.198% QD LYS+ 106 - HA HIS 22 18.79 +/- 1.94 0.433% * 2.1187% (0.15 0.02 0.02) = 0.149% HB2 LYS+ 121 - HA HIS 22 25.44 +/- 0.69 0.057% * 9.4321% (0.65 0.02 0.02) = 0.087% HD2 LYS+ 111 - HA HIS 22 26.36 +/- 0.65 0.046% * 7.2243% (0.50 0.02 0.02) = 0.054% HB2 LEU 123 - HA HIS 22 29.50 +/- 0.66 0.024% * 10.9951% (0.76 0.02 0.02) = 0.042% Distance limit 3.52 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 2376 (8.91, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.385, support = 0.0198, residual support = 0.0198: HN ILE 19 - HA HIS 22 10.94 +/- 0.12 97.997% * 67.5049% (0.39 0.02 0.02) = 99.026% kept HN LEU 40 - HA HIS 22 20.96 +/- 0.51 2.003% * 32.4951% (0.19 0.02 0.02) = 0.974% Distance limit 3.65 A violated in 20 structures by 7.29 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 = 5.02, residual support = 25.3: O HN VAL 24 - HA THR 23 2.28 +/- 0.06 100.000% *100.0000% (0.64 5.02 25.26) = 100.000% kept Distance limit 3.21 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 = 25.3: HN VAL 24 - HB THR 23 3.14 +/- 0.21 100.000% *100.0000% (0.49 5.39 25.26) = 100.000% kept Distance limit 3.50 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 = 0.726, support = 4.79, residual support = 19.3: HN THR 23 - QG2 THR 23 3.57 +/- 0.10 93.189% * 96.7765% (0.73 4.79 19.35) = 99.981% kept HD2 HIS 22 - QG2 THR 23 6.17 +/- 0.20 3.546% * 0.4255% (0.76 0.02 23.21) = 0.017% HD1 TRP 49 - QB ALA 91 7.60 +/- 1.07 1.529% * 0.0525% (0.09 0.02 0.02) = 0.001% HN LEU 67 - QG2 THR 39 8.70 +/- 0.39 0.463% * 0.1229% (0.22 0.02 0.02) = 0.001% HE3 TRP 27 - QG2 THR 23 8.91 +/- 0.18 0.390% * 0.1240% (0.22 0.02 2.02) = 0.001% QE PHE 95 - QB ALA 91 10.25 +/- 1.18 0.327% * 0.0402% (0.07 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 39 10.51 +/- 0.39 0.150% * 0.0423% (0.08 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 16.39 +/- 0.84 0.011% * 0.4994% (0.90 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 23 16.56 +/- 0.48 0.010% * 0.3825% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 39 10.94 +/- 0.50 0.117% * 0.0276% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 39 13.34 +/- 0.53 0.036% * 0.0852% (0.15 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 23 15.85 +/- 0.67 0.013% * 0.1899% (0.34 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 91 11.57 +/- 1.31 0.143% * 0.0163% (0.03 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 20.73 +/- 0.22 0.002% * 0.5519% (0.99 0.02 0.02) = 0.000% HN THR 23 - QG2 THR 39 15.90 +/- 0.50 0.012% * 0.0900% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - QG2 THR 39 16.17 +/- 0.61 0.011% * 0.0947% (0.17 0.02 0.02) = 0.000% HD2 HIS 22 - QB ALA 91 15.63 +/- 0.95 0.014% * 0.0447% (0.08 0.02 0.02) = 0.000% HN THR 23 - QB ALA 91 15.89 +/- 0.56 0.012% * 0.0425% (0.08 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 23 21.68 +/- 0.60 0.002% * 0.1548% (0.28 0.02 0.02) = 0.000% HE3 TRP 27 - QB ALA 91 15.58 +/- 0.54 0.014% * 0.0130% (0.02 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 91 20.61 +/- 0.99 0.003% * 0.0580% (0.10 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 39 24.32 +/- 0.45 0.001% * 0.1112% (0.20 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 39 20.07 +/- 0.51 0.003% * 0.0345% (0.06 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 91 22.36 +/- 1.23 0.002% * 0.0200% (0.04 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 2381 (2.46, 3.81, 65.84 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 1.84, residual support = 10.8: HB3 ASP- 86 - HA VAL 83 3.33 +/- 0.50 99.879% * 91.4944% (0.34 1.84 10.83) = 99.997% kept HG3 MET 96 - HA VAL 83 11.44 +/- 0.77 0.095% * 2.9229% (1.00 0.02 0.02) = 0.003% HG2 GLU- 29 - HA VAL 83 14.16 +/- 0.54 0.023% * 0.6507% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA VAL 83 20.72 +/- 0.74 0.002% * 2.6982% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HA VAL 83 24.70 +/- 0.77 0.001% * 2.2338% (0.76 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 2382 (2.93, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 2.25, residual support = 10.8: T HB2 ASP- 86 - HA VAL 83 2.59 +/- 0.25 99.950% * 96.7689% (0.98 2.25 10.83) = 100.000% kept HB2 ASN 28 - HA VAL 83 9.85 +/- 0.49 0.039% * 0.7870% (0.90 0.02 1.09) = 0.000% HB2 ASP- 78 - HA VAL 83 13.10 +/- 0.31 0.007% * 0.2440% (0.28 0.02 0.02) = 0.000% HB2 ASN 35 - HA VAL 83 15.73 +/- 0.81 0.002% * 0.6372% (0.73 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 17.09 +/- 1.33 0.002% * 0.7027% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 24.26 +/- 1.01 0.000% * 0.8602% (0.98 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2383 (6.61, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 4.73, residual support = 87.3: O HN VAL 83 - HA VAL 83 2.85 +/- 0.01 99.997% * 98.9836% (0.57 4.73 87.33) = 100.000% kept HN CYS 50 - HA VAL 83 18.41 +/- 0.59 0.001% * 0.7128% (0.97 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 18.19 +/- 0.59 0.002% * 0.3036% (0.41 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2384 (8.31, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.25, residual support = 10.8: HN ASP- 86 - HA VAL 83 3.13 +/- 0.08 99.909% * 97.0740% (0.95 2.25 10.83) = 99.999% kept HN GLU- 29 - HA VAL 83 11.04 +/- 0.41 0.054% * 0.5164% (0.57 0.02 0.02) = 0.000% HN GLN 30 - HA VAL 83 12.12 +/- 0.42 0.031% * 0.8941% (0.98 0.02 0.02) = 0.000% HN LYS+ 99 - HA VAL 83 16.65 +/- 0.63 0.005% * 0.4090% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 22.00 +/- 2.60 0.001% * 0.4799% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 26.32 +/- 2.05 0.000% * 0.6266% (0.69 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2385 (7.74, 3.81, 65.84 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 4.31, residual support = 19.1: HD1 TRP 87 - HA VAL 83 3.54 +/- 0.09 98.977% * 97.6674% (0.73 4.31 19.07) = 99.997% kept HN TRP 27 - HA VAL 83 9.23 +/- 0.42 0.330% * 0.5899% (0.95 0.02 5.60) = 0.002% HE3 TRP 87 - HA VAL 83 8.30 +/- 0.14 0.597% * 0.1734% (0.28 0.02 19.07) = 0.001% HN ALA 91 - HA VAL 83 11.73 +/- 0.56 0.077% * 0.4034% (0.65 0.02 0.02) = 0.000% HN THR 39 - HA VAL 83 19.94 +/- 0.59 0.003% * 0.4766% (0.76 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 83 17.00 +/- 0.99 0.009% * 0.1234% (0.20 0.02 0.02) = 0.000% HN GLU- 36 - HA VAL 83 18.57 +/- 0.66 0.005% * 0.2127% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 83 21.86 +/- 0.61 0.002% * 0.3531% (0.57 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.376, support = 2.03, residual support = 9.08: QD2 LEU 80 - HA VAL 24 2.68 +/- 0.46 58.581% * 71.0281% (0.41 2.19 9.09) = 81.484% kept QD1 LEU 80 - HA VAL 24 3.11 +/- 0.88 41.106% * 22.9930% (0.22 1.31 9.09) = 18.509% kept QD1 LEU 73 - HA VAL 24 6.78 +/- 0.20 0.254% * 1.2620% (0.80 0.02 0.02) = 0.006% QG2 VAL 41 - HA VAL 24 9.60 +/- 0.27 0.031% * 0.5915% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HA VAL 24 10.03 +/- 0.56 0.024% * 0.3509% (0.22 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 24 15.55 +/- 0.49 0.002% * 1.2620% (0.80 0.02 0.02) = 0.000% QD2 LEU 63 - HA VAL 24 17.04 +/- 0.70 0.001% * 1.4549% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 24 17.95 +/- 0.78 0.001% * 0.3509% (0.22 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 24 20.72 +/- 0.32 0.000% * 0.7066% (0.45 0.02 0.02) = 0.000% Distance limit 3.09 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 2.74 +/- 0.32 99.961% * 98.4936% (1.00 3.97 65.60) = 100.000% kept QB GLN 32 - HA VAL 24 10.66 +/- 0.46 0.037% * 0.4920% (0.99 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 20.52 +/- 0.43 0.001% * 0.4306% (0.87 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 24.35 +/- 0.72 0.000% * 0.4306% (0.87 0.02 0.02) = 0.000% HG3 PRO 52 - HA VAL 24 20.04 +/- 0.72 0.001% * 0.0766% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HA VAL 24 25.35 +/- 0.46 0.000% * 0.0766% (0.15 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2388 (2.99, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.0, residual support = 25.7: T HB3 TRP 27 - HA VAL 24 3.33 +/- 0.10 99.977% * 98.1491% (1.00 3.00 25.73) = 100.000% kept QE LYS+ 106 - HA VAL 24 16.68 +/- 1.86 0.009% * 0.4242% (0.65 0.02 0.02) = 0.000% HB2 PHE 97 - HA VAL 24 17.95 +/- 0.36 0.004% * 0.6500% (0.99 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 17.67 +/- 0.40 0.005% * 0.2940% (0.45 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 18.63 +/- 0.41 0.003% * 0.3192% (0.49 0.02 0.02) = 0.000% QE LYS+ 38 - HA VAL 24 20.00 +/- 0.72 0.002% * 0.1635% (0.25 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2389 (9.22, 3.77, 66.14 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.34, residual support = 65.6: O HN VAL 24 - HA VAL 24 2.80 +/- 0.02 100.000% *100.0000% (0.97 4.34 65.60) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2390 (8.79, 3.77, 66.14 ppm): 3 chemical-shift based assignments, quality = 0.841, support = 5.51, residual support = 33.2: O HN GLU- 25 - HA VAL 24 3.62 +/- 0.01 66.488% * 65.7895% (0.92 5.62 38.61) = 79.372% kept HN ASN 28 - HA VAL 24 4.06 +/- 0.10 33.464% * 33.9707% (0.53 5.09 12.45) = 20.627% kept HN ASP- 44 - HA VAL 24 12.15 +/- 0.54 0.048% * 0.2398% (0.95 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.75, 3.77, 66.14 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 3.11, residual support = 25.7: HN TRP 27 - HA VAL 24 3.24 +/- 0.05 99.280% * 94.7814% (0.45 3.11 25.73) = 99.990% kept HD1 TRP 87 - HA VAL 24 7.45 +/- 0.27 0.695% * 1.3483% (0.99 0.02 0.02) = 0.010% HN GLU- 36 - HA VAL 24 16.09 +/- 0.34 0.007% * 1.1800% (0.87 0.02 0.02) = 0.000% HN THR 39 - HA VAL 24 17.93 +/- 0.27 0.004% * 1.3334% (0.98 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 18.41 +/- 1.35 0.003% * 0.9345% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 24 15.31 +/- 0.79 0.009% * 0.2382% (0.18 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 24 20.54 +/- 0.47 0.002% * 0.1841% (0.14 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2392 (1.11, 2.11, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.37, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.11 +/- 0.01 99.991% * 96.9025% (0.98 3.37 65.60) = 100.000% kept HB3 LEU 31 - HB VAL 24 12.11 +/- 0.42 0.003% * 0.3321% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.61 +/- 0.27 0.004% * 0.0794% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 15.52 +/- 1.03 0.001% * 0.1825% (0.31 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 17.12 +/- 0.74 0.000% * 0.2519% (0.43 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.81 +/- 0.82 0.000% * 0.4259% (0.73 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 18.91 +/- 0.87 0.000% * 0.1964% (0.33 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.24 +/- 1.37 0.001% * 0.0470% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 22.92 +/- 1.84 0.000% * 0.3470% (0.59 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 22.67 +/- 0.70 0.000% * 0.3401% (0.58 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 26.34 +/- 0.84 0.000% * 0.3086% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 29.67 +/- 1.41 0.000% * 0.5865% (1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2393 (1.07, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.46, residual support = 65.6: O QG2 VAL 24 - HB VAL 24 2.13 +/- 0.01 99.996% * 97.9930% (1.00 3.46 65.60) = 100.000% kept HG LEU 63 - HB2 PRO 68 11.93 +/- 0.87 0.004% * 0.3293% (0.58 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 22.87 +/- 1.35 0.000% * 0.5566% (0.98 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 17.12 +/- 0.74 0.000% * 0.0748% (0.13 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 21.98 +/- 0.48 0.000% * 0.3352% (0.59 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.81 +/- 0.82 0.000% * 0.1264% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 24.21 +/- 0.97 0.000% * 0.2173% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 28.80 +/- 1.17 0.000% * 0.3674% (0.65 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2394 (0.60, 2.11, 32.16 ppm): 14 chemical-shift based assignments, quality = 0.841, support = 1.78, residual support = 5.44: QG1 VAL 83 - HB VAL 24 3.04 +/- 0.83 66.749% * 41.1031% (0.87 1.50 3.02) = 60.011% kept QD2 LEU 80 - HB VAL 24 3.52 +/- 0.69 32.965% * 55.4571% (0.80 2.19 9.09) = 39.988% kept QD1 LEU 73 - HB VAL 24 8.94 +/- 0.30 0.157% * 0.2597% (0.41 0.02 0.02) = 0.001% QD1 LEU 104 - HB2 PRO 68 13.05 +/- 1.42 0.023% * 0.3607% (0.57 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 PRO 68 11.29 +/- 0.45 0.045% * 0.1536% (0.24 0.02 0.02) = 0.000% QG2 ILE 89 - HB VAL 24 11.28 +/- 1.03 0.030% * 0.1575% (0.25 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 PRO 68 13.56 +/- 0.51 0.015% * 0.1536% (0.24 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 PRO 68 15.49 +/- 0.78 0.007% * 0.2856% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 19.67 +/- 0.86 0.001% * 0.6097% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 24 17.53 +/- 0.82 0.003% * 0.2597% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 20.85 +/- 0.89 0.001% * 0.2993% (0.47 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 21.60 +/- 0.77 0.001% * 0.3242% (0.51 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 22.48 +/- 0.65 0.001% * 0.4828% (0.76 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 PRO 68 20.13 +/- 0.42 0.001% * 0.0932% (0.15 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2395 (3.77, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.877, support = 3.88, residual support = 64.2: O T HA VAL 24 - HB VAL 24 2.74 +/- 0.32 87.620% * 85.3843% (0.90 3.97 65.60) = 97.801% kept O HD2 PRO 68 - HB2 PRO 68 3.89 +/- 0.08 12.376% * 13.5922% (0.10 5.47 34.64) = 2.199% HA LYS+ 38 - HB2 PRO 68 15.78 +/- 1.26 0.004% * 0.2546% (0.53 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.73 +/- 0.57 0.001% * 0.4303% (0.90 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 24.35 +/- 0.72 0.000% * 0.2546% (0.53 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.31 +/- 0.90 0.000% * 0.0840% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 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 = 3.37, residual support = 65.6: O T HB VAL 24 - QG1 VAL 24 2.11 +/- 0.01 99.992% * 97.6818% (0.92 3.37 65.60) = 100.000% kept QB GLN 32 - QG1 VAL 24 10.39 +/- 0.52 0.007% * 0.6059% (0.97 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 19.00 +/- 0.52 0.000% * 0.4061% (0.65 0.02 0.02) = 0.000% HG3 PRO 52 - QG1 VAL 24 17.33 +/- 1.27 0.000% * 0.1938% (0.31 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 22.67 +/- 0.70 0.000% * 0.6223% (0.99 0.02 0.02) = 0.000% HB2 GLU- 14 - QG1 VAL 24 18.40 +/- 0.95 0.000% * 0.1566% (0.25 0.02 0.02) = 0.000% HG2 PRO 58 - QG1 VAL 24 22.70 +/- 1.15 0.000% * 0.1938% (0.31 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 24 24.33 +/- 2.84 0.000% * 0.1398% (0.22 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2397 (8.80, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.469, support = 5.9, residual support = 36.5: HN GLU- 25 - HB VAL 24 3.19 +/- 0.69 64.154% * 70.2944% (0.53 5.85 38.61) = 82.466% kept O HN ASN 69 - HB2 PRO 68 3.69 +/- 0.50 33.822% * 28.3246% (0.20 6.15 26.82) = 17.518% kept HN ASN 28 - HB VAL 24 5.79 +/- 0.15 2.008% * 0.4217% (0.92 0.02 12.45) = 0.015% HN ASP- 44 - HB VAL 24 14.54 +/- 0.81 0.011% * 0.2587% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 15.81 +/- 0.64 0.005% * 0.1530% (0.33 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 22.40 +/- 0.56 0.001% * 0.2495% (0.55 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.97 +/- 0.44 0.000% * 0.1558% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 26.12 +/- 0.84 0.000% * 0.1422% (0.31 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 2398 (9.23, 2.11, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.68, residual support = 65.6: O HN VAL 24 - HB VAL 24 2.43 +/- 0.22 100.000% * 99.7480% (0.38 4.68 65.60) = 100.000% kept HN VAL 24 - HB2 PRO 68 26.25 +/- 0.85 0.000% * 0.2520% (0.22 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2399 (9.23, 1.10, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.09, residual support = 65.6: HN VAL 24 - QG1 VAL 24 2.13 +/- 0.32 100.000% *100.0000% (0.73 4.09 65.60) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2400 (8.80, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.15, residual support = 126.8: O HN GLU- 25 - HB2 GLU- 25 2.42 +/- 0.45 98.863% * 98.5372% (0.41 6.15 126.83) = 99.991% kept HN ASN 28 - HB2 GLU- 25 5.66 +/- 0.15 1.136% * 0.7640% (0.98 0.02 5.04) = 0.009% HN ASP- 44 - HB2 GLU- 25 16.69 +/- 0.49 0.002% * 0.3494% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 24.60 +/- 0.58 0.000% * 0.3494% (0.45 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2401 (8.80, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.402, support = 5.84, residual support = 123.9: O HN GLU- 25 - HB3 GLU- 25 2.92 +/- 0.63 96.389% * 60.9270% (0.41 5.98 126.83) = 97.683% kept HN ASN 28 - HB3 GLU- 25 5.58 +/- 0.18 3.607% * 38.6287% (0.98 1.59 5.04) = 2.317% HN ASP- 44 - HB3 GLU- 25 16.92 +/- 0.50 0.004% * 0.2222% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 24.46 +/- 0.68 0.000% * 0.2222% (0.45 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2402 (8.14, 2.01, 28.95 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 5.26, residual support = 28.2: HN THR 26 - HB3 GLU- 25 3.10 +/- 0.21 99.998% * 98.7462% (0.34 5.26 28.24) = 100.000% kept HN LEU 71 - HB3 GLU- 25 18.38 +/- 0.69 0.002% * 0.8409% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HB3 GLU- 25 31.67 +/- 0.44 0.000% * 0.4130% (0.38 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2403 (8.06, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.259, support = 1.83, residual support = 1.82: HN SER 85 - HA SER 82 3.73 +/- 0.08 97.484% * 87.8378% (0.26 1.83 1.82) = 99.952% kept HN GLN 32 - HA GLU- 25 8.31 +/- 0.24 0.814% * 3.7059% (1.00 0.02 0.02) = 0.035% HN LEU 80 - HA SER 82 7.70 +/- 0.18 1.298% * 0.3705% (0.10 0.02 0.18) = 0.006% HN LEU 80 - HA GLU- 25 10.33 +/- 1.08 0.260% * 1.1438% (0.31 0.02 0.02) = 0.003% HN SER 85 - HA GLU- 25 13.20 +/- 0.45 0.052% * 2.9674% (0.80 0.02 0.02) = 0.002% HN ALA 34 - HA GLU- 25 12.33 +/- 0.14 0.075% * 1.5235% (0.41 0.02 0.02) = 0.001% HN GLN 32 - HA SER 82 17.69 +/- 0.60 0.009% * 1.2005% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HA SER 82 20.65 +/- 0.64 0.004% * 0.4935% (0.13 0.02 0.02) = 0.000% HN CYS 53 - HA SER 82 20.52 +/- 0.52 0.004% * 0.1852% (0.05 0.02 0.02) = 0.000% HN CYS 53 - HA GLU- 25 25.08 +/- 0.55 0.001% * 0.5718% (0.15 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.05 A, kept. Peak 2404 (8.80, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 5.41, residual support = 99.8: O HN GLU- 25 - HA GLU- 25 2.72 +/- 0.01 82.543% * 42.3317% (0.41 5.98 126.83) = 77.842% kept HN ASN 28 - HA GLU- 25 3.53 +/- 0.07 17.418% * 57.1044% (0.98 3.38 5.04) = 22.158% kept HN ASN 28 - HA SER 82 12.11 +/- 0.56 0.011% * 0.1093% (0.32 0.02 0.02) = 0.000% HN GLU- 25 - HA SER 82 10.69 +/- 0.61 0.024% * 0.0459% (0.13 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 25 15.68 +/- 0.60 0.002% * 0.1544% (0.45 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 16.42 +/- 0.48 0.002% * 0.0500% (0.15 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 23.49 +/- 0.48 0.000% * 0.1544% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 28.87 +/- 0.53 0.000% * 0.0500% (0.15 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2405 (7.59, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 0.469, support = 2.41, residual support = 5.2: HD21 ASN 28 - HA GLU- 25 4.30 +/- 0.06 62.808% * 49.4872% (0.61 1.50 5.04) = 66.389% kept HN ALA 84 - HA SER 82 4.75 +/- 0.12 34.911% * 45.0553% (0.20 4.21 5.52) = 33.597% kept HE21 GLN 32 - HA GLU- 25 9.51 +/- 1.88 1.153% * 0.2425% (0.22 0.02 0.02) = 0.006% HN ALA 84 - HA GLU- 25 11.19 +/- 0.49 0.212% * 0.6608% (0.61 0.02 0.02) = 0.003% HZ2 TRP 87 - HA GLU- 25 10.75 +/- 0.41 0.264% * 0.4479% (0.41 0.02 0.02) = 0.003% HD21 ASN 28 - HA SER 82 9.77 +/- 0.56 0.495% * 0.2140% (0.20 0.02 0.02) = 0.002% HZ2 TRP 87 - HA SER 82 11.98 +/- 0.24 0.135% * 0.1451% (0.13 0.02 0.02) = 0.000% HN LEU 63 - HA GLU- 25 24.24 +/- 0.38 0.002% * 1.0798% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 26.76 +/- 0.60 0.001% * 1.0305% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 21.34 +/- 0.48 0.004% * 0.2140% (0.20 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 23.29 +/- 0.56 0.003% * 0.3338% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 26.55 +/- 0.40 0.001% * 0.6608% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HA SER 82 19.52 +/- 2.08 0.009% * 0.0786% (0.07 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 25.24 +/- 0.50 0.002% * 0.3498% (0.32 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.06 A, kept. Peak 2406 (2.92, 4.18, 61.45 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 1.52, residual support = 5.04: HB2 ASN 28 - HA GLU- 25 3.59 +/- 0.09 95.451% * 93.1061% (0.99 1.52 5.04) = 99.983% kept HB2 ASP- 86 - HA SER 82 6.14 +/- 0.31 4.046% * 0.2913% (0.24 0.02 0.02) = 0.013% QE LYS+ 33 - HA GLU- 25 12.00 +/- 1.51 0.092% * 1.2357% (1.00 0.02 0.02) = 0.001% HB2 ASP- 86 - HA GLU- 25 11.27 +/- 0.43 0.104% * 0.8993% (0.73 0.02 0.02) = 0.001% HB2 ASN 35 - HA GLU- 25 12.36 +/- 0.49 0.060% * 0.4648% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HA SER 82 11.60 +/- 0.33 0.086% * 0.2433% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HA SER 82 13.45 +/- 0.65 0.037% * 0.3976% (0.32 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 16.51 +/- 0.90 0.011% * 0.7511% (0.61 0.02 0.02) = 0.000% HB2 ASP- 76 - HA GLU- 25 14.04 +/- 0.70 0.028% * 0.2451% (0.20 0.02 0.02) = 0.000% HB2 ASP- 76 - HA SER 82 11.84 +/- 0.31 0.076% * 0.0794% (0.06 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 24.15 +/- 1.47 0.001% * 1.1432% (0.92 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 20.68 +/- 1.44 0.003% * 0.4003% (0.32 0.02 0.02) = 0.000% HB2 ASN 35 - HA SER 82 20.26 +/- 0.86 0.003% * 0.1506% (0.12 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 26.77 +/- 0.95 0.001% * 0.3703% (0.30 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 25 23.81 +/- 0.87 0.001% * 0.1676% (0.14 0.02 0.02) = 0.000% HB2 ASN 69 - HA SER 82 30.12 +/- 0.85 0.000% * 0.0543% (0.04 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.01 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.306, support = 0.0191, residual support = 4.59: QB ALA 84 - HA SER 82 5.11 +/- 0.10 82.017% * 2.6264% (0.32 0.02 5.52) = 83.009% kept HB2 LEU 31 - HA GLU- 25 8.11 +/- 0.27 5.240% * 2.7903% (0.34 0.02 0.02) = 5.635% kept HB3 LEU 80 - HA SER 82 7.54 +/- 0.43 8.416% * 1.2898% (0.16 0.02 0.18) = 4.183% kept HB3 LEU 80 - HA GLU- 25 9.79 +/- 0.61 1.775% * 3.9817% (0.49 0.02 0.02) = 2.724% kept QB ALA 84 - HA GLU- 25 11.27 +/- 0.43 0.746% * 8.1077% (0.99 0.02 0.02) = 2.331% HB3 LEU 73 - HA GLU- 25 11.21 +/- 0.33 0.751% * 3.3630% (0.41 0.02 0.02) = 0.973% HG LEU 98 - HA GLU- 25 15.64 +/- 1.00 0.109% * 7.7381% (0.95 0.02 0.02) = 0.326% HG3 LYS+ 33 - HA GLU- 25 13.68 +/- 1.56 0.342% * 2.2744% (0.28 0.02 0.02) = 0.300% HB3 ASP- 44 - HA GLU- 25 18.92 +/- 0.57 0.032% * 5.9400% (0.73 0.02 0.02) = 0.074% HG LEU 98 - HA SER 82 17.29 +/- 0.69 0.056% * 2.5067% (0.31 0.02 0.02) = 0.055% HB VAL 42 - HA GLU- 25 17.84 +/- 0.49 0.046% * 2.7903% (0.34 0.02 0.02) = 0.049% HB3 LEU 73 - HA SER 82 15.51 +/- 0.63 0.109% * 1.0894% (0.13 0.02 0.02) = 0.046% HB3 PRO 93 - HA SER 82 18.27 +/- 0.45 0.040% * 2.6440% (0.32 0.02 0.02) = 0.040% HB2 LEU 31 - HA SER 82 15.65 +/- 0.64 0.105% * 0.9039% (0.11 0.02 0.02) = 0.036% HB3 PRO 93 - HA GLU- 25 22.46 +/- 0.53 0.012% * 8.1620% (1.00 0.02 0.02) = 0.036% HG3 LYS+ 106 - HA GLU- 25 21.21 +/- 1.22 0.017% * 5.2918% (0.65 0.02 0.02) = 0.035% HB3 ASP- 44 - HA SER 82 18.52 +/- 0.53 0.037% * 1.9242% (0.24 0.02 0.02) = 0.027% HG3 LYS+ 102 - HA GLU- 25 21.00 +/- 1.27 0.019% * 3.6674% (0.45 0.02 0.02) = 0.026% HG3 LYS+ 106 - HA SER 82 19.05 +/- 1.11 0.033% * 1.7142% (0.21 0.02 0.02) = 0.022% HB2 LEU 63 - HA GLU- 25 22.55 +/- 0.53 0.011% * 4.9615% (0.61 0.02 0.02) = 0.022% QB ALA 124 - HA GLU- 25 27.84 +/- 1.03 0.003% * 7.0957% (0.87 0.02 0.02) = 0.009% HB VAL 42 - HA SER 82 20.64 +/- 0.47 0.019% * 0.9039% (0.11 0.02 0.02) = 0.007% HG3 LYS+ 65 - HA GLU- 25 25.13 +/- 1.00 0.006% * 2.7903% (0.34 0.02 0.02) = 0.006% HG3 LYS+ 102 - HA SER 82 22.39 +/- 1.27 0.013% * 1.1880% (0.15 0.02 0.02) = 0.006% HB2 LEU 63 - HA SER 82 23.53 +/- 0.60 0.009% * 1.6072% (0.20 0.02 0.02) = 0.005% HG2 LYS+ 111 - HA SER 82 22.20 +/- 0.73 0.012% * 0.7368% (0.09 0.02 0.02) = 0.004% HG3 LYS+ 33 - HA SER 82 22.92 +/- 1.48 0.011% * 0.7368% (0.09 0.02 0.02) = 0.003% HG2 LYS+ 111 - HA GLU- 25 28.48 +/- 0.52 0.003% * 2.2744% (0.28 0.02 0.02) = 0.002% HB2 LYS+ 112 - HA GLU- 25 32.15 +/- 0.43 0.001% * 4.3037% (0.53 0.02 0.02) = 0.002% QB ALA 124 - HA SER 82 29.92 +/- 0.66 0.002% * 2.2986% (0.28 0.02 0.02) = 0.002% HB2 LYS+ 112 - HA SER 82 27.49 +/- 0.50 0.003% * 1.3942% (0.17 0.02 0.02) = 0.002% HG3 LYS+ 65 - HA SER 82 28.19 +/- 0.97 0.003% * 0.9039% (0.11 0.02 0.02) = 0.001% Distance limit 3.62 A violated in 20 structures by 1.35 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.503, support = 0.0188, residual support = 0.0188: QG2 VAL 108 - HA SER 82 14.22 +/- 1.03 64.983% * 7.4304% (0.30 0.02 0.02) = 50.802% kept QG2 VAL 108 - HA GLU- 25 19.28 +/- 1.17 10.403% * 22.9376% (0.92 0.02 0.02) = 25.106% kept HB2 LEU 104 - HA GLU- 25 21.55 +/- 0.62 5.623% * 19.8967% (0.80 0.02 0.02) = 11.771% kept QD1 ILE 119 - HA GLU- 25 23.84 +/- 0.32 3.029% * 12.0948% (0.49 0.02 0.02) = 3.854% kept HB2 LEU 104 - HA SER 82 22.89 +/- 0.64 3.855% * 6.4453% (0.26 0.02 0.02) = 2.614% kept HG LEU 63 - HA GLU- 25 23.41 +/- 1.27 3.580% * 5.5320% (0.22 0.02 0.02) = 2.084% QD1 ILE 119 - HA SER 82 23.01 +/- 0.39 3.718% * 3.9180% (0.16 0.02 0.02) = 1.533% HG3 LYS+ 112 - HA GLU- 25 31.29 +/- 0.70 0.605% * 15.0711% (0.61 0.02 0.02) = 0.959% HG3 LYS+ 112 - HA SER 82 26.97 +/- 0.90 1.491% * 4.8821% (0.20 0.02 0.02) = 0.766% HG LEU 63 - HA SER 82 24.28 +/- 0.62 2.714% * 1.7920% (0.07 0.02 0.02) = 0.512% Distance limit 4.01 A violated in 20 structures by 9.49 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.245, support = 1.88, residual support = 8.75: HB2 GLU- 29 - HA THR 26 2.57 +/- 0.69 91.554% * 19.4309% (0.22 1.29 1.89) = 73.970% kept HB2 GLU- 25 - HA THR 26 4.56 +/- 0.49 8.424% * 74.3142% (0.31 3.57 28.24) = 26.029% kept HB3 ASP- 76 - HA THR 26 14.16 +/- 0.58 0.007% * 1.2108% (0.90 0.02 0.02) = 0.000% HB2 MET 96 - HA THR 26 15.09 +/- 0.29 0.004% * 1.2108% (0.90 0.02 0.02) = 0.000% QG GLN 17 - HA THR 26 14.20 +/- 1.33 0.008% * 0.5550% (0.41 0.02 0.02) = 0.000% HG2 GLU- 100 - HA THR 26 19.38 +/- 1.09 0.001% * 1.2771% (0.95 0.02 0.02) = 0.000% HB VAL 70 - HA THR 26 17.80 +/- 0.54 0.002% * 0.6572% (0.49 0.02 0.02) = 0.000% HB2 ASP- 105 - HA THR 26 23.44 +/- 0.25 0.000% * 0.9274% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HA THR 26 25.35 +/- 1.36 0.000% * 0.4167% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 2410 (8.14, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.4, residual support = 28.5: O HN THR 26 - HA THR 26 2.81 +/- 0.01 99.994% * 98.5057% (0.34 4.40 28.46) = 100.000% kept HN LEU 71 - HA THR 26 14.46 +/- 0.43 0.005% * 1.0022% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HA THR 26 29.65 +/- 0.33 0.000% * 0.4922% (0.38 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.523, support = 1.58, residual support = 4.32: HN GLN 30 - HA THR 26 3.96 +/- 0.16 23.881% * 81.7553% (0.69 1.89 5.64) = 64.593% kept HN GLU- 29 - HA THR 26 3.23 +/- 0.14 76.102% * 14.0630% (0.22 1.00 1.89) = 35.407% kept HN GLU- 14 - HA THR 26 16.21 +/- 2.09 0.007% * 1.2350% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 26 15.47 +/- 0.34 0.006% * 0.7642% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 18.42 +/- 0.42 0.002% * 1.0524% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 22.49 +/- 2.24 0.001% * 1.1300% (0.90 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2412 (7.36, 4.23, 69.37 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 2.25, residual support = 14.0: HN THR 23 - HB THR 26 3.38 +/- 0.12 98.829% * 91.7939% (0.38 2.25 13.97) = 99.972% kept HD2 HIS 22 - HB THR 26 7.14 +/- 0.20 1.150% * 2.1548% (0.99 0.02 0.02) = 0.027% HD21 ASN 35 - HB THR 26 15.12 +/- 0.71 0.013% * 1.4934% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 21.19 +/- 0.77 0.002% * 2.1548% (0.99 0.02 0.02) = 0.000% QE PHE 95 - HB THR 26 18.25 +/- 0.60 0.004% * 0.7416% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 21.40 +/- 0.35 0.002% * 1.6615% (0.76 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2413 (7.74, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 3.37, residual support = 20.1: HN TRP 27 - HB THR 26 3.24 +/- 0.07 99.946% * 97.4836% (0.84 3.37 20.07) = 100.000% kept HD1 TRP 87 - HB THR 26 12.56 +/- 0.29 0.030% * 0.6009% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB THR 26 15.51 +/- 0.23 0.008% * 0.3372% (0.49 0.02 0.02) = 0.000% HN THR 39 - HB THR 26 17.60 +/- 0.33 0.004% * 0.6213% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - HB THR 26 16.35 +/- 0.35 0.006% * 0.1213% (0.18 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 19.65 +/- 0.80 0.002% * 0.3372% (0.49 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 20.80 +/- 0.51 0.001% * 0.2848% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB THR 26 20.96 +/- 1.36 0.001% * 0.2138% (0.31 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.13, 4.23, 69.37 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.05, residual support = 28.5: O HN THR 26 - HB THR 26 1.98 +/- 0.03 100.000% * 99.8101% (0.80 4.05 28.46) = 100.000% kept HN LEU 71 - HB THR 26 15.76 +/- 0.43 0.000% * 0.1899% (0.31 0.02 0.02) = 0.000% Distance limit 3.37 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 2.32 +/- 0.22 99.568% * 81.7100% (0.18 0.75 2.74) = 99.945% kept HA ALA 20 - QG2 THR 26 5.81 +/- 0.25 0.413% * 10.7923% (0.87 0.02 0.02) = 0.055% HA LEU 71 - QG2 THR 26 10.04 +/- 0.39 0.018% * 1.9197% (0.15 0.02 0.02) = 0.000% HA LYS+ 102 - QG2 THR 26 16.83 +/- 0.65 0.001% * 5.5780% (0.45 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.863, support = 0.0192, residual support = 0.0192: HB2 GLU- 14 - QG2 THR 26 11.06 +/- 0.97 68.380% * 18.7520% (0.92 0.02 0.02) = 76.581% kept HG2 MET 11 - QG2 THR 26 17.33 +/- 2.54 7.248% * 19.2160% (0.95 0.02 0.02) = 8.318% kept HB2 PRO 93 - QG2 THR 26 15.53 +/- 0.61 9.397% * 12.3210% (0.61 0.02 0.02) = 6.915% kept HG3 PRO 52 - QG2 THR 26 18.09 +/- 0.58 3.881% * 17.6208% (0.87 0.02 0.02) = 4.084% kept HG2 PRO 58 - QG2 THR 26 20.49 +/- 0.44 1.761% * 17.6208% (0.87 0.02 0.02) = 1.854% HB2 PRO 68 - QG2 THR 26 16.98 +/- 1.06 5.840% * 3.1343% (0.15 0.02 0.02) = 1.093% HB VAL 108 - QG2 THR 26 20.06 +/- 0.85 2.118% * 5.0653% (0.25 0.02 0.02) = 0.641% HB2 ARG+ 54 - QG2 THR 26 21.42 +/- 0.63 1.375% * 6.2698% (0.31 0.02 0.02) = 0.515% Distance limit 3.49 A violated in 20 structures by 7.07 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 = 5.64: T HG2 GLN 30 - QG2 THR 26 3.15 +/- 0.26 99.442% * 95.2595% (0.99 0.75 5.64) = 99.985% kept HB3 ASN 28 - QG2 THR 26 7.60 +/- 0.13 0.554% * 2.4734% (0.97 0.02 0.15) = 0.014% QE LYS+ 121 - QG2 THR 26 19.93 +/- 1.18 0.002% * 1.5545% (0.61 0.02 0.02) = 0.000% HB3 HIS 122 - QG2 THR 26 19.00 +/- 0.71 0.002% * 0.7126% (0.28 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2419 (0.58, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.865, support = 2.08, residual support = 9.91: QD2 LEU 80 - HB3 TRP 27 3.77 +/- 0.56 51.443% * 34.2636% (0.80 1.81 3.50) = 48.988% kept QD1 LEU 73 - HB3 TRP 27 4.10 +/- 0.23 30.129% * 55.5758% (1.00 2.35 17.07) = 46.538% kept QG1 VAL 83 - HB3 TRP 27 4.62 +/- 0.58 18.375% * 8.7588% (0.18 2.12 5.60) = 4.473% kept QD1 LEU 63 - HB3 TRP 27 13.16 +/- 0.51 0.027% * 0.4723% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 14.57 +/- 0.72 0.015% * 0.2674% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 16.03 +/- 0.79 0.008% * 0.2674% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 TRP 27 18.62 +/- 0.36 0.003% * 0.3945% (0.84 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2420 (3.78, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.0, residual support = 25.7: T HA VAL 24 - HB3 TRP 27 3.33 +/- 0.10 99.430% * 98.9044% (0.76 3.00 25.73) = 99.999% kept HA VAL 83 - HB3 TRP 27 8.04 +/- 0.53 0.557% * 0.1168% (0.14 0.02 5.60) = 0.001% T HA LYS+ 38 - HB3 TRP 27 16.80 +/- 0.52 0.006% * 0.8457% (0.98 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 TRP 27 16.82 +/- 0.63 0.006% * 0.1331% (0.15 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2421 (3.77, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 25.7: HA VAL 24 - HB2 TRP 27 2.16 +/- 0.11 99.999% * 99.1878% (0.97 3.00 25.73) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 16.88 +/- 0.50 0.000% * 0.5487% (0.80 0.02 0.02) = 0.000% HA ALA 61 - HB2 TRP 27 18.54 +/- 0.56 0.000% * 0.0927% (0.14 0.02 0.02) = 0.000% HD2 PRO 68 - HB2 TRP 27 21.75 +/- 0.87 0.000% * 0.1709% (0.25 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.835, support = 1.98, residual support = 5.7: QD2 LEU 80 - HB2 TRP 27 3.78 +/- 0.50 46.226% * 38.0927% (0.98 1.94 3.50) = 65.045% kept QG1 VAL 83 - HB2 TRP 27 3.75 +/- 0.46 46.498% * 12.9042% (0.38 1.72 5.60) = 22.164% kept QD1 LEU 73 - HB2 TRP 27 5.09 +/- 0.19 7.246% * 47.7889% (0.90 2.66 17.07) = 12.790% kept QD1 LEU 63 - HB2 TRP 27 14.36 +/- 0.51 0.014% * 0.3592% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 16.49 +/- 0.74 0.006% * 0.3345% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TRP 27 15.72 +/- 0.74 0.009% * 0.1236% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 TRP 27 19.81 +/- 0.35 0.002% * 0.3969% (0.99 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2423 (0.01, 4.13, 56.27 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 2.83, residual support = 18.4: QD1 LEU 31 - HA ASN 28 3.26 +/- 0.27 100.000% *100.0000% (0.76 2.83 18.42) = 100.000% kept Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2424 (4.03, 2.16, 36.74 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 4.95, residual support = 83.0: O T HA GLU- 29 - HG3 GLU- 29 2.87 +/- 0.32 99.885% * 93.7999% (0.22 4.95 83.01) = 99.999% kept T HA LYS+ 33 - HG3 GLU- 29 9.99 +/- 0.45 0.086% * 0.5812% (0.34 0.02 0.02) = 0.001% HB2 SER 37 - HG3 GLU- 29 15.14 +/- 0.85 0.007% * 1.6442% (0.97 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLU- 29 17.66 +/- 0.71 0.003% * 1.1022% (0.65 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLU- 29 13.87 +/- 0.91 0.010% * 0.2629% (0.15 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLU- 29 16.05 +/- 0.94 0.007% * 0.3372% (0.20 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLU- 29 20.64 +/- 1.13 0.001% * 1.1703% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HG3 GLU- 29 31.20 +/- 0.73 0.000% * 1.1022% (0.65 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.33, residual support = 95.0: O HD1 TRP 27 - HB2 TRP 27 2.63 +/- 0.02 99.850% * 98.3937% (0.98 3.33 95.03) = 99.999% kept HE21 GLN 30 - HB2 TRP 27 8.95 +/- 1.48 0.149% * 0.5559% (0.92 0.02 0.02) = 0.001% QD PHE 59 - HB2 TRP 27 18.24 +/- 0.56 0.001% * 0.5902% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 24.03 +/- 0.60 0.000% * 0.4602% (0.76 0.02 0.02) = 0.000% Distance limit 3.85 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 = 5.27, residual support = 95.0: O HN TRP 27 - HB2 TRP 27 2.15 +/- 0.06 99.934% * 98.1972% (0.76 5.27 95.03) = 100.000% kept HD1 TRP 87 - HB2 TRP 27 7.50 +/- 0.22 0.058% * 0.4500% (0.92 0.02 6.24) = 0.000% HN GLU- 36 - HB2 TRP 27 14.25 +/- 0.38 0.001% * 0.2760% (0.57 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 TRP 27 11.29 +/- 0.34 0.005% * 0.0660% (0.14 0.02 6.24) = 0.000% HN THR 39 - HB2 TRP 27 15.87 +/- 0.34 0.001% * 0.4612% (0.95 0.02 0.02) = 0.000% HN ALA 91 - HB2 TRP 27 15.80 +/- 0.77 0.001% * 0.2004% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 TRP 27 16.90 +/- 1.30 0.000% * 0.1830% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 27 19.35 +/- 0.53 0.000% * 0.1663% (0.34 0.02 0.02) = 0.000% Distance limit 3.27 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 = 39.5: HN ASN 28 - HB2 TRP 27 2.72 +/- 0.13 96.231% * 99.5397% (0.92 5.29 39.50) = 99.998% kept HN GLU- 25 - HB2 TRP 27 4.71 +/- 0.09 3.743% * 0.0628% (0.15 0.02 0.27) = 0.002% HN ASP- 44 - HB2 TRP 27 10.87 +/- 0.59 0.026% * 0.0713% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB2 TRP 27 20.37 +/- 0.37 0.001% * 0.3262% (0.80 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.785, support = 3.94, residual support = 85.9: O HE3 TRP 27 - HB3 TRP 27 3.12 +/- 0.15 87.270% * 55.6152% (0.76 4.09 95.03) = 90.194% kept HN THR 23 - HB3 TRP 27 4.38 +/- 0.24 12.189% * 43.2908% (0.98 2.48 2.02) = 9.805% kept HD2 HIS 22 - HB3 TRP 27 7.48 +/- 0.58 0.526% * 0.0792% (0.22 0.02 0.02) = 0.001% QE PHE 95 - HB3 TRP 27 14.37 +/- 0.64 0.010% * 0.3524% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 18.65 +/- 0.33 0.002% * 0.2442% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 TRP 27 18.34 +/- 0.63 0.002% * 0.1213% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 21.86 +/- 0.57 0.001% * 0.2970% (0.84 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 2429 (7.19, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.75, residual support = 95.0: O HD1 TRP 27 - HB3 TRP 27 3.50 +/- 0.10 96.751% * 98.5699% (0.98 3.75 95.03) = 99.983% kept HE21 GLN 30 - HB3 TRP 27 7.93 +/- 1.65 3.240% * 0.4949% (0.92 0.02 0.02) = 0.017% QD PHE 59 - HB3 TRP 27 16.90 +/- 0.59 0.008% * 0.5255% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 22.84 +/- 0.57 0.001% * 0.4097% (0.76 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2430 (7.74, 2.99, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.56, residual support = 95.0: O HN TRP 27 - HB3 TRP 27 2.85 +/- 0.10 99.674% * 98.2884% (0.76 5.56 95.03) = 99.999% kept HD1 TRP 87 - HB3 TRP 27 7.62 +/- 0.31 0.278% * 0.4273% (0.92 0.02 6.24) = 0.001% HE3 TRP 87 - HB3 TRP 27 11.06 +/- 0.39 0.030% * 0.0626% (0.14 0.02 6.24) = 0.000% HN THR 39 - HB3 TRP 27 15.56 +/- 0.35 0.004% * 0.4378% (0.95 0.02 0.02) = 0.000% HN GLU- 36 - HB3 TRP 27 14.51 +/- 0.37 0.006% * 0.2620% (0.57 0.02 0.02) = 0.000% HN ALA 91 - HB3 TRP 27 15.16 +/- 0.76 0.005% * 0.1903% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 TRP 27 16.87 +/- 1.32 0.003% * 0.1737% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB3 TRP 27 17.66 +/- 0.52 0.002% * 0.1579% (0.34 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2431 (8.82, 2.99, 30.32 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 5.76, residual support = 39.5: HN ASN 28 - HB3 TRP 27 4.04 +/- 0.07 99.991% * 99.4704% (0.65 5.76 39.50) = 100.000% kept HN ASN 69 - HB3 TRP 27 19.20 +/- 0.37 0.009% * 0.5296% (0.99 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 7 structures by 0.27 A, kept. Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 3.8, residual support = 18.4: HN LEU 31 - HA ASN 28 3.05 +/- 0.08 99.940% * 95.4050% (0.22 3.80 18.42) = 99.999% kept HN LYS+ 38 - HA ASN 28 12.36 +/- 0.35 0.023% * 2.2080% (0.98 0.02 0.02) = 0.001% HN SER 37 - HA ASN 28 11.42 +/- 0.27 0.036% * 0.3945% (0.18 0.02 0.02) = 0.000% HN ASP- 62 - HA ASN 28 21.86 +/- 0.66 0.001% * 0.6263% (0.28 0.02 0.02) = 0.000% HN ARG+ 54 - HA ASN 28 25.26 +/- 0.84 0.000% * 1.3663% (0.61 0.02 0.02) = 0.000% Distance limit 4.06 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 = 4.64, residual support = 7.65: HN GLN 30 - HA ASN 28 3.92 +/- 0.08 98.543% * 93.6809% (0.18 4.64 7.65) = 99.990% kept HN ASN 35 - HA ASN 28 8.06 +/- 0.30 1.358% * 0.5136% (0.22 0.02 0.02) = 0.008% HN LYS+ 99 - HA ASN 28 12.92 +/- 0.54 0.079% * 2.1294% (0.92 0.02 0.02) = 0.002% HE1 HIS 122 - HA ASN 28 19.34 +/- 2.52 0.009% * 2.0010% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HA ASN 28 19.17 +/- 2.23 0.010% * 1.6751% (0.73 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.01 A, kept. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.78, residual support = 75.5: O HN ASN 28 - HB2 ASN 28 2.88 +/- 0.07 99.944% * 99.2040% (0.65 5.78 75.48) = 100.000% kept HN ASN 28 - HB2 ASN 35 10.22 +/- 0.55 0.053% * 0.1067% (0.20 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 16.47 +/- 0.78 0.003% * 0.1635% (0.31 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 21.27 +/- 0.60 0.001% * 0.5257% (0.99 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2435 (6.96, 2.73, 38.30 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.24, residual support = 75.5: O HD22 ASN 28 - HB3 ASN 28 3.03 +/- 0.09 99.995% * 99.8431% (0.98 3.24 75.48) = 100.000% kept QE PHE 72 - HB3 ASN 28 15.97 +/- 0.61 0.005% * 0.1569% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.871, support = 0.02, residual support = 73.2: O HD21 ASN 28 - HB3 ASN 28 3.87 +/- 0.05 97.305% * 29.3147% (0.87 0.02 75.48) = 96.973% kept HZ2 TRP 87 - HB3 ASN 28 7.21 +/- 0.68 2.676% * 33.1258% (0.98 0.02 0.02) = 3.014% kept QE PHE 60 - HB3 ASN 28 16.83 +/- 1.06 0.015% * 23.2140% (0.69 0.02 0.02) = 0.012% HN LEU 63 - HB3 ASN 28 22.49 +/- 0.66 0.003% * 8.4269% (0.25 0.02 0.02) = 0.001% HN ILE 56 - HB3 ASN 28 26.08 +/- 0.93 0.001% * 5.9185% (0.18 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 15 structures by 0.35 A, eliminated. Peak unassigned. Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.517, support = 5.23, residual support = 27.4: HN GLU- 29 - HB3 ASN 28 3.94 +/- 0.06 87.313% * 45.5661% (0.45 5.57 30.73) = 85.630% kept HN GLN 30 - HB3 ASN 28 5.45 +/- 0.07 12.506% * 53.3826% (0.92 3.17 7.65) = 14.369% kept HN ASP- 86 - HB3 ASN 28 11.85 +/- 0.54 0.125% * 0.3165% (0.87 0.02 0.02) = 0.001% HN LYS+ 99 - HB3 ASN 28 14.10 +/- 0.78 0.046% * 0.2066% (0.57 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 20.85 +/- 2.30 0.006% * 0.2922% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 21.44 +/- 2.54 0.004% * 0.2360% (0.65 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.03 A, kept. Peak 2438 (8.81, 2.73, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.93, residual support = 75.5: O HN ASN 28 - HB3 ASN 28 3.49 +/- 0.02 98.647% * 99.5891% (0.92 5.93 75.48) = 99.999% kept HN GLU- 25 - HB3 ASN 28 7.16 +/- 0.06 1.328% * 0.0561% (0.15 0.02 5.04) = 0.001% HN ASP- 44 - HB3 ASN 28 14.38 +/- 0.98 0.022% * 0.0637% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB3 ASN 28 20.90 +/- 0.72 0.002% * 0.2911% (0.80 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.365, support = 0.0195, residual support = 7.45: HN GLN 30 - HB2 ASN 28 4.77 +/- 0.09 94.993% * 7.8959% (0.38 0.02 7.65) = 97.319% kept HN GLN 30 - HB2 ASN 35 8.43 +/- 0.48 3.331% * 2.4562% (0.12 0.02 0.02) = 1.062% HN LYS+ 99 - HB2 ASN 35 10.02 +/- 0.48 1.172% * 6.5298% (0.31 0.02 0.02) = 0.993% HN LYS+ 99 - HB2 ASN 28 15.49 +/- 0.71 0.085% * 20.9915% (1.00 0.02 0.02) = 0.233% HN ASP- 86 - HB2 ASN 28 12.75 +/- 0.44 0.269% * 6.4934% (0.31 0.02 0.02) = 0.227% HN GLU- 14 - HB2 ASN 28 20.09 +/- 2.31 0.024% * 19.9013% (0.95 0.02 0.02) = 0.063% HE1 HIS 122 - HB2 ASN 35 18.78 +/- 2.82 0.038% * 6.5298% (0.31 0.02 0.02) = 0.032% HE1 HIS 122 - HB2 ASN 28 22.29 +/- 2.51 0.011% * 20.9915% (1.00 0.02 0.02) = 0.031% HN GLU- 14 - HB2 ASN 35 19.06 +/- 2.35 0.039% * 6.1907% (0.29 0.02 0.02) = 0.031% HN ASP- 86 - HB2 ASN 35 17.75 +/- 0.77 0.038% * 2.0199% (0.10 0.02 0.02) = 0.010% Distance limit 3.24 A violated in 20 structures by 1.53 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.595, support = 0.0196, residual support = 74.1: O HD21 ASN 28 - HB2 ASN 28 4.09 +/- 0.03 98.035% * 19.8518% (0.61 0.02 75.48) = 98.110% kept HZ2 TRP 87 - HB2 ASN 28 8.67 +/- 0.53 1.188% * 26.2082% (0.80 0.02 0.02) = 1.570% HZ2 TRP 87 - HB2 ASN 35 9.97 +/- 0.66 0.508% * 8.1526% (0.25 0.02 0.02) = 0.209% HD21 ASN 28 - HB2 ASN 35 11.32 +/- 0.64 0.233% * 6.1753% (0.19 0.02 0.02) = 0.073% QE PHE 60 - HB2 ASN 28 16.95 +/- 0.89 0.021% * 30.2136% (0.92 0.02 0.02) = 0.032% QE PHE 60 - HB2 ASN 35 17.73 +/- 0.72 0.016% * 9.3986% (0.29 0.02 0.02) = 0.007% Distance limit 3.71 A violated in 20 structures by 0.39 A, eliminated. Peak unassigned. Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.486, support = 5.9, residual support = 18.4: O HN GLN 30 - HA GLU- 29 3.55 +/- 0.02 96.729% * 96.4558% (0.49 5.90 18.43) = 99.997% kept HN GLN 30 - HA GLN 32 6.68 +/- 0.14 2.199% * 0.0733% (0.11 0.02 1.58) = 0.002% HN GLN 30 - HA LYS+ 33 7.83 +/- 0.22 0.860% * 0.0897% (0.13 0.02 0.02) = 0.001% HN GLU- 14 - HA LYS+ 33 14.45 +/- 2.39 0.056% * 0.1827% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 12.24 +/- 0.46 0.060% * 0.1452% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 17.23 +/- 2.44 0.013% * 0.6660% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 15.98 +/- 0.55 0.012% * 0.6485% (0.96 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.64 +/- 0.44 0.031% * 0.1779% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.15 +/- 0.38 0.011% * 0.2763% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 22.23 +/- 2.50 0.002% * 0.6660% (0.99 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 18.31 +/- 2.39 0.009% * 0.1492% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 19.59 +/- 2.38 0.004% * 0.1827% (0.27 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 20.28 +/- 2.71 0.004% * 0.1492% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.45 +/- 0.53 0.007% * 0.0619% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.98 +/- 0.43 0.002% * 0.0758% (0.11 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 20 structures by 0.37 A, eliminated. Peak unassigned. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.628, support = 5.65, residual support = 54.2: O HN GLU- 29 - HB2 GLU- 29 2.81 +/- 0.63 73.202% * 30.9601% (0.41 5.63 83.01) = 55.355% kept HN GLN 30 - HB2 GLU- 29 3.35 +/- 0.37 26.784% * 68.2464% (0.90 5.68 18.43) = 44.645% kept HN GLU- 14 - HB2 GLU- 29 15.84 +/- 2.45 0.009% * 0.2236% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLU- 29 16.56 +/- 0.81 0.002% * 0.2236% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 17.56 +/- 0.42 0.002% * 0.1624% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 22.47 +/- 2.42 0.000% * 0.1839% (0.69 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2443 (8.31, 2.15, 30.32 ppm): 12 chemical-shift based assignments, quality = 0.626, support = 5.32, residual support = 54.5: O HN GLU- 29 - HB3 GLU- 29 2.94 +/- 0.61 69.853% * 34.7141% (0.41 5.71 83.01) = 55.813% kept HN GLN 30 - HB3 GLU- 29 3.41 +/- 0.35 29.987% * 64.0181% (0.90 4.83 18.43) = 44.186% kept HN GLN 30 - QB GLU- 36 9.71 +/- 0.34 0.078% * 0.0822% (0.28 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 15.75 +/- 2.38 0.007% * 0.2470% (0.84 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 10.66 +/- 0.33 0.044% * 0.0377% (0.13 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 12.64 +/- 0.43 0.016% * 0.0556% (0.19 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 16.72 +/- 0.84 0.002% * 0.2470% (0.84 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 15.61 +/- 2.22 0.007% * 0.0765% (0.26 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 17.59 +/- 0.50 0.002% * 0.1794% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 22.50 +/- 2.31 0.001% * 0.2031% (0.69 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 19.30 +/- 2.26 0.002% * 0.0629% (0.21 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 20.38 +/- 0.56 0.001% * 0.0765% (0.26 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2444 (2.44, 2.15, 30.32 ppm): 16 chemical-shift based assignments, quality = 0.913, support = 4.33, residual support = 83.0: O T HG2 GLU- 29 - HB3 GLU- 29 2.82 +/- 0.22 31.653% * 94.0018% (0.99 4.34 83.01) = 91.739% kept O T HG2 GLU- 36 - QB GLU- 36 2.46 +/- 0.08 68.318% * 3.9216% (0.04 4.28 82.85) = 8.261% kept T HG2 GLU- 29 - QB GLU- 36 9.86 +/- 0.58 0.018% * 0.1343% (0.31 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 15.92 +/- 0.87 0.001% * 0.4336% (0.99 0.02 0.02) = 0.000% T HG2 GLU- 36 - HB3 GLU- 29 11.58 +/- 1.34 0.007% * 0.0592% (0.14 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 18.21 +/- 0.82 0.000% * 0.2477% (0.57 0.02 0.02) = 0.000% HG3 MET 96 - HB3 GLU- 29 16.80 +/- 0.72 0.001% * 0.1216% (0.28 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 18.95 +/- 0.87 0.000% * 0.1343% (0.31 0.02 0.02) = 0.000% HG3 MET 96 - QB GLU- 36 16.43 +/- 0.84 0.001% * 0.0377% (0.09 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 25.26 +/- 0.56 0.000% * 0.3005% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 21.95 +/- 0.32 0.000% * 0.0767% (0.18 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 26.94 +/- 1.06 0.000% * 0.2477% (0.57 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 29 23.56 +/- 0.53 0.000% * 0.0866% (0.20 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 23.85 +/- 0.66 0.000% * 0.0931% (0.21 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 26.26 +/- 1.01 0.000% * 0.0767% (0.18 0.02 0.02) = 0.000% HB VAL 107 - QB GLU- 36 22.59 +/- 0.28 0.000% * 0.0268% (0.06 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2445 (1.62, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.944, support = 0.02, residual support = 0.02: QD LYS+ 33 - HA GLN 30 5.12 +/- 0.78 99.653% * 23.5232% (0.95 0.02 0.02) = 99.841% kept HD2 LYS+ 74 - HA GLN 30 14.49 +/- 0.54 0.284% * 9.3329% (0.38 0.02 0.02) = 0.113% QB ALA 57 - HA GLN 30 19.43 +/- 0.61 0.047% * 17.0813% (0.69 0.02 0.02) = 0.035% HB3 LEU 123 - HA GLN 30 26.51 +/- 0.97 0.007% * 23.5232% (0.95 0.02 0.02) = 0.007% HD3 LYS+ 111 - HA GLN 30 29.93 +/- 0.57 0.003% * 18.0571% (0.73 0.02 0.02) = 0.003% HG3 ARG+ 54 - HA GLN 30 28.35 +/- 0.97 0.005% * 8.4823% (0.34 0.02 0.02) = 0.002% Distance limit 3.79 A violated in 18 structures by 1.34 A, eliminated. Peak unassigned. Peak 2446 (0.83, 3.84, 58.37 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 0.02, residual support = 0.02: QD1 LEU 71 - HA GLN 30 4.09 +/- 0.53 99.967% * 8.2693% (0.15 0.02 0.02) = 99.917% kept HB3 LEU 104 - HA GLN 30 18.73 +/- 0.52 0.014% * 22.0331% (0.41 0.02 0.02) = 0.036% QD2 LEU 123 - HA GLN 30 22.04 +/- 0.81 0.005% * 48.0646% (0.90 0.02 0.02) = 0.030% QD1 LEU 123 - HA GLN 30 19.89 +/- 0.88 0.010% * 8.2693% (0.15 0.02 0.02) = 0.010% HG3 LYS+ 121 - HA GLN 30 22.74 +/- 0.61 0.004% * 13.3638% (0.25 0.02 0.02) = 0.007% Distance limit 4.00 A violated in 8 structures by 0.26 A, eliminated. Peak unassigned. Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.35, residual support = 157.3: O HN GLN 30 - HA GLN 30 2.83 +/- 0.01 97.685% * 98.9904% (0.98 6.35 157.35) = 99.996% kept HN GLU- 29 - HA GLN 30 5.29 +/- 0.04 2.279% * 0.1801% (0.57 0.02 18.43) = 0.004% HN GLU- 14 - HA GLN 30 13.29 +/- 2.34 0.027% * 0.2185% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 14.55 +/- 0.49 0.005% * 0.1426% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 30 17.34 +/- 0.35 0.002% * 0.3009% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 18.71 +/- 2.38 0.002% * 0.1674% (0.53 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2448 (8.31, 2.04, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.53, residual support = 157.3: O HN GLN 30 - HB2 GLN 30 3.15 +/- 0.59 97.504% * 99.0184% (0.98 6.53 157.35) = 99.995% kept HN GLU- 29 - HB2 GLN 30 5.88 +/- 0.68 2.358% * 0.1751% (0.57 0.02 18.43) = 0.004% HN GLU- 14 - HB2 GLN 30 13.69 +/- 2.55 0.093% * 0.2125% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLN 30 13.41 +/- 0.68 0.026% * 0.1387% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLN 30 15.78 +/- 0.76 0.008% * 0.2926% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 16.72 +/- 2.55 0.010% * 0.1627% (0.53 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.81, residual support = 157.4: O HN GLN 30 - HB3 GLN 30 2.56 +/- 0.52 98.520% * 98.4166% (0.65 6.81 157.35) = 99.999% kept HN GLU- 29 - HB3 GLN 30 5.20 +/- 0.60 1.456% * 0.0884% (0.20 0.02 18.43) = 0.001% HN GLU- 14 - HB3 GLN 30 14.37 +/- 1.95 0.009% * 0.4426% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLN 30 13.52 +/- 0.62 0.009% * 0.3874% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 17.09 +/- 2.28 0.003% * 0.4122% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 15.05 +/- 0.61 0.004% * 0.2528% (0.57 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2450 (8.32, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 7.14, residual support = 157.3: HN GLN 30 - HG2 GLN 30 3.10 +/- 0.35 96.351% * 98.4870% (0.65 7.14 157.35) = 99.997% kept HN GLU- 29 - HG2 GLN 30 5.37 +/- 0.38 3.595% * 0.0844% (0.20 0.02 18.43) = 0.003% HN GLU- 14 - HG2 GLN 30 12.84 +/- 2.07 0.040% * 0.4229% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 GLN 30 15.91 +/- 0.51 0.006% * 0.3701% (0.87 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 16.75 +/- 0.37 0.005% * 0.2416% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 18.80 +/- 2.12 0.003% * 0.3939% (0.92 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.859, support = 0.0198, residual support = 155.8: O HE21 GLN 30 - HG2 GLN 30 4.06 +/- 0.15 99.161% * 24.4353% (0.87 0.02 157.35) = 99.037% kept HD1 TRP 27 - HG2 GLN 30 9.05 +/- 0.33 0.826% * 28.1073% (1.00 0.02 0.02) = 0.949% QD PHE 59 - HG2 GLN 30 18.39 +/- 0.62 0.012% * 28.1073% (1.00 0.02 0.02) = 0.014% HH2 TRP 49 - HG2 GLN 30 27.59 +/- 0.72 0.001% * 19.3501% (0.69 0.02 0.02) = 0.001% Distance limit 3.62 A violated in 16 structures by 0.44 A, eliminated. Peak unassigned. Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 3.88, residual support = 157.3: O HE21 GLN 30 - HG3 GLN 30 3.84 +/- 0.16 95.771% * 97.8640% (0.87 3.88 157.35) = 99.993% kept HD1 TRP 27 - HG3 GLN 30 8.87 +/- 0.88 0.796% * 0.5803% (1.00 0.02 0.02) = 0.005% QD PHE 59 - HB2 LYS+ 111 8.42 +/- 0.42 0.953% * 0.1166% (0.20 0.02 0.02) = 0.001% QD PHE 59 - HB2 PRO 93 7.84 +/- 0.69 1.619% * 0.0452% (0.08 0.02 0.02) = 0.001% HH2 TRP 49 - HB2 PRO 93 8.72 +/- 0.38 0.758% * 0.0311% (0.05 0.02 0.02) = 0.000% QD PHE 59 - HG3 GLN 30 17.89 +/- 1.03 0.010% * 0.5803% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 13.25 +/- 0.83 0.064% * 0.0803% (0.14 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 PRO 93 16.60 +/- 0.84 0.016% * 0.0452% (0.08 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 PRO 93 18.05 +/- 1.73 0.011% * 0.0393% (0.07 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 27.03 +/- 1.14 0.001% * 0.3995% (0.69 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 23.17 +/- 0.63 0.002% * 0.1166% (0.20 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 25.05 +/- 1.09 0.001% * 0.1014% (0.17 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 4 structures by 0.10 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 6.17, residual support = 157.3: HN GLN 30 - HG3 GLN 30 3.38 +/- 0.56 95.622% * 97.6932% (0.65 6.17 157.35) = 99.995% kept HN GLU- 29 - HG3 GLN 30 5.70 +/- 0.67 4.233% * 0.0968% (0.20 0.02 18.43) = 0.004% HN GLU- 14 - HG3 GLN 30 12.97 +/- 1.79 0.057% * 0.4849% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 GLN 30 15.70 +/- 0.71 0.013% * 0.4244% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 GLN 30 18.34 +/- 2.34 0.007% * 0.4516% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 16.46 +/- 1.03 0.010% * 0.2770% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 15.24 +/- 0.54 0.015% * 0.0908% (0.19 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 PRO 93 15.16 +/- 0.57 0.016% * 0.0352% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 PRO 93 15.80 +/- 0.40 0.013% * 0.0216% (0.04 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 20.18 +/- 0.39 0.003% * 0.0853% (0.17 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 20.40 +/- 0.54 0.003% * 0.0557% (0.11 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 PRO 93 20.00 +/- 0.24 0.003% * 0.0331% (0.07 0.02 0.02) = 0.000% HN GLN 30 - HB2 PRO 93 20.22 +/- 0.70 0.003% * 0.0247% (0.05 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 27.02 +/- 0.45 0.000% * 0.0636% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB2 PRO 93 25.69 +/- 1.23 0.001% * 0.0378% (0.08 0.02 0.02) = 0.000% HN GLU- 29 - HB2 PRO 93 21.41 +/- 0.68 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 32.90 +/- 1.40 0.000% * 0.0975% (0.20 0.02 0.02) = 0.000% HN GLU- 29 - HB2 LYS+ 111 28.31 +/- 0.43 0.000% * 0.0195% (0.04 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 2 structures by 0.09 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.177, support = 4.87, residual support = 39.3: HG LEU 31 - HB3 GLN 30 4.41 +/- 0.45 38.993% * 80.5788% (0.15 6.14 49.96) = 76.417% kept QD2 LEU 73 - HB3 GLN 30 3.96 +/- 0.75 60.997% * 15.8962% (0.25 0.75 4.56) = 23.582% kept T QD1 ILE 56 - HB3 GLN 30 18.59 +/- 0.35 0.005% * 0.8275% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB3 GLN 30 21.10 +/- 0.43 0.002% * 1.6663% (0.98 0.02 0.02) = 0.000% QD2 LEU 123 - HB3 GLN 30 20.95 +/- 0.70 0.002% * 1.0311% (0.61 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.05 A, kept. Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.83, residual support = 4.56: QD1 LEU 73 - HB3 GLN 30 2.15 +/- 0.29 99.912% * 96.5320% (0.87 2.83 4.56) = 99.999% kept QD2 LEU 80 - HB3 GLN 30 8.45 +/- 0.78 0.046% * 0.7789% (0.99 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 GLN 30 8.65 +/- 0.60 0.034% * 0.3231% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 GLN 30 12.72 +/- 0.52 0.003% * 0.6817% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 GLN 30 13.89 +/- 0.87 0.003% * 0.6817% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 GLN 30 13.46 +/- 0.81 0.002% * 0.2185% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 18.89 +/- 0.54 0.000% * 0.7841% (1.00 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.741, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB2 GLN 30 20.53 +/- 1.02 27.140% * 54.6388% (0.97 0.02 0.02) = 52.970% kept HG3 LYS+ 121 - HB2 GLN 30 20.87 +/- 0.86 24.386% * 36.6255% (0.65 0.02 0.02) = 31.904% kept QD1 ILE 56 - HB2 GLN 30 18.60 +/- 0.46 48.475% * 8.7356% (0.15 0.02 0.02) = 15.126% kept Distance limit 3.50 A violated in 20 structures by 12.96 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.31, residual support = 4.56: QD1 LEU 73 - HB2 GLN 30 2.24 +/- 0.35 99.915% * 92.7903% (0.87 1.31 4.56) = 99.999% kept QD2 LEU 80 - HB2 GLN 30 9.07 +/- 0.82 0.037% * 1.6193% (0.99 0.02 0.02) = 0.001% QG1 VAL 83 - HB2 GLN 30 9.36 +/- 0.90 0.033% * 0.6717% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 GLN 30 13.64 +/- 0.86 0.006% * 1.4172% (0.87 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 GLN 30 12.52 +/- 0.79 0.005% * 1.4172% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 GLN 30 13.16 +/- 1.18 0.004% * 0.4542% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 18.73 +/- 0.75 0.000% * 1.6301% (1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2458 (3.85, 2.03, 33.78 ppm): 27 chemical-shift based assignments, quality = 0.647, support = 4.72, residual support = 157.3: O T HA GLN 30 - HG3 GLN 30 3.08 +/- 0.57 90.337% * 95.8741% (0.65 4.72 157.35) = 99.997% kept HB2 CYS 53 - HB2 PRO 93 5.04 +/- 0.44 7.475% * 0.0122% (0.02 0.02 0.02) = 0.001% T HD3 PRO 52 - HB2 PRO 93 6.71 +/- 0.43 1.150% * 0.0355% (0.06 0.02 3.90) = 0.000% HB THR 39 - HG3 GLN 30 10.70 +/- 0.72 0.075% * 0.4801% (0.76 0.02 0.02) = 0.000% HB3 SER 37 - HG3 GLN 30 10.91 +/- 0.63 0.064% * 0.3810% (0.61 0.02 0.02) = 0.000% HB THR 118 - HB2 LYS+ 111 7.67 +/- 0.50 0.580% * 0.0315% (0.05 0.02 0.02) = 0.000% QB SER 13 - HG3 GLN 30 13.59 +/- 2.21 0.034% * 0.5030% (0.80 0.02 0.02) = 0.000% HB3 SER 82 - HG3 GLN 30 15.37 +/- 1.20 0.011% * 0.6227% (0.99 0.02 0.02) = 0.000% HA ILE 89 - HB2 PRO 93 9.36 +/- 0.46 0.173% * 0.0297% (0.05 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 13.17 +/- 0.60 0.022% * 0.0766% (0.12 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 13.89 +/- 0.67 0.016% * 0.0917% (0.15 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 18.63 +/- 1.29 0.003% * 0.3810% (0.61 0.02 0.02) = 0.000% HB THR 118 - HB2 PRO 93 11.96 +/- 0.31 0.037% * 0.0122% (0.02 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 LYS+ 111 14.29 +/- 0.21 0.013% * 0.0315% (0.05 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLN 30 20.45 +/- 1.14 0.002% * 0.1567% (0.25 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 24.36 +/- 1.09 0.001% * 0.4562% (0.73 0.02 0.02) = 0.000% HB THR 118 - HG3 GLN 30 22.29 +/- 0.91 0.001% * 0.1567% (0.25 0.02 0.02) = 0.000% HB3 SER 82 - HB2 PRO 93 18.75 +/- 0.60 0.003% * 0.0485% (0.08 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 25.25 +/- 0.58 0.000% * 0.1252% (0.20 0.02 0.02) = 0.000% T HA GLN 30 - HB2 PRO 93 21.25 +/- 0.77 0.001% * 0.0317% (0.05 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 25.54 +/- 0.49 0.000% * 0.0965% (0.15 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 93 22.00 +/- 0.61 0.001% * 0.0374% (0.06 0.02 0.02) = 0.000% QB SER 13 - HB2 PRO 93 24.90 +/- 1.18 0.001% * 0.0392% (0.06 0.02 0.02) = 0.000% T HA GLN 30 - HB2 LYS+ 111 27.82 +/- 0.53 0.000% * 0.0817% (0.13 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 28.55 +/- 0.44 0.000% * 0.0766% (0.12 0.02 0.02) = 0.000% HB3 SER 37 - HB2 PRO 93 24.72 +/- 0.46 0.000% * 0.0297% (0.05 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 31.28 +/- 1.60 0.000% * 0.1011% (0.16 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2459 (6.74, 0.00, 23.44 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.27, residual support = 8.44: HZ2 TRP 27 - QD1 LEU 31 2.62 +/- 0.19 99.982% * 99.7203% (0.87 1.27 8.44) = 100.000% kept HZ PHE 72 - QD1 LEU 31 11.50 +/- 1.00 0.018% * 0.2797% (0.15 0.02 0.02) = 0.000% Distance limit 3.95 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 = 0.77, support = 0.741, residual support = 2.78: HZ2 TRP 87 - QD1 LEU 31 3.10 +/- 0.24 95.372% * 54.3627% (0.76 0.75 2.22) = 96.578% kept HD21 ASN 28 - QD1 LEU 31 5.27 +/- 0.53 4.421% * 41.5303% (0.92 0.47 18.42) = 3.420% kept HN ALA 84 - QD1 LEU 31 9.38 +/- 0.56 0.133% * 0.5274% (0.28 0.02 0.02) = 0.001% QE PHE 60 - QD1 LEU 31 11.41 +/- 1.15 0.058% * 0.3754% (0.20 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 31 14.88 +/- 0.87 0.010% * 1.4497% (0.76 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 31 18.52 +/- 0.91 0.003% * 1.2271% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 31 17.12 +/- 0.68 0.004% * 0.5274% (0.28 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.745, support = 0.0199, residual support = 0.0199: HN ALA 88 - QD1 LEU 31 10.45 +/- 0.33 39.886% * 52.6698% (0.97 0.02 0.02) = 65.090% kept HN ASP- 105 - QD1 LEU 31 9.77 +/- 0.61 59.359% * 18.6164% (0.34 0.02 0.02) = 34.238% kept HN PHE 55 - QD1 LEU 31 20.19 +/- 0.92 0.755% * 28.7138% (0.53 0.02 0.02) = 0.671% Distance limit 4.26 A violated in 20 structures by 4.66 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 7.58, residual support = 232.0: HN LEU 31 - HG LEU 31 2.63 +/- 0.31 99.966% * 99.1277% (0.67 7.58 232.04) = 100.000% kept HN LYS+ 38 - HG LEU 31 10.97 +/- 0.53 0.032% * 0.2027% (0.52 0.02 0.02) = 0.000% HN ASP- 62 - HG LEU 31 19.79 +/- 1.09 0.001% * 0.2810% (0.72 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 23.98 +/- 1.01 0.000% * 0.3105% (0.79 0.02 0.02) = 0.000% HN PHE 55 - HG LEU 31 24.47 +/- 1.09 0.000% * 0.0781% (0.20 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2463 (7.88, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.11, residual support = 232.0: O HN LEU 31 - HB3 LEU 31 3.53 +/- 0.02 99.494% * 98.2396% (0.34 7.11 232.04) = 99.996% kept HN LYS+ 38 - HB3 LEU 31 8.56 +/- 0.31 0.503% * 0.8083% (1.00 0.02 0.02) = 0.004% HN ASP- 62 - HB3 LEU 31 20.98 +/- 0.81 0.002% * 0.3330% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 LEU 31 26.07 +/- 0.84 0.001% * 0.6191% (0.76 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.02 A, kept. Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.768, support = 5.67, residual support = 42.0: HN GLN 32 - HB3 LEU 31 3.82 +/- 0.13 82.298% * 80.1189% (0.76 5.90 43.89) = 95.080% kept HN ALA 34 - HB3 LEU 31 4.97 +/- 0.18 17.664% * 19.3166% (0.84 1.30 5.16) = 4.920% kept HN LEU 80 - HB3 LEU 31 15.54 +/- 0.59 0.019% * 0.2581% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB3 LEU 31 15.54 +/- 0.54 0.019% * 0.1334% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 31 24.33 +/- 0.74 0.001% * 0.1730% (0.49 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.04 A, kept. Peak 2465 (4.14, 1.33, 40.94 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 2.54, residual support = 18.4: T HA ASN 28 - HB2 LEU 31 2.72 +/- 0.27 99.482% * 94.9214% (0.73 2.54 18.42) = 99.995% kept T HA ALA 34 - HB2 LEU 31 7.82 +/- 0.14 0.208% * 0.9222% (0.90 0.02 5.16) = 0.002% HA1 GLY 101 - HB2 LEU 31 9.38 +/- 2.32 0.151% * 1.0192% (0.99 0.02 0.02) = 0.002% HA THR 26 - HB2 LEU 31 8.07 +/- 0.21 0.157% * 0.7859% (0.76 0.02 0.02) = 0.001% HA LEU 115 - HB2 LEU 31 22.11 +/- 0.75 0.000% * 0.7859% (0.76 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 24.94 +/- 0.64 0.000% * 1.0192% (0.99 0.02 0.02) = 0.000% HA CYS 53 - HB2 LEU 31 23.07 +/- 0.88 0.000% * 0.1587% (0.15 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 LEU 31 26.74 +/- 1.07 0.000% * 0.2289% (0.22 0.02 0.02) = 0.000% T HA ALA 124 - HB2 LEU 31 25.38 +/- 1.29 0.000% * 0.1587% (0.15 0.02 0.02) = 0.000% Distance limit 3.90 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 = 7.11, residual support = 232.0: O HN LEU 31 - HB2 LEU 31 2.41 +/- 0.11 99.975% * 98.2396% (0.34 7.11 232.04) = 100.000% kept HN LYS+ 38 - HB2 LEU 31 9.72 +/- 0.28 0.025% * 0.8083% (1.00 0.02 0.02) = 0.000% HN ASP- 62 - HB2 LEU 31 21.62 +/- 0.82 0.000% * 0.3330% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 31 26.20 +/- 0.93 0.000% * 0.6191% (0.76 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2468 (8.07, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.9, residual support = 43.9: HN GLN 32 - HB2 LEU 31 2.85 +/- 0.18 98.013% * 98.9363% (0.76 5.90 43.89) = 99.993% kept HN ALA 34 - HB2 LEU 31 5.52 +/- 0.09 1.975% * 0.3666% (0.84 0.02 5.16) = 0.007% HN LEU 80 - HB2 LEU 31 14.49 +/- 0.73 0.007% * 0.3187% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 LEU 31 15.02 +/- 0.50 0.005% * 0.1647% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 31 24.39 +/- 0.84 0.000% * 0.2136% (0.49 0.02 0.02) = 0.000% Distance limit 3.34 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 = 7.11, residual support = 232.0: O HN LEU 31 - HA LEU 31 2.80 +/- 0.05 99.799% * 98.2396% (0.34 7.11 232.04) = 99.998% kept HN LYS+ 38 - HA LEU 31 7.92 +/- 0.27 0.200% * 0.8083% (1.00 0.02 0.02) = 0.002% HN ASP- 62 - HA LEU 31 19.55 +/- 0.64 0.001% * 0.3330% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 31 25.30 +/- 0.62 0.000% * 0.6191% (0.76 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.797, support = 4.0, residual support = 26.2: O HN GLN 32 - HA LEU 31 3.58 +/- 0.03 27.669% * 75.3255% (0.76 5.90 43.89) = 54.412% kept HN ALA 34 - HA LEU 31 3.05 +/- 0.10 72.324% * 24.1437% (0.84 1.73 5.16) = 45.588% kept HN LEU 80 - HA LEU 31 15.70 +/- 0.51 0.004% * 0.2427% (0.73 0.02 0.02) = 0.000% HN SER 85 - HA LEU 31 16.67 +/- 0.56 0.003% * 0.1254% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HA LEU 31 23.74 +/- 0.51 0.000% * 0.1627% (0.49 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.468, support = 0.0192, residual support = 1.25: QD1 LEU 73 - HA LEU 31 4.31 +/- 0.53 97.643% * 10.4319% (0.49 0.02 1.30) = 96.181% kept QG1 VAL 83 - HA LEU 31 9.67 +/- 0.66 1.045% * 17.1611% (0.80 0.02 0.02) = 1.693% QD1 LEU 104 - HA LEU 31 11.14 +/- 0.61 0.502% * 21.2420% (0.99 0.02 0.02) = 1.006% QD2 LEU 80 - HA LEU 31 10.91 +/- 0.64 0.494% * 18.5904% (0.87 0.02 0.02) = 0.867% QD1 LEU 63 - HA LEU 31 12.67 +/- 0.70 0.179% * 10.4319% (0.49 0.02 0.02) = 0.176% QG2 ILE 89 - HA LEU 31 13.63 +/- 0.43 0.121% * 4.2413% (0.20 0.02 0.02) = 0.049% QD2 LEU 115 - HA LEU 31 18.83 +/- 0.62 0.016% * 17.9012% (0.84 0.02 0.02) = 0.028% Distance limit 3.84 A violated in 14 structures by 0.55 A, eliminated. Peak unassigned. Peak 2472 (7.73, 0.08, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 3.6, residual support = 19.1: HD1 TRP 87 - QG2 VAL 83 1.80 +/- 0.08 99.829% * 96.1347% (0.53 3.60 19.07) = 99.999% kept HN TRP 27 - QG2 VAL 83 6.06 +/- 0.18 0.072% * 1.0140% (1.00 0.02 5.60) = 0.001% HE3 TRP 87 - QG2 VAL 83 5.78 +/- 0.12 0.093% * 0.4546% (0.45 0.02 19.07) = 0.000% HN ALA 91 - QG2 VAL 83 9.52 +/- 0.48 0.005% * 0.8470% (0.84 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 83 14.51 +/- 0.46 0.000% * 0.5741% (0.57 0.02 0.02) = 0.000% HN ALA 61 - QG2 VAL 83 15.88 +/- 0.68 0.000% * 0.7749% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - QG2 VAL 83 13.77 +/- 0.60 0.001% * 0.2007% (0.20 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2473 (6.72, 0.08, 20.84 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ PHE 72 - QG2 VAL 83 14.32 +/- 0.67 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.16 A violated in 20 structures by 11.15 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.478, support = 0.0199, residual support = 0.0199: QD PHE 59 - QG2 VAL 42 7.19 +/- 0.40 74.558% * 17.5479% (0.39 0.02 0.02) = 64.388% kept HE21 GLN 30 - QG2 VAL 42 9.13 +/- 1.10 21.758% * 30.1124% (0.67 0.02 0.02) = 32.244% kept HD1 TRP 27 - QG2 VAL 42 12.03 +/- 0.55 3.464% * 17.5479% (0.39 0.02 0.02) = 2.991% kept HH2 TRP 49 - QG2 VAL 42 19.00 +/- 0.55 0.220% * 34.7918% (0.77 0.02 0.02) = 0.376% Distance limit 3.35 A violated in 20 structures by 3.46 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.775, support = 0.327, residual support = 1.34: QD2 LEU 40 - QG2 VAL 42 2.53 +/- 0.82 69.250% * 78.6711% (0.79 0.34 1.38) = 97.601% kept QD1 LEU 67 - QG2 VAL 42 3.47 +/- 1.25 25.929% * 4.7226% (0.80 0.02 0.02) = 2.194% QD2 LEU 71 - QG2 VAL 42 6.23 +/- 1.11 4.082% * 2.3038% (0.39 0.02 2.28) = 0.168% QG2 ILE 103 - QG2 VAL 42 6.60 +/- 0.57 0.226% * 4.6912% (0.79 0.02 0.02) = 0.019% QD1 ILE 103 - QG2 VAL 42 7.31 +/- 0.89 0.250% * 1.7764% (0.30 0.02 0.02) = 0.008% T HB VAL 75 - QG2 VAL 42 9.76 +/- 0.88 0.119% * 2.3038% (0.39 0.02 0.02) = 0.005% HG3 LYS+ 74 - QG2 VAL 42 11.36 +/- 0.97 0.031% * 4.4773% (0.76 0.02 0.02) = 0.003% QG2 ILE 119 - QG2 VAL 42 7.99 +/- 0.59 0.113% * 1.0538% (0.18 0.02 0.02) = 0.002% Distance limit 3.08 A violated in 2 structures by 0.17 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2476 (6.75, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.943, support = 0.02, residual support = 8.4: T HZ2 TRP 27 - QD2 LEU 31 3.55 +/- 0.49 55.325% * 93.6612% (0.99 0.02 8.44) = 94.818% kept T HZ2 TRP 27 - QG2 VAL 43 3.88 +/- 0.97 44.675% * 6.3388% (0.07 0.02 7.61) = 5.182% kept Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2477 (6.64, 0.07, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.2, residual support = 50.0: HE22 GLN 30 - QD2 LEU 31 4.00 +/- 0.13 93.634% * 99.1230% (0.90 3.20 49.96) = 99.997% kept HE22 GLN 30 - QG2 VAL 43 6.58 +/- 0.83 6.068% * 0.0419% (0.06 0.02 0.02) = 0.003% HD22 ASN 69 - QD2 LEU 31 12.53 +/- 1.45 0.135% * 0.4463% (0.65 0.02 0.02) = 0.001% HN TRP 49 - QD2 LEU 31 18.27 +/- 0.39 0.011% * 0.3358% (0.49 0.02 0.02) = 0.000% HN TRP 49 - QG2 VAL 43 12.75 +/- 0.31 0.093% * 0.0227% (0.03 0.02 0.02) = 0.000% HD22 ASN 69 - QG2 VAL 43 13.92 +/- 0.84 0.060% * 0.0302% (0.04 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 5 structures by 0.19 A, kept. Peak 2478 (4.68, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 3.0, residual support = 60.7: O T HA VAL 43 - QG2 VAL 43 2.25 +/- 0.12 99.592% * 97.5800% (0.50 3.00 60.68) = 99.999% kept T HA VAL 43 - QD2 LEU 31 6.00 +/- 0.79 0.335% * 0.1867% (0.14 0.02 0.02) = 0.001% HA HIS 22 - QG2 VAL 43 8.19 +/- 0.60 0.053% * 0.8879% (0.68 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 10.35 +/- 0.59 0.013% * 0.2548% (0.20 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 13.65 +/- 0.25 0.002% * 0.8475% (0.65 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 11.79 +/- 0.92 0.005% * 0.2432% (0.19 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.25, support = 1.6, residual support = 8.19: T HZ3 TRP 27 - QD2 LEU 31 2.26 +/- 0.41 90.796% * 19.0801% (0.14 1.50 8.44) = 69.933% kept HZ3 TRP 27 - QG2 VAL 43 3.55 +/- 0.43 9.204% * 80.9199% (0.50 1.83 7.61) = 30.067% kept Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2480 (8.05, 2.39, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.42, residual support = 41.7: HN GLN 32 - QG GLN 32 2.79 +/- 0.86 94.837% * 99.2624% (0.92 4.42 41.71) = 99.994% kept HN ALA 34 - QG GLN 32 5.64 +/- 0.39 5.154% * 0.1082% (0.22 0.02 0.43) = 0.006% HN SER 85 - QG GLN 32 17.19 +/- 1.39 0.003% * 0.4692% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QG GLN 32 15.85 +/- 1.42 0.005% * 0.0750% (0.15 0.02 0.02) = 0.000% HN THR 94 - QG GLN 32 20.02 +/- 1.01 0.001% * 0.0851% (0.18 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2481 (8.05, 2.11, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.3, residual support = 41.7: O HN GLN 32 - QB GLN 32 2.30 +/- 0.20 99.056% * 99.2413% (0.92 4.30 41.71) = 99.999% kept HN ALA 34 - QB GLN 32 5.13 +/- 0.13 0.943% * 0.1113% (0.22 0.02 0.43) = 0.001% HN SER 85 - QB GLN 32 17.38 +/- 0.70 0.001% * 0.4826% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QB GLN 32 15.84 +/- 0.85 0.001% * 0.0772% (0.15 0.02 0.02) = 0.000% HN THR 94 - QB GLN 32 19.94 +/- 0.60 0.000% * 0.0876% (0.18 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2484 (8.32, 4.00, 59.42 ppm): 18 chemical-shift based assignments, quality = 0.211, support = 5.97, residual support = 61.5: O HN GLU- 29 - HA GLU- 29 2.71 +/- 0.01 82.970% * 26.8191% (0.14 6.00 83.01) = 66.748% kept O HN GLN 30 - HA GLU- 29 3.55 +/- 0.02 16.205% * 68.3912% (0.36 5.90 18.43) = 33.245% kept HN GLN 30 - HA GLN 32 6.68 +/- 0.14 0.369% * 0.3563% (0.55 0.02 1.58) = 0.004% HN GLN 30 - HA LYS+ 33 7.83 +/- 0.22 0.144% * 0.3667% (0.57 0.02 0.02) = 0.002% HN GLU- 29 - HA GLN 32 7.26 +/- 0.27 0.230% * 0.1374% (0.21 0.02 0.84) = 0.001% HN GLU- 29 - HA LYS+ 33 9.45 +/- 0.22 0.046% * 0.1413% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 14.45 +/- 2.39 0.010% * 0.4227% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 12.24 +/- 0.46 0.010% * 0.3232% (0.50 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.64 +/- 0.44 0.005% * 0.3325% (0.51 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 18.31 +/- 2.39 0.001% * 0.4108% (0.63 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 17.23 +/- 2.44 0.002% * 0.2674% (0.41 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 15.98 +/- 0.55 0.002% * 0.2103% (0.32 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.15 +/- 0.38 0.002% * 0.2103% (0.32 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.45 +/- 0.53 0.001% * 0.3232% (0.50 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 19.59 +/- 2.38 0.001% * 0.3667% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 20.28 +/- 2.71 0.001% * 0.3563% (0.55 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.98 +/- 0.43 0.000% * 0.3325% (0.51 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 22.23 +/- 2.50 0.000% * 0.2319% (0.36 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2485 (8.04, 4.00, 59.42 ppm): 12 chemical-shift based assignments, quality = 0.381, support = 3.99, residual support = 39.4: O HN GLN 32 - HA GLN 32 2.71 +/- 0.02 79.829% * 77.1908% (0.39 4.13 41.71) = 94.350% kept HN GLN 32 - HA GLU- 29 3.48 +/- 0.22 18.743% * 19.6567% (0.25 1.62 0.84) = 5.641% kept HN GLN 32 - HA LYS+ 33 5.31 +/- 0.04 1.423% * 0.3847% (0.40 0.02 14.21) = 0.008% HN SER 85 - HA GLU- 29 17.22 +/- 0.45 0.001% * 0.3967% (0.41 0.02 0.02) = 0.000% HN SER 85 - HA GLN 32 19.07 +/- 0.56 0.001% * 0.6095% (0.63 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 22.30 +/- 0.45 0.000% * 0.6272% (0.65 0.02 0.02) = 0.000% HN THR 94 - HA GLN 32 21.55 +/- 0.54 0.000% * 0.3214% (0.33 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 20.88 +/- 0.45 0.000% * 0.2092% (0.22 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 22.87 +/- 0.32 0.000% * 0.3307% (0.34 0.02 0.02) = 0.000% HN GLU- 79 - HA GLU- 29 17.95 +/- 0.53 0.001% * 0.0663% (0.07 0.02 0.02) = 0.000% HN GLU- 79 - HA GLN 32 21.23 +/- 0.62 0.000% * 0.1019% (0.11 0.02 0.02) = 0.000% HN GLU- 79 - HA LYS+ 33 22.93 +/- 0.38 0.000% * 0.1048% (0.11 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2486 (7.94, 4.01, 59.34 ppm): 12 chemical-shift based assignments, quality = 0.663, support = 5.89, residual support = 151.6: O HN LYS+ 33 - HA LYS+ 33 2.86 +/- 0.01 76.861% * 83.7360% (0.69 5.97 158.44) = 95.271% kept O HN LYS+ 33 - HA GLN 32 3.55 +/- 0.01 21.028% * 15.1853% (0.18 4.21 14.21) = 4.727% kept HN LYS+ 33 - HA GLU- 29 5.25 +/- 0.23 2.086% * 0.0783% (0.19 0.02 0.02) = 0.002% HN CYS 21 - HA GLU- 29 11.97 +/- 0.30 0.014% * 0.1022% (0.25 0.02 0.02) = 0.000% HN CYS 21 - HA LYS+ 33 15.02 +/- 0.46 0.004% * 0.3662% (0.90 0.02 0.02) = 0.000% HN CYS 21 - HA GLN 32 14.91 +/- 0.44 0.004% * 0.0942% (0.23 0.02 0.02) = 0.000% HN ILE 89 - HA LYS+ 33 22.26 +/- 0.29 0.000% * 0.1018% (0.25 0.02 0.02) = 0.000% HN ILE 89 - HA GLU- 29 18.59 +/- 0.38 0.001% * 0.0284% (0.07 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 25.62 +/- 0.47 0.000% * 0.1831% (0.45 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 32 19.35 +/- 0.45 0.001% * 0.0262% (0.06 0.02 0.02) = 0.000% HN ILE 119 - HA GLN 32 25.66 +/- 0.55 0.000% * 0.0471% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 27.33 +/- 0.49 0.000% * 0.0511% (0.13 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2487 (7.29, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.322, support = 0.02, residual support = 0.02: HE3 TRP 27 - QB LYS+ 33 8.30 +/- 0.30 94.447% * 5.4417% (0.14 0.02 0.02) = 74.218% kept QD PHE 60 - QB LYS+ 33 14.67 +/- 0.48 3.268% * 37.1179% (0.92 0.02 0.02) = 17.516% kept HN LYS+ 81 - QB LYS+ 33 18.68 +/- 0.45 0.750% * 39.4132% (0.98 0.02 0.02) = 4.269% kept HN LYS+ 66 - QB LYS+ 33 16.65 +/- 0.59 1.535% * 18.0271% (0.45 0.02 0.02) = 3.997% kept Distance limit 3.68 A violated in 20 structures by 4.54 A, eliminated. Peak unassigned. Peak 2488 (7.95, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.76, residual support = 158.4: O HN LYS+ 33 - QB LYS+ 33 2.16 +/- 0.25 99.994% * 99.7341% (0.97 5.76 158.44) = 100.000% kept HN CYS 21 - QB LYS+ 33 11.41 +/- 0.47 0.006% * 0.2031% (0.57 0.02 0.02) = 0.000% HN ILE 119 - QB LYS+ 33 21.95 +/- 0.52 0.000% * 0.0628% (0.18 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2489 (8.07, 1.86, 32.27 ppm): 5 chemical-shift based assignments, quality = 0.916, support = 5.89, residual support = 46.7: HN ALA 34 - QB LYS+ 33 2.80 +/- 0.14 94.364% * 67.9246% (0.92 5.94 47.62) = 97.294% kept HN GLN 32 - QB LYS+ 33 4.58 +/- 0.24 5.632% * 31.6495% (0.65 3.95 14.21) = 2.706% kept HN LEU 80 - QB LYS+ 33 16.76 +/- 0.46 0.002% * 0.2068% (0.84 0.02 0.02) = 0.000% HN SER 85 - QB LYS+ 33 18.99 +/- 0.43 0.001% * 0.0689% (0.28 0.02 0.02) = 0.000% HN CYS 53 - QB LYS+ 33 24.05 +/- 0.39 0.000% * 0.1502% (0.61 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2490 (8.63, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.377, support = 0.02, residual support = 0.02: HN GLY 16 - QB LYS+ 33 10.82 +/- 0.94 83.616% * 8.4971% (0.20 0.02 0.02) = 61.138% kept HN ILE 103 - QB LYS+ 33 15.48 +/- 0.56 10.766% * 24.3087% (0.57 0.02 0.02) = 22.520% kept HN SER 82 - QB LYS+ 33 18.58 +/- 0.53 3.558% * 34.3809% (0.80 0.02 0.02) = 10.525% kept HN GLN 90 - QB LYS+ 33 20.37 +/- 0.98 2.060% * 32.8133% (0.76 0.02 0.02) = 5.817% kept Distance limit 3.88 A violated in 20 structures by 6.60 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.526, support = 5.68, residual support = 158.3: O HA LYS+ 33 - HG2 LYS+ 33 3.87 +/- 0.03 76.642% * 94.3910% (0.53 5.68 158.44) = 99.888% kept HB2 SER 37 - HG2 LYS+ 33 5.72 +/- 1.21 12.384% * 0.5273% (0.84 0.02 0.02) = 0.090% HB2 SER 82 - QG LYS+ 81 5.62 +/- 0.26 8.321% * 0.0840% (0.13 0.02 12.79) = 0.010% HA VAL 70 - HG2 LYS+ 33 8.52 +/- 1.19 0.855% * 0.5273% (0.84 0.02 0.02) = 0.006% HA GLU- 29 - HG2 LYS+ 33 8.09 +/- 0.92 1.441% * 0.2369% (0.38 0.02 0.02) = 0.005% HA VAL 18 - HG2 LYS+ 33 10.75 +/- 0.73 0.181% * 0.2153% (0.34 0.02 0.02) = 0.001% HA1 GLY 16 - HG2 LYS+ 33 12.68 +/- 1.20 0.072% * 0.3073% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 106 14.33 +/- 0.87 0.032% * 0.3198% (0.51 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 16.31 +/- 0.93 0.015% * 0.3198% (0.51 0.02 0.02) = 0.000% HA GLU- 29 - QG LYS+ 81 16.66 +/- 0.57 0.012% * 0.1134% (0.18 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 20.76 +/- 1.13 0.003% * 0.3198% (0.51 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 106 18.49 +/- 1.29 0.007% * 0.1306% (0.21 0.02 0.02) = 0.000% HA VAL 18 - QG LYS+ 81 17.53 +/- 0.42 0.009% * 0.1031% (0.16 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 21.27 +/- 1.43 0.003% * 0.2014% (0.32 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 33 21.05 +/- 1.01 0.003% * 0.1755% (0.28 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 22.21 +/- 0.40 0.002% * 0.2525% (0.40 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 25.87 +/- 1.15 0.001% * 0.5273% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HG2 LYS+ 106 21.21 +/- 1.53 0.003% * 0.1437% (0.23 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 106 20.28 +/- 1.37 0.004% * 0.1064% (0.17 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 21.68 +/- 0.46 0.002% * 0.1590% (0.25 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 23.78 +/- 0.47 0.001% * 0.2525% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 23.10 +/- 1.29 0.002% * 0.1864% (0.30 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 24.49 +/- 0.60 0.001% * 0.2525% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 23.84 +/- 0.53 0.001% * 0.1471% (0.23 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.10 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.979, support = 0.02, residual support = 111.9: T QD1 ILE 56 - QG2 ILE 56 3.12 +/- 0.09 99.804% * 28.4642% (0.98 0.02 112.03) = 99.881% kept QD2 LEU 73 - QG2 ILE 56 10.16 +/- 1.03 0.112% * 23.2528% (0.80 0.02 0.02) = 0.092% HG3 LYS+ 121 - QG2 ILE 56 13.11 +/- 0.71 0.020% * 21.0868% (0.73 0.02 0.02) = 0.015% QD2 LEU 123 - QG2 ILE 56 11.95 +/- 0.60 0.034% * 3.9300% (0.14 0.02 0.02) = 0.005% HG LEU 31 - QG2 ILE 56 15.68 +/- 0.89 0.007% * 18.7856% (0.65 0.02 0.02) = 0.005% T QG1 VAL 41 - QG2 ILE 56 12.82 +/- 0.47 0.022% * 4.4806% (0.15 0.02 0.02) = 0.003% Distance limit 2.77 A violated in 14 structures by 0.35 A, eliminated. Peak unassigned. Peak 2493 (4.17, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 0.02, residual support = 0.02: T HA CYS 53 - QG2 ILE 56 2.29 +/- 0.47 99.966% * 29.1279% (0.99 0.02 0.02) = 99.989% kept HA GLU- 114 - QG2 ILE 56 9.98 +/- 0.29 0.027% * 7.3280% (0.25 0.02 0.02) = 0.007% T HA ILE 19 - QG2 ILE 56 13.43 +/- 0.32 0.004% * 24.5469% (0.84 0.02 0.02) = 0.004% HA THR 26 - QG2 ILE 56 18.48 +/- 0.40 0.001% * 16.6381% (0.57 0.02 0.02) = 0.000% HA GLU- 25 - QG2 ILE 56 19.46 +/- 0.44 0.000% * 17.8247% (0.61 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 ILE 56 18.74 +/- 1.54 0.001% * 4.5344% (0.15 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2494 (4.45, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.634, support = 0.0199, residual support = 4.99: HA ALA 110 - QG2 ILE 56 3.66 +/- 0.14 75.458% * 16.8835% (0.65 0.02 4.55) = 85.402% kept HA PHE 55 - QG2 ILE 56 5.84 +/- 0.08 4.547% * 24.0923% (0.92 0.02 14.97) = 7.344% kept HA THR 46 - QG2 ILE 56 4.61 +/- 0.20 19.630% * 5.1649% (0.20 0.02 0.02) = 6.797% kept HA VAL 42 - QG2 ILE 56 10.18 +/- 0.48 0.174% * 20.8983% (0.80 0.02 0.02) = 0.244% HA GLN 90 - QG2 ILE 56 10.49 +/- 0.56 0.144% * 19.9455% (0.76 0.02 0.02) = 0.193% HA GLN 17 - QG2 ILE 56 12.67 +/- 0.47 0.045% * 6.5078% (0.25 0.02 0.02) = 0.020% HA SER 37 - QG2 ILE 56 22.13 +/- 0.47 0.002% * 6.5078% (0.25 0.02 0.02) = 0.001% Distance limit 3.36 A violated in 0 structures by 0.14 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 9.73 +/- 0.32 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 2.98 A violated in 20 structures by 6.75 A, eliminated. Peak unassigned. Peak 2496 (7.40, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.66, residual support = 25.6: HN ALA 57 - QG2 ILE 56 3.58 +/- 0.10 99.528% * 98.9918% (0.92 4.66 25.55) = 99.998% kept HE21 GLN 116 - QG2 ILE 56 9.85 +/- 1.27 0.305% * 0.3994% (0.87 0.02 0.02) = 0.001% HN ALA 120 - QG2 ILE 56 11.19 +/- 0.41 0.114% * 0.2241% (0.49 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 13.11 +/- 1.00 0.053% * 0.3846% (0.84 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.13 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.75, residual support = 112.0: HN ILE 56 - QG2 ILE 56 3.04 +/- 0.10 95.297% * 98.3057% (0.65 5.75 112.03) = 99.992% kept HN LYS+ 111 - QG2 ILE 56 5.72 +/- 0.14 2.183% * 0.1470% (0.28 0.02 2.31) = 0.003% HN LEU 63 - QG2 ILE 56 7.19 +/- 0.36 0.605% * 0.4039% (0.76 0.02 0.02) = 0.003% QE PHE 60 - QG2 ILE 56 5.97 +/- 0.32 1.888% * 0.1046% (0.20 0.02 2.15) = 0.002% HZ2 TRP 87 - QG2 ILE 56 14.46 +/- 0.54 0.009% * 0.4039% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QG2 ILE 56 13.32 +/- 0.39 0.014% * 0.1470% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QG2 ILE 56 16.72 +/- 0.60 0.004% * 0.4879% (0.92 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.10 A, kept. Peak 2498 (3.86, 1.28, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.796, support = 2.81, residual support = 8.02: T HB THR 39 - QB ALA 34 2.94 +/- 0.48 81.887% * 69.4021% (0.80 2.92 8.58) = 92.928% kept HB3 SER 37 - QB ALA 34 4.06 +/- 0.25 15.235% * 28.3375% (0.69 1.40 0.64) = 7.059% kept HA GLN 30 - QB ALA 34 5.54 +/- 0.31 2.702% * 0.2582% (0.44 0.02 0.17) = 0.011% QB SER 13 - QB ALA 34 13.21 +/- 2.59 0.161% * 0.4897% (0.83 0.02 0.02) = 0.001% HB3 SER 82 - QB ALA 34 15.73 +/- 0.85 0.005% * 0.5258% (0.89 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 15.97 +/- 0.41 0.004% * 0.4054% (0.69 0.02 0.02) = 0.000% HB THR 118 - QB ALA 34 15.67 +/- 0.30 0.004% * 0.1991% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 22.44 +/- 0.33 0.001% * 0.3003% (0.51 0.02 0.02) = 0.000% HB2 CYS 53 - QB ALA 34 19.12 +/- 0.37 0.001% * 0.0819% (0.14 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2499 (3.63, 1.28, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 0.75, residual support = 5.16: HA LEU 31 - QB ALA 34 2.55 +/- 0.16 100.000% *100.0000% (0.65 0.75 5.16) = 100.000% kept Distance limit 3.31 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 = 9.38: T QG1 VAL 41 - QB ALA 34 1.89 +/- 0.13 99.044% * 97.1548% (0.75 2.96 9.38) = 99.993% kept HG LEU 31 - QB ALA 34 5.20 +/- 0.50 0.456% * 0.7262% (0.83 0.02 5.16) = 0.003% QD2 LEU 73 - QB ALA 34 5.11 +/- 0.52 0.351% * 0.6299% (0.72 0.02 0.02) = 0.002% QG1 VAL 43 - QB ALA 34 5.70 +/- 0.19 0.142% * 0.5089% (0.58 0.02 0.02) = 0.001% T QG2 VAL 18 - QB ALA 34 9.78 +/- 0.46 0.006% * 0.3234% (0.37 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 34 13.45 +/- 0.46 0.001% * 0.2428% (0.28 0.02 0.02) = 0.000% T QD1 ILE 56 - QB ALA 34 15.72 +/- 0.27 0.000% * 0.4139% (0.47 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 2501 (8.38, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.27, residual support = 18.3: HN ASN 35 - QB ALA 34 2.90 +/- 0.05 99.907% * 98.5836% (0.62 3.27 18.26) = 100.000% kept HN PHE 97 - QB ALA 34 9.46 +/- 0.27 0.086% * 0.2707% (0.28 0.02 0.02) = 0.000% HN ALA 12 - QB ALA 34 16.45 +/- 2.22 0.006% * 0.8750% (0.89 0.02 0.02) = 0.000% HN LEU 115 - QB ALA 34 18.71 +/- 0.35 0.001% * 0.2707% (0.28 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2502 (8.09, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.58, support = 3.83, residual support = 26.1: O HN ALA 34 - QB ALA 34 2.06 +/- 0.08 99.996% * 98.4224% (0.58 3.83 26.10) = 100.000% kept HN THR 26 - QB ALA 34 11.44 +/- 0.22 0.004% * 0.2206% (0.25 0.02 0.02) = 0.000% HN LEU 80 - QB ALA 34 15.32 +/- 0.37 0.001% * 0.6064% (0.69 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 34 20.27 +/- 0.24 0.000% * 0.7506% (0.85 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2503 (8.08, 4.13, 54.46 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 3.63, residual support = 26.1: O HN ALA 34 - HA ALA 34 2.78 +/- 0.02 99.653% * 98.3428% (0.87 3.63 26.10) = 99.999% kept HN GLN 32 - HA ALA 34 7.15 +/- 0.06 0.345% * 0.1560% (0.25 0.02 0.43) = 0.001% HN LEU 80 - HA ALA 34 20.44 +/- 0.41 0.001% * 0.5599% (0.89 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 34 26.28 +/- 0.29 0.000% * 0.5308% (0.85 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 22.40 +/- 1.21 0.000% * 0.1243% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 124 26.97 +/- 0.31 0.000% * 0.1219% (0.19 0.02 0.02) = 0.000% HN GLN 32 - HA ALA 124 26.30 +/- 1.22 0.000% * 0.0358% (0.06 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 32.78 +/- 0.86 0.000% * 0.1285% (0.21 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2504 (3.87, 4.13, 54.46 ppm): 16 chemical-shift based assignments, quality = 0.884, support = 2.29, residual support = 6.31: HB THR 39 - HA ALA 34 2.63 +/- 0.39 39.048% * 77.3630% (0.88 2.91 8.58) = 71.458% kept HB3 SER 37 - HA ALA 34 2.37 +/- 0.30 60.866% * 19.8238% (0.89 0.73 0.64) = 28.542% kept QB SER 13 - HA ALA 34 14.94 +/- 3.24 0.016% * 0.5232% (0.87 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 34 7.42 +/- 0.40 0.067% * 0.0949% (0.16 0.02 0.17) = 0.000% HB THR 118 - HA ALA 124 13.97 +/- 0.43 0.001% * 0.0951% (0.16 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 20.45 +/- 0.36 0.000% * 0.4143% (0.69 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 21.59 +/- 0.49 0.000% * 0.5409% (0.89 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 21.03 +/- 1.00 0.000% * 0.3937% (0.65 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 17.89 +/- 1.31 0.000% * 0.1220% (0.20 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 20.52 +/- 1.29 0.000% * 0.1242% (0.21 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 25.09 +/- 1.97 0.000% * 0.1201% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 26.99 +/- 0.75 0.000% * 0.1242% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 34 29.00 +/- 0.43 0.000% * 0.1207% (0.20 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 124 25.95 +/- 1.10 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 34.47 +/- 1.19 0.000% * 0.0904% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 124 30.11 +/- 0.48 0.000% * 0.0277% (0.05 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2505 (4.39, 2.95, 38.12 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 4.01, residual support = 54.1: O T HA ASN 35 - HB2 ASN 35 2.74 +/- 0.06 99.794% * 96.2668% (0.90 4.01 54.06) = 99.999% kept HA LYS+ 99 - HB2 ASN 35 8.58 +/- 0.45 0.111% * 0.4089% (0.76 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 35 9.46 +/- 0.41 0.061% * 0.3461% (0.65 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 11.31 +/- 0.47 0.021% * 0.1493% (0.28 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 14.98 +/- 0.64 0.004% * 0.1272% (0.24 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 35 17.09 +/- 1.27 0.002% * 0.2399% (0.45 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 28 15.47 +/- 0.48 0.003% * 0.1077% (0.20 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 20.53 +/- 2.98 0.001% * 0.2399% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 23.56 +/- 1.16 0.000% * 0.5245% (0.98 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 28 18.32 +/- 1.16 0.001% * 0.0746% (0.14 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 26.27 +/- 0.62 0.000% * 0.4939% (0.92 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 21.75 +/- 2.83 0.001% * 0.0746% (0.14 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 26.80 +/- 0.58 0.000% * 0.2604% (0.49 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 25.93 +/- 0.62 0.000% * 0.1536% (0.29 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 28.45 +/- 1.10 0.000% * 0.1631% (0.30 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 30.40 +/- 0.50 0.000% * 0.2200% (0.41 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 27.00 +/- 0.63 0.000% * 0.0810% (0.15 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 31.72 +/- 0.49 0.000% * 0.0684% (0.13 0.02 0.02) = 0.000% Distance limit 3.35 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 = 5.51, residual support = 54.1: O HN ASN 35 - HB2 ASN 35 2.21 +/- 0.28 99.954% * 98.5885% (0.57 5.51 54.06) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 10.02 +/- 0.48 0.017% * 0.3578% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 9.52 +/- 0.28 0.025% * 0.1113% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 18.78 +/- 2.82 0.001% * 0.3076% (0.49 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 15.49 +/- 0.71 0.001% * 0.1113% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 35 19.06 +/- 2.35 0.001% * 0.2156% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 28 20.09 +/- 2.31 0.001% * 0.0671% (0.11 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 35 22.11 +/- 2.91 0.000% * 0.1107% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 22.29 +/- 2.51 0.000% * 0.0957% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 28 23.65 +/- 3.00 0.000% * 0.0344% (0.05 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.01 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 2.45 +/- 0.27 99.937% * 98.4590% (1.00 3.58 54.06) = 100.000% kept HD21 ASN 35 - HB2 ASN 28 8.71 +/- 0.93 0.056% * 0.1712% (0.31 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 28 13.42 +/- 0.27 0.004% * 0.1309% (0.24 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 18.85 +/- 0.78 0.001% * 0.4206% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 35 19.13 +/- 0.56 0.001% * 0.1530% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 28 19.06 +/- 2.50 0.001% * 0.0427% (0.08 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 35 24.00 +/- 1.73 0.000% * 0.1372% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 29.52 +/- 0.75 0.000% * 0.3338% (0.61 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 24.80 +/- 0.62 0.000% * 0.1038% (0.19 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 28 22.31 +/- 0.49 0.000% * 0.0476% (0.09 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2509 (3.98, 2.95, 38.12 ppm): 24 chemical-shift based assignments, quality = 0.96, support = 2.3, residual support = 7.8: T HA GLN 32 - HB2 ASN 35 2.71 +/- 0.33 84.126% * 77.8078% (0.99 2.22 6.98) = 96.525% kept T HA GLU- 29 - HB2 ASN 28 3.71 +/- 0.04 13.889% * 16.9419% (0.11 4.52 30.73) = 3.470% kept T HA LYS+ 33 - HB2 ASN 35 5.39 +/- 0.23 1.402% * 0.1572% (0.22 0.02 0.64) = 0.003% T HA GLN 32 - HB2 ASN 28 6.93 +/- 0.39 0.379% * 0.2177% (0.31 0.02 0.02) = 0.001% T HA GLU- 29 - HB2 ASN 35 7.84 +/- 0.41 0.144% * 0.2408% (0.34 0.02 0.02) = 0.001% T HA LYS+ 33 - HB2 ASN 28 10.27 +/- 0.20 0.032% * 0.0489% (0.07 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 28 12.07 +/- 0.77 0.013% * 0.0985% (0.14 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 35 16.10 +/- 0.79 0.002% * 0.2650% (0.38 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 28 13.57 +/- 0.44 0.006% * 0.0824% (0.12 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 21.00 +/- 0.67 0.000% * 0.6921% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 17.57 +/- 0.43 0.001% * 0.2153% (0.30 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 35 18.66 +/- 0.72 0.001% * 0.2650% (0.38 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 19.68 +/- 0.95 0.001% * 0.3166% (0.45 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 28 16.23 +/- 0.43 0.002% * 0.0824% (0.12 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 35 20.13 +/- 1.18 0.001% * 0.2650% (0.38 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 21.48 +/- 0.76 0.000% * 0.3166% (0.45 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 21.87 +/- 0.61 0.000% * 0.1835% (0.26 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 27.11 +/- 0.70 0.000% * 0.5898% (0.84 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 29.08 +/- 0.79 0.000% * 0.6921% (0.98 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 28 22.11 +/- 0.93 0.000% * 0.0824% (0.12 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 25.75 +/- 0.62 0.000% * 0.2153% (0.30 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 23.64 +/- 0.80 0.000% * 0.0985% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 35 25.26 +/- 0.84 0.000% * 0.0956% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 28 29.26 +/- 0.80 0.000% * 0.0297% (0.04 0.02 0.02) = 0.000% Distance limit 3.68 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 = 45.3: QB GLU- 36 - HB3 ASN 35 3.63 +/- 0.15 98.888% * 98.5950% (0.99 4.81 45.29) = 99.998% kept HB3 GLU- 29 - HB3 ASN 35 10.69 +/- 0.37 0.160% * 0.3822% (0.92 0.02 0.02) = 0.001% HB2 LYS+ 38 - HB3 ASN 35 8.14 +/- 0.24 0.814% * 0.0725% (0.18 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.14 +/- 0.58 0.135% * 0.2344% (0.57 0.02 0.02) = 0.000% HB3 GLU- 79 - HB3 ASN 35 21.53 +/- 0.85 0.002% * 0.3995% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 25.91 +/- 0.91 0.001% * 0.3164% (0.76 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.684, support = 4.87, residual support = 39.6: QB GLU- 36 - HB2 ASN 35 4.77 +/- 0.22 19.434% * 72.2103% (0.99 5.28 45.29) = 61.262% kept HG3 GLU- 29 - HB2 ASN 28 3.85 +/- 0.45 67.936% * 10.3101% (0.18 4.25 30.73) = 30.578% kept HB3 GLU- 29 - HB2 ASN 28 5.20 +/- 0.45 11.463% * 16.2955% (0.29 4.12 30.73) = 8.154% kept HB3 GLU- 29 - HB2 ASN 35 10.08 +/- 0.53 0.231% * 0.2545% (0.92 0.02 0.02) = 0.003% HB2 LYS+ 38 - HB2 ASN 35 8.50 +/- 0.31 0.576% * 0.0483% (0.18 0.02 0.02) = 0.001% HG3 GLU- 29 - HB2 ASN 35 10.52 +/- 0.48 0.165% * 0.1561% (0.57 0.02 0.02) = 0.001% QB GLU- 36 - HB2 ASN 28 10.81 +/- 0.38 0.139% * 0.0850% (0.31 0.02 0.02) = 0.001% T HB3 GLU- 79 - HB2 ASN 28 13.42 +/- 0.79 0.039% * 0.0828% (0.30 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 20.17 +/- 0.84 0.003% * 0.2661% (0.97 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 ASN 28 19.33 +/- 1.09 0.004% * 0.0655% (0.24 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 24.38 +/- 0.85 0.001% * 0.2107% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 ASN 28 17.07 +/- 0.47 0.009% * 0.0150% (0.05 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.515, support = 2.03, residual support = 6.56: HA GLN 32 - HB3 ASN 35 3.09 +/- 0.35 94.189% * 43.3585% (0.49 2.08 6.98) = 93.473% kept HA LYS+ 33 - HB3 ASN 35 5.14 +/- 0.24 5.521% * 51.6138% (0.92 1.31 0.64) = 6.522% kept HA GLU- 29 - HB3 ASN 35 8.43 +/- 0.40 0.260% * 0.8476% (0.99 0.02 0.02) = 0.005% HA VAL 70 - HB3 ASN 35 12.69 +/- 0.44 0.024% * 0.5532% (0.65 0.02 0.02) = 0.000% T HA VAL 18 - HB3 ASN 35 17.15 +/- 0.60 0.004% * 0.8532% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 20.94 +/- 1.00 0.001% * 0.8532% (1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 22.48 +/- 0.68 0.001% * 0.4499% (0.53 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 28.59 +/- 0.65 0.000% * 0.6535% (0.76 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 28.50 +/- 0.57 0.000% * 0.5532% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 ASN 35 30.61 +/- 0.68 0.000% * 0.2639% (0.31 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2513 (4.39, 2.86, 38.12 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 3.95, residual support = 54.1: O HA ASN 35 - HB3 ASN 35 3.01 +/- 0.03 99.821% * 97.1954% (0.90 3.95 54.06) = 99.999% kept HA LYS+ 99 - HB3 ASN 35 9.43 +/- 0.42 0.110% * 0.4195% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HB3 ASN 35 10.31 +/- 0.29 0.063% * 0.3551% (0.65 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 17.61 +/- 1.40 0.003% * 0.2461% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 20.62 +/- 3.08 0.002% * 0.2461% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 24.34 +/- 1.14 0.000% * 0.5381% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 27.68 +/- 0.54 0.000% * 0.5067% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 28.05 +/- 0.50 0.000% * 0.2672% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 31.74 +/- 0.46 0.000% * 0.2257% (0.41 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2514 (7.37, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 54.1: O HD21 ASN 35 - HB3 ASN 35 2.67 +/- 0.29 99.998% * 98.8497% (1.00 3.26 54.06) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 20.05 +/- 0.60 0.001% * 0.4631% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASN 35 20.02 +/- 0.36 0.001% * 0.1685% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB3 ASN 35 25.49 +/- 1.88 0.000% * 0.1511% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 31.05 +/- 0.59 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2515 (7.76, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 45.3: HN GLU- 36 - HB3 ASN 35 2.42 +/- 0.11 99.771% * 98.9717% (0.97 5.91 45.29) = 99.999% kept HN THR 39 - HB3 ASN 35 6.81 +/- 0.16 0.208% * 0.3112% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HB3 ASN 35 10.86 +/- 1.40 0.017% * 0.2898% (0.84 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 16.09 +/- 0.68 0.001% * 0.3203% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HB3 ASN 35 13.50 +/- 0.42 0.003% * 0.1071% (0.31 0.02 0.02) = 0.000% Distance limit 3.52 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 2.87 +/- 0.21 99.999% * 99.6792% (0.97 5.59 54.06) = 100.000% kept HN ALA 12 - HB3 ASN 35 21.96 +/- 2.96 0.001% * 0.3208% (0.87 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2517 (6.53, 2.86, 38.12 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.26, residual support = 54.1: O HD22 ASN 35 - HB3 ASN 35 3.70 +/- 0.13 100.000% *100.0000% (0.99 3.26 54.06) = 100.000% kept Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2518 (7.77, 2.95, 38.12 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.05, residual support = 45.3: HN GLU- 36 - HB2 ASN 35 3.27 +/- 0.16 98.161% * 98.9280% (0.92 6.05 45.29) = 99.996% kept HN THR 39 - HB2 ASN 35 6.68 +/- 0.20 1.459% * 0.1863% (0.53 0.02 0.02) = 0.003% HN LYS+ 102 - HB2 ASN 35 10.04 +/- 1.38 0.166% * 0.3533% (1.00 0.02 0.02) = 0.001% HN GLU- 36 - HB2 ASN 28 10.87 +/- 0.35 0.077% * 0.1017% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 10.46 +/- 0.49 0.099% * 0.0624% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 14.58 +/- 0.67 0.014% * 0.2005% (0.57 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 15.77 +/- 1.46 0.009% * 0.1099% (0.31 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 14.18 +/- 0.35 0.016% * 0.0580% (0.16 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2519 (4.09, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.86, residual support = 82.9: O T HA GLU- 36 - QB GLU- 36 2.31 +/- 0.18 99.995% * 98.7380% (0.84 4.86 82.85) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 13.17 +/- 0.62 0.003% * 0.1258% (0.26 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 17.22 +/- 0.84 0.001% * 0.1094% (0.22 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 20.95 +/- 0.57 0.000% * 0.2559% (0.53 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 22.79 +/- 0.59 0.000% * 0.3532% (0.73 0.02 0.02) = 0.000% HA ALA 124 - QB GLU- 36 22.87 +/- 1.20 0.000% * 0.1501% (0.31 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 24.35 +/- 0.39 0.000% * 0.0793% (0.16 0.02 0.02) = 0.000% HA ARG+ 54 - QB GLU- 36 29.85 +/- 0.63 0.000% * 0.1083% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 GLU- 29 27.96 +/- 0.97 0.000% * 0.0335% (0.07 0.02 0.02) = 0.000% HA ALA 124 - HB3 GLU- 29 30.10 +/- 1.10 0.000% * 0.0465% (0.10 0.02 0.02) = 0.000% Distance limit 3.08 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 3.45 +/- 0.22 89.745% * 95.6941% (0.45 3.72 19.27) = 99.968% kept HN LYS+ 33 - QB GLU- 36 5.24 +/- 0.30 7.691% * 0.3192% (0.28 0.02 0.02) = 0.029% HN LYS+ 33 - HB3 GLU- 29 6.52 +/- 0.45 2.362% * 0.0989% (0.09 0.02 0.02) = 0.003% HN CYS 21 - HB3 GLU- 29 10.40 +/- 0.69 0.130% * 0.3432% (0.30 0.02 0.02) = 0.001% HN SER 37 - HB3 GLU- 29 11.99 +/- 0.58 0.058% * 0.1595% (0.14 0.02 0.02) = 0.000% HN CYS 21 - QB GLU- 36 16.64 +/- 0.52 0.007% * 1.1080% (0.97 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 21.75 +/- 0.43 0.002% * 0.7427% (0.65 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 18.98 +/- 0.77 0.003% * 0.2301% (0.20 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 24.63 +/- 0.45 0.001% * 0.9959% (0.87 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 27.59 +/- 0.48 0.000% * 0.3085% (0.27 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 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 2.13 +/- 0.07 99.862% * 99.0365% (0.69 7.31 82.85) = 100.000% kept HN THR 39 - QB GLU- 36 6.50 +/- 0.26 0.124% * 0.1096% (0.28 0.02 0.02) = 0.000% HN LYS+ 102 - QB GLU- 36 12.72 +/- 1.24 0.003% * 0.3420% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 10.65 +/- 0.53 0.007% * 0.0839% (0.21 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 GLU- 29 14.02 +/- 0.77 0.001% * 0.0377% (0.10 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 29 13.77 +/- 0.43 0.001% * 0.0340% (0.09 0.02 0.02) = 0.000% HD1 TRP 87 - QB GLU- 36 17.52 +/- 0.44 0.000% * 0.1217% (0.31 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 36 17.23 +/- 0.32 0.000% * 0.0983% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 18.37 +/- 1.43 0.000% * 0.1059% (0.27 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 29 20.69 +/- 0.43 0.000% * 0.0305% (0.08 0.02 0.02) = 0.000% Distance limit 3.21 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 3.10 +/- 0.42 99.980% * 98.4021% (0.28 4.85 82.85) = 100.000% kept HN LYS+ 102 - HG2 GLU- 36 14.20 +/- 1.40 0.017% * 0.6541% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 36 19.00 +/- 0.71 0.002% * 0.9438% (0.65 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 2523 (7.77, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 4.85, residual support = 82.8: HN GLU- 36 - HG3 GLU- 36 3.87 +/- 0.06 96.881% * 98.8132% (0.69 4.85 82.85) = 99.995% kept HN THR 39 - HG3 GLU- 36 7.38 +/- 1.14 2.998% * 0.1649% (0.28 0.02 0.02) = 0.005% HN LYS+ 102 - HG3 GLU- 36 15.04 +/- 1.38 0.033% * 0.5144% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - QB MET 11 18.37 +/- 3.51 0.034% * 0.0508% (0.09 0.02 0.02) = 0.000% HN THR 39 - QB MET 11 18.09 +/- 3.38 0.041% * 0.0205% (0.03 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 36 19.91 +/- 0.63 0.005% * 0.1479% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - HG3 GLU- 36 20.68 +/- 0.61 0.004% * 0.1830% (0.31 0.02 0.02) = 0.000% HN LYS+ 102 - QB MET 11 26.78 +/- 3.78 0.002% * 0.0641% (0.11 0.02 0.02) = 0.000% HD1 TRP 87 - QB MET 11 28.13 +/- 3.05 0.001% * 0.0228% (0.04 0.02 0.02) = 0.000% HN ASP- 105 - QB MET 11 27.80 +/- 2.99 0.001% * 0.0184% (0.03 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2524 (7.78, 4.10, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.47, residual support = 82.9: O HN GLU- 36 - HA GLU- 36 2.82 +/- 0.02 99.982% * 98.5808% (0.28 5.47 82.85) = 100.000% kept HN LYS+ 102 - HA GLU- 36 12.51 +/- 1.37 0.016% * 0.5810% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 36 18.04 +/- 0.46 0.001% * 0.8383% (0.65 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2525 (7.91, 4.03, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.42, residual support = 25.4: O HN SER 37 - HB2 SER 37 3.43 +/- 0.38 99.991% * 98.6642% (0.98 3.42 25.43) = 100.000% kept HN CYS 21 - HB2 SER 37 17.30 +/- 0.66 0.007% * 0.2420% (0.41 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 23.23 +/- 0.73 0.001% * 0.5105% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 24.17 +/- 0.42 0.001% * 0.5833% (0.99 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.528, support = 0.0193, residual support = 0.0193: HN GLN 30 - HB3 SER 37 10.76 +/- 0.36 45.344% * 12.9780% (0.47 0.02 0.02) = 48.174% kept HN GLU- 29 - HB3 SER 37 12.90 +/- 0.27 15.231% * 22.4691% (0.82 0.02 0.02) = 28.015% kept HN VAL 18 - QB SER 13 12.17 +/- 0.76 22.369% * 4.8772% (0.18 0.02 0.02) = 8.931% kept HN GLN 30 - QB SER 13 15.80 +/- 2.80 7.959% * 9.9312% (0.36 0.02 0.02) = 6.471% kept HN GLU- 29 - QB SER 13 17.69 +/- 2.89 3.614% * 17.1942% (0.63 0.02 0.02) = 5.087% kept HN VAL 18 - HB3 SER 37 15.77 +/- 0.62 4.748% * 6.3735% (0.23 0.02 0.02) = 2.477% HN ASP- 86 - HB3 SER 37 22.38 +/- 0.60 0.564% * 14.8290% (0.54 0.02 0.02) = 0.685% HN ASP- 86 - QB SER 13 27.54 +/- 2.31 0.171% * 11.3477% (0.41 0.02 0.02) = 0.159% Distance limit 3.89 A violated in 20 structures by 5.60 A, eliminated. Peak unassigned. Peak 2527 (7.88, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 209.2: O HN LYS+ 38 - HA LYS+ 38 2.22 +/- 0.01 97.649% * 99.5703% (0.92 6.07 209.19) = 99.998% kept HN SER 37 - HA LYS+ 38 4.34 +/- 0.12 1.767% * 0.0886% (0.25 0.02 8.50) = 0.002% HN LYS+ 38 - HA GLU- 100 5.78 +/- 0.94 0.498% * 0.0198% (0.06 0.02 0.02) = 0.000% HN SER 37 - HA GLU- 100 7.61 +/- 0.77 0.073% * 0.0054% (0.02 0.02 0.02) = 0.000% HN LEU 31 - HA LYS+ 38 10.93 +/- 0.36 0.007% * 0.0548% (0.15 0.02 0.02) = 0.000% HN LEU 31 - HA GLU- 100 11.60 +/- 0.57 0.005% * 0.0033% (0.01 0.02 0.02) = 0.000% HN ASP- 62 - HA LYS+ 38 22.05 +/- 0.34 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HN ARG+ 54 - HA LYS+ 38 30.23 +/- 0.38 0.000% * 0.1729% (0.49 0.02 0.02) = 0.000% HN ASP- 62 - HA GLU- 100 22.61 +/- 0.38 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA GLU- 100 29.89 +/- 0.31 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.75, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.29, residual support = 15.2: O HN THR 39 - HA LYS+ 38 3.01 +/- 0.02 90.526% * 98.6782% (0.92 5.29 15.19) = 99.988% kept HN GLU- 36 - HA LYS+ 38 5.57 +/- 0.09 2.281% * 0.3820% (0.95 0.02 0.63) = 0.010% HN LYS+ 102 - HA GLU- 100 5.02 +/- 0.57 5.193% * 0.0195% (0.05 0.02 0.02) = 0.001% HN LYS+ 102 - HA LYS+ 38 8.41 +/- 1.43 0.311% * 0.3234% (0.80 0.02 0.02) = 0.001% HN THR 39 - HA GLU- 100 6.35 +/- 0.81 1.373% * 0.0225% (0.06 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 100 7.90 +/- 0.55 0.305% * 0.0231% (0.06 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 18.09 +/- 0.70 0.002% * 0.3820% (0.95 0.02 0.02) = 0.000% HN TRP 27 - HA LYS+ 38 17.13 +/- 0.37 0.003% * 0.1378% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA GLU- 100 16.48 +/- 0.63 0.004% * 0.0231% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA GLU- 100 17.45 +/- 0.61 0.002% * 0.0083% (0.02 0.02 0.02) = 0.000% Distance limit 3.58 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 = 8.49: HN SER 37 - HB2 LYS+ 38 5.85 +/- 0.40 99.888% * 32.1378% (1.00 0.02 8.50) = 99.930% kept HN ILE 119 - HB2 LYS+ 38 22.25 +/- 0.58 0.037% * 25.7912% (0.80 0.02 0.02) = 0.030% HN ILE 89 - HB2 LYS+ 38 24.00 +/- 0.82 0.023% * 31.0842% (0.97 0.02 0.02) = 0.023% HN CYS 21 - HB2 LYS+ 38 20.91 +/- 0.47 0.052% * 10.9869% (0.34 0.02 0.02) = 0.018% Distance limit 3.77 A violated in 20 structures by 2.07 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.501, support = 0.02, residual support = 13.5: HN THR 39 - HB2 LYS+ 38 4.45 +/- 0.21 93.788% * 16.1113% (0.45 0.02 15.19) = 88.278% kept HN GLU- 36 - HB2 LYS+ 38 7.41 +/- 0.21 4.437% * 31.1721% (0.87 0.02 0.63) = 8.080% kept HN LYS+ 102 - HB2 LYS+ 38 9.57 +/- 1.50 1.765% * 35.2246% (0.98 0.02 0.02) = 3.631% kept HD1 TRP 87 - HB2 LYS+ 38 20.44 +/- 0.76 0.011% * 17.4920% (0.49 0.02 0.02) = 0.011% Distance limit 3.37 A violated in 20 structures by 1.03 A, eliminated. Peak unassigned. Peak 2531 (7.89, 1.32, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 209.2: HN LYS+ 38 - HG2 LYS+ 38 2.53 +/- 0.16 96.545% * 99.4004% (0.80 5.85 209.19) = 99.994% kept HN SER 37 - HG2 LYS+ 38 4.50 +/- 0.05 3.184% * 0.1592% (0.38 0.02 8.50) = 0.005% HN LYS+ 38 - HG2 LYS+ 99 7.21 +/- 0.47 0.214% * 0.0926% (0.22 0.02 0.02) = 0.000% HN SER 37 - HG2 LYS+ 99 8.93 +/- 0.46 0.057% * 0.0434% (0.10 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 38 23.83 +/- 0.85 0.000% * 0.0945% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 99 19.98 +/- 0.43 0.000% * 0.0257% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 38 32.69 +/- 0.43 0.000% * 0.1447% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 99 27.23 +/- 0.38 0.000% * 0.0394% (0.09 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2532 (7.89, 1.26, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.789, support = 5.52, residual support = 203.9: HN LYS+ 38 - HG3 LYS+ 38 3.28 +/- 0.33 92.745% * 71.8300% (0.80 5.54 209.19) = 97.349% kept HN SER 37 - HG3 LYS+ 38 5.12 +/- 0.56 6.496% * 27.9288% (0.38 4.60 8.50) = 2.651% kept HN LYS+ 38 - HG3 LYS+ 99 8.03 +/- 0.66 0.591% * 0.0270% (0.08 0.02 0.02) = 0.000% HN SER 37 - HG3 LYS+ 99 9.88 +/- 0.76 0.166% * 0.0127% (0.04 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 38 24.63 +/- 1.09 0.001% * 0.0721% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 20.44 +/- 0.41 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 38 33.18 +/- 0.60 0.000% * 0.1104% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 99 27.85 +/- 0.55 0.000% * 0.0115% (0.04 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.01 A, kept. Peak 2533 (7.75, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.953, support = 3.22, residual support = 32.7: O HN THR 39 - HA THR 39 2.89 +/- 0.03 95.533% * 76.3597% (0.97 3.26 33.11) = 98.774% kept HN LYS+ 102 - HA ILE 103 4.89 +/- 0.16 4.195% * 21.5587% (0.24 3.71 22.55) = 1.225% HN GLU- 36 - HA THR 39 8.41 +/- 0.20 0.160% * 0.4347% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HA THR 39 10.30 +/- 1.11 0.058% * 0.3520% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 11.78 +/- 0.55 0.022% * 0.1570% (0.32 0.02 0.10) = 0.000% HN THR 39 - HA ILE 103 12.24 +/- 0.53 0.017% * 0.1546% (0.32 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.60 +/- 0.55 0.006% * 0.1436% (0.30 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 18.84 +/- 0.40 0.001% * 0.4751% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.63 +/- 0.37 0.002% * 0.1993% (0.41 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 17.01 +/- 0.48 0.002% * 0.0658% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 17.20 +/- 0.64 0.002% * 0.0247% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 25.79 +/- 0.52 0.000% * 0.0748% (0.15 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2534 (8.87, 4.27, 62.55 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 4.12, residual support = 24.1: O HN LEU 40 - HA THR 39 2.30 +/- 0.01 99.668% * 99.1544% (0.57 4.12 24.13) = 99.999% kept HN GLY 101 - HA ILE 103 6.16 +/- 0.21 0.278% * 0.1705% (0.20 0.02 0.02) = 0.000% HN GLY 101 - HA THR 39 8.68 +/- 0.94 0.043% * 0.5160% (0.61 0.02 0.02) = 0.000% HN LEU 40 - HA ILE 103 10.63 +/- 0.39 0.011% * 0.1591% (0.19 0.02 0.02) = 0.000% Distance limit 2.87 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 = 3.22, residual support = 33.1: O HN THR 39 - HB THR 39 2.67 +/- 0.13 99.677% * 98.0042% (0.97 3.22 33.11) = 99.998% kept HN GLU- 36 - HB THR 39 7.11 +/- 0.29 0.297% * 0.5649% (0.90 0.02 0.02) = 0.002% HN LYS+ 102 - HB THR 39 11.31 +/- 1.16 0.021% * 0.4574% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HB THR 39 15.01 +/- 0.51 0.004% * 0.2590% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 17.33 +/- 0.53 0.001% * 0.6174% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HB THR 39 24.60 +/- 0.52 0.000% * 0.0972% (0.15 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2536 (8.88, 3.86, 70.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.98, residual support = 24.1: HN LEU 40 - HB THR 39 3.73 +/- 0.12 99.516% * 99.9104% (0.98 3.98 24.13) = 100.000% kept HN GLY 101 - HB THR 39 9.35 +/- 0.90 0.484% * 0.0896% (0.18 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2539 (8.16, 1.26, 21.81 ppm): 15 chemical-shift based assignments, quality = 0.596, support = 0.02, residual support = 0.02: HN LEU 71 - QG2 THR 39 2.91 +/- 0.41 99.918% * 9.9077% (0.60 0.02 0.02) = 99.954% kept HN GLU- 114 - QB ALA 91 12.45 +/- 1.34 0.032% * 6.6763% (0.40 0.02 0.02) = 0.021% HN GLN 116 - QB ALA 91 14.60 +/- 1.33 0.010% * 5.6891% (0.34 0.02 0.02) = 0.006% HN PHE 60 - QG2 THR 39 15.04 +/- 0.44 0.006% * 4.9200% (0.30 0.02 0.02) = 0.003% HN PHE 60 - QB ALA 91 13.86 +/- 1.02 0.013% * 2.3233% (0.14 0.02 0.02) = 0.003% HN THR 118 - QG2 THR 39 16.55 +/- 0.42 0.004% * 8.1660% (0.49 0.02 0.02) = 0.003% HN THR 118 - QB ALA 91 15.28 +/- 1.28 0.007% * 3.8562% (0.23 0.02 0.02) = 0.003% HN GLN 116 - QG2 THR 39 18.89 +/- 0.45 0.002% * 12.0477% (0.72 0.02 0.02) = 0.002% HN LEU 71 - QG2 THR 23 16.70 +/- 0.31 0.003% * 5.5597% (0.33 0.02 0.02) = 0.002% HN GLU- 114 - QG2 THR 39 20.54 +/- 0.34 0.001% * 14.1381% (0.85 0.02 0.02) = 0.001% HN LEU 71 - QB ALA 91 20.46 +/- 0.75 0.001% * 4.6786% (0.28 0.02 0.02) = 0.001% HN PHE 60 - QG2 THR 23 19.39 +/- 0.26 0.001% * 2.7609% (0.17 0.02 0.02) = 0.000% HN GLU- 114 - QG2 THR 23 25.43 +/- 0.44 0.000% * 7.9335% (0.48 0.02 0.02) = 0.000% HN GLN 116 - QG2 THR 23 25.50 +/- 0.38 0.000% * 6.7605% (0.41 0.02 0.02) = 0.000% HN THR 118 - QG2 THR 23 24.89 +/- 0.36 0.000% * 4.5823% (0.28 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2540 (8.89, 1.26, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 3.73, residual support = 24.1: HN LEU 40 - QG2 THR 39 2.34 +/- 0.22 99.999% * 99.4493% (0.66 3.73 24.13) = 100.000% kept HN LEU 40 - QG2 THR 23 19.53 +/- 0.35 0.000% * 0.2990% (0.37 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 21.89 +/- 0.79 0.000% * 0.2517% (0.31 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2541 (7.74, 1.25, 21.56 ppm): 24 chemical-shift based assignments, quality = 0.596, support = 3.09, residual support = 13.3: O HN ALA 91 - QB ALA 91 2.32 +/- 0.13 93.033% * 56.8112% (0.61 3.08 12.41) = 95.500% kept HN THR 39 - QG2 THR 39 3.67 +/- 0.09 6.305% * 39.4956% (0.38 3.43 33.11) = 4.500% kept HN TRP 27 - QG2 THR 23 5.53 +/- 0.15 0.535% * 0.0591% (0.10 0.02 2.02) = 0.001% HN GLU- 36 - QG2 THR 39 7.74 +/- 0.29 0.073% * 0.1080% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 91 10.71 +/- 0.59 0.010% * 0.4655% (0.76 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 91 10.84 +/- 0.85 0.010% * 0.1519% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 39 10.41 +/- 0.89 0.014% * 0.0640% (0.11 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 14.09 +/- 0.50 0.002% * 0.2655% (0.44 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 16.80 +/- 0.50 0.001% * 0.5623% (0.92 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 23 11.31 +/- 0.31 0.007% * 0.0489% (0.08 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 15.54 +/- 0.90 0.001% * 0.3205% (0.53 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 14.54 +/- 0.49 0.002% * 0.1513% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 15.89 +/- 0.46 0.001% * 0.2198% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 39 14.63 +/- 0.38 0.002% * 0.0717% (0.12 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 23.40 +/- 0.74 0.000% * 0.4878% (0.80 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 23 15.92 +/- 0.80 0.001% * 0.0388% (0.06 0.02 0.02) = 0.000% HN LYS+ 102 - QB ALA 91 19.64 +/- 0.88 0.000% * 0.1356% (0.22 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 21.36 +/- 0.42 0.000% * 0.1745% (0.29 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 23 15.12 +/- 0.37 0.001% * 0.0160% (0.03 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 23 18.46 +/- 0.25 0.000% * 0.0513% (0.08 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 23 16.65 +/- 0.18 0.001% * 0.0240% (0.04 0.02 0.02) = 0.000% HN GLU- 36 - QB ALA 91 24.30 +/- 0.76 0.000% * 0.2286% (0.38 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 23 18.99 +/- 0.33 0.000% * 0.0337% (0.06 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 23 20.43 +/- 1.11 0.000% * 0.0143% (0.02 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2542 (8.47, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 8.96: HN MET 92 - QB ALA 91 3.07 +/- 0.28 99.535% * 96.4917% (0.87 3.03 8.96) = 99.998% kept HN THR 46 - QB ALA 91 8.80 +/- 0.19 0.194% * 0.7189% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QB ALA 91 11.74 +/- 1.33 0.066% * 0.2502% (0.34 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 39 11.93 +/- 0.46 0.032% * 0.3004% (0.41 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 23 9.71 +/- 0.25 0.112% * 0.0669% (0.09 0.02 0.02) = 0.000% HN LYS+ 74 - QB ALA 91 15.19 +/- 0.37 0.008% * 0.6362% (0.87 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 16.10 +/- 2.71 0.014% * 0.1822% (0.25 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 23 12.15 +/- 0.49 0.029% * 0.0756% (0.10 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 17.05 +/- 0.35 0.004% * 0.3395% (0.46 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 23 17.08 +/- 0.67 0.004% * 0.0669% (0.09 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 22.57 +/- 0.38 0.001% * 0.3004% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 39 21.89 +/- 0.38 0.001% * 0.1181% (0.16 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 23 22.58 +/- 2.44 0.001% * 0.0406% (0.06 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 34.38 +/- 1.98 0.000% * 0.3859% (0.53 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 23 25.00 +/- 0.45 0.000% * 0.0263% (0.04 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.02 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.622, support = 5.82, residual support = 97.2: HA LEU 40 - QD2 LEU 40 2.16 +/- 0.31 86.680% * 63.1065% (0.61 6.10 104.36) = 92.106% kept HA LYS+ 99 - QD2 LEU 40 3.09 +/- 0.35 13.270% * 35.3303% (0.80 2.59 14.06) = 7.894% kept HA ASN 35 - QD2 LEU 40 8.10 +/- 0.41 0.034% * 0.3151% (0.92 0.02 0.02) = 0.000% HA LEU 123 - QD2 LEU 40 10.46 +/- 0.82 0.011% * 0.3383% (0.99 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 40 14.29 +/- 0.39 0.001% * 0.3229% (0.95 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 13.24 +/- 0.94 0.002% * 0.1403% (0.41 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 14.93 +/- 0.40 0.001% * 0.1530% (0.45 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 16.49 +/- 0.38 0.001% * 0.1530% (0.45 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 18.12 +/- 2.12 0.001% * 0.1403% (0.41 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.40, 0.91, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 4.63, residual support = 104.3: HA LEU 40 - QD1 LEU 40 3.90 +/- 0.10 87.342% * 97.6326% (0.99 4.63 104.36) = 99.978% kept HA LYS+ 99 - QD1 LEU 40 5.59 +/- 0.28 10.642% * 0.1314% (0.31 0.02 14.06) = 0.016% HA LEU 123 - QD1 LEU 40 8.37 +/- 0.79 1.099% * 0.2583% (0.61 0.02 0.02) = 0.003% HA ASN 35 - QD1 LEU 40 10.06 +/- 0.26 0.301% * 0.1909% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - QD1 LEU 40 12.33 +/- 1.01 0.103% * 0.3819% (0.90 0.02 0.02) = 0.000% HA GLN 17 - QD1 LEU 40 10.97 +/- 0.59 0.188% * 0.1314% (0.31 0.02 0.02) = 0.000% HA SER 37 - QD1 LEU 40 11.08 +/- 0.11 0.168% * 0.1314% (0.31 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 40 13.39 +/- 0.33 0.055% * 0.3931% (0.92 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 13.37 +/- 0.30 0.055% * 0.2073% (0.49 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 17.32 +/- 1.92 0.018% * 0.3819% (0.90 0.02 0.02) = 0.000% HA THR 46 - QD1 LEU 40 14.76 +/- 0.21 0.030% * 0.1598% (0.38 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.13 A, kept. Peak 2545 (2.77, 0.91, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.655, support = 0.0199, residual support = 0.0199: T HB3 HIS 122 - QD1 LEU 40 5.39 +/- 1.24 83.079% * 30.4714% (0.69 0.02 0.02) = 91.191% kept QE LYS+ 121 - QD1 LEU 40 7.97 +/- 0.95 15.194% * 15.1316% (0.34 0.02 0.02) = 8.282% kept QE LYS+ 74 - QD1 LEU 40 11.40 +/- 0.79 1.503% * 7.7688% (0.18 0.02 0.02) = 0.421% HB3 ASP- 78 - QD1 LEU 40 20.43 +/- 0.44 0.043% * 39.7836% (0.90 0.02 0.02) = 0.061% QB CYS 50 - QD1 LEU 40 16.00 +/- 0.37 0.181% * 6.8446% (0.15 0.02 0.02) = 0.045% Distance limit 3.78 A violated in 15 structures by 1.46 A, eliminated. Peak unassigned. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.875, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD1 LEU 40 8.53 +/- 0.33 73.599% * 23.0961% (0.84 0.02 0.02) = 70.424% kept HE21 GLN 30 - QD1 LEU 40 10.58 +/- 0.89 22.670% * 27.6510% (1.00 0.02 0.02) = 25.970% kept HD1 TRP 27 - QD1 LEU 40 14.24 +/- 0.36 3.440% * 23.0961% (0.84 0.02 0.02) = 3.292% kept HH2 TRP 49 - QD1 LEU 40 21.49 +/- 0.44 0.290% * 26.1568% (0.95 0.02 0.02) = 0.315% Distance limit 3.81 A violated in 20 structures by 4.28 A, eliminated. Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.903, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD2 LEU 40 9.63 +/- 0.38 50.611% * 23.0961% (0.84 0.02 0.02) = 46.976% kept HE21 GLN 30 - QD2 LEU 40 10.14 +/- 0.98 38.978% * 27.6510% (1.00 0.02 0.02) = 43.313% kept HD1 TRP 27 - QD2 LEU 40 12.59 +/- 0.54 10.016% * 23.0961% (0.84 0.02 0.02) = 9.296% kept HH2 TRP 49 - QD2 LEU 40 21.62 +/- 0.38 0.395% * 26.1568% (0.95 0.02 0.02) = 0.416% Distance limit 3.63 A violated in 20 structures by 4.93 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.11, residual support = 12.5: HN VAL 41 - QD2 LEU 40 2.04 +/- 0.45 100.000% *100.0000% (0.73 4.11 12.53) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.7, residual support = 10.4: HN LEU 98 - QD2 LEU 40 2.72 +/- 0.24 100.000% *100.0000% (0.97 4.70 10.35) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.88, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.69, residual support = 104.4: O HN LEU 40 - HB3 LEU 40 2.63 +/- 0.21 99.886% * 99.8649% (0.98 4.69 104.36) = 100.000% kept HN GLY 101 - HB3 LEU 40 8.81 +/- 0.95 0.113% * 0.0761% (0.18 0.02 0.02) = 0.000% HN LEU 40 - HB3 LEU 115 18.62 +/- 0.87 0.001% * 0.0500% (0.12 0.02 0.02) = 0.000% HN GLY 101 - HB3 LEU 115 20.43 +/- 0.70 0.000% * 0.0089% (0.02 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2551 (8.89, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 5.06, residual support = 104.4: O HN LEU 40 - HB2 LEU 40 2.29 +/- 0.21 99.936% * 99.9636% (0.76 5.06 104.36) = 100.000% kept HN LEU 40 - HB2 LEU 67 8.26 +/- 0.74 0.064% * 0.0364% (0.07 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2552 (0.17, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 3.99, residual support = 32.0: QG2 VAL 70 - HB2 LEU 40 2.64 +/- 0.66 81.370% * 99.9538% (0.80 3.99 32.02) = 99.989% kept QG2 VAL 70 - HB2 LEU 67 3.94 +/- 0.57 18.630% * 0.0462% (0.07 0.02 0.12) = 0.011% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 32.0: T QG2 VAL 70 - HB3 LEU 40 2.41 +/- 0.76 99.984% * 99.9412% (0.98 3.99 32.02) = 100.000% kept T QG2 VAL 70 - HB3 LEU 115 12.46 +/- 0.72 0.016% * 0.0588% (0.12 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.227, support = 4.36, residual support = 98.4: O T HA LEU 40 - HG LEU 40 3.00 +/- 0.15 86.509% * 42.7098% (0.18 4.60 104.36) = 93.461% kept HA LYS+ 99 - HG LEU 40 4.84 +/- 0.33 5.172% * 49.2548% (0.98 0.95 14.06) = 6.443% kept HA ASP- 113 - HG LEU 115 5.89 +/- 1.34 3.021% * 0.5666% (0.53 0.02 0.02) = 0.043% HA ILE 56 - HG LEU 115 5.42 +/- 0.35 2.838% * 0.5324% (0.50 0.02 0.02) = 0.038% HA PHE 59 - HG LEU 115 6.19 +/- 0.95 2.172% * 0.2094% (0.20 0.02 22.18) = 0.012% T HA ASN 35 - HG LEU 40 10.25 +/- 0.37 0.058% * 0.9507% (0.90 0.02 0.02) = 0.001% HA LEU 123 - HG LEU 40 11.83 +/- 1.16 0.029% * 0.8101% (0.76 0.02 0.02) = 0.001% HA LYS+ 99 - HG LEU 73 10.90 +/- 0.71 0.042% * 0.1937% (0.18 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 73 11.27 +/- 0.67 0.035% * 0.1772% (0.17 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 115 13.41 +/- 0.76 0.012% * 0.4690% (0.44 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 73 9.60 +/- 0.54 0.090% * 0.0346% (0.03 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 40 14.46 +/- 0.64 0.008% * 0.3616% (0.34 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 40 17.60 +/- 0.76 0.002% * 0.9196% (0.87 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 40 20.33 +/- 0.43 0.001% * 0.9786% (0.92 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 115 19.83 +/- 1.20 0.001% * 0.6016% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 73 17.20 +/- 0.36 0.003% * 0.1714% (0.16 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 73 15.97 +/- 0.35 0.004% * 0.0674% (0.06 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 73 19.40 +/- 0.80 0.001% * 0.1510% (0.14 0.02 0.02) = 0.000% T HA LEU 40 - HG LEU 115 18.74 +/- 1.28 0.002% * 0.1075% (0.10 0.02 0.02) = 0.000% T HA ASN 35 - HG LEU 115 25.35 +/- 1.27 0.000% * 0.5504% (0.52 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 73 23.99 +/- 0.48 0.000% * 0.1824% (0.17 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 2556 (0.18, 1.46, 26.98 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.48, residual support = 32.0: T QG2 VAL 70 - HG LEU 40 3.08 +/- 0.87 97.284% * 99.5621% (0.98 3.48 32.02) = 99.997% kept T QG2 VAL 70 - HG LEU 73 6.39 +/- 0.24 2.687% * 0.1067% (0.18 0.02 0.02) = 0.003% T QG2 VAL 70 - HG LEU 115 13.47 +/- 1.17 0.029% * 0.3312% (0.57 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 5 structures by 0.19 A, kept. Peak 2557 (0.17, 0.91, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.47, residual support = 32.0: QG2 VAL 70 - QD1 LEU 40 1.92 +/- 0.24 100.000% *100.0000% (0.80 3.47 32.02) = 100.000% kept Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 2558 (0.20, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.49, residual support = 32.0: QG2 VAL 70 - QD2 LEU 40 2.95 +/- 0.44 100.000% *100.0000% (0.53 4.49 32.02) = 100.000% kept Distance limit 3.23 A violated in 1 structures by 0.05 A, kept. Peak 2559 (0.66, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: QG2 ILE 19 - QD2 LEU 40 10.07 +/- 0.60 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.62 A violated in 20 structures by 7.45 A, eliminated. Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.75, support = 4.45, residual support = 104.4: O T HG LEU 40 - QD2 LEU 40 2.11 +/- 0.02 73.893% * 32.8228% (0.65 3.75 104.36) = 58.620% kept O HB3 LEU 40 - QD2 LEU 40 2.61 +/- 0.38 25.920% * 66.0511% (0.90 5.44 104.36) = 41.379% kept HG LEU 67 - QD2 LEU 40 7.01 +/- 1.41 0.120% * 0.2068% (0.76 0.02 0.02) = 0.001% T HG LEU 73 - QD2 LEU 40 8.00 +/- 0.81 0.033% * 0.0536% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD2 LEU 40 8.55 +/- 0.84 0.023% * 0.0752% (0.28 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 10.36 +/- 0.45 0.005% * 0.2700% (1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 12.15 +/- 0.67 0.002% * 0.1751% (0.65 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 13.29 +/- 1.13 0.001% * 0.2700% (1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD2 LEU 40 12.62 +/- 0.80 0.002% * 0.0752% (0.28 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 2561 (1.75, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.23, support = 1.78, residual support = 14.1: T HB3 LYS+ 99 - QD2 LEU 40 2.20 +/- 0.36 91.424% * 37.5597% (0.22 1.72 14.06) = 87.113% kept T HB2 LYS+ 99 - QD2 LEU 40 3.55 +/- 0.35 8.521% * 59.6103% (0.28 2.19 14.06) = 12.886% kept HB VAL 43 - QD2 LEU 40 7.67 +/- 0.42 0.050% * 0.7352% (0.38 0.02 0.02) = 0.001% HB ILE 89 - QD2 LEU 40 13.73 +/- 0.38 0.001% * 1.1881% (0.61 0.02 0.02) = 0.000% QG1 ILE 56 - QD2 LEU 40 11.66 +/- 0.37 0.004% * 0.3022% (0.15 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 40 18.41 +/- 0.44 0.000% * 0.6046% (0.31 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 2562 (3.47, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.283, support = 0.0196, residual support = 0.0196: HB2 HIS 122 - QD2 LEU 40 6.86 +/- 0.89 74.951% * 19.5836% (0.31 0.02 0.02) = 82.998% kept HA LEU 63 - QD2 LEU 40 8.45 +/- 0.42 24.124% * 11.1120% (0.18 0.02 0.02) = 15.158% kept HA LYS+ 112 - QD2 LEU 40 15.23 +/- 0.37 0.688% * 35.9222% (0.57 0.02 0.02) = 1.397% HB2 HIS 22 - QD2 LEU 40 18.38 +/- 0.68 0.237% * 33.3822% (0.53 0.02 0.02) = 0.447% Distance limit 3.59 A violated in 20 structures by 2.93 A, eliminated. Peak unassigned. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.66, residual support = 14.1: QE LYS+ 99 - QD2 LEU 40 3.47 +/- 0.36 99.304% * 98.8132% (0.69 4.66 14.06) = 99.996% kept QE LYS+ 102 - QD2 LEU 40 8.79 +/- 0.59 0.484% * 0.6171% (1.00 0.02 0.02) = 0.003% QE LYS+ 38 - QD2 LEU 40 9.94 +/- 0.34 0.212% * 0.5697% (0.92 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 2564 (2.37, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.11, residual support = 1.99: T HB3 PHE 97 - QD2 LEU 40 2.75 +/- 0.29 99.589% * 93.3389% (0.84 1.11 1.99) = 99.992% kept HB2 GLU- 100 - QD2 LEU 40 7.19 +/- 0.25 0.379% * 2.0004% (0.99 0.02 0.02) = 0.008% QG GLN 32 - QD2 LEU 40 11.44 +/- 0.39 0.024% * 0.6884% (0.34 0.02 0.02) = 0.000% HB2 GLN 116 - QD2 LEU 40 15.12 +/- 0.39 0.004% * 1.9092% (0.95 0.02 0.02) = 0.000% QG GLU- 79 - QD2 LEU 40 16.89 +/- 0.76 0.002% * 1.3056% (0.65 0.02 0.02) = 0.000% HB2 PRO 58 - QD2 LEU 40 16.31 +/- 0.40 0.003% * 0.7575% (0.38 0.02 0.02) = 0.000% Distance limit 4.27 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 = 104.4: O T HB2 LEU 40 - QD1 LEU 40 2.40 +/- 0.29 96.977% * 98.5824% (0.84 4.44 104.36) = 99.993% kept T HB2 LEU 67 - QD1 LEU 40 4.77 +/- 0.94 2.949% * 0.2185% (0.41 0.02 0.02) = 0.007% HB VAL 18 - QD1 LEU 40 9.80 +/- 0.93 0.030% * 0.3651% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - QD1 LEU 40 9.12 +/- 0.24 0.039% * 0.2383% (0.45 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 LEU 40 15.51 +/- 1.81 0.005% * 0.1052% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 19.29 +/- 0.30 0.000% * 0.4906% (0.92 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2566 (1.96, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.44, residual support = 104.4: O HB2 LEU 40 - QD2 LEU 40 3.04 +/- 0.24 98.893% * 96.0608% (0.34 5.44 104.36) = 99.989% kept T HB2 LEU 67 - QD2 LEU 40 6.86 +/- 0.73 1.015% * 0.9281% (0.90 0.02 0.02) = 0.010% HB VAL 18 - QD2 LEU 40 10.70 +/- 1.28 0.069% * 1.0349% (1.00 0.02 0.02) = 0.001% HB2 LEU 115 - QD2 LEU 40 13.16 +/- 0.51 0.017% * 0.5445% (0.53 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 40 16.69 +/- 0.58 0.004% * 0.5037% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 40 20.08 +/- 0.38 0.001% * 0.9281% (0.90 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.759, support = 4.24, residual support = 104.4: O HG LEU 40 - QD1 LEU 40 2.11 +/- 0.02 63.216% * 39.4076% (0.65 4.08 104.36) = 54.953% kept O T HB3 LEU 40 - QD1 LEU 40 2.37 +/- 0.25 34.399% * 59.3493% (0.90 4.43 104.36) = 45.035% kept T HG LEU 67 - QD1 LEU 40 4.78 +/- 1.72 2.352% * 0.2283% (0.76 0.02 0.02) = 0.012% QB ALA 120 - QD1 LEU 40 9.20 +/- 0.41 0.010% * 0.2981% (1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 LEU 40 8.67 +/- 0.32 0.013% * 0.0591% (0.20 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 12.37 +/- 1.05 0.002% * 0.2981% (1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - QD1 LEU 40 11.45 +/- 0.71 0.003% * 0.1933% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 40 10.77 +/- 1.03 0.005% * 0.0831% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 40 12.45 +/- 0.46 0.002% * 0.0831% (0.28 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 2568 (0.91, 1.94, 42.31 ppm): 6 chemical-shift based assignments, quality = 0.975, support = 4.44, residual support = 103.2: O T QD1 LEU 40 - HB2 LEU 40 2.40 +/- 0.29 72.154% * 92.1121% (1.00 4.44 104.36) = 97.276% kept O QD2 LEU 67 - HB2 LEU 67 2.96 +/- 0.30 25.432% * 7.3076% (0.08 4.26 60.46) = 2.720% kept QD2 LEU 67 - HB2 LEU 40 6.24 +/- 1.28 0.469% * 0.3720% (0.90 0.02 0.02) = 0.003% T QD1 LEU 40 - HB2 LEU 67 4.77 +/- 0.94 1.944% * 0.0382% (0.09 0.02 0.02) = 0.001% QG1 VAL 108 - HB2 LEU 40 17.45 +/- 0.79 0.001% * 0.1557% (0.38 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 67 17.12 +/- 0.90 0.001% * 0.0143% (0.03 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2569 (0.91, 1.48, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 104.4: O T QD1 LEU 40 - HB3 LEU 40 2.37 +/- 0.25 99.226% * 99.3101% (1.00 4.43 104.36) = 99.997% kept QD2 LEU 67 - HB3 LEU 40 6.29 +/- 1.41 0.704% * 0.4021% (0.90 0.02 0.02) = 0.003% QG1 VAL 108 - HB3 LEU 115 8.84 +/- 0.50 0.051% * 0.0197% (0.04 0.02 0.02) = 0.000% T QD1 LEU 40 - HB3 LEU 115 11.45 +/- 0.71 0.010% * 0.0526% (0.12 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LEU 115 11.98 +/- 1.76 0.009% * 0.0472% (0.11 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 40 17.13 +/- 0.72 0.001% * 0.1683% (0.38 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2570 (0.99, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.867, support = 3.75, residual support = 104.3: O T QD2 LEU 40 - HG LEU 40 2.11 +/- 0.02 76.780% * 96.0765% (0.87 3.75 104.36) = 99.986% kept T QD1 LEU 67 - HG LEU 40 5.50 +/- 1.58 0.695% * 0.4935% (0.84 0.02 0.02) = 0.005% QD2 LEU 71 - HG LEU 73 4.36 +/- 1.82 17.430% * 0.0193% (0.03 0.02 0.02) = 0.005% QD1 ILE 119 - HG LEU 115 3.93 +/- 0.63 4.942% * 0.0599% (0.10 0.02 11.77) = 0.004% QG2 ILE 103 - HG LEU 40 8.31 +/- 0.38 0.021% * 0.4290% (0.73 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 73 8.00 +/- 0.81 0.033% * 0.0955% (0.16 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 40 8.17 +/- 1.26 0.030% * 0.1035% (0.18 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 73 8.04 +/- 0.36 0.026% * 0.0955% (0.16 0.02 0.33) = 0.000% T QD1 LEU 67 - HG LEU 73 8.78 +/- 0.88 0.019% * 0.0920% (0.16 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 115 11.41 +/- 2.09 0.005% * 0.2857% (0.48 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 73 9.53 +/- 0.44 0.010% * 0.0668% (0.11 0.02 45.43) = 0.000% QG2 ILE 103 - HG LEU 115 12.58 +/- 0.77 0.002% * 0.2484% (0.42 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 115 13.29 +/- 1.13 0.001% * 0.2967% (0.50 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 40 15.15 +/- 1.29 0.001% * 0.5125% (0.87 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 11.89 +/- 0.81 0.003% * 0.0800% (0.14 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 40 12.21 +/- 0.53 0.002% * 0.1035% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 40 17.35 +/- 1.80 0.000% * 0.3583% (0.61 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 16.55 +/- 1.30 0.000% * 0.2967% (0.50 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 115 17.39 +/- 1.20 0.000% * 0.2075% (0.35 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 115 17.47 +/- 1.48 0.000% * 0.0599% (0.10 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 73 14.79 +/- 0.44 0.001% * 0.0193% (0.03 0.02 0.02) = 0.000% Distance limit 2.66 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 = 0.856, support = 3.51, residual support = 67.5: O T QG2 VAL 41 - QG1 VAL 41 2.08 +/- 0.03 88.376% * 87.2448% (0.87 3.55 68.45) = 98.658% kept QD2 LEU 98 - QG1 VAL 41 3.20 +/- 0.52 10.721% * 9.7703% (0.69 0.50 30.27) = 1.340% T QD1 LEU 73 - QG1 VAL 41 5.45 +/- 0.46 0.327% * 0.1747% (0.31 0.02 0.02) = 0.001% QD2 LEU 63 - QG2 VAL 18 7.31 +/- 0.74 0.058% * 0.3880% (0.69 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 18 6.38 +/- 0.67 0.139% * 0.1335% (0.24 0.02 0.02) = 0.000% QD2 LEU 63 - QG1 VAL 41 8.62 +/- 0.85 0.021% * 0.5077% (0.90 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.00 +/- 0.39 0.068% * 0.1335% (0.24 0.02 0.02) = 0.000% T QG2 VAL 41 - QG2 VAL 18 8.58 +/- 0.52 0.020% * 0.3753% (0.66 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 9.90 +/- 1.39 0.010% * 0.2972% (0.52 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.70 +/- 0.42 0.017% * 0.1747% (0.31 0.02 0.02) = 0.000% T QD2 LEU 98 - QD2 LEU 104 6.34 +/- 0.54 0.144% * 0.0209% (0.04 0.02 6.20) = 0.000% QD1 LEU 80 - QG1 VAL 41 10.55 +/- 1.47 0.007% * 0.3889% (0.69 0.02 0.02) = 0.000% QD2 LEU 98 - QG2 VAL 18 10.42 +/- 0.58 0.006% * 0.2972% (0.52 0.02 0.02) = 0.000% T QG2 VAL 41 - QD2 LEU 104 7.38 +/- 0.62 0.056% * 0.0264% (0.05 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 104 9.02 +/- 0.75 0.015% * 0.0273% (0.05 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.56 +/- 0.47 0.010% * 0.0094% (0.02 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.26 +/- 0.88 0.004% * 0.0094% (0.02 0.02 0.02) = 0.000% T QD1 LEU 80 - QD2 LEU 104 15.18 +/- 1.64 0.001% * 0.0209% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.30, 0.55, 21.65 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 1.45, residual support = 9.37: QB ALA 34 - QG2 VAL 41 3.05 +/- 0.25 99.000% * 83.6569% (0.18 1.45 9.38) = 99.977% kept HG2 LYS+ 99 - QG2 VAL 41 7.07 +/- 0.38 0.728% * 1.3059% (0.20 0.02 0.02) = 0.011% QG2 THR 77 - QG2 VAL 41 10.84 +/- 0.22 0.055% * 6.2420% (0.95 0.02 0.02) = 0.004% QB ALA 88 - QG2 VAL 41 10.60 +/- 0.27 0.063% * 4.0022% (0.61 0.02 0.02) = 0.003% HG2 LYS+ 38 - QG2 VAL 41 9.45 +/- 0.31 0.120% * 1.8347% (0.28 0.02 0.02) = 0.003% QG2 THR 23 - QG2 VAL 41 11.64 +/- 0.29 0.034% * 2.9584% (0.45 0.02 0.02) = 0.001% Distance limit 3.23 A violated in 0 structures by 0.02 A, kept. Peak 2573 (1.42, 0.55, 21.65 ppm): 13 chemical-shift based assignments, quality = 0.34, support = 3.35, residual support = 30.2: T QB LEU 98 - QG2 VAL 41 3.12 +/- 0.22 73.482% * 88.1618% (0.34 3.36 30.27) = 99.800% kept HG LEU 73 - QG2 VAL 41 4.03 +/- 0.86 25.907% * 0.4750% (0.31 0.02 0.02) = 0.190% HG12 ILE 19 - QG2 VAL 41 9.06 +/- 0.67 0.128% * 1.5357% (1.00 0.02 0.02) = 0.003% HB3 LEU 67 - QG2 VAL 41 9.03 +/- 0.76 0.146% * 1.0572% (0.69 0.02 0.02) = 0.002% HG LEU 80 - QG2 VAL 41 10.37 +/- 0.70 0.059% * 1.4853% (0.97 0.02 0.02) = 0.001% T HB2 LEU 80 - QG2 VAL 41 10.46 +/- 0.74 0.057% * 1.2324% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 74 - QG2 VAL 41 10.16 +/- 0.54 0.063% * 0.9335% (0.61 0.02 0.02) = 0.001% QB ALA 61 - QG2 VAL 41 11.94 +/- 0.30 0.024% * 1.2855% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 41 9.76 +/- 0.66 0.083% * 0.3427% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 41 12.88 +/- 0.98 0.017% * 0.9956% (0.65 0.02 0.02) = 0.000% QB ALA 110 - QG2 VAL 41 13.83 +/- 0.38 0.010% * 1.5086% (0.98 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 41 12.76 +/- 0.35 0.016% * 0.7492% (0.49 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 41 15.44 +/- 1.89 0.010% * 0.2375% (0.15 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.06 A, kept. Peak 2574 (8.98, 0.55, 21.65 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HN LYS+ 106 - QG2 VAL 41 10.44 +/- 0.38 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.02 A violated in 20 structures by 7.42 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 4.07, residual support = 68.4: O HN VAL 41 - HB VAL 41 3.16 +/- 0.43 100.000% *100.0000% (0.47 4.07 68.45) = 100.000% kept Distance limit 3.47 A violated in 0 structures by 0.06 A, kept. Peak 2577 (9.70, 0.76, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.92, residual support = 30.3: HN LEU 98 - QG1 VAL 41 3.58 +/- 0.39 93.830% * 99.4421% (0.98 2.92 30.27) = 99.997% kept HN LEU 98 - QD2 LEU 104 5.83 +/- 0.57 6.071% * 0.0366% (0.05 0.02 6.20) = 0.002% HN LEU 98 - QG2 VAL 18 11.51 +/- 0.55 0.099% * 0.5213% (0.75 0.02 0.02) = 0.001% Distance limit 3.76 A violated in 0 structures by 0.04 A, kept. Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.567, support = 0.02, residual support = 0.02: QD PHE 60 - HB VAL 41 11.87 +/- 0.39 46.069% * 34.1212% (0.66 0.02 0.02) = 62.707% kept QE PHE 59 - HB VAL 41 12.39 +/- 0.61 36.642% * 12.0603% (0.23 0.02 0.02) = 17.629% kept HN LYS+ 66 - HB VAL 41 14.52 +/- 0.53 13.924% * 29.5320% (0.57 0.02 0.02) = 16.404% kept HN LYS+ 81 - HB VAL 41 18.36 +/- 0.46 3.366% * 24.2865% (0.47 0.02 0.02) = 3.261% kept Distance limit 3.70 A violated in 20 structures by 6.71 A, eliminated. Peak unassigned. Peak 2579 (8.94, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.98, residual support = 22.8: O HN VAL 42 - HA VAL 41 2.19 +/- 0.01 99.720% * 99.2300% (0.98 4.98 22.82) = 99.999% kept HN LEU 73 - HA VAL 41 6.08 +/- 0.48 0.250% * 0.3982% (0.98 0.02 0.02) = 0.001% HN ILE 19 - HA VAL 41 8.72 +/- 0.57 0.027% * 0.2464% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 41 12.69 +/- 0.23 0.003% * 0.1254% (0.31 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2580 (9.17, 4.44, 60.39 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.1, residual support = 42.2: O HN VAL 43 - HA VAL 42 2.21 +/- 0.01 100.000% * 99.9077% (0.90 5.10 42.19) = 100.000% kept HN VAL 43 - HA PHE 55 17.35 +/- 0.37 0.000% * 0.0923% (0.21 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2581 (0.28, 0.55, 21.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (0.09, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 0.338, support = 0.0198, residual support = 0.0198: QD2 LEU 31 - QG2 VAL 41 2.14 +/- 0.54 99.667% * 16.0745% (0.34 0.02 0.02) = 99.163% kept QG2 VAL 83 - QG2 VAL 41 6.88 +/- 0.35 0.218% * 37.7342% (0.80 0.02 0.02) = 0.510% QD1 ILE 89 - QG2 VAL 41 7.75 +/- 0.26 0.114% * 46.1912% (0.98 0.02 0.02) = 0.327% Distance limit 3.01 A violated in 1 structures by 0.03 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 = 0.704, support = 0.0188, residual support = 13.5: T HB VAL 41 - HB VAL 42 6.36 +/- 0.16 46.214% * 8.6109% (0.84 0.02 22.82) = 57.521% kept HB2 LEU 71 - HB VAL 42 7.08 +/- 0.66 26.994% * 4.3431% (0.42 0.02 2.28) = 16.946% kept QB LYS+ 66 - HB VAL 42 8.38 +/- 0.44 9.326% * 8.9028% (0.87 0.02 0.02) = 12.001% kept HG2 PRO 93 - HB2 LYS+ 112 9.11 +/- 0.32 5.521% * 5.4621% (0.53 0.02 0.02) = 4.359% kept HG12 ILE 103 - HB VAL 42 10.42 +/- 0.89 2.813% * 7.7397% (0.75 0.02 0.02) = 3.146% kept QB LYS+ 65 - HB VAL 42 9.97 +/- 0.39 3.212% * 4.6944% (0.46 0.02 0.02) = 2.179% HB3 PRO 52 - HB2 LYS+ 112 9.88 +/- 0.65 3.572% * 3.8192% (0.37 0.02 0.02) = 1.972% T QB LYS+ 102 - HB VAL 42 12.57 +/- 0.52 0.812% * 5.7721% (0.56 0.02 0.02) = 0.678% HG LEU 123 - HB VAL 42 13.97 +/- 0.91 0.457% * 5.4118% (0.53 0.02 0.02) = 0.358% HG2 PRO 93 - HB VAL 42 15.09 +/- 0.44 0.264% * 7.7397% (0.75 0.02 0.02) = 0.296% QB LYS+ 66 - HB2 LYS+ 112 15.46 +/- 0.49 0.227% * 6.2829% (0.61 0.02 0.02) = 0.206% HG LEU 123 - HB2 LYS+ 112 15.04 +/- 0.74 0.280% * 3.8192% (0.37 0.02 0.02) = 0.154% QB LYS+ 65 - HB2 LYS+ 112 16.27 +/- 0.52 0.170% * 3.3129% (0.32 0.02 0.02) = 0.081% HB3 PRO 52 - HB VAL 42 19.44 +/- 0.37 0.057% * 5.4118% (0.53 0.02 0.02) = 0.045% HG12 ILE 103 - HB2 LYS+ 112 21.43 +/- 0.52 0.032% * 5.4621% (0.53 0.02 0.02) = 0.025% T HB VAL 41 - HB2 LYS+ 112 23.77 +/- 0.73 0.017% * 6.0769% (0.59 0.02 0.02) = 0.015% T QB LYS+ 102 - HB2 LYS+ 112 22.66 +/- 0.47 0.023% * 4.0735% (0.40 0.02 0.02) = 0.013% HB2 LEU 71 - HB2 LYS+ 112 25.74 +/- 0.63 0.010% * 3.0650% (0.30 0.02 0.02) = 0.005% Distance limit 3.33 A violated in 20 structures by 2.35 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 5.39, residual support = 88.8: HN VAL 42 - QG2 VAL 42 2.78 +/- 0.25 97.573% * 99.1840% (0.64 5.39 88.85) = 99.991% kept HN LEU 73 - QG2 VAL 42 5.74 +/- 0.81 2.004% * 0.3678% (0.64 0.02 0.84) = 0.008% HN LYS+ 106 - QG2 VAL 42 7.73 +/- 0.67 0.278% * 0.3678% (0.64 0.02 0.02) = 0.001% HN ILE 19 - QG2 VAL 42 8.37 +/- 0.77 0.146% * 0.0804% (0.14 0.02 0.02) = 0.000% Distance limit 3.34 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 = 5.17, residual support = 42.2: HN VAL 43 - QG2 VAL 42 3.92 +/- 0.20 100.000% *100.0000% (0.72 5.17 42.19) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.09 A, kept. Peak 2586 (4.44, 0.37, 21.48 ppm): 14 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 88.8: O T HA VAL 42 - QG1 VAL 42 2.43 +/- 0.11 93.890% * 96.9099% (0.97 4.00 88.85) = 99.985% kept HA THR 46 - QB ALA 47 3.90 +/- 0.05 5.639% * 0.2202% (0.44 0.02 12.68) = 0.014% HA GLN 90 - QB ALA 47 6.87 +/- 0.98 0.256% * 0.1570% (0.31 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 47 7.68 +/- 0.51 0.106% * 0.1163% (0.23 0.02 0.02) = 0.000% T HA GLN 17 - QG1 VAL 42 9.40 +/- 0.52 0.031% * 0.2939% (0.59 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 9.71 +/- 0.29 0.025% * 0.2549% (0.51 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 9.93 +/- 0.55 0.022% * 0.2369% (0.47 0.02 0.02) = 0.000% HA ALA 110 - QG1 VAL 42 10.20 +/- 0.26 0.018% * 0.1347% (0.27 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 13.13 +/- 0.34 0.004% * 0.2743% (0.55 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.54 +/- 0.10 0.002% * 0.4184% (0.83 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 14.08 +/- 0.26 0.003% * 0.2939% (0.59 0.02 0.02) = 0.000% HA GLN 90 - QG1 VAL 42 13.22 +/- 0.53 0.004% * 0.1819% (0.36 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 16.79 +/- 0.59 0.001% * 0.2538% (0.51 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 25.98 +/- 0.33 0.000% * 0.2538% (0.51 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2587 (7.28, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.783, support = 0.0196, residual support = 0.0196: QD PHE 60 - QG1 VAL 42 4.63 +/- 0.41 52.842% * 18.3095% (0.93 0.02 0.02) = 73.161% kept QE PHE 59 - QG1 VAL 42 4.85 +/- 0.55 41.386% * 6.4716% (0.33 0.02 0.02) = 20.253% kept HN LYS+ 66 - QG1 VAL 42 7.37 +/- 0.46 3.656% * 15.8469% (0.81 0.02 0.02) = 4.380% kept QD PHE 60 - QB ALA 47 8.64 +/- 0.48 1.459% * 15.8117% (0.80 0.02 0.02) = 1.745% HN LYS+ 81 - QB ALA 47 10.96 +/- 0.75 0.342% * 11.2543% (0.57 0.02 0.02) = 0.291% QE PHE 59 - QB ALA 47 11.37 +/- 0.86 0.251% * 5.5887% (0.28 0.02 0.02) = 0.106% HN LYS+ 81 - QG1 VAL 42 15.30 +/- 0.38 0.041% * 13.0321% (0.66 0.02 0.02) = 0.041% HN LYS+ 66 - QB ALA 47 17.07 +/- 0.29 0.022% * 13.6851% (0.70 0.02 0.02) = 0.023% Distance limit 3.05 A violated in 20 structures by 1.09 A, eliminated. Peak unassigned. Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 5.26, residual support = 85.0: HN VAL 42 - QG1 VAL 42 3.75 +/- 0.05 75.540% * 85.3738% (0.77 5.46 88.85) = 95.628% kept HN LEU 73 - QG1 VAL 42 4.67 +/- 0.39 22.007% * 13.3762% (0.77 0.86 0.84) = 4.365% kept HN LYS+ 106 - QG1 VAL 42 7.46 +/- 0.30 1.282% * 0.3126% (0.77 0.02 0.02) = 0.006% HN ILE 19 - QG1 VAL 42 7.68 +/- 0.46 1.084% * 0.0684% (0.17 0.02 0.02) = 0.001% HN LEU 73 - QB ALA 47 13.30 +/- 0.25 0.039% * 0.2700% (0.67 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 15.33 +/- 0.36 0.016% * 0.2700% (0.67 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 15.79 +/- 0.13 0.014% * 0.2700% (0.67 0.02 0.02) = 0.000% HN ILE 19 - QB ALA 47 14.89 +/- 0.38 0.020% * 0.0590% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2589 (9.19, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 5.17, residual support = 42.2: HN VAL 43 - QG1 VAL 42 2.62 +/- 0.13 99.987% * 99.3984% (0.40 5.17 42.19) = 100.000% kept HN VAL 43 - QB ALA 47 12.82 +/- 0.11 0.008% * 0.3324% (0.34 0.02 0.02) = 0.000% HN VAL 24 - QG1 VAL 42 15.05 +/- 0.31 0.003% * 0.1444% (0.15 0.02 0.02) = 0.000% HN VAL 24 - QB ALA 47 15.19 +/- 0.69 0.003% * 0.1247% (0.13 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2590 (9.40, 0.37, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.431, support = 0.0199, residual support = 0.0199: HN LEU 104 - QG1 VAL 42 7.37 +/- 0.40 99.582% * 53.6601% (0.43 0.02 0.02) = 99.639% kept HN LEU 104 - QB ALA 47 18.48 +/- 0.23 0.418% * 46.3399% (0.37 0.02 0.02) = 0.361% Distance limit 3.79 A violated in 20 structures by 3.58 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 3.96, residual support = 17.1: HN TRP 49 - QB ALA 47 2.44 +/- 0.11 99.908% * 95.3355% (0.29 3.96 17.06) = 99.999% kept HD22 ASN 69 - QG1 VAL 42 9.23 +/- 0.78 0.042% * 0.9968% (0.61 0.02 0.02) = 0.000% HE22 GLN 30 - QG1 VAL 42 8.95 +/- 0.62 0.048% * 0.8666% (0.53 0.02 0.02) = 0.000% HE22 GLN 30 - QB ALA 47 16.81 +/- 0.80 0.001% * 1.1314% (0.69 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 42 15.41 +/- 0.33 0.002% * 0.3683% (0.22 0.02 0.02) = 0.000% HD22 ASN 69 - QB ALA 47 22.21 +/- 0.68 0.000% * 1.3014% (0.79 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2592 (7.03, 0.37, 21.60 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 2.32, residual support = 8.76: O HN ALA 47 - QB ALA 47 2.31 +/- 0.08 95.537% * 62.6328% (0.39 2.36 8.95) = 97.423% kept QD PHE 95 - QG1 VAL 42 3.89 +/- 0.21 4.431% * 35.7179% (0.70 0.75 1.49) = 2.577% kept QD PHE 95 - QB ALA 47 9.08 +/- 0.33 0.027% * 1.2436% (0.91 0.02 0.02) = 0.001% HN ALA 47 - QG1 VAL 42 11.74 +/- 0.30 0.006% * 0.4057% (0.30 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2593 (1.37, 0.76, 21.16 ppm): 15 chemical-shift based assignments, quality = 0.586, support = 4.47, residual support = 38.2: HB VAL 42 - QG1 VAL 43 4.90 +/- 0.15 6.331% * 68.4491% (0.62 4.81 42.19) = 87.893% kept HB3 ASP- 44 - QG1 VAL 43 6.55 +/- 0.20 1.152% * 28.1790% (0.34 3.62 15.38) = 6.583% kept T HB3 LEU 73 - QG1 VAL 43 4.14 +/- 1.36 50.061% * 0.3168% (0.69 0.02 4.27) = 3.216% kept HG LEU 98 - QG1 VAL 43 4.60 +/- 1.43 40.800% * 0.2681% (0.58 0.02 0.02) = 2.219% QB ALA 84 - QG1 VAL 43 7.48 +/- 0.28 0.528% * 0.3168% (0.69 0.02 0.02) = 0.034% HG3 LYS+ 106 - QG1 VAL 43 8.38 +/- 1.08 0.414% * 0.3921% (0.85 0.02 0.02) = 0.033% HB3 LEU 80 - QG1 VAL 43 8.19 +/- 0.46 0.309% * 0.0820% (0.18 0.02 0.02) = 0.005% HG3 LYS+ 33 - QG1 VAL 43 9.99 +/- 0.51 0.090% * 0.2514% (0.54 0.02 0.02) = 0.005% HB3 PRO 93 - QG1 VAL 43 10.63 +/- 0.36 0.065% * 0.3319% (0.72 0.02 0.02) = 0.004% HB2 LEU 63 - QG1 VAL 43 8.94 +/- 0.65 0.175% * 0.1152% (0.25 0.02 0.02) = 0.004% HG3 LYS+ 102 - QG1 VAL 43 11.80 +/- 0.88 0.039% * 0.3319% (0.72 0.02 0.02) = 0.003% HG3 LYS+ 65 - QG1 VAL 43 13.08 +/- 0.77 0.017% * 0.2847% (0.62 0.02 0.02) = 0.001% QB ALA 124 - QG1 VAL 43 15.11 +/- 0.65 0.008% * 0.2181% (0.47 0.02 0.02) = 0.000% HB2 LYS+ 112 - QG1 VAL 43 17.34 +/- 0.37 0.003% * 0.3595% (0.78 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 43 16.39 +/- 1.76 0.008% * 0.1034% (0.22 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 9 structures by 0.53 A, eliminated. Peak unassigned. Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.281, support = 1.7, residual support = 7.61: T HH2 TRP 27 - QG1 VAL 43 1.90 +/- 0.17 77.848% * 39.9762% (0.31 1.30 7.61) = 70.065% kept T HZ3 TRP 27 - QG1 VAL 43 2.64 +/- 0.53 22.152% * 60.0238% (0.22 2.66 7.61) = 29.935% kept Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 5.39, residual support = 60.7: HN VAL 43 - QG1 VAL 43 2.51 +/- 0.29 100.000% *100.0000% (0.80 5.39 60.68) = 100.000% kept Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2596 (8.80, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.389, support = 3.7, residual support = 15.4: HN ASP- 44 - QG2 VAL 43 2.97 +/- 0.26 94.670% * 97.7012% (0.39 3.70 15.38) = 99.983% kept HN ASN 28 - QD2 LEU 31 5.22 +/- 0.66 4.133% * 0.2468% (0.18 0.02 18.42) = 0.011% HN ASN 28 - QG2 VAL 43 7.65 +/- 0.59 0.457% * 0.8603% (0.63 0.02 0.02) = 0.004% HN ASP- 44 - QD2 LEU 31 7.70 +/- 0.75 0.504% * 0.1514% (0.11 0.02 0.02) = 0.001% HN GLU- 25 - QG2 VAL 43 10.10 +/- 0.36 0.073% * 0.4903% (0.36 0.02 0.02) = 0.000% HN GLU- 25 - QD2 LEU 31 9.09 +/- 0.66 0.122% * 0.1407% (0.10 0.02 0.02) = 0.000% HN ASN 69 - QG2 VAL 43 13.23 +/- 0.29 0.013% * 0.3179% (0.23 0.02 0.02) = 0.000% HN ASN 69 - QD2 LEU 31 12.18 +/- 1.00 0.028% * 0.0912% (0.07 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2597 (9.17, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.25, residual support = 60.7: O HN VAL 43 - HB VAL 43 2.78 +/- 0.12 100.000% *100.0000% (0.87 4.25 60.68) = 100.000% kept Distance limit 3.49 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 3.56 +/- 0.13 100.000% *100.0000% (0.51 1.50 16.41) = 100.000% kept Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 12.9: T QD PHE 45 - HB3 ASP- 44 5.56 +/- 0.17 100.000% *100.0000% (0.80 0.02 12.88) = 100.000% kept Distance limit 3.85 A violated in 20 structures by 1.72 A, eliminated. Peak unassigned. Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.35, residual support = 34.9: O HN ASP- 44 - HB3 ASP- 44 3.34 +/- 0.11 99.987% * 99.1462% (0.98 3.35 34.91) = 100.000% kept HN ASN 28 - HB3 ASP- 44 15.78 +/- 0.65 0.009% * 0.2708% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB3 ASP- 44 18.43 +/- 0.49 0.004% * 0.5830% (0.97 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.919, support = 0.0199, residual support = 0.233: HA LYS+ 74 - HB2 ASP- 44 4.65 +/- 0.55 99.489% * 53.5496% (0.92 0.02 0.23) = 99.556% kept T HA MET 92 - HB2 ASP- 44 11.90 +/- 0.74 0.511% * 46.4504% (0.80 0.02 0.02) = 0.444% Distance limit 3.99 A violated in 15 structures by 0.69 A, eliminated. Peak unassigned. Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.03, residual support = 34.9: O HN ASP- 44 - HB2 ASP- 44 2.59 +/- 0.48 99.994% * 99.0571% (0.98 3.03 34.91) = 100.000% kept HN ASN 28 - HB2 ASP- 44 14.92 +/- 0.85 0.004% * 0.2991% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB2 ASP- 44 17.46 +/- 0.71 0.002% * 0.6438% (0.97 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.483, support = 3.91, residual support = 23.7: O HN PHE 45 - HA ASP- 44 2.27 +/- 0.01 81.521% * 18.8387% (0.18 4.04 12.88) = 50.800% kept O HN ASP- 44 - HA ASP- 44 2.91 +/- 0.01 18.469% * 80.5346% (0.80 3.78 34.91) = 49.200% kept HN ALA 110 - HA ASP- 44 10.36 +/- 0.31 0.009% * 0.1817% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HA ASP- 44 17.13 +/- 0.39 0.000% * 0.4449% (0.84 0.02 0.02) = 0.000% Distance limit 2.95 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 = 4.71: HA PHE 95 - HA ASP- 44 2.55 +/- 0.19 100.000% *100.0000% (0.87 2.00 4.71) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2605 (3.96, 3.05, 39.30 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 2.96, residual support = 27.2: T HB THR 94 - HB2 PHE 45 2.76 +/- 0.20 99.800% * 93.5636% (0.65 2.96 27.19) = 99.999% kept QB SER 48 - HB2 PHE 45 10.18 +/- 0.52 0.048% * 0.7476% (0.76 0.02 0.02) = 0.000% QB SER 85 - HB2 PHE 45 10.78 +/- 0.30 0.031% * 0.9440% (0.97 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 PHE 45 9.92 +/- 0.40 0.052% * 0.3337% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HB2 PHE 45 9.98 +/- 0.44 0.051% * 0.1713% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 45 13.45 +/- 0.20 0.008% * 0.4761% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 17.56 +/- 0.40 0.002% * 0.9030% (0.92 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 45 15.00 +/- 0.38 0.004% * 0.2439% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 19.39 +/- 0.29 0.001% * 0.9253% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 18.63 +/- 0.30 0.001% * 0.5538% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 20.85 +/- 0.29 0.001% * 0.9440% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HB2 PHE 45 19.83 +/- 0.55 0.001% * 0.1936% (0.20 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2606 (1.28, 3.05, 39.30 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.2, residual support = 10.3: QG2 THR 77 - HB2 PHE 45 3.65 +/- 0.10 94.042% * 95.2270% (0.45 2.20 10.33) = 99.947% kept QG2 ILE 56 - HB2 PHE 45 6.00 +/- 0.34 5.124% * 0.8651% (0.45 0.02 0.02) = 0.049% QB ALA 88 - HB2 PHE 45 8.23 +/- 0.44 0.769% * 0.2977% (0.15 0.02 0.02) = 0.003% QG2 THR 23 - HB2 PHE 45 13.93 +/- 0.39 0.031% * 1.8253% (0.95 0.02 0.02) = 0.001% QB ALA 34 - HB2 PHE 45 13.85 +/- 0.25 0.032% * 1.2483% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 PHE 45 24.24 +/- 0.66 0.001% * 0.5365% (0.28 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 12.3: T QG2 ILE 89 - HB2 PHE 45 2.52 +/- 0.33 99.963% * 98.0573% (1.00 0.75 12.34) = 99.999% kept QG1 VAL 83 - HB2 PHE 45 10.18 +/- 0.44 0.034% * 1.4837% (0.57 0.02 0.58) = 0.001% QD1 LEU 104 - HB2 PHE 45 15.05 +/- 0.72 0.004% * 0.4590% (0.18 0.02 0.02) = 0.000% Distance limit 3.72 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 = 2.62, residual support = 10.3: QG2 THR 77 - HB3 PHE 45 2.34 +/- 0.13 99.859% * 97.1868% (0.87 2.62 10.33) = 99.999% kept QB ALA 88 - HB3 PHE 45 8.65 +/- 0.45 0.042% * 0.8490% (0.99 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 PHE 45 7.79 +/- 0.84 0.095% * 0.1695% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 PHE 45 13.39 +/- 0.52 0.003% * 0.3215% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 PHE 45 15.95 +/- 0.69 0.001% * 0.2644% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 20.08 +/- 0.35 0.000% * 0.5541% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 24.41 +/- 0.44 0.000% * 0.6546% (0.76 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2609 (0.64, 2.42, 39.30 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.75, residual support = 12.3: T QG2 ILE 89 - HB3 PHE 45 2.45 +/- 0.42 100.000% *100.0000% (0.69 0.75 12.34) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2610 (6.84, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.92, residual support = 77.3: O QD PHE 45 - HB2 PHE 45 2.55 +/- 0.05 99.996% * 98.4749% (0.65 3.92 77.28) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 14.58 +/- 0.33 0.003% * 0.6971% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 19.10 +/- 0.96 0.001% * 0.6742% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 PHE 45 20.28 +/- 1.07 0.000% * 0.1538% (0.20 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2611 (8.75, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.67, residual support = 77.3: O HN PHE 45 - HB2 PHE 45 2.17 +/- 0.05 99.783% * 98.9628% (0.73 3.67 77.28) = 99.999% kept HN ASP- 44 - HB2 PHE 45 6.18 +/- 0.08 0.188% * 0.1655% (0.22 0.02 12.88) = 0.000% HN ALA 110 - HB2 PHE 45 8.57 +/- 0.41 0.028% * 0.6863% (0.92 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PHE 45 16.26 +/- 0.38 0.001% * 0.1854% (0.25 0.02 0.02) = 0.000% Distance limit 3.52 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 2.30 +/- 0.02 99.999% * 98.7036% (0.65 4.62 77.28) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 16.20 +/- 0.33 0.001% * 0.5925% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 20.51 +/- 1.00 0.000% * 0.5731% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 PHE 45 20.19 +/- 1.16 0.000% * 0.1307% (0.20 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2613 (8.75, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.99, residual support = 77.3: O HN PHE 45 - HB3 PHE 45 3.44 +/- 0.02 98.199% * 99.0472% (0.73 3.99 77.28) = 99.996% kept HN ASP- 44 - HB3 PHE 45 6.90 +/- 0.06 1.530% * 0.1521% (0.22 0.02 12.88) = 0.002% HN ALA 110 - HB3 PHE 45 9.33 +/- 0.42 0.259% * 0.6305% (0.92 0.02 0.02) = 0.002% HN GLU- 25 - HB3 PHE 45 15.39 +/- 0.42 0.013% * 0.1703% (0.25 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2614 (5.04, 0.75, 18.88 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 1.22, residual support = 3.95: HA ASP- 76 - QG2 THR 46 2.33 +/- 0.36 100.000% *100.0000% (0.41 1.22 3.95) = 100.000% kept Distance limit 3.37 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 2.34 +/- 0.22 99.741% * 97.6986% (0.76 3.39 34.52) = 99.998% kept HN LYS+ 74 - QG2 THR 46 7.09 +/- 0.44 0.168% * 0.7550% (1.00 0.02 0.02) = 0.001% HN MET 92 - QG2 THR 46 7.86 +/- 0.42 0.088% * 0.4274% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 46 13.98 +/- 0.49 0.003% * 0.4884% (0.65 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 25.81 +/- 1.63 0.000% * 0.6306% (0.84 0.02 0.02) = 0.000% Distance limit 3.05 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 3.18 +/- 0.43 99.372% * 97.9518% (0.25 3.20 12.68) = 99.987% kept QD PHE 95 - QG2 THR 46 8.23 +/- 0.56 0.628% * 2.0482% (0.84 0.02 0.02) = 0.013% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2617 (2.82, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.306, support = 0.927, residual support = 0.84: QB CYS 50 - QG2 THR 46 3.44 +/- 0.28 69.001% * 75.4577% (0.31 0.99 0.91) = 92.248% kept QE LYS+ 74 - QG2 THR 46 4.36 +/- 1.08 30.853% * 14.1615% (0.28 0.21 0.02) = 7.741% kept HB2 PHE 72 - QG2 THR 46 10.31 +/- 0.67 0.107% * 4.9421% (1.00 0.02 0.02) = 0.009% HA ALA 64 - QG2 THR 46 12.30 +/- 0.62 0.037% * 2.0363% (0.41 0.02 0.02) = 0.001% HB3 ASN 69 - QG2 THR 46 19.62 +/- 0.49 0.002% * 3.4023% (0.69 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2619 (9.46, 3.99, 61.71 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 2.61, residual support = 9.67: O HN SER 48 - HA SER 48 2.74 +/- 0.02 99.996% * 99.4917% (0.49 2.61 9.67) = 100.000% kept HN SER 48 - HB2 SER 82 15.14 +/- 0.70 0.004% * 0.3348% (0.21 0.02 0.02) = 0.000% HN SER 48 - HA VAL 70 24.98 +/- 0.32 0.000% * 0.1735% (0.11 0.02 0.02) = 0.000% Distance limit 3.71 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 = 9.67: O HN SER 48 - QB SER 48 2.34 +/- 0.19 99.994% * 99.6158% (0.95 2.61 9.67) = 100.000% kept HN SER 48 - QB SER 85 12.54 +/- 0.74 0.005% * 0.1859% (0.23 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 21.17 +/- 0.57 0.000% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2621 (6.63, 3.69, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.904, support = 4.03, residual support = 67.2: O HN TRP 49 - HB2 TRP 49 3.64 +/- 0.03 66.736% * 89.3370% (0.95 4.10 70.95) = 94.642% kept HN CYS 50 - HB2 TRP 49 4.09 +/- 0.07 33.263% * 10.1467% (0.15 2.86 1.63) = 5.358% kept HE22 GLN 30 - HB2 TRP 49 24.45 +/- 1.03 0.001% * 0.4252% (0.92 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TRP 49 30.86 +/- 0.84 0.000% * 0.0911% (0.20 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2622 (7.36, 3.69, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 0.02, residual support = 70.9: O HD1 TRP 49 - HB2 TRP 49 3.93 +/- 0.00 99.979% * 24.4691% (0.80 0.02 70.95) = 99.982% kept HD2 HIS 22 - HB2 TRP 49 17.47 +/- 1.03 0.014% * 28.2088% (0.92 0.02 0.02) = 0.016% HN THR 23 - HB2 TRP 49 20.38 +/- 0.65 0.005% * 4.7150% (0.15 0.02 0.02) = 0.001% HN LEU 67 - HB2 TRP 49 24.94 +/- 0.28 0.002% * 13.7002% (0.45 0.02 0.02) = 0.001% HD21 ASN 35 - HB2 TRP 49 33.16 +/- 1.09 0.000% * 28.9069% (0.95 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 20 structures by 0.43 A, eliminated. Peak unassigned. Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 4.1, residual support = 70.9: O HN TRP 49 - HB3 TRP 49 3.10 +/- 0.18 87.824% * 99.3468% (0.79 4.10 70.95) = 99.989% kept HN CYS 50 - HB3 TRP 49 4.32 +/- 0.11 12.175% * 0.0790% (0.13 0.02 1.63) = 0.011% HE22 GLN 30 - HB3 TRP 49 24.30 +/- 1.02 0.000% * 0.4728% (0.77 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 TRP 49 31.46 +/- 0.84 0.000% * 0.1014% (0.17 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2624 (7.36, 3.15, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 3.55, residual support = 70.9: O HD1 TRP 49 - HB3 TRP 49 3.03 +/- 0.02 99.995% * 98.2911% (0.67 3.55 70.95) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 16.99 +/- 1.10 0.004% * 0.6382% (0.77 0.02 0.02) = 0.000% HN THR 23 - HB3 TRP 49 19.67 +/- 0.72 0.001% * 0.1067% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 25.73 +/- 0.31 0.000% * 0.3100% (0.37 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 32.80 +/- 1.10 0.000% * 0.6540% (0.79 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2625 (2.64, 3.15, 29.61 ppm): 3 chemical-shift based assignments, quality = 0.719, support = 0.0198, residual support = 3.47: HB2 PRO 52 - HB3 TRP 49 9.44 +/- 0.09 98.686% * 45.9163% (0.72 0.02 3.50) = 99.236% kept HB2 ASP- 62 - HB3 TRP 49 21.96 +/- 0.68 0.640% * 45.9163% (0.72 0.02 0.02) = 0.643% HG2 MET 96 - HB3 TRP 49 21.71 +/- 0.40 0.674% * 8.1674% (0.13 0.02 0.02) = 0.120% Distance limit 3.89 A violated in 20 structures by 5.56 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.469, support = 0.0199, residual support = 0.0199: HB3 PHE 45 - HB3 TRP 49 12.48 +/- 0.13 50.907% * 16.1708% (0.47 0.02 0.02) = 52.108% kept QG GLU- 79 - HB3 TRP 49 13.56 +/- 0.63 31.839% * 13.9029% (0.41 0.02 0.02) = 28.020% kept QE LYS+ 112 - HB3 TRP 49 15.83 +/- 0.99 13.240% * 16.1708% (0.47 0.02 0.02) = 13.553% kept HB VAL 107 - HB3 TRP 49 19.69 +/- 0.39 3.314% * 27.0190% (0.79 0.02 0.02) = 5.667% kept QG GLN 32 - HB3 TRP 49 28.16 +/- 1.24 0.400% * 22.8711% (0.67 0.02 0.02) = 0.579% HG2 GLU- 29 - HB3 TRP 49 29.42 +/- 0.80 0.300% * 3.8655% (0.11 0.02 0.02) = 0.073% Distance limit 3.95 A violated in 20 structures by 7.21 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.48, residual support = 12.2: QB ALA 47 - QB CYS 50 3.77 +/- 0.05 99.615% * 99.0455% (0.65 4.48 12.16) = 99.999% kept QB ALA 64 - QB CYS 50 10.81 +/- 0.40 0.185% * 0.4424% (0.65 0.02 0.02) = 0.001% QG1 VAL 42 - QB CYS 50 11.60 +/- 0.46 0.121% * 0.3598% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 112 - QB CYS 50 12.45 +/- 0.46 0.079% * 0.1523% (0.22 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.19 A, kept. Peak 2628 (3.83, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 8.17: T HB2 CYS 53 - QB CYS 50 2.73 +/- 0.33 98.045% * 96.1176% (1.00 1.50 8.18) = 99.981% kept HD3 PRO 52 - QB CYS 50 5.58 +/- 0.37 1.828% * 0.9327% (0.73 0.02 0.02) = 0.018% HD2 PRO 58 - QB CYS 50 8.49 +/- 0.38 0.122% * 0.6252% (0.49 0.02 0.02) = 0.001% HA VAL 83 - QB CYS 50 17.13 +/- 0.68 0.002% * 0.5280% (0.41 0.02 0.02) = 0.000% HA GLN 30 - QB CYS 50 19.95 +/- 0.62 0.001% * 1.0285% (0.80 0.02 0.02) = 0.000% HB3 SER 82 - QB CYS 50 18.01 +/- 0.73 0.001% * 0.2860% (0.22 0.02 0.02) = 0.000% HA GLU- 100 - QB CYS 50 25.49 +/- 0.52 0.000% * 0.4821% (0.38 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2629 (6.61, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.781, support = 1.29, residual support = 6.07: O HN CYS 50 - QB CYS 50 2.85 +/- 0.05 92.500% * 35.5613% (0.80 1.12 6.72) = 87.279% kept HN TRP 49 - QB CYS 50 4.34 +/- 0.10 7.494% * 63.9692% (0.65 2.49 1.63) = 12.721% kept HN VAL 83 - QB CYS 50 15.74 +/- 0.70 0.003% * 0.2713% (0.34 0.02 0.02) = 0.000% HE22 GLN 30 - QB CYS 50 16.87 +/- 0.87 0.002% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2630 (3.94, 4.27, 48.66 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 2.81, residual support = 9.36: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.990% * 94.9840% (0.87 2.81 9.36) = 100.000% kept T QB SER 48 - HA1 GLY 51 8.35 +/- 0.32 0.009% * 0.7779% (1.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 13.99 +/- 0.13 0.000% * 0.7524% (0.97 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 18.82 +/- 0.37 0.000% * 0.5044% (0.65 0.02 0.02) = 0.000% T QB SER 117 - HA1 GLY 51 19.57 +/- 0.36 0.000% * 0.4729% (0.61 0.02 0.02) = 0.000% HA PHE 60 - HA1 GLY 51 15.52 +/- 0.25 0.000% * 0.1055% (0.14 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 22.34 +/- 0.34 0.000% * 0.4414% (0.57 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 24.75 +/- 0.25 0.000% * 0.7375% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 26.22 +/- 0.17 0.000% * 0.7197% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 26.45 +/- 0.77 0.000% * 0.5044% (0.65 0.02 0.02) = 0.000% Distance limit 2.79 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 = 1.69, residual support = 7.2: HD3 PRO 93 - HB2 PRO 52 2.84 +/- 0.29 93.502% * 25.9797% (0.98 1.50 3.90) = 92.633% kept HB3 CYS 53 - HB2 PRO 52 5.29 +/- 0.43 2.659% * 72.1971% (0.99 4.12 49.01) = 7.320% kept QB PHE 55 - HB2 PRO 52 5.01 +/- 0.81 3.637% * 0.3262% (0.92 0.02 0.02) = 0.045% HD2 ARG+ 54 - HB2 PRO 52 9.14 +/- 0.38 0.110% * 0.3410% (0.97 0.02 0.02) = 0.001% HB2 PHE 59 - HB2 PRO 52 10.04 +/- 0.62 0.071% * 0.2427% (0.69 0.02 0.02) = 0.001% HD3 PRO 93 - HG2 MET 96 14.62 +/- 0.54 0.006% * 0.1018% (0.29 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 96 14.21 +/- 0.98 0.007% * 0.0713% (0.20 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 96 16.12 +/- 0.59 0.003% * 0.1029% (0.29 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 96 16.72 +/- 1.05 0.002% * 0.0958% (0.27 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 MET 96 18.01 +/- 0.96 0.002% * 0.1002% (0.28 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 PRO 52 23.07 +/- 0.54 0.000% * 0.3410% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 MET 96 23.13 +/- 0.85 0.000% * 0.1002% (0.28 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.397, support = 1.71, residual support = 7.48: T HD3 PRO 93 - HB3 PRO 52 3.87 +/- 0.09 81.441% * 35.8597% (0.41 1.50 3.90) = 91.775% kept HB3 CYS 53 - HB3 PRO 52 6.45 +/- 0.46 4.116% * 61.4942% (0.25 4.24 49.01) = 7.954% kept QB PHE 55 - HB3 PRO 52 5.40 +/- 0.80 13.683% * 0.6119% (0.53 0.02 0.02) = 0.263% T HD2 ARG+ 54 - HB3 PRO 52 9.11 +/- 0.55 0.536% * 0.2302% (0.20 0.02 0.02) = 0.004% HB2 PHE 59 - HB3 PRO 52 11.53 +/- 0.60 0.131% * 0.9313% (0.80 0.02 0.02) = 0.004% HD3 PRO 93 - QB LYS+ 81 13.43 +/- 0.67 0.052% * 0.0548% (0.05 0.02 0.02) = 0.000% HB3 CYS 53 - QB LYS+ 81 15.15 +/- 0.78 0.024% * 0.0333% (0.03 0.02 0.02) = 0.000% T HD3 PRO 68 - HB3 PRO 52 24.70 +/- 0.53 0.001% * 0.5214% (0.45 0.02 0.02) = 0.000% QB PHE 55 - QB LYS+ 81 18.25 +/- 0.91 0.008% * 0.0702% (0.06 0.02 0.02) = 0.000% HB2 PHE 59 - QB LYS+ 81 20.33 +/- 0.75 0.004% * 0.1068% (0.09 0.02 0.02) = 0.000% T HD2 ARG+ 54 - QB LYS+ 81 21.78 +/- 0.63 0.003% * 0.0264% (0.02 0.02 0.02) = 0.000% HD3 PRO 68 - QB LYS+ 81 26.56 +/- 0.50 0.001% * 0.0598% (0.05 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.04 A, kept. Peak 2633 (1.45, 2.63, 32.81 ppm): 26 chemical-shift based assignments, quality = 0.277, support = 0.02, residual support = 0.02: QB ALA 110 - HB2 PRO 52 2.38 +/- 0.43 99.825% * 2.7932% (0.28 0.02 0.02) = 99.782% kept HB3 LEU 115 - HB2 PRO 52 9.80 +/- 0.57 0.027% * 8.3913% (0.84 0.02 0.02) = 0.081% HG LEU 73 - HG2 MET 96 9.95 +/- 0.76 0.031% * 2.8481% (0.28 0.02 0.02) = 0.031% HG LEU 40 - HG2 MET 96 10.38 +/- 0.97 0.029% * 2.4650% (0.25 0.02 0.02) = 0.026% QB ALA 61 - HB2 PRO 52 11.53 +/- 0.27 0.011% * 4.8900% (0.49 0.02 0.02) = 0.020% HG LEU 115 - HB2 PRO 52 10.56 +/- 0.66 0.016% * 2.7932% (0.28 0.02 0.02) = 0.016% HG2 LYS+ 102 - HG2 MET 96 11.45 +/- 0.93 0.013% * 2.9446% (0.29 0.02 0.02) = 0.014% HB3 LEU 115 - HG2 MET 96 13.07 +/- 0.84 0.007% * 2.4650% (0.25 0.02 0.02) = 0.006% QG LYS+ 66 - HB2 PRO 52 16.94 +/- 0.58 0.001% * 8.3913% (0.84 0.02 0.02) = 0.003% HG LEU 80 - HG2 MET 96 12.34 +/- 0.96 0.010% * 0.9109% (0.09 0.02 0.02) = 0.003% HB3 LEU 67 - HG2 MET 96 14.33 +/- 1.01 0.004% * 1.9091% (0.19 0.02 0.02) = 0.003% QB ALA 110 - HG2 MET 96 12.72 +/- 0.64 0.008% * 0.8205% (0.08 0.02 0.02) = 0.002% HG LEU 67 - HG2 MET 96 14.86 +/- 1.18 0.003% * 2.1430% (0.21 0.02 0.02) = 0.002% HG LEU 73 - HB2 PRO 52 19.69 +/- 0.37 0.001% * 9.6953% (0.97 0.02 0.02) = 0.002% QB ALA 61 - HG2 MET 96 14.77 +/- 0.30 0.003% * 1.4365% (0.14 0.02 0.02) = 0.002% QG LYS+ 66 - HG2 MET 96 16.30 +/- 0.32 0.002% * 2.4650% (0.25 0.02 0.02) = 0.001% HG LEU 80 - HB2 PRO 52 18.28 +/- 1.44 0.001% * 3.1007% (0.31 0.02 0.02) = 0.001% QB ALA 120 - HB2 PRO 52 16.62 +/- 0.47 0.001% * 2.7932% (0.28 0.02 0.02) = 0.001% HG LEU 115 - HG2 MET 96 15.06 +/- 1.26 0.003% * 0.8205% (0.08 0.02 0.02) = 0.001% HG LEU 67 - HB2 PRO 52 21.16 +/- 1.23 0.000% * 7.2951% (0.73 0.02 0.02) = 0.001% HB3 LEU 67 - HB2 PRO 52 21.18 +/- 0.56 0.000% * 6.4990% (0.65 0.02 0.02) = 0.001% QB ALA 120 - HG2 MET 96 15.24 +/- 0.46 0.002% * 0.8205% (0.08 0.02 0.02) = 0.001% HG LEU 40 - HB2 PRO 52 22.21 +/- 1.03 0.000% * 8.3913% (0.84 0.02 0.02) = 0.001% HG12 ILE 19 - HG2 MET 96 16.29 +/- 0.74 0.002% * 0.6570% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 PRO 52 27.04 +/- 1.35 0.000% * 10.0239% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 PRO 52 22.76 +/- 0.40 0.000% * 2.2366% (0.22 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.01 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 = 0.634, support = 0.0191, residual support = 3.42: HB3 PRO 93 - HD2 PRO 52 6.74 +/- 0.31 89.291% * 7.1341% (0.65 0.02 3.90) = 87.507% kept HB3 ASP- 44 - HD2 PRO 52 12.06 +/- 0.61 2.919% * 10.8097% (0.98 0.02 0.02) = 4.335% kept QB ALA 84 - HD2 PRO 52 11.62 +/- 0.31 3.579% * 7.5752% (0.69 0.02 0.02) = 3.724% kept HG2 LYS+ 111 - HD2 PRO 52 13.18 +/- 0.53 1.685% * 9.2114% (0.84 0.02 0.02) = 2.132% HB3 LEU 80 - HD2 PRO 52 15.75 +/- 0.82 0.600% * 10.8097% (0.98 0.02 0.02) = 0.891% HB2 LEU 63 - HD2 PRO 52 15.63 +/- 0.33 0.582% * 11.0280% (1.00 0.02 0.02) = 0.882% T QB ALA 88 - HD2 PRO 52 14.33 +/- 0.54 0.997% * 1.9314% (0.18 0.02 0.02) = 0.265% HG LEU 98 - HD2 PRO 52 21.55 +/- 1.14 0.090% * 8.8306% (0.80 0.02 0.02) = 0.109% QB ALA 124 - HD2 PRO 52 24.84 +/- 0.40 0.037% * 9.8903% (0.90 0.02 0.02) = 0.050% HB2 LEU 31 - HD2 PRO 52 25.05 +/- 0.78 0.035% * 9.8903% (0.90 0.02 0.02) = 0.048% T HG3 LYS+ 106 - HD2 PRO 52 19.70 +/- 0.89 0.159% * 1.7016% (0.15 0.02 0.02) = 0.037% HG2 LYS+ 99 - HD2 PRO 52 27.61 +/- 0.45 0.019% * 6.2436% (0.57 0.02 0.02) = 0.017% HG2 LYS+ 38 - HD2 PRO 52 32.72 +/- 0.57 0.007% * 4.9442% (0.45 0.02 0.02) = 0.005% Distance limit 3.65 A violated in 20 structures by 3.01 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.801, support = 7.85, residual support = 204.0: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.990% * 98.0341% (0.80 7.85 204.02) = 100.000% kept T HA SER 48 - HD3 PRO 52 8.22 +/- 0.23 0.009% * 0.3093% (0.99 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 17.34 +/- 0.59 0.000% * 0.3012% (0.97 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 20.17 +/- 0.64 0.000% * 0.2019% (0.65 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 21.19 +/- 0.69 0.000% * 0.2266% (0.73 0.02 0.02) = 0.000% QB SER 85 - HD3 PRO 52 16.86 +/- 0.39 0.000% * 0.0547% (0.18 0.02 0.02) = 0.000% HA GLN 116 - HD3 PRO 52 17.78 +/- 0.50 0.000% * 0.0618% (0.20 0.02 0.02) = 0.000% HA LYS+ 65 - HD3 PRO 52 21.99 +/- 0.45 0.000% * 0.0695% (0.22 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 30.43 +/- 0.69 0.000% * 0.2952% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 28.70 +/- 0.62 0.000% * 0.1893% (0.61 0.02 0.02) = 0.000% T HA VAL 70 - HD3 PRO 52 26.08 +/- 0.50 0.000% * 0.0618% (0.20 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 PRO 52 26.16 +/- 0.75 0.000% * 0.0547% (0.18 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 31.39 +/- 0.49 0.000% * 0.1399% (0.45 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 2636 (3.85, 3.98, 51.93 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 7.85, residual support = 204.0: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.656% * 98.7224% (0.87 7.85 204.02) = 100.000% kept HB2 CYS 53 - HD2 PRO 52 4.71 +/- 0.50 0.343% * 0.1089% (0.38 0.02 49.01) = 0.000% HA ILE 89 - HD2 PRO 52 12.58 +/- 0.53 0.001% * 0.1301% (0.45 0.02 0.02) = 0.000% T HB3 SER 82 - HD2 PRO 52 21.01 +/- 0.52 0.000% * 0.2678% (0.92 0.02 0.02) = 0.000% HB THR 118 - HD2 PRO 52 16.52 +/- 0.32 0.000% * 0.0448% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 25.28 +/- 0.69 0.000% * 0.2323% (0.80 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 26.93 +/- 0.55 0.000% * 0.1760% (0.61 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 27.55 +/- 1.06 0.000% * 0.1877% (0.65 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 29.55 +/- 0.54 0.000% * 0.1301% (0.45 0.02 0.02) = 0.000% Distance limit 2.56 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 = 16.6: O HA1 GLY 51 - HD3 PRO 52 2.55 +/- 0.20 99.915% * 95.5623% (0.76 3.95 16.58) = 100.000% kept HB THR 77 - HD3 PRO 52 9.83 +/- 0.57 0.036% * 0.5680% (0.90 0.02 0.02) = 0.000% HA ALA 57 - HD3 PRO 52 10.17 +/- 0.38 0.038% * 0.2840% (0.45 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 13.41 +/- 0.43 0.007% * 0.5290% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 15.96 +/- 0.76 0.002% * 0.5847% (0.92 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 17.34 +/- 0.31 0.001% * 0.5680% (0.90 0.02 0.02) = 0.000% T HA ILE 103 - HD3 PRO 52 23.92 +/- 0.38 0.000% * 0.6112% (0.97 0.02 0.02) = 0.000% HA ASP- 86 - HD3 PRO 52 21.38 +/- 0.34 0.000% * 0.1109% (0.18 0.02 0.02) = 0.000% T HA THR 39 - HD3 PRO 52 29.72 +/- 0.57 0.000% * 0.5494% (0.87 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 38.38 +/- 1.99 0.000% * 0.5072% (0.80 0.02 0.02) = 0.000% HA ALA 12 - HD3 PRO 52 35.14 +/- 1.71 0.000% * 0.1253% (0.20 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2638 (4.29, 3.98, 51.93 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 5.5, residual support = 16.6: O HA1 GLY 51 - HD2 PRO 52 3.29 +/- 0.16 99.691% * 92.6153% (0.34 5.50 16.58) = 99.997% kept HB THR 77 - HD2 PRO 52 9.21 +/- 0.66 0.244% * 0.9521% (0.97 0.02 0.02) = 0.003% HA ASP- 44 - HD2 PRO 52 12.04 +/- 0.35 0.044% * 0.9778% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HD2 PRO 52 15.15 +/- 0.69 0.011% * 0.5191% (0.53 0.02 0.02) = 0.000% T HA SER 85 - HD2 PRO 52 16.85 +/- 0.26 0.006% * 0.9521% (0.97 0.02 0.02) = 0.000% HA ASP- 86 - HD2 PRO 52 20.74 +/- 0.27 0.002% * 0.5191% (0.53 0.02 0.02) = 0.000% T HA ILE 103 - HD2 PRO 52 22.83 +/- 0.27 0.001% * 0.8848% (0.90 0.02 0.02) = 0.000% HA GLU- 14 - HD2 PRO 52 27.25 +/- 1.15 0.000% * 0.4423% (0.45 0.02 0.02) = 0.000% T HA THR 39 - HD2 PRO 52 28.28 +/- 0.46 0.000% * 0.4423% (0.45 0.02 0.02) = 0.000% HA LEU 104 - HD2 PRO 52 24.92 +/- 0.25 0.001% * 0.1522% (0.15 0.02 0.02) = 0.000% HA MET 11 - HD2 PRO 52 36.84 +/- 2.06 0.000% * 0.9844% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HD2 PRO 52 33.61 +/- 1.69 0.000% * 0.5585% (0.57 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2639 (2.33, 3.84, 51.93 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.6, residual support = 204.0: O HG2 PRO 52 - HD3 PRO 52 2.39 +/- 0.21 98.888% * 98.9770% (0.90 6.60 204.02) = 99.999% kept HG2 MET 92 - HD3 PRO 52 5.71 +/- 0.92 1.105% * 0.1256% (0.38 0.02 0.02) = 0.001% QG GLU- 114 - HD3 PRO 52 14.08 +/- 0.61 0.003% * 0.1500% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HD3 PRO 52 15.08 +/- 0.84 0.002% * 0.1760% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HD3 PRO 52 14.34 +/- 0.25 0.003% * 0.1141% (0.34 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 28.79 +/- 0.65 0.000% * 0.3316% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - HD3 PRO 52 35.14 +/- 0.58 0.000% * 0.1256% (0.38 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2640 (2.08, 3.84, 51.93 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 6.6, residual support = 204.0: O HG3 PRO 52 - HD3 PRO 52 2.82 +/- 0.22 99.393% * 98.7385% (0.97 6.60 204.02) = 100.000% kept T HB2 PRO 93 - HD3 PRO 52 6.71 +/- 0.43 0.594% * 0.0614% (0.20 0.02 3.90) = 0.000% HG2 PRO 58 - HD3 PRO 52 12.90 +/- 0.26 0.011% * 0.2994% (0.97 0.02 0.02) = 0.000% HB VAL 24 - HD3 PRO 52 22.72 +/- 1.04 0.000% * 0.0773% (0.25 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 29.04 +/- 1.13 0.000% * 0.2863% (0.92 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 27.93 +/- 1.02 0.000% * 0.1632% (0.53 0.02 0.02) = 0.000% QB GLN 32 - HD3 PRO 52 27.43 +/- 0.70 0.000% * 0.0957% (0.31 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 37.88 +/- 2.68 0.000% * 0.2782% (0.90 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2641 (1.85, 3.84, 51.93 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 6.6, residual support = 204.0: O HB3 PRO 52 - HD3 PRO 52 3.56 +/- 0.11 96.683% * 95.7818% (0.57 6.60 204.02) = 99.986% kept HG2 ARG+ 54 - HD3 PRO 52 6.77 +/- 0.44 2.356% * 0.4852% (0.95 0.02 0.02) = 0.012% HB ILE 56 - HD3 PRO 52 8.01 +/- 0.55 0.886% * 0.1279% (0.25 0.02 0.02) = 0.001% HB3 GLN 90 - HD3 PRO 52 13.24 +/- 0.63 0.038% * 0.3920% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 PRO 52 15.06 +/- 0.65 0.018% * 0.3523% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 PRO 52 16.72 +/- 0.43 0.009% * 0.3318% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 20.73 +/- 0.66 0.003% * 0.4735% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 24.03 +/- 0.50 0.001% * 0.4950% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 24.20 +/- 0.50 0.001% * 0.2904% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 26.32 +/- 0.48 0.001% * 0.4284% (0.84 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 52 23.07 +/- 0.52 0.001% * 0.1583% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 28.03 +/- 0.56 0.000% * 0.5028% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 52 24.00 +/- 0.55 0.001% * 0.1015% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 PRO 52 33.57 +/- 0.45 0.000% * 0.0791% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 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 = 49.0: HN CYS 53 - HD3 PRO 52 3.59 +/- 0.30 99.989% * 99.3000% (0.61 6.08 49.01) = 100.000% kept HN LEU 80 - HD3 PRO 52 17.14 +/- 1.41 0.010% * 0.2021% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD3 PRO 52 24.56 +/- 0.61 0.001% * 0.3483% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD3 PRO 52 28.17 +/- 0.45 0.000% * 0.1497% (0.28 0.02 0.02) = 0.000% Distance limit 4.18 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 = 16.6: HN GLY 51 - HD3 PRO 52 2.31 +/- 0.08 99.999% * 99.5263% (0.92 3.95 16.58) = 100.000% kept HN VAL 107 - HD3 PRO 52 15.97 +/- 0.49 0.001% * 0.4737% (0.87 0.02 0.02) = 0.000% Distance limit 4.05 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 = 0.62, support = 0.02, residual support = 0.02: HN ARG+ 54 - HD2 PRO 52 4.44 +/- 0.19 89.848% * 16.5352% (0.61 0.02 0.02) = 88.083% kept HN PHE 55 - HD2 PRO 52 6.42 +/- 0.24 10.057% * 19.7962% (0.73 0.02 0.02) = 11.804% kept HN ASP- 62 - HD2 PRO 52 14.86 +/- 0.38 0.065% * 25.1660% (0.92 0.02 0.02) = 0.097% HN ALA 88 - HD2 PRO 52 17.41 +/- 0.38 0.025% * 6.7978% (0.25 0.02 0.02) = 0.010% HN LEU 31 - HD2 PRO 52 24.31 +/- 0.53 0.003% * 26.3097% (0.97 0.02 0.02) = 0.005% HN LYS+ 38 - HD2 PRO 52 30.93 +/- 0.48 0.001% * 5.3951% (0.20 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 20 structures by 0.68 A, eliminated. Peak unassigned. Peak 2645 (8.10, 3.98, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 7.19, residual support = 49.0: HN CYS 53 - HD2 PRO 52 2.33 +/- 0.30 99.998% * 99.4072% (0.61 7.19 49.01) = 100.000% kept HN LEU 80 - HD2 PRO 52 16.18 +/- 1.20 0.002% * 0.1711% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD2 PRO 52 23.32 +/- 0.66 0.000% * 0.2949% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD2 PRO 52 26.71 +/- 0.51 0.000% * 0.1268% (0.28 0.02 0.02) = 0.000% Distance limit 4.00 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 = 8.18: QB CYS 50 - HB3 CYS 53 2.88 +/- 0.42 99.727% * 96.8478% (0.92 1.50 8.18) = 99.997% kept QE LYS+ 74 - HB3 CYS 53 8.61 +/- 0.63 0.221% * 1.3233% (0.95 0.02 0.02) = 0.003% HB3 ASP- 78 - HB3 CYS 53 11.29 +/- 0.89 0.041% * 0.7920% (0.57 0.02 0.02) = 0.000% HB2 PHE 72 - HB3 CYS 53 14.45 +/- 0.77 0.010% * 0.2450% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYS 53 24.72 +/- 0.63 0.000% * 0.7920% (0.57 0.02 0.02) = 0.000% Distance limit 4.09 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 = 8.18: T QB CYS 50 - HB2 CYS 53 2.73 +/- 0.33 99.829% * 96.3763% (0.92 1.50 8.18) = 99.998% kept QE LYS+ 74 - HB2 CYS 53 8.62 +/- 0.55 0.148% * 1.2484% (0.90 0.02 0.02) = 0.002% HB2 PHE 72 - HB2 CYS 53 14.43 +/- 0.83 0.006% * 0.7881% (0.57 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 CYS 53 12.12 +/- 0.84 0.016% * 0.2438% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYS 53 24.57 +/- 0.58 0.000% * 1.3434% (0.97 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2650 (1.26, 4.17, 63.73 ppm): 10 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 0.02: T QG2 ILE 56 - HA CYS 53 2.29 +/- 0.47 99.928% * 14.3765% (0.95 0.02 0.02) = 99.945% kept QB ALA 91 - HA CYS 53 9.99 +/- 0.97 0.048% * 13.6298% (0.90 0.02 0.02) = 0.045% HG2 LYS+ 74 - HA CYS 53 10.41 +/- 0.56 0.021% * 5.1841% (0.34 0.02 0.02) = 0.008% QB ALA 34 - HA CYS 53 18.72 +/- 0.25 0.001% * 12.1694% (0.80 0.02 0.02) = 0.000% QG2 THR 39 - HA CYS 53 19.50 +/- 0.41 0.000% * 13.6298% (0.90 0.02 0.02) = 0.000% T HG13 ILE 19 - HA CYS 53 19.18 +/- 0.56 0.000% * 8.6043% (0.57 0.02 0.02) = 0.000% QG2 THR 23 - HA CYS 53 18.65 +/- 0.44 0.001% * 6.8136% (0.45 0.02 0.02) = 0.000% T HG LEU 71 - HA CYS 53 19.86 +/- 0.46 0.000% * 4.6908% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA CYS 53 24.52 +/- 0.54 0.000% * 5.7039% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA CYS 53 29.93 +/- 0.59 0.000% * 15.1978% (1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2651 (8.10, 4.17, 63.73 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.92, residual support = 41.8: O HN CYS 53 - HA CYS 53 2.73 +/- 0.02 99.998% * 99.1363% (0.61 4.92 41.78) = 100.000% kept HN LEU 80 - HA CYS 53 17.12 +/- 1.28 0.002% * 0.2493% (0.38 0.02 0.02) = 0.000% HN THR 26 - HA CYS 53 22.79 +/- 0.45 0.000% * 0.4297% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HA CYS 53 23.94 +/- 0.36 0.000% * 0.1847% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.10, 3.83, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.05, residual support = 41.8: O HN CYS 53 - HB2 CYS 53 2.87 +/- 0.28 99.995% * 99.1583% (0.61 5.05 41.78) = 100.000% kept HN LEU 80 - HB2 CYS 53 16.39 +/- 1.29 0.004% * 0.2430% (0.38 0.02 0.02) = 0.000% HN THR 26 - HB2 CYS 53 22.03 +/- 0.56 0.001% * 0.4188% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HB2 CYS 53 24.16 +/- 0.47 0.000% * 0.1800% (0.28 0.02 0.02) = 0.000% Distance limit 4.08 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 = 5.22, residual support = 30.7: HN ARG+ 54 - HB2 CYS 53 3.29 +/- 0.11 94.192% * 98.9323% (0.97 5.22 30.67) = 99.992% kept HN PHE 55 - HB2 CYS 53 5.26 +/- 0.26 5.725% * 0.1213% (0.31 0.02 0.02) = 0.007% HN ASP- 62 - HB2 CYS 53 10.72 +/- 0.33 0.082% * 0.3716% (0.95 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYS 53 22.35 +/- 0.66 0.001% * 0.3523% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYS 53 28.32 +/- 0.43 0.000% * 0.2224% (0.57 0.02 0.02) = 0.000% Distance limit 3.94 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 = 30.7: HN ARG+ 54 - HB3 CYS 53 3.85 +/- 0.07 99.811% * 99.1258% (0.87 5.07 30.67) = 100.000% kept HN ASP- 62 - HB3 CYS 53 11.29 +/- 0.76 0.185% * 0.2371% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYS 53 21.81 +/- 0.64 0.003% * 0.2021% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYS 53 27.95 +/- 0.35 0.001% * 0.4350% (0.97 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.7, residual support = 161.7: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.82 +/- 0.24 93.978% * 99.3575% (0.87 4.70 161.66) = 99.994% kept QB ALA 57 - HD2 ARG+ 54 5.05 +/- 0.86 6.020% * 0.0965% (0.20 0.02 0.02) = 0.006% HD3 LYS+ 111 - HD2 ARG+ 54 17.88 +/- 0.70 0.002% * 0.1086% (0.22 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 ARG+ 54 23.92 +/- 0.92 0.000% * 0.2187% (0.45 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 27.82 +/- 1.52 0.000% * 0.2187% (0.45 0.02 0.02) = 0.000% Distance limit 3.45 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 = 3.57, residual support = 161.7: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.949% * 98.2819% (0.87 3.57 161.66) = 100.000% kept QB PHE 55 - HD3 ARG+ 54 6.74 +/- 0.62 0.037% * 0.3086% (0.49 0.02 2.29) = 0.000% HB3 CYS 53 - HD3 ARG+ 54 8.10 +/- 0.46 0.011% * 0.5077% (0.80 0.02 30.67) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 11.46 +/- 0.60 0.001% * 0.3846% (0.61 0.02 0.02) = 0.000% HB2 PHE 59 - HD3 ARG+ 54 12.52 +/- 1.06 0.001% * 0.1581% (0.25 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 23.45 +/- 1.62 0.000% * 0.3590% (0.57 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2657 (3.24, 3.34, 43.59 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.57, residual support = 161.7: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.5158% (1.00 3.57 161.66) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 23.89 +/- 0.98 0.000% * 0.4842% (0.87 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2658 (1.61, 3.25, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.74, residual support = 161.7: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.67 +/- 0.27 96.061% * 99.1952% (0.87 3.74 161.66) = 99.995% kept QB ALA 57 - HD3 ARG+ 54 5.39 +/- 0.91 3.937% * 0.1209% (0.20 0.02 0.02) = 0.005% HD3 LYS+ 111 - HD3 ARG+ 54 18.48 +/- 0.70 0.001% * 0.1360% (0.22 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 ARG+ 54 24.65 +/- 1.06 0.000% * 0.2739% (0.45 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 27.93 +/- 1.52 0.000% * 0.2739% (0.45 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2659 (1.88, 3.25, 43.59 ppm): 13 chemical-shift based assignments, quality = 0.487, support = 4.04, residual support = 161.7: O T HG2 ARG+ 54 - HD3 ARG+ 54 2.62 +/- 0.29 99.910% * 92.3984% (0.49 4.04 161.66) = 99.999% kept HB ILE 56 - HD3 ARG+ 54 9.65 +/- 0.55 0.054% * 0.9312% (0.99 0.02 0.02) = 0.001% HB3 PRO 58 - HD3 ARG+ 54 10.79 +/- 1.10 0.031% * 0.3863% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HD3 ARG+ 54 15.11 +/- 1.06 0.004% * 0.5699% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 20.63 +/- 0.67 0.000% * 0.7848% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 21.12 +/- 0.87 0.000% * 0.6822% (0.73 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 21.61 +/- 0.61 0.000% * 0.7523% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 22.98 +/- 0.72 0.000% * 0.4943% (0.53 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 26.73 +/- 1.11 0.000% * 0.7180% (0.76 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 ARG+ 54 25.90 +/- 1.64 0.000% * 0.3863% (0.41 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 27.93 +/- 0.99 0.000% * 0.6078% (0.65 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 28.37 +/- 0.51 0.000% * 0.4212% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 35.06 +/- 1.25 0.000% * 0.8673% (0.92 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2660 (2.04, 3.25, 43.59 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 4.07, residual support = 161.7: O HB2 ARG+ 54 - HD3 ARG+ 54 3.08 +/- 0.49 99.924% * 95.6062% (0.73 4.07 161.66) = 100.000% kept HB2 PRO 93 - HD3 ARG+ 54 11.18 +/- 0.58 0.062% * 0.2658% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HD3 ARG+ 54 18.17 +/- 1.00 0.003% * 0.6239% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 111 - HD3 ARG+ 54 16.97 +/- 0.65 0.004% * 0.2205% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HD3 ARG+ 54 20.12 +/- 0.57 0.002% * 0.5176% (0.80 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 ARG+ 54 19.26 +/- 1.61 0.003% * 0.1797% (0.28 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 24.73 +/- 1.93 0.001% * 0.4182% (0.65 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 26.70 +/- 1.16 0.000% * 0.6239% (0.97 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 26.68 +/- 1.38 0.000% * 0.6239% (0.97 0.02 0.02) = 0.000% QB GLU- 15 - HD3 ARG+ 54 24.09 +/- 1.37 0.001% * 0.1797% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 35.13 +/- 0.74 0.000% * 0.6407% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 ARG+ 54 31.33 +/- 1.06 0.000% * 0.0997% (0.15 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2661 (1.86, 1.60, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 5.13, residual support = 161.7: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.980% * 96.4519% (0.92 5.13 161.66) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 8.68 +/- 0.30 0.007% * 0.2636% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 54 7.96 +/- 0.58 0.013% * 0.0806% (0.20 0.02 0.02) = 0.000% HB2 MET 92 - HG3 ARG+ 54 13.70 +/- 1.03 0.001% * 0.0806% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 19.64 +/- 0.85 0.000% * 0.4074% (1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 19.70 +/- 0.36 0.000% * 0.3994% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 20.36 +/- 0.71 0.000% * 0.4038% (0.99 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 22.23 +/- 0.53 0.000% * 0.3854% (0.95 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 25.89 +/- 1.03 0.000% * 0.3534% (0.87 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 ARG+ 54 27.33 +/- 0.75 0.000% * 0.4038% (0.99 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 27.35 +/- 0.52 0.000% * 0.3654% (0.90 0.02 0.02) = 0.000% T HG LEU 123 - HG3 ARG+ 54 22.19 +/- 0.86 0.000% * 0.0806% (0.20 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 ARG+ 54 25.89 +/- 0.94 0.000% * 0.1257% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 34.48 +/- 0.80 0.000% * 0.1983% (0.49 0.02 0.02) = 0.000% Distance limit 2.57 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 = 5.16, residual support = 161.7: O HB2 ARG+ 54 - HG3 ARG+ 54 2.67 +/- 0.11 99.992% * 91.7868% (0.31 5.16 161.66) = 100.000% kept HB2 LYS+ 111 - HG3 ARG+ 54 16.10 +/- 0.31 0.002% * 0.8804% (0.76 0.02 0.02) = 0.000% HB ILE 119 - HG3 ARG+ 54 17.95 +/- 0.67 0.001% * 0.6987% (0.61 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 ARG+ 54 19.09 +/- 1.32 0.001% * 0.7913% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HG3 ARG+ 54 16.10 +/- 0.53 0.002% * 0.2280% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HG3 ARG+ 54 18.97 +/- 0.41 0.001% * 0.4324% (0.38 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 ARG+ 54 24.76 +/- 1.41 0.000% * 1.1292% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HG3 ARG+ 54 23.96 +/- 1.25 0.000% * 0.7913% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 ARG+ 54 25.93 +/- 1.16 0.000% * 1.0332% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 ARG+ 54 25.92 +/- 0.98 0.000% * 0.6987% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HG3 ARG+ 54 22.17 +/- 1.02 0.000% * 0.1778% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 ARG+ 54 30.31 +/- 1.01 0.000% * 0.5608% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 ARG+ 54 34.35 +/- 0.72 0.000% * 0.7913% (0.69 0.02 0.02) = 0.000% Distance limit 3.28 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 = 161.7: O HA ARG+ 54 - HG3 ARG+ 54 3.09 +/- 0.62 99.988% * 98.2231% (1.00 4.76 161.66) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 16.20 +/- 0.46 0.007% * 0.2502% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 21.38 +/- 0.70 0.002% * 0.2668% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG3 ARG+ 54 19.18 +/- 0.33 0.003% * 0.0722% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 28.64 +/- 0.79 0.000% * 0.4043% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 28.14 +/- 1.12 0.000% * 0.2668% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 30.04 +/- 0.81 0.000% * 0.1849% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 ARG+ 54 31.88 +/- 1.80 0.000% * 0.1147% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 36.34 +/- 0.78 0.000% * 0.2170% (0.53 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.74, residual support = 161.7: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.67 +/- 0.27 100.000% * 99.7134% (0.76 3.74 161.66) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 22.71 +/- 0.73 0.000% * 0.2866% (0.41 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2666 (3.35, 1.60, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 4.7, residual support = 161.7: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.82 +/- 0.24 98.375% * 98.6873% (0.87 4.70 161.66) = 99.995% kept QB PHE 55 - HG3 ARG+ 54 6.17 +/- 0.17 1.005% * 0.2358% (0.49 0.02 2.29) = 0.002% HB3 CYS 53 - HG3 ARG+ 54 6.83 +/- 0.32 0.542% * 0.3879% (0.80 0.02 30.67) = 0.002% HD3 PRO 93 - HG3 ARG+ 54 10.06 +/- 0.60 0.060% * 0.2939% (0.61 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 ARG+ 54 12.05 +/- 0.59 0.017% * 0.1208% (0.25 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 23.43 +/- 0.90 0.000% * 0.2743% (0.57 0.02 0.02) = 0.000% Distance limit 3.37 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 = 6.48, residual support = 161.7: HN ARG+ 54 - HG3 ARG+ 54 3.65 +/- 0.22 99.948% * 99.3142% (0.87 6.48 161.66) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 13.41 +/- 0.93 0.051% * 0.1860% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 28.05 +/- 0.94 0.001% * 0.1585% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 33.58 +/- 0.80 0.000% * 0.3412% (0.97 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 2668 (1.61, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.13, residual support = 161.7: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 99.530% * 99.1531% (0.87 5.13 161.66) = 100.000% kept QB ALA 57 - HG2 ARG+ 54 4.45 +/- 0.46 0.468% * 0.0882% (0.20 0.02 0.02) = 0.000% T HB3 LEU 123 - HG3 PRO 68 12.76 +/- 1.97 0.001% * 0.0533% (0.12 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 PRO 68 13.67 +/- 1.55 0.001% * 0.0533% (0.12 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 ARG+ 54 17.48 +/- 0.35 0.000% * 0.0992% (0.22 0.02 0.02) = 0.000% QB ALA 57 - HG3 PRO 68 16.53 +/- 0.48 0.000% * 0.0235% (0.05 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 24.34 +/- 0.66 0.000% * 0.1998% (0.45 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 26.50 +/- 1.10 0.000% * 0.1998% (0.45 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 25.89 +/- 1.03 0.000% * 0.1032% (0.23 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 PRO 68 27.50 +/- 1.26 0.000% * 0.0265% (0.06 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 2669 (2.02, 1.86, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.142, support = 2.89, residual support = 34.6: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 93.432% * 18.0894% (0.12 2.35 34.64) = 78.577% kept O HB3 PRO 68 - HG3 PRO 68 2.83 +/- 0.26 6.560% * 70.2398% (0.22 4.90 34.64) = 21.423% kept QB GLU- 15 - HG3 PRO 68 9.54 +/- 1.58 0.006% * 0.3428% (0.27 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 PRO 68 12.87 +/- 1.33 0.001% * 0.3428% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 15.94 +/- 0.28 0.000% * 1.2846% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 15.81 +/- 0.47 0.000% * 0.7809% (0.61 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 18.15 +/- 1.12 0.000% * 1.2846% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 14.68 +/- 0.56 0.000% * 0.1807% (0.14 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 23.13 +/- 0.96 0.000% * 1.2846% (1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 ARG+ 54 17.69 +/- 0.46 0.000% * 0.2548% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 21.08 +/- 0.81 0.000% * 0.6773% (0.53 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 68 15.50 +/- 1.41 0.000% * 0.0680% (0.05 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 24.04 +/- 1.43 0.000% * 1.0753% (0.84 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 18.36 +/- 0.58 0.000% * 0.1540% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 19.91 +/- 1.31 0.000% * 0.2084% (0.16 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 68 18.40 +/- 2.02 0.000% * 0.0857% (0.07 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 24.03 +/- 1.21 0.000% * 0.5772% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 68 17.20 +/- 0.83 0.000% * 0.0680% (0.05 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 24.78 +/- 1.29 0.000% * 0.5772% (0.45 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 29.15 +/- 0.96 0.000% * 1.1884% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 24.63 +/- 1.31 0.000% * 0.3428% (0.27 0.02 0.02) = 0.000% T HB2 GLN 30 - HG2 ARG+ 54 24.80 +/- 0.98 0.000% * 0.2548% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 27.15 +/- 0.70 0.000% * 0.3171% (0.25 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 ARG+ 54 33.47 +/- 0.43 0.000% * 0.3210% (0.25 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2670 (3.35, 1.86, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.771, support = 4.8, residual support = 144.6: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.82 +/- 0.21 51.201% * 84.4679% (0.87 4.82 161.66) = 86.539% kept O HD3 PRO 68 - HG3 PRO 68 2.85 +/- 0.18 47.639% * 14.1140% (0.15 4.63 34.64) = 13.454% kept HB3 CYS 53 - HG2 ARG+ 54 5.78 +/- 0.26 0.688% * 0.3232% (0.80 0.02 30.67) = 0.004% QB PHE 55 - HG2 ARG+ 54 6.25 +/- 0.16 0.422% * 0.1965% (0.49 0.02 2.29) = 0.002% HD3 PRO 93 - HG2 ARG+ 54 9.39 +/- 0.44 0.037% * 0.2448% (0.61 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 11.54 +/- 0.57 0.011% * 0.1007% (0.25 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 22.75 +/- 0.96 0.000% * 0.2285% (0.57 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.48 +/- 0.85 0.001% * 0.0269% (0.07 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 22.88 +/- 0.73 0.000% * 0.0863% (0.21 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 21.14 +/- 0.56 0.000% * 0.0524% (0.13 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.44 +/- 1.48 0.000% * 0.0934% (0.23 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 25.60 +/- 0.70 0.000% * 0.0653% (0.16 0.02 0.02) = 0.000% Distance limit 3.25 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 = 4.04, residual support = 161.7: O T HD3 ARG+ 54 - HG2 ARG+ 54 2.62 +/- 0.29 100.000% * 99.8681% (0.31 4.04 161.66) = 100.000% kept T HD3 ARG+ 54 - HG3 PRO 68 25.90 +/- 1.64 0.000% * 0.1319% (0.08 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2672 (4.11, 1.86, 27.63 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.9, residual support = 161.7: O T HA ARG+ 54 - HG2 ARG+ 54 2.46 +/- 0.25 99.967% * 97.7154% (1.00 4.90 161.66) = 100.000% kept HA ALA 124 - HG3 PRO 68 12.20 +/- 2.19 0.024% * 0.1044% (0.26 0.02 0.02) = 0.000% T HA LEU 115 - HG2 ARG+ 54 15.81 +/- 0.26 0.002% * 0.2421% (0.61 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 13.99 +/- 1.05 0.004% * 0.0477% (0.12 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 20.40 +/- 0.66 0.000% * 0.2582% (0.65 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 18.46 +/- 1.30 0.001% * 0.0646% (0.16 0.02 0.02) = 0.000% HA GLU- 114 - HG2 ARG+ 54 18.96 +/- 0.19 0.001% * 0.0699% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 19.27 +/- 1.24 0.001% * 0.0560% (0.14 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 28.25 +/- 0.47 0.000% * 0.3912% (0.98 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 23.01 +/- 0.78 0.000% * 0.1065% (0.27 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 21.73 +/- 0.97 0.000% * 0.0689% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 27.02 +/- 1.08 0.000% * 0.2582% (0.65 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 PRO 68 20.17 +/- 1.70 0.000% * 0.0296% (0.07 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 29.03 +/- 0.63 0.000% * 0.1789% (0.45 0.02 0.02) = 0.000% HA GLU- 114 - HG3 PRO 68 22.22 +/- 1.54 0.000% * 0.0187% (0.05 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 ARG+ 54 30.96 +/- 1.96 0.000% * 0.1110% (0.28 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 29.03 +/- 0.75 0.000% * 0.0689% (0.17 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 35.32 +/- 0.70 0.000% * 0.2100% (0.53 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2673 (7.87, 1.86, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 6.66, residual support = 161.7: HN ARG+ 54 - HG2 ARG+ 54 2.92 +/- 0.19 99.962% * 99.0780% (0.87 6.66 161.66) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 12.81 +/- 0.57 0.016% * 0.1804% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 12.81 +/- 0.49 0.016% * 0.0481% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 15.93 +/- 1.31 0.005% * 0.0883% (0.26 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 19.26 +/- 0.75 0.001% * 0.0410% (0.12 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 26.94 +/- 0.89 0.000% * 0.1538% (0.45 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 24.33 +/- 0.56 0.000% * 0.0794% (0.23 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 32.60 +/- 0.65 0.000% * 0.3310% (0.97 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2674 (1.63, 1.95, 30.44 ppm): 7 chemical-shift based assignments, quality = 0.962, support = 0.0199, residual support = 0.0199: QB ALA 57 - HB3 ARG+ 54 4.93 +/- 0.21 99.547% * 19.4000% (0.97 0.02 0.02) = 99.684% kept HD2 LYS+ 74 - HB3 ARG+ 54 13.90 +/- 0.64 0.209% * 14.5972% (0.73 0.02 0.02) = 0.158% HD3 LYS+ 111 - HB3 ARG+ 54 15.18 +/- 0.36 0.123% * 19.7041% (0.98 0.02 0.02) = 0.125% QD LYS+ 65 - HB3 ARG+ 54 15.94 +/- 0.71 0.090% * 3.5205% (0.18 0.02 0.02) = 0.016% HB3 LEU 123 - HB3 ARG+ 54 23.39 +/- 0.57 0.009% * 19.4000% (0.97 0.02 0.02) = 0.009% HB2 LYS+ 121 - HB3 ARG+ 54 20.78 +/- 0.39 0.018% * 3.9782% (0.20 0.02 0.02) = 0.004% QD LYS+ 33 - HB3 ARG+ 54 27.21 +/- 0.92 0.004% * 19.4000% (0.97 0.02 0.02) = 0.004% Distance limit 3.09 A violated in 20 structures by 1.84 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.43, residual support = 161.7: O HN ARG+ 54 - HB3 ARG+ 54 2.23 +/- 0.25 99.996% * 98.9998% (0.87 4.43 161.66) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 12.88 +/- 0.23 0.004% * 0.2713% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 27.46 +/- 0.60 0.000% * 0.2312% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 32.78 +/- 0.32 0.000% * 0.4977% (0.97 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.43, residual support = 161.7: O HN ARG+ 54 - HB2 ARG+ 54 3.39 +/- 0.31 99.924% * 99.0673% (0.87 6.43 161.66) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 12.39 +/- 0.23 0.046% * 0.1870% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB2 GLU- 14 15.67 +/- 1.79 0.015% * 0.0234% (0.07 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 GLU- 14 18.19 +/- 2.21 0.005% * 0.0505% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 MET 11 21.10 +/- 4.42 0.004% * 0.0332% (0.09 0.02 0.02) = 0.000% HN ASP- 62 - HB2 GLU- 14 19.59 +/- 1.42 0.003% * 0.0275% (0.08 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 28.08 +/- 0.71 0.000% * 0.1594% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 33.06 +/- 0.43 0.000% * 0.3431% (0.97 0.02 0.02) = 0.000% HN LEU 31 - HG2 MET 11 21.72 +/- 3.55 0.002% * 0.0154% (0.04 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 GLU- 14 26.61 +/- 1.16 0.000% * 0.0453% (0.13 0.02 0.02) = 0.000% HN ASP- 62 - HG2 MET 11 27.14 +/- 2.57 0.001% * 0.0181% (0.05 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 MET 11 35.25 +/- 2.49 0.000% * 0.0298% (0.08 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.12 A, kept. Peak 2677 (7.27, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 1.5, residual support = 22.2: QE PHE 59 - HA LEU 115 2.79 +/- 0.51 98.921% * 83.3682% (0.25 1.50 22.18) = 99.978% kept QD PHE 60 - HA ARG+ 54 7.55 +/- 0.51 0.346% * 2.5542% (0.57 0.02 0.02) = 0.011% HN PHE 59 - HA ARG+ 54 7.82 +/- 0.24 0.280% * 1.8547% (0.41 0.02 0.02) = 0.006% HN PHE 59 - HA LEU 115 7.87 +/- 0.40 0.336% * 0.5707% (0.13 0.02 22.18) = 0.002% QE PHE 59 - HA ARG+ 54 11.98 +/- 0.36 0.025% * 3.6125% (0.80 0.02 0.02) = 0.001% QD PHE 60 - HA LEU 115 9.96 +/- 0.25 0.071% * 0.7859% (0.17 0.02 0.02) = 0.001% HN LYS+ 66 - HA LEU 115 12.87 +/- 0.46 0.016% * 1.3607% (0.30 0.02 0.02) = 0.000% HN LYS+ 66 - HA ARG+ 54 15.86 +/- 0.45 0.004% * 4.4221% (0.98 0.02 0.02) = 0.000% HN LYS+ 81 - HA ARG+ 54 21.42 +/- 0.68 0.001% * 1.1249% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA LEU 115 22.83 +/- 0.46 0.001% * 0.3461% (0.08 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2678 (7.86, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.947, support = 6.22, residual support = 157.2: O HN ARG+ 54 - HA ARG+ 54 2.69 +/- 0.02 84.819% * 85.3019% (0.97 6.31 161.66) = 97.218% kept O HN PHE 55 - HA ARG+ 54 3.58 +/- 0.04 15.108% * 13.7053% (0.31 3.17 2.29) = 2.782% kept HN ASP- 62 - HA ARG+ 54 10.50 +/- 0.41 0.025% * 0.2651% (0.95 0.02 0.02) = 0.000% HN ASP- 62 - HA LEU 115 10.32 +/- 0.37 0.027% * 0.0816% (0.29 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 13.41 +/- 0.21 0.005% * 0.0832% (0.30 0.02 0.02) = 0.000% HN PHE 55 - HA LEU 115 11.36 +/- 0.30 0.015% * 0.0266% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HA ARG+ 54 25.71 +/- 0.77 0.000% * 0.2514% (0.90 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 22.16 +/- 0.42 0.000% * 0.0773% (0.28 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 23.82 +/- 0.39 0.000% * 0.0488% (0.17 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 30.82 +/- 0.55 0.000% * 0.1587% (0.57 0.02 0.02) = 0.000% Distance limit 3.19 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 = 4.42, residual support = 15.0: HN ILE 56 - QB PHE 55 3.07 +/- 0.33 98.849% * 97.5222% (0.57 4.42 14.97) = 99.998% kept HN LYS+ 111 - QB PHE 55 6.74 +/- 0.73 1.028% * 0.1734% (0.22 0.02 0.02) = 0.002% HN LEU 63 - QB PHE 55 11.25 +/- 0.22 0.051% * 0.5349% (0.69 0.02 0.02) = 0.000% QE PHE 60 - QB PHE 55 10.47 +/- 0.34 0.069% * 0.1942% (0.25 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 20.95 +/- 0.79 0.001% * 0.6505% (0.84 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 23.52 +/- 1.05 0.001% * 0.7515% (0.97 0.02 0.02) = 0.000% HN ALA 84 - QB PHE 55 19.15 +/- 0.94 0.002% * 0.1734% (0.22 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.07, residual support = 19.0: O HN PHE 55 - QB PHE 55 2.17 +/- 0.30 98.887% * 97.4264% (0.73 3.07 18.96) = 99.994% kept HN ARG+ 54 - QB PHE 55 4.61 +/- 0.40 1.098% * 0.5306% (0.61 0.02 2.29) = 0.006% HN ASP- 62 - QB PHE 55 10.17 +/- 0.26 0.015% * 0.8075% (0.92 0.02 0.02) = 0.000% HN ALA 88 - QB PHE 55 18.72 +/- 1.00 0.000% * 0.2181% (0.25 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 23.95 +/- 0.77 0.000% * 0.8442% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - QB PHE 55 27.66 +/- 0.46 0.000% * 0.1731% (0.20 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2681 (7.29, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.871, support = 0.0194, residual support = 0.0194: QD PHE 60 - QB PHE 55 8.76 +/- 0.32 94.482% * 36.5548% (0.90 0.02 0.02) = 97.169% kept HN LYS+ 66 - QB PHE 55 14.77 +/- 0.31 4.271% * 16.7569% (0.41 0.02 0.02) = 2.013% HN LYS+ 81 - QB PHE 55 20.32 +/- 1.02 0.622% * 40.3993% (0.99 0.02 0.02) = 0.707% HE3 TRP 27 - QB PHE 55 20.29 +/- 0.77 0.625% * 6.2891% (0.15 0.02 0.02) = 0.111% Distance limit 3.26 A violated in 20 structures by 5.49 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.98, residual support = 112.0: O HN ILE 56 - HB ILE 56 2.33 +/- 0.12 99.952% * 96.3150% (0.25 5.98 112.03) = 100.000% kept QE PHE 60 - HB ILE 56 9.05 +/- 0.35 0.032% * 0.7312% (0.57 0.02 2.15) = 0.000% HN LEU 63 - HB ILE 56 10.23 +/- 0.23 0.015% * 0.4406% (0.34 0.02 0.02) = 0.000% HZ2 TRP 87 - HB ILE 56 19.29 +/- 0.65 0.000% * 1.2915% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HB ILE 56 22.17 +/- 0.76 0.000% * 1.2217% (0.95 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2683 (7.34, 1.88, 41.57 ppm): 8 chemical-shift based assignments, quality = 0.621, support = 1.76, residual support = 8.12: QD PHE 55 - HB ILE 56 4.83 +/- 0.74 36.141% * 61.6140% (0.41 2.74 14.97) = 50.539% kept QE PHE 95 - HB ILE 56 4.32 +/- 0.12 63.645% * 34.2396% (0.84 0.75 1.12) = 49.457% kept HD1 TRP 49 - HB ILE 56 11.59 +/- 0.37 0.160% * 0.8354% (0.76 0.02 0.02) = 0.003% HN LEU 67 - HB ILE 56 15.79 +/- 0.26 0.026% * 1.0835% (0.99 0.02 0.02) = 0.001% HD2 HIS 22 - HB ILE 56 18.16 +/- 1.01 0.011% * 0.6630% (0.61 0.02 0.02) = 0.000% HN THR 23 - HB ILE 56 20.56 +/- 0.48 0.005% * 0.9482% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB ILE 56 18.57 +/- 0.64 0.010% * 0.3729% (0.34 0.02 0.02) = 0.000% HD21 ASN 35 - HB ILE 56 27.49 +/- 1.10 0.001% * 0.2434% (0.22 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.89, residual support = 112.0: O T QD1 ILE 56 - HB ILE 56 2.07 +/- 0.09 99.997% * 98.7131% (0.87 3.89 112.03) = 100.000% kept QD2 LEU 73 - HB ILE 56 14.20 +/- 1.25 0.001% * 0.3546% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB ILE 56 16.44 +/- 0.72 0.000% * 0.5243% (0.90 0.02 0.02) = 0.000% T QD2 LEU 123 - HB ILE 56 14.68 +/- 0.52 0.001% * 0.1458% (0.25 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 21.07 +/- 1.05 0.000% * 0.2621% (0.45 0.02 0.02) = 0.000% Distance limit 3.32 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 = 3.58, residual support = 112.0: O T QD1 ILE 56 - QG1 ILE 56 1.91 +/- 0.01 99.994% * 98.6016% (0.87 3.58 112.03) = 100.000% kept T HG3 LYS+ 121 - QG1 ILE 56 12.30 +/- 0.63 0.001% * 0.5698% (0.90 0.02 0.02) = 0.000% T QD2 LEU 73 - QG1 ILE 56 11.90 +/- 1.07 0.002% * 0.3853% (0.61 0.02 0.02) = 0.000% QD2 LEU 123 - QG1 ILE 56 11.44 +/- 0.49 0.002% * 0.1584% (0.25 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 17.71 +/- 0.87 0.000% * 0.2848% (0.45 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2686 (1.28, 0.79, 15.02 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 3.74, residual support = 112.0: T QG2 ILE 56 - QD1 ILE 56 3.12 +/- 0.09 99.329% * 97.7555% (0.72 3.74 112.03) = 99.999% kept QB ALA 91 - QD1 ILE 56 8.76 +/- 1.06 0.381% * 0.2109% (0.29 0.02 0.02) = 0.001% QG2 THR 77 - QD1 ILE 56 8.38 +/- 0.40 0.275% * 0.1352% (0.19 0.02 0.02) = 0.000% T QB ALA 34 - QD1 ILE 56 15.72 +/- 0.27 0.006% * 0.6308% (0.87 0.02 0.02) = 0.000% QG2 THR 23 - QD1 ILE 56 18.09 +/- 0.32 0.003% * 0.6698% (0.93 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 56 16.06 +/- 0.32 0.005% * 0.2109% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 24.28 +/- 0.57 0.000% * 0.3869% (0.54 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 2687 (1.43, 0.79, 15.02 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 2.31, residual support = 4.55: QB ALA 110 - QD1 ILE 56 1.90 +/- 0.10 94.338% * 93.3337% (0.85 2.31 4.55) = 99.987% kept HB3 LEU 115 - QD1 ILE 56 3.20 +/- 0.42 5.636% * 0.2007% (0.21 0.02 0.02) = 0.013% QB ALA 61 - QD1 ILE 56 8.07 +/- 0.18 0.017% * 0.8995% (0.94 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 56 10.65 +/- 0.41 0.003% * 0.7820% (0.82 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 56 14.41 +/- 0.51 0.001% * 0.8836% (0.93 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD1 ILE 56 12.00 +/- 0.98 0.002% * 0.2506% (0.26 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 15.32 +/- 0.31 0.000% * 0.6192% (0.65 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 16.62 +/- 1.18 0.000% * 0.8322% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 56 13.72 +/- 0.32 0.001% * 0.2248% (0.24 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 18.19 +/- 0.36 0.000% * 0.7530% (0.79 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 56 14.15 +/- 1.18 0.001% * 0.1391% (0.15 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 56 16.37 +/- 1.07 0.000% * 0.3706% (0.39 0.02 0.02) = 0.000% HG LEU 40 - QD1 ILE 56 15.22 +/- 0.57 0.000% * 0.2007% (0.21 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 19.84 +/- 1.24 0.000% * 0.5104% (0.54 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2688 (1.71, 0.79, 15.02 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 3.58, residual support = 112.0: O T QG1 ILE 56 - QD1 ILE 56 1.91 +/- 0.01 99.828% * 97.5518% (0.85 3.58 112.03) = 100.000% kept HB3 MET 92 - QD1 ILE 56 6.31 +/- 0.51 0.086% * 0.2499% (0.39 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 ILE 56 6.32 +/- 0.22 0.079% * 0.1876% (0.29 0.02 2.31) = 0.000% QD LYS+ 106 - QD1 ILE 56 10.49 +/- 0.70 0.004% * 0.4646% (0.72 0.02 0.02) = 0.000% HB ILE 89 - QD1 ILE 56 11.80 +/- 0.39 0.002% * 0.2282% (0.36 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 15.68 +/- 0.29 0.000% * 0.4868% (0.76 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 ILE 56 15.17 +/- 0.71 0.000% * 0.3442% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 16.63 +/- 0.34 0.000% * 0.4868% (0.76 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2689 (1.89, 0.79, 15.02 ppm): 10 chemical-shift based assignments, quality = 0.723, support = 3.89, residual support = 112.0: O T HB ILE 56 - QD1 ILE 56 2.07 +/- 0.09 99.860% * 96.6879% (0.72 3.89 112.03) = 99.999% kept HB3 PRO 58 - QD1 ILE 56 6.97 +/- 0.33 0.079% * 0.5829% (0.85 0.02 0.18) = 0.000% HB2 MET 92 - QD1 ILE 56 7.54 +/- 0.38 0.046% * 0.6442% (0.94 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 ILE 56 9.36 +/- 0.29 0.012% * 0.2217% (0.32 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 56 13.17 +/- 0.94 0.002% * 0.1621% (0.24 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 18.59 +/- 0.35 0.000% * 0.6442% (0.94 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 56 15.59 +/- 0.47 0.001% * 0.2006% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 23.00 +/- 0.48 0.000% * 0.5829% (0.85 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 56 19.76 +/- 0.38 0.000% * 0.1286% (0.19 0.02 0.02) = 0.000% HG3 MET 11 - QD1 ILE 56 30.00 +/- 2.14 0.000% * 0.1447% (0.21 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2690 (3.46, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 1.22, residual support = 7.38: T HA LYS+ 112 - QD1 ILE 56 3.07 +/- 0.11 99.817% * 97.7951% (0.79 1.22 7.38) = 99.999% kept HB THR 46 - QD1 ILE 56 9.01 +/- 0.26 0.160% * 0.5903% (0.29 0.02 0.02) = 0.001% HB2 HIS 122 - QD1 ILE 56 12.57 +/- 0.36 0.022% * 1.0828% (0.54 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 ILE 56 18.89 +/- 0.60 0.002% * 0.5318% (0.26 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2691 (4.46, 0.79, 15.02 ppm): 6 chemical-shift based assignments, quality = 0.938, support = 1.5, residual support = 4.55: HA ALA 110 - QD1 ILE 56 1.87 +/- 0.11 99.533% * 96.6281% (0.94 1.50 4.55) = 99.995% kept HA PHE 55 - QD1 ILE 56 4.84 +/- 0.39 0.424% * 1.0409% (0.76 0.02 14.97) = 0.005% HA VAL 107 - QD1 ILE 56 7.05 +/- 0.26 0.036% * 0.4879% (0.36 0.02 0.02) = 0.000% HA GLN 90 - QD1 ILE 56 12.23 +/- 0.56 0.001% * 1.2296% (0.89 0.02 0.02) = 0.000% HA ALA 91 - QD1 ILE 56 10.40 +/- 0.68 0.004% * 0.3241% (0.24 0.02 0.02) = 0.000% HA VAL 42 - QD1 ILE 56 12.06 +/- 0.28 0.001% * 0.2894% (0.21 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2692 (6.90, 0.79, 15.02 ppm): 1 chemical-shift based assignment, quality = 0.821, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 ILE 56 11.77 +/- 0.25 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.38 A violated in 20 structures by 8.39 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 15.02 ppm): 3 chemical-shift based assignments, quality = 0.284, support = 0.0195, residual support = 18.2: HN PHE 59 - QD1 ILE 56 5.07 +/- 0.26 99.062% * 14.7032% (0.29 0.02 18.65) = 97.386% kept HN HIS 122 - QD1 ILE 56 11.31 +/- 0.34 0.819% * 41.3220% (0.82 0.02 0.02) = 2.264% HH2 TRP 87 - QD1 ILE 56 15.70 +/- 0.42 0.119% * 43.9748% (0.87 0.02 0.02) = 0.350% Distance limit 3.49 A violated in 20 structures by 1.58 A, eliminated. Peak unassigned. Peak 2694 (7.39, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.416, support = 0.0199, residual support = 23.3: HN ALA 57 - QD1 ILE 56 4.85 +/- 0.18 90.077% * 20.7175% (0.42 0.02 25.55) = 91.244% kept HE21 GLN 116 - QD1 ILE 56 7.45 +/- 1.09 9.658% * 17.3432% (0.36 0.02 0.02) = 8.190% kept HE21 GLN 90 - QD1 ILE 56 14.26 +/- 1.70 0.256% * 44.5961% (0.91 0.02 0.02) = 0.559% HD21 ASN 35 - QD1 ILE 56 23.20 +/- 0.83 0.008% * 17.3432% (0.36 0.02 0.02) = 0.007% Distance limit 3.83 A violated in 20 structures by 0.93 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 = 112.0: HN ILE 56 - QD1 ILE 56 3.45 +/- 0.15 99.289% * 95.2419% (0.24 4.58 112.03) = 99.994% kept QE PHE 60 - QD1 ILE 56 9.02 +/- 0.21 0.321% * 0.9441% (0.54 0.02 2.15) = 0.003% HN LEU 63 - QD1 ILE 56 8.81 +/- 0.27 0.377% * 0.5688% (0.32 0.02 0.02) = 0.002% HZ2 TRP 87 - QD1 ILE 56 16.40 +/- 0.43 0.009% * 1.6676% (0.95 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 ILE 56 19.40 +/- 0.44 0.003% * 1.5775% (0.89 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 2696 (8.51, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 1.74, residual support = 7.38: HN LYS+ 112 - QD1 ILE 56 3.72 +/- 0.10 99.839% * 97.4191% (0.50 1.74 7.38) = 99.999% kept HN ASP- 78 - QD1 ILE 56 13.52 +/- 0.42 0.044% * 1.3791% (0.61 0.02 0.02) = 0.001% HN VAL 75 - QD1 ILE 56 11.49 +/- 0.32 0.117% * 0.4746% (0.21 0.02 0.02) = 0.001% HN MET 11 - QD1 ILE 56 30.90 +/- 1.66 0.000% * 0.7272% (0.32 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.04 A, kept. Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.0, residual support = 18.6: T HB3 PHE 59 - QG1 ILE 56 3.35 +/- 0.36 92.361% * 99.0044% (0.38 3.00 18.65) = 99.917% kept HB2 PHE 95 - QG1 ILE 56 5.33 +/- 0.45 7.639% * 0.9956% (0.57 0.02 1.12) = 0.083% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.396, support = 2.79, residual support = 17.9: T HB2 PHE 59 - QG1 ILE 56 3.05 +/- 0.40 89.511% * 25.4691% (0.34 2.49 18.65) = 79.362% kept QB PHE 55 - QG1 ILE 56 4.67 +/- 0.22 8.153% * 72.5759% (0.61 3.99 14.97) = 20.598% kept HD3 PRO 93 - QG1 ILE 56 6.53 +/- 0.33 1.241% * 0.4360% (0.73 0.02 0.02) = 0.019% HB3 CYS 53 - QG1 ILE 56 6.78 +/- 0.32 1.000% * 0.5385% (0.90 0.02 0.02) = 0.019% HD2 ARG+ 54 - QG1 ILE 56 10.12 +/- 0.50 0.087% * 0.5680% (0.95 0.02 0.02) = 0.002% HD3 PRO 68 - QG1 ILE 56 15.07 +/- 0.56 0.008% * 0.4125% (0.69 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2699 (6.90, 1.72, 31.79 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG1 ILE 56 10.80 +/- 0.21 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.94 A violated in 20 structures by 6.86 A, eliminated. Peak unassigned. Peak 2700 (7.21, 1.72, 31.79 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 1.97, residual support = 18.6: QD PHE 59 - QG1 ILE 56 2.96 +/- 0.53 99.936% * 96.4508% (0.34 1.97 18.65) = 99.999% kept HN HIS 122 - QG1 ILE 56 11.04 +/- 0.38 0.052% * 1.1777% (0.41 0.02 0.02) = 0.001% HH2 TRP 87 - QG1 ILE 56 15.32 +/- 0.47 0.008% * 1.3944% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 ILE 56 17.32 +/- 0.54 0.004% * 0.9772% (0.34 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.05, residual support = 112.0: O HN ILE 56 - HA ILE 56 2.93 +/- 0.01 99.626% * 95.6648% (0.25 5.05 112.03) = 99.997% kept QE PHE 60 - HA ILE 56 8.62 +/- 0.17 0.154% * 0.8602% (0.57 0.02 2.15) = 0.001% HN LEU 63 - HA ILE 56 8.13 +/- 0.17 0.219% * 0.5183% (0.34 0.02 0.02) = 0.001% HZ2 TRP 87 - HA ILE 56 20.10 +/- 0.55 0.001% * 1.5194% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HA ILE 56 23.22 +/- 0.62 0.000% * 1.4373% (0.95 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2702 (3.81, 1.64, 16.31 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 4.94, residual support = 24.0: T HD2 PRO 58 - QB ALA 57 2.24 +/- 0.12 87.482% * 98.9034% (0.95 4.94 24.03) = 99.979% kept HB2 CYS 53 - QB ALA 57 3.20 +/- 0.35 12.517% * 0.1444% (0.34 0.02 0.02) = 0.021% T HA VAL 83 - QB ALA 57 19.13 +/- 0.53 0.000% * 0.4149% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 22.99 +/- 0.28 0.000% * 0.4196% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - QB ALA 57 22.83 +/- 0.33 0.000% * 0.1177% (0.28 0.02 0.02) = 0.000% Distance limit 2.90 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 2.09 +/- 0.01 99.990% * 93.7095% (0.18 4.58 23.20) = 100.000% kept HE21 GLN 116 - QB ALA 57 11.08 +/- 1.50 0.006% * 0.5204% (0.22 0.02 0.02) = 0.000% HE21 GLN 17 - QB ALA 57 13.49 +/- 1.47 0.002% * 1.6972% (0.73 0.02 0.02) = 0.000% HN ALA 120 - QB ALA 57 13.49 +/- 0.17 0.001% * 1.3233% (0.57 0.02 0.02) = 0.000% HN ALA 124 - QB ALA 57 17.88 +/- 0.36 0.000% * 1.9523% (0.84 0.02 0.02) = 0.000% HN LEU 123 - QB ALA 57 15.63 +/- 0.16 0.001% * 0.7973% (0.34 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 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 2.88 +/- 0.01 99.969% * 98.1353% (0.57 4.21 23.20) = 100.000% kept HE21 GLN 116 - HA ALA 57 12.60 +/- 1.68 0.019% * 0.5325% (0.65 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 57 14.71 +/- 0.17 0.006% * 0.7944% (0.97 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 57 15.51 +/- 1.57 0.005% * 0.2289% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 57 19.99 +/- 0.41 0.001% * 0.3089% (0.38 0.02 0.02) = 0.000% Distance limit 3.36 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 2.14 +/- 0.00 99.869% * 92.7211% (0.53 2.81 23.20) = 99.999% kept HD2 LYS+ 74 - HA ALA 57 7.97 +/- 0.77 0.044% * 1.0481% (0.84 0.02 0.02) = 0.000% HG3 PRO 93 - HA ALA 57 7.17 +/- 0.46 0.076% * 0.2198% (0.18 0.02 0.02) = 0.000% QD LYS+ 65 - HA ALA 57 10.23 +/- 0.57 0.009% * 1.1253% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 15.91 +/- 0.31 0.001% * 1.1583% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 16.07 +/- 0.15 0.001% * 0.6108% (0.49 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 19.03 +/- 0.61 0.000% * 1.0481% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - HA ALA 57 18.43 +/- 0.62 0.000% * 0.3129% (0.25 0.02 0.02) = 0.000% HB2 LEU 123 - HA ALA 57 17.91 +/- 0.41 0.000% * 0.1936% (0.15 0.02 0.02) = 0.000% QD LYS+ 33 - HA ALA 57 20.77 +/- 0.98 0.000% * 0.3129% (0.25 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 25.52 +/- 0.42 0.000% * 0.8619% (0.69 0.02 0.02) = 0.000% QD LYS+ 102 - HA ALA 57 23.07 +/- 1.03 0.000% * 0.3873% (0.31 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.166, support = 0.0188, residual support = 0.0188: HN CYS 53 - HB2 PRO 58 11.13 +/- 0.14 97.299% * 5.7685% (0.15 0.02 0.02) = 90.888% kept HN SER 85 - HB2 PRO 58 25.63 +/- 0.38 0.654% * 29.9364% (0.80 0.02 0.02) = 3.170% kept HN GLN 32 - HB2 PRO 58 27.81 +/- 0.69 0.405% * 37.3861% (1.00 0.02 0.02) = 2.452% HN LEU 80 - HB2 PRO 58 24.25 +/- 1.19 0.964% * 11.5391% (0.31 0.02 0.02) = 1.801% HN ALA 34 - HB2 PRO 58 25.51 +/- 0.49 0.678% * 15.3699% (0.41 0.02 0.02) = 1.688% Distance limit 3.99 A violated in 20 structures by 7.12 A, eliminated. Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.27, residual support = 37.7: O HN PHE 59 - HB3 PRO 58 3.03 +/- 0.07 99.132% * 98.9623% (0.61 6.27 37.72) = 99.998% kept QE PHE 59 - HB3 PRO 58 8.00 +/- 0.21 0.293% * 0.4311% (0.83 0.02 37.72) = 0.001% QD PHE 60 - HB3 PRO 58 7.53 +/- 0.41 0.458% * 0.1209% (0.23 0.02 0.02) = 0.001% HN LYS+ 66 - HB3 PRO 58 9.66 +/- 0.22 0.097% * 0.3324% (0.64 0.02 0.02) = 0.000% HN HIS 122 - HB3 PRO 58 12.64 +/- 0.31 0.019% * 0.0861% (0.17 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PRO 58 22.74 +/- 0.47 0.001% * 0.0671% (0.13 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.39, residual support = 135.7: O HD2 PRO 58 - HG3 PRO 58 2.36 +/- 0.18 99.954% * 98.9948% (0.95 5.39 135.67) = 100.000% kept HB2 CYS 53 - HG3 PRO 58 8.72 +/- 0.29 0.046% * 0.1324% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 58 26.18 +/- 0.59 0.000% * 0.3803% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 28.28 +/- 0.57 0.000% * 0.3846% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 58 28.25 +/- 0.51 0.000% * 0.1079% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2709 (4.42, 1.98, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.5, residual support = 135.7: O HA PRO 58 - HG3 PRO 58 3.89 +/- 0.03 99.858% * 96.9581% (0.76 4.50 135.67) = 99.999% kept HA THR 46 - HG3 PRO 58 12.33 +/- 0.37 0.101% * 0.5442% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HG3 PRO 58 16.05 +/- 0.65 0.021% * 0.5205% (0.92 0.02 0.02) = 0.000% HA VAL 42 - HG3 PRO 58 17.30 +/- 0.57 0.013% * 0.2116% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 21.84 +/- 0.66 0.003% * 0.4515% (0.80 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 22.32 +/- 0.54 0.003% * 0.3420% (0.61 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 27.94 +/- 1.06 0.001% * 0.4515% (0.80 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 30.08 +/- 0.59 0.000% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.17 A, kept. Peak 2710 (7.42, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.536, support = 5.25, residual support = 24.0: HN ALA 57 - HD2 PRO 58 1.73 +/- 0.10 99.996% * 98.4997% (0.54 5.25 24.03) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 10.45 +/- 1.81 0.004% * 0.4284% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 13.84 +/- 0.23 0.000% * 0.6392% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 58 18.11 +/- 1.57 0.000% * 0.1841% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 58 19.61 +/- 0.43 0.000% * 0.2486% (0.36 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2711 (4.42, 3.72, 50.93 ppm): 16 chemical-shift based assignments, quality = 0.723, support = 6.52, residual support = 135.7: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 98.145% * 97.7769% (0.72 6.52 135.67) = 99.998% kept HA THR 46 - HD3 PRO 58 9.78 +/- 0.33 0.453% * 0.3786% (0.91 0.02 0.02) = 0.002% HA GLN 17 - HD3 PRO 58 15.01 +/- 0.54 0.035% * 0.3621% (0.87 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 68 9.94 +/- 0.70 0.457% * 0.0160% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HD3 PRO 58 15.01 +/- 0.43 0.034% * 0.1472% (0.36 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 68 10.59 +/- 1.34 0.422% * 0.0105% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 68 11.72 +/- 0.79 0.166% * 0.0139% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 20.63 +/- 0.50 0.005% * 0.3141% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 20.44 +/- 0.45 0.005% * 0.2379% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HD2 PRO 68 11.96 +/- 1.26 0.175% * 0.0065% (0.02 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 68 15.04 +/- 0.99 0.037% * 0.0160% (0.04 0.02 0.02) = 0.000% HA PRO 58 - HD2 PRO 68 14.91 +/- 0.49 0.036% * 0.0133% (0.03 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 26.96 +/- 1.02 0.001% * 0.3141% (0.76 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 68 17.02 +/- 1.81 0.022% * 0.0139% (0.03 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 28.34 +/- 0.52 0.001% * 0.3621% (0.87 0.02 0.02) = 0.000% HA THR 46 - HD2 PRO 68 20.63 +/- 0.76 0.005% * 0.0168% (0.04 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.20 A, kept. Peak 2712 (7.42, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.536, support = 3.88, residual support = 24.0: HN ALA 57 - HD3 PRO 58 1.97 +/- 0.06 99.973% * 97.8685% (0.54 3.88 24.03) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 9.26 +/- 1.76 0.016% * 0.5768% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 12.33 +/- 0.21 0.002% * 0.8604% (0.91 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 68 10.23 +/- 0.96 0.006% * 0.0148% (0.02 0.02 0.02) = 0.000% HN ALA 124 - HD3 PRO 58 18.41 +/- 0.41 0.000% * 0.3346% (0.36 0.02 0.02) = 0.000% HE21 GLN 17 - HD3 PRO 58 18.27 +/- 1.42 0.000% * 0.2479% (0.26 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 68 14.08 +/- 0.92 0.001% * 0.0381% (0.04 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 68 14.08 +/- 1.22 0.001% * 0.0110% (0.01 0.02 0.02) = 0.000% HE21 GLN 116 - HD2 PRO 68 17.42 +/- 0.82 0.000% * 0.0255% (0.03 0.02 0.02) = 0.000% HN ALA 57 - HD2 PRO 68 18.49 +/- 0.55 0.000% * 0.0223% (0.02 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2713 (1.64, 3.72, 50.93 ppm): 18 chemical-shift based assignments, quality = 0.873, support = 3.3, residual support = 24.0: QB ALA 57 - HD3 PRO 58 3.37 +/- 0.09 99.244% * 96.7335% (0.87 3.30 24.03) = 99.999% kept HD2 LYS+ 74 - HD3 PRO 58 11.44 +/- 0.80 0.072% * 0.6298% (0.94 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 PRO 58 11.10 +/- 0.56 0.083% * 0.3093% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 58 14.08 +/- 0.30 0.019% * 0.5698% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 14.43 +/- 0.37 0.017% * 0.3343% (0.50 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 68 8.87 +/- 1.00 0.387% * 0.0137% (0.02 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 16.43 +/- 0.56 0.008% * 0.4110% (0.61 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 68 11.73 +/- 1.00 0.068% * 0.0182% (0.03 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 68 13.34 +/- 1.52 0.033% * 0.0182% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 68 13.26 +/- 1.17 0.033% * 0.0148% (0.02 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 22.88 +/- 1.04 0.001% * 0.4110% (0.61 0.02 0.02) = 0.000% HB VAL 83 - HD3 PRO 58 21.66 +/- 0.56 0.001% * 0.2612% (0.39 0.02 0.02) = 0.000% QB ALA 57 - HD2 PRO 68 15.43 +/- 0.44 0.011% * 0.0260% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 PRO 68 16.46 +/- 0.78 0.008% * 0.0279% (0.04 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 PRO 68 15.11 +/- 1.10 0.014% * 0.0078% (0.01 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 PRO 58 26.47 +/- 0.47 0.000% * 0.1767% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 68 25.63 +/- 0.84 0.001% * 0.0252% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD2 PRO 68 24.33 +/- 1.13 0.001% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 2 structures by 0.18 A, kept. Peak 2714 (1.64, 3.81, 50.93 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 4.94, residual support = 24.0: T QB ALA 57 - HD2 PRO 58 2.24 +/- 0.12 99.984% * 97.9029% (0.87 4.94 24.03) = 100.000% kept T HD2 LYS+ 74 - HD2 PRO 58 11.73 +/- 0.74 0.006% * 0.4256% (0.94 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 PRO 58 11.01 +/- 0.61 0.008% * 0.2090% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 15.30 +/- 0.41 0.001% * 0.3851% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 16.10 +/- 0.35 0.001% * 0.2259% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 17.68 +/- 0.53 0.000% * 0.2778% (0.61 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 23.57 +/- 1.05 0.000% * 0.2778% (0.61 0.02 0.02) = 0.000% T HB VAL 83 - HD2 PRO 58 22.45 +/- 0.59 0.000% * 0.1765% (0.39 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 PRO 58 27.63 +/- 0.43 0.000% * 0.1194% (0.26 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2715 (3.81, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 7.73, residual support = 135.7: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 99.971% * 99.2544% (0.89 7.73 135.67) = 100.000% kept HB2 CYS 53 - HD3 PRO 58 6.86 +/- 0.29 0.029% * 0.0926% (0.32 0.02 0.02) = 0.000% HA VAL 83 - HD3 PRO 58 23.43 +/- 0.54 0.000% * 0.2660% (0.93 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 26.22 +/- 0.38 0.000% * 0.2690% (0.94 0.02 0.02) = 0.000% HA GLU- 100 - HD2 PRO 68 16.60 +/- 1.34 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% HA LYS+ 38 - HD2 PRO 68 14.75 +/- 1.20 0.000% * 0.0033% (0.01 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 PRO 68 18.14 +/- 0.51 0.000% * 0.0114% (0.04 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 58 26.34 +/- 0.44 0.000% * 0.0755% (0.26 0.02 0.02) = 0.000% HB2 CYS 53 - HD2 PRO 68 21.05 +/- 0.73 0.000% * 0.0041% (0.01 0.02 0.02) = 0.000% HA VAL 83 - HD2 PRO 68 25.81 +/- 1.17 0.000% * 0.0118% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2716 (3.72, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 7.73, residual support = 135.7: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.992% * 99.5819% (0.95 7.73 135.67) = 100.000% kept HA ALA 61 - HD2 PRO 58 8.43 +/- 0.17 0.008% * 0.1155% (0.42 0.02 0.75) = 0.000% HA VAL 75 - HD2 PRO 58 16.67 +/- 0.49 0.000% * 0.2310% (0.85 0.02 0.02) = 0.000% T HD2 PRO 68 - HD2 PRO 58 18.14 +/- 0.51 0.000% * 0.0716% (0.26 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2717 (7.24, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.62, residual support = 37.7: HN PHE 59 - HD2 PRO 58 3.73 +/- 0.02 99.487% * 99.0650% (0.69 6.62 37.72) = 99.999% kept QE PHE 59 - HD2 PRO 58 9.05 +/- 0.18 0.490% * 0.1407% (0.32 0.02 37.72) = 0.001% HN HIS 122 - HD2 PRO 58 15.33 +/- 0.26 0.021% * 0.4042% (0.93 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 22.29 +/- 0.57 0.002% * 0.3901% (0.89 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2718 (1.74, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 3.0, residual support = 18.6: T QG1 ILE 56 - HB3 PHE 59 3.35 +/- 0.36 99.987% * 97.9799% (0.53 3.00 18.65) = 100.000% kept HB ILE 89 - HB3 PHE 59 16.56 +/- 0.55 0.008% * 1.2170% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PHE 59 17.63 +/- 0.39 0.006% * 0.8032% (0.65 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.01 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.48, support = 0.683, residual support = 6.02: HB3 ASP- 62 - HB3 PHE 59 5.06 +/- 0.62 31.722% * 81.5278% (0.45 0.75 6.63) = 90.800% kept QE LYS+ 112 - HB3 PHE 59 4.52 +/- 1.33 66.709% * 3.8830% (0.80 0.02 0.02) = 9.094% kept HB VAL 107 - HB3 PHE 59 7.95 +/- 0.27 1.487% * 1.8200% (0.38 0.02 0.02) = 0.095% HB3 PHE 45 - HB3 PHE 59 13.08 +/- 0.53 0.078% * 3.8830% (0.80 0.02 0.02) = 0.011% HB3 ASP- 86 - HB3 PHE 59 23.49 +/- 0.79 0.002% * 4.2064% (0.87 0.02 0.02) = 0.000% HG2 GLU- 29 - HB3 PHE 59 27.93 +/- 1.04 0.001% * 4.6799% (0.97 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 2 structures by 0.07 A, kept. Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.49, residual support = 18.6: T QG1 ILE 56 - HB2 PHE 59 3.05 +/- 0.40 99.964% * 92.5037% (0.18 2.49 18.65) = 99.999% kept HB VAL 43 - HB2 PHE 59 12.73 +/- 0.80 0.022% * 1.4490% (0.34 0.02 0.02) = 0.000% HB ILE 89 - HB2 PHE 59 15.78 +/- 0.83 0.006% * 2.7479% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB2 PHE 59 17.22 +/- 0.63 0.004% * 1.0592% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 PHE 59 18.40 +/- 0.69 0.003% * 1.0592% (0.25 0.02 0.02) = 0.000% QD LYS+ 81 - HB2 PHE 59 20.10 +/- 1.18 0.001% * 1.1810% (0.28 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2721 (7.23, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 4.98, residual support = 55.0: O HN PHE 59 - HB3 PHE 59 2.28 +/- 0.16 99.983% * 97.7226% (0.31 4.98 55.04) = 100.000% kept HN HIS 122 - HB3 PHE 59 10.01 +/- 0.54 0.016% * 1.1033% (0.87 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PHE 59 18.80 +/- 0.54 0.000% * 1.1741% (0.92 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2723 (7.25, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.37, residual support = 55.0: O HN PHE 59 - HB2 PHE 59 2.43 +/- 0.17 97.263% * 98.9849% (1.00 4.37 55.04) = 99.990% kept QE PHE 59 - HB2 PHE 59 4.48 +/- 0.03 2.686% * 0.3625% (0.80 0.02 55.04) = 0.010% HN HIS 122 - HB2 PHE 59 10.21 +/- 0.46 0.021% * 0.2746% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 PHE 59 9.58 +/- 0.22 0.028% * 0.1397% (0.31 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 18.08 +/- 0.81 0.001% * 0.2382% (0.53 0.02 0.02) = 0.000% Distance limit 3.04 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 = 6.63: HB2 ASP- 62 - HA PHE 59 3.08 +/- 0.33 99.940% * 99.1175% (0.99 1.50 6.63) = 100.000% kept HB2 PRO 52 - HA PHE 59 12.60 +/- 0.57 0.025% * 0.6490% (0.49 0.02 0.02) = 0.000% T QB ASP- 113 - HA PHE 59 11.91 +/- 0.35 0.034% * 0.2335% (0.18 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.96, residual support = 6.63: HB3 ASP- 62 - HA PHE 59 2.50 +/- 0.60 99.881% * 93.1322% (0.18 2.96 6.63) = 99.998% kept HG3 GLN 116 - HA PHE 59 9.04 +/- 0.48 0.113% * 1.2269% (0.34 0.02 0.02) = 0.001% HG3 MET 96 - HA PHE 59 15.18 +/- 0.28 0.005% * 1.8923% (0.53 0.02 0.02) = 0.000% T HB3 TRP 87 - HA PHE 59 19.12 +/- 0.42 0.001% * 1.0000% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HA PHE 59 26.82 +/- 1.58 0.000% * 2.7487% (0.76 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 55.0: O HN PHE 59 - HA PHE 59 2.76 +/- 0.01 95.167% * 99.0873% (1.00 4.87 55.04) = 99.984% kept QE PHE 59 - HA PHE 59 4.66 +/- 0.29 4.479% * 0.3260% (0.80 0.02 55.04) = 0.015% HN LYS+ 66 - HA PHE 59 7.32 +/- 0.22 0.281% * 0.1256% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HA PHE 59 9.17 +/- 0.23 0.072% * 0.2469% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 19.25 +/- 0.45 0.001% * 0.2142% (0.53 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2727 (8.20, 3.16, 39.73 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 4.0, residual support = 15.3: HN PHE 60 - HB3 PHE 59 3.44 +/- 0.54 95.038% * 98.7540% (0.61 4.00 15.26) = 99.991% kept HN GLN 116 - HB3 PHE 59 6.37 +/- 0.50 3.860% * 0.1426% (0.18 0.02 0.02) = 0.006% HN THR 118 - HB3 PHE 59 7.78 +/- 0.48 1.100% * 0.3055% (0.38 0.02 6.17) = 0.004% HN GLU- 15 - HB3 PHE 59 21.56 +/- 0.78 0.002% * 0.7979% (0.98 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.93, residual support = 70.0: QD PHE 60 - HA PHE 60 2.74 +/- 0.30 86.777% * 99.1018% (1.00 3.93 70.02) = 99.980% kept QE PHE 59 - HA PHE 60 4.56 +/- 0.91 12.954% * 0.1261% (0.25 0.02 15.26) = 0.019% HN LYS+ 66 - HA PHE 60 7.32 +/- 0.20 0.269% * 0.3672% (0.73 0.02 0.02) = 0.001% HN LYS+ 81 - HA PHE 60 19.62 +/- 0.52 0.001% * 0.4049% (0.80 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.01 A, kept. Peak 2730 (8.20, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.63, residual support = 70.0: O HN PHE 60 - HA PHE 60 2.76 +/- 0.02 99.932% * 98.9228% (0.61 4.64 70.02) = 100.000% kept HN THR 118 - HA PHE 60 10.46 +/- 0.31 0.035% * 0.2641% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HA PHE 60 10.66 +/- 0.37 0.031% * 0.1232% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HA PHE 60 16.97 +/- 0.79 0.002% * 0.6898% (0.98 0.02 0.02) = 0.000% Distance limit 3.64 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 = 4.87, residual support = 40.8: O HN ALA 61 - HA PHE 60 3.63 +/- 0.01 99.932% * 98.3076% (0.84 4.87 40.84) = 100.000% kept HN ALA 91 - HA PHE 60 15.73 +/- 0.70 0.016% * 0.4332% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - HA PHE 60 14.58 +/- 0.30 0.024% * 0.2541% (0.53 0.02 0.02) = 0.000% HN TRP 27 - HA PHE 60 18.21 +/- 0.35 0.006% * 0.4788% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 16.27 +/- 0.56 0.013% * 0.2166% (0.45 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 17.98 +/- 0.42 0.007% * 0.2351% (0.49 0.02 0.02) = 0.000% HN GLU- 36 - HA PHE 60 21.56 +/- 0.47 0.002% * 0.0745% (0.15 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.154, support = 0.749, residual support = 0.748: HA ALA 57 - HB2 PHE 60 2.83 +/- 0.19 99.284% * 42.7977% (0.15 0.75 0.75) = 99.877% kept HA ASP- 44 - HB2 PHE 60 6.60 +/- 0.33 0.690% * 7.3803% (1.00 0.02 3.17) = 0.120% HB THR 77 - HB2 PHE 60 14.20 +/- 0.50 0.007% * 7.2502% (0.98 0.02 0.02) = 0.001% HA1 GLY 51 - HB2 PHE 60 12.85 +/- 0.22 0.012% * 2.7761% (0.38 0.02 0.02) = 0.001% HA ILE 103 - HB2 PHE 60 17.13 +/- 0.34 0.002% * 6.8280% (0.92 0.02 0.02) = 0.000% HA SER 85 - HB2 PHE 60 19.49 +/- 0.39 0.001% * 7.2502% (0.98 0.02 0.02) = 0.000% HA GLU- 79 - HB2 PHE 60 18.17 +/- 0.54 0.002% * 4.1877% (0.57 0.02 0.02) = 0.000% HA THR 39 - HB2 PHE 60 19.32 +/- 0.56 0.001% * 3.6004% (0.49 0.02 0.02) = 0.000% HA GLU- 14 - HB2 PHE 60 19.46 +/- 0.98 0.001% * 3.0409% (0.41 0.02 0.02) = 0.000% HA ASP- 86 - HB2 PHE 60 21.49 +/- 0.35 0.001% * 3.6004% (0.49 0.02 0.02) = 0.000% HA ALA 12 - HB2 PHE 60 25.73 +/- 1.55 0.000% * 3.8916% (0.53 0.02 0.02) = 0.000% HA MET 11 - HB2 PHE 60 28.79 +/- 1.81 0.000% * 7.3967% (1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2733 (7.30, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.76, residual support = 70.0: O QD PHE 60 - HB2 PHE 60 2.34 +/- 0.09 99.941% * 98.8202% (0.76 3.76 70.02) = 100.000% kept HN LYS+ 66 - HB2 PHE 60 9.21 +/- 0.20 0.029% * 0.1911% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HB2 PHE 60 9.17 +/- 0.50 0.029% * 0.1360% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 PHE 60 15.13 +/- 0.47 0.001% * 0.1714% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PHE 60 19.06 +/- 0.51 0.000% * 0.6813% (0.99 0.02 0.02) = 0.000% Distance limit 3.27 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 = 4.84, residual support = 40.8: HN ALA 61 - HB2 PHE 60 2.58 +/- 0.17 99.992% * 95.6891% (0.38 4.84 40.84) = 100.000% kept HN ALA 91 - HB2 PHE 60 15.09 +/- 0.56 0.003% * 0.4725% (0.45 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 PHE 60 17.00 +/- 0.55 0.001% * 0.9451% (0.90 0.02 0.02) = 0.000% HN TRP 27 - HB2 PHE 60 18.77 +/- 0.45 0.001% * 0.8439% (0.80 0.02 0.02) = 0.000% HN THR 39 - HB2 PHE 60 20.50 +/- 0.46 0.000% * 0.9728% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 PHE 60 15.91 +/- 0.35 0.002% * 0.1626% (0.15 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 PHE 60 21.00 +/- 0.66 0.000% * 0.3595% (0.34 0.02 0.02) = 0.000% HN GLU- 36 - HB2 PHE 60 23.74 +/- 0.53 0.000% * 0.5545% (0.53 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2735 (8.20, 3.40, 40.02 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.5, residual support = 70.0: O HN PHE 60 - HB2 PHE 60 2.02 +/- 0.14 99.994% * 98.8906% (0.61 4.50 70.02) = 100.000% kept HN THR 118 - HB2 PHE 60 12.07 +/- 0.30 0.002% * 0.2720% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HB2 PHE 60 11.32 +/- 0.40 0.003% * 0.1269% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HB2 PHE 60 17.72 +/- 0.69 0.000% * 0.7104% (0.98 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2736 (0.58, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.988, support = 3.02, residual support = 11.0: T QD1 LEU 63 - HA PHE 60 2.33 +/- 0.39 92.360% * 71.9176% (1.00 3.05 10.96) = 97.148% kept QD2 LEU 63 - HA PHE 60 4.48 +/- 0.63 7.357% * 26.4901% (0.57 1.98 10.96) = 2.850% kept QD2 LEU 115 - HA PHE 60 6.46 +/- 0.46 0.267% * 0.3938% (0.84 0.02 0.02) = 0.002% T QD1 LEU 73 - HA PHE 60 11.14 +/- 0.49 0.009% * 0.4715% (1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA PHE 60 12.90 +/- 0.59 0.004% * 0.2669% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HA PHE 60 14.90 +/- 0.53 0.002% * 0.3775% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HA PHE 60 15.99 +/- 0.62 0.001% * 0.0826% (0.18 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.921, support = 1.5, residual support = 10.9: T HB2 LEU 63 - HA PHE 60 2.62 +/- 0.36 83.939% * 89.3097% (0.92 1.50 10.96) = 99.731% kept HB3 ASP- 44 - HA PHE 60 3.72 +/- 0.41 15.871% * 1.2644% (0.98 0.02 3.17) = 0.267% HB3 PRO 93 - HA PHE 60 8.00 +/- 0.40 0.135% * 1.1190% (0.87 0.02 0.02) = 0.002% HG LEU 98 - HA PHE 60 13.40 +/- 1.09 0.006% * 1.2449% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HA PHE 60 13.46 +/- 0.38 0.006% * 1.1569% (0.90 0.02 0.02) = 0.000% QB ALA 124 - HA PHE 60 14.73 +/- 0.48 0.003% * 1.2871% (1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 60 11.30 +/- 0.34 0.016% * 0.1990% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA PHE 60 14.41 +/- 0.43 0.004% * 0.7824% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 60 13.19 +/- 1.01 0.007% * 0.3981% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 16.26 +/- 0.83 0.002% * 1.0775% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA PHE 60 13.10 +/- 0.34 0.007% * 0.2872% (0.22 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 18.25 +/- 0.88 0.001% * 0.8861% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA PHE 60 16.55 +/- 0.42 0.002% * 0.4400% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 60 21.09 +/- 0.67 0.000% * 0.2259% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA PHE 60 22.21 +/- 0.44 0.000% * 0.3217% (0.25 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.327, support = 0.0192, residual support = 0.0192: T QG2 VAL 18 - HA ALA 61 4.08 +/- 0.63 97.490% * 7.8238% (0.34 0.02 0.02) = 95.857% kept QD2 LEU 73 - HA ALA 61 9.52 +/- 0.57 0.713% * 19.8957% (0.87 0.02 0.02) = 1.782% QD1 ILE 56 - HA ALA 61 10.10 +/- 0.21 0.557% * 13.9117% (0.61 0.02 0.02) = 0.973% QG1 VAL 43 - HA ALA 61 10.92 +/- 0.55 0.368% * 12.9856% (0.57 0.02 0.02) = 0.601% QG2 THR 46 - HA ALA 61 9.73 +/- 0.54 0.771% * 5.7193% (0.25 0.02 0.02) = 0.554% T QG1 VAL 41 - HA ALA 61 13.82 +/- 0.28 0.084% * 17.5287% (0.76 0.02 0.02) = 0.185% HG LEU 31 - HA ALA 61 17.89 +/- 1.17 0.017% * 22.1353% (0.97 0.02 0.02) = 0.047% Distance limit 2.98 A violated in 18 structures by 1.13 A, eliminated. Peak unassigned. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.61, residual support = 7.49: T QB ALA 64 - HA ALA 61 3.07 +/- 0.27 99.790% * 97.9313% (0.34 2.61 7.49) = 99.997% kept QD1 LEU 115 - HA ALA 61 9.05 +/- 0.47 0.177% * 1.2440% (0.57 0.02 0.02) = 0.002% T QG1 VAL 75 - HA ALA 61 12.25 +/- 0.84 0.033% * 0.8247% (0.38 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 7.49: HN ALA 64 - HA ALA 61 3.53 +/- 0.14 100.000% *100.0000% (0.84 0.75 7.49) = 100.000% kept Distance limit 4.06 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 = 2.78, residual support = 18.0: O HN ALA 61 - HA ALA 61 2.81 +/- 0.03 99.993% * 92.7226% (0.38 2.78 18.02) = 100.000% kept HN THR 39 - HA ALA 61 18.85 +/- 0.56 0.001% * 1.6423% (0.92 0.02 0.02) = 0.000% HD1 TRP 87 - HA ALA 61 19.21 +/- 0.65 0.001% * 1.5955% (0.90 0.02 0.02) = 0.000% HN TRP 27 - HA ALA 61 18.92 +/- 0.54 0.001% * 1.4246% (0.80 0.02 0.02) = 0.000% HN ALA 91 - HA ALA 61 19.15 +/- 0.58 0.001% * 0.7976% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA ALA 61 22.38 +/- 0.60 0.000% * 0.9360% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HA ALA 61 18.33 +/- 0.37 0.001% * 0.2745% (0.15 0.02 0.02) = 0.000% HN LYS+ 102 - HA ALA 61 21.51 +/- 0.71 0.001% * 0.6069% (0.34 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2743 (7.27, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.86, residual support = 70.0: O QD PHE 60 - HB3 PHE 60 2.64 +/- 0.14 95.798% * 98.3866% (0.73 3.86 70.02) = 99.983% kept QE PHE 59 - HB3 PHE 60 5.64 +/- 1.28 2.894% * 0.4542% (0.65 0.02 15.26) = 0.014% HN PHE 59 - HB3 PHE 60 5.51 +/- 0.25 1.259% * 0.1952% (0.28 0.02 15.26) = 0.003% HN LYS+ 66 - HB3 PHE 60 9.43 +/- 0.21 0.047% * 0.7005% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PHE 60 17.95 +/- 0.52 0.001% * 0.2635% (0.38 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.21, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 4.63, residual support = 70.0: O HN PHE 60 - HB3 PHE 60 2.76 +/- 0.19 99.998% * 98.2113% (0.20 4.63 70.02) = 100.000% kept HN GLU- 15 - HB3 PHE 60 17.67 +/- 0.79 0.002% * 1.7887% (0.84 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 0.02, residual support = 0.02: HD1 TRP 87 - HB3 PHE 60 15.42 +/- 0.57 48.175% * 23.9067% (0.95 0.02 0.02) = 57.586% kept HN THR 39 - HB3 PHE 60 19.31 +/- 0.48 12.449% * 23.3294% (0.92 0.02 0.02) = 14.522% kept HN LYS+ 102 - HB3 PHE 60 19.45 +/- 0.71 12.150% * 20.2366% (0.80 0.02 0.02) = 12.294% kept HN TRP 27 - HB3 PHE 60 17.54 +/- 0.39 22.173% * 8.6206% (0.34 0.02 0.02) = 9.558% kept HN GLU- 36 - HB3 PHE 60 22.44 +/- 0.52 5.053% * 23.9067% (0.95 0.02 0.02) = 6.040% kept Distance limit 3.65 A violated in 20 structures by 9.98 A, eliminated. Peak unassigned. Peak 2746 (4.12, 1.35, 18.25 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 2.0, residual support = 4.93: HA LYS+ 81 - QB ALA 84 2.22 +/- 0.15 99.984% * 85.9051% (0.33 2.00 4.93) = 100.000% kept T HA ASN 28 - QB ALA 84 10.79 +/- 0.48 0.009% * 2.3248% (0.89 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 84 15.02 +/- 0.32 0.001% * 2.2586% (0.87 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 84 15.77 +/- 0.38 0.001% * 2.1845% (0.84 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 84 15.70 +/- 1.65 0.001% * 1.4258% (0.55 0.02 0.02) = 0.000% HA THR 26 - QB ALA 84 12.63 +/- 0.40 0.003% * 0.3886% (0.15 0.02 0.02) = 0.000% T HA ALA 34 - QB ALA 84 17.15 +/- 0.47 0.001% * 1.9246% (0.74 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 84 16.77 +/- 0.40 0.001% * 1.0354% (0.40 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 84 20.49 +/- 0.56 0.000% * 0.6280% (0.24 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 84 24.84 +/- 0.62 0.000% * 1.9246% (0.74 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2747 (4.31, 1.35, 18.25 ppm): 9 chemical-shift based assignments, quality = 0.236, support = 0.0199, residual support = 10.5: HA SER 85 - QB ALA 84 3.69 +/- 0.03 68.753% * 3.3557% (0.15 0.02 17.34) = 60.460% kept HB THR 77 - QB ALA 84 4.50 +/- 0.60 25.408% * 3.3557% (0.15 0.02 0.02) = 22.344% kept HA ASP- 86 - QB ALA 84 6.46 +/- 0.02 2.404% * 18.8652% (0.84 0.02 0.02) = 11.885% kept HA TRP 87 - QB ALA 84 6.22 +/- 0.13 3.037% * 6.0469% (0.27 0.02 0.02) = 4.813% kept T HA ASP- 44 - QB ALA 84 8.79 +/- 0.26 0.386% * 4.3040% (0.19 0.02 0.02) = 0.435% HA LEU 104 - QB ALA 84 16.47 +/- 0.38 0.009% * 20.9887% (0.93 0.02 0.02) = 0.049% HA GLU- 14 - QB ALA 84 21.56 +/- 1.16 0.002% * 20.0763% (0.89 0.02 0.02) = 0.010% HA ALA 12 - QB ALA 84 26.09 +/- 2.02 0.001% * 18.1658% (0.81 0.02 0.02) = 0.003% HA MET 11 - QB ALA 84 28.17 +/- 2.13 0.000% * 4.8419% (0.21 0.02 0.02) = 0.001% Distance limit 3.29 A violated in 1 structures by 0.19 A, kept. Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 3.91, residual support = 17.2: O HN ALA 84 - QB ALA 84 1.97 +/- 0.05 99.963% * 94.3764% (0.30 3.91 17.25) = 100.000% kept HD21 ASN 28 - QB ALA 84 8.52 +/- 0.51 0.017% * 1.4031% (0.87 0.02 0.02) = 0.000% HZ2 TRP 87 - QB ALA 84 8.61 +/- 0.19 0.015% * 1.1361% (0.70 0.02 0.02) = 0.000% QE PHE 60 - QB ALA 84 11.31 +/- 0.58 0.003% * 0.2740% (0.17 0.02 0.02) = 0.000% HN ILE 56 - QB ALA 84 14.14 +/- 0.43 0.001% * 1.0747% (0.66 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 84 12.79 +/- 0.40 0.001% * 0.4829% (0.30 0.02 0.02) = 0.000% HN LEU 63 - QB ALA 84 16.16 +/- 0.35 0.000% * 1.2528% (0.77 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2750 (8.06, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.773, support = 3.27, residual support = 17.3: HN SER 85 - QB ALA 84 2.62 +/- 0.05 98.190% * 98.5880% (0.77 3.27 17.34) = 99.996% kept HN LEU 80 - QB ALA 84 5.30 +/- 0.47 1.794% * 0.2326% (0.30 0.02 0.02) = 0.004% HN GLN 32 - QB ALA 84 14.29 +/- 0.43 0.004% * 0.7535% (0.97 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 84 12.09 +/- 0.34 0.010% * 0.1163% (0.15 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 15.73 +/- 0.44 0.002% * 0.3098% (0.40 0.02 0.02) = 0.000% Distance limit 3.29 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 = 26.0: HN LEU 123 - QB ALA 120 4.01 +/- 0.08 94.592% * 42.6516% (0.94 0.02 26.91) = 96.619% kept HN ALA 124 - QB ALA 120 6.48 +/- 0.16 5.404% * 26.1005% (0.57 0.02 0.02) = 3.378% kept HE21 GLN 17 - QB ALA 120 21.37 +/- 0.68 0.004% * 31.2479% (0.69 0.02 0.02) = 0.003% Distance limit 2.81 A violated in 20 structures by 1.16 A, eliminated. Peak unassigned. Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 1.62, residual support = 5.1: T HA SER 117 - QB ALA 120 3.00 +/- 0.11 99.976% * 93.7080% (0.54 1.62 5.10) = 100.000% kept HA ALA 57 - QB ALA 120 14.35 +/- 0.17 0.009% * 1.9302% (0.89 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 16.61 +/- 0.57 0.004% * 1.1552% (0.54 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 120 14.03 +/- 0.28 0.010% * 0.3574% (0.17 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 20.80 +/- 0.28 0.001% * 1.4016% (0.65 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 26.08 +/- 0.30 0.000% * 0.9932% (0.46 0.02 0.02) = 0.000% T HB THR 26 - QB ALA 120 26.13 +/- 0.31 0.000% * 0.4543% (0.21 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.03, residual support = 18.0: O HN ALA 61 - QB ALA 61 2.00 +/- 0.07 99.970% * 96.8722% (0.97 4.03 18.02) = 100.000% kept HN ALA 91 - QB ALA 110 8.71 +/- 0.67 0.017% * 0.3651% (0.73 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 110 9.37 +/- 0.31 0.010% * 0.3555% (0.71 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 13.47 +/- 0.37 0.001% * 0.2675% (0.54 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 16.47 +/- 0.43 0.000% * 0.4934% (0.99 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 16.73 +/- 0.27 0.000% * 0.3615% (0.73 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 17.33 +/- 0.54 0.000% * 0.4464% (0.90 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 110 14.70 +/- 0.51 0.001% * 0.1024% (0.21 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 19.17 +/- 0.45 0.000% * 0.3303% (0.66 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 61 17.42 +/- 0.54 0.000% * 0.1384% (0.28 0.02 0.02) = 0.000% HN THR 39 - QB ALA 61 17.72 +/- 0.46 0.000% * 0.1536% (0.31 0.02 0.02) = 0.000% HN THR 39 - QB ALA 110 22.37 +/- 0.32 0.000% * 0.1137% (0.23 0.02 0.02) = 0.000% Distance limit 2.88 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 2.01 +/- 0.04 99.949% * 97.0567% (0.87 2.12 9.58) = 100.000% kept HN PHE 45 - QB ALA 110 8.09 +/- 0.32 0.025% * 0.6829% (0.65 0.02 0.02) = 0.000% HN PHE 45 - QB ALA 61 10.13 +/- 0.33 0.006% * 0.5053% (0.48 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 61 8.86 +/- 0.39 0.014% * 0.2172% (0.21 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 110 10.76 +/- 0.34 0.004% * 0.2935% (0.28 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 12.83 +/- 0.23 0.001% * 0.6776% (0.64 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 110 21.10 +/- 0.48 0.000% * 0.3258% (0.31 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 61 20.23 +/- 0.54 0.000% * 0.2411% (0.23 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2755 (7.86, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 0.997, support = 2.79, residual support = 8.32: HN ASP- 62 - QB ALA 61 2.86 +/- 0.17 88.280% * 96.2308% (1.00 2.79 8.33) = 99.962% kept HN PHE 55 - QB ALA 110 4.26 +/- 0.39 9.286% * 0.2295% (0.33 0.02 0.02) = 0.025% HN ARG+ 54 - QB ALA 110 5.34 +/- 0.16 2.213% * 0.4440% (0.64 0.02 0.02) = 0.012% HN ARG+ 54 - QB ALA 61 9.15 +/- 0.23 0.084% * 0.6001% (0.87 0.02 0.02) = 0.001% HN PHE 55 - QB ALA 61 8.99 +/- 0.21 0.093% * 0.3101% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 110 10.50 +/- 0.33 0.039% * 0.5108% (0.74 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 17.26 +/- 0.61 0.002% * 0.6781% (0.98 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 20.12 +/- 0.50 0.001% * 0.5018% (0.73 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 61 19.93 +/- 0.45 0.001% * 0.2844% (0.41 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 110 24.16 +/- 0.35 0.000% * 0.2105% (0.30 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2756 (4.32, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.868, support = 0.02, residual support = 0.02: HA LEU 104 - HB2 ASP- 62 18.11 +/- 1.10 48.429% * 28.1529% (1.00 0.02 0.02) = 58.801% kept HA GLU- 14 - HB2 ASP- 62 20.10 +/- 0.84 26.458% * 21.5631% (0.76 0.02 0.02) = 24.605% kept HA TRP 87 - HB2 ASP- 62 22.18 +/- 0.74 14.128% * 12.6499% (0.45 0.02 0.02) = 7.708% kept HA ALA 12 - HB2 ASP- 62 25.77 +/- 1.38 6.062% * 18.2527% (0.65 0.02 0.02) = 4.772% kept HA ASP- 86 - HB2 ASP- 62 26.42 +/- 0.69 4.922% * 19.3814% (0.69 0.02 0.02) = 4.114% kept Distance limit 3.49 A violated in 20 structures by 12.48 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.85, support = 0.02, residual support = 0.02: HA LEU 104 - HB3 ASP- 62 17.94 +/- 0.65 48.692% * 28.1529% (0.98 0.02 0.02) = 59.372% kept HA GLU- 14 - HB3 ASP- 62 20.13 +/- 0.93 24.815% * 21.5631% (0.75 0.02 0.02) = 23.175% kept HA TRP 87 - HB3 ASP- 62 21.74 +/- 0.53 15.454% * 12.6499% (0.44 0.02 0.02) = 8.467% kept HA ALA 12 - HB3 ASP- 62 25.81 +/- 1.56 5.730% * 18.2527% (0.63 0.02 0.02) = 4.530% kept T HA ASP- 86 - HB3 ASP- 62 25.98 +/- 0.58 5.308% * 19.3814% (0.67 0.02 0.02) = 4.456% kept Distance limit 3.22 A violated in 20 structures by 12.67 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.75, residual support = 3.26: HN LYS+ 65 - HA ASP- 62 3.35 +/- 0.18 100.000% *100.0000% (0.15 0.75 3.26) = 100.000% kept Distance limit 3.67 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 2.80 +/- 0.02 99.986% * 98.6060% (1.00 3.84 41.03) = 100.000% kept HN ARG+ 54 - HA ASP- 62 14.45 +/- 0.16 0.005% * 0.4467% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 13.46 +/- 0.19 0.008% * 0.2309% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 21.43 +/- 0.54 0.001% * 0.5048% (0.98 0.02 0.02) = 0.000% HN LYS+ 38 - HA ASP- 62 22.52 +/- 0.44 0.000% * 0.2117% (0.41 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2760 (7.60, 2.65, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 42.5: HN LEU 63 - HB2 ASP- 62 3.30 +/- 0.39 99.842% * 98.7149% (0.97 5.25 42.51) = 99.999% kept HN ILE 56 - HB2 ASP- 62 10.52 +/- 0.56 0.133% * 0.3495% (0.90 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 ASP- 62 13.75 +/- 0.46 0.022% * 0.2050% (0.53 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 21.25 +/- 0.82 0.002% * 0.1897% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 23.30 +/- 0.59 0.001% * 0.2050% (0.53 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 24.54 +/- 0.53 0.001% * 0.2677% (0.69 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 ASP- 62 27.56 +/- 1.37 0.000% * 0.0682% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 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 2.79 +/- 0.53 99.989% * 98.1834% (0.69 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 13.59 +/- 0.70 0.009% * 0.7188% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 23.09 +/- 0.78 0.001% * 0.6461% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 22.04 +/- 0.60 0.001% * 0.4517% (0.61 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 1 structures by 0.09 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 2.99 +/- 0.31 99.898% * 98.7149% (0.95 5.25 42.51) = 100.000% kept HN ILE 56 - HB3 ASP- 62 10.02 +/- 0.69 0.085% * 0.3495% (0.88 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 ASP- 62 13.28 +/- 0.61 0.014% * 0.2050% (0.52 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 20.91 +/- 0.68 0.001% * 0.1897% (0.48 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 22.83 +/- 0.73 0.001% * 0.2050% (0.52 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 24.20 +/- 0.55 0.000% * 0.2677% (0.67 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 ASP- 62 27.36 +/- 1.13 0.000% * 0.0682% (0.17 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 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 2.43 +/- 0.45 99.985% * 98.6060% (0.98 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB3 ASP- 62 13.15 +/- 0.68 0.005% * 0.4467% (0.85 0.02 0.02) = 0.000% HN PHE 55 - HB3 ASP- 62 11.75 +/- 0.72 0.010% * 0.2309% (0.44 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 21.79 +/- 0.59 0.000% * 0.5048% (0.96 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ASP- 62 23.03 +/- 0.63 0.000% * 0.2117% (0.40 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.01 A, kept. Peak 2764 (1.82, 3.50, 57.67 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 1.91, residual support = 5.52: QB LYS+ 66 - HA LEU 63 2.62 +/- 0.36 97.953% * 94.4822% (1.00 1.91 5.53) = 99.988% kept QB LYS+ 65 - HA LEU 63 5.28 +/- 0.13 1.878% * 0.5589% (0.57 0.02 1.32) = 0.011% HG LEU 123 - HA LEU 63 8.46 +/- 0.90 0.138% * 0.5589% (0.57 0.02 0.02) = 0.001% HB VAL 41 - HA LEU 63 13.07 +/- 0.47 0.009% * 0.9338% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - HA LEU 63 12.51 +/- 0.45 0.012% * 0.5194% (0.53 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 14.56 +/- 0.50 0.004% * 0.8853% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 15.78 +/- 0.76 0.003% * 0.8245% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 16.73 +/- 0.57 0.002% * 0.6781% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 18.38 +/- 0.38 0.001% * 0.5589% (0.57 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2765 (7.29, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.516, support = 1.58, residual support = 5.39: HN LYS+ 66 - HA LEU 63 3.37 +/- 0.18 80.479% * 85.7957% (0.53 1.60 5.53) = 97.347% kept QE PHE 59 - HA LEU 63 4.71 +/- 0.87 17.933% * 10.3188% (0.14 0.75 0.34) = 2.609% kept QD PHE 60 - HA LEU 63 6.60 +/- 0.42 1.588% * 1.9622% (0.97 0.02 10.96) = 0.044% HN LYS+ 81 - HA LEU 63 23.98 +/- 0.52 0.001% * 1.9233% (0.95 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 243.1: O HN LEU 63 - HA LEU 63 2.80 +/- 0.03 99.981% * 99.0656% (1.00 7.54 243.06) = 100.000% kept HN ILE 56 - HA LEU 63 12.80 +/- 0.24 0.011% * 0.2611% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 14.36 +/- 0.33 0.006% * 0.1913% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HA LEU 63 17.93 +/- 0.55 0.001% * 0.0813% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 21.38 +/- 0.52 0.001% * 0.1913% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 21.58 +/- 0.41 0.000% * 0.1282% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HA LEU 63 23.70 +/- 1.15 0.000% * 0.0813% (0.31 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2767 (3.93, 1.34, 41.55 ppm): 10 chemical-shift based assignments, quality = 0.487, support = 1.5, residual support = 11.0: T HA PHE 60 - HB2 LEU 63 2.62 +/- 0.36 99.691% * 86.6046% (0.49 1.50 10.96) = 99.997% kept HA LYS+ 65 - HB2 LEU 63 7.61 +/- 0.18 0.218% * 0.4155% (0.18 0.02 1.32) = 0.001% HA ALA 120 - HB2 LEU 63 10.83 +/- 0.69 0.031% * 1.2481% (0.53 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 LEU 63 11.86 +/- 0.57 0.018% * 2.1899% (0.92 0.02 0.02) = 0.000% QB SER 117 - HB2 LEU 63 12.01 +/- 0.60 0.016% * 2.3253% (0.98 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 63 12.24 +/- 0.37 0.014% * 2.0578% (0.87 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 63 13.11 +/- 0.46 0.009% * 0.5282% (0.22 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 63 17.32 +/- 0.28 0.001% * 2.2894% (0.97 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 18.02 +/- 0.43 0.001% * 1.8130% (0.76 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 63 20.24 +/- 0.49 0.001% * 0.5282% (0.22 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2768 (6.48, 1.34, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.73, residual support = 54.1: HN ALA 64 - HB2 LEU 63 2.77 +/- 0.21 100.000% *100.0000% (0.57 6.73 54.05) = 100.000% kept Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2769 (6.99, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 2.63, residual support = 18.6: QE PHE 72 - HB2 LEU 63 2.99 +/- 0.81 99.974% * 99.3443% (0.99 2.63 18.63) = 100.000% kept HN ALA 47 - HB2 LEU 63 13.81 +/- 0.39 0.022% * 0.3420% (0.45 0.02 0.02) = 0.000% HD22 ASN 28 - HB2 LEU 63 18.61 +/- 0.52 0.004% * 0.3136% (0.41 0.02 0.02) = 0.000% Distance limit 4.04 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 = 7.93, residual support = 243.1: O HN LEU 63 - HB2 LEU 63 2.13 +/- 0.11 99.990% * 99.1116% (1.00 7.93 243.06) = 100.000% kept HN ILE 56 - HB2 LEU 63 10.71 +/- 0.41 0.006% * 0.2482% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 12.51 +/- 0.50 0.003% * 0.1819% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 LEU 63 16.25 +/- 0.68 0.001% * 0.0773% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 18.82 +/- 0.63 0.000% * 0.1819% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 19.60 +/- 0.47 0.000% * 0.1219% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LEU 63 22.82 +/- 1.25 0.000% * 0.0773% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2771 (7.84, 1.34, 41.55 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 4.54, residual support = 42.5: HN ASP- 62 - HB2 LEU 63 4.36 +/- 0.11 99.700% * 98.5498% (0.76 4.54 42.51) = 99.999% kept HN PHE 55 - HB2 LEU 63 12.84 +/- 0.41 0.155% * 0.5092% (0.90 0.02 0.02) = 0.001% HN ARG+ 54 - HB2 LEU 63 13.72 +/- 0.32 0.103% * 0.2334% (0.41 0.02 0.02) = 0.000% HN LEU 31 - HB2 LEU 63 17.17 +/- 0.65 0.028% * 0.4742% (0.84 0.02 0.02) = 0.000% HN ALA 88 - HB2 LEU 63 19.26 +/- 0.42 0.014% * 0.2334% (0.41 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 1 structures by 0.14 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.83, residual support = 54.1: HN ALA 64 - HB3 LEU 63 3.42 +/- 0.48 100.000% *100.0000% (0.57 6.83 54.05) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.02 A, kept. Peak 2773 (6.72, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.11, residual support = 18.6: T HZ PHE 72 - HB3 LEU 63 3.15 +/- 0.95 99.973% * 99.8857% (0.87 3.11 18.63) = 100.000% kept HZ2 TRP 27 - HB3 LEU 63 14.04 +/- 0.86 0.027% * 0.1143% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 5 structures by 0.11 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.57, residual support = 243.1: O HN LEU 63 - HB3 LEU 63 3.37 +/- 0.15 99.910% * 99.0695% (1.00 7.57 243.06) = 100.000% kept HN ILE 56 - HB3 LEU 63 12.21 +/- 0.49 0.044% * 0.2600% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 13.28 +/- 0.70 0.027% * 0.1905% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 LEU 63 15.73 +/- 0.90 0.011% * 0.0810% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 19.08 +/- 0.89 0.003% * 0.1905% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 19.38 +/- 0.87 0.003% * 0.1277% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LEU 63 22.01 +/- 1.44 0.002% * 0.0810% (0.31 0.02 0.02) = 0.000% Distance limit 3.67 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 = 7.53, residual support = 243.1: HN LEU 63 - HG LEU 63 3.23 +/- 0.51 98.348% * 98.9376% (0.76 7.53 243.06) = 99.999% kept QE PHE 60 - HG LEU 63 7.46 +/- 0.82 1.546% * 0.0681% (0.20 0.02 10.96) = 0.001% HN ILE 56 - HG LEU 63 11.42 +/- 0.91 0.054% * 0.2225% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 63 12.39 +/- 0.78 0.036% * 0.0957% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 16.50 +/- 0.97 0.010% * 0.2629% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 20.34 +/- 1.26 0.003% * 0.3176% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HG LEU 63 19.61 +/- 0.60 0.003% * 0.0957% (0.28 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 1 structures by 0.09 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.135, support = 3.05, residual support = 11.0: T HA PHE 60 - QD1 LEU 63 2.33 +/- 0.39 99.370% * 55.9484% (0.14 3.05 10.96) = 99.981% kept HA ALA 120 - QD1 LEU 63 8.65 +/- 0.48 0.091% * 2.5637% (0.95 0.02 0.02) = 0.004% HA LYS+ 121 - QD1 LEU 63 8.80 +/- 0.42 0.077% * 2.5018% (0.92 0.02 0.02) = 0.003% HB THR 94 - QD1 LEU 63 8.68 +/- 0.26 0.055% * 2.6155% (0.97 0.02 0.02) = 0.003% QB SER 117 - QD1 LEU 63 8.64 +/- 0.50 0.076% * 1.6438% (0.61 0.02 0.02) = 0.002% HA LYS+ 65 - QD1 LEU 63 8.28 +/- 0.38 0.076% * 1.5344% (0.57 0.02 1.32) = 0.002% HA LYS+ 121 - QD1 LEU 104 7.91 +/- 0.55 0.147% * 0.6124% (0.23 0.02 0.02) = 0.002% HB THR 94 - QD1 LEU 73 11.41 +/- 0.64 0.012% * 2.6155% (0.97 0.02 0.02) = 0.001% HA2 GLY 16 - QD1 LEU 73 12.25 +/- 0.57 0.009% * 1.7532% (0.65 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 73 12.34 +/- 0.38 0.008% * 1.7532% (0.65 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 63 12.59 +/- 0.68 0.007% * 1.7532% (0.65 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 104 11.24 +/- 0.55 0.015% * 0.6275% (0.23 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 73 14.16 +/- 0.58 0.003% * 2.7041% (1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 73 12.86 +/- 0.52 0.005% * 1.5344% (0.57 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 63 14.64 +/- 0.35 0.002% * 2.7041% (1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 104 11.21 +/- 0.32 0.014% * 0.4024% (0.15 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 63 14.40 +/- 0.36 0.002% * 2.3509% (0.87 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 73 11.14 +/- 0.49 0.014% * 0.3668% (0.14 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 63 15.62 +/- 0.27 0.002% * 1.7532% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 73 17.53 +/- 0.52 0.001% * 2.5018% (0.92 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 73 18.69 +/- 0.51 0.001% * 2.5637% (0.95 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 104 14.56 +/- 0.66 0.003% * 0.6402% (0.24 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 73 17.45 +/- 0.44 0.001% * 1.6438% (0.61 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 73 18.95 +/- 0.57 0.001% * 2.3509% (0.87 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 104 14.70 +/- 0.74 0.002% * 0.3756% (0.14 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 104 16.95 +/- 0.98 0.001% * 0.4292% (0.16 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 104 12.90 +/- 0.59 0.005% * 0.0898% (0.03 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 104 17.88 +/- 0.73 0.001% * 0.4292% (0.16 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 104 21.77 +/- 0.67 0.000% * 0.6619% (0.24 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 104 24.30 +/- 0.60 0.000% * 0.5754% (0.21 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2777 (6.37, 0.58, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 2.83, residual support = 17.1: T HZ3 TRP 27 - QD1 LEU 73 1.86 +/- 0.09 99.957% * 96.8554% (0.49 2.83 17.07) = 100.000% kept HZ PHE 45 - QD1 LEU 73 7.20 +/- 0.68 0.032% * 1.0212% (0.73 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 63 10.50 +/- 0.30 0.003% * 1.0212% (0.73 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 63 9.88 +/- 0.44 0.005% * 0.6846% (0.49 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 104 11.77 +/- 0.75 0.002% * 0.1676% (0.12 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 14.00 +/- 0.73 0.001% * 0.2500% (0.18 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.646, support = 0.842, residual support = 4.78: QE PHE 59 - QD1 LEU 63 2.39 +/- 0.34 90.930% * 10.0289% (0.49 0.33 0.34) = 58.157% kept QD PHE 60 - QD1 LEU 63 3.88 +/- 0.53 7.868% * 83.3066% (0.87 1.55 10.96) = 41.801% kept HN LYS+ 66 - QD1 LEU 63 6.28 +/- 0.18 0.380% * 1.1711% (0.95 0.02 5.53) = 0.028% HN PHE 59 - QD1 LEU 63 5.81 +/- 0.53 0.718% * 0.2168% (0.18 0.02 0.34) = 0.010% QD PHE 60 - QD1 LEU 73 9.02 +/- 0.49 0.042% * 1.0739% (0.87 0.02 0.02) = 0.003% HN LYS+ 81 - QD1 LEU 73 11.59 +/- 0.42 0.009% * 0.6513% (0.53 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 73 13.11 +/- 0.27 0.004% * 1.1711% (0.95 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 73 11.89 +/- 0.83 0.007% * 0.6026% (0.49 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 104 9.81 +/- 0.48 0.027% * 0.1475% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 104 12.69 +/- 0.61 0.005% * 0.2867% (0.23 0.02 0.02) = 0.000% QD PHE 60 - QD1 LEU 104 12.86 +/- 0.61 0.005% * 0.2629% (0.21 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 63 16.89 +/- 0.30 0.001% * 0.6513% (0.53 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 73 15.43 +/- 0.51 0.002% * 0.2168% (0.18 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 104 15.97 +/- 0.57 0.001% * 0.0531% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 104 21.32 +/- 0.91 0.000% * 0.1594% (0.13 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2779 (7.60, 0.58, 26.34 ppm): 21 chemical-shift based assignments, quality = 0.764, support = 6.58, residual support = 243.0: HN LEU 63 - QD1 LEU 63 3.56 +/- 0.17 86.973% * 96.9590% (0.76 6.58 243.06) = 99.975% kept HD21 ASN 28 - QD1 LEU 73 6.59 +/- 0.25 2.277% * 0.3561% (0.92 0.02 0.20) = 0.010% QE PHE 60 - QD1 LEU 63 5.61 +/- 0.54 6.994% * 0.0763% (0.20 0.02 10.96) = 0.006% HZ2 TRP 87 - QD1 LEU 73 7.04 +/- 0.41 1.625% * 0.2948% (0.76 0.02 0.02) = 0.006% HN ILE 56 - QD1 LEU 63 8.69 +/- 0.52 0.424% * 0.2495% (0.65 0.02 0.02) = 0.001% QE PHE 60 - QD1 LEU 73 8.02 +/- 0.65 0.795% * 0.0763% (0.20 0.02 0.02) = 0.001% HN LYS+ 111 - QD1 LEU 63 8.96 +/- 0.35 0.354% * 0.1072% (0.28 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 73 9.90 +/- 0.45 0.204% * 0.1072% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 12.18 +/- 0.56 0.060% * 0.2948% (0.76 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 73 12.49 +/- 0.41 0.048% * 0.2948% (0.76 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 11.46 +/- 0.77 0.092% * 0.0722% (0.19 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 15.49 +/- 0.64 0.014% * 0.3561% (0.92 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 12.77 +/- 0.57 0.042% * 0.0722% (0.19 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 16.39 +/- 0.65 0.010% * 0.2495% (0.65 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 63 14.54 +/- 0.33 0.020% * 0.1072% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 16.30 +/- 0.75 0.010% * 0.0872% (0.23 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 73 16.90 +/- 0.61 0.008% * 0.1072% (0.28 0.02 0.02) = 0.000% QE PHE 60 - QD1 LEU 104 13.64 +/- 0.69 0.029% * 0.0187% (0.05 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 104 16.06 +/- 0.43 0.011% * 0.0263% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 18.70 +/- 0.66 0.004% * 0.0611% (0.16 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 104 17.93 +/- 0.87 0.006% * 0.0263% (0.07 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.03 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.23, residual support = 20.7: O HN ALA 64 - HA ALA 64 2.82 +/- 0.03 100.000% *100.0000% (0.97 4.23 20.74) = 100.000% kept Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2783 (6.70, 2.84, 53.98 ppm): 3 chemical-shift based assignments, quality = 0.778, support = 3.0, residual support = 41.2: T QD PHE 72 - HA ALA 64 3.06 +/- 0.27 58.506% * 62.3800% (0.87 3.08 41.16) = 70.227% kept T HZ PHE 72 - HA ALA 64 3.30 +/- 0.41 41.484% * 37.2988% (0.57 2.82 41.16) = 29.773% kept QE PHE 45 - HA ALA 64 12.80 +/- 0.50 0.011% * 0.3212% (0.69 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2785 (7.34, 2.84, 53.98 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 0.974, residual support = 3.97: HN LEU 67 - HA ALA 64 3.23 +/- 0.20 99.605% * 91.1857% (0.87 0.97 3.97) = 99.991% kept QE PHE 95 - HA ALA 64 8.68 +/- 0.63 0.350% * 2.1146% (0.98 0.02 0.02) = 0.008% HE3 TRP 27 - HA ALA 64 13.22 +/- 0.38 0.024% * 1.2214% (0.57 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 16.09 +/- 0.47 0.007% * 1.3956% (0.65 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 17.63 +/- 0.29 0.004% * 2.1382% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HA ALA 64 15.75 +/- 0.62 0.008% * 0.8097% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 21.88 +/- 0.58 0.001% * 1.1350% (0.53 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2786 (0.76, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 1.74, residual support = 7.95: QG2 VAL 18 - QB ALA 64 2.70 +/- 0.55 97.688% * 94.2834% (0.84 1.74 7.96) = 99.983% kept QD2 LEU 73 - QB ALA 64 5.81 +/- 0.25 1.429% * 0.4878% (0.38 0.02 0.58) = 0.008% QG1 VAL 43 - QB ALA 64 7.48 +/- 0.46 0.362% * 1.2739% (0.98 0.02 0.02) = 0.005% QG1 VAL 41 - QB ALA 64 9.20 +/- 0.22 0.093% * 1.2881% (0.99 0.02 0.02) = 0.001% QG2 THR 46 - QB ALA 64 8.92 +/- 0.50 0.125% * 0.9437% (0.73 0.02 0.02) = 0.001% QD1 ILE 19 - QB ALA 64 7.92 +/- 0.26 0.216% * 0.4878% (0.38 0.02 0.02) = 0.001% QD1 ILE 56 - QB ALA 64 9.99 +/- 0.37 0.056% * 0.2276% (0.18 0.02 0.02) = 0.000% HG LEU 31 - QB ALA 64 12.48 +/- 0.99 0.015% * 0.6838% (0.53 0.02 0.02) = 0.000% QD2 LEU 104 - QB ALA 64 12.39 +/- 0.47 0.016% * 0.3241% (0.25 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.07 A, kept. Peak 2787 (1.44, 0.40, 18.57 ppm): 13 chemical-shift based assignments, quality = 0.942, support = 1.25, residual support = 6.35: QB ALA 61 - QB ALA 64 4.24 +/- 0.22 57.436% * 21.1378% (0.92 1.22 7.49) = 64.257% kept HB3 LEU 67 - QB ALA 64 5.29 +/- 0.74 19.552% * 23.5121% (0.99 1.27 3.97) = 24.332% kept QG LYS+ 66 - QB ALA 64 6.01 +/- 0.25 7.081% * 22.0153% (0.98 1.20 6.74) = 8.250% kept HG LEU 73 - QB ALA 64 7.61 +/- 0.42 1.828% * 31.7137% (0.87 1.95 0.58) = 3.068% kept HG LEU 67 - QB ALA 64 5.98 +/- 0.95 11.415% * 0.1040% (0.28 0.02 3.97) = 0.063% HG12 ILE 19 - QB ALA 64 7.73 +/- 0.38 1.605% * 0.2420% (0.65 0.02 0.02) = 0.021% HG LEU 40 - QB ALA 64 9.43 +/- 1.01 0.570% * 0.1404% (0.38 0.02 0.02) = 0.004% QB ALA 110 - QB ALA 64 11.24 +/- 0.42 0.163% * 0.2716% (0.73 0.02 0.02) = 0.002% HB3 LEU 115 - QB ALA 64 10.92 +/- 0.78 0.209% * 0.1404% (0.38 0.02 0.02) = 0.002% HG LEU 80 - QB ALA 64 14.07 +/- 0.97 0.045% * 0.2859% (0.76 0.02 0.02) = 0.001% HB2 LEU 80 - QB ALA 64 14.70 +/- 0.96 0.035% * 0.0933% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - QB ALA 64 17.90 +/- 0.91 0.010% * 0.2859% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 64 13.83 +/- 0.81 0.050% * 0.0577% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 1 structures by 0.11 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.931, support = 1.91, residual support = 4.1: HB3 LEU 67 - HA ALA 64 3.98 +/- 0.86 64.910% * 47.9704% (0.99 1.95 3.97) = 86.871% kept HG LEU 67 - HA ALA 64 4.94 +/- 0.88 25.397% * 11.7508% (0.28 1.70 3.97) = 8.326% kept QG LYS+ 66 - HA ALA 64 6.36 +/- 0.22 4.550% * 37.3739% (0.98 1.53 6.74) = 4.745% kept QB ALA 61 - HA ALA 64 6.66 +/- 0.14 3.602% * 0.4587% (0.92 0.02 7.49) = 0.046% HG LEU 73 - HA ALA 64 9.41 +/- 0.36 0.462% * 0.4310% (0.87 0.02 0.58) = 0.006% HG LEU 40 - HA ALA 64 9.38 +/- 1.12 0.648% * 0.1865% (0.38 0.02 0.02) = 0.003% HG12 ILE 19 - HA ALA 64 10.21 +/- 0.45 0.268% * 0.3214% (0.65 0.02 0.02) = 0.002% QB ALA 110 - HA ALA 64 14.32 +/- 0.50 0.037% * 0.3608% (0.73 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 64 13.14 +/- 0.97 0.072% * 0.1865% (0.38 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 64 18.01 +/- 1.07 0.009% * 0.3797% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 64 14.99 +/- 1.09 0.033% * 0.0767% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 19.96 +/- 1.19 0.006% * 0.3797% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 64 18.66 +/- 1.08 0.008% * 0.1239% (0.25 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.9, residual support = 41.2: T HB3 PHE 72 - QB ALA 64 2.87 +/- 0.44 96.729% * 95.7401% (0.76 2.90 41.16) = 99.974% kept HB2 ASP- 44 - QB ALA 64 5.50 +/- 0.63 2.614% * 0.7505% (0.87 0.02 0.02) = 0.021% QG GLU- 15 - QB ALA 64 7.78 +/- 0.76 0.421% * 0.8184% (0.95 0.02 0.02) = 0.004% QG GLU- 14 - QB ALA 64 9.66 +/- 1.22 0.145% * 0.7227% (0.84 0.02 0.02) = 0.001% HG12 ILE 119 - QB ALA 64 10.17 +/- 1.10 0.073% * 0.2951% (0.34 0.02 0.02) = 0.000% QB MET 11 - QB ALA 64 16.06 +/- 1.57 0.005% * 0.7759% (0.90 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 15.34 +/- 0.76 0.006% * 0.5943% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QB ALA 64 15.99 +/- 0.87 0.004% * 0.1515% (0.18 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 64 17.06 +/- 1.13 0.003% * 0.1515% (0.18 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2790 (3.74, 0.40, 18.57 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 2.61, residual support = 7.49: T HA ALA 61 - QB ALA 64 3.07 +/- 0.27 99.147% * 98.5955% (1.00 2.61 7.49) = 99.995% kept HD2 PRO 68 - QB ALA 64 7.30 +/- 0.35 0.655% * 0.6981% (0.92 0.02 0.02) = 0.005% HD3 PRO 58 - QB ALA 64 9.42 +/- 0.29 0.125% * 0.3681% (0.49 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 64 10.59 +/- 0.24 0.065% * 0.1886% (0.25 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 64 15.09 +/- 0.39 0.008% * 0.1497% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 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 = 1.74, residual support = 7.96: HA VAL 18 - QB ALA 64 3.62 +/- 0.19 98.519% * 92.4907% (0.90 1.74 7.96) = 99.992% kept HA VAL 70 - QB ALA 64 7.50 +/- 0.36 1.307% * 0.4882% (0.41 0.02 0.02) = 0.007% HA GLN 116 - QB ALA 64 12.47 +/- 0.39 0.061% * 0.4882% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 64 14.35 +/- 0.50 0.026% * 0.8622% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB ALA 64 15.16 +/- 0.53 0.020% * 1.1232% (0.95 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 14.39 +/- 0.36 0.027% * 0.6247% (0.53 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 15.69 +/- 0.48 0.015% * 1.0300% (0.87 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 15.70 +/- 0.56 0.015% * 0.8622% (0.73 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 18.39 +/- 0.39 0.006% * 0.9074% (0.76 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 19.62 +/- 0.50 0.004% * 1.1232% (0.95 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.486, support = 1.22, residual support = 1.22: T HA GLN 17 - QB ALA 64 3.83 +/- 0.26 97.850% * 89.6760% (0.49 1.22 1.22) = 99.936% kept T HA VAL 42 - QB ALA 64 7.68 +/- 0.35 1.694% * 2.9529% (0.98 0.02 0.02) = 0.057% HA THR 46 - QB ALA 64 10.62 +/- 0.38 0.238% * 1.2385% (0.41 0.02 0.02) = 0.003% T HA PHE 55 - QB ALA 64 12.60 +/- 0.36 0.084% * 2.0693% (0.69 0.02 0.02) = 0.002% HA ALA 110 - QB ALA 64 12.60 +/- 0.47 0.087% * 1.1306% (0.38 0.02 0.02) = 0.001% HA SER 37 - QB ALA 64 15.04 +/- 0.63 0.028% * 1.4664% (0.49 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 16.18 +/- 0.82 0.020% * 1.4664% (0.49 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.01 A, kept. Peak 2793 (8.27, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.25, residual support = 7.96: HN VAL 18 - QB ALA 64 3.63 +/- 0.20 99.941% * 99.5979% (1.00 2.25 7.96) = 100.000% kept HN SER 13 - QB ALA 64 14.16 +/- 1.10 0.038% * 0.2467% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB ALA 64 15.02 +/- 0.41 0.021% * 0.1554% (0.18 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2795 (6.70, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.859, support = 5.04, residual support = 41.2: T QD PHE 72 - QB ALA 64 2.42 +/- 0.46 96.037% * 60.1302% (0.87 5.04 41.16) = 97.364% kept HZ PHE 72 - QB ALA 64 4.42 +/- 0.32 3.939% * 39.6809% (0.57 5.10 41.16) = 2.636% kept QE PHE 45 - QB ALA 64 10.28 +/- 0.36 0.024% * 0.1888% (0.69 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2796 (6.48, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.23, residual support = 20.7: O HN ALA 64 - QB ALA 64 2.02 +/- 0.06 100.000% *100.0000% (0.57 4.23 20.74) = 100.000% kept Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2797 (6.92, 3.96, 58.29 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.08, residual support = 159.9: O HN LYS+ 65 - HA LYS+ 65 2.84 +/- 0.03 99.995% * 99.9629% (0.71 6.08 159.93) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 14.75 +/- 0.46 0.005% * 0.0371% (0.08 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2798 (8.65, 3.96, 58.29 ppm): 6 chemical-shift based assignments, quality = 0.82, support = 0.0199, residual support = 0.0199: HN GLY 16 - HA LYS+ 65 7.97 +/- 0.82 58.184% * 34.8898% (0.87 0.02 0.02) = 93.361% kept HN SER 117 - HA LYS+ 121 8.45 +/- 0.25 41.168% * 3.1809% (0.08 0.02 0.02) = 6.023% kept HN SER 117 - HA LYS+ 65 18.27 +/- 0.40 0.412% * 28.1870% (0.71 0.02 0.02) = 0.534% HN SER 82 - HA LYS+ 65 27.05 +/- 0.59 0.038% * 26.7825% (0.67 0.02 0.02) = 0.047% HN GLY 16 - HA LYS+ 121 21.19 +/- 0.99 0.173% * 3.9373% (0.10 0.02 0.02) = 0.031% HN SER 82 - HA LYS+ 121 29.26 +/- 0.55 0.025% * 3.0224% (0.08 0.02 0.02) = 0.003% Distance limit 3.46 A violated in 20 structures by 3.77 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.63, residual support = 26.6: HN LYS+ 65 - QB ALA 64 2.77 +/- 0.16 100.000% *100.0000% (0.31 4.63 26.62) = 100.000% kept Distance limit 3.34 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 = 41.2: QE PHE 72 - HA ALA 64 2.77 +/- 0.25 99.998% * 99.3445% (0.65 4.06 41.16) = 100.000% kept HD22 ASN 28 - HA ALA 64 17.69 +/- 0.59 0.002% * 0.6555% (0.87 0.02 0.02) = 0.000% Distance limit 3.50 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 = 1.76, residual support = 3.26: HA ASP- 62 - QB LYS+ 65 2.18 +/- 0.31 99.998% * 97.7916% (0.80 1.76 3.26) = 100.000% kept HA SER 117 - QB LYS+ 65 15.03 +/- 0.42 0.001% * 0.3092% (0.22 0.02 0.02) = 0.000% HB THR 26 - QB LYS+ 65 20.62 +/- 0.52 0.000% * 0.7863% (0.57 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 26.06 +/- 0.44 0.000% * 0.8985% (0.65 0.02 0.02) = 0.000% HA GLU- 25 - QB LYS+ 65 23.68 +/- 0.56 0.000% * 0.2143% (0.15 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2802 (6.92, 1.80, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 6.63, residual support = 159.9: O HN LYS+ 65 - QB LYS+ 65 2.23 +/- 0.07 100.000% *100.0000% (0.76 6.63 159.93) = 100.000% kept Distance limit 2.87 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 = 5.99, residual support = 27.0: HN LYS+ 66 - QB LYS+ 65 2.92 +/- 0.11 99.278% * 98.7174% (0.53 5.99 26.97) = 99.997% kept QD PHE 60 - QB LYS+ 65 6.98 +/- 0.19 0.540% * 0.6049% (0.97 0.02 0.02) = 0.003% QE PHE 59 - QB LYS+ 65 8.44 +/- 0.45 0.181% * 0.0848% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 65 23.41 +/- 0.44 0.000% * 0.5929% (0.95 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.43, residual support = 159.9: HN LYS+ 65 - HG2 LYS+ 65 3.07 +/- 0.39 100.000% *100.0000% (0.31 5.43 159.93) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 2805 (3.97, 1.38, 25.13 ppm): 44 chemical-shift based assignments, quality = 0.867, support = 5.27, residual support = 159.9: O T HA LYS+ 65 - HG3 LYS+ 65 2.61 +/- 0.58 98.020% * 92.7091% (0.87 5.27 159.93) = 99.995% kept T HA GLN 32 - HG3 LYS+ 33 6.50 +/- 0.76 1.587% * 0.2404% (0.59 0.02 14.21) = 0.004% HA2 GLY 16 - HG3 LYS+ 65 8.00 +/- 1.30 0.195% * 0.3245% (0.80 0.02 0.02) = 0.001% HA2 GLY 16 - HG3 LYS+ 33 14.52 +/- 1.50 0.012% * 0.2802% (0.69 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 106 9.90 +/- 1.09 0.085% * 0.0298% (0.07 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.85 +/- 1.41 0.007% * 0.2265% (0.56 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.44 +/- 0.84 0.015% * 0.1100% (0.27 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 15.24 +/- 0.58 0.005% * 0.1817% (0.45 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 106 11.29 +/- 0.60 0.034% * 0.0230% (0.06 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 33 17.34 +/- 1.08 0.002% * 0.3036% (0.75 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 15.20 +/- 0.88 0.005% * 0.1362% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 18.88 +/- 1.01 0.002% * 0.3515% (0.87 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 14.68 +/- 0.42 0.007% * 0.0762% (0.19 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 18.86 +/- 1.03 0.002% * 0.2641% (0.65 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 18.20 +/- 1.04 0.002% * 0.2133% (0.53 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 21.33 +/- 1.17 0.001% * 0.2802% (0.69 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.67 +/- 0.87 0.001% * 0.1168% (0.29 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.70 +/- 0.89 0.001% * 0.1475% (0.36 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 19.77 +/- 1.08 0.001% * 0.1475% (0.36 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.50 +/- 1.19 0.001% * 0.1666% (0.41 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 102 16.44 +/- 1.23 0.003% * 0.0446% (0.11 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 65 17.53 +/- 0.40 0.002% * 0.0548% (0.14 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 65 18.52 +/- 0.82 0.002% * 0.0710% (0.18 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.24 +/- 0.92 0.000% * 0.2784% (0.69 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 20.89 +/- 1.15 0.001% * 0.1479% (0.36 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 65 20.32 +/- 1.06 0.001% * 0.1010% (0.25 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 102 18.71 +/- 0.72 0.001% * 0.0578% (0.14 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 24.99 +/- 0.81 0.000% * 0.3245% (0.80 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 24.81 +/- 1.08 0.000% * 0.2861% (0.71 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 24.19 +/- 0.88 0.000% * 0.2264% (0.56 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 23.68 +/- 1.22 0.000% * 0.1362% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 26.69 +/- 1.33 0.000% * 0.2641% (0.65 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 26.31 +/- 0.72 0.000% * 0.2621% (0.65 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 24.46 +/- 1.31 0.000% * 0.1569% (0.39 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 106 20.26 +/- 1.35 0.001% * 0.0424% (0.10 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 33 21.38 +/- 0.58 0.001% * 0.0613% (0.15 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 21.96 +/- 1.39 0.001% * 0.0699% (0.17 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.36 +/- 0.70 0.000% * 0.3036% (0.75 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.11 +/- 0.64 0.000% * 0.2861% (0.71 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 26.24 +/- 0.92 0.000% * 0.1439% (0.36 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 33 24.77 +/- 0.92 0.000% * 0.0873% (0.22 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 33 22.66 +/- 1.16 0.000% * 0.0474% (0.12 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 102 27.19 +/- 0.76 0.000% * 0.0822% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 29.76 +/- 0.75 0.000% * 0.1356% (0.33 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.01 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.81, residual support = 20.8: HN ASP- 105 - HG3 LYS+ 106 4.02 +/- 0.10 98.905% * 91.5287% (0.34 2.81 20.76) = 99.987% kept HN ASP- 105 - HG3 LYS+ 102 9.27 +/- 0.81 0.845% * 1.2617% (0.65 0.02 0.02) = 0.012% HN ALA 88 - HG3 LYS+ 106 12.02 +/- 0.94 0.159% * 0.4601% (0.24 0.02 0.02) = 0.001% HN ASP- 105 - HG3 LYS+ 33 17.14 +/- 0.56 0.017% * 1.3389% (0.69 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 65 18.55 +/- 0.54 0.011% * 1.5504% (0.80 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 102 17.06 +/- 1.01 0.018% * 0.8921% (0.46 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 65 15.85 +/- 0.87 0.028% * 0.2988% (0.15 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 22.19 +/- 0.92 0.004% * 0.9466% (0.49 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 25.43 +/- 0.72 0.002% * 1.0962% (0.57 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 106 19.09 +/- 0.91 0.009% * 0.1254% (0.06 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 33 28.67 +/- 0.46 0.001% * 0.2580% (0.13 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 102 28.94 +/- 0.83 0.001% * 0.2431% (0.13 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.99, residual support = 112.1: O HN LYS+ 66 - HA LYS+ 66 2.88 +/- 0.04 99.849% * 98.4654% (0.53 4.99 112.15) = 100.000% kept QD PHE 60 - HA LYS+ 66 10.26 +/- 0.16 0.049% * 0.7237% (0.97 0.02 0.02) = 0.000% QE PHE 59 - HA LYS+ 66 9.34 +/- 0.82 0.102% * 0.1015% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 66 28.30 +/- 0.41 0.000% * 0.7094% (0.95 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2808 (7.29, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.94, residual support = 112.1: O HN LYS+ 66 - QB LYS+ 66 2.32 +/- 0.10 99.525% * 98.4490% (0.53 4.94 112.15) = 99.999% kept QE PHE 59 - QB LYS+ 66 6.20 +/- 0.87 0.421% * 0.1026% (0.14 0.02 0.02) = 0.000% QD PHE 60 - QB LYS+ 66 8.18 +/- 0.20 0.053% * 0.7315% (0.97 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 66 24.15 +/- 0.33 0.000% * 0.7170% (0.95 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2809 (7.29, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.55, residual support = 112.1: HN LYS+ 66 - QG LYS+ 66 2.61 +/- 0.26 94.941% * 98.1577% (0.53 4.55 112.15) = 99.997% kept HN LYS+ 66 - HG LEU 67 5.41 +/- 1.09 4.222% * 0.0332% (0.04 0.02 9.96) = 0.002% QD PHE 60 - QG LYS+ 66 8.27 +/- 0.39 0.096% * 0.7922% (0.97 0.02 0.02) = 0.001% QE PHE 59 - QG LYS+ 66 6.55 +/- 0.81 0.524% * 0.1111% (0.14 0.02 0.02) = 0.001% QD PHE 60 - HG LEU 67 9.56 +/- 0.74 0.060% * 0.0610% (0.07 0.02 0.02) = 0.000% QE PHE 59 - HG LEU 67 8.62 +/- 1.57 0.156% * 0.0086% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - QG LYS+ 66 24.68 +/- 0.55 0.000% * 0.7765% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG LEU 67 25.26 +/- 0.72 0.000% * 0.0598% (0.07 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2810 (7.29, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.65, residual support = 112.1: HN LYS+ 66 - QD LYS+ 66 4.00 +/- 0.24 94.603% * 98.1043% (0.53 4.65 112.15) = 99.994% kept QD PHE 60 - QD LYS+ 66 9.89 +/- 0.50 0.422% * 0.7732% (0.97 0.02 0.02) = 0.004% QE PHE 59 - QD LYS+ 66 8.23 +/- 0.85 1.457% * 0.1084% (0.14 0.02 0.02) = 0.002% QE PHE 59 - HD2 LYS+ 121 7.24 +/- 0.85 3.407% * 0.0135% (0.02 0.02 0.02) = 0.000% QD PHE 60 - HD2 LYS+ 121 14.14 +/- 0.55 0.052% * 0.0961% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 14.03 +/- 0.77 0.057% * 0.0524% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 26.44 +/- 0.52 0.001% * 0.7579% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 26.96 +/- 0.83 0.001% * 0.0942% (0.12 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2811 (1.45, 1.98, 42.52 ppm): 13 chemical-shift based assignments, quality = 0.478, support = 3.15, residual support = 60.5: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 92.181% * 32.1163% (0.47 2.81 60.46) = 85.360% kept O HG LEU 67 - HB2 LEU 67 2.71 +/- 0.24 7.734% * 65.6495% (0.53 5.12 60.46) = 14.639% kept QG LYS+ 66 - HB2 LEU 67 6.21 +/- 0.34 0.049% * 0.2952% (0.61 0.02 9.96) = 0.000% T HG LEU 40 - HB2 LEU 67 7.54 +/- 1.25 0.023% * 0.2952% (0.61 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 8.57 +/- 0.39 0.007% * 0.1721% (0.35 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 10.39 +/- 0.27 0.002% * 0.3411% (0.70 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.62 +/- 1.12 0.000% * 0.2952% (0.61 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.86 +/- 0.69 0.001% * 0.0983% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 LEU 67 11.72 +/- 0.84 0.001% * 0.0787% (0.16 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 14.39 +/- 1.50 0.000% * 0.0983% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 18.46 +/- 1.37 0.000% * 0.3527% (0.72 0.02 0.02) = 0.000% QB ALA 110 - HB2 LEU 67 15.47 +/- 0.49 0.000% * 0.0983% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HB2 LEU 67 19.58 +/- 1.17 0.000% * 0.1091% (0.22 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2812 (0.99, 1.98, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 3.25, residual support = 60.5: O T QD1 LEU 67 - HB2 LEU 67 2.22 +/- 0.15 99.769% * 97.5746% (0.70 3.25 60.46) = 99.999% kept T QD2 LEU 40 - HB2 LEU 67 6.86 +/- 0.73 0.146% * 0.6102% (0.71 0.02 0.02) = 0.001% QD2 LEU 71 - HB2 LEU 67 7.56 +/- 0.50 0.076% * 0.1921% (0.22 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 12.69 +/- 0.75 0.003% * 0.5583% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 67 14.11 +/- 1.14 0.002% * 0.4985% (0.58 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 14.88 +/- 0.62 0.001% * 0.4276% (0.50 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 67 13.66 +/- 1.04 0.002% * 0.1386% (0.16 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2813 (5.01, 0.92, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.76, residual support = 60.5: HA LEU 67 - QD2 LEU 67 2.55 +/- 0.53 99.998% * 98.8214% (0.53 2.76 60.46) = 100.000% kept HA ASP- 76 - QD2 LEU 67 17.10 +/- 0.61 0.002% * 1.1786% (0.87 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 3 structures by 0.11 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 3.2, residual support = 60.5: O HG LEU 67 - QD1 LEU 67 2.10 +/- 0.02 98.214% * 95.8666% (0.73 3.20 60.46) = 99.988% kept HB3 LEU 40 - QD1 LEU 67 5.42 +/- 1.33 0.823% * 0.7624% (0.92 0.02 0.02) = 0.007% T HG LEU 40 - QD1 LEU 67 5.50 +/- 1.58 0.889% * 0.5009% (0.61 0.02 0.02) = 0.005% QB ALA 120 - QD1 LEU 67 9.19 +/- 1.67 0.022% * 0.8259% (1.00 0.02 0.02) = 0.000% T HG LEU 115 - QD1 LEU 67 11.41 +/- 2.09 0.007% * 0.8259% (1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 10.72 +/- 1.69 0.008% * 0.5009% (0.61 0.02 0.02) = 0.000% T HG LEU 73 - QD1 LEU 67 8.78 +/- 0.88 0.025% * 0.1446% (0.18 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD1 LEU 67 10.80 +/- 1.30 0.008% * 0.2549% (0.31 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 67 12.40 +/- 1.05 0.003% * 0.1118% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 67 14.30 +/- 1.71 0.001% * 0.2059% (0.25 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2815 (1.99, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.309, support = 3.25, residual support = 60.5: O T HB2 LEU 67 - QD1 LEU 67 2.22 +/- 0.15 99.624% * 90.5499% (0.31 3.25 60.46) = 99.995% kept HG2 PRO 68 - QD1 LEU 67 7.24 +/- 0.59 0.154% * 1.6675% (0.92 0.02 17.23) = 0.003% HB ILE 19 - QD1 LEU 67 9.60 +/- 1.61 0.046% * 1.5670% (0.87 0.02 0.02) = 0.001% QB GLU- 15 - QD1 LEU 67 9.47 +/- 2.03 0.085% * 0.5023% (0.28 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 LEU 67 9.75 +/- 2.01 0.075% * 0.5023% (0.28 0.02 0.02) = 0.000% QB GLU- 114 - QD1 LEU 67 11.92 +/- 1.77 0.005% * 1.4465% (0.80 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 LEU 67 11.86 +/- 1.70 0.005% * 1.2409% (0.69 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 12.95 +/- 0.99 0.003% * 1.3117% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 LEU 67 15.37 +/- 1.83 0.001% * 0.4022% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 19.40 +/- 1.19 0.000% * 0.8099% (0.45 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2816 (0.93, 1.46, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.14, residual support = 60.5: O QD2 LEU 67 - HG LEU 67 2.11 +/- 0.01 93.486% * 99.3531% (0.87 3.14 60.46) = 99.981% kept T QD1 LEU 40 - HG LEU 67 4.78 +/- 1.72 3.835% * 0.4427% (0.61 0.02 0.02) = 0.018% QD2 LEU 67 - QG LYS+ 66 5.11 +/- 1.12 1.125% * 0.0487% (0.07 0.02 9.96) = 0.001% QG2 ILE 119 - QG LYS+ 66 4.41 +/- 0.50 1.487% * 0.0087% (0.01 0.02 0.02) = 0.000% QG2 ILE 119 - HG LEU 67 8.55 +/- 1.56 0.038% * 0.1126% (0.15 0.02 0.02) = 0.000% QD1 LEU 40 - QG LYS+ 66 8.14 +/- 0.37 0.029% * 0.0341% (0.05 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2817 (0.63, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.425, support = 0.02, residual support = 0.02: QD1 LEU 104 - QD1 LEU 67 7.23 +/- 1.76 90.388% * 12.0360% (0.22 0.02 0.02) = 70.390% kept QG2 ILE 89 - QD1 LEU 67 12.04 +/- 0.66 6.742% * 52.9912% (0.98 0.02 0.02) = 23.114% kept QG1 VAL 83 - QD1 LEU 67 14.42 +/- 0.54 2.870% * 34.9728% (0.65 0.02 0.02) = 6.495% kept Distance limit 3.15 A violated in 20 structures by 3.90 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.942, support = 3.89, residual support = 35.6: T HZ PHE 72 - QD1 LEU 67 2.25 +/- 0.73 78.860% * 86.1173% (0.97 4.00 35.63) = 95.890% kept T QD PHE 72 - QD1 LEU 67 3.87 +/- 0.83 21.136% * 13.7713% (0.41 1.50 35.63) = 4.110% kept QE PHE 45 - QD1 LEU 67 11.00 +/- 0.66 0.004% * 0.1114% (0.25 0.02 0.02) = 0.000% Distance limit 3.34 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 = 4.13, residual support = 35.6: QE PHE 72 - QD1 LEU 67 2.41 +/- 0.36 99.817% * 99.2754% (0.80 4.13 35.63) = 100.000% kept QD PHE 95 - QD1 LEU 67 7.63 +/- 1.15 0.181% * 0.1855% (0.31 0.02 0.02) = 0.000% HN ALA 47 - QD1 LEU 67 15.51 +/- 0.65 0.002% * 0.5391% (0.90 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2820 (4.10, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.677, support = 0.0186, residual support = 0.0186: HA ALA 124 - HG LEU 67 11.64 +/- 1.92 22.307% * 19.7896% (0.84 0.02 0.02) = 73.851% kept HA ALA 124 - QG LYS+ 66 10.48 +/- 0.75 33.910% * 1.5234% (0.06 0.02 0.02) = 8.642% kept T HA LEU 115 - HG LEU 67 13.79 +/- 1.92 7.391% * 4.6887% (0.20 0.02 0.02) = 5.798% kept HA GLU- 36 - HG LEU 67 18.52 +/- 1.10 1.220% * 22.4121% (0.95 0.02 0.02) = 4.574% kept T HA ARG+ 54 - HG LEU 67 19.60 +/- 0.97 0.797% * 17.2042% (0.73 0.02 0.02) = 2.295% HA LEU 115 - QG LYS+ 66 10.82 +/- 0.51 26.397% * 0.3609% (0.02 0.02 0.02) = 1.594% HA ARG+ 54 - QG LYS+ 66 14.24 +/- 0.63 5.510% * 1.3244% (0.06 0.02 0.02) = 1.221% HA ASN 28 - HG LEU 67 18.62 +/- 1.04 1.183% * 5.2748% (0.22 0.02 0.02) = 1.044% HA LYS+ 81 - HG LEU 67 24.58 +/- 0.66 0.197% * 23.4828% (0.99 0.02 0.02) = 0.775% HA GLU- 36 - QG LYS+ 66 22.27 +/- 0.42 0.359% * 1.7253% (0.07 0.02 0.02) = 0.104% HA LYS+ 81 - QG LYS+ 66 23.88 +/- 0.53 0.232% * 1.8077% (0.08 0.02 0.02) = 0.070% HA ASN 28 - QG LYS+ 66 21.14 +/- 0.51 0.495% * 0.4061% (0.02 0.02 0.02) = 0.034% Distance limit 4.01 A violated in 20 structures by 5.30 A, eliminated. Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 3.91, residual support = 60.5: O HA LEU 67 - HG LEU 67 3.05 +/- 0.44 97.468% * 96.6330% (0.15 3.91 60.46) = 99.999% kept HA LEU 67 - QG LYS+ 66 5.95 +/- 0.14 2.528% * 0.0380% (0.01 0.02 9.96) = 0.001% HA ASP- 76 - HG LEU 67 19.77 +/- 0.79 0.002% * 3.0910% (0.97 0.02 0.02) = 0.000% HA ASP- 76 - QG LYS+ 66 18.49 +/- 0.55 0.003% * 0.2380% (0.07 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2822 (7.31, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.302, support = 0.0193, residual support = 0.0193: QD PHE 60 - HG LEU 67 9.56 +/- 0.74 19.494% * 5.4059% (0.18 0.02 0.02) = 36.928% kept QE PHE 95 - HG LEU 67 11.11 +/- 1.08 8.057% * 11.5851% (0.38 0.02 0.02) = 32.706% kept HE3 TRP 27 - HG LEU 67 15.63 +/- 0.89 1.001% * 26.7757% (0.87 0.02 0.02) = 9.390% kept QE PHE 95 - QG LYS+ 66 9.05 +/- 0.55 24.960% * 0.8918% (0.03 0.02 0.02) = 7.800% kept QD PHE 60 - QG LYS+ 66 8.27 +/- 0.39 42.146% * 0.4162% (0.01 0.02 0.02) = 6.146% kept QD PHE 55 - HG LEU 67 17.96 +/- 1.39 0.428% * 24.7171% (0.80 0.02 0.02) = 3.708% kept QD PHE 55 - QG LYS+ 66 12.83 +/- 0.60 3.071% * 1.9027% (0.06 0.02 0.02) = 2.048% HN THR 23 - HG LEU 67 20.90 +/- 1.17 0.177% * 10.5293% (0.34 0.02 0.02) = 0.655% HE3 TRP 27 - QG LYS+ 66 17.78 +/- 0.26 0.423% * 2.0612% (0.07 0.02 0.02) = 0.306% HN LYS+ 81 - HG LEU 67 25.26 +/- 0.72 0.053% * 13.8391% (0.45 0.02 0.02) = 0.255% HN THR 23 - QG LYS+ 66 21.60 +/- 0.33 0.131% * 0.8106% (0.03 0.02 0.02) = 0.037% HN LYS+ 81 - QG LYS+ 66 24.68 +/- 0.55 0.059% * 1.0653% (0.03 0.02 0.02) = 0.022% Distance limit 3.78 A violated in 20 structures by 3.40 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 = 60.5: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.959% * 89.2317% (0.29 2.81 60.46) = 99.999% kept HG2 PRO 68 - HB3 LEU 67 6.68 +/- 0.14 0.033% * 1.9002% (0.87 0.02 17.23) = 0.001% T HB ILE 19 - HB3 LEU 67 11.14 +/- 0.83 0.002% * 1.7855% (0.82 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LEU 67 9.92 +/- 1.16 0.004% * 0.5723% (0.26 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LEU 67 11.04 +/- 1.16 0.002% * 0.5723% (0.26 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 67 16.06 +/- 0.86 0.000% * 1.6482% (0.76 0.02 0.02) = 0.000% HB2 LEU 115 - HB3 LEU 67 16.07 +/- 0.75 0.000% * 1.4139% (0.65 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 67 16.59 +/- 0.82 0.000% * 1.4947% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 LEU 67 20.36 +/- 0.82 0.000% * 0.4583% (0.21 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LEU 67 23.29 +/- 0.73 0.000% * 0.9229% (0.42 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 2824 (5.03, 1.43, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 0.02, residual support = 0.02: HA ASP- 76 - HB3 LEU 67 19.03 +/- 0.72 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.66 A violated in 20 structures by 15.38 A, eliminated. Peak unassigned. Peak 2825 (7.36, 1.43, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.59, residual support = 60.5: O HN LEU 67 - HB3 LEU 67 3.45 +/- 0.51 99.872% * 97.6214% (0.54 4.59 60.46) = 100.000% kept QE PHE 95 - HB3 LEU 67 11.06 +/- 0.73 0.112% * 0.1487% (0.19 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 18.21 +/- 0.86 0.006% * 0.6519% (0.82 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 LEU 67 18.51 +/- 1.00 0.005% * 0.7366% (0.93 0.02 0.02) = 0.000% HN THR 23 - HB3 LEU 67 19.72 +/- 0.69 0.003% * 0.1673% (0.21 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 25.12 +/- 0.68 0.001% * 0.6740% (0.85 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2826 (5.01, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.382, support = 5.08, residual support = 60.5: O HA LEU 67 - HB2 LEU 67 2.85 +/- 0.28 99.998% * 99.3549% (0.38 5.08 60.46) = 100.000% kept HA ASP- 76 - HB2 LEU 67 18.14 +/- 0.38 0.002% * 0.6451% (0.63 0.02 0.02) = 0.000% Distance limit 3.78 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 = 35.6: QE PHE 72 - HB2 LEU 67 2.25 +/- 0.36 99.972% * 99.0302% (0.58 3.07 35.63) = 100.000% kept QD PHE 95 - HB2 LEU 67 9.68 +/- 0.66 0.027% * 0.2483% (0.22 0.02 0.02) = 0.000% HN ALA 47 - HB2 LEU 67 18.63 +/- 0.44 0.000% * 0.7215% (0.65 0.02 0.02) = 0.000% Distance limit 3.72 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 = 5.07, residual support = 60.5: O HN LEU 67 - HB2 LEU 67 2.63 +/- 0.32 99.948% * 98.4525% (0.70 5.07 60.46) = 100.000% kept QE PHE 95 - HB2 LEU 67 9.99 +/- 0.62 0.042% * 0.2442% (0.44 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 17.93 +/- 0.75 0.001% * 0.3363% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 67 14.23 +/- 0.27 0.005% * 0.0705% (0.13 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 19.35 +/- 0.35 0.001% * 0.2605% (0.47 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 18.81 +/- 0.88 0.001% * 0.1655% (0.30 0.02 0.02) = 0.000% QD PHE 55 - HB2 LEU 67 17.23 +/- 0.70 0.001% * 0.0896% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 24.02 +/- 0.53 0.000% * 0.3809% (0.69 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 35.6: T HZ PHE 72 - HB2 LEU 67 2.50 +/- 0.41 99.997% * 99.8798% (0.63 2.96 35.63) = 100.000% kept HZ2 TRP 27 - HB2 LEU 67 14.86 +/- 0.65 0.003% * 0.1202% (0.11 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.551, support = 4.02, residual support = 64.5: O T HA VAL 24 - HB VAL 24 2.74 +/- 0.32 87.620% * 77.2906% (0.57 3.97 65.60) = 96.273% kept O HD2 PRO 68 - HB2 PRO 68 3.89 +/- 0.08 12.376% * 21.1854% (0.11 5.47 34.64) = 3.727% kept HA LYS+ 38 - HB2 PRO 68 15.78 +/- 1.26 0.004% * 0.5416% (0.79 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.73 +/- 0.57 0.001% * 0.4412% (0.64 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 24.35 +/- 0.72 0.000% * 0.4782% (0.70 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.31 +/- 0.90 0.000% * 0.0631% (0.09 0.02 0.02) = 0.000% Distance limit 3.27 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 = 3.37, residual support = 65.6: O T QG1 VAL 24 - HB VAL 24 2.11 +/- 0.01 99.991% * 95.0633% (0.63 3.37 65.60) = 100.000% kept HB3 LEU 31 - HB VAL 24 12.11 +/- 0.42 0.003% * 0.4197% (0.47 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.61 +/- 0.27 0.004% * 0.1209% (0.13 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 15.52 +/- 1.03 0.001% * 0.4852% (0.54 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 17.12 +/- 0.74 0.000% * 0.4549% (0.51 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.24 +/- 1.37 0.001% * 0.1484% (0.17 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 18.91 +/- 0.87 0.000% * 0.5152% (0.57 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.81 +/- 0.82 0.000% * 0.3706% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 22.92 +/- 1.84 0.000% * 0.7352% (0.82 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 22.67 +/- 0.70 0.000% * 0.6924% (0.77 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 26.34 +/- 0.84 0.000% * 0.3953% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 29.67 +/- 1.41 0.000% * 0.5989% (0.67 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2834 (8.80, 2.11, 31.99 ppm): 8 chemical-shift based assignments, quality = 0.32, support = 5.96, residual support = 34.1: HN GLU- 25 - HB VAL 24 3.19 +/- 0.69 64.154% * 45.1534% (0.31 5.85 38.61) = 61.587% kept O HN ASN 69 - HB2 PRO 68 3.69 +/- 0.50 33.822% * 53.4017% (0.34 6.15 26.82) = 38.399% kept HN ASN 28 - HB VAL 24 5.79 +/- 0.15 2.008% * 0.3324% (0.66 0.02 12.45) = 0.014% HN ASP- 44 - HB VAL 24 14.54 +/- 0.81 0.011% * 0.1676% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 15.81 +/- 0.64 0.005% * 0.2058% (0.41 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 22.40 +/- 0.56 0.001% * 0.4080% (0.81 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 26.12 +/- 0.84 0.000% * 0.1895% (0.37 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.97 +/- 0.44 0.000% * 0.1416% (0.28 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 2835 (9.23, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 4.68, residual support = 65.6: O HN VAL 24 - HB VAL 24 2.43 +/- 0.22 100.000% * 99.4784% (0.33 4.68 65.60) = 100.000% kept HN VAL 24 - HB2 PRO 68 26.25 +/- 0.85 0.000% * 0.5216% (0.41 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2836 (3.34, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 2.96, residual support = 34.6: O HD3 PRO 68 - HG2 PRO 68 2.36 +/- 0.18 99.998% * 96.7973% (0.57 2.96 34.64) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 15.57 +/- 0.73 0.001% * 0.3806% (0.33 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 20.19 +/- 0.57 0.000% * 0.5975% (0.52 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 PRO 68 21.97 +/- 0.83 0.000% * 0.7664% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 24.19 +/- 1.72 0.000% * 0.7801% (0.69 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 24.87 +/- 0.57 0.000% * 0.6782% (0.60 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2837 (3.75, 1.98, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.96, residual support = 34.6: O HD2 PRO 68 - HG2 PRO 68 2.81 +/- 0.17 99.971% * 98.8008% (0.63 2.96 34.64) = 100.000% kept HA ALA 61 - HG2 PRO 68 11.60 +/- 1.06 0.024% * 0.5519% (0.52 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 68 16.79 +/- 1.67 0.003% * 0.1114% (0.11 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 PRO 68 17.66 +/- 0.67 0.002% * 0.0977% (0.09 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 25.27 +/- 0.54 0.000% * 0.4381% (0.42 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.686, support = 4.68, residual support = 68.1: O HD3 PRO 68 - HG3 PRO 68 2.85 +/- 0.18 47.639% * 73.5905% (0.84 4.63 34.64) = 73.685% kept O T HD2 ARG+ 54 - HG2 ARG+ 54 2.82 +/- 0.21 51.201% * 24.4505% (0.27 4.82 161.66) = 26.312% kept HB3 CYS 53 - HG2 ARG+ 54 5.78 +/- 0.26 0.688% * 0.0996% (0.26 0.02 30.67) = 0.001% QB PHE 55 - HG2 ARG+ 54 6.25 +/- 0.16 0.422% * 0.0776% (0.20 0.02 2.29) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 9.39 +/- 0.44 0.037% * 0.0881% (0.23 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 11.54 +/- 0.57 0.011% * 0.0494% (0.13 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.48 +/- 0.85 0.001% * 0.1853% (0.49 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 21.14 +/- 0.56 0.000% * 0.2909% (0.76 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 22.88 +/- 0.73 0.000% * 0.3731% (0.98 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 25.44 +/- 1.48 0.000% * 0.3798% (1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 25.60 +/- 0.70 0.000% * 0.3302% (0.87 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 22.75 +/- 0.96 0.000% * 0.0848% (0.22 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2839 (3.75, 1.86, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.63, residual support = 34.6: O HD2 PRO 68 - HG3 PRO 68 2.36 +/- 0.18 99.913% * 98.9120% (0.92 4.63 34.64) = 100.000% kept HA ALA 61 - HG3 PRO 68 12.62 +/- 0.72 0.005% * 0.3539% (0.76 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 ARG+ 54 7.99 +/- 0.34 0.075% * 0.0167% (0.04 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 12.96 +/- 0.76 0.004% * 0.0944% (0.20 0.02 0.02) = 0.000% T HA LYS+ 38 - HG3 PRO 68 15.56 +/- 1.52 0.002% * 0.0714% (0.15 0.02 0.02) = 0.000% HD3 PRO 58 - HG3 PRO 68 18.76 +/- 0.56 0.000% * 0.0627% (0.14 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 25.06 +/- 0.55 0.000% * 0.2808% (0.61 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 23.88 +/- 0.92 0.000% * 0.1141% (0.25 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 24.26 +/- 0.86 0.000% * 0.0749% (0.16 0.02 0.02) = 0.000% T HA LYS+ 38 - HG2 ARG+ 54 32.06 +/- 0.69 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2840 (3.33, 3.75, 50.60 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 34.6: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 98.891% * 98.0397% (0.98 5.00 34.64) = 100.000% kept HB2 PHE 59 - HD3 PRO 58 3.97 +/- 0.29 0.811% * 0.0279% (0.07 0.02 37.72) = 0.000% QB PHE 55 - HD3 PRO 58 4.75 +/- 0.21 0.260% * 0.0301% (0.08 0.02 0.02) = 0.000% HB3 CYS 53 - HD3 PRO 58 7.43 +/- 0.60 0.021% * 0.0252% (0.06 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD3 PRO 58 8.05 +/- 0.84 0.013% * 0.0231% (0.06 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 68 14.76 +/- 0.80 0.000% * 0.3695% (0.92 0.02 0.02) = 0.000% T HD3 PRO 93 - HD3 PRO 58 10.08 +/- 0.39 0.003% * 0.0291% (0.07 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 19.73 +/- 0.48 0.000% * 0.3993% (1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 68 21.33 +/- 0.80 0.000% * 0.3343% (0.84 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 23.84 +/- 0.72 0.000% * 0.3863% (0.97 0.02 0.02) = 0.000% T HD3 PRO 68 - HD3 PRO 58 16.13 +/- 0.52 0.000% * 0.0296% (0.07 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 24.21 +/- 1.29 0.000% * 0.3059% (0.76 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 2841 (3.75, 3.33, 50.60 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.0, residual support = 34.6: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.994% * 99.0831% (0.92 5.00 34.64) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.29 +/- 0.63 0.003% * 0.3282% (0.76 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 93 10.08 +/- 0.39 0.003% * 0.0107% (0.02 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 14.76 +/- 0.29 0.000% * 0.0603% (0.14 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 68 16.03 +/- 0.99 0.000% * 0.0663% (0.15 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 68 16.13 +/- 0.52 0.000% * 0.0581% (0.14 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 24.01 +/- 0.46 0.000% * 0.2605% (0.61 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 19.05 +/- 0.60 0.000% * 0.0478% (0.11 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 23.84 +/- 0.72 0.000% * 0.0728% (0.17 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 93 27.92 +/- 0.39 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 2844 (5.01, 3.33, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 17.2: O HA LEU 67 - HD3 PRO 68 2.41 +/- 0.21 99.972% * 99.0668% (0.53 4.53 17.23) = 100.000% kept HA ASP- 76 - HD3 PRO 93 9.72 +/- 0.66 0.028% * 0.1323% (0.16 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 21.92 +/- 0.47 0.000% * 0.7207% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 22.04 +/- 0.43 0.000% * 0.0803% (0.10 0.02 0.02) = 0.000% Distance limit 3.26 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 = 17.2: O HA LEU 67 - HD2 PRO 68 2.29 +/- 0.09 99.997% * 99.1906% (0.53 4.53 17.23) = 100.000% kept HA ASP- 76 - HD2 PRO 68 22.32 +/- 0.75 0.000% * 0.7219% (0.87 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 58 14.61 +/- 0.50 0.002% * 0.0545% (0.07 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 58 15.70 +/- 0.40 0.001% * 0.0330% (0.04 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2846 (7.70, 2.90, 37.49 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 3.63, residual support = 61.5: O HD21 ASN 69 - HB2 ASN 69 2.50 +/- 0.15 99.980% * 97.7644% (0.65 3.63 61.49) = 100.000% kept HN GLN 17 - HB2 ASN 69 10.80 +/- 1.03 0.018% * 0.6950% (0.84 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASN 69 17.04 +/- 0.51 0.001% * 0.2568% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 ASN 69 21.36 +/- 0.83 0.000% * 0.5047% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 25.70 +/- 0.78 0.000% * 0.5716% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASN 69 28.42 +/- 0.79 0.000% * 0.2075% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2847 (8.82, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.44, residual support = 61.5: O HN ASN 69 - HB2 ASN 69 3.33 +/- 0.41 99.980% * 99.7851% (0.97 5.44 61.49) = 100.000% kept HN GLY 101 - HB2 ASN 69 15.16 +/- 1.11 0.018% * 0.0586% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASN 69 20.76 +/- 0.81 0.002% * 0.1563% (0.41 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.01 A, kept. Peak 2848 (7.69, 2.81, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.6, residual support = 61.5: O HD21 ASN 69 - HB3 ASN 69 3.55 +/- 0.01 99.843% * 98.7942% (0.99 3.60 61.49) = 99.999% kept HN GLN 17 - HB3 ASN 69 10.72 +/- 1.01 0.154% * 0.5432% (0.98 0.02 0.02) = 0.001% HN TRP 87 - HB3 ASN 69 25.69 +/- 0.57 0.001% * 0.5529% (1.00 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 ASN 69 21.35 +/- 0.63 0.002% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 3.76 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 = 4.93, residual support = 61.5: O HN ASN 69 - HB3 ASN 69 3.38 +/- 0.47 99.980% * 99.7629% (0.97 4.93 61.49) = 100.000% kept HN GLY 101 - HB3 ASN 69 15.18 +/- 0.93 0.018% * 0.0647% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASN 69 20.69 +/- 0.69 0.003% * 0.1724% (0.41 0.02 0.02) = 0.000% Distance limit 3.79 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 3.64 +/- 0.12 99.222% * 90.6698% (0.20 3.40 61.49) = 99.992% kept HN GLN 17 - HA ASN 69 8.52 +/- 0.96 0.755% * 0.9206% (0.34 0.02 0.02) = 0.008% HN ALA 61 - HA ASN 69 15.77 +/- 0.21 0.015% * 2.1611% (0.80 0.02 0.02) = 0.000% HE3 TRP 87 - HA ASN 69 20.90 +/- 0.46 0.003% * 2.6750% (0.99 0.02 0.02) = 0.000% HN TRP 27 - HA ASN 69 19.68 +/- 0.32 0.004% * 1.0129% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HA ASN 69 27.48 +/- 0.58 0.001% * 1.9598% (0.73 0.02 0.02) = 0.000% HN TRP 87 - HA ASN 69 24.95 +/- 0.44 0.001% * 0.6009% (0.22 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.01 A, kept. Peak 2851 (6.35, 4.68, 53.57 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ3 TRP 27 - HA ASN 69 14.18 +/- 0.48 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.59 A violated in 20 structures by 10.59 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.273, support = 0.0192, residual support = 0.0192: QG2 THR 77 - HA SER 48 5.82 +/- 0.51 69.832% * 3.9121% (0.23 0.02 0.02) = 62.854% kept HG2 LYS+ 99 - HA VAL 70 7.79 +/- 0.43 13.134% * 7.1226% (0.41 0.02 0.02) = 21.522% kept QG2 THR 77 - HB2 SER 82 10.43 +/- 0.49 2.375% * 8.3214% (0.48 0.02 0.02) = 4.547% kept QG2 THR 23 - HB2 SER 82 8.27 +/- 0.51 9.626% * 1.8692% (0.11 0.02 0.02) = 4.140% kept HG2 LYS+ 38 - HA VAL 70 11.21 +/- 0.53 1.506% * 9.1152% (0.53 0.02 0.02) = 3.159% kept T QB ALA 88 - HB2 SER 82 11.31 +/- 0.10 1.317% * 7.2826% (0.42 0.02 0.02) = 2.207% HB2 LEU 31 - HA VAL 70 12.72 +/- 0.72 0.706% * 2.6732% (0.15 0.02 0.02) = 0.434% QG2 THR 77 - HA VAL 70 17.55 +/- 0.26 0.096% * 17.1719% (0.99 0.02 0.02) = 0.378% QB ALA 88 - HA VAL 70 18.64 +/- 0.32 0.066% * 15.0284% (0.87 0.02 0.02) = 0.230% T QB ALA 88 - HA SER 48 14.75 +/- 1.06 0.276% * 3.4238% (0.20 0.02 0.02) = 0.217% QG2 THR 23 - HA SER 48 13.13 +/- 0.68 0.600% * 0.8787% (0.05 0.02 0.02) = 0.121% HB2 LEU 31 - HB2 SER 82 14.92 +/- 0.78 0.255% * 1.2954% (0.07 0.02 0.02) = 0.076% QG2 THR 23 - HA VAL 70 18.54 +/- 0.31 0.068% * 3.8572% (0.22 0.02 0.02) = 0.061% HG2 LYS+ 111 - HA VAL 70 23.98 +/- 0.52 0.015% * 3.4286% (0.20 0.02 0.02) = 0.012% HG2 LYS+ 111 - HA SER 48 18.81 +/- 0.81 0.062% * 0.7811% (0.05 0.02 0.02) = 0.011% HG2 LYS+ 99 - HB2 SER 82 24.87 +/- 0.67 0.012% * 3.4516% (0.20 0.02 0.02) = 0.009% HG2 LYS+ 38 - HB2 SER 82 25.95 +/- 1.00 0.009% * 4.4171% (0.25 0.02 0.02) = 0.009% HG2 LYS+ 111 - HB2 SER 82 24.12 +/- 0.73 0.014% * 1.6615% (0.10 0.02 0.02) = 0.005% HB2 LEU 31 - HA SER 48 22.46 +/- 0.73 0.022% * 0.6090% (0.04 0.02 0.02) = 0.003% HG2 LYS+ 99 - HA SER 48 28.18 +/- 0.42 0.006% * 1.6227% (0.09 0.02 0.02) = 0.002% HG2 LYS+ 38 - HA SER 48 31.85 +/- 0.53 0.003% * 2.0766% (0.12 0.02 0.02) = 0.001% Distance limit 3.52 A violated in 20 structures by 1.97 A, eliminated. Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.16, residual support = 33.5: O HN LEU 71 - HA VAL 70 2.26 +/- 0.02 99.990% * 99.0667% (0.87 5.16 33.45) = 100.000% kept HN THR 26 - HB2 SER 82 10.87 +/- 0.74 0.009% * 0.0534% (0.12 0.02 0.02) = 0.000% HN THR 26 - HA VAL 70 18.58 +/- 0.36 0.000% * 0.1103% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 22.15 +/- 0.41 0.000% * 0.2153% (0.49 0.02 0.02) = 0.000% HN LEU 71 - HB2 SER 82 22.71 +/- 0.71 0.000% * 0.1859% (0.42 0.02 0.02) = 0.000% HN GLN 116 - HA VAL 70 20.00 +/- 0.46 0.000% * 0.0599% (0.14 0.02 0.02) = 0.000% HN THR 26 - HA SER 48 18.25 +/- 0.63 0.000% * 0.0251% (0.06 0.02 0.02) = 0.000% HN LEU 71 - HA SER 48 23.31 +/- 0.39 0.000% * 0.0874% (0.20 0.02 0.02) = 0.000% HN GLU- 114 - HA SER 48 21.19 +/- 0.43 0.000% * 0.0490% (0.11 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 26.93 +/- 0.45 0.000% * 0.1043% (0.24 0.02 0.02) = 0.000% HN GLN 116 - HA SER 48 21.60 +/- 0.42 0.000% * 0.0136% (0.03 0.02 0.02) = 0.000% HN GLN 116 - HB2 SER 82 28.38 +/- 0.45 0.000% * 0.0290% (0.07 0.02 0.02) = 0.000% Distance limit 2.93 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 = 0.748, support = 3.65, residual support = 41.7: T HZ PHE 72 - HB VAL 70 3.68 +/- 0.55 40.936% * 71.2720% (1.00 3.30 41.73) = 63.683% kept QD PHE 72 - HB VAL 70 3.49 +/- 0.69 58.313% * 28.5330% (0.31 4.27 41.73) = 36.317% kept QD PHE 72 - QG GLN 17 7.24 +/- 0.38 0.648% * 0.0248% (0.06 0.02 0.02) = 0.000% T HZ PHE 72 - QG GLN 17 10.58 +/- 0.43 0.075% * 0.0803% (0.19 0.02 0.02) = 0.000% QE PHE 45 - HB VAL 70 13.25 +/- 0.47 0.016% * 0.0759% (0.18 0.02 0.02) = 0.000% QE PHE 45 - QG GLN 17 14.28 +/- 0.63 0.011% * 0.0141% (0.03 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 2855 (7.00, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 4.09, residual support = 41.7: QE PHE 72 - HB VAL 70 2.08 +/- 0.59 99.901% * 98.8683% (0.73 4.09 41.73) = 100.000% kept QE PHE 72 - QG GLN 17 8.70 +/- 0.37 0.071% * 0.0897% (0.13 0.02 0.02) = 0.000% QD PHE 95 - HB VAL 70 10.52 +/- 0.40 0.020% * 0.2496% (0.38 0.02 0.02) = 0.000% QD PHE 95 - QG GLN 17 13.15 +/- 0.34 0.006% * 0.0464% (0.07 0.02 0.02) = 0.000% HN ALA 47 - HB VAL 70 19.68 +/- 0.58 0.000% * 0.6292% (0.95 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 16.21 +/- 0.82 0.002% * 0.1169% (0.18 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 1 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 = 84.5: O HN VAL 70 - HB VAL 70 2.61 +/- 0.25 99.937% * 99.7139% (0.76 4.63 84.48) = 100.000% kept HN VAL 70 - QG GLN 17 9.58 +/- 0.78 0.061% * 0.0800% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HB VAL 70 21.70 +/- 0.42 0.000% * 0.1739% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - QG GLN 17 17.21 +/- 0.79 0.001% * 0.0323% (0.06 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 1 structures by 0.02 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.29, residual support = 84.5: HN VAL 70 - QG1 VAL 70 2.33 +/- 0.38 99.997% * 98.4247% (0.28 5.29 84.48) = 100.000% kept HN THR 94 - QG1 VAL 70 14.34 +/- 0.50 0.003% * 0.5027% (0.38 0.02 0.02) = 0.000% HN GLU- 79 - QG1 VAL 70 19.46 +/- 0.55 0.000% * 1.0725% (0.80 0.02 0.02) = 0.000% Distance limit 3.35 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 = 1.27, residual support = 1.25: HN VAL 42 - QG2 VAL 70 2.99 +/- 0.33 97.678% * 96.2193% (0.35 1.27 1.25) = 99.959% kept HN LEU 73 - QG2 VAL 70 5.97 +/- 0.26 1.850% * 1.5173% (0.35 0.02 0.02) = 0.030% HN ILE 19 - QG2 VAL 70 7.54 +/- 0.35 0.472% * 2.2635% (0.52 0.02 0.02) = 0.011% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2860 (1.46, 0.19, 22.28 ppm): 11 chemical-shift based assignments, quality = 0.395, support = 3.71, residual support = 32.0: T HG LEU 40 - QG2 VAL 70 3.08 +/- 0.87 35.422% * 66.4799% (0.54 3.48 32.02) = 55.367% kept T HB3 LEU 40 - QG2 VAL 70 2.41 +/- 0.76 60.478% * 31.3779% (0.22 3.99 32.02) = 44.618% kept HB3 LEU 67 - QG2 VAL 70 3.62 +/- 0.93 3.254% * 0.1064% (0.15 0.02 0.12) = 0.008% HG LEU 67 - QG2 VAL 70 4.69 +/- 0.84 0.645% * 0.3795% (0.53 0.02 0.12) = 0.006% T HG LEU 73 - QG2 VAL 70 6.39 +/- 0.24 0.139% * 0.2477% (0.35 0.02 0.02) = 0.001% QG LYS+ 66 - QG2 VAL 70 8.35 +/- 0.28 0.032% * 0.1716% (0.24 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 70 11.04 +/- 0.42 0.007% * 0.2477% (0.35 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 11.98 +/- 0.94 0.005% * 0.2926% (0.41 0.02 0.02) = 0.000% T HB3 LEU 115 - QG2 VAL 70 12.46 +/- 0.72 0.003% * 0.3820% (0.54 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 70 9.50 +/- 0.30 0.013% * 0.0670% (0.09 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 13.47 +/- 1.17 0.002% * 0.2477% (0.35 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.405, support = 4.3, residual support = 41.7: T QD PHE 72 - QG2 VAL 70 2.94 +/- 0.53 66.922% * 54.0388% (0.43 4.24 41.73) = 70.529% kept T HZ PHE 72 - QG2 VAL 70 3.46 +/- 0.43 33.018% * 45.7680% (0.35 4.44 41.73) = 29.471% kept QE PHE 45 - QG2 VAL 70 9.80 +/- 0.28 0.060% * 0.1932% (0.33 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2862 (6.99, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.536, support = 4.44, residual support = 41.7: QE PHE 72 - QG2 VAL 70 2.30 +/- 0.53 99.989% * 99.6110% (0.54 4.44 41.73) = 100.000% kept HD22 ASN 28 - QG2 VAL 70 12.35 +/- 0.38 0.009% * 0.1530% (0.18 0.02 0.02) = 0.000% HN ALA 47 - QG2 VAL 70 16.01 +/- 0.29 0.002% * 0.2360% (0.28 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2863 (8.16, 0.19, 22.28 ppm): 5 chemical-shift based assignments, quality = 0.507, support = 6.44, residual support = 33.5: HN LEU 71 - QG2 VAL 70 2.30 +/- 0.09 99.982% * 99.3852% (0.51 6.44 33.45) = 100.000% kept HN PHE 60 - QG2 VAL 70 10.65 +/- 0.40 0.011% * 0.0441% (0.07 0.02 0.02) = 0.000% HN THR 118 - QG2 VAL 70 12.30 +/- 0.42 0.004% * 0.0907% (0.15 0.02 0.02) = 0.000% HN GLN 116 - QG2 VAL 70 14.46 +/- 0.44 0.002% * 0.1716% (0.28 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 16.08 +/- 0.36 0.001% * 0.3085% (0.51 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2864 (6.70, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.716, support = 2.54, residual support = 41.7: T HZ PHE 72 - QG1 VAL 70 3.90 +/- 0.78 67.616% * 36.9320% (0.65 2.18 41.73) = 55.212% kept QD PHE 72 - QG1 VAL 70 4.52 +/- 0.54 32.282% * 62.7500% (0.80 2.99 41.73) = 44.787% kept QE PHE 45 - QG1 VAL 70 11.90 +/- 0.34 0.102% * 0.3180% (0.61 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 1 structures by 0.08 A, kept. Peak 2865 (4.88, 1.80, 44.15 ppm): 4 chemical-shift based assignments, quality = 0.921, support = 0.02, residual support = 0.749: HA VAL 41 - HB2 LEU 71 4.55 +/- 0.79 99.730% * 38.1801% (0.92 0.02 0.75) = 99.804% kept HA HIS 122 - HB2 LEU 71 14.58 +/- 0.72 0.138% * 39.9153% (0.97 0.02 0.02) = 0.144% HA PHE 45 - HB2 LEU 71 14.38 +/- 0.77 0.123% * 15.5229% (0.38 0.02 0.02) = 0.050% HA MET 92 - HB2 LEU 71 22.73 +/- 0.96 0.009% * 6.3817% (0.15 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 15 structures by 0.90 A, eliminated. Peak unassigned. Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.3, residual support = 137.6: O HN LEU 71 - HB2 LEU 71 2.89 +/- 0.10 99.995% * 99.3717% (0.95 6.30 137.55) = 100.000% kept HN PHE 60 - HB2 LEU 71 15.98 +/- 0.53 0.004% * 0.0451% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB2 LEU 71 23.79 +/- 0.73 0.000% * 0.3153% (0.95 0.02 0.02) = 0.000% HN THR 118 - HB2 LEU 71 19.90 +/- 0.68 0.001% * 0.0927% (0.28 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 22.14 +/- 0.69 0.001% * 0.1753% (0.53 0.02 0.02) = 0.000% Distance limit 3.37 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 = 6.22, residual support = 137.6: O HN LEU 71 - HB3 LEU 71 2.26 +/- 0.06 99.999% * 99.3636% (0.95 6.22 137.55) = 100.000% kept HN PHE 60 - HB3 LEU 71 16.24 +/- 0.44 0.001% * 0.0457% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 71 23.85 +/- 0.49 0.000% * 0.3193% (0.95 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 71 19.79 +/- 0.54 0.000% * 0.0939% (0.28 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 22.14 +/- 0.50 0.000% * 0.1776% (0.53 0.02 0.02) = 0.000% Distance limit 3.80 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 = 137.6: O HB2 LEU 71 - HG LEU 71 2.46 +/- 0.07 98.930% * 97.5076% (0.97 4.94 137.55) = 99.999% kept HB VAL 41 - HG LEU 71 7.37 +/- 1.56 0.384% * 0.1989% (0.49 0.02 0.75) = 0.001% HB2 LEU 71 - HG13 ILE 19 7.12 +/- 1.05 0.255% * 0.0565% (0.14 0.02 0.02) = 0.000% HB3 GLN 17 - HG13 ILE 19 7.03 +/- 1.17 0.361% * 0.0285% (0.07 0.02 0.02) = 0.000% HB3 GLN 17 - HG LEU 71 9.84 +/- 1.10 0.033% * 0.1989% (0.49 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 12.67 +/- 0.41 0.005% * 0.4006% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 12.80 +/- 0.39 0.005% * 0.2807% (0.69 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 15.88 +/- 0.94 0.002% * 0.4086% (1.00 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 11.71 +/- 1.67 0.013% * 0.0285% (0.07 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 12.64 +/- 0.68 0.006% * 0.0574% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 71 14.91 +/- 0.79 0.002% * 0.1394% (0.34 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 20.82 +/- 0.61 0.000% * 0.3772% (0.92 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 14.33 +/- 0.27 0.003% * 0.0402% (0.10 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 19.89 +/- 1.06 0.000% * 0.0586% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 71 20.44 +/- 1.14 0.000% * 0.0631% (0.15 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 20.86 +/- 0.63 0.000% * 0.0541% (0.13 0.02 0.02) = 0.000% HG12 ILE 103 - HG13 ILE 19 18.63 +/- 0.97 0.001% * 0.0200% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 71 24.75 +/- 0.50 0.000% * 0.0631% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 19 22.80 +/- 0.97 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 19 24.20 +/- 0.52 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.29 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 = 6.72, residual support = 137.6: HN LEU 71 - QD2 LEU 71 3.63 +/- 0.17 99.844% * 99.7018% (0.87 6.72 137.55) = 100.000% kept HN THR 26 - QD2 LEU 71 11.35 +/- 1.20 0.147% * 0.0853% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - QD2 LEU 71 20.28 +/- 1.19 0.004% * 0.1666% (0.49 0.02 0.02) = 0.000% HN GLN 116 - QD2 LEU 71 18.81 +/- 0.94 0.005% * 0.0463% (0.14 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2874 (9.37, 0.96, 23.45 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.29, residual support = 19.8: HN PHE 72 - QD2 LEU 71 3.16 +/- 0.13 99.941% * 99.5667% (0.73 5.29 19.75) = 100.000% kept HN LEU 104 - QD2 LEU 71 12.01 +/- 1.59 0.059% * 0.4333% (0.84 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2875 (8.96, 5.27, 56.60 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 4.97, residual support = 31.7: O HN LEU 73 - HA PHE 72 2.29 +/- 0.05 84.153% * 79.9058% (0.61 5.13 32.80) = 95.876% kept HN VAL 42 - HA PHE 72 3.20 +/- 0.40 14.667% * 19.7144% (0.61 1.27 5.82) = 4.123% kept HN ILE 19 - HA PHE 72 4.72 +/- 0.24 1.178% * 0.0682% (0.13 0.02 0.02) = 0.001% HN LYS+ 106 - HA PHE 72 13.85 +/- 0.33 0.002% * 0.3116% (0.61 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 2876 (9.35, 5.27, 56.60 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 5.14, residual support = 84.0: O HN PHE 72 - HA PHE 72 2.93 +/- 0.01 99.977% * 99.9167% (0.71 5.14 84.03) = 100.000% kept HN LEU 104 - HA PHE 72 11.86 +/- 0.37 0.023% * 0.0833% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2877 (1.43, 5.27, 56.60 ppm): 12 chemical-shift based assignments, quality = 0.372, support = 2.51, residual support = 32.8: HG LEU 73 - HA PHE 72 3.71 +/- 0.14 94.059% * 89.0571% (0.37 2.51 32.80) = 99.919% kept HB3 LEU 67 - HA PHE 72 7.19 +/- 0.71 2.286% * 1.2635% (0.66 0.02 35.63) = 0.034% HG12 ILE 19 - HA PHE 72 7.31 +/- 0.61 1.836% * 1.4057% (0.74 0.02 0.02) = 0.031% QB ALA 61 - HA PHE 72 9.69 +/- 0.37 0.307% * 1.4057% (0.74 0.02 0.02) = 0.005% HB3 LYS+ 74 - HA PHE 72 8.57 +/- 0.33 0.666% * 0.5988% (0.31 0.02 0.02) = 0.005% QB LEU 98 - HA PHE 72 8.84 +/- 0.49 0.573% * 0.2883% (0.15 0.02 0.02) = 0.002% QG LYS+ 66 - HA PHE 72 11.25 +/- 0.23 0.123% * 1.0006% (0.52 0.02 0.15) = 0.001% HG LEU 80 - HA PHE 72 13.10 +/- 0.98 0.055% * 1.4534% (0.76 0.02 0.02) = 0.001% HB2 LEU 80 - HA PHE 72 13.72 +/- 0.99 0.042% * 0.8835% (0.46 0.02 0.02) = 0.000% QB ALA 110 - HA PHE 72 14.68 +/- 0.35 0.025% * 1.4437% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 72 15.89 +/- 0.92 0.017% * 0.6530% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA PHE 72 16.88 +/- 1.07 0.012% * 0.5467% (0.29 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 8 structures by 0.22 A, eliminated. Peak unassigned. Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.804, support = 0.0196, residual support = 32.2: QD2 LEU 73 - HB2 PHE 72 4.02 +/- 0.13 93.021% * 25.5964% (0.82 0.02 32.80) = 98.151% kept QG1 VAL 43 - HB2 PHE 72 6.65 +/- 0.66 5.748% * 5.1678% (0.17 0.02 0.02) = 1.225% QG1 VAL 41 - HB2 PHE 72 8.75 +/- 0.32 0.934% * 8.9075% (0.28 0.02 0.02) = 0.343% HG LEU 31 - HB2 PHE 72 11.58 +/- 1.05 0.201% * 23.4194% (0.75 0.02 0.02) = 0.194% QD1 ILE 56 - HB2 PHE 72 13.27 +/- 0.67 0.074% * 25.2013% (0.81 0.02 0.02) = 0.077% HG3 LYS+ 121 - HB2 PHE 72 16.33 +/- 0.63 0.021% * 11.7075% (0.37 0.02 0.02) = 0.010% Distance limit 3.70 A violated in 13 structures by 0.32 A, eliminated. Peak unassigned. Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.61, residual support = 41.2: T QB ALA 64 - HB2 PHE 72 2.85 +/- 0.26 99.993% * 99.8661% (0.84 2.61 41.16) = 100.000% kept QB ALA 47 - HB2 PHE 72 14.55 +/- 0.71 0.007% * 0.1339% (0.15 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2880 (0.77, 2.28, 40.30 ppm): 7 chemical-shift based assignments, quality = 0.666, support = 4.93, residual support = 28.5: QD2 LEU 73 - HB3 PHE 72 4.39 +/- 0.25 24.798% * 93.1762% (0.72 5.65 32.80) = 85.365% kept QG2 VAL 18 - HB3 PHE 72 3.53 +/- 0.70 71.060% * 5.5605% (0.33 0.75 3.11) = 14.598% kept QG1 VAL 43 - HB3 PHE 72 6.50 +/- 0.96 3.384% * 0.2396% (0.53 0.02 0.02) = 0.030% QG1 VAL 41 - HB3 PHE 72 8.79 +/- 0.37 0.414% * 0.3164% (0.69 0.02 0.02) = 0.005% HG LEU 31 - HB3 PHE 72 11.57 +/- 1.13 0.092% * 0.3737% (0.82 0.02 0.02) = 0.001% QG2 THR 46 - HB3 PHE 72 10.07 +/- 0.94 0.214% * 0.1098% (0.24 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 PHE 72 13.01 +/- 0.64 0.038% * 0.2237% (0.49 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 4 structures by 0.10 A, kept. Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.9, residual support = 41.2: T QB ALA 64 - HB3 PHE 72 2.87 +/- 0.44 99.975% * 99.7887% (0.63 2.90 41.16) = 100.000% kept QD1 LEU 115 - HB3 PHE 72 12.33 +/- 0.67 0.025% * 0.2113% (0.19 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2882 (4.02, 2.83, 40.30 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 0.75, residual support = 3.1: T HA VAL 18 - HB2 PHE 72 2.67 +/- 0.49 99.582% * 81.3179% (0.47 0.75 3.11) = 99.986% kept HA VAL 70 - HB2 PHE 72 7.58 +/- 0.56 0.250% * 3.7543% (0.82 0.02 41.73) = 0.012% HA1 GLY 16 - HB2 PHE 72 8.17 +/- 0.89 0.141% * 1.0649% (0.23 0.02 0.02) = 0.002% HB2 SER 37 - HB2 PHE 72 13.37 +/- 1.01 0.009% * 2.3231% (0.51 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PHE 72 14.10 +/- 0.61 0.007% * 2.9271% (0.64 0.02 0.02) = 0.000% HA GLN 116 - HB2 PHE 72 17.09 +/- 0.57 0.003% * 3.7543% (0.82 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PHE 72 15.33 +/- 0.36 0.005% * 2.3231% (0.51 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PHE 72 20.87 +/- 0.59 0.001% * 1.8644% (0.41 0.02 0.02) = 0.000% HA SER 48 - HB2 PHE 72 17.80 +/- 0.82 0.002% * 0.6708% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2883 (4.03, 2.28, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 1.52, residual support = 3.1: HA VAL 18 - HB3 PHE 72 2.86 +/- 0.55 99.396% * 78.9117% (0.15 1.52 3.11) = 99.971% kept HA VAL 70 - HB3 PHE 72 7.78 +/- 0.49 0.375% * 3.5916% (0.53 0.02 41.73) = 0.017% HA1 GLY 16 - HB3 PHE 72 8.45 +/- 1.01 0.188% * 4.2999% (0.63 0.02 0.02) = 0.010% HB2 SER 37 - HB3 PHE 72 13.64 +/- 0.73 0.016% * 5.8043% (0.85 0.02 0.02) = 0.001% T HA LYS+ 33 - HB3 PHE 72 14.32 +/- 0.53 0.012% * 1.8277% (0.27 0.02 0.02) = 0.000% HA GLN 116 - HB3 PHE 72 16.88 +/- 0.71 0.005% * 3.5916% (0.53 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PHE 72 15.41 +/- 0.33 0.007% * 1.1719% (0.17 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PHE 72 20.69 +/- 1.05 0.001% * 0.8014% (0.12 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 1 structures by 0.02 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 = 4.64, residual support = 84.0: O T QD PHE 72 - HB3 PHE 72 2.43 +/- 0.16 99.428% * 99.4705% (0.87 4.64 84.03) = 99.999% kept HZ PHE 72 - HB3 PHE 72 5.84 +/- 0.00 0.553% * 0.1327% (0.27 0.02 84.03) = 0.001% T QE PHE 45 - HB3 PHE 72 10.22 +/- 0.78 0.019% * 0.3968% (0.80 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2885 (6.69, 2.83, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.71, residual support = 84.0: O T QD PHE 72 - HB2 PHE 72 2.52 +/- 0.17 99.305% * 99.3387% (0.83 3.71 84.03) = 99.999% kept HZ PHE 72 - HB2 PHE 72 5.84 +/- 0.00 0.676% * 0.1657% (0.26 0.02 84.03) = 0.001% QE PHE 45 - HB2 PHE 72 10.48 +/- 0.69 0.020% * 0.4956% (0.77 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2886 (9.37, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.79, support = 4.34, residual support = 84.0: O HN PHE 72 - HB2 PHE 72 2.76 +/- 0.63 99.988% * 99.7247% (0.79 4.34 84.03) = 100.000% kept HN LEU 104 - HB2 PHE 72 14.09 +/- 0.33 0.012% * 0.2753% (0.47 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2887 (2.03, 5.57, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.853, support = 0.0195, residual support = 4.14: HG3 GLN 30 - HA LEU 73 6.49 +/- 0.99 41.169% * 13.3017% (0.99 0.02 4.56) = 49.161% kept HB2 GLN 30 - HA LEU 73 6.35 +/- 0.54 43.077% * 10.7462% (0.80 0.02 4.56) = 41.556% kept HB2 GLN 17 - HA LEU 73 8.03 +/- 0.44 11.501% * 6.5324% (0.49 0.02 0.02) = 6.744% kept QB GLU- 15 - HA LEU 73 10.29 +/- 0.65 2.721% * 6.5324% (0.49 0.02 0.02) = 1.595% HB3 PRO 68 - HA LEU 73 14.18 +/- 1.32 0.441% * 11.6413% (0.87 0.02 0.02) = 0.461% HB3 GLU- 25 - HA LEU 73 13.89 +/- 0.49 0.400% * 4.1422% (0.31 0.02 0.02) = 0.149% HB2 PRO 93 - HA LEU 73 13.78 +/- 0.54 0.430% * 2.9879% (0.22 0.02 0.02) = 0.115% HB3 GLU- 100 - HA LEU 73 18.57 +/- 0.98 0.074% * 11.6413% (0.87 0.02 0.02) = 0.077% HB ILE 119 - HA LEU 73 18.94 +/- 0.52 0.062% * 10.7462% (0.80 0.02 0.02) = 0.060% HB VAL 108 - HA LEU 73 19.74 +/- 0.81 0.050% * 7.5980% (0.57 0.02 0.02) = 0.034% HB2 ARG+ 54 - HA LEU 73 20.13 +/- 0.72 0.046% * 6.5324% (0.49 0.02 0.02) = 0.027% HB2 LYS+ 111 - HA LEU 73 21.57 +/- 0.38 0.029% * 7.5980% (0.57 0.02 0.02) = 0.020% Distance limit 3.76 A violated in 20 structures by 1.72 A, eliminated. Peak unassigned. Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.93, residual support = 45.4: O HN LYS+ 74 - HA LEU 73 2.39 +/- 0.12 99.980% * 98.8376% (0.69 5.93 45.43) = 100.000% kept HN THR 46 - HA LEU 73 10.09 +/- 0.34 0.019% * 0.1349% (0.28 0.02 0.02) = 0.000% HN MET 11 - HA LEU 73 22.00 +/- 2.02 0.000% * 0.4684% (0.97 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 21.63 +/- 0.36 0.000% * 0.4842% (1.00 0.02 0.02) = 0.000% HN MET 92 - HA LEU 73 18.07 +/- 0.39 0.001% * 0.0749% (0.15 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.689, support = 5.96, residual support = 139.2: O HN LEU 73 - HA LEU 73 2.93 +/- 0.01 27.716% * 91.8178% (0.80 6.69 168.15) = 82.214% kept HN ILE 19 - HA LEU 73 2.44 +/- 0.39 72.114% * 7.6336% (0.18 2.54 5.32) = 17.784% kept HN VAL 42 - HA LEU 73 7.17 +/- 0.45 0.169% * 0.2743% (0.80 0.02 0.84) = 0.002% HN LYS+ 106 - HA LEU 73 16.98 +/- 0.43 0.001% * 0.2743% (0.80 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2890 (8.97, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 6.44, residual support = 168.1: O HN LEU 73 - HB2 LEU 73 3.55 +/- 0.42 98.471% * 98.8771% (0.38 6.44 168.15) = 99.995% kept HN VAL 42 - HB2 LEU 73 7.15 +/- 0.70 1.519% * 0.3069% (0.38 0.02 0.84) = 0.005% HN LYS+ 106 - HB2 LEU 73 16.67 +/- 1.23 0.010% * 0.8160% (1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2891 (4.68, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.816, support = 0.0199, residual support = 3.83: HA VAL 43 - HB2 LEU 73 5.23 +/- 1.00 91.558% * 28.7938% (0.80 0.02 4.27) = 89.684% kept T HA HIS 22 - HB2 LEU 73 8.52 +/- 0.70 8.021% * 35.9591% (1.00 0.02 0.02) = 9.812% kept HA ASN 69 - HB2 LEU 73 13.90 +/- 0.44 0.421% * 35.2471% (0.98 0.02 0.02) = 0.505% Distance limit 3.96 A violated in 15 structures by 1.27 A, eliminated. Peak unassigned. Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.68, residual support = 45.4: HN LYS+ 74 - HB3 LEU 73 3.12 +/- 0.52 99.968% * 97.5998% (0.25 5.68 45.43) = 100.000% kept HN ASP- 78 - HB3 LEU 73 12.75 +/- 0.26 0.030% * 0.5666% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - HB3 LEU 73 21.66 +/- 0.40 0.001% * 1.0533% (0.76 0.02 0.02) = 0.000% HN MET 11 - HB3 LEU 73 23.56 +/- 2.39 0.001% * 0.7803% (0.57 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2893 (8.96, 1.44, 27.31 ppm): 20 chemical-shift based assignments, quality = 0.777, support = 5.73, residual support = 167.3: HN LEU 73 - HG LEU 73 2.98 +/- 0.12 62.765% * 87.3708% (0.80 5.75 168.15) = 96.783% kept HN ILE 19 - HG12 ILE 19 3.56 +/- 0.27 22.855% * 6.6049% (0.06 6.09 169.75) = 2.664% kept HN VAL 42 - HG LEU 40 5.48 +/- 1.39 6.274% * 4.7811% (0.15 1.69 1.38) = 0.529% HN VAL 42 - HG LEU 73 4.98 +/- 0.45 3.308% * 0.3037% (0.80 0.02 0.84) = 0.018% HN ILE 19 - HG LEU 73 4.97 +/- 0.54 4.216% * 0.0664% (0.18 0.02 5.32) = 0.005% HN LEU 73 - HG12 ILE 19 7.23 +/- 0.47 0.331% * 0.0992% (0.26 0.02 5.32) = 0.001% HN VAL 42 - HG12 ILE 19 9.89 +/- 0.76 0.051% * 0.0992% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 40 9.98 +/- 1.30 0.063% * 0.0566% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 10.74 +/- 0.38 0.029% * 0.0566% (0.15 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 11.00 +/- 1.03 0.029% * 0.0370% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.41 +/- 0.69 0.003% * 0.3037% (0.80 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 115 10.66 +/- 0.72 0.034% * 0.0084% (0.02 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 14.05 +/- 0.98 0.006% * 0.0370% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 12.64 +/- 1.26 0.013% * 0.0124% (0.03 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.52 +/- 1.02 0.013% * 0.0081% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 21.05 +/- 0.64 0.001% * 0.0992% (0.26 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.43 +/- 1.14 0.001% * 0.0370% (0.10 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 115 15.95 +/- 1.45 0.003% * 0.0084% (0.02 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 115 16.23 +/- 1.38 0.003% * 0.0084% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 115 18.97 +/- 1.41 0.001% * 0.0018% (0.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2894 (8.13, 1.44, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.259, support = 0.0196, residual support = 0.0196: HN LEU 71 - HG LEU 73 6.69 +/- 0.19 26.028% * 15.0226% (0.28 0.02 0.02) = 52.856% kept HN LEU 71 - HG LEU 40 6.10 +/- 0.90 47.652% * 2.8008% (0.05 0.02 0.02) = 18.042% kept HN THR 26 - HG LEU 80 7.33 +/- 0.78 17.875% * 5.4916% (0.10 0.02 0.02) = 13.270% kept HN THR 26 - HG LEU 73 10.59 +/- 0.39 1.681% * 45.1304% (0.84 0.02 0.02) = 10.253% kept HN LEU 71 - HG12 ILE 19 8.83 +/- 0.85 5.698% * 4.9061% (0.09 0.02 0.02) = 3.779% kept HN THR 26 - HG12 ILE 19 11.81 +/- 0.32 0.868% * 14.7389% (0.27 0.02 0.02) = 1.730% HN THR 26 - HG LEU 40 19.90 +/- 1.19 0.035% * 8.4139% (0.16 0.02 0.02) = 0.040% HN LEU 71 - HG LEU 80 16.96 +/- 0.87 0.107% * 1.8280% (0.03 0.02 0.02) = 0.026% HN LEU 71 - HG LEU 115 19.05 +/- 1.36 0.051% * 0.4165% (0.01 0.02 0.02) = 0.003% HN THR 26 - HG LEU 115 27.45 +/- 1.27 0.005% * 1.2512% (0.02 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 20 structures by 1.29 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 7.96, residual support = 168.1: HN LEU 73 - QD2 LEU 73 2.47 +/- 0.62 94.983% * 98.6994% (0.38 7.96 168.15) = 99.987% kept HN VAL 42 - QD2 LEU 73 4.33 +/- 0.58 4.165% * 0.2479% (0.38 0.02 0.84) = 0.011% HN LYS+ 106 - HG3 LYS+ 121 6.20 +/- 0.53 0.836% * 0.2247% (0.34 0.02 0.02) = 0.002% HN LYS+ 106 - QD2 LEU 73 13.24 +/- 1.19 0.005% * 0.6590% (1.00 0.02 0.02) = 0.000% HN VAL 42 - HG3 LYS+ 121 13.05 +/- 0.54 0.009% * 0.0845% (0.13 0.02 0.02) = 0.000% HN LEU 73 - HG3 LYS+ 121 16.36 +/- 0.51 0.002% * 0.0845% (0.13 0.02 0.02) = 0.000% Distance limit 3.66 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 = 6.08, residual support = 45.4: HN LYS+ 74 - QD2 LEU 73 3.93 +/- 0.12 99.836% * 96.9054% (0.25 6.08 45.43) = 99.999% kept HN ASP- 78 - QD2 LEU 73 12.70 +/- 0.87 0.104% * 0.5256% (0.41 0.02 0.02) = 0.001% HN LYS+ 112 - QD2 LEU 73 18.49 +/- 1.24 0.011% * 0.9771% (0.76 0.02 0.02) = 0.000% HN LYS+ 112 - HG3 LYS+ 121 15.31 +/- 0.64 0.030% * 0.3332% (0.26 0.02 0.02) = 0.000% HN MET 11 - QD2 LEU 73 18.10 +/- 2.14 0.013% * 0.7239% (0.57 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 LYS+ 121 20.43 +/- 0.48 0.005% * 0.1087% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 121 25.20 +/- 0.55 0.001% * 0.1792% (0.14 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 121 34.55 +/- 2.89 0.000% * 0.2468% (0.19 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 1 structures by 0.04 A, kept. Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 5.75, residual support = 170.5: O HN LYS+ 74 - HB2 LYS+ 74 2.72 +/- 0.24 99.963% * 97.6283% (0.20 5.75 170.52) = 100.000% kept HN ASP- 78 - HB2 LYS+ 74 11.03 +/- 0.52 0.036% * 0.5599% (0.33 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 LYS+ 74 20.02 +/- 0.60 0.001% * 1.0408% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 74 24.31 +/- 1.91 0.000% * 0.7710% (0.45 0.02 0.02) = 0.000% Distance limit 3.59 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 = 27.3: HN VAL 75 - HB3 LYS+ 74 4.00 +/- 0.16 99.585% * 23.3279% (0.41 0.02 27.57) = 99.139% kept HN ASP- 78 - HB3 LYS+ 74 10.02 +/- 0.33 0.407% * 49.2209% (0.87 0.02 0.02) = 0.856% HN LYS+ 112 - HB3 LYS+ 74 20.78 +/- 0.43 0.005% * 17.5137% (0.31 0.02 0.02) = 0.004% HN MET 11 - HB3 LYS+ 74 24.71 +/- 1.97 0.002% * 9.9375% (0.18 0.02 0.02) = 0.001% Distance limit 3.71 A violated in 9 structures by 0.29 A, eliminated. Peak unassigned. Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.68, residual support = 27.6: HN VAL 75 - HG2 LYS+ 74 2.58 +/- 0.61 99.918% * 99.5077% (0.84 5.68 27.57) = 100.000% kept HN ASP- 78 - HG2 LYS+ 74 8.78 +/- 0.98 0.077% * 0.4110% (0.98 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 111 17.48 +/- 0.45 0.002% * 0.0374% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 18.23 +/- 0.74 0.002% * 0.0439% (0.10 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 2901 (0.45, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.335, residual support = 0.335: QG1 VAL 75 - HA THR 77 3.72 +/- 0.22 99.964% * 95.5857% (0.84 0.34 0.34) = 99.998% kept QD1 LEU 115 - HA THR 77 14.14 +/- 0.50 0.036% * 4.4143% (0.65 0.02 0.02) = 0.002% Distance limit 3.52 A violated in 2 structures by 0.20 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 = 35.7: O HN ASP- 78 - HB3 ASP- 78 2.35 +/- 0.42 99.976% * 99.5221% (0.95 3.95 35.66) = 100.000% kept HN VAL 75 - HB3 ASP- 78 9.81 +/- 0.51 0.024% * 0.4779% (0.90 0.02 0.14) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2903 (8.53, 2.91, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.66, residual support = 35.7: O HN ASP- 78 - HB2 ASP- 78 2.82 +/- 0.20 99.942% * 99.5948% (0.95 4.66 35.66) = 100.000% kept HN VAL 75 - HB2 ASP- 78 9.93 +/- 0.30 0.058% * 0.4052% (0.90 0.02 0.14) = 0.000% Distance limit 3.50 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 = 4.13, residual support = 53.4: O T HB3 GLU- 79 - HA GLU- 79 2.85 +/- 0.11 99.894% * 98.5528% (1.00 4.13 53.40) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 9.77 +/- 1.87 0.099% * 0.2895% (0.61 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 16.24 +/- 0.91 0.003% * 0.3822% (0.80 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 79 15.85 +/- 0.70 0.003% * 0.1962% (0.41 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 23.28 +/- 0.55 0.000% * 0.4731% (0.99 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 79 27.36 +/- 0.41 0.000% * 0.1063% (0.22 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2905 (2.38, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 53.4: O QG GLU- 79 - HB3 GLU- 79 2.31 +/- 0.11 99.983% * 97.6796% (0.98 3.44 53.40) = 100.000% kept QG GLU- 79 - HB2 GLN 90 10.84 +/- 1.62 0.013% * 0.2113% (0.36 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 16.45 +/- 1.23 0.001% * 0.4433% (0.76 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 GLU- 79 20.14 +/- 0.40 0.000% * 0.2385% (0.41 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLN 90 15.76 +/- 0.74 0.001% * 0.0480% (0.08 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 79 19.15 +/- 0.59 0.000% * 0.1291% (0.22 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 21.79 +/- 1.48 0.000% * 0.1647% (0.28 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLN 90 19.90 +/- 0.39 0.000% * 0.0886% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 25.63 +/- 0.65 0.000% * 0.3984% (0.69 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 27.02 +/- 0.86 0.000% * 0.3284% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 23.02 +/- 1.06 0.000% * 0.1220% (0.21 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 26.59 +/- 0.91 0.000% * 0.1480% (0.26 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 2906 (2.90, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 2.46, residual support = 5.99: HB2 ASP- 76 - HB3 GLU- 79 3.29 +/- 0.69 91.465% * 43.8825% (1.00 2.31 5.03) = 90.123% kept HB2 ASP- 78 - HB3 GLU- 79 5.32 +/- 0.44 7.991% * 55.0411% (0.76 3.79 14.81) = 9.876% kept HB2 ASP- 78 - HB2 GLN 90 9.50 +/- 2.06 0.323% * 0.1079% (0.28 0.02 0.02) = 0.001% HB2 ASP- 76 - HB2 GLN 90 10.70 +/- 1.98 0.174% * 0.1409% (0.37 0.02 0.02) = 0.001% T HB2 ASN 28 - HB3 GLU- 79 13.42 +/- 0.79 0.033% * 0.0666% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 GLU- 79 17.39 +/- 1.34 0.007% * 0.0948% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 26.00 +/- 0.59 0.001% * 0.3668% (0.97 0.02 0.02) = 0.000% T HB2 ASN 28 - HB2 GLN 90 19.33 +/- 1.09 0.004% * 0.0247% (0.07 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 GLU- 79 24.38 +/- 0.70 0.001% * 0.0752% (0.20 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLN 90 23.65 +/- 1.31 0.001% * 0.0352% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 30.22 +/- 0.81 0.000% * 0.1363% (0.36 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLN 90 25.39 +/- 0.69 0.001% * 0.0279% (0.07 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2907 (4.26, 2.14, 31.53 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 4.13, residual support = 53.4: O T HA GLU- 79 - HB3 GLU- 79 2.85 +/- 0.11 84.130% * 96.1793% (0.80 4.13 53.40) = 99.987% kept HB THR 77 - HB2 GLN 90 4.61 +/- 1.74 13.447% * 0.0667% (0.11 0.02 0.02) = 0.011% HA SER 85 - HB2 GLN 90 5.55 +/- 0.58 2.153% * 0.0667% (0.11 0.02 0.02) = 0.002% HB THR 77 - HB3 GLU- 79 8.37 +/- 0.44 0.143% * 0.1795% (0.31 0.02 0.02) = 0.000% T HA GLU- 79 - HB2 GLN 90 9.77 +/- 1.87 0.078% * 0.1731% (0.30 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 11.79 +/- 0.30 0.017% * 0.1795% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.82 +/- 0.63 0.011% * 0.1450% (0.25 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.81 +/- 1.07 0.002% * 0.5702% (0.98 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 17.38 +/- 1.11 0.002% * 0.5503% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 15.09 +/- 0.75 0.004% * 0.2045% (0.35 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 13.35 +/- 0.57 0.008% * 0.0539% (0.09 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.67 +/- 0.64 0.002% * 0.2119% (0.36 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 20.33 +/- 0.50 0.001% * 0.2391% (0.41 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 23.70 +/- 0.39 0.000% * 0.5046% (0.87 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 19.07 +/- 0.62 0.001% * 0.0889% (0.15 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 27.25 +/- 0.47 0.000% * 0.1875% (0.32 0.02 0.02) = 0.000% HA SER 117 - HB3 GLU- 79 28.21 +/- 0.64 0.000% * 0.1617% (0.28 0.02 0.02) = 0.000% HA SER 117 - HB2 GLN 90 24.64 +/- 1.06 0.000% * 0.0601% (0.10 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 29.57 +/- 2.38 0.000% * 0.1295% (0.22 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 38.41 +/- 2.79 0.000% * 0.0481% (0.08 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2908 (4.47, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.27, support = 3.96, residual support = 89.8: O T HA GLN 90 - HB2 GLN 90 2.50 +/- 0.16 97.356% * 92.1894% (0.27 3.96 89.78) = 99.990% kept HA ALA 91 - HB2 GLN 90 4.81 +/- 0.38 2.545% * 0.3119% (0.18 0.02 32.34) = 0.009% T HA GLN 90 - HB3 GLU- 79 9.44 +/- 1.43 0.048% * 1.2521% (0.73 0.02 0.02) = 0.001% HA TRP 27 - HB3 GLU- 79 9.54 +/- 0.56 0.036% * 0.4794% (0.28 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 79 12.71 +/- 1.15 0.007% * 0.8393% (0.49 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 13.95 +/- 0.69 0.003% * 0.5352% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 18.28 +/- 0.88 0.001% * 1.4403% (0.84 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 15.40 +/- 0.97 0.002% * 0.4145% (0.24 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.31 +/- 0.49 0.000% * 1.1155% (0.65 0.02 0.02) = 0.000% HA TRP 27 - HB2 GLN 90 16.71 +/- 1.25 0.001% * 0.1781% (0.10 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 21.85 +/- 1.09 0.000% * 0.9072% (0.53 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.97 +/- 0.63 0.000% * 0.3371% (0.20 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2909 (2.90, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 0.979, support = 2.21, residual support = 5.82: HB2 ASP- 76 - HB2 GLU- 79 2.45 +/- 0.47 93.603% * 43.2495% (1.00 2.09 5.03) = 91.865% kept HB2 ASP- 78 - HB2 GLU- 79 4.18 +/- 0.77 6.391% * 56.0929% (0.76 3.54 14.81) = 8.135% kept HB2 ASN 28 - HB2 GLU- 79 14.76 +/- 0.96 0.005% * 0.0725% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLU- 79 18.22 +/- 1.37 0.001% * 0.1033% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLU- 79 26.49 +/- 0.57 0.000% * 0.3998% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLU- 79 24.29 +/- 0.57 0.000% * 0.0820% (0.20 0.02 0.02) = 0.000% Distance limit 3.84 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 = 5.28, residual support = 48.0: HN LEU 80 - HB2 GLU- 79 3.37 +/- 0.51 99.819% * 98.4907% (0.61 5.28 47.98) = 99.999% kept HN SER 85 - HB2 GLU- 79 10.11 +/- 0.61 0.152% * 0.2992% (0.49 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLU- 79 14.66 +/- 0.74 0.020% * 0.2307% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 17.64 +/- 0.94 0.006% * 0.5331% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 19.43 +/- 0.74 0.003% * 0.4463% (0.73 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 1 structures by 0.11 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 5.44, residual support = 48.0: HN LEU 80 - HB3 GLU- 79 2.15 +/- 0.42 99.550% * 97.8679% (0.61 5.44 47.98) = 99.999% kept HN SER 85 - HB2 GLN 90 6.27 +/- 0.98 0.402% * 0.1073% (0.18 0.02 0.02) = 0.000% HN SER 85 - HB3 GLU- 79 9.44 +/- 0.30 0.022% * 0.2888% (0.49 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 10.26 +/- 1.80 0.019% * 0.1337% (0.23 0.02 0.02) = 0.000% HN CYS 53 - HB3 GLU- 79 15.55 +/- 1.10 0.002% * 0.2227% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.46 +/- 0.64 0.001% * 0.5147% (0.87 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLN 90 13.79 +/- 0.62 0.003% * 0.0827% (0.14 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 18.44 +/- 0.40 0.000% * 0.4308% (0.73 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 22.25 +/- 0.98 0.000% * 0.1912% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 23.81 +/- 0.87 0.000% * 0.1601% (0.27 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 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 +/- 0.17 97.590% * 95.2415% (0.23 5.59 89.78) = 99.989% kept HN GLN 90 - HB3 GLU- 79 10.54 +/- 1.41 0.419% * 0.9173% (0.61 0.02 0.02) = 0.004% HE1 HIS 22 - HB3 GLU- 79 8.66 +/- 1.14 1.470% * 0.2333% (0.15 0.02 0.02) = 0.004% HN GLY 109 - HB2 GLN 90 10.10 +/- 1.00 0.471% * 0.5039% (0.33 0.02 0.02) = 0.003% HN GLY 109 - HB3 GLU- 79 16.54 +/- 0.58 0.022% * 1.3563% (0.90 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLU- 79 21.52 +/- 0.61 0.004% * 1.2110% (0.80 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 19.69 +/- 0.76 0.007% * 0.4499% (0.30 0.02 0.02) = 0.000% HE1 HIS 22 - HB2 GLN 90 18.30 +/- 2.30 0.016% * 0.0867% (0.06 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.10 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.05, residual support = 48.0: HN LEU 80 - QG GLU- 79 2.83 +/- 0.53 99.883% * 98.4214% (0.61 5.05 47.98) = 100.000% kept HN SER 85 - QG GLU- 79 9.56 +/- 0.30 0.100% * 0.3129% (0.49 0.02 0.02) = 0.000% HN GLN 32 - QG GLU- 79 15.63 +/- 0.85 0.005% * 0.5576% (0.87 0.02 0.02) = 0.000% HN CYS 53 - QG GLU- 79 15.19 +/- 0.66 0.008% * 0.2413% (0.38 0.02 0.02) = 0.000% HN ALA 34 - QG GLU- 79 17.63 +/- 0.82 0.003% * 0.4668% (0.73 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.02 A, kept. Peak 2914 (8.06, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.4, residual support = 48.0: O HN LEU 80 - HA GLU- 79 3.02 +/- 0.28 99.844% * 97.1441% (0.28 5.40 47.98) = 99.998% kept HN SER 85 - HA GLU- 79 8.94 +/- 0.53 0.153% * 1.0802% (0.84 0.02 0.02) = 0.002% HN GLN 32 - HA GLU- 79 18.66 +/- 0.58 0.002% * 1.2903% (1.00 0.02 0.02) = 0.000% HN ALA 34 - HA GLU- 79 20.88 +/- 0.44 0.001% * 0.4854% (0.38 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 3 structures by 0.05 A, kept. Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.533, support = 4.49, residual support = 82.5: O HG LEU 80 - QD2 LEU 80 2.10 +/- 0.02 84.425% * 23.6848% (0.34 4.14 82.55) = 63.518% kept O HB2 LEU 80 - QD2 LEU 80 2.86 +/- 0.27 15.480% * 74.1894% (0.87 5.10 82.55) = 36.482% kept HB3 LYS+ 74 - QD2 LEU 80 7.87 +/- 0.76 0.036% * 0.3289% (0.98 0.02 0.02) = 0.000% T HB3 LEU 73 - QD2 LEU 80 7.48 +/- 0.59 0.048% * 0.0837% (0.25 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 80 12.02 +/- 0.69 0.003% * 0.3238% (0.97 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 80 11.53 +/- 0.64 0.003% * 0.1504% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 80 14.37 +/- 1.37 0.001% * 0.1259% (0.38 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 80 13.47 +/- 0.53 0.001% * 0.1036% (0.31 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 80 13.98 +/- 0.38 0.001% * 0.1259% (0.38 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 17.75 +/- 1.75 0.000% * 0.2564% (0.76 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 80 14.18 +/- 0.59 0.001% * 0.0664% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 21.29 +/- 0.79 0.000% * 0.3238% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 80 18.33 +/- 0.95 0.000% * 0.1036% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 80 18.90 +/- 0.93 0.000% * 0.0747% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 80 22.16 +/- 0.42 0.000% * 0.0588% (0.18 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 2916 (4.82, 0.59, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.906, support = 5.44, residual support = 59.3: HA LEU 80 - QD2 LEU 80 2.37 +/- 0.78 60.945% * 57.8929% (0.87 6.14 82.55) = 69.152% kept HA THR 23 - QD2 LEU 80 2.53 +/- 0.49 37.760% * 41.6775% (0.99 3.87 7.22) = 30.844% kept HB THR 23 - QD2 LEU 80 4.45 +/- 0.46 1.252% * 0.1579% (0.73 0.02 7.22) = 0.004% HA ASP- 78 - QD2 LEU 80 7.69 +/- 0.52 0.043% * 0.1742% (0.80 0.02 1.93) = 0.000% HA ASP- 105 - QD2 LEU 80 18.07 +/- 0.68 0.000% * 0.0975% (0.45 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 2917 (7.32, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.401, support = 3.54, residual support = 13.8: HN THR 23 - QD2 LEU 80 3.05 +/- 0.71 80.603% * 35.7327% (0.41 2.80 7.22) = 71.636% kept HN LYS+ 81 - QD2 LEU 80 4.33 +/- 0.60 18.149% * 62.7953% (0.38 5.40 30.26) = 28.346% kept HE3 TRP 27 - QD2 LEU 80 6.34 +/- 0.63 1.229% * 0.5723% (0.92 0.02 3.50) = 0.018% QE PHE 95 - QD2 LEU 80 13.17 +/- 0.56 0.015% * 0.2780% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 80 18.39 +/- 0.53 0.002% * 0.5378% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 80 18.41 +/- 0.63 0.002% * 0.0839% (0.14 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 2.95, residual support = 9.09: HN VAL 24 - QD2 LEU 80 2.72 +/- 0.34 99.969% * 99.5136% (0.31 2.95 9.09) = 100.000% kept HN VAL 43 - QD2 LEU 80 11.21 +/- 0.54 0.031% * 0.4864% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.254, support = 3.26, residual support = 18.3: HN THR 23 - QD1 LEU 80 3.52 +/- 0.75 68.722% * 24.7473% (0.27 1.59 7.22) = 51.504% kept HN LYS+ 81 - QD1 LEU 80 4.89 +/- 0.86 22.136% * 72.0781% (0.24 5.06 30.26) = 48.319% kept HE3 TRP 27 - QD1 LEU 80 5.78 +/- 1.69 7.500% * 0.7001% (0.60 0.02 3.50) = 0.159% HE3 TRP 27 - QD2 LEU 98 6.79 +/- 0.60 1.416% * 0.4013% (0.34 0.02 0.02) = 0.017% QE PHE 95 - QD2 LEU 98 10.51 +/- 0.95 0.099% * 0.1949% (0.17 0.02 0.02) = 0.001% QE PHE 95 - QD1 LEU 80 12.48 +/- 1.29 0.034% * 0.3400% (0.29 0.02 0.02) = 0.000% HN THR 23 - QD2 LEU 98 12.09 +/- 0.54 0.038% * 0.1787% (0.15 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 98 13.52 +/- 0.65 0.019% * 0.1632% (0.14 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 17.90 +/- 1.31 0.004% * 0.6579% (0.56 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 17.18 +/- 0.92 0.004% * 0.3771% (0.32 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 98 12.97 +/- 0.69 0.025% * 0.0588% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QD1 LEU 80 17.62 +/- 1.75 0.004% * 0.1026% (0.09 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.04 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 4.84, residual support = 100.9: HN LYS+ 81 - QG LYS+ 81 2.15 +/- 0.19 99.969% * 98.5327% (0.87 4.84 100.93) = 100.000% kept HE3 TRP 27 - HG2 LYS+ 33 9.17 +/- 0.41 0.020% * 0.1007% (0.21 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 12.21 +/- 0.53 0.003% * 0.2102% (0.45 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 14.27 +/- 0.42 0.001% * 0.2467% (0.53 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 15.21 +/- 0.70 0.001% * 0.1181% (0.25 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 106 13.72 +/- 1.00 0.002% * 0.0543% (0.12 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 18.23 +/- 0.92 0.000% * 0.1760% (0.38 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 15.62 +/- 1.68 0.001% * 0.0463% (0.10 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.95 +/- 0.80 0.000% * 0.1947% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 16.48 +/- 0.80 0.001% * 0.0387% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.57 +/- 1.45 0.000% * 0.0895% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 33 16.99 +/- 1.01 0.001% * 0.0304% (0.06 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 106 17.89 +/- 0.95 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% HN LYS+ 66 - QG LYS+ 81 23.10 +/- 0.38 0.000% * 0.0635% (0.14 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 26.08 +/- 0.78 0.000% * 0.0843% (0.18 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.763, residual support = 1.53: HN GLU- 79 - QG LYS+ 81 3.78 +/- 0.11 99.358% * 94.0016% (0.65 0.76 1.53) = 99.996% kept HN VAL 70 - HG2 LYS+ 33 10.54 +/- 1.23 0.277% * 0.7501% (0.20 0.02 0.02) = 0.002% HN THR 94 - QG LYS+ 81 11.33 +/- 0.44 0.142% * 0.9502% (0.25 0.02 0.02) = 0.001% HN THR 94 - HG2 LYS+ 106 11.19 +/- 1.06 0.198% * 0.2091% (0.05 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.82 +/- 0.60 0.004% * 1.1803% (0.31 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 17.68 +/- 0.94 0.010% * 0.3447% (0.09 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.19 +/- 0.43 0.002% * 1.5667% (0.41 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.76 +/- 1.41 0.005% * 0.5424% (0.14 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 20.36 +/- 0.53 0.004% * 0.4549% (0.12 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.02 A, kept. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.2, residual support = 100.9: O HN LYS+ 81 - QB LYS+ 81 2.49 +/- 0.11 99.471% * 96.8739% (0.38 5.20 100.93) = 99.999% kept QD PHE 55 - HB3 PRO 52 6.40 +/- 0.71 0.460% * 0.0988% (0.10 0.02 0.02) = 0.000% HN THR 23 - QB LYS+ 81 10.50 +/- 0.52 0.019% * 0.4083% (0.41 0.02 0.02) = 0.000% HE3 TRP 27 - QB LYS+ 81 12.88 +/- 0.48 0.005% * 0.9167% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 PRO 52 9.34 +/- 0.74 0.041% * 0.0511% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QB LYS+ 81 15.53 +/- 0.56 0.002% * 0.4452% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QB LYS+ 81 19.27 +/- 0.90 0.000% * 0.8614% (0.87 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 52 18.75 +/- 0.75 0.001% * 0.0428% (0.04 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 PRO 52 21.71 +/- 0.48 0.000% * 0.1052% (0.11 0.02 0.02) = 0.000% HN LEU 67 - QB LYS+ 81 24.17 +/- 0.36 0.000% * 0.1344% (0.14 0.02 0.02) = 0.000% HN THR 23 - HB3 PRO 52 22.23 +/- 0.65 0.000% * 0.0468% (0.05 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 52 21.68 +/- 0.39 0.000% * 0.0154% (0.02 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2923 (7.30, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.28, residual support = 100.9: O HN LYS+ 81 - HA LYS+ 81 2.79 +/- 0.03 99.982% * 99.3560% (0.87 5.28 100.93) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 12.41 +/- 0.56 0.014% * 0.1944% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 15.44 +/- 0.44 0.004% * 0.2281% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HA LYS+ 81 19.99 +/- 0.97 0.001% * 0.1627% (0.38 0.02 0.02) = 0.000% HN LYS+ 66 - HA LYS+ 81 24.88 +/- 0.42 0.000% * 0.0587% (0.14 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2924 (4.83, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.823, support = 2.17, residual support = 8.49: HA ASP- 78 - QG LYS+ 81 3.34 +/- 0.59 81.565% * 37.0493% (0.98 1.17 0.85) = 74.013% kept HA LEU 80 - QG LYS+ 81 4.45 +/- 0.25 17.374% * 61.0526% (0.38 5.02 30.26) = 25.978% kept HA THR 23 - QG LYS+ 81 8.18 +/- 0.71 0.625% * 0.4949% (0.76 0.02 0.02) = 0.008% HA PHE 45 - QG LYS+ 81 9.28 +/- 0.37 0.237% * 0.0999% (0.15 0.02 0.02) = 0.001% HB THR 23 - QG LYS+ 81 10.51 +/- 0.73 0.132% * 0.1615% (0.25 0.02 0.02) = 0.001% HA THR 23 - HG2 LYS+ 33 16.12 +/- 0.81 0.009% * 0.2369% (0.37 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 33 14.87 +/- 0.98 0.014% * 0.0773% (0.12 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 106 13.59 +/- 1.34 0.026% * 0.0220% (0.03 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 33 18.44 +/- 1.04 0.004% * 0.1164% (0.18 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 33 17.25 +/- 0.43 0.005% * 0.0478% (0.07 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 20.71 +/- 1.28 0.002% * 0.1397% (0.22 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 33 24.11 +/- 0.53 0.001% * 0.3039% (0.47 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 106 19.09 +/- 1.66 0.004% * 0.0535% (0.08 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 21.92 +/- 1.64 0.001% * 0.1089% (0.17 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 106 23.10 +/- 1.62 0.001% * 0.0355% (0.05 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2925 (9.48, 3.99, 61.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2926 (8.66, 3.85, 61.93 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 3.42, residual support = 33.5: O HN SER 82 - HB3 SER 82 3.09 +/- 0.09 100.000% * 97.2869% (0.41 3.42 33.45) = 100.000% kept HN GLY 16 - HB3 SER 82 26.09 +/- 1.15 0.000% * 1.3565% (0.98 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 28.72 +/- 0.60 0.000% * 1.3565% (0.98 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.328, support = 3.83, residual support = 16.9: O HN TRP 49 - HA SER 48 3.47 +/- 0.04 39.581% * 54.5826% (0.40 3.77 14.69) = 54.928% kept HN VAL 83 - HB2 SER 82 3.37 +/- 0.06 47.254% * 35.2439% (0.24 4.10 20.96) = 42.342% kept HN CYS 50 - HA SER 48 4.19 +/- 0.14 13.055% * 8.2251% (0.36 0.63 0.02) = 2.730% kept HE22 GLN 30 - HA VAL 70 9.80 +/- 0.96 0.092% * 0.0817% (0.11 0.02 0.02) = 0.000% HN TRP 49 - HB2 SER 82 17.78 +/- 0.69 0.002% * 0.5270% (0.72 0.02 0.02) = 0.000% HN CYS 50 - HB2 SER 82 18.45 +/- 0.67 0.002% * 0.4737% (0.65 0.02 0.02) = 0.000% HN VAL 83 - HA SER 48 14.37 +/- 0.83 0.009% * 0.0944% (0.13 0.02 0.02) = 0.000% HE22 GLN 30 - HB2 SER 82 16.82 +/- 1.03 0.003% * 0.2352% (0.32 0.02 0.02) = 0.000% HE22 GLN 30 - HA SER 48 19.24 +/- 1.09 0.001% * 0.1292% (0.18 0.02 0.02) = 0.000% HN CYS 50 - HA VAL 70 24.48 +/- 0.25 0.000% * 0.1645% (0.23 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 70 25.85 +/- 0.27 0.000% * 0.1830% (0.25 0.02 0.02) = 0.000% HN VAL 83 - HA VAL 70 21.74 +/- 0.58 0.001% * 0.0597% (0.08 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2928 (8.66, 3.99, 61.93 ppm): 9 chemical-shift based assignments, quality = 0.389, support = 4.02, residual support = 33.5: O HN SER 82 - HB2 SER 82 2.05 +/- 0.01 99.974% * 95.2910% (0.39 4.02 33.45) = 100.000% kept HN GLY 16 - HA VAL 70 8.71 +/- 1.19 0.024% * 0.3922% (0.32 0.02 0.02) = 0.000% HN SER 82 - HA SER 48 13.65 +/- 0.87 0.001% * 0.2602% (0.21 0.02 0.02) = 0.000% HN SER 117 - HA VAL 70 19.79 +/- 0.49 0.000% * 0.3922% (0.32 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 23.62 +/- 0.77 0.000% * 0.6203% (0.51 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 23.80 +/- 0.42 0.000% * 0.6203% (0.51 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 26.55 +/- 0.86 0.000% * 1.1297% (0.93 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 29.27 +/- 0.47 0.000% * 1.1297% (0.93 0.02 0.02) = 0.000% HN SER 82 - HA VAL 70 24.14 +/- 0.55 0.000% * 0.1645% (0.14 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2929 (7.56, 1.66, 32.03 ppm): 4 chemical-shift based assignments, quality = 0.437, support = 5.26, residual support = 42.1: HN ALA 84 - HB VAL 83 2.67 +/- 0.11 99.995% * 98.7978% (0.44 5.26 42.10) = 100.000% kept HE21 GLN 32 - HB VAL 83 15.40 +/- 1.88 0.004% * 0.6917% (0.80 0.02 0.02) = 0.000% HN LYS+ 111 - HB VAL 83 19.21 +/- 0.50 0.001% * 0.3754% (0.44 0.02 0.02) = 0.000% HN ILE 56 - HB VAL 83 20.35 +/- 0.60 0.001% * 0.1351% (0.16 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.81, residual support = 87.3: O HN VAL 83 - HB VAL 83 2.22 +/- 0.09 99.999% * 99.2729% (0.65 4.81 87.33) = 100.000% kept HN CYS 50 - HB VAL 83 16.35 +/- 0.67 0.001% * 0.5689% (0.90 0.02 0.02) = 0.000% HN TRP 49 - HB VAL 83 16.23 +/- 0.67 0.001% * 0.1582% (0.25 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2931 (7.61, 3.68, 55.33 ppm): 5 chemical-shift based assignments, quality = 0.934, support = 0.0196, residual support = 0.0196: HZ2 TRP 87 - HA ALA 84 8.00 +/- 0.20 64.353% * 31.7530% (0.96 0.02 0.02) = 66.456% kept HD21 ASN 28 - HA ALA 84 9.04 +/- 0.49 31.603% * 30.7120% (0.93 0.02 0.02) = 31.566% kept QE PHE 60 - HA ALA 84 13.45 +/- 0.71 3.017% * 16.7431% (0.51 0.02 0.02) = 1.643% HN ILE 56 - HA ALA 84 17.42 +/- 0.50 0.622% * 8.8482% (0.27 0.02 0.02) = 0.179% HN LEU 63 - HA ALA 84 18.72 +/- 0.47 0.404% * 11.9438% (0.36 0.02 0.02) = 0.157% Distance limit 3.55 A violated in 20 structures by 3.93 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 0.305, residual support = 0.305: QE PHE 45 - HA ALA 84 2.70 +/- 0.42 99.992% * 90.2378% (0.81 0.30 0.30) = 99.999% kept QD PHE 72 - HA ALA 84 14.06 +/- 0.40 0.006% * 6.8459% (0.93 0.02 0.02) = 0.000% HZ PHE 72 - HA ALA 84 17.63 +/- 0.77 0.002% * 2.9163% (0.40 0.02 0.02) = 0.000% Distance limit 4.10 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 = 1.19, residual support = 11.9: HB ILE 89 - HA ALA 84 2.69 +/- 0.16 99.992% * 98.2344% (0.91 1.19 11.87) = 100.000% kept QG1 ILE 56 - HA ALA 84 13.61 +/- 0.33 0.006% * 0.7803% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ALA 84 17.91 +/- 0.40 0.001% * 0.9853% (0.55 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.703, support = 3.44, residual support = 36.8: QG2 VAL 83 - HA ALA 84 3.23 +/- 0.23 83.643% * 47.8705% (0.66 3.56 42.10) = 82.579% kept QD1 ILE 89 - HA ALA 84 4.31 +/- 0.29 16.234% * 52.0318% (0.89 2.88 11.87) = 17.420% kept QD2 LEU 31 - HA ALA 84 9.76 +/- 0.57 0.123% * 0.0977% (0.24 0.02 0.02) = 0.000% Distance limit 3.80 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 = 2.57, residual support = 11.9: HG13 ILE 89 - HA ALA 84 2.82 +/- 0.25 100.000% *100.0000% (0.55 2.57 11.87) = 100.000% kept Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2936 (0.10, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.758, support = 3.42, residual support = 29.5: QG2 VAL 83 - QB ALA 84 3.90 +/- 0.23 62.910% * 45.0024% (0.66 3.56 42.10) = 58.396% kept QD1 ILE 89 - QB ALA 84 4.28 +/- 0.22 36.735% * 54.9058% (0.89 3.23 11.87) = 41.603% kept T QD2 LEU 31 - QB ALA 84 9.36 +/- 0.49 0.356% * 0.0918% (0.24 0.02 0.02) = 0.001% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2937 (-0.06, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 3.67, residual support = 11.9: HG13 ILE 89 - QB ALA 84 3.59 +/- 0.16 100.000% *100.0000% (0.55 3.67 11.87) = 100.000% kept Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 0.02, residual support = 0.305: QD PHE 45 - QB ALA 84 3.16 +/- 0.28 99.995% * 73.1356% (0.87 0.02 0.30) = 99.999% kept HD2 HIS 122 - QB ALA 84 17.31 +/- 0.37 0.004% * 14.2817% (0.17 0.02 0.02) = 0.001% HE22 GLN 116 - QB ALA 84 21.57 +/- 0.79 0.001% * 12.5826% (0.15 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.697, support = 0.0198, residual support = 0.0198: HN TRP 49 - QB ALA 84 10.38 +/- 0.46 74.631% * 28.9138% (0.59 0.02 0.02) = 65.387% kept HE22 GLN 30 - QB ALA 84 12.72 +/- 0.95 24.183% * 46.0056% (0.93 0.02 0.02) = 33.713% kept HD22 ASN 69 - QB ALA 84 20.96 +/- 0.87 1.185% * 25.0806% (0.51 0.02 0.02) = 0.901% Distance limit 4.24 A violated in 20 structures by 5.65 A, eliminated. Peak unassigned. Peak 2940 (8.05, 3.96, 63.04 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 16.1: O HN SER 85 - QB SER 85 2.15 +/- 0.06 99.983% * 98.6335% (0.99 3.15 16.06) = 100.000% kept HN SER 85 - QB SER 48 12.04 +/- 0.92 0.004% * 0.1526% (0.24 0.02 0.02) = 0.000% HN THR 94 - QB SER 85 12.23 +/- 0.41 0.003% * 0.1406% (0.22 0.02 0.02) = 0.000% HN GLN 32 - QB SER 85 16.88 +/- 0.41 0.000% * 0.5479% (0.87 0.02 0.02) = 0.000% HN THR 94 - QB SER 48 10.69 +/- 0.60 0.007% * 0.0343% (0.05 0.02 0.02) = 0.000% HN THR 94 - QB SER 117 13.45 +/- 0.36 0.002% * 0.0217% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QB SER 85 19.12 +/- 0.47 0.000% * 0.1106% (0.18 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 22.38 +/- 0.59 0.000% * 0.1336% (0.21 0.02 0.02) = 0.000% HN SER 85 - QB SER 117 21.74 +/- 0.45 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% HN GLN 32 - QB SER 117 24.73 +/- 0.44 0.000% * 0.0845% (0.13 0.02 0.02) = 0.000% HN ALA 34 - QB SER 48 23.36 +/- 0.43 0.000% * 0.0270% (0.04 0.02 0.02) = 0.000% HN ALA 34 - QB SER 117 22.72 +/- 0.40 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2941 (8.30, 3.96, 63.04 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 3.33, residual support = 13.4: HN ASP- 86 - QB SER 85 2.88 +/- 0.05 99.932% * 97.6190% (0.87 3.33 13.43) = 100.000% kept HN GLU- 29 - QB SER 85 14.59 +/- 0.37 0.006% * 0.6621% (0.98 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 15.53 +/- 0.34 0.004% * 0.5409% (0.80 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 48 14.21 +/- 0.84 0.007% * 0.1429% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 117 10.54 +/- 0.18 0.042% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 19.56 +/- 0.56 0.001% * 0.1614% (0.24 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 19.43 +/- 0.59 0.001% * 0.1319% (0.20 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 85 21.94 +/- 2.21 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 117 21.38 +/- 0.48 0.001% * 0.0904% (0.13 0.02 0.02) = 0.000% HN VAL 18 - QB SER 85 21.45 +/- 0.50 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN VAL 18 - QB SER 48 17.57 +/- 0.88 0.002% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLN 30 - QB SER 117 24.58 +/- 0.34 0.000% * 0.0835% (0.12 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 85 27.54 +/- 1.72 0.000% * 0.1504% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 117 26.11 +/- 0.39 0.000% * 0.1022% (0.15 0.02 0.02) = 0.000% HN VAL 18 - QB SER 117 20.19 +/- 0.46 0.001% * 0.0141% (0.02 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 48 21.93 +/- 0.83 0.001% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 48 25.45 +/- 1.27 0.000% * 0.0367% (0.05 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 117 28.48 +/- 1.32 0.000% * 0.0232% (0.03 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2942 (8.67, 3.96, 63.04 ppm): 6 chemical-shift based assignments, quality = 0.124, support = 3.03, residual support = 16.4: O HN SER 117 - QB SER 117 2.16 +/- 0.08 100.000% * 91.2804% (0.12 3.03 16.44) = 100.000% kept HN SER 117 - QB SER 85 22.82 +/- 0.46 0.000% * 3.9060% (0.80 0.02 0.02) = 0.000% HN GLY 16 - QB SER 85 25.10 +/- 0.67 0.000% * 2.7617% (0.57 0.02 0.02) = 0.000% HN SER 117 - QB SER 48 22.19 +/- 0.62 0.000% * 0.9524% (0.20 0.02 0.02) = 0.000% HN GLY 16 - QB SER 48 23.01 +/- 0.72 0.000% * 0.6734% (0.14 0.02 0.02) = 0.000% HN GLY 16 - QB SER 117 22.72 +/- 0.69 0.000% * 0.4261% (0.09 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2943 (8.05, 4.28, 61.37 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.99, residual support = 16.1: O HN SER 85 - HA SER 85 2.76 +/- 0.02 99.981% * 99.1534% (0.99 2.99 16.06) = 100.000% kept HN THR 94 - HA SER 85 11.66 +/- 0.43 0.018% * 0.1490% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HA SER 85 19.22 +/- 0.38 0.001% * 0.5805% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HA SER 85 21.22 +/- 0.46 0.000% * 0.1172% (0.18 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2944 (8.31, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.56, residual support = 41.0: O HN ASP- 86 - HB3 ASP- 86 2.80 +/- 0.48 99.968% * 98.1296% (0.95 3.56 40.96) = 100.000% kept HN GLN 30 - HB3 ASP- 86 14.14 +/- 0.45 0.010% * 0.5715% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 13.10 +/- 0.46 0.015% * 0.3301% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 16.01 +/- 1.14 0.007% * 0.2614% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 22.40 +/- 3.08 0.001% * 0.3068% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 28.58 +/- 2.09 0.000% * 0.4005% (0.69 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2945 (8.32, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.87, residual support = 41.0: O HN ASP- 86 - HB2 ASP- 86 2.39 +/- 0.21 99.988% * 97.0474% (0.49 4.87 40.96) = 100.000% kept HN GLN 30 - HB2 ASP- 86 13.32 +/- 0.41 0.004% * 0.4632% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASP- 86 15.38 +/- 0.57 0.002% * 0.7553% (0.92 0.02 0.02) = 0.000% HN GLU- 29 - HB2 ASP- 86 12.43 +/- 0.39 0.006% * 0.1262% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 21.41 +/- 2.78 0.000% * 0.7896% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 27.56 +/- 2.09 0.000% * 0.8182% (1.00 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.375, support = 3.6, residual support = 22.3: HD1 TRP 87 - HB2 ASP- 86 3.26 +/- 0.15 98.483% * 94.6421% (0.38 3.60 22.33) = 99.986% kept HE3 TRP 87 - HB2 ASP- 86 6.70 +/- 0.32 1.393% * 0.8495% (0.61 0.02 22.33) = 0.013% HN TRP 27 - HB2 ASP- 86 11.11 +/- 0.43 0.065% * 1.3517% (0.97 0.02 0.02) = 0.001% HN ALA 91 - HB2 ASP- 86 11.48 +/- 0.57 0.056% * 1.3249% (0.95 0.02 0.02) = 0.001% HN ALA 61 - HB2 ASP- 86 22.19 +/- 0.54 0.001% * 1.2561% (0.90 0.02 0.02) = 0.000% HN THR 39 - HB2 ASP- 86 19.71 +/- 0.56 0.002% * 0.5758% (0.41 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2947 (3.83, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 0.223, support = 2.25, residual support = 10.8: T HA VAL 83 - HB2 ASP- 86 2.59 +/- 0.25 99.398% * 86.2245% (0.22 2.25 10.83) = 99.990% kept HB3 SER 82 - HB2 ASP- 86 6.14 +/- 0.43 0.596% * 1.4153% (0.41 0.02 0.02) = 0.010% HA GLN 30 - HB2 ASP- 86 15.79 +/- 0.44 0.002% * 3.3223% (0.97 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 ASP- 86 20.86 +/- 0.50 0.000% * 3.0874% (0.90 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 ASP- 86 21.11 +/- 0.42 0.000% * 3.1779% (0.92 0.02 0.02) = 0.000% HA GLU- 100 - HB2 ASP- 86 17.59 +/- 0.83 0.001% * 0.6813% (0.20 0.02 0.02) = 0.000% HB THR 39 - HB2 ASP- 86 19.51 +/- 0.68 0.001% * 0.5312% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 ASP- 86 24.58 +/- 0.45 0.000% * 0.9572% (0.28 0.02 0.02) = 0.000% QB SER 13 - HB2 ASP- 86 26.60 +/- 2.50 0.000% * 0.6029% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2948 (8.32, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.05, residual support = 41.0: O HN ASP- 86 - HA ASP- 86 2.83 +/- 0.01 99.990% * 96.4712% (0.49 4.05 40.96) = 100.000% kept HN LYS+ 99 - HA ASP- 86 16.66 +/- 0.49 0.002% * 0.9027% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HA ASP- 86 16.27 +/- 0.39 0.003% * 0.5536% (0.57 0.02 0.02) = 0.000% HN GLU- 29 - HA ASP- 86 15.37 +/- 0.43 0.004% * 0.1509% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 22.74 +/- 2.84 0.000% * 0.9437% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 30.40 +/- 2.07 0.000% * 0.9779% (1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2949 (7.72, 4.34, 57.63 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 65.7: HE3 TRP 87 - HA TRP 87 2.96 +/- 0.12 99.905% * 98.4747% (0.99 3.31 65.66) = 100.000% kept HN ALA 91 - HA TRP 87 9.75 +/- 0.61 0.082% * 0.5210% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HA TRP 87 13.53 +/- 0.21 0.011% * 0.3160% (0.53 0.02 6.24) = 0.000% HN ALA 61 - HA TRP 87 19.88 +/- 0.30 0.001% * 0.5545% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HA TRP 87 23.10 +/- 0.48 0.000% * 0.1337% (0.22 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 2950 (7.72, 3.41, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.02, residual support = 65.7: O HE3 TRP 87 - HB2 TRP 87 2.59 +/- 0.04 99.902% * 98.3317% (0.99 3.02 65.66) = 99.999% kept HN ALA 91 - HB2 TRP 87 8.48 +/- 0.56 0.090% * 0.5699% (0.87 0.02 0.02) = 0.001% HN TRP 27 - HB2 TRP 87 12.70 +/- 0.32 0.007% * 0.3457% (0.53 0.02 6.24) = 0.000% HN ALA 61 - HB2 TRP 87 17.42 +/- 0.29 0.001% * 0.6065% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HB2 TRP 87 21.08 +/- 0.45 0.000% * 0.1463% (0.22 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2951 (7.72, 2.50, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.974, support = 0.0196, residual support = 64.5: O HE3 TRP 87 - HB3 TRP 87 4.09 +/- 0.02 97.932% * 28.0743% (0.99 0.02 65.66) = 98.245% kept HN ALA 91 - HB3 TRP 87 8.04 +/- 0.54 1.880% * 24.5699% (0.87 0.02 0.02) = 1.650% HN TRP 27 - HB3 TRP 87 11.83 +/- 0.28 0.170% * 14.9024% (0.53 0.02 6.24) = 0.091% HN ALA 61 - HB3 TRP 87 18.02 +/- 0.34 0.014% * 26.1473% (0.92 0.02 0.02) = 0.013% HN GLN 17 - HB3 TRP 87 21.37 +/- 0.45 0.005% * 6.3061% (0.22 0.02 0.02) = 0.001% Distance limit 3.28 A violated in 20 structures by 0.81 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.9, support = 2.18, residual support = 13.4: QD1 ILE 89 - HB2 TRP 87 2.69 +/- 0.18 96.679% * 49.8443% (0.90 2.19 13.18) = 96.755% kept QG2 VAL 83 - HB2 TRP 87 4.78 +/- 0.08 3.246% * 49.7869% (1.00 1.96 19.07) = 3.245% kept QD2 LEU 31 - HB2 TRP 87 9.00 +/- 0.47 0.075% * 0.3689% (0.73 0.02 2.22) = 0.001% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2953 (0.11, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.421, support = 3.3, residual support = 13.9: T QD1 ILE 89 - HB3 TRP 87 3.45 +/- 0.26 60.558% * 81.4884% (0.45 3.54 13.18) = 87.832% kept QG2 VAL 83 - HB3 TRP 87 3.75 +/- 0.14 37.860% * 18.0461% (0.22 1.58 19.07) = 12.160% kept QG2 VAL 75 - HB3 TRP 87 6.39 +/- 0.27 1.536% * 0.2856% (0.28 0.02 0.02) = 0.008% QG2 VAL 42 - HB3 TRP 87 11.42 +/- 0.37 0.046% * 0.1799% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2954 (1.25, 2.50, 28.05 ppm): 11 chemical-shift based assignments, quality = 0.223, support = 0.75, residual support = 13.2: HG12 ILE 89 - HB3 TRP 87 2.58 +/- 0.46 99.875% * 54.8868% (0.22 0.75 13.18) = 99.989% kept QB ALA 91 - HB3 TRP 87 8.80 +/- 0.68 0.076% * 5.7027% (0.87 0.02 0.02) = 0.008% HG2 LYS+ 74 - HB3 TRP 87 12.45 +/- 0.55 0.011% * 5.8960% (0.90 0.02 0.02) = 0.001% QG2 ILE 56 - HB3 TRP 87 11.76 +/- 0.33 0.017% * 2.7027% (0.41 0.02 0.02) = 0.001% QB ALA 34 - HB3 TRP 87 12.72 +/- 0.40 0.010% * 1.6393% (0.25 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TRP 87 16.56 +/- 0.37 0.002% * 5.7027% (0.87 0.02 0.02) = 0.000% HG LEU 71 - HB3 TRP 87 16.56 +/- 0.69 0.002% * 5.7027% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 TRP 87 18.07 +/- 0.45 0.001% * 6.5596% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB3 TRP 87 18.30 +/- 0.47 0.001% * 6.0688% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 TRP 87 16.29 +/- 0.79 0.002% * 1.1513% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB3 TRP 87 22.03 +/- 1.15 0.000% * 3.9875% (0.61 0.02 0.02) = 0.000% Distance limit 3.93 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 = 11.2: O HN ALA 88 - HA ALA 88 2.23 +/- 0.01 99.999% * 91.1240% (0.38 1.63 11.23) = 100.000% kept HN LEU 31 - HA ALA 88 18.18 +/- 0.27 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ALA 88 20.19 +/- 0.67 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - HA ALA 88 19.93 +/- 0.50 0.000% * 1.3336% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - HA ALA 88 22.76 +/- 0.41 0.000% * 2.3819% (0.80 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2956 (7.84, 1.31, 16.77 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.88, residual support = 11.2: O HN ALA 88 - QB ALA 88 2.93 +/- 0.06 99.987% * 92.2044% (0.38 1.88 11.23) = 100.000% kept HN LEU 31 - QB ALA 88 15.18 +/- 0.25 0.005% * 2.2662% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 88 16.45 +/- 0.61 0.003% * 2.2662% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 88 16.53 +/- 0.44 0.003% * 1.1713% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 88 18.22 +/- 0.36 0.002% * 2.0919% (0.80 0.02 0.02) = 0.000% Distance limit 3.55 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 = 214.8: QD1 ILE 89 - HA ILE 89 2.83 +/- 0.38 99.617% * 99.6619% (0.92 5.98 214.78) = 99.999% kept QG2 VAL 83 - HA ILE 89 7.59 +/- 0.23 0.368% * 0.2481% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - HA ILE 89 12.69 +/- 0.44 0.015% * 0.0901% (0.25 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.03 A, kept. Peak 2958 (8.62, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.36, residual support = 40.0: O HN GLN 90 - HA ILE 89 2.73 +/- 0.33 98.681% * 99.4873% (0.99 6.36 39.96) = 99.999% kept HN GLY 109 - HA ILE 89 5.94 +/- 0.48 1.286% * 0.0878% (0.28 0.02 0.02) = 0.001% HN SER 82 - HA ILE 89 11.00 +/- 0.34 0.028% * 0.1416% (0.45 0.02 0.02) = 0.000% HN ILE 103 - HA ILE 89 14.74 +/- 0.59 0.005% * 0.2833% (0.90 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.04 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.99, residual support = 214.8: O HN ILE 89 - HA ILE 89 2.87 +/- 0.04 99.992% * 98.8738% (0.76 5.99 214.78) = 100.000% kept HN CYS 21 - HA ILE 89 14.97 +/- 0.57 0.005% * 0.3874% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 17.48 +/- 0.46 0.002% * 0.4087% (0.95 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 24.13 +/- 0.45 0.000% * 0.2446% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 89 21.22 +/- 0.39 0.001% * 0.0855% (0.20 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2960 (7.73, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.49, residual support = 7.83: HN ALA 91 - HA ILE 89 3.45 +/- 0.41 97.743% * 97.3086% (0.95 2.49 7.83) = 99.990% kept HE3 TRP 87 - HA ILE 89 7.38 +/- 0.26 1.234% * 0.5015% (0.61 0.02 13.18) = 0.007% HD1 TRP 87 - HA ILE 89 7.65 +/- 0.17 1.001% * 0.3103% (0.38 0.02 13.18) = 0.003% HN TRP 27 - HA ILE 89 15.85 +/- 0.45 0.012% * 0.7980% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 89 17.00 +/- 0.43 0.008% * 0.7416% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ILE 89 22.75 +/- 0.38 0.001% * 0.3399% (0.41 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.01 A, kept. Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 5.31, residual support = 214.7: O T QD1 ILE 89 - HB ILE 89 3.03 +/- 0.14 86.880% * 99.4557% (0.74 5.31 214.78) = 99.982% kept QG2 VAL 83 - HB ILE 89 5.38 +/- 0.30 2.946% * 0.2785% (0.55 0.02 0.02) = 0.009% T QD1 ILE 89 - HB VAL 43 4.63 +/- 0.30 7.278% * 0.0817% (0.16 0.02 0.02) = 0.007% QG2 VAL 83 - HB VAL 43 6.24 +/- 0.50 1.307% * 0.0608% (0.12 0.02 0.02) = 0.001% T QD2 LEU 31 - HB VAL 43 5.98 +/- 0.26 1.546% * 0.0221% (0.04 0.02 0.02) = 0.000% QD2 LEU 31 - HB ILE 89 10.95 +/- 0.51 0.042% * 0.1011% (0.20 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.03 A, kept. Peak 2962 (-0.07, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.785, support = 4.97, residual support = 214.8: O T HG13 ILE 89 - HB ILE 89 2.25 +/- 0.03 99.717% * 99.9123% (0.78 4.97 214.78) = 100.000% kept T HG13 ILE 89 - HB VAL 43 6.12 +/- 0.45 0.283% * 0.0877% (0.17 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2963 (7.92, 1.74, 34.76 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 5.56, residual support = 214.8: O HN ILE 89 - HB ILE 89 2.68 +/- 0.07 99.828% * 98.4513% (0.61 5.56 214.78) = 100.000% kept HN ILE 89 - HB VAL 43 8.85 +/- 0.40 0.082% * 0.0773% (0.13 0.02 0.02) = 0.000% HN CYS 21 - HB VAL 43 9.28 +/- 0.56 0.064% * 0.0907% (0.16 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 89 12.42 +/- 0.57 0.011% * 0.4155% (0.72 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 18.54 +/- 0.32 0.001% * 0.4382% (0.76 0.02 0.02) = 0.000% HN ILE 119 - HB VAL 43 14.68 +/- 0.34 0.004% * 0.0957% (0.17 0.02 0.02) = 0.000% HN LYS+ 33 - HB VAL 43 13.13 +/- 0.25 0.007% * 0.0200% (0.03 0.02 0.02) = 0.000% HN SER 37 - HB VAL 43 15.65 +/- 0.28 0.003% * 0.0573% (0.10 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 22.39 +/- 0.44 0.000% * 0.2623% (0.45 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 89 19.01 +/- 0.44 0.001% * 0.0917% (0.16 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 2964 (5.61, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 ILE 89 8.13 +/- 0.26 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.55 A violated in 20 structures by 4.57 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.932, support = 0.0197, residual support = 13.0: HD1 TRP 87 - QG2 ILE 89 6.20 +/- 0.22 97.075% * 23.9067% (0.95 0.02 13.18) = 98.492% kept HN TRP 27 - QG2 ILE 89 11.80 +/- 0.51 2.123% * 8.6206% (0.34 0.02 0.02) = 0.777% HN LYS+ 102 - QG2 ILE 89 15.02 +/- 0.49 0.500% * 20.2366% (0.80 0.02 0.02) = 0.430% HN THR 39 - QG2 ILE 89 17.86 +/- 0.34 0.172% * 23.3294% (0.92 0.02 0.02) = 0.171% HN GLU- 36 - QG2 ILE 89 18.77 +/- 0.50 0.129% * 23.9067% (0.95 0.02 0.02) = 0.131% Distance limit 3.61 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 2966 (8.63, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 7.2, residual support = 40.0: HN GLN 90 - QG2 ILE 89 1.85 +/- 0.31 99.983% * 99.1842% (0.61 7.20 39.96) = 100.000% kept HN SER 82 - QG2 ILE 89 8.87 +/- 0.22 0.014% * 0.4190% (0.92 0.02 0.02) = 0.000% HN ILE 103 - QG2 ILE 89 12.56 +/- 0.39 0.002% * 0.1866% (0.41 0.02 0.02) = 0.000% HN SER 117 - QG2 ILE 89 14.35 +/- 0.36 0.001% * 0.0700% (0.15 0.02 0.02) = 0.000% HN GLY 16 - QG2 ILE 89 18.46 +/- 0.56 0.000% * 0.1401% (0.31 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2967 (3.06, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 0.75, residual support = 12.3: T HB2 PHE 45 - QG2 ILE 89 2.52 +/- 0.33 99.939% * 95.9593% (0.97 0.75 12.34) = 99.999% kept QE LYS+ 111 - QG2 ILE 89 10.76 +/- 0.65 0.029% * 2.6456% (1.00 0.02 0.02) = 0.001% HB2 CYS 21 - QG2 ILE 89 9.96 +/- 0.60 0.032% * 1.3950% (0.53 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2968 (2.29, 0.63, 17.89 ppm): 11 chemical-shift based assignments, quality = 0.154, support = 5.15, residual support = 39.9: QG GLN 90 - QG2 ILE 89 3.79 +/- 0.17 94.015% * 89.1740% (0.15 5.15 39.96) = 99.915% kept HG2 MET 92 - QG2 ILE 89 7.11 +/- 0.55 2.763% * 1.6297% (0.73 0.02 0.02) = 0.054% HB2 GLU- 79 - QG2 ILE 89 8.70 +/- 0.67 0.780% * 1.2706% (0.57 0.02 0.02) = 0.012% HB2 ASP- 44 - QG2 ILE 89 7.77 +/- 0.39 1.324% * 0.6240% (0.28 0.02 0.02) = 0.010% QG GLU- 114 - QG2 ILE 89 10.03 +/- 0.56 0.303% * 1.4518% (0.65 0.02 0.02) = 0.005% HG2 PRO 52 - QG2 ILE 89 8.71 +/- 0.37 0.688% * 0.4997% (0.22 0.02 0.02) = 0.004% HB3 PHE 72 - QG2 ILE 89 11.95 +/- 0.75 0.103% * 0.4441% (0.20 0.02 0.02) = 0.001% QG GLU- 15 - QG2 ILE 89 17.07 +/- 0.90 0.012% * 0.8423% (0.38 0.02 0.02) = 0.000% HG3 GLU- 36 - QG2 ILE 89 21.46 +/- 0.51 0.003% * 1.6297% (0.73 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 89 18.21 +/- 1.27 0.008% * 0.5596% (0.25 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 89 25.04 +/- 2.21 0.001% * 1.8746% (0.84 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 5 structures by 0.17 A, kept. Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 12.3: T HB3 PHE 45 - QG2 ILE 89 2.45 +/- 0.42 99.542% * 82.4453% (0.49 0.75 12.34) = 99.990% kept HG3 MET 96 - QG2 ILE 89 7.44 +/- 0.47 0.233% * 1.5407% (0.34 0.02 0.02) = 0.004% HB3 ASP- 86 - QG2 ILE 89 8.89 +/- 0.22 0.077% * 4.5168% (1.00 0.02 0.02) = 0.004% HB VAL 107 - QG2 ILE 89 8.30 +/- 0.28 0.130% * 0.6969% (0.15 0.02 0.02) = 0.001% QE LYS+ 112 - QG2 ILE 89 11.93 +/- 0.50 0.013% * 2.1985% (0.49 0.02 0.02) = 0.000% HB3 ASP- 62 - QG2 ILE 89 14.57 +/- 0.52 0.004% * 3.4518% (0.76 0.02 0.02) = 0.000% HG2 GLU- 29 - QG2 ILE 89 17.04 +/- 0.62 0.001% * 4.3590% (0.97 0.02 0.02) = 0.000% HG2 GLU- 36 - QG2 ILE 89 20.61 +/- 0.90 0.000% * 0.7910% (0.18 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2970 (1.34, 0.63, 17.89 ppm): 12 chemical-shift based assignments, quality = 0.474, support = 2.03, residual support = 11.5: QB ALA 84 - QG2 ILE 89 3.12 +/- 0.16 91.712% * 40.5690% (0.49 1.90 11.87) = 93.182% kept QB ALA 88 - QG2 ILE 89 5.09 +/- 0.18 5.154% * 52.4427% (0.31 3.87 6.99) = 6.769% kept HB3 LEU 80 - QG2 ILE 89 6.91 +/- 0.76 0.976% * 0.8709% (0.99 0.02 0.02) = 0.021% HB3 PRO 93 - QG2 ILE 89 6.28 +/- 0.21 1.468% * 0.3940% (0.45 0.02 0.02) = 0.014% HB3 ASP- 44 - QG2 ILE 89 7.61 +/- 0.30 0.461% * 0.7622% (0.87 0.02 0.02) = 0.009% HG2 LYS+ 111 - QG2 ILE 89 10.09 +/- 0.68 0.095% * 0.8480% (0.97 0.02 0.02) = 0.002% HG LEU 98 - QG2 ILE 89 10.40 +/- 0.91 0.076% * 0.5330% (0.61 0.02 0.02) = 0.001% HB2 LEU 63 - QG2 ILE 89 11.76 +/- 0.35 0.033% * 0.8312% (0.95 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 ILE 89 13.34 +/- 0.54 0.016% * 0.8709% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 ILE 89 16.61 +/- 0.28 0.004% * 0.6715% (0.76 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 18.84 +/- 0.42 0.002% * 0.6381% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 20.32 +/- 0.63 0.001% * 0.5684% (0.65 0.02 0.02) = 0.000% Distance limit 3.42 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 = 214.8: O T HG13 ILE 89 - QG2 ILE 89 2.84 +/- 0.17 100.000% *100.0000% (0.98 5.69 214.78) = 100.000% kept Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2972 (0.10, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 214.8: T QD1 ILE 89 - QG2 ILE 89 1.73 +/- 0.03 99.922% * 99.6797% (0.92 6.31 214.78) = 100.000% kept T QG2 VAL 83 - QG2 ILE 89 5.78 +/- 0.26 0.074% * 0.2350% (0.69 0.02 0.02) = 0.000% QD2 LEU 31 - QG2 ILE 89 9.54 +/- 0.42 0.004% * 0.0853% (0.25 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2973 (0.10, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.57, residual support = 214.8: O T QD1 ILE 89 - HG12 ILE 89 2.15 +/- 0.01 99.699% * 99.3467% (0.92 5.57 214.78) = 99.999% kept QG2 VAL 83 - HG12 ILE 89 5.78 +/- 0.35 0.281% * 0.2655% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - HG12 ILE 89 10.62 +/- 0.49 0.007% * 0.0964% (0.25 0.02 0.02) = 0.000% QD2 LEU 31 - HG3 LYS+ 99 9.94 +/- 0.70 0.011% * 0.0391% (0.10 0.02 0.02) = 0.000% T QD1 ILE 89 - HG3 LYS+ 99 14.86 +/- 0.34 0.001% * 0.1447% (0.37 0.02 0.02) = 0.000% QG2 VAL 83 - HG3 LYS+ 99 15.32 +/- 0.59 0.001% * 0.1077% (0.28 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2974 (-0.07, 1.22, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.15, residual support = 214.8: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% * 99.8426% (0.98 5.15 214.78) = 100.000% kept T HG13 ILE 89 - HG3 LYS+ 99 18.50 +/- 0.50 0.000% * 0.1574% (0.40 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2975 (0.08, -0.08, 26.04 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 5.27, residual support = 214.8: O T QD1 ILE 89 - HG13 ILE 89 2.15 +/- 0.01 99.024% * 99.2755% (0.90 5.27 214.78) = 99.996% kept QG2 VAL 83 - HG13 ILE 89 4.70 +/- 0.24 0.963% * 0.4197% (1.00 0.02 0.02) = 0.004% QD2 LEU 31 - HG13 ILE 89 9.54 +/- 0.50 0.014% * 0.3048% (0.73 0.02 0.02) = 0.000% Distance limit 3.23 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 = 214.8: O T QG2 ILE 89 - HG13 ILE 89 2.84 +/- 0.17 99.599% * 99.9064% (0.84 5.69 214.78) = 100.000% kept QG1 VAL 83 - HG13 ILE 89 7.21 +/- 0.22 0.401% * 0.0936% (0.22 0.02 0.02) = 0.000% Distance limit 3.55 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 = 214.8: O T HB ILE 89 - HG13 ILE 89 2.25 +/- 0.03 99.702% * 98.8347% (0.49 4.97 214.78) = 99.999% kept T HB VAL 43 - HG13 ILE 89 6.12 +/- 0.45 0.283% * 0.3973% (0.49 0.02 0.02) = 0.001% QD LYS+ 81 - HG13 ILE 89 10.07 +/- 0.68 0.014% * 0.3356% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG13 ILE 89 16.79 +/- 0.42 0.001% * 0.3064% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG13 ILE 89 16.10 +/- 0.41 0.001% * 0.1260% (0.15 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2978 (7.92, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.51, residual support = 214.8: HN ILE 89 - HG13 ILE 89 2.82 +/- 0.33 99.972% * 98.7775% (0.76 5.51 214.78) = 100.000% kept HN CYS 21 - HG13 ILE 89 12.16 +/- 0.59 0.022% * 0.4206% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 17.51 +/- 0.35 0.002% * 0.4436% (0.95 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 20.50 +/- 0.48 0.001% * 0.2655% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG13 ILE 89 17.41 +/- 0.43 0.002% * 0.0928% (0.20 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2979 (7.92, 1.22, 26.04 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 5.75, residual support = 214.8: HN ILE 89 - HG12 ILE 89 1.90 +/- 0.05 99.992% * 98.2221% (0.76 5.75 214.78) = 100.000% kept HN SER 37 - HG3 LYS+ 99 9.88 +/- 0.76 0.006% * 0.1027% (0.23 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 89 13.82 +/- 0.54 0.001% * 0.4012% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 17.35 +/- 0.40 0.000% * 0.4232% (0.95 0.02 0.02) = 0.000% HN LYS+ 33 - HG3 LYS+ 99 13.11 +/- 0.84 0.001% * 0.0359% (0.08 0.02 0.02) = 0.000% HN ILE 119 - HG3 LYS+ 99 16.99 +/- 0.38 0.000% * 0.1716% (0.38 0.02 0.02) = 0.000% HN CYS 21 - HG3 LYS+ 99 19.90 +/- 0.99 0.000% * 0.1627% (0.36 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 21.55 +/- 0.48 0.000% * 0.2533% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG12 ILE 89 18.71 +/- 0.44 0.000% * 0.0885% (0.20 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 20.44 +/- 0.41 0.000% * 0.1387% (0.31 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2980 (-0.07, 0.09, 9.19 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.27, residual support = 214.8: O T HG13 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 100.000% *100.0000% (0.98 5.27 214.78) = 100.000% kept Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 2981 (0.64, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.31, residual support = 214.8: T QG2 ILE 89 - QD1 ILE 89 1.73 +/- 0.03 99.985% * 99.9156% (0.84 6.31 214.78) = 100.000% kept T QG1 VAL 83 - QD1 ILE 89 7.52 +/- 0.30 0.015% * 0.0844% (0.22 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2982 (1.22, 0.09, 9.19 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 5.57, residual support = 214.8: O T HG12 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 99.967% * 98.8126% (1.00 5.57 214.78) = 100.000% kept HG2 LYS+ 74 - QD1 ILE 89 9.04 +/- 0.35 0.019% * 0.1731% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 89 10.39 +/- 0.56 0.008% * 0.3486% (0.98 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 13.55 +/- 0.46 0.002% * 0.1871% (0.53 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 ILE 89 13.81 +/- 0.57 0.001% * 0.1213% (0.34 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD1 ILE 89 14.86 +/- 0.34 0.001% * 0.1594% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 ILE 89 14.58 +/- 0.94 0.001% * 0.0989% (0.28 0.02 0.02) = 0.000% HG13 ILE 19 - QD1 ILE 89 14.73 +/- 0.36 0.001% * 0.0989% (0.28 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2983 (1.75, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 5.31, residual support = 214.7: O T HB ILE 89 - QD1 ILE 89 3.03 +/- 0.14 92.130% * 98.9083% (0.49 5.31 214.78) = 99.968% kept T HB VAL 43 - QD1 ILE 89 4.63 +/- 0.30 7.736% * 0.3723% (0.49 0.02 0.02) = 0.032% QD LYS+ 81 - QD1 ILE 89 9.53 +/- 0.65 0.103% * 0.3144% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD1 ILE 89 13.32 +/- 0.32 0.013% * 0.2870% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 89 12.72 +/- 0.31 0.017% * 0.1180% (0.15 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2984 (1.95, 0.09, 9.19 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 0.02, residual support = 0.02: T HB3 MET 96 - QD1 ILE 89 3.23 +/- 0.12 99.914% * 15.0865% (0.53 0.02 0.02) = 99.895% kept HB VAL 18 - QD1 ILE 89 12.29 +/- 0.74 0.036% * 17.3922% (0.61 0.02 0.02) = 0.041% HB2 LEU 40 - QD1 ILE 89 13.78 +/- 0.43 0.017% * 25.7165% (0.90 0.02 0.02) = 0.029% HB3 ARG+ 54 - QD1 ILE 89 14.25 +/- 0.31 0.014% * 24.8734% (0.87 0.02 0.02) = 0.023% HB2 LEU 67 - QD1 ILE 89 13.79 +/- 0.46 0.017% * 9.7812% (0.34 0.02 0.02) = 0.011% HB3 GLU- 14 - QD1 ILE 89 20.27 +/- 1.53 0.002% * 7.1501% (0.25 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2985 (2.49, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.54, residual support = 13.2: T HB3 TRP 87 - QD1 ILE 89 3.45 +/- 0.26 88.829% * 99.0852% (0.76 3.54 13.18) = 99.987% kept HG3 MET 96 - QD1 ILE 89 5.10 +/- 0.49 11.155% * 0.0992% (0.14 0.02 0.02) = 0.013% HG3 GLN 116 - QD1 ILE 89 15.38 +/- 0.37 0.012% * 0.6120% (0.84 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 ILE 89 18.99 +/- 0.74 0.003% * 0.2037% (0.28 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.498, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 9.89 +/- 0.26 58.141% * 62.4025% (0.57 0.02 0.02) = 69.746% kept HB THR 118 - QD1 ILE 89 10.45 +/- 0.28 41.859% * 37.5975% (0.34 0.02 0.02) = 30.254% kept Distance limit 2.95 A violated in 20 structures by 6.07 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.98, residual support = 12.3: QD PHE 45 - QD1 ILE 89 2.67 +/- 0.15 99.987% * 95.0549% (0.45 1.98 12.34) = 100.000% kept HD2 HIS 122 - QD1 ILE 89 12.45 +/- 0.35 0.010% * 2.1195% (0.99 0.02 0.02) = 0.000% HE22 GLN 116 - QD1 ILE 89 17.00 +/- 0.63 0.002% * 2.0961% (0.98 0.02 0.02) = 0.000% HE22 GLN 17 - QD1 ILE 89 19.13 +/- 0.72 0.001% * 0.7294% (0.34 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.636, support = 2.03, residual support = 13.2: HN TRP 87 - QD1 ILE 89 5.13 +/- 0.24 19.043% * 81.0480% (0.97 2.30 13.18) = 52.103% kept HE3 TRP 87 - QD1 ILE 89 3.99 +/- 0.20 80.929% * 17.5312% (0.28 1.73 13.18) = 47.896% kept HN GLN 17 - QD1 ILE 89 16.68 +/- 0.21 0.015% * 0.7301% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 89 17.43 +/- 0.92 0.013% * 0.6907% (0.95 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 2989 (7.92, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.88, residual support = 214.8: HN ILE 89 - QD1 ILE 89 3.54 +/- 0.08 99.782% * 98.8538% (0.76 5.88 214.78) = 99.999% kept HN CYS 21 - QD1 ILE 89 10.57 +/- 0.35 0.146% * 0.3943% (0.90 0.02 0.02) = 0.001% HN ILE 119 - QD1 ILE 89 12.70 +/- 0.25 0.048% * 0.4159% (0.95 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 17.31 +/- 0.29 0.007% * 0.2489% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 89 15.11 +/- 0.29 0.017% * 0.0870% (0.20 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2990 (8.61, 2.27, 34.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.68, residual support = 89.8: HN GLN 90 - QG GLN 90 2.71 +/- 0.36 99.806% * 99.2289% (0.69 5.68 89.78) = 99.999% kept HN GLY 109 - QG GLN 90 8.18 +/- 1.63 0.191% * 0.3492% (0.69 0.02 0.02) = 0.001% HN ILE 103 - QG GLN 90 15.96 +/- 0.91 0.003% * 0.4218% (0.83 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2991 (8.62, 1.87, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.59, residual support = 89.8: O HN GLN 90 - HB3 GLN 90 3.67 +/- 0.19 98.740% * 99.4174% (0.83 5.59 89.78) = 99.998% kept HN SER 82 - HB3 GLN 90 9.08 +/- 1.79 0.716% * 0.1609% (0.37 0.02 0.02) = 0.001% HN GLY 109 - HB3 GLN 90 9.41 +/- 1.17 0.539% * 0.0998% (0.23 0.02 0.02) = 0.001% HN ILE 103 - HB3 GLN 90 18.75 +/- 0.69 0.006% * 0.3219% (0.75 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.08 A, kept. Peak 2992 (8.04, 2.15, 31.73 ppm): 8 chemical-shift based assignments, quality = 0.161, support = 3.81, residual support = 53.4: O HN GLU- 79 - HB3 GLU- 79 3.09 +/- 0.36 97.204% * 91.8019% (0.16 3.81 53.40) = 99.950% kept HN SER 85 - HB2 GLN 90 6.27 +/- 0.98 2.077% * 1.8286% (0.61 0.02 0.02) = 0.043% HN GLU- 79 - HB2 GLN 90 8.72 +/- 1.89 0.435% * 0.6653% (0.22 0.02 0.02) = 0.003% HN SER 85 - HB3 GLU- 79 9.44 +/- 0.30 0.150% * 1.3233% (0.44 0.02 0.02) = 0.002% HN THR 94 - HB2 GLN 90 10.01 +/- 0.55 0.106% * 1.6436% (0.55 0.02 0.02) = 0.002% HN THR 94 - HB3 GLU- 79 12.65 +/- 0.77 0.022% * 1.1894% (0.40 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.46 +/- 0.64 0.005% * 0.6499% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 22.25 +/- 0.98 0.001% * 0.8980% (0.30 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2993 (4.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.567, support = 4.13, residual support = 53.3: O T HA GLU- 79 - HB3 GLU- 79 2.85 +/- 0.11 84.130% * 92.5308% (0.57 4.13 53.40) = 99.897% kept HB THR 77 - HB2 GLN 90 4.61 +/- 1.74 13.447% * 0.5058% (0.64 0.02 0.02) = 0.087% HA SER 85 - HB2 GLN 90 5.55 +/- 0.58 2.153% * 0.5058% (0.64 0.02 0.02) = 0.014% HB THR 77 - HB3 GLU- 79 8.37 +/- 0.44 0.143% * 0.3661% (0.46 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 9.77 +/- 1.87 0.078% * 0.6192% (0.78 0.02 0.02) = 0.001% HA SER 85 - HB3 GLU- 79 11.79 +/- 0.30 0.017% * 0.3661% (0.46 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 13.35 +/- 0.57 0.008% * 0.4587% (0.58 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.82 +/- 0.63 0.011% * 0.3320% (0.42 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 15.09 +/- 0.75 0.004% * 0.5480% (0.69 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 17.38 +/- 1.11 0.002% * 0.3966% (0.50 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.81 +/- 1.07 0.002% * 0.2588% (0.33 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 19.07 +/- 0.62 0.001% * 0.5665% (0.72 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.67 +/- 0.64 0.002% * 0.3576% (0.45 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 20.33 +/- 0.50 0.001% * 0.4100% (0.52 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 23.70 +/- 0.39 0.000% * 0.4325% (0.55 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 27.25 +/- 0.47 0.000% * 0.5976% (0.76 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 29.57 +/- 2.38 0.000% * 0.3140% (0.40 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 38.41 +/- 2.79 0.000% * 0.4339% (0.55 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2994 (1.30, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.821, support = 0.02, residual support = 0.02: QG2 THR 77 - QG GLN 90 4.42 +/- 1.14 71.226% * 37.2292% (0.88 0.02 0.02) = 77.970% kept QB ALA 88 - QG GLN 90 5.51 +/- 0.89 28.651% * 26.0896% (0.62 0.02 0.02) = 21.979% kept QG2 THR 23 - QG GLN 90 12.53 +/- 2.04 0.117% * 14.2548% (0.34 0.02 0.02) = 0.049% HG2 LYS+ 99 - QG GLN 90 21.29 +/- 0.72 0.004% * 9.4707% (0.22 0.02 0.02) = 0.001% HG2 LYS+ 38 - QG GLN 90 24.69 +/- 1.10 0.002% * 12.9557% (0.31 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 10 structures by 0.44 A, eliminated. Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.385, support = 0.0193, residual support = 0.0193: QG LYS+ 81 - QG GLN 90 5.59 +/- 2.35 88.344% * 3.4351% (0.18 0.02 0.02) = 66.583% kept HB3 LYS+ 111 - QG GLN 90 13.11 +/- 1.85 7.005% * 17.3580% (0.90 0.02 0.02) = 26.677% kept HD3 LYS+ 74 - QG GLN 90 13.23 +/- 1.37 0.822% * 17.3194% (0.89 0.02 0.02) = 3.125% kept HG2 LYS+ 106 - QG GLN 90 13.11 +/- 1.41 3.048% * 2.6782% (0.14 0.02 0.02) = 1.791% HB3 LYS+ 121 - QG GLN 90 19.57 +/- 0.99 0.181% * 17.0143% (0.88 0.02 0.02) = 0.675% HG LEU 104 - QG GLN 90 19.06 +/- 0.74 0.177% * 17.0143% (0.88 0.02 0.02) = 0.661% HD2 LYS+ 121 - QG GLN 90 19.80 +/- 1.66 0.241% * 3.8645% (0.20 0.02 0.02) = 0.204% QD LYS+ 66 - QG GLN 90 21.94 +/- 0.70 0.065% * 9.8273% (0.51 0.02 0.02) = 0.140% HG2 LYS+ 33 - QG GLN 90 21.09 +/- 1.50 0.055% * 8.4490% (0.44 0.02 0.02) = 0.101% HG2 LYS+ 65 - QG GLN 90 21.57 +/- 0.91 0.063% * 3.0399% (0.16 0.02 0.02) = 0.042% Distance limit 3.76 A violated in 11 structures by 1.72 A, eliminated. Peak unassigned. Peak 2996 (2.26, 1.89, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 61.8: O HG3 MET 92 - HB2 MET 92 2.55 +/- 0.22 99.540% * 94.9153% (0.73 2.96 61.78) = 99.997% kept T QG GLN 90 - HB2 MET 92 7.66 +/- 1.33 0.440% * 0.7079% (0.80 0.02 0.02) = 0.003% HB2 ASP- 44 - HB2 MET 92 12.92 +/- 0.78 0.008% * 0.5362% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 16.10 +/- 0.61 0.002% * 0.8821% (1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 MET 92 13.25 +/- 1.24 0.008% * 0.1548% (0.18 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 18.79 +/- 1.12 0.001% * 0.6419% (0.73 0.02 0.02) = 0.000% T HB2 ASP- 105 - HB2 MET 92 16.50 +/- 0.74 0.002% * 0.3016% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 25.62 +/- 0.96 0.000% * 0.7384% (0.84 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 MET 92 25.99 +/- 1.41 0.000% * 0.5719% (0.65 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 MET 92 24.90 +/- 0.76 0.000% * 0.4303% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 MET 92 27.31 +/- 0.67 0.000% * 0.1196% (0.14 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2997 (8.47, 1.89, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.65, residual support = 61.8: O HN MET 92 - HB2 MET 92 3.13 +/- 0.41 99.740% * 98.5249% (0.92 3.65 61.78) = 99.999% kept HN THR 46 - HB2 MET 92 9.37 +/- 0.56 0.169% * 0.5829% (1.00 0.02 0.02) = 0.001% HN LYS+ 112 - HB2 MET 92 10.73 +/- 0.62 0.087% * 0.1624% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 MET 92 17.27 +/- 0.74 0.004% * 0.4678% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 40.06 +/- 2.32 0.000% * 0.2619% (0.45 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 2998 (4.89, 1.89, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.87, residual support = 61.8: O T HA MET 92 - HB2 MET 92 2.98 +/- 0.06 99.998% * 98.9770% (0.61 3.87 61.78) = 100.000% kept HA HIS 122 - HB2 MET 92 22.19 +/- 0.54 0.001% * 0.6760% (0.80 0.02 0.02) = 0.000% HA VAL 41 - HB2 MET 92 20.58 +/- 0.40 0.001% * 0.3471% (0.41 0.02 0.02) = 0.000% Distance limit 3.94 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 = 61.8: O HG3 MET 92 - HB3 MET 92 2.87 +/- 0.28 99.741% * 95.3626% (0.73 3.26 61.78) = 99.998% kept QG GLN 90 - HB3 MET 92 8.55 +/- 1.01 0.208% * 0.6456% (0.80 0.02 0.02) = 0.001% HB2 ASP- 44 - HB3 MET 92 11.86 +/- 0.75 0.023% * 0.4890% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 14.76 +/- 0.53 0.006% * 0.8045% (1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 92 13.05 +/- 1.42 0.014% * 0.1412% (0.18 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 MET 92 15.72 +/- 0.77 0.005% * 0.2750% (0.34 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 17.76 +/- 1.09 0.002% * 0.5855% (0.73 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 25.40 +/- 1.08 0.000% * 0.6735% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 25.14 +/- 1.51 0.000% * 0.5216% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 24.04 +/- 0.94 0.000% * 0.3925% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 92 26.77 +/- 0.43 0.000% * 0.1091% (0.14 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3000 (4.89, 1.69, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.19, residual support = 61.8: O T HA MET 92 - HB3 MET 92 2.76 +/- 0.15 99.999% * 99.0547% (0.61 4.19 61.78) = 100.000% kept HA HIS 122 - HB3 MET 92 21.07 +/- 0.62 0.001% * 0.6246% (0.80 0.02 0.02) = 0.000% HA VAL 41 - HB3 MET 92 19.87 +/- 0.38 0.001% * 0.3207% (0.41 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3001 (4.89, 2.31, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 61.8: O T HA MET 92 - HG2 MET 92 2.47 +/- 0.23 100.000% * 98.4188% (0.61 2.49 61.78) = 100.000% kept HA HIS 122 - HG2 MET 92 23.00 +/- 0.90 0.000% * 1.0448% (0.80 0.02 0.02) = 0.000% HA VAL 41 - HG2 MET 92 21.61 +/- 0.76 0.000% * 0.5364% (0.41 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.303, support = 0.0199, residual support = 2.82: HB2 SER 37 - QG2 THR 39 3.99 +/- 0.55 98.123% * 10.7941% (0.30 0.02 2.92) = 96.471% kept HA1 GLY 16 - QG2 THR 39 8.89 +/- 0.99 1.530% * 21.7367% (0.60 0.02 0.02) = 3.030% kept HA LYS+ 66 - QG2 THR 39 10.84 +/- 0.39 0.310% * 16.6488% (0.46 0.02 0.02) = 0.470% HA1 GLY 16 - QG2 THR 23 18.91 +/- 0.33 0.011% * 12.1974% (0.33 0.02 0.02) = 0.013% HB2 SER 37 - QG2 THR 23 18.64 +/- 0.56 0.013% * 6.0571% (0.17 0.02 0.02) = 0.007% HA LYS+ 66 - QB ALA 91 22.43 +/- 1.04 0.004% * 7.8619% (0.22 0.02 0.02) = 0.003% HA1 GLY 16 - QB ALA 91 23.87 +/- 0.76 0.003% * 10.2645% (0.28 0.02 0.02) = 0.003% HA LYS+ 66 - QG2 THR 23 23.39 +/- 0.24 0.003% * 9.3424% (0.26 0.02 0.02) = 0.003% HB2 SER 37 - QB ALA 91 25.41 +/- 0.68 0.002% * 5.0972% (0.14 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 18 structures by 0.59 A, eliminated. Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.97, residual support = 61.8: O HN MET 92 - HB3 MET 92 3.94 +/- 0.18 98.865% * 99.2662% (0.92 3.97 61.78) = 99.996% kept HN THR 46 - HB3 MET 92 8.81 +/- 0.87 0.914% * 0.4140% (0.76 0.02 0.02) = 0.004% HN ASP- 113 - HB3 MET 92 11.43 +/- 1.05 0.202% * 0.1351% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 MET 92 16.58 +/- 0.98 0.018% * 0.1848% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3004 (4.43, 1.69, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.73, support = 0.0193, residual support = 0.0193: HA THR 46 - HB3 MET 92 7.08 +/- 0.92 69.652% * 16.4223% (0.80 0.02 0.02) = 89.649% kept HA GLN 90 - HB3 MET 92 8.63 +/- 0.38 24.579% * 3.5917% (0.18 0.02 0.02) = 6.919% kept HA PHE 55 - HB3 MET 92 11.60 +/- 0.69 4.194% * 6.3300% (0.31 0.02 0.02) = 2.081% HA VAL 42 - HB3 MET 92 15.88 +/- 0.32 0.607% * 18.3930% (0.90 0.02 0.02) = 0.875% HA PRO 58 - HB3 MET 92 15.20 +/- 0.51 0.754% * 5.1139% (0.25 0.02 0.02) = 0.302% HA GLN 17 - HB3 MET 92 21.79 +/- 0.96 0.086% * 17.7900% (0.87 0.02 0.02) = 0.120% HA LEU 40 - HB3 MET 92 22.35 +/- 0.39 0.079% * 3.1644% (0.15 0.02 0.02) = 0.019% HA SER 37 - HB3 MET 92 30.55 +/- 0.48 0.012% * 17.7900% (0.87 0.02 0.02) = 0.017% HA GLU- 15 - HB3 MET 92 26.03 +/- 1.00 0.030% * 5.7022% (0.28 0.02 0.02) = 0.013% HA SER 13 - HB3 MET 92 32.43 +/- 1.62 0.008% * 5.7022% (0.28 0.02 0.02) = 0.004% Distance limit 4.24 A violated in 18 structures by 2.47 A, eliminated. Peak unassigned. Peak 3005 (4.91, 2.24, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 61.8: O T HA MET 92 - HG3 MET 92 2.86 +/- 0.44 99.990% * 99.5972% (0.99 3.97 61.78) = 100.000% kept HA LYS+ 74 - HG3 MET 92 15.50 +/- 1.16 0.010% * 0.2465% (0.49 0.02 0.02) = 0.000% HA HIS 122 - HG3 MET 92 23.69 +/- 0.46 0.000% * 0.1563% (0.31 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 3006 (8.45, 2.24, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.74, residual support = 61.8: HN MET 92 - HG3 MET 92 3.47 +/- 0.34 99.475% * 99.2221% (0.92 3.74 61.78) = 99.998% kept HN THR 46 - HG3 MET 92 10.11 +/- 1.04 0.473% * 0.4388% (0.76 0.02 0.02) = 0.002% HN ASP- 113 - HG3 MET 92 12.97 +/- 1.24 0.044% * 0.1432% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 MET 92 18.24 +/- 1.25 0.008% * 0.1959% (0.34 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 3007 (6.88, 2.06, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 0.0198, residual support = 0.0198: QD PHE 45 - HB2 PRO 93 6.93 +/- 0.36 94.649% * 67.4545% (0.41 0.02 0.02) = 99.212% kept HN LYS+ 65 - HB2 PRO 93 14.43 +/- 0.24 1.211% * 25.3164% (0.15 0.02 0.02) = 0.476% QD PHE 45 - HG3 GLN 30 12.29 +/- 1.07 3.608% * 5.2564% (0.03 0.02 0.02) = 0.295% HN LYS+ 65 - HG3 GLN 30 16.63 +/- 0.91 0.532% * 1.9728% (0.01 0.02 0.02) = 0.016% Distance limit 4.33 A violated in 20 structures by 2.60 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.29, residual support = 15.4: O HN THR 94 - HB2 PRO 93 3.86 +/- 0.15 99.767% * 99.4462% (1.00 4.30 15.37) = 99.999% kept HN GLU- 79 - HB2 PRO 93 11.73 +/- 0.68 0.135% * 0.3370% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 PRO 93 14.55 +/- 0.41 0.036% * 0.1432% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG3 GLN 30 15.07 +/- 1.04 0.032% * 0.0263% (0.06 0.02 0.02) = 0.000% HN THR 94 - HG3 GLN 30 17.22 +/- 1.16 0.014% * 0.0361% (0.08 0.02 0.02) = 0.000% HN SER 85 - HG3 GLN 30 16.86 +/- 1.10 0.016% * 0.0112% (0.02 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 3009 (6.88, 1.81, 24.81 ppm): 2 chemical-shift based assignments, quality = 0.407, support = 0.0198, residual support = 0.0198: QD PHE 45 - HG2 PRO 93 8.63 +/- 0.24 97.302% * 72.7108% (0.41 0.02 0.02) = 98.970% kept HN LYS+ 65 - HG2 PRO 93 15.74 +/- 0.45 2.698% * 27.2892% (0.15 0.02 0.02) = 1.030% Distance limit 4.17 A violated in 20 structures by 4.46 A, eliminated. Peak unassigned. Peak 3010 (2.05, 1.68, 24.81 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 5.3, residual support = 127.6: O HB2 PRO 93 - HG3 PRO 93 2.31 +/- 0.00 99.931% * 97.5185% (0.84 5.30 127.56) = 100.000% kept HB2 ARG+ 54 - HG3 PRO 93 8.11 +/- 0.47 0.058% * 0.4394% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 PRO 93 10.95 +/- 0.50 0.009% * 0.4394% (1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 14.84 +/- 0.56 0.001% * 0.3950% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 20.94 +/- 0.72 0.000% * 0.3950% (0.90 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 21.43 +/- 1.28 0.000% * 0.2671% (0.61 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.80 +/- 0.24 0.000% * 0.3679% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 PRO 93 23.21 +/- 0.85 0.000% * 0.1098% (0.25 0.02 0.02) = 0.000% HG2 MET 11 - HG3 PRO 93 35.22 +/- 2.65 0.000% * 0.0680% (0.15 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3011 (1.82, 1.68, 24.81 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 127.6: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 99.190% * 97.1713% (0.99 3.97 127.56) = 99.998% kept HB3 PRO 52 - HG3 PRO 93 4.06 +/- 0.40 0.810% * 0.1854% (0.38 0.02 3.90) = 0.002% T QB LYS+ 65 - HG3 PRO 93 15.35 +/- 0.40 0.000% * 0.3776% (0.76 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 16.11 +/- 0.49 0.000% * 0.4674% (0.95 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 93 18.55 +/- 0.40 0.000% * 0.3196% (0.65 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 19.65 +/- 0.56 0.000% * 0.3957% (0.80 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 21.58 +/- 0.41 0.000% * 0.4286% (0.87 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 21.20 +/- 0.76 0.000% * 0.3588% (0.73 0.02 0.02) = 0.000% T HG LEU 123 - HG3 PRO 93 19.68 +/- 0.56 0.000% * 0.1854% (0.38 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 PRO 93 19.98 +/- 0.77 0.000% * 0.1100% (0.22 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 3012 (1.69, 1.81, 24.81 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.97, residual support = 127.6: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.459% * 96.5274% (0.95 3.97 127.56) = 99.997% kept HB3 MET 92 - HG2 PRO 93 4.22 +/- 0.20 0.535% * 0.4748% (0.92 0.02 1.64) = 0.003% T HD2 LYS+ 111 - HG2 PRO 93 9.48 +/- 0.36 0.004% * 0.5041% (0.98 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 12.73 +/- 0.93 0.001% * 0.3119% (0.61 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 16.75 +/- 0.81 0.000% * 0.4118% (0.80 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 19.95 +/- 0.44 0.000% * 0.4963% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 PRO 93 15.90 +/- 0.39 0.000% * 0.1018% (0.20 0.02 0.02) = 0.000% HB VAL 83 - HG2 PRO 93 17.03 +/- 0.54 0.000% * 0.1430% (0.28 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 PRO 93 16.68 +/- 0.62 0.000% * 0.1145% (0.22 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 21.18 +/- 1.31 0.000% * 0.4118% (0.80 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 20.06 +/- 0.36 0.000% * 0.2912% (0.57 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 PRO 93 26.86 +/- 0.50 0.000% * 0.2114% (0.41 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 3013 (3.33, 1.68, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.97, residual support = 127.5: O HD3 PRO 93 - HG3 PRO 93 2.30 +/- 0.00 93.485% * 97.7036% (0.97 3.97 127.56) = 99.969% kept HB3 CYS 53 - HG3 PRO 93 4.05 +/- 0.92 5.887% * 0.4262% (0.84 0.02 0.02) = 0.027% QB PHE 55 - HG3 PRO 93 5.81 +/- 1.04 0.581% * 0.5091% (1.00 0.02 0.02) = 0.003% HB2 PHE 59 - HG3 PRO 93 8.88 +/- 0.60 0.031% * 0.4710% (0.92 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG3 PRO 93 9.80 +/- 0.44 0.016% * 0.3899% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 21.31 +/- 0.65 0.000% * 0.5001% (0.98 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3014 (3.59, 1.68, 24.81 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.97, residual support = 127.6: O HD2 PRO 93 - HG3 PRO 93 2.87 +/- 0.00 99.954% * 97.2575% (0.25 3.97 127.56) = 99.999% kept HA THR 77 - HG3 PRO 93 10.51 +/- 0.61 0.044% * 1.8147% (0.92 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 PRO 93 19.22 +/- 0.58 0.001% * 0.4902% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 93 22.23 +/- 0.60 0.000% * 0.4377% (0.22 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3017 (6.89, 1.68, 24.81 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN LYS+ 65 - HG3 PRO 93 15.80 +/- 0.36 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.21 A violated in 20 structures by 11.59 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 = 6.72: HN ALA 110 - HD2 PRO 93 2.52 +/- 0.47 99.849% * 99.2027% (0.71 2.96 6.72) = 99.999% kept HN PHE 45 - HD2 PRO 93 8.39 +/- 0.22 0.138% * 0.5718% (0.61 0.02 0.02) = 0.001% HN ASP- 44 - HD2 PRO 93 12.18 +/- 0.28 0.014% * 0.1056% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - HD2 PRO 93 22.93 +/- 0.66 0.000% * 0.1199% (0.13 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 3019 (4.60, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.382, support = 0.987, residual support = 0.987: HA1 GLY 109 - HD2 PRO 93 3.19 +/- 0.56 98.595% * 88.9856% (0.38 0.99 0.99) = 99.973% kept HA CYS 50 - HD2 PRO 93 7.12 +/- 0.31 1.306% * 1.6681% (0.35 0.02 0.02) = 0.025% HA TRP 49 - HD2 PRO 93 11.11 +/- 0.34 0.087% * 2.3540% (0.50 0.02 0.02) = 0.002% HA CYS 21 - HD2 PRO 93 19.57 +/- 0.52 0.003% * 2.9727% (0.63 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 PRO 93 22.24 +/- 0.22 0.001% * 3.4194% (0.72 0.02 0.02) = 0.000% HA ALA 20 - HD2 PRO 93 17.12 +/- 0.49 0.007% * 0.6002% (0.13 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 3020 (1.43, 3.58, 50.24 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 2.31, residual support = 6.72: QB ALA 110 - HD2 PRO 93 2.44 +/- 0.51 99.925% * 93.8304% (0.69 2.31 6.72) = 100.000% kept QB ALA 61 - HD2 PRO 93 12.38 +/- 0.32 0.010% * 0.8566% (0.72 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 PRO 93 9.31 +/- 0.50 0.049% * 0.1504% (0.13 0.02 0.02) = 0.000% HG LEU 80 - HD2 PRO 93 16.47 +/- 1.42 0.004% * 0.8285% (0.70 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 PRO 93 15.94 +/- 1.23 0.004% * 0.4179% (0.35 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 PRO 93 17.23 +/- 0.54 0.001% * 0.6874% (0.58 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 PRO 93 15.20 +/- 0.50 0.003% * 0.2650% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HD2 PRO 93 18.23 +/- 0.38 0.001% * 0.5207% (0.44 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 93 20.51 +/- 0.57 0.001% * 0.8121% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD2 PRO 93 18.23 +/- 1.13 0.001% * 0.2928% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 PRO 93 22.08 +/- 0.40 0.000% * 0.7699% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 PRO 93 24.44 +/- 1.37 0.000% * 0.4179% (0.35 0.02 0.02) = 0.000% HG LEU 40 - HD2 PRO 93 20.62 +/- 0.88 0.001% * 0.1504% (0.13 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.736, support = 0.907, residual support = 7.34: QB ALA 110 - HD3 PRO 93 3.30 +/- 0.32 83.442% * 58.8019% (0.78 0.75 6.72) = 94.057% kept HB3 LEU 67 - HD3 PRO 68 4.67 +/- 0.15 11.598% * 26.6766% (0.08 3.41 17.23) = 5.931% kept QG LYS+ 66 - HD3 PRO 68 5.57 +/- 0.54 4.659% * 0.0993% (0.05 0.02 0.02) = 0.009% QB ALA 61 - HD3 PRO 93 12.10 +/- 0.26 0.038% * 1.1694% (0.58 0.02 0.02) = 0.001% QB ALA 61 - HD3 PRO 68 9.81 +/- 0.61 0.137% * 0.2081% (0.10 0.02 0.02) = 0.001% HB3 LYS+ 74 - HD3 PRO 93 14.37 +/- 0.54 0.014% * 1.4475% (0.72 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 93 15.42 +/- 1.22 0.011% * 1.7100% (0.85 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 93 15.85 +/- 1.41 0.010% * 1.5099% (0.75 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 68 14.10 +/- 0.54 0.015% * 0.2970% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 68 15.25 +/- 1.52 0.013% * 0.2687% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 19.56 +/- 1.07 0.002% * 1.5099% (0.75 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 18.01 +/- 0.29 0.003% * 0.9511% (0.47 0.02 0.02) = 0.000% QG LYS+ 66 - HD3 PRO 93 17.55 +/- 0.47 0.004% * 0.5579% (0.28 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 14.79 +/- 0.99 0.013% * 0.1693% (0.08 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 21.58 +/- 0.41 0.001% * 1.6687% (0.83 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 20.83 +/- 0.56 0.001% * 0.8799% (0.44 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 17.23 +/- 0.60 0.005% * 0.2576% (0.13 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 93 18.11 +/- 0.38 0.003% * 0.3166% (0.16 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 17.98 +/- 0.53 0.004% * 0.2791% (0.14 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 68 16.83 +/- 1.96 0.010% * 0.0894% (0.04 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 68 14.02 +/- 0.48 0.016% * 0.0563% (0.03 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 23.57 +/- 1.25 0.001% * 0.2687% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 24.13 +/- 1.27 0.001% * 0.3043% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 93 28.36 +/- 1.48 0.000% * 0.5026% (0.25 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3022 (0.65, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 2.0, residual support = 5.5: QG2 ILE 89 - HB THR 94 2.17 +/- 0.24 100.000% *100.0000% (0.28 2.00 5.50) = 100.000% kept Distance limit 3.34 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 2.13 +/- 0.20 99.964% * 98.9959% (0.77 2.00 5.50) = 100.000% kept QG2 VAL 83 - HB THR 94 8.46 +/- 0.48 0.032% * 0.7366% (0.57 0.02 0.02) = 0.000% QD2 LEU 31 - HB THR 94 11.72 +/- 0.31 0.004% * 0.2674% (0.21 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3024 (3.06, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 2.96, residual support = 27.2: T HB2 PHE 45 - HB THR 94 2.76 +/- 0.20 99.964% * 98.9433% (0.81 2.96 27.19) = 100.000% kept QE LYS+ 111 - HB THR 94 11.22 +/- 0.56 0.026% * 0.6919% (0.83 0.02 0.02) = 0.000% HB2 CYS 21 - HB THR 94 13.09 +/- 0.56 0.009% * 0.3648% (0.44 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3025 (5.59, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.146, support = 0.02, residual support = 0.02: HA LEU 73 - HB THR 94 13.31 +/- 0.46 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.99 A violated in 20 structures by 10.31 A, eliminated. Peak unassigned. Peak 3026 (8.03, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.08, residual support = 25.2: O HN THR 94 - HB THR 94 2.68 +/- 0.14 99.942% * 99.3309% (0.83 3.08 25.25) = 100.000% kept HN GLU- 79 - HB THR 94 11.33 +/- 0.35 0.019% * 0.4695% (0.61 0.02 0.02) = 0.000% HN SER 85 - HB THR 94 10.02 +/- 0.34 0.039% * 0.1996% (0.26 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3027 (8.74, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.806, support = 3.3, residual support = 27.2: HN PHE 45 - HB THR 94 4.07 +/- 0.17 96.949% * 99.4994% (0.81 3.30 27.19) = 99.984% kept HN ALA 110 - HB THR 94 7.37 +/- 0.46 3.051% * 0.5006% (0.67 0.02 0.02) = 0.016% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 3028 (5.61, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 THR 94 4.60 +/- 0.25 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.50 A violated in 20 structures by 1.10 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.12, residual support = 14.1: HN PHE 95 - QG2 THR 94 2.27 +/- 0.24 100.000% *100.0000% (0.97 4.12 14.14) = 100.000% kept Distance limit 3.19 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 = 0.628, support = 0.0199, residual support = 0.0199: HA TRP 87 - HA PHE 95 10.65 +/- 0.40 31.915% * 25.3593% (0.76 0.02 0.02) = 49.755% kept HA PHE 59 - HA PHE 95 9.82 +/- 0.36 51.264% * 8.2742% (0.25 0.02 0.02) = 26.076% kept HA LEU 104 - HA PHE 95 12.50 +/- 0.19 11.971% * 27.7167% (0.84 0.02 0.02) = 20.398% kept HA ASP- 86 - HA PHE 95 14.85 +/- 0.40 4.285% * 12.4539% (0.38 0.02 0.02) = 3.281% kept HA GLU- 14 - HA PHE 95 22.01 +/- 1.31 0.447% * 14.8769% (0.45 0.02 0.02) = 0.409% HA ALA 12 - HA PHE 95 27.83 +/- 2.13 0.118% * 11.3190% (0.34 0.02 0.02) = 0.082% Distance limit 3.53 A violated in 20 structures by 5.24 A, eliminated. Peak unassigned. Peak 3032 (7.03, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 73.5: QD PHE 95 - HA PHE 95 2.33 +/- 0.31 99.983% * 99.8140% (0.87 3.44 73.47) = 100.000% kept HN ALA 47 - HA PHE 95 10.47 +/- 0.27 0.017% * 0.1860% (0.28 0.02 0.02) = 0.000% Distance limit 3.68 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 2.21 +/- 0.02 99.996% * 99.8765% (0.80 4.00 11.99) = 100.000% kept HN PHE 72 - HA PHE 95 11.76 +/- 0.21 0.004% * 0.1235% (0.20 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 3034 (9.89, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.32, residual support = 73.5: O HN PHE 95 - HA PHE 95 2.93 +/- 0.00 100.000% *100.0000% (0.53 4.32 73.47) = 100.000% kept Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3035 (7.03, 3.20, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 73.5: O QD PHE 95 - HB2 PHE 95 2.30 +/- 0.05 99.995% * 99.7868% (0.87 3.00 73.47) = 100.000% kept HN ALA 47 - HB2 PHE 95 12.18 +/- 0.39 0.005% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.41 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 2.65 +/- 0.11 99.990% * 99.8068% (0.87 3.31 73.47) = 100.000% kept HN ALA 47 - HB3 PHE 95 12.47 +/- 0.34 0.010% * 0.1932% (0.28 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 3037 (9.89, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.19, residual support = 73.5: O HN PHE 95 - HB3 PHE 95 3.55 +/- 0.07 100.000% *100.0000% (0.53 4.19 73.47) = 100.000% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3038 (9.89, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.86, residual support = 73.5: O HN PHE 95 - HB2 PHE 95 2.32 +/- 0.11 100.000% *100.0000% (0.53 3.86 73.47) = 100.000% kept Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3039 (1.14, 2.54, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 2.08, residual support = 48.7: QG2 VAL 107 - HB3 PHE 95 4.12 +/- 0.16 95.202% * 96.6182% (0.84 2.08 48.74) = 99.974% kept HG13 ILE 119 - HB3 PHE 95 7.44 +/- 0.82 3.331% * 0.4575% (0.41 0.02 0.02) = 0.017% HG13 ILE 103 - HB3 PHE 95 8.87 +/- 0.44 1.039% * 0.4177% (0.38 0.02 0.02) = 0.005% HG2 LYS+ 121 - HB3 PHE 95 10.74 +/- 0.55 0.323% * 1.0909% (0.98 0.02 0.02) = 0.004% QB ALA 20 - HB3 PHE 95 13.83 +/- 0.50 0.070% * 0.9981% (0.90 0.02 0.02) = 0.001% HB3 LEU 31 - HB3 PHE 95 15.44 +/- 0.59 0.036% * 0.4177% (0.38 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 4 structures by 0.18 A, kept. Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 0.947, residual support = 2.95: QD1 LEU 63 - HB3 PHE 95 3.42 +/- 0.24 97.044% * 86.2810% (0.57 0.95 2.95) = 99.920% kept QD2 LEU 115 - HB3 PHE 95 6.79 +/- 0.46 1.909% * 2.8837% (0.90 0.02 4.32) = 0.066% QD1 LEU 104 - HB3 PHE 95 10.09 +/- 0.63 0.180% * 3.2155% (1.00 0.02 0.02) = 0.007% QG2 ILE 89 - HB3 PHE 95 7.86 +/- 0.24 0.725% * 0.4961% (0.15 0.02 0.02) = 0.004% QD1 LEU 73 - HB3 PHE 95 10.97 +/- 0.50 0.101% * 1.8205% (0.57 0.02 0.02) = 0.002% QD2 LEU 80 - HB3 PHE 95 14.32 +/- 0.60 0.019% * 2.9683% (0.92 0.02 0.02) = 0.001% QG1 VAL 83 - HB3 PHE 95 14.06 +/- 0.51 0.022% * 2.3349% (0.73 0.02 0.02) = 0.001% Distance limit 3.71 A violated in 0 structures by 0.00 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 3.89 +/- 0.11 98.764% * 93.8162% (0.65 0.75 1.49) = 99.973% kept QB ALA 64 - HB3 PHE 95 8.61 +/- 0.52 0.905% * 2.0347% (0.53 0.02 0.02) = 0.020% QB ALA 47 - HB3 PHE 95 11.55 +/- 0.30 0.146% * 2.9555% (0.76 0.02 0.02) = 0.005% HG2 LYS+ 112 - HB3 PHE 95 11.36 +/- 1.01 0.185% * 1.1936% (0.31 0.02 0.02) = 0.002% Distance limit 3.73 A violated in 1 structures by 0.16 A, kept. Peak 3042 (1.13, 3.20, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 4.02, residual support = 48.7: QG2 VAL 107 - HB2 PHE 95 2.73 +/- 0.22 99.691% * 94.8423% (0.34 4.02 48.74) = 99.996% kept HG13 ILE 119 - HB2 PHE 95 7.76 +/- 0.94 0.249% * 1.2403% (0.90 0.02 0.02) = 0.003% HG2 LYS+ 121 - HB2 PHE 95 10.91 +/- 0.55 0.028% * 0.7830% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PHE 95 11.38 +/- 1.24 0.023% * 0.3845% (0.28 0.02 0.02) = 0.000% QB ALA 20 - HB2 PHE 95 14.71 +/- 0.49 0.005% * 1.2766% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PHE 95 16.56 +/- 0.50 0.002% * 1.1996% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB2 PHE 95 16.49 +/- 1.10 0.002% * 0.2737% (0.20 0.02 0.02) = 0.000% Distance limit 3.87 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 = 48.7: T HB VAL 107 - HB2 PHE 95 1.91 +/- 0.07 99.983% * 98.5497% (0.80 4.31 48.74) = 100.000% kept HB3 PHE 45 - HB2 PHE 95 9.11 +/- 0.29 0.009% * 0.2145% (0.38 0.02 1.89) = 0.000% QE LYS+ 112 - HB2 PHE 95 9.44 +/- 0.94 0.008% * 0.2145% (0.38 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 95 17.60 +/- 0.72 0.000% * 0.3926% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 19.86 +/- 0.80 0.000% * 0.5406% (0.95 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 PHE 95 18.08 +/- 0.71 0.000% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 3.13 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 1.83 +/- 0.11 99.970% * 97.3666% (0.92 0.75 5.50) = 99.999% kept QG2 VAL 83 - QG2 THR 94 7.37 +/- 0.32 0.024% * 1.9321% (0.69 0.02 0.02) = 0.000% QD2 LEU 31 - QG2 THR 94 9.59 +/- 0.27 0.005% * 0.7014% (0.25 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3045 (5.63, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 1.14, residual support = 2.28: T HA LYS+ 106 - HA MET 96 2.82 +/- 0.24 100.000% *100.0000% (0.97 1.14 2.28) = 100.000% kept Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 3046 (8.40, 5.31, 54.03 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 6.07, residual support = 46.4: O HN PHE 97 - HA MET 96 2.24 +/- 0.03 99.993% * 99.5705% (0.88 6.07 46.35) = 100.000% kept HN LEU 115 - HA MET 96 11.39 +/- 0.43 0.006% * 0.3278% (0.88 0.02 0.02) = 0.000% HN ASP- 113 - HA MET 96 14.78 +/- 0.38 0.001% * 0.1016% (0.27 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 3047 (9.31, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 4.09, residual support = 115.6: O HN MET 96 - HA MET 96 2.92 +/- 0.00 100.000% *100.0000% (0.63 4.09 115.56) = 100.000% kept Distance limit 3.75 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 = 9.8: T QE PHE 45 - HB2 MET 96 3.44 +/- 0.25 99.149% * 97.0691% (0.49 1.97 9.81) = 99.987% kept QD PHE 72 - HB2 MET 96 8.10 +/- 0.34 0.642% * 1.3874% (0.69 0.02 0.02) = 0.009% T HZ PHE 72 - HB2 MET 96 9.90 +/- 0.79 0.208% * 1.5435% (0.76 0.02 0.02) = 0.003% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3049 (8.39, 2.21, 36.87 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 46.4: HN PHE 97 - HB2 MET 96 3.99 +/- 0.11 99.861% * 99.4519% (0.92 6.07 46.35) = 100.000% kept HN LEU 115 - HB2 MET 96 13.76 +/- 0.42 0.061% * 0.3274% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HB2 MET 96 13.22 +/- 0.30 0.077% * 0.0480% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 27.15 +/- 2.37 0.001% * 0.1727% (0.49 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.06 A, kept. Peak 3050 (9.31, 2.21, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 4.07, residual support = 115.6: O HN MET 96 - HB2 MET 96 2.78 +/- 0.16 100.000% *100.0000% (0.65 4.07 115.56) = 100.000% kept Distance limit 3.73 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 = 0.684, support = 0.02, residual support = 0.02: HZ PHE 72 - HB3 MET 96 10.97 +/- 0.83 25.241% * 81.6578% (0.99 0.02 0.02) = 60.050% kept QD PHE 72 - HB3 MET 96 9.08 +/- 0.41 74.759% * 18.3422% (0.22 0.02 0.02) = 39.950% kept Distance limit 3.67 A violated in 20 structures by 4.97 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 = 115.6: O HN MET 96 - HB3 MET 96 2.69 +/- 0.15 100.000% *100.0000% (0.65 3.97 115.56) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3053 (0.74, 2.21, 36.87 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 16.4: QG1 VAL 43 - HB2 MET 96 2.64 +/- 0.44 99.400% * 94.5898% (0.73 2.00 16.41) = 99.995% kept QG1 VAL 41 - HB2 MET 96 7.03 +/- 0.35 0.424% * 0.6853% (0.53 0.02 0.02) = 0.003% QD2 LEU 104 - HB2 MET 96 9.45 +/- 0.46 0.077% * 1.0431% (0.80 0.02 0.02) = 0.001% QG2 VAL 18 - HB2 MET 96 10.23 +/- 0.58 0.048% * 1.2025% (0.92 0.02 0.02) = 0.001% QG2 THR 46 - HB2 MET 96 10.40 +/- 0.45 0.038% * 1.2768% (0.98 0.02 0.02) = 0.001% QD1 ILE 19 - HB2 MET 96 12.36 +/- 0.46 0.014% * 1.2025% (0.92 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 3054 (0.08, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.733, support = 0.02, residual support = 0.02: QD1 ILE 89 - HB2 MET 96 4.54 +/- 0.14 84.740% * 27.1168% (0.69 0.02 0.02) = 80.515% kept QD2 LEU 31 - HB2 MET 96 6.64 +/- 0.32 9.136% * 36.4416% (0.92 0.02 0.02) = 11.665% kept QG2 VAL 83 - HB2 MET 96 7.11 +/- 0.42 6.124% * 36.4416% (0.92 0.02 0.02) = 7.820% kept Distance limit 3.92 A violated in 19 structures by 0.49 A, eliminated. Peak unassigned. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.683, support = 0.0199, residual support = 0.0199: T QD1 ILE 89 - HB3 MET 96 3.23 +/- 0.12 98.983% * 62.5588% (0.69 0.02 0.02) = 99.389% kept QG2 VAL 83 - HB3 MET 96 7.04 +/- 0.45 1.017% * 37.4412% (0.41 0.02 0.02) = 0.611% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3056 (8.39, 2.61, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 5.6, residual support = 46.4: HN PHE 97 - HG2 MET 96 3.72 +/- 0.41 99.690% * 99.1286% (0.92 5.60 46.35) = 100.000% kept HN LEU 115 - HB2 PRO 52 10.76 +/- 0.54 0.206% * 0.1041% (0.27 0.02 0.02) = 0.000% HN LEU 115 - HG2 MET 96 14.20 +/- 0.68 0.035% * 0.3543% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 96 13.63 +/- 0.72 0.055% * 0.0519% (0.14 0.02 0.02) = 0.000% HN PHE 97 - HB2 PRO 52 16.83 +/- 0.17 0.013% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 29.10 +/- 2.45 0.001% * 0.1868% (0.49 0.02 0.02) = 0.000% HN ASN 35 - HB2 PRO 52 28.01 +/- 0.38 0.001% * 0.0153% (0.04 0.02 0.02) = 0.000% HN ALA 12 - HB2 PRO 52 35.60 +/- 1.77 0.000% * 0.0549% (0.14 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 3057 (8.40, 2.47, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 6.05, residual support = 46.4: HN PHE 97 - HG3 MET 96 2.80 +/- 0.47 99.987% * 99.5689% (0.54 6.05 46.35) = 100.000% kept HN LEU 115 - HG3 MET 96 13.90 +/- 0.55 0.010% * 0.3291% (0.54 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 96 17.23 +/- 0.59 0.003% * 0.1020% (0.17 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 3058 (1.19, 2.61, 32.67 ppm): 12 chemical-shift based assignments, quality = 0.42, support = 2.06, residual support = 7.36: HG13 ILE 103 - HG2 MET 96 3.68 +/- 0.31 81.865% * 37.8541% (0.25 2.40 9.03) = 76.914% kept QG2 THR 94 - HG2 MET 96 5.05 +/- 0.52 16.281% * 57.1034% (0.99 0.91 1.81) = 23.075% kept HD2 LYS+ 112 - HB2 PRO 52 9.85 +/- 1.52 0.491% * 0.3220% (0.25 0.02 0.02) = 0.004% QG2 THR 94 - HB2 PRO 52 9.13 +/- 0.15 0.359% * 0.3679% (0.29 0.02 0.02) = 0.003% HB3 LYS+ 112 - HB2 PRO 52 10.57 +/- 0.71 0.168% * 0.3639% (0.29 0.02 0.02) = 0.002% HB3 LEU 71 - HG2 MET 96 13.11 +/- 0.90 0.047% * 1.0119% (0.80 0.02 0.02) = 0.001% HG3 LYS+ 111 - HB2 PRO 52 8.21 +/- 0.53 0.760% * 0.0573% (0.05 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG2 MET 96 19.03 +/- 0.67 0.004% * 1.2386% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 MET 96 19.53 +/- 0.94 0.004% * 1.0961% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG2 MET 96 15.52 +/- 0.77 0.015% * 0.1950% (0.15 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 PRO 52 19.05 +/- 0.31 0.004% * 0.0926% (0.07 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 PRO 52 23.91 +/- 0.48 0.001% * 0.2972% (0.24 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3059 (0.98, 2.61, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.736, support = 2.48, residual support = 9.03: QD1 ILE 103 - HG2 MET 96 3.46 +/- 0.71 78.128% * 20.5969% (0.49 1.77 9.03) = 51.177% kept QG2 ILE 103 - HG2 MET 96 4.68 +/- 0.55 20.032% * 76.6051% (1.00 3.22 9.03) = 48.802% kept QD2 LEU 40 - HG2 MET 96 7.39 +/- 0.34 1.052% * 0.4516% (0.95 0.02 0.02) = 0.015% HB VAL 75 - HG2 MET 96 8.87 +/- 0.50 0.374% * 0.1792% (0.38 0.02 0.02) = 0.002% QD1 LEU 67 - HG2 MET 96 10.85 +/- 1.14 0.108% * 0.4608% (0.97 0.02 0.02) = 0.002% QD2 LEU 71 - HG2 MET 96 11.53 +/- 2.06 0.161% * 0.2896% (0.61 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG2 MET 96 14.45 +/- 0.47 0.019% * 0.4732% (0.99 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 MET 96 14.13 +/- 0.54 0.021% * 0.1474% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PRO 52 14.13 +/- 0.63 0.021% * 0.1390% (0.29 0.02 0.02) = 0.000% HB VAL 75 - HB2 PRO 52 13.56 +/- 0.74 0.027% * 0.0526% (0.11 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 PRO 52 16.01 +/- 0.29 0.009% * 0.1399% (0.29 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 52 16.40 +/- 1.07 0.008% * 0.1354% (0.28 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 PRO 52 13.82 +/- 0.38 0.023% * 0.0433% (0.09 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 PRO 52 17.82 +/- 0.36 0.005% * 0.1327% (0.28 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 PRO 52 16.27 +/- 0.94 0.008% * 0.0683% (0.14 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 PRO 52 19.42 +/- 1.20 0.003% * 0.0851% (0.18 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3060 (1.37, 2.47, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.214, support = 0.505, residual support = 0.474: HG LEU 98 - HG3 MET 96 4.16 +/- 1.05 52.395% * 21.0976% (0.25 0.24 0.39) = 51.070% kept QB LEU 98 - HG3 MET 96 4.82 +/- 0.64 22.847% * 41.7893% (0.14 0.87 0.39) = 44.109% kept HG3 LYS+ 106 - HG3 MET 96 5.28 +/- 1.37 22.852% * 4.3179% (0.61 0.02 2.28) = 4.559% kept HB VAL 42 - HG3 MET 96 8.16 +/- 0.53 0.770% * 3.8811% (0.54 0.02 0.02) = 0.138% QB ALA 84 - HG3 MET 96 9.41 +/- 0.53 0.369% * 2.2768% (0.32 0.02 0.02) = 0.039% HB3 LEU 73 - HG3 MET 96 10.35 +/- 1.18 0.187% * 4.0937% (0.57 0.02 0.02) = 0.035% HG3 LYS+ 102 - HG3 MET 96 11.25 +/- 0.74 0.117% * 4.1764% (0.59 0.02 0.02) = 0.023% HB3 ASP- 44 - HG3 MET 96 9.30 +/- 0.38 0.355% * 0.8564% (0.12 0.02 0.02) = 0.014% HB3 PRO 93 - HG3 MET 96 12.25 +/- 0.45 0.074% * 2.4501% (0.34 0.02 0.02) = 0.008% HG3 LYS+ 33 - HG3 MET 96 15.75 +/- 0.96 0.014% * 3.6147% (0.51 0.02 0.02) = 0.002% HB2 LYS+ 112 - HG3 MET 96 18.73 +/- 0.55 0.006% * 4.2892% (0.60 0.02 0.02) = 0.001% HG3 LYS+ 65 - HG3 MET 96 18.44 +/- 0.69 0.006% * 3.8811% (0.54 0.02 0.02) = 0.001% QB ALA 124 - HG3 MET 96 17.40 +/- 0.73 0.008% * 1.3357% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HG3 MET 96 23.68 +/- 2.23 0.002% * 1.9402% (0.27 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 1 structures by 0.07 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3061 (1.19, 2.47, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.194, support = 2.27, residual support = 8.35: HG13 ILE 103 - HG3 MET 96 3.15 +/- 0.37 94.538% * 34.3201% (0.15 2.40 9.03) = 90.552% kept QG2 THR 94 - HG3 MET 96 5.43 +/- 0.46 5.419% * 62.4608% (0.60 1.10 1.81) = 9.447% kept HB3 LEU 71 - HG3 MET 96 12.62 +/- 0.90 0.031% * 0.9197% (0.49 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG3 MET 96 18.77 +/- 0.46 0.002% * 1.1258% (0.59 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HG3 MET 96 19.33 +/- 0.96 0.002% * 0.9963% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG3 MET 96 15.59 +/- 0.61 0.007% * 0.1772% (0.09 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.465, support = 2.63, residual support = 9.03: QG2 ILE 103 - HG3 MET 96 4.21 +/- 0.50 29.291% * 72.2522% (0.61 2.99 9.03) = 54.687% kept QD1 ILE 103 - HG3 MET 96 3.49 +/- 0.65 68.139% * 25.7188% (0.30 2.18 9.03) = 45.285% kept QD2 LEU 40 - HG3 MET 96 6.60 +/- 0.55 2.002% * 0.4578% (0.57 0.02 0.02) = 0.024% QD1 LEU 67 - HG3 MET 96 10.20 +/- 1.24 0.156% * 0.4670% (0.59 0.02 0.02) = 0.002% QD2 LEU 71 - HG3 MET 96 11.23 +/- 1.82 0.146% * 0.2935% (0.37 0.02 0.02) = 0.001% HB VAL 75 - HG3 MET 96 9.45 +/- 0.64 0.228% * 0.1816% (0.23 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG3 MET 96 14.69 +/- 0.59 0.015% * 0.4797% (0.60 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 MET 96 13.53 +/- 0.47 0.023% * 0.1494% (0.19 0.02 0.02) = 0.000% Distance limit 3.82 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 = 3.42, residual support = 10.9: O HN LEU 98 - HA PHE 97 2.19 +/- 0.00 100.000% *100.0000% (0.80 3.42 10.87) = 100.000% kept Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3064 (8.40, 5.36, 56.63 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.74, residual support = 62.7: O HN PHE 97 - HA PHE 97 2.93 +/- 0.01 99.988% * 99.4505% (0.90 4.74 62.67) = 100.000% kept HN LEU 115 - HA PHE 97 13.72 +/- 0.32 0.010% * 0.4194% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HA PHE 97 17.42 +/- 0.24 0.002% * 0.1300% (0.28 0.02 0.02) = 0.000% Distance limit 3.86 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 = 62.7: O T QD PHE 97 - HB2 PHE 97 2.47 +/- 0.11 99.878% * 99.3176% (0.45 2.44 62.67) = 99.999% kept HZ3 TRP 87 - HB2 PHE 97 7.66 +/- 0.42 0.122% * 0.6824% (0.38 0.02 0.02) = 0.001% Distance limit 3.56 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 = 7.72, residual support = 57.2: HN ASP- 105 - HB2 PHE 97 1.95 +/- 0.08 99.999% * 99.8973% (0.95 7.72 57.19) = 100.000% kept HN ALA 88 - HB2 PHE 97 14.55 +/- 0.49 0.001% * 0.1027% (0.38 0.02 0.02) = 0.000% Distance limit 3.50 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 = 4.85, residual support = 62.7: O HN PHE 97 - HB2 PHE 97 2.64 +/- 0.13 99.986% * 99.4627% (0.90 4.85 62.67) = 100.000% kept HN LEU 115 - HB2 PHE 97 12.09 +/- 0.35 0.011% * 0.4101% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HB2 PHE 97 15.74 +/- 0.31 0.002% * 0.1272% (0.28 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3068 (1.86, 2.99, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 3.79, residual support = 57.2: T HB3 ASP- 105 - HB2 PHE 97 2.38 +/- 0.19 97.691% * 95.8602% (0.99 3.79 57.19) = 99.991% kept T QB LYS+ 106 - HB2 PHE 97 4.88 +/- 0.25 1.520% * 0.4083% (0.80 0.02 12.04) = 0.007% HB ILE 103 - HB2 PHE 97 6.58 +/- 0.25 0.239% * 0.5099% (1.00 0.02 2.55) = 0.001% HG12 ILE 103 - HB2 PHE 97 5.98 +/- 0.69 0.538% * 0.1009% (0.20 0.02 2.55) = 0.001% QB LYS+ 33 - HB2 PHE 97 15.14 +/- 0.44 0.002% * 0.4823% (0.95 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PHE 97 15.53 +/- 1.66 0.002% * 0.5088% (1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PHE 97 13.41 +/- 0.67 0.003% * 0.2096% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HB2 PHE 97 14.88 +/- 0.53 0.002% * 0.1914% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PHE 97 14.60 +/- 0.73 0.002% * 0.1271% (0.25 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 18.13 +/- 0.65 0.001% * 0.4573% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 19.16 +/- 0.43 0.000% * 0.4259% (0.84 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 22.24 +/- 0.47 0.000% * 0.5088% (1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 PHE 97 19.62 +/- 0.37 0.000% * 0.2096% (0.41 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.299, support = 3.07, residual support = 6.99: T HB2 LEU 104 - HB2 PHE 97 3.55 +/- 0.22 44.649% * 48.3350% (0.31 3.53 10.02) = 60.285% kept QG2 ILE 103 - HB2 PHE 97 3.77 +/- 0.25 32.631% * 31.6030% (0.25 2.86 2.55) = 28.807% kept QD2 LEU 40 - HB2 PHE 97 4.06 +/- 0.37 21.612% * 18.0524% (0.38 1.09 1.99) = 10.899% kept QD1 LEU 67 - HB2 PHE 97 7.67 +/- 1.97 0.854% * 0.3024% (0.34 0.02 0.02) = 0.007% QD1 ILE 119 - HB2 PHE 97 10.52 +/- 0.31 0.065% * 0.5377% (0.61 0.02 0.02) = 0.001% QG2 VAL 108 - HB2 PHE 97 9.16 +/- 0.79 0.167% * 0.1755% (0.20 0.02 0.02) = 0.001% HB VAL 75 - HB2 PHE 97 13.13 +/- 0.57 0.017% * 0.8387% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PHE 97 16.83 +/- 0.69 0.004% * 0.1553% (0.18 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.326, support = 1.65, residual support = 5.63: T QD2 LEU 40 - HB3 PHE 97 2.75 +/- 0.29 65.487% * 35.2581% (0.36 1.11 1.99) = 54.640% kept HB2 LEU 104 - HB3 PHE 97 3.31 +/- 0.53 31.674% * 60.4730% (0.29 2.31 10.02) = 45.327% kept QG2 ILE 103 - HB3 PHE 97 5.05 +/- 0.31 1.808% * 0.4231% (0.24 0.02 2.55) = 0.018% QD1 LEU 67 - HB3 PHE 97 6.49 +/- 1.98 0.975% * 0.5788% (0.32 0.02 0.02) = 0.013% QD1 ILE 119 - HB3 PHE 97 10.42 +/- 0.36 0.024% * 1.0291% (0.57 0.02 0.02) = 0.001% HB VAL 75 - HB3 PHE 97 13.21 +/- 0.53 0.006% * 1.6050% (0.89 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 PHE 97 10.44 +/- 0.76 0.024% * 0.3358% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 PHE 97 16.42 +/- 0.85 0.001% * 0.2971% (0.17 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3071 (7.13, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 2.74, residual support = 62.7: O T QD PHE 97 - HB3 PHE 97 2.38 +/- 0.12 99.946% * 99.1444% (0.87 2.74 62.67) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 8.47 +/- 0.41 0.054% * 0.6809% (0.82 0.02 0.02) = 0.000% HE3 TRP 49 - HB3 PHE 97 24.91 +/- 0.28 0.000% * 0.1748% (0.21 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3072 (7.82, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.46, support = 5.2, residual support = 57.2: HN ASP- 105 - HB3 PHE 97 3.20 +/- 0.36 99.989% * 99.0283% (0.46 5.20 57.19) = 100.000% kept HN ALA 88 - HB3 PHE 97 15.64 +/- 0.37 0.008% * 0.6783% (0.82 0.02 0.02) = 0.000% HN PHE 55 - HB3 PHE 97 19.17 +/- 0.29 0.003% * 0.2935% (0.36 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3073 (8.40, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.2, residual support = 62.7: O HN PHE 97 - HB3 PHE 97 3.73 +/- 0.07 99.930% * 99.4988% (0.85 5.20 62.67) = 100.000% kept HN LEU 115 - HB3 PHE 97 12.96 +/- 0.31 0.058% * 0.3826% (0.85 0.02 0.02) = 0.000% HN ASP- 113 - HB3 PHE 97 16.68 +/- 0.25 0.013% * 0.1186% (0.26 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.05 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 2.2, residual support = 57.2: HB3 ASP- 105 - HB3 PHE 97 3.34 +/- 0.23 96.943% * 90.8021% (0.72 2.20 57.19) = 99.966% kept QB LYS+ 106 - HB3 PHE 97 6.36 +/- 0.27 2.296% * 1.0590% (0.93 0.02 12.04) = 0.028% HB ILE 103 - HB3 PHE 97 7.74 +/- 0.34 0.642% * 0.7421% (0.65 0.02 2.55) = 0.005% HB3 LYS+ 38 - HB3 PHE 97 13.40 +/- 0.63 0.025% * 0.7845% (0.69 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 PHE 97 14.08 +/- 0.47 0.020% * 0.9372% (0.82 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 PHE 97 13.94 +/- 1.64 0.026% * 0.6989% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 14.00 +/- 0.40 0.020% * 0.5684% (0.50 0.02 0.02) = 0.000% HB ILE 56 - HB3 PHE 97 15.34 +/- 0.42 0.011% * 0.9372% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 19.14 +/- 0.56 0.003% * 0.9973% (0.87 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 19.73 +/- 0.32 0.002% * 1.0427% (0.91 0.02 0.02) = 0.000% HB2 MET 92 - HB3 PHE 97 17.86 +/- 0.57 0.005% * 0.4055% (0.36 0.02 0.02) = 0.000% T HB3 PRO 58 - HB3 PHE 97 16.52 +/- 0.33 0.007% * 0.2405% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 22.41 +/- 0.44 0.001% * 0.7845% (0.69 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 3075 (1.80, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.3, support = 4.07, residual support = 26.3: HG12 ILE 103 - HA LEU 98 3.65 +/- 0.63 70.719% * 45.6239% (0.25 4.63 26.73) = 79.585% kept HB VAL 41 - HA LEU 98 5.86 +/- 1.50 19.455% * 33.9224% (0.38 2.28 30.27) = 16.279% kept QB LYS+ 102 - HA LEU 98 5.24 +/- 0.38 9.696% * 17.2844% (0.98 0.45 1.32) = 4.134% kept HB2 LEU 71 - HA LEU 98 11.38 +/- 0.71 0.091% * 0.7894% (1.00 0.02 0.02) = 0.002% QB LYS+ 66 - HA LEU 98 14.00 +/- 0.50 0.025% * 0.4479% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 98 17.00 +/- 0.30 0.008% * 0.7912% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 98 18.64 +/- 0.21 0.004% * 0.6609% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - HA LEU 98 20.47 +/- 0.45 0.002% * 0.4799% (0.61 0.02 0.02) = 0.000% Distance limit 3.91 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 = 26.7: HA ILE 103 - HA LEU 98 2.07 +/- 0.15 99.379% * 94.1073% (0.73 2.96 26.73) = 99.998% kept HA LEU 104 - HA LEU 98 4.99 +/- 0.24 0.607% * 0.2437% (0.28 0.02 6.20) = 0.002% HA ASP- 44 - HA LEU 98 11.67 +/- 0.20 0.003% * 0.7861% (0.90 0.02 0.02) = 0.000% HA THR 39 - HA LEU 98 9.90 +/- 0.37 0.009% * 0.2437% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - HA LEU 98 15.11 +/- 0.46 0.001% * 0.6365% (0.73 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 17.15 +/- 0.40 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 19.67 +/- 0.39 0.000% * 0.7321% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 23.25 +/- 1.81 0.000% * 0.5670% (0.65 0.02 0.02) = 0.000% HA GLU- 79 - HA LEU 98 21.93 +/- 0.56 0.000% * 0.2990% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 27.46 +/- 2.90 0.000% * 0.6699% (0.76 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 29.10 +/- 2.86 0.000% * 0.8091% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HA LEU 98 26.33 +/- 0.16 0.000% * 0.1735% (0.20 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3077 (7.80, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.48, residual support = 4.35: HN ASP- 105 - HA LEU 98 4.20 +/- 0.10 99.934% * 99.7726% (0.95 3.48 4.35) = 100.000% kept HN ALA 88 - HA LEU 98 14.30 +/- 0.36 0.066% * 0.2274% (0.38 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 5 structures by 0.25 A, kept. Peak 3078 (8.34, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.98, residual support = 15.8: O HN LYS+ 99 - HA LEU 98 2.27 +/- 0.04 99.963% * 98.9842% (0.80 3.98 15.83) = 100.000% kept HE1 HIS 122 - HA LEU 98 11.02 +/- 3.40 0.028% * 0.4516% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HA LEU 98 10.78 +/- 0.38 0.009% * 0.2121% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LEU 98 23.19 +/- 2.17 0.000% * 0.3521% (0.57 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 3079 (9.38, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.84, residual support = 6.2: HN LEU 104 - HA LEU 98 2.31 +/- 0.22 99.996% * 99.5399% (0.92 2.84 6.20) = 100.000% kept HN PHE 72 - HA LEU 98 12.74 +/- 0.33 0.004% * 0.4601% (0.61 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3080 (9.69, 5.51, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.06, residual support = 77.6: O HN LEU 98 - HA LEU 98 2.93 +/- 0.01 100.000% *100.0000% (0.98 5.06 77.62) = 100.000% kept Distance limit 3.62 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 = 0.503, support = 3.65, residual support = 28.2: HG12 ILE 103 - QB LEU 98 3.11 +/- 0.67 49.892% * 55.8547% (0.56 3.69 26.73) = 58.340% kept T HB VAL 41 - QB LEU 98 3.64 +/- 1.52 48.304% * 41.1856% (0.42 3.61 30.27) = 41.648% kept HB ILE 103 - QB LEU 98 4.97 +/- 0.34 1.498% * 0.3219% (0.60 0.02 26.73) = 0.010% T QB LYS+ 106 - QB LEU 98 6.89 +/- 0.43 0.192% * 0.1446% (0.27 0.02 0.02) = 0.001% HB3 ASP- 105 - QB LEU 98 7.86 +/- 0.23 0.080% * 0.2842% (0.53 0.02 4.35) = 0.000% T QB LYS+ 33 - QB LEU 98 9.94 +/- 0.44 0.025% * 0.2281% (0.42 0.02 0.02) = 0.000% HG3 PRO 68 - QB LEU 98 15.61 +/- 1.46 0.002% * 0.3403% (0.63 0.02 0.02) = 0.000% QB LYS+ 66 - QB LEU 98 13.42 +/- 0.44 0.003% * 0.1446% (0.27 0.02 0.02) = 0.000% HG LEU 123 - QB LEU 98 17.09 +/- 0.76 0.001% * 0.4202% (0.78 0.02 0.02) = 0.000% QB LYS+ 81 - QB LEU 98 15.84 +/- 0.44 0.001% * 0.1598% (0.30 0.02 0.02) = 0.000% HB3 GLN 90 - QB LEU 98 16.40 +/- 0.71 0.001% * 0.1926% (0.36 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 20.95 +/- 0.34 0.000% * 0.4202% (0.78 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 23.21 +/- 0.58 0.000% * 0.3031% (0.56 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 3082 (8.35, 1.41, 47.50 ppm): 5 chemical-shift based assignments, quality = 0.268, support = 3.61, residual support = 15.8: HN LYS+ 99 - QB LEU 98 3.03 +/- 0.22 99.457% * 97.1877% (0.27 3.61 15.83) = 99.994% kept HN ASN 35 - QB LEU 98 7.90 +/- 0.36 0.355% * 1.4552% (0.72 0.02 0.02) = 0.005% HE1 HIS 122 - QB LEU 98 11.17 +/- 2.99 0.186% * 0.4344% (0.22 0.02 0.02) = 0.001% HN GLU- 14 - QB LEU 98 19.72 +/- 1.93 0.002% * 0.2688% (0.13 0.02 0.02) = 0.000% HN ALA 12 - QB LEU 98 23.72 +/- 2.42 0.001% * 0.6539% (0.33 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 2.92, residual support = 30.3: HN VAL 41 - QB LEU 98 3.91 +/- 0.17 100.000% *100.0000% (0.85 2.92 30.27) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.03 A, kept. Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 4.93, residual support = 77.6: O HN LEU 98 - QB LEU 98 2.88 +/- 0.20 100.000% *100.0000% (0.85 4.93 77.62) = 100.000% kept Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3085 (5.52, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.04, residual support = 77.6: O HA LEU 98 - HG LEU 98 3.12 +/- 0.49 100.000% *100.0000% (0.69 4.04 77.62) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3086 (9.69, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.89, residual support = 77.6: HN LEU 98 - HG LEU 98 2.91 +/- 0.80 100.000% *100.0000% (0.98 3.89 77.62) = 100.000% kept Distance limit 3.76 A violated in 1 structures by 0.05 A, kept. Peak 3087 (4.31, 0.71, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 3.65, residual support = 26.7: T HA ILE 103 - QD1 LEU 98 2.80 +/- 0.33 98.879% * 89.5719% (0.25 3.65 26.73) = 99.983% kept T HA LEU 104 - QD1 LEU 98 6.35 +/- 0.35 0.794% * 1.5058% (0.76 0.02 6.20) = 0.013% HA ASP- 44 - QD1 LEU 98 8.74 +/- 1.47 0.231% * 0.8100% (0.41 0.02 0.02) = 0.002% HA ASP- 86 - QD1 LEU 98 9.91 +/- 0.56 0.061% * 1.9659% (1.00 0.02 0.02) = 0.001% HA SER 85 - QD1 LEU 98 11.66 +/- 0.68 0.024% * 0.6721% (0.34 0.02 0.02) = 0.000% HB THR 77 - QD1 LEU 98 14.20 +/- 1.26 0.008% * 0.6721% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 98 19.59 +/- 1.77 0.002% * 1.9659% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 98 23.31 +/- 2.52 0.001% * 1.9529% (0.99 0.02 0.02) = 0.000% HA MET 11 - QD1 LEU 98 24.78 +/- 2.61 0.000% * 0.8834% (0.45 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 1 structures by 0.02 A, kept. Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.793, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 LEU 98 8.85 +/- 0.67 65.774% * 33.8723% (0.84 0.02 0.02) = 71.480% kept QD PHE 59 - QD1 LEU 98 11.49 +/- 1.21 15.342% * 33.8723% (0.84 0.02 0.02) = 16.673% kept HE21 GLN 30 - QD1 LEU 98 11.09 +/- 1.06 18.397% * 19.7390% (0.49 0.02 0.02) = 11.651% kept HH2 TRP 49 - QD1 LEU 98 20.13 +/- 1.20 0.487% * 12.5164% (0.31 0.02 0.02) = 0.195% Distance limit 3.58 A violated in 20 structures by 4.65 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.28, residual support = 18.4: T QD1 LEU 104 - HB2 LYS+ 99 1.98 +/- 0.21 99.988% * 97.6340% (0.69 3.28 18.39) = 100.000% kept T QD1 LEU 63 - HB2 LYS+ 99 10.95 +/- 0.50 0.006% * 0.1336% (0.15 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LYS+ 99 11.93 +/- 0.72 0.004% * 0.1336% (0.15 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LYS+ 99 16.12 +/- 0.67 0.000% * 0.8641% (1.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB2 LYS+ 99 15.61 +/- 0.36 0.001% * 0.4903% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LYS+ 99 15.43 +/- 0.47 0.001% * 0.3560% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LYS+ 99 18.18 +/- 0.72 0.000% * 0.3883% (0.45 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3090 (0.98, 1.77, 37.34 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 2.19, residual support = 14.1: T QD2 LEU 40 - HB2 LYS+ 99 3.55 +/- 0.35 96.694% * 95.6302% (0.95 2.19 14.06) = 99.972% kept QG2 ILE 103 - HB2 LYS+ 99 7.04 +/- 0.19 1.759% * 0.9216% (1.00 0.02 0.02) = 0.018% QD1 LEU 67 - HB2 LYS+ 99 9.23 +/- 1.68 0.506% * 0.8914% (0.97 0.02 0.02) = 0.005% QD1 ILE 103 - HB2 LYS+ 99 8.14 +/- 0.65 0.853% * 0.4496% (0.49 0.02 0.02) = 0.004% QD2 LEU 71 - HB2 LYS+ 99 11.12 +/- 1.18 0.149% * 0.5602% (0.61 0.02 0.02) = 0.001% QG2 ILE 119 - HB2 LYS+ 99 14.03 +/- 0.57 0.029% * 0.2851% (0.31 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 99 17.66 +/- 0.55 0.007% * 0.3466% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 21.10 +/- 1.07 0.002% * 0.9154% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 4.74, residual support = 170.4: O HN LYS+ 99 - HB2 LYS+ 99 2.92 +/- 0.08 99.852% * 97.8407% (0.31 4.74 170.39) = 99.999% kept HN ASN 35 - HB2 LYS+ 99 10.91 +/- 0.42 0.039% * 1.1173% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 99 11.18 +/- 3.22 0.108% * 0.3336% (0.25 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 99 23.00 +/- 2.41 0.001% * 0.2064% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 LYS+ 99 27.01 +/- 2.84 0.000% * 0.5020% (0.38 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 3092 (8.34, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.04, residual support = 170.4: O HN LYS+ 99 - HA LYS+ 99 2.91 +/- 0.02 99.697% * 99.1977% (0.80 5.04 170.39) = 99.999% kept HN ASN 35 - HA LYS+ 99 8.02 +/- 0.40 0.236% * 0.1675% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 99 11.76 +/- 3.16 0.065% * 0.3567% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 99 20.77 +/- 2.31 0.001% * 0.2781% (0.57 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3093 (10.12, 4.38, 58.15 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.75, residual support = 40.1: O HN GLU- 100 - HA LYS+ 99 2.18 +/- 0.00 100.000% *100.0000% (0.84 6.75 40.09) = 100.000% kept Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 3095 (3.01, 1.33, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.886, support = 5.23, residual support = 176.0: O QE LYS+ 99 - HG2 LYS+ 99 2.34 +/- 0.35 56.982% * 80.9884% (0.99 5.34 170.39) = 85.626% kept O QE LYS+ 38 - HG2 LYS+ 38 2.49 +/- 0.37 42.887% * 18.0631% (0.26 4.58 209.19) = 14.374% kept QE LYS+ 38 - HG2 LYS+ 99 8.21 +/- 0.62 0.035% * 0.2894% (0.95 0.02 0.02) = 0.000% QE LYS+ 99 - HG2 LYS+ 38 7.40 +/- 0.72 0.057% * 0.0826% (0.27 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 99 9.68 +/- 1.12 0.017% * 0.2338% (0.76 0.02 1.23) = 0.000% HB2 PHE 97 - HG2 LYS+ 99 8.90 +/- 0.35 0.018% * 0.1044% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 12.53 +/- 1.70 0.004% * 0.0637% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 99 17.37 +/- 0.49 0.000% * 0.1148% (0.38 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 38 15.59 +/- 0.50 0.001% * 0.0284% (0.09 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 38 18.44 +/- 0.57 0.000% * 0.0313% (0.10 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3096 (4.38, 1.33, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.819, support = 6.94, residual support = 167.0: O T HA LYS+ 99 - HG2 LYS+ 99 2.37 +/- 0.27 78.426% * 90.0786% (0.84 7.08 170.39) = 98.034% kept HA LEU 40 - HG2 LYS+ 99 3.09 +/- 0.44 17.585% * 8.0380% (0.57 0.93 14.06) = 1.961% HA ASN 35 - HG2 LYS+ 38 4.44 +/- 0.48 3.743% * 0.0785% (0.26 0.02 0.02) = 0.004% HA ASN 35 - HG2 LYS+ 99 7.36 +/- 0.43 0.108% * 0.2882% (0.95 0.02 0.02) = 0.000% T HA LYS+ 99 - HG2 LYS+ 38 7.92 +/- 0.59 0.093% * 0.0694% (0.23 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 8.66 +/- 0.19 0.042% * 0.0470% (0.15 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 14.87 +/- 0.96 0.002% * 0.3040% (1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 99 17.57 +/- 1.41 0.001% * 0.1144% (0.38 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 21.95 +/- 0.34 0.000% * 0.2940% (0.97 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 99 22.41 +/- 2.78 0.000% * 0.1144% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 21.29 +/- 1.16 0.000% * 0.0829% (0.27 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 99 22.44 +/- 0.43 0.000% * 0.1253% (0.41 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 38 18.29 +/- 1.41 0.000% * 0.0312% (0.10 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 23.87 +/- 0.43 0.000% * 0.1483% (0.49 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 38 21.27 +/- 3.00 0.000% * 0.0312% (0.10 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 28.11 +/- 0.46 0.000% * 0.0801% (0.26 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 38 28.07 +/- 0.45 0.000% * 0.0341% (0.11 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 30.99 +/- 0.42 0.000% * 0.0404% (0.13 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.639, support = 0.0198, residual support = 1.25: HA LEU 40 - HA GLU- 100 6.50 +/- 0.37 15.935% * 11.5542% (0.80 0.02 0.02) = 67.710% kept HA SER 37 - HA LYS+ 38 5.17 +/- 0.04 59.278% * 0.6663% (0.05 0.02 8.50) = 14.526% kept HA SER 37 - HA GLU- 100 8.93 +/- 1.03 2.829% * 11.0274% (0.76 0.02 0.02) = 11.472% kept HA LEU 40 - HA LYS+ 38 6.16 +/- 0.05 20.846% * 0.6982% (0.05 0.02 0.02) = 5.352% kept HA VAL 42 - HA GLU- 100 11.52 +/- 0.37 0.496% * 3.2125% (0.22 0.02 0.02) = 0.586% HA GLU- 15 - HA GLU- 100 19.61 +/- 1.14 0.022% * 13.6497% (0.95 0.02 0.02) = 0.108% HA GLN 17 - HA GLU- 100 20.76 +/- 0.47 0.014% * 11.0274% (0.76 0.02 0.02) = 0.058% HA SER 13 - HA GLU- 100 23.84 +/- 2.83 0.010% * 13.6497% (0.95 0.02 0.02) = 0.052% HA VAL 42 - HA LYS+ 38 12.03 +/- 0.22 0.377% * 0.1941% (0.01 0.02 0.02) = 0.027% HA THR 46 - HA GLU- 100 24.09 +/- 0.42 0.006% * 12.0525% (0.84 0.02 0.02) = 0.026% HA LEU 123 - HA GLU- 100 19.51 +/- 0.95 0.022% * 2.8556% (0.20 0.02 0.02) = 0.023% T HA PRO 58 - HA GLU- 100 26.08 +/- 0.28 0.004% * 13.3201% (0.92 0.02 0.02) = 0.018% HA GLU- 15 - HA LYS+ 38 16.87 +/- 1.32 0.058% * 0.8248% (0.06 0.02 0.02) = 0.018% HA SER 13 - HA LYS+ 38 20.54 +/- 2.95 0.036% * 0.8248% (0.06 0.02 0.02) = 0.011% HA GLN 17 - HA LYS+ 38 18.76 +/- 0.60 0.027% * 0.6663% (0.05 0.02 0.02) = 0.007% HA ILE 56 - HA GLU- 100 25.15 +/- 0.26 0.004% * 1.9528% (0.14 0.02 0.02) = 0.003% HA LEU 123 - HA LYS+ 38 19.26 +/- 1.13 0.024% * 0.1726% (0.01 0.02 0.02) = 0.002% HA THR 46 - HA LYS+ 38 24.59 +/- 0.27 0.005% * 0.7283% (0.05 0.02 0.02) = 0.001% T HA PRO 58 - HA LYS+ 38 25.64 +/- 0.37 0.004% * 0.8049% (0.06 0.02 0.02) = 0.001% HA ILE 56 - HA LYS+ 38 25.59 +/- 0.41 0.004% * 0.1180% (0.01 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 20 structures by 1.11 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 3.03 +/- 0.35 96.961% * 99.9687% (1.00 3.86 14.95) = 99.999% kept HN GLY 101 - HA LYS+ 38 6.30 +/- 1.11 3.039% * 0.0313% (0.06 0.02 0.02) = 0.001% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3099 (10.12, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.39, residual support = 72.7: O HN GLU- 100 - HA GLU- 100 2.24 +/- 0.08 94.900% * 99.9811% (0.84 6.39 72.67) = 99.999% kept HN GLU- 100 - HA LYS+ 38 3.97 +/- 0.74 5.100% * 0.0189% (0.05 0.02 0.02) = 0.001% Distance limit 2.95 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 = 0.69, support = 0.0191, residual support = 0.0191: HA VAL 70 - HB2 GLU- 100 12.35 +/- 0.48 19.974% * 11.7220% (0.84 0.02 0.02) = 32.523% kept T HA LYS+ 33 - HB2 GLU- 100 12.99 +/- 0.80 14.606% * 14.0027% (1.00 0.02 0.02) = 28.409% kept T HA GLN 32 - HB2 GLU- 100 11.84 +/- 0.78 26.130% * 4.3315% (0.31 0.02 0.02) = 15.722% kept HB2 SER 37 - HB2 GLU- 100 11.41 +/- 0.96 33.047% * 2.7773% (0.20 0.02 0.02) = 12.749% kept T HA GLU- 29 - HB2 GLU- 100 16.71 +/- 0.67 3.290% * 13.7559% (0.98 0.02 0.02) = 6.286% kept HA VAL 18 - HB2 GLU- 100 19.55 +/- 0.42 1.301% * 13.5436% (0.97 0.02 0.02) = 2.448% T HA GLN 116 - HB2 GLU- 100 23.75 +/- 0.74 0.426% * 11.7220% (0.84 0.02 0.02) = 0.694% HB2 SER 82 - HB2 GLU- 100 24.96 +/- 0.72 0.304% * 12.9548% (0.92 0.02 0.02) = 0.547% HA ALA 88 - HB2 GLU- 100 21.79 +/- 0.94 0.738% * 4.7871% (0.34 0.02 0.02) = 0.491% HA SER 48 - HB2 GLU- 100 30.67 +/- 0.63 0.090% * 7.9453% (0.57 0.02 0.02) = 0.099% HD2 PRO 52 - HB2 GLU- 100 30.47 +/- 0.72 0.094% * 2.4578% (0.18 0.02 0.02) = 0.032% Distance limit 3.44 A violated in 20 structures by 6.02 A, eliminated. Peak unassigned. Peak 3103 (1.31, 2.23, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.17, residual support = 40.1: HG2 LYS+ 99 - HG2 GLU- 100 3.31 +/- 0.08 92.951% * 97.4438% (0.45 5.17 40.09) = 99.963% kept HG2 LYS+ 38 - HG2 GLU- 100 5.27 +/- 0.60 6.995% * 0.4762% (0.57 0.02 0.02) = 0.037% HB2 LEU 31 - HG2 GLU- 100 12.10 +/- 1.05 0.048% * 0.1473% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 17.94 +/- 0.49 0.004% * 0.7544% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG2 GLU- 100 20.71 +/- 0.65 0.002% * 0.8245% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG2 GLU- 100 21.38 +/- 0.92 0.001% * 0.1665% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG2 GLU- 100 26.10 +/- 0.48 0.000% * 0.1873% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3104 (1.31, 2.12, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 4.12, residual support = 40.1: HG2 LYS+ 99 - HG3 GLU- 100 2.74 +/- 0.46 99.360% * 96.8119% (0.45 4.12 40.09) = 99.996% kept HG2 LYS+ 38 - HG3 GLU- 100 6.61 +/- 0.79 0.621% * 0.5940% (0.57 0.02 0.02) = 0.004% HB2 LEU 31 - HG3 GLU- 100 12.56 +/- 0.65 0.014% * 0.1837% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLU- 100 17.19 +/- 0.51 0.002% * 0.9409% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLU- 100 20.22 +/- 0.31 0.001% * 1.0283% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG3 GLU- 100 21.65 +/- 0.48 0.001% * 0.2076% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 GLU- 100 24.87 +/- 0.49 0.000% * 0.2336% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 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 = 72.7: O HA GLU- 100 - HG3 GLU- 100 3.39 +/- 0.26 87.838% * 98.8312% (1.00 4.47 72.67) = 99.988% kept HA LYS+ 38 - HG3 GLU- 100 5.05 +/- 0.80 12.159% * 0.0877% (0.20 0.02 0.02) = 0.012% HA VAL 83 - HG3 GLU- 100 20.41 +/- 0.59 0.002% * 0.4432% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 GLU- 100 26.53 +/- 0.38 0.000% * 0.4393% (0.99 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLU- 100 27.26 +/- 0.36 0.000% * 0.1987% (0.45 0.02 0.02) = 0.000% Distance limit 3.50 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 = 72.7: HN GLU- 100 - HG3 GLU- 100 2.90 +/- 0.37 100.000% *100.0000% (0.97 4.33 72.67) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 3107 (10.12, 2.23, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.52, residual support = 72.7: HN GLU- 100 - HG2 GLU- 100 2.88 +/- 0.58 100.000% *100.0000% (0.84 6.52 72.67) = 100.000% kept Distance limit 4.17 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 = 4.65, residual support = 158.7: O HN LYS+ 102 - QB LYS+ 102 2.58 +/- 0.10 99.441% * 98.4469% (1.00 4.65 158.72) = 99.999% kept HN THR 39 - HB VAL 41 7.15 +/- 0.84 0.290% * 0.1155% (0.27 0.02 0.02) = 0.000% HN LYS+ 102 - HB VAL 41 8.27 +/- 1.48 0.173% * 0.1901% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HB VAL 41 9.33 +/- 0.91 0.054% * 0.1838% (0.43 0.02 0.02) = 0.000% HN THR 39 - QB LYS+ 102 11.36 +/- 1.27 0.016% * 0.2571% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - QB LYS+ 102 13.02 +/- 1.19 0.007% * 0.4091% (0.97 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 11.63 +/- 0.82 0.014% * 0.1232% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 13.71 +/- 0.65 0.005% * 0.2742% (0.65 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.47, residual support = 22.5: HN ILE 103 - QB LYS+ 102 3.15 +/- 0.37 99.726% * 98.9482% (1.00 5.47 22.55) = 100.000% kept HN ILE 103 - HB VAL 41 9.40 +/- 1.44 0.251% * 0.1627% (0.45 0.02 0.02) = 0.000% HN GLN 90 - QB LYS+ 102 18.06 +/- 0.78 0.003% * 0.3424% (0.95 0.02 0.02) = 0.000% HN GLY 109 - QB LYS+ 102 16.89 +/- 0.69 0.005% * 0.1905% (0.53 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 16.77 +/- 0.78 0.005% * 0.1539% (0.43 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 17.35 +/- 0.98 0.004% * 0.0856% (0.24 0.02 0.02) = 0.000% HN SER 82 - QB LYS+ 102 20.46 +/- 0.80 0.002% * 0.0806% (0.22 0.02 0.02) = 0.000% HN SER 82 - HB VAL 41 18.24 +/- 0.51 0.003% * 0.0362% (0.10 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3110 (7.78, 1.45, 25.01 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.4, residual support = 158.7: HN LYS+ 102 - HG2 LYS+ 102 3.58 +/- 0.30 98.362% * 99.2081% (0.73 4.40 158.72) = 99.996% kept HN ASP- 105 - HG2 LYS+ 102 8.95 +/- 1.45 1.535% * 0.2332% (0.38 0.02 0.02) = 0.004% HN GLU- 36 - HG2 LYS+ 102 14.18 +/- 1.60 0.030% * 0.3269% (0.53 0.02 0.02) = 0.000% HN THR 39 - HG2 LYS+ 102 12.85 +/- 1.39 0.057% * 0.1088% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HG2 LYS+ 102 15.72 +/- 0.91 0.016% * 0.1230% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.615, support = 0.0179, residual support = 0.0179: HB THR 94 - HA ILE 103 12.69 +/- 0.24 21.276% * 8.0503% (0.76 0.02 0.02) = 29.061% kept HA LYS+ 121 - HA ILE 103 12.75 +/- 0.44 20.949% * 7.2359% (0.69 0.02 0.02) = 25.719% kept T QB SER 85 - HA ILE 103 15.81 +/- 0.48 5.790% * 9.4472% (0.90 0.02 0.02) = 9.281% kept T QB SER 117 - HA ILE 103 13.59 +/- 0.39 14.231% * 3.5932% (0.34 0.02 0.02) = 8.676% kept HA ALA 120 - HA ILE 103 16.52 +/- 0.43 4.390% * 10.4407% (0.99 0.02 0.02) = 7.777% kept HA2 GLY 16 - HA THR 39 14.85 +/- 1.54 10.127% * 3.1212% (0.30 0.02 0.02) = 5.363% kept HA LYS+ 65 - HA THR 39 15.19 +/- 0.79 7.628% * 2.9069% (0.28 0.02 0.02) = 3.762% kept HA LYS+ 65 - HA ILE 103 19.52 +/- 0.58 1.653% * 8.7987% (0.84 0.02 0.02) = 2.467% HA LYS+ 121 - HA THR 39 16.06 +/- 0.60 5.248% * 2.3906% (0.23 0.02 0.02) = 2.129% HA ALA 120 - HA THR 39 18.29 +/- 0.81 2.424% * 3.4494% (0.33 0.02 0.02) = 1.419% HA2 GLY 16 - HA ILE 103 22.17 +/- 0.93 0.763% * 9.4472% (0.90 0.02 0.02) = 1.222% T QB SER 48 - HA ILE 103 22.07 +/- 0.51 0.774% * 9.1375% (0.87 0.02 0.02) = 1.201% HB THR 94 - HA THR 39 20.59 +/- 0.25 1.168% * 2.6597% (0.25 0.02 0.02) = 0.527% T QB SER 85 - HA THR 39 23.06 +/- 0.37 0.592% * 3.1212% (0.30 0.02 0.02) = 0.314% T QB SER 117 - HA THR 39 19.63 +/- 0.41 1.552% * 1.1871% (0.11 0.02 0.02) = 0.313% T HA2 GLY 51 - HA ILE 103 26.17 +/- 0.19 0.276% * 6.3892% (0.61 0.02 0.02) = 0.299% T HD2 PRO 52 - HA ILE 103 22.83 +/- 0.27 0.628% * 2.6267% (0.25 0.02 0.02) = 0.280% T QB SER 48 - HA THR 39 26.62 +/- 0.28 0.250% * 3.0188% (0.29 0.02 0.02) = 0.128% T HA2 GLY 51 - HA THR 39 30.70 +/- 0.47 0.106% * 2.1109% (0.20 0.02 0.02) = 0.038% T HD2 PRO 52 - HA THR 39 28.28 +/- 0.46 0.174% * 0.8678% (0.08 0.02 0.02) = 0.026% Distance limit 3.20 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 = 6.97, residual support = 37.6: O HN LEU 104 - HA ILE 103 2.20 +/- 0.02 99.979% * 99.6557% (0.92 6.97 37.63) = 100.000% kept HN PHE 72 - HA THR 39 9.92 +/- 0.59 0.013% * 0.0620% (0.20 0.02 0.02) = 0.000% HN LEU 104 - HA THR 39 10.93 +/- 0.38 0.007% * 0.0944% (0.30 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 14.37 +/- 0.33 0.001% * 0.1878% (0.61 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 3114 (7.75, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.356, support = 3.3, residual support = 32.2: O HN THR 39 - HA THR 39 2.89 +/- 0.03 95.531% * 30.0052% (0.33 3.26 33.11) = 91.029% kept HN LYS+ 102 - HA ILE 103 4.89 +/- 0.16 4.195% * 67.3229% (0.65 3.71 22.55) = 8.969% kept HN GLU- 36 - HA THR 39 8.41 +/- 0.20 0.160% * 0.1549% (0.28 0.02 0.02) = 0.001% HD1 TRP 87 - HA ILE 103 11.78 +/- 0.55 0.022% * 0.5601% (1.00 0.02 0.10) = 0.000% HN THR 39 - HA ILE 103 12.24 +/- 0.53 0.017% * 0.5564% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HA THR 39 10.30 +/- 1.11 0.058% * 0.1200% (0.21 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.60 +/- 0.55 0.006% * 0.4689% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 17.01 +/- 0.48 0.002% * 0.2732% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 17.20 +/- 0.64 0.002% * 0.1111% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 18.84 +/- 0.40 0.001% * 0.1851% (0.33 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.63 +/- 0.37 0.002% * 0.0903% (0.16 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 103 18.31 +/- 0.24 0.001% * 0.0866% (0.15 0.02 0.02) = 0.000% HN ALA 61 - HA THR 39 19.07 +/- 0.55 0.001% * 0.0286% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 25.79 +/- 0.52 0.000% * 0.0367% (0.07 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 3115 (0.69, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 3.65, residual support = 26.7: T QD1 LEU 98 - HA ILE 103 2.80 +/- 0.33 99.903% * 98.0851% (0.41 3.65 26.73) = 100.000% kept QD1 LEU 98 - HA THR 39 10.10 +/- 0.62 0.073% * 0.1777% (0.14 0.02 0.02) = 0.000% QG2 ILE 19 - HA ILE 103 14.58 +/- 0.59 0.007% * 1.3057% (1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA THR 39 12.24 +/- 0.45 0.017% * 0.4314% (0.33 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 1 structures by 0.02 A, kept. Peak 3116 (7.78, 0.98, 18.17 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 2.91, residual support = 5.88: HN ASP- 105 - QG2 ILE 103 2.54 +/- 0.21 99.513% * 97.1121% (0.38 2.91 5.88) = 99.994% kept HN LYS+ 102 - QG2 ILE 103 6.39 +/- 0.13 0.442% * 1.2903% (0.73 0.02 22.55) = 0.006% HD1 TRP 87 - QG2 ILE 103 9.90 +/- 0.58 0.035% * 0.3516% (0.20 0.02 0.10) = 0.000% HN GLU- 36 - QG2 ILE 103 14.84 +/- 0.54 0.003% * 0.9348% (0.53 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 103 12.81 +/- 0.46 0.007% * 0.3112% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.65, residual support = 37.6: HN LEU 104 - QG2 ILE 103 3.23 +/- 0.13 99.981% * 99.9413% (0.90 6.65 37.63) = 100.000% kept HN PHE 72 - QG2 ILE 103 13.52 +/- 0.37 0.019% * 0.0587% (0.18 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3118 (8.62, 1.86, 38.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 137.5: O HN ILE 103 - HB ILE 103 2.12 +/- 0.07 99.998% * 99.4993% (1.00 6.74 137.54) = 100.000% kept HN GLN 90 - HB ILE 103 15.26 +/- 0.71 0.001% * 0.2795% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HB ILE 103 13.81 +/- 0.49 0.001% * 0.1554% (0.53 0.02 0.02) = 0.000% HN SER 82 - HB ILE 103 19.16 +/- 0.75 0.000% * 0.0658% (0.22 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3119 (4.31, 1.82, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.2, support = 5.98, residual support = 137.5: O T HA ILE 103 - HG12 ILE 103 2.37 +/- 0.29 99.738% * 93.3707% (0.20 5.98 137.54) = 99.997% kept HA LEU 104 - HG12 ILE 103 6.56 +/- 0.22 0.241% * 0.9572% (0.61 0.02 37.63) = 0.002% HA ASP- 86 - HG12 ILE 103 11.90 +/- 0.72 0.009% * 1.2498% (0.80 0.02 0.02) = 0.000% HA ASP- 44 - HG12 ILE 103 11.41 +/- 0.66 0.008% * 0.5149% (0.33 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 103 14.08 +/- 0.60 0.003% * 0.4273% (0.27 0.02 0.02) = 0.000% HB THR 77 - HG12 ILE 103 17.62 +/- 0.46 0.001% * 0.4273% (0.27 0.02 0.02) = 0.000% HA GLU- 14 - HG12 ILE 103 25.33 +/- 2.02 0.000% * 1.2498% (0.80 0.02 0.02) = 0.000% HA ALA 12 - HG12 ILE 103 29.77 +/- 2.96 0.000% * 1.2415% (0.79 0.02 0.02) = 0.000% HA MET 11 - HG12 ILE 103 31.54 +/- 3.21 0.000% * 0.5616% (0.36 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3120 (8.62, 1.82, 28.60 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.91, residual support = 137.5: HN ILE 103 - HG12 ILE 103 3.01 +/- 0.27 99.971% * 99.5118% (0.80 6.91 137.54) = 100.000% kept HN GLN 90 - HG12 ILE 103 14.18 +/- 0.58 0.011% * 0.2725% (0.76 0.02 0.02) = 0.000% HN GLY 109 - HG12 ILE 103 13.56 +/- 0.49 0.015% * 0.1516% (0.42 0.02 0.02) = 0.000% HN SER 82 - HG12 ILE 103 17.48 +/- 0.63 0.003% * 0.0641% (0.18 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.3, residual support = 137.5: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.987% * 98.4073% (0.58 4.30 137.54) = 100.000% kept QG2 THR 94 - HG12 ILE 103 8.14 +/- 0.27 0.010% * 0.4817% (0.61 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 103 10.76 +/- 0.42 0.002% * 0.1752% (0.22 0.02 0.02) = 0.000% T HB3 LEU 71 - HG12 ILE 103 13.61 +/- 0.96 0.001% * 0.1945% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 21.39 +/- 0.57 0.000% * 0.5047% (0.64 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG12 ILE 103 22.19 +/- 1.13 0.000% * 0.2366% (0.30 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 3122 (0.98, 1.82, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.475, support = 4.76, residual support = 137.5: O T QD1 ILE 103 - HG12 ILE 103 2.15 +/- 0.01 89.770% * 29.4667% (0.39 4.62 137.54) = 79.055% kept O T QG2 ILE 103 - HG12 ILE 103 3.11 +/- 0.15 10.093% * 69.4334% (0.80 5.31 137.54) = 20.944% kept QD2 LEU 40 - HG12 ILE 103 6.63 +/- 0.65 0.125% * 0.2482% (0.76 0.02 0.02) = 0.001% QD1 LEU 67 - HG12 ILE 103 11.61 +/- 1.41 0.005% * 0.2532% (0.77 0.02 0.02) = 0.000% T QD2 LEU 71 - HG12 ILE 103 12.47 +/- 1.94 0.004% * 0.1591% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 103 12.96 +/- 0.48 0.002% * 0.0985% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 18.31 +/- 0.66 0.000% * 0.2600% (0.79 0.02 0.02) = 0.000% QG2 ILE 119 - HG12 ILE 103 15.22 +/- 0.64 0.001% * 0.0810% (0.25 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 3123 (0.70, 1.82, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 5.2, residual support = 26.7: QD1 LEU 98 - HG12 ILE 103 2.01 +/- 0.48 99.997% * 99.7233% (0.72 5.20 26.73) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 14.17 +/- 0.85 0.003% * 0.2767% (0.52 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3124 (0.95, 1.16, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.747, support = 4.06, residual support = 137.5: O QD1 ILE 103 - HG13 ILE 103 2.15 +/- 0.01 61.236% * 79.5911% (0.84 3.97 137.54) = 86.588% kept O QG2 ILE 103 - HG13 ILE 103 2.35 +/- 0.25 38.760% * 19.4770% (0.18 4.63 137.54) = 13.412% kept QD2 LEU 71 - HG13 ILE 103 12.65 +/- 1.90 0.002% * 0.3487% (0.73 0.02 0.02) = 0.000% QG2 ILE 119 - HG13 ILE 103 14.44 +/- 0.48 0.001% * 0.4635% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 103 17.68 +/- 0.51 0.000% * 0.1198% (0.25 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 3125 (0.70, 1.16, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.24, residual support = 26.7: QD1 LEU 98 - HG13 ILE 103 2.56 +/- 0.54 99.992% * 99.3600% (0.90 2.24 26.73) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 14.15 +/- 0.65 0.008% * 0.6400% (0.65 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.01 A, kept. Peak 3126 (7.17, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.492, support = 0.0195, residual support = 0.0195: HD1 TRP 27 - QD1 ILE 103 10.11 +/- 0.55 60.794% * 17.5479% (0.45 0.02 0.02) = 55.920% kept QD PHE 59 - QD1 ILE 103 11.71 +/- 0.95 27.505% * 17.5479% (0.45 0.02 0.02) = 25.300% kept HE21 GLN 30 - QD1 ILE 103 13.62 +/- 0.79 10.426% * 30.1124% (0.77 0.02 0.02) = 16.456% kept HH2 TRP 49 - QD1 ILE 103 19.34 +/- 0.95 1.275% * 34.7918% (0.89 0.02 0.02) = 2.325% Distance limit 4.06 A violated in 20 structures by 5.22 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.527, support = 0.131, residual support = 0.103: HE3 TRP 87 - QD1 ILE 103 3.59 +/- 0.57 98.847% * 21.8852% (0.52 0.13 0.10) = 97.017% kept HN TRP 87 - QD1 ILE 103 7.80 +/- 0.61 1.011% * 65.5057% (0.67 0.29 0.10) = 2.970% kept HN ALA 91 - QD1 ILE 103 11.88 +/- 0.78 0.090% * 1.3660% (0.21 0.02 0.02) = 0.006% HD21 ASN 69 - QD1 ILE 103 15.59 +/- 1.18 0.020% * 4.2147% (0.63 0.02 0.02) = 0.004% HN GLN 17 - QD1 ILE 103 18.09 +/- 0.86 0.010% * 5.3224% (0.80 0.02 0.02) = 0.002% HN ALA 61 - QD1 ILE 103 15.82 +/- 0.95 0.021% * 1.7060% (0.26 0.02 0.02) = 0.002% Distance limit 3.69 A violated in 4 structures by 0.18 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3128 (8.62, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.68, residual support = 137.5: HN ILE 103 - QD1 ILE 103 3.26 +/- 0.68 99.550% * 99.4066% (0.92 5.68 137.54) = 99.999% kept HN GLN 90 - QD1 ILE 103 10.81 +/- 0.70 0.160% * 0.3313% (0.87 0.02 0.02) = 0.001% HN GLY 109 - QD1 ILE 103 10.26 +/- 0.92 0.261% * 0.1842% (0.49 0.02 0.02) = 0.000% HN SER 82 - QD1 ILE 103 13.86 +/- 0.57 0.028% * 0.0780% (0.21 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 1 structures by 0.02 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 137.5: O HA ILE 103 - HG13 ILE 103 2.81 +/- 0.47 99.198% * 96.6837% (0.73 5.40 137.54) = 99.999% kept HA LEU 104 - HG13 ILE 103 6.62 +/- 0.34 0.689% * 0.1372% (0.28 0.02 37.63) = 0.001% HA ASP- 44 - HG13 ILE 103 10.42 +/- 0.33 0.054% * 0.4424% (0.90 0.02 0.02) = 0.000% HA ASP- 86 - HG13 ILE 103 11.75 +/- 0.66 0.032% * 0.3582% (0.73 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 13.51 +/- 0.58 0.013% * 0.4120% (0.84 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 16.69 +/- 0.43 0.004% * 0.4120% (0.84 0.02 0.02) = 0.000% HA THR 39 - HG13 ILE 103 13.89 +/- 0.63 0.009% * 0.1372% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HG13 ILE 103 19.74 +/- 0.76 0.001% * 0.1683% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 25.39 +/- 1.76 0.000% * 0.3191% (0.65 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 30.05 +/- 2.81 0.000% * 0.3770% (0.76 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 31.94 +/- 2.79 0.000% * 0.4554% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HG13 ILE 103 24.01 +/- 0.28 0.000% * 0.0976% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3130 (8.62, 1.16, 28.60 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.23, residual support = 137.5: HN ILE 103 - HG13 ILE 103 3.98 +/- 0.21 99.764% * 99.4589% (1.00 6.23 137.54) = 100.000% kept HN GLN 90 - HG13 ILE 103 13.20 +/- 0.62 0.084% * 0.3020% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HG13 ILE 103 12.20 +/- 0.50 0.135% * 0.1680% (0.53 0.02 0.02) = 0.000% HN SER 82 - HG13 ILE 103 17.21 +/- 0.70 0.016% * 0.0711% (0.22 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 1 structures by 0.08 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.31, residual support = 137.5: HN ILE 103 - QG2 ILE 103 3.54 +/- 0.06 99.729% * 99.2328% (0.69 6.31 137.54) = 99.999% kept HN GLY 109 - QG2 ILE 103 10.06 +/- 0.35 0.198% * 0.4422% (0.97 0.02 0.02) = 0.001% HN GLN 90 - QG2 ILE 103 11.99 +/- 0.58 0.071% * 0.2230% (0.49 0.02 0.02) = 0.000% HE1 HIS 22 - QG2 ILE 103 20.78 +/- 0.99 0.003% * 0.1020% (0.22 0.02 0.02) = 0.000% Distance limit 3.60 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 = 4.76, residual support = 22.5: HA LYS+ 102 - HB ILE 103 4.35 +/- 0.11 99.962% * 98.7603% (0.38 4.76 22.55) = 100.000% kept HA ALA 20 - HB ILE 103 20.34 +/- 0.67 0.010% * 1.0209% (0.92 0.02 0.02) = 0.000% HA LEU 71 - HB ILE 103 17.03 +/- 0.36 0.028% * 0.2189% (0.20 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 7 structures by 0.23 A, kept. Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.82, support = 3.53, residual support = 10.0: T HB2 PHE 97 - HB2 LEU 104 3.55 +/- 0.22 95.113% * 98.3545% (0.82 3.53 10.02) = 99.990% kept QE LYS+ 99 - HB2 LEU 104 6.30 +/- 0.54 4.244% * 0.1468% (0.22 0.02 18.39) = 0.007% QE LYS+ 106 - HB2 LEU 104 8.70 +/- 0.78 0.617% * 0.5279% (0.78 0.02 0.02) = 0.003% HB3 PHE 60 - HB2 LEU 104 14.85 +/- 0.45 0.019% * 0.4274% (0.63 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 17.55 +/- 0.55 0.007% * 0.5434% (0.80 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 6.67, residual support = 35.8: HN ASP- 105 - HB2 LEU 104 2.89 +/- 0.12 99.998% * 99.8811% (0.82 6.67 35.79) = 100.000% kept HN ALA 88 - HB2 LEU 104 17.00 +/- 0.53 0.002% * 0.1189% (0.33 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 3135 (9.36, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.357, support = 7.38, residual support = 219.4: O HN LEU 104 - HB2 LEU 104 2.35 +/- 0.12 99.997% * 99.3466% (0.36 7.38 219.42) = 100.000% kept HN PHE 72 - HB2 LEU 104 13.47 +/- 0.48 0.003% * 0.6534% (0.87 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3136 (9.38, 0.86, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.84, residual support = 219.4: O HN LEU 104 - HB3 LEU 104 3.54 +/- 0.03 99.981% * 99.8084% (0.71 6.84 219.42) = 100.000% kept HN PHE 72 - HB3 LEU 104 14.87 +/- 0.58 0.019% * 0.1916% (0.46 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3137 (9.38, 1.53, 26.82 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 7.41, residual support = 219.4: HN LEU 104 - HG LEU 104 2.81 +/- 0.32 99.992% * 99.8229% (0.92 7.41 219.42) = 100.000% kept HN PHE 72 - HG LEU 104 14.01 +/- 0.82 0.008% * 0.1771% (0.61 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 3138 (8.33, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 18.4: HN LYS+ 99 - HG LEU 104 2.90 +/- 0.57 99.649% * 96.3289% (0.98 1.50 18.39) = 99.995% kept HE1 HIS 122 - HG LEU 104 10.51 +/- 3.14 0.344% * 1.3074% (1.00 0.02 0.02) = 0.005% HN GLN 30 - HG LEU 104 16.92 +/- 0.82 0.004% * 0.5875% (0.45 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 24.05 +/- 2.17 0.001% * 1.2844% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HG LEU 104 18.94 +/- 0.55 0.002% * 0.4918% (0.38 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.01 A, kept. Peak 3140 (9.36, 0.60, 26.08 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 6.77, residual support = 214.0: HN LEU 104 - QD1 LEU 104 3.91 +/- 0.51 88.359% * 77.5640% (0.40 6.84 219.42) = 97.094% kept HN PHE 72 - QD1 LEU 73 5.84 +/- 0.21 9.442% * 21.7011% (0.18 4.28 32.80) = 2.903% kept HN PHE 72 - QD1 LEU 63 8.17 +/- 0.58 1.328% * 0.1013% (0.18 0.02 18.63) = 0.002% HN PHE 72 - QD1 LEU 104 11.83 +/- 0.62 0.132% * 0.5501% (0.96 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 63 9.26 +/- 0.32 0.577% * 0.0417% (0.07 0.02 0.02) = 0.000% HN LEU 104 - QD1 LEU 73 11.51 +/- 0.59 0.162% * 0.0417% (0.07 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.03 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 3.28, residual support = 18.4: T HB2 LYS+ 99 - QD1 LEU 104 1.98 +/- 0.21 99.699% * 96.9839% (0.40 3.28 18.39) = 100.000% kept HB VAL 43 - QD1 LEU 73 5.96 +/- 0.62 0.221% * 0.1393% (0.09 0.02 4.27) = 0.000% HB VAL 43 - QD1 LEU 63 7.27 +/- 0.23 0.055% * 0.1393% (0.09 0.02 0.02) = 0.000% T HB VAL 43 - QD1 LEU 104 10.98 +/- 0.72 0.005% * 0.7562% (0.51 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 73 10.73 +/- 0.72 0.006% * 0.1187% (0.08 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 63 10.95 +/- 0.50 0.006% * 0.1088% (0.07 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 73 11.93 +/- 0.72 0.004% * 0.1088% (0.07 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 63 11.84 +/- 0.17 0.003% * 0.1187% (0.08 0.02 0.02) = 0.000% T HB ILE 89 - QD1 LEU 104 16.29 +/- 0.85 0.000% * 0.6444% (0.43 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 73 13.04 +/- 0.42 0.002% * 0.1187% (0.08 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 104 21.05 +/- 0.86 0.000% * 0.6444% (0.43 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 63 16.26 +/- 0.60 0.000% * 0.1187% (0.08 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 3142 (1.76, 0.73, 22.45 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 18.4: HB2 LYS+ 99 - QD2 LEU 104 2.44 +/- 0.33 96.729% * 97.0073% (0.90 2.00 18.39) = 99.998% kept HB3 GLN 17 - QG2 VAL 18 4.88 +/- 0.49 2.063% * 0.0414% (0.04 0.02 51.22) = 0.001% HB2 LYS+ 99 - QG1 VAL 41 5.43 +/- 0.37 0.988% * 0.0521% (0.05 0.02 0.02) = 0.001% T HB VAL 43 - QD2 LEU 104 10.93 +/- 0.55 0.013% * 1.0439% (0.97 0.02 0.02) = 0.000% T HB VAL 43 - QG1 VAL 41 7.36 +/- 0.36 0.153% * 0.0561% (0.05 0.02 2.94) = 0.000% T HB VAL 43 - QG2 VAL 18 9.06 +/- 0.63 0.045% * 0.1604% (0.15 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 20.45 +/- 0.62 0.000% * 0.9985% (0.92 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 18 15.07 +/- 0.69 0.002% * 0.1534% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 18 15.34 +/- 0.78 0.002% * 0.1491% (0.14 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 19.52 +/- 0.78 0.000% * 0.2697% (0.25 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 41 17.12 +/- 0.45 0.001% * 0.0536% (0.05 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 14.21 +/- 0.60 0.003% * 0.0145% (0.01 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 3.0, residual support = 39.8: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.856% * 93.0868% (0.72 3.00 39.77) = 99.999% kept QB LYS+ 106 - HB2 ASP- 105 5.32 +/- 0.26 0.134% * 0.7960% (0.93 0.02 20.76) = 0.001% HB ILE 103 - HB2 ASP- 105 8.38 +/- 0.15 0.008% * 0.5578% (0.65 0.02 5.88) = 0.000% HB ILE 56 - HB2 ASP- 105 14.04 +/- 0.45 0.000% * 0.7044% (0.82 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 16.66 +/- 1.75 0.000% * 0.5253% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 17.43 +/- 0.73 0.000% * 0.5897% (0.69 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 18.40 +/- 0.45 0.000% * 0.7044% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 19.15 +/- 0.81 0.000% * 0.7496% (0.87 0.02 0.02) = 0.000% T HB2 MET 92 - HB2 ASP- 105 16.50 +/- 0.74 0.000% * 0.3048% (0.36 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ASP- 105 15.64 +/- 0.31 0.000% * 0.1808% (0.21 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 18.41 +/- 0.41 0.000% * 0.4272% (0.50 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 20.92 +/- 0.47 0.000% * 0.7837% (0.91 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 21.83 +/- 0.34 0.000% * 0.5897% (0.69 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 3145 (0.25, 2.23, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 1.5, residual support = 5.0: T QG2 THR 118 - HB2 ASP- 105 3.16 +/- 0.22 100.000% *100.0000% (0.54 1.50 5.00) = 100.000% kept Distance limit 3.32 A violated in 0 structures by 0.01 A, kept. Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.5, residual support = 5.0: T QG2 THR 118 - HB3 ASP- 105 3.40 +/- 0.16 100.000% *100.0000% (0.57 1.50 5.00) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3147 (2.98, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.893, support = 4.48, residual support = 55.7: HB2 PHE 97 - HB2 ASP- 105 3.82 +/- 0.16 94.378% * 57.1822% (0.89 4.52 57.19) = 96.017% kept QE LYS+ 106 - HB2 ASP- 105 6.79 +/- 0.74 5.291% * 42.3097% (0.85 3.53 20.76) = 3.983% kept HB3 PHE 60 - HB2 ASP- 105 12.30 +/- 0.41 0.087% * 0.1943% (0.69 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 105 10.55 +/- 0.64 0.238% * 0.0667% (0.24 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 ASP- 105 18.91 +/- 0.28 0.006% * 0.2470% (0.87 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.79, residual support = 57.2: T HB2 PHE 97 - HB3 ASP- 105 2.38 +/- 0.19 99.698% * 98.2204% (0.87 3.79 57.19) = 99.999% kept T QE LYS+ 106 - HB3 ASP- 105 7.06 +/- 0.59 0.245% * 0.2454% (0.41 0.02 20.76) = 0.001% QE LYS+ 99 - HB3 ASP- 105 9.56 +/- 0.63 0.034% * 0.4335% (0.73 0.02 0.02) = 0.000% QE LYS+ 102 - HB3 ASP- 105 10.99 +/- 0.66 0.013% * 0.1489% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 ASP- 105 11.54 +/- 0.55 0.009% * 0.1489% (0.25 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 ASP- 105 17.49 +/- 0.39 0.001% * 0.5354% (0.90 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 17.28 +/- 0.68 0.001% * 0.2676% (0.45 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3149 (4.79, 1.86, 47.73 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 39.8: O T HA ASP- 105 - HB3 ASP- 105 3.01 +/- 0.04 99.998% * 99.0793% (0.87 3.00 39.77) = 100.000% kept HA LEU 80 - HB3 ASP- 105 21.00 +/- 0.79 0.001% * 0.3414% (0.45 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 105 23.79 +/- 0.44 0.000% * 0.4619% (0.61 0.02 0.02) = 0.000% HA THR 23 - HB3 ASP- 105 22.85 +/- 0.50 0.001% * 0.1175% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 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 = 4.4, residual support = 39.8: O HN ASP- 105 - HB3 ASP- 105 3.06 +/- 0.14 99.994% * 99.8201% (0.95 4.40 39.77) = 100.000% kept HN ALA 88 - HB3 ASP- 105 15.60 +/- 0.49 0.006% * 0.1799% (0.38 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3151 (8.99, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 3.59, residual support = 20.8: HN LYS+ 106 - HB3 ASP- 105 3.44 +/- 0.24 99.571% * 99.5116% (0.18 3.59 20.76) = 99.998% kept HN VAL 41 - HB3 ASP- 105 8.66 +/- 0.23 0.429% * 0.4884% (0.15 0.02 0.02) = 0.002% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3152 (7.13, 2.23, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 2.96, residual support = 57.2: QD PHE 97 - HB2 ASP- 105 3.60 +/- 0.51 99.784% * 99.2073% (0.87 2.96 57.19) = 99.999% kept HZ3 TRP 87 - HB2 ASP- 105 10.43 +/- 0.47 0.214% * 0.6308% (0.82 0.02 0.02) = 0.001% HE3 TRP 49 - HB2 ASP- 105 24.17 +/- 0.35 0.001% * 0.1619% (0.21 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 3153 (7.80, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 4.6, residual support = 39.8: O HN ASP- 105 - HB2 ASP- 105 3.90 +/- 0.06 99.980% * 99.8277% (0.89 4.60 39.77) = 100.000% kept HN ALA 88 - HB2 ASP- 105 16.16 +/- 0.62 0.020% * 0.1723% (0.36 0.02 0.02) = 0.000% Distance limit 4.13 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 = 3.61, residual support = 20.8: HN LYS+ 106 - HB2 ASP- 105 2.76 +/- 0.18 99.956% * 99.5137% (0.17 3.61 20.76) = 100.000% kept HN VAL 41 - HB2 ASP- 105 10.18 +/- 0.27 0.044% * 0.4863% (0.15 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3155 (5.30, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.14, residual support = 2.28: T HA MET 96 - HA LYS+ 106 2.82 +/- 0.24 99.981% * 99.2468% (0.87 1.14 2.28) = 100.000% kept HA PHE 72 - HA LYS+ 106 11.93 +/- 0.36 0.019% * 0.7532% (0.38 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3156 (7.15, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.97, residual support = 12.0: QD PHE 97 - HA LYS+ 106 2.62 +/- 0.50 99.641% * 99.5805% (0.45 3.97 12.04) = 99.998% kept HZ3 TRP 87 - HA LYS+ 106 7.29 +/- 0.44 0.359% * 0.4195% (0.38 0.02 0.02) = 0.002% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 3.28, residual support = 12.0: HN PHE 97 - HA LYS+ 106 3.35 +/- 0.13 99.754% * 99.2084% (0.90 3.28 12.04) = 99.999% kept HN LEU 115 - HA LYS+ 106 9.40 +/- 0.25 0.212% * 0.6043% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - HA LYS+ 106 12.76 +/- 0.22 0.034% * 0.1873% (0.28 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 3158 (8.98, 5.63, 56.31 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 5.18, residual support = 130.5: O HN LYS+ 106 - HA LYS+ 106 2.84 +/- 0.01 100.000% *100.0000% (0.61 5.18 130.53) = 100.000% kept Distance limit 3.58 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 = 4.25, residual support = 19.8: O HN VAL 107 - HA LYS+ 106 2.20 +/- 0.02 100.000% * 99.5269% (0.99 4.25 19.82) = 100.000% kept HN GLY 51 - HA LYS+ 106 18.96 +/- 0.25 0.000% * 0.4731% (1.00 0.02 0.02) = 0.000% Distance limit 2.80 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 = 5.24, residual support = 130.5: O HN LYS+ 106 - QB LYS+ 106 3.26 +/- 0.23 99.849% * 99.6647% (0.18 5.24 130.53) = 99.999% kept HN VAL 41 - QB LYS+ 106 9.88 +/- 0.39 0.151% * 0.3353% (0.15 0.02 0.02) = 0.001% Distance limit 3.57 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 = 4.26, residual support = 19.8: HN VAL 107 - QB LYS+ 106 3.28 +/- 0.10 99.996% * 99.5290% (0.99 4.26 19.82) = 100.000% kept HN GLY 51 - QB LYS+ 106 17.69 +/- 0.35 0.004% * 0.4710% (1.00 0.02 0.02) = 0.000% Distance limit 3.79 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 = 5.73, residual support = 130.5: O T HG3 LYS+ 106 - QB LYS+ 106 2.41 +/- 0.10 99.660% * 95.5753% (0.61 5.73 130.53) = 99.999% kept T QB LEU 98 - QB LYS+ 106 6.89 +/- 0.43 0.204% * 0.3993% (0.73 0.02 0.02) = 0.001% HD3 LYS+ 121 - QB LYS+ 106 8.50 +/- 0.84 0.066% * 0.2261% (0.41 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 106 9.79 +/- 0.51 0.024% * 0.4931% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 106 10.58 +/- 0.82 0.017% * 0.4403% (0.80 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 12.99 +/- 1.05 0.005% * 0.4593% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 106 10.37 +/- 0.37 0.017% * 0.0744% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 14.08 +/- 0.17 0.003% * 0.3993% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 106 14.10 +/- 0.86 0.003% * 0.1529% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 15.55 +/- 0.65 0.001% * 0.2465% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 17.91 +/- 0.50 0.001% * 0.5202% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 18.01 +/- 0.56 0.001% * 0.4931% (0.90 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 24.11 +/- 1.89 0.000% * 0.5202% (0.95 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.993, support = 0.0199, residual support = 0.0199: QG2 VAL 108 - QB LYS+ 106 4.00 +/- 0.79 94.656% * 32.3606% (1.00 0.02 0.02) = 94.901% kept HB2 LEU 104 - QB LYS+ 106 7.25 +/- 0.16 4.774% * 31.7904% (0.98 0.02 0.02) = 4.702% kept QD1 ILE 119 - QB LYS+ 106 10.70 +/- 0.23 0.476% * 24.7859% (0.76 0.02 0.02) = 0.366% HG3 LYS+ 112 - QB LYS+ 106 14.42 +/- 0.56 0.094% * 11.0630% (0.34 0.02 0.02) = 0.032% Distance limit 3.45 A violated in 8 structures by 0.52 A, eliminated. Peak unassigned. Peak 3164 (1.16, 1.87, 37.27 ppm): 6 chemical-shift based assignments, quality = 0.861, support = 0.02, residual support = 1.4: HG13 ILE 103 - QB LYS+ 106 3.92 +/- 0.41 52.657% * 32.4723% (1.00 0.02 0.02) = 76.355% kept QG2 THR 94 - QB LYS+ 106 4.11 +/- 0.30 40.820% * 9.0486% (0.28 0.02 0.02) = 16.494% kept QG2 VAL 107 - QB LYS+ 106 5.50 +/- 0.08 6.290% * 24.8714% (0.76 0.02 19.82) = 6.986% kept HG2 LYS+ 121 - QB LYS+ 106 9.89 +/- 0.40 0.199% * 17.1224% (0.53 0.02 0.02) = 0.152% HB3 LYS+ 112 - QB LYS+ 106 14.21 +/- 0.16 0.021% * 10.0448% (0.31 0.02 0.02) = 0.010% QB ALA 20 - QB LYS+ 106 15.46 +/- 0.74 0.013% * 6.4405% (0.20 0.02 0.02) = 0.004% Distance limit 3.62 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.133, support = 4.84, residual support = 100.9: HN LYS+ 81 - QG LYS+ 81 2.15 +/- 0.19 99.944% * 81.8439% (0.13 4.84 100.93) = 99.999% kept HE3 TRP 27 - HG2 LYS+ 33 9.17 +/- 0.41 0.020% * 2.4878% (0.98 0.02 0.02) = 0.001% HN THR 23 - QG LYS+ 81 9.45 +/- 0.63 0.016% * 0.6393% (0.25 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 106 10.63 +/- 0.79 0.009% * 0.8715% (0.34 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 12.21 +/- 0.53 0.003% * 1.1911% (0.47 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 33 13.94 +/- 0.78 0.002% * 1.3353% (0.53 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 15.62 +/- 1.68 0.001% * 1.5088% (0.59 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 16.48 +/- 0.80 0.001% * 1.4561% (0.57 0.02 0.02) = 0.000% QE PHE 95 - QG LYS+ 81 14.54 +/- 0.49 0.001% * 0.6880% (0.27 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 33 14.98 +/- 1.12 0.001% * 0.5023% (0.20 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 33 17.70 +/- 0.94 0.000% * 1.4369% (0.57 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 18.23 +/- 0.92 0.000% * 1.1495% (0.45 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 106 17.44 +/- 1.03 0.000% * 0.3046% (0.12 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 106 20.91 +/- 1.63 0.000% * 0.8098% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.95 +/- 0.80 0.000% * 0.7057% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.57 +/- 1.45 0.000% * 0.4280% (0.17 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 26.08 +/- 0.78 0.000% * 2.4009% (0.95 0.02 0.02) = 0.000% HN LEU 67 - QG LYS+ 81 22.98 +/- 0.39 0.000% * 0.2405% (0.09 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.762, residual support = 1.52: HN GLU- 79 - QG LYS+ 81 3.78 +/- 0.11 99.358% * 81.5581% (0.27 0.76 1.53) = 99.982% kept HN VAL 70 - HG2 LYS+ 33 10.54 +/- 1.23 0.277% * 3.8408% (0.49 0.02 0.02) = 0.013% HN THR 94 - HG2 LYS+ 106 11.19 +/- 1.06 0.198% * 0.9470% (0.12 0.02 0.02) = 0.002% HN THR 94 - QG LYS+ 81 11.33 +/- 0.44 0.142% * 0.7476% (0.09 0.02 0.02) = 0.001% HN VAL 70 - HG2 LYS+ 106 17.68 +/- 0.94 0.010% * 2.3294% (0.30 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.82 +/- 0.60 0.004% * 4.4673% (0.57 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.76 +/- 1.41 0.005% * 2.7093% (0.34 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 20.36 +/- 0.53 0.004% * 1.5615% (0.20 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.19 +/- 0.43 0.002% * 1.8389% (0.23 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 5.66, residual support = 130.5: O HA LYS+ 106 - HG3 LYS+ 106 3.23 +/- 0.55 99.959% * 99.5647% (0.18 5.66 130.53) = 100.000% kept HA LYS+ 106 - HG3 LYS+ 102 12.92 +/- 0.81 0.034% * 0.0641% (0.03 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 65 17.95 +/- 0.54 0.005% * 0.1476% (0.07 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 33 19.38 +/- 0.35 0.003% * 0.2235% (0.11 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 3168 (3.19, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.31, residual support = 48.7: T HB2 PHE 95 - HB VAL 107 1.91 +/- 0.07 100.000% *100.0000% (0.69 4.31 48.74) = 100.000% kept Distance limit 3.24 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 = 2.89, residual support = 56.6: O T QG2 VAL 107 - HB VAL 107 2.13 +/- 0.01 99.911% * 98.1982% (0.72 2.89 56.63) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.51 +/- 0.89 0.065% * 0.1355% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB VAL 107 9.95 +/- 0.48 0.010% * 0.6607% (0.70 0.02 0.02) = 0.000% HG13 ILE 103 - HB VAL 107 9.60 +/- 0.45 0.013% * 0.4429% (0.47 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 16.24 +/- 0.50 0.001% * 0.4429% (0.47 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.91 +/- 0.59 0.000% * 0.1199% (0.13 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 3171 (1.10, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 3.62, residual support = 56.6: O T QG1 VAL 107 - HB VAL 107 2.11 +/- 0.02 99.930% * 98.6618% (0.71 3.62 56.63) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.51 +/- 0.89 0.061% * 0.1239% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 107 10.63 +/- 0.97 0.007% * 0.4647% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 17.76 +/- 1.14 0.000% * 0.5136% (0.67 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.91 +/- 0.59 0.000% * 0.1387% (0.18 0.02 0.02) = 0.000% T QG2 VAL 24 - HB VAL 107 17.33 +/- 0.35 0.000% * 0.0974% (0.13 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 3172 (0.59, 2.40, 36.05 ppm): 7 chemical-shift based assignments, quality = 0.661, support = 0.0198, residual support = 1.44: QD1 LEU 63 - HB VAL 107 5.42 +/- 0.39 54.141% * 18.9779% (0.71 0.02 0.02) = 60.427% kept QD2 LEU 115 - HB VAL 107 6.03 +/- 0.38 29.173% * 17.8728% (0.67 0.02 4.65) = 30.664% kept QD2 LEU 63 - HB VAL 107 6.68 +/- 0.42 15.430% * 8.6803% (0.33 0.02 0.02) = 7.877% kept QD1 LEU 104 - HB VAL 107 11.02 +/- 0.43 0.830% * 13.2994% (0.50 0.02 0.02) = 0.649% QD1 LEU 73 - HB VAL 107 13.48 +/- 0.53 0.243% * 18.9779% (0.71 0.02 0.02) = 0.271% QD2 LEU 80 - HB VAL 107 16.07 +/- 0.56 0.081% * 17.3638% (0.65 0.02 0.02) = 0.083% QG1 VAL 83 - HB VAL 107 15.53 +/- 0.48 0.102% * 4.8278% (0.18 0.02 0.02) = 0.029% Distance limit 3.99 A violated in 19 structures by 0.89 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 = 48.7: QD PHE 95 - HB VAL 107 2.49 +/- 0.33 99.994% * 99.8337% (0.63 3.85 48.74) = 100.000% kept HN ALA 47 - HB VAL 107 13.33 +/- 0.39 0.006% * 0.1663% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3174 (7.15, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.323, support = 0.0199, residual support = 0.744: QD PHE 97 - HB VAL 107 4.93 +/- 0.27 99.147% * 54.4328% (0.33 0.02 0.75) = 99.285% kept HZ3 TRP 87 - HB VAL 107 10.96 +/- 0.43 0.853% * 45.5672% (0.27 0.02 0.02) = 0.715% Distance limit 3.82 A violated in 20 structures by 1.11 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 = 56.6: O HN VAL 107 - HB VAL 107 2.39 +/- 0.09 99.999% * 99.3983% (0.72 3.33 56.63) = 100.000% kept HN GLY 51 - HB VAL 107 16.32 +/- 0.25 0.001% * 0.6017% (0.73 0.02 0.02) = 0.000% Distance limit 3.36 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 = 3.74, residual support = 48.7: HN PHE 95 - HB VAL 107 3.30 +/- 0.23 100.000% *100.0000% (0.47 3.74 48.74) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 3177 (1.15, 1.09, 22.46 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.74, residual support = 56.6: O QG2 VAL 107 - QG1 VAL 107 2.08 +/- 0.03 99.656% * 98.1522% (0.99 3.74 56.63) = 99.999% kept HG2 LYS+ 121 - QG1 VAL 107 7.27 +/- 0.34 0.058% * 0.5105% (0.97 0.02 0.02) = 0.000% T HG13 ILE 119 - QG1 VAL 107 5.93 +/- 0.78 0.239% * 0.1047% (0.20 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 8.98 +/- 0.40 0.016% * 0.3422% (0.65 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 24 10.39 +/- 0.17 0.006% * 0.0813% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 VAL 24 8.60 +/- 0.36 0.021% * 0.0220% (0.04 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 15.12 +/- 0.41 0.001% * 0.3422% (0.65 0.02 0.02) = 0.000% HG13 ILE 103 - QG2 VAL 24 12.79 +/- 0.62 0.002% * 0.0813% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 24 15.01 +/- 0.32 0.001% * 0.1246% (0.24 0.02 0.02) = 0.000% T HB3 LEU 31 - QG1 VAL 107 16.48 +/- 0.50 0.000% * 0.0926% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 24 22.61 +/- 0.57 0.000% * 0.1213% (0.23 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 24 21.52 +/- 0.48 0.000% * 0.0249% (0.05 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3178 (2.39, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 3.62, residual support = 56.6: O T HB VAL 107 - QG1 VAL 107 2.11 +/- 0.02 99.672% * 97.0442% (0.65 3.62 56.63) = 99.999% kept HB2 GLN 116 - QG1 VAL 107 6.29 +/- 0.24 0.146% * 0.1452% (0.18 0.02 0.02) = 0.000% QE LYS+ 112 - QG1 VAL 107 7.15 +/- 0.76 0.084% * 0.2067% (0.25 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 24 7.52 +/- 0.48 0.054% * 0.1646% (0.20 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 24 8.66 +/- 1.27 0.031% * 0.1966% (0.24 0.02 0.02) = 0.000% HB3 PHE 45 - QG1 VAL 107 10.63 +/- 0.23 0.006% * 0.2067% (0.25 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 17.58 +/- 0.54 0.000% * 0.6925% (0.84 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 24 11.41 +/- 0.38 0.004% * 0.0491% (0.06 0.02 0.02) = 0.000% QG GLN 32 - QG1 VAL 107 19.07 +/- 0.63 0.000% * 0.8273% (1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG1 VAL 107 16.08 +/- 0.78 0.001% * 0.2067% (0.25 0.02 0.02) = 0.000% T HB VAL 107 - QG2 VAL 24 17.33 +/- 0.35 0.000% * 0.1275% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 24 16.84 +/- 0.56 0.000% * 0.0491% (0.06 0.02 0.02) = 0.000% T QE LYS+ 112 - QG2 VAL 24 20.94 +/- 0.54 0.000% * 0.0491% (0.06 0.02 0.02) = 0.000% HB2 GLN 116 - QG2 VAL 24 25.00 +/- 0.33 0.000% * 0.0345% (0.04 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 3179 (2.39, 1.15, 21.16 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 2.89, residual support = 56.6: O T HB VAL 107 - QG2 VAL 107 2.13 +/- 0.01 99.731% * 97.1402% (0.65 2.89 56.63) = 99.999% kept T QE LYS+ 112 - QG2 VAL 107 6.37 +/- 0.52 0.162% * 0.2587% (0.25 0.02 0.02) = 0.000% HB2 GLN 116 - QG2 VAL 107 7.06 +/- 0.21 0.078% * 0.1817% (0.18 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 107 8.37 +/- 0.27 0.028% * 0.2587% (0.25 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 107 15.77 +/- 0.50 0.001% * 0.8667% (0.84 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 18.95 +/- 0.63 0.000% * 1.0353% (1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 107 17.44 +/- 0.71 0.000% * 0.2587% (0.25 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 3180 (2.01, 1.15, 21.16 ppm): 12 chemical-shift based assignments, quality = 0.675, support = 0.967, residual support = 2.66: T QB GLU- 114 - QG2 VAL 107 2.69 +/- 0.33 92.542% * 43.0192% (0.65 0.99 2.90) = 91.782% kept HB2 LYS+ 111 - QG2 VAL 107 4.28 +/- 0.20 7.246% * 49.1884% (0.99 0.74 0.02) = 8.217% kept T HB ILE 119 - QG2 VAL 107 7.71 +/- 0.46 0.199% * 0.2360% (0.18 0.02 0.02) = 0.001% HB2 GLN 17 - QG2 VAL 107 16.57 +/- 0.52 0.002% * 1.3473% (1.00 0.02 0.02) = 0.000% HB ILE 19 - QG2 VAL 107 15.72 +/- 0.33 0.003% * 0.7628% (0.57 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 107 17.21 +/- 0.51 0.002% * 1.0788% (0.80 0.02 0.02) = 0.000% QB GLU- 15 - QG2 VAL 107 18.33 +/- 0.59 0.001% * 1.3473% (1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 VAL 107 16.63 +/- 0.82 0.002% * 0.6558% (0.49 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 107 17.75 +/- 0.86 0.001% * 0.5539% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 21.70 +/- 0.35 0.000% * 1.2745% (0.95 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 107 16.65 +/- 0.44 0.002% * 0.2360% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 107 18.35 +/- 0.22 0.001% * 0.3000% (0.22 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 1 structures by 0.02 A, kept. Peak 3181 (0.59, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.138, support = 1.19, residual support = 3.68: T QG1 VAL 83 - QG2 VAL 24 1.81 +/- 0.20 97.302% * 4.2186% (0.06 1.13 3.02) = 83.432% kept QD2 LEU 80 - QG2 VAL 24 3.93 +/- 0.47 1.756% * 25.2600% (0.21 1.87 9.09) = 9.013% kept QD2 LEU 115 - QG1 VAL 107 4.51 +/- 0.29 0.576% * 63.9444% (0.92 1.09 4.65) = 7.485% kept T QD1 LEU 63 - QG1 VAL 107 5.39 +/- 0.44 0.212% * 1.2405% (0.98 0.02 0.02) = 0.053% T QD2 LEU 63 - QG1 VAL 107 6.08 +/- 0.49 0.111% * 0.5674% (0.45 0.02 0.02) = 0.013% T QD1 LEU 73 - QG2 VAL 24 7.03 +/- 0.15 0.035% * 0.2948% (0.23 0.02 0.02) = 0.002% T QD1 LEU 104 - QG1 VAL 107 9.38 +/- 0.31 0.006% * 0.8693% (0.69 0.02 0.02) = 0.001% T QD1 LEU 73 - QG1 VAL 107 12.80 +/- 0.45 0.001% * 1.2405% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 107 15.04 +/- 0.47 0.000% * 1.1350% (0.90 0.02 0.02) = 0.000% T QG1 VAL 83 - QG1 VAL 107 14.46 +/- 0.38 0.000% * 0.3156% (0.25 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 24 14.25 +/- 0.42 0.000% * 0.2948% (0.23 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 24 15.27 +/- 0.65 0.000% * 0.2066% (0.16 0.02 0.02) = 0.000% T QD2 LEU 63 - QG2 VAL 24 15.43 +/- 0.64 0.000% * 0.1348% (0.11 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 24 18.49 +/- 0.30 0.000% * 0.2776% (0.22 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3182 (0.46, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 1.08, residual support = 4.65: QD1 LEU 115 - QG2 VAL 107 3.94 +/- 0.14 99.457% * 97.2782% (0.38 1.08 4.65) = 99.985% kept QG1 VAL 75 - QG2 VAL 107 9.54 +/- 0.56 0.543% * 2.7218% (0.57 0.02 0.02) = 0.015% Distance limit 3.66 A violated in 7 structures by 0.28 A, kept. Peak 3183 (0.70, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.879, support = 0.02, residual support = 0.02: QD1 LEU 98 - QG2 VAL 107 9.23 +/- 0.99 90.313% * 58.0948% (0.90 0.02 0.02) = 92.819% kept QG2 ILE 19 - QG2 VAL 107 13.76 +/- 0.36 9.687% * 41.9052% (0.65 0.02 0.02) = 7.181% kept Distance limit 3.33 A violated in 20 structures by 5.73 A, eliminated. Peak unassigned. Peak 3184 (4.50, 1.15, 21.16 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.31, residual support = 56.6: O T HA VAL 107 - QG2 VAL 107 2.79 +/- 0.06 97.110% * 96.5537% (0.45 3.31 56.63) = 99.986% kept HA LYS+ 111 - QG2 VAL 107 5.05 +/- 0.11 2.785% * 0.4435% (0.34 0.02 0.02) = 0.013% HA PRO 52 - QG2 VAL 107 9.69 +/- 0.20 0.056% * 1.1279% (0.87 0.02 0.02) = 0.001% HA ALA 91 - QG2 VAL 107 10.26 +/- 0.68 0.047% * 0.7887% (0.61 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 16.02 +/- 0.26 0.003% * 1.0861% (0.84 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 3185 (2.07, 1.09, 22.46 ppm): 20 chemical-shift based assignments, quality = 0.44, support = 0.0195, residual support = 11.4: HB VAL 108 - QG1 VAL 107 5.46 +/- 0.25 66.853% * 6.8470% (0.45 0.02 15.34) = 74.112% kept T HB ILE 119 - QG1 VAL 107 6.60 +/- 0.39 22.586% * 3.8082% (0.25 0.02 0.02) = 13.926% kept HB2 PRO 93 - QG1 VAL 107 9.18 +/- 0.27 3.004% * 12.7564% (0.84 0.02 0.02) = 6.205% kept HG2 PRO 58 - QG1 VAL 107 9.86 +/- 0.60 2.053% * 9.8797% (0.65 0.02 0.02) = 3.283% kept HG3 PRO 52 - QG1 VAL 107 11.43 +/- 0.36 0.819% * 9.8797% (0.65 0.02 0.02) = 1.310% HB2 GLN 30 - QG2 VAL 24 8.97 +/- 0.70 3.860% * 0.9050% (0.06 0.02 0.02) = 0.566% HB2 ARG+ 54 - QG1 VAL 107 13.61 +/- 0.31 0.277% * 8.0351% (0.53 0.02 0.02) = 0.361% HB2 PRO 93 - QG2 VAL 24 16.16 +/- 0.45 0.100% * 3.0316% (0.20 0.02 0.02) = 0.049% HB2 GLN 30 - QG1 VAL 107 17.21 +/- 0.53 0.070% * 3.8082% (0.25 0.02 0.02) = 0.043% HB3 GLU- 100 - QG1 VAL 107 17.08 +/- 0.37 0.073% * 3.0224% (0.20 0.02 0.02) = 0.036% HB2 GLU- 14 - QG1 VAL 107 23.30 +/- 1.45 0.012% * 11.0899% (0.73 0.02 0.02) = 0.022% HB2 GLU- 14 - QG2 VAL 24 18.30 +/- 1.09 0.052% * 2.6356% (0.17 0.02 0.02) = 0.022% HG3 PRO 52 - QG2 VAL 24 18.24 +/- 0.57 0.048% * 2.3479% (0.15 0.02 0.02) = 0.018% HB VAL 108 - QG2 VAL 24 17.84 +/- 0.91 0.060% * 1.6272% (0.11 0.02 0.02) = 0.016% HB3 GLU- 100 - QG2 VAL 24 16.73 +/- 0.59 0.082% * 0.7183% (0.05 0.02 0.02) = 0.010% HG2 MET 11 - QG1 VAL 107 29.43 +/- 2.64 0.003% * 11.6715% (0.76 0.02 0.02) = 0.006% HG2 MET 11 - QG2 VAL 24 23.95 +/- 2.94 0.013% * 2.7738% (0.18 0.02 0.02) = 0.006% HG2 PRO 58 - QG2 VAL 24 23.00 +/- 0.40 0.012% * 2.3479% (0.15 0.02 0.02) = 0.005% HB2 ARG+ 54 - QG2 VAL 24 23.51 +/- 0.60 0.010% * 1.9096% (0.13 0.02 0.02) = 0.003% HB ILE 119 - QG2 VAL 24 23.47 +/- 0.47 0.011% * 0.9050% (0.06 0.02 0.02) = 0.002% Distance limit 3.34 A violated in 20 structures by 1.80 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 22.46 ppm): 16 chemical-shift based assignments, quality = 0.9, support = 0.668, residual support = 4.42: HA LEU 115 - QG1 VAL 107 2.19 +/- 0.27 91.371% * 33.8822% (0.90 0.61 4.65) = 86.882% kept HA GLU- 114 - QG1 VAL 107 3.46 +/- 0.25 7.865% * 59.4101% (0.92 1.04 2.90) = 13.113% kept HA ASN 28 - QG2 VAL 24 5.26 +/- 0.17 0.603% * 0.2548% (0.21 0.02 12.45) = 0.004% HA THR 26 - QG2 VAL 24 6.61 +/- 0.14 0.149% * 0.1781% (0.14 0.02 2.69) = 0.001% HA1 GLY 101 - QG1 VAL 107 15.24 +/- 0.57 0.001% * 1.2250% (0.99 0.02 0.02) = 0.000% HA ARG+ 54 - QG1 VAL 107 13.09 +/- 0.37 0.002% * 0.4216% (0.34 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 VAL 24 13.46 +/- 2.03 0.003% * 0.2911% (0.24 0.02 0.02) = 0.000% HA ALA 124 - QG1 VAL 107 13.61 +/- 0.44 0.002% * 0.3082% (0.25 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 17.40 +/- 0.31 0.000% * 1.2114% (0.98 0.02 0.02) = 0.000% HA ALA 34 - QG2 VAL 24 13.73 +/- 0.25 0.002% * 0.2879% (0.23 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 17.61 +/- 0.42 0.000% * 1.0721% (0.87 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 20.98 +/- 0.26 0.000% * 0.7496% (0.61 0.02 0.02) = 0.000% HA LEU 115 - QG2 VAL 24 20.35 +/- 0.34 0.000% * 0.2634% (0.21 0.02 0.02) = 0.000% HA GLU- 114 - QG2 VAL 24 22.49 +/- 0.48 0.000% * 0.2711% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - QG2 VAL 24 21.79 +/- 0.57 0.000% * 0.1002% (0.08 0.02 0.02) = 0.000% HA ALA 124 - QG2 VAL 24 26.71 +/- 0.77 0.000% * 0.0732% (0.06 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3187 (4.50, 1.09, 22.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 4.31, residual support = 56.6: O T HA VAL 107 - QG1 VAL 107 2.06 +/- 0.08 99.666% * 96.6158% (0.45 4.31 56.63) = 99.999% kept HA LYS+ 111 - QG1 VAL 107 6.24 +/- 0.28 0.138% * 0.3408% (0.34 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 24 5.89 +/- 0.09 0.190% * 0.1984% (0.20 0.02 25.73) = 0.000% HA PRO 52 - QG1 VAL 107 11.94 +/- 0.26 0.003% * 0.8668% (0.87 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 12.65 +/- 0.67 0.002% * 0.6061% (0.61 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 17.03 +/- 0.26 0.000% * 0.8346% (0.84 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 24 14.78 +/- 0.57 0.001% * 0.1440% (0.14 0.02 0.02) = 0.000% T HA VAL 107 - QG2 VAL 24 17.84 +/- 0.42 0.000% * 0.1065% (0.11 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 24 21.23 +/- 0.45 0.000% * 0.2060% (0.21 0.02 0.02) = 0.000% HA LYS+ 111 - QG2 VAL 24 22.00 +/- 0.40 0.000% * 0.0810% (0.08 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 3188 (7.17, 1.09, 22.46 ppm): 8 chemical-shift based assignments, quality = 0.116, support = 2.97, residual support = 25.7: HD1 TRP 27 - QG2 VAL 24 2.82 +/- 0.28 95.487% * 83.8191% (0.12 2.97 25.73) = 99.867% kept QD PHE 59 - QG1 VAL 107 4.83 +/- 0.43 4.463% * 2.3742% (0.49 0.02 0.02) = 0.132% HH2 TRP 49 - QG1 VAL 107 13.92 +/- 0.51 0.008% * 4.7072% (0.97 0.02 0.02) = 0.000% HE21 GLN 30 - QG2 VAL 24 10.85 +/- 1.11 0.034% * 0.9682% (0.20 0.02 0.02) = 0.000% HE21 GLN 30 - QG1 VAL 107 17.04 +/- 0.81 0.002% * 4.0741% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 VAL 107 16.38 +/- 0.36 0.003% * 2.3742% (0.49 0.02 0.02) = 0.000% QD PHE 59 - QG2 VAL 24 17.50 +/- 0.38 0.002% * 0.5642% (0.12 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 VAL 24 21.24 +/- 0.50 0.001% * 1.1187% (0.23 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.01 A, kept. Peak 3189 (7.02, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 4.27, residual support = 48.7: QD PHE 95 - QG2 VAL 107 1.91 +/- 0.19 99.984% * 99.5369% (0.95 4.27 48.74) = 100.000% kept HN ALA 47 - QG2 VAL 107 10.10 +/- 0.35 0.005% * 0.3768% (0.76 0.02 0.02) = 0.000% QE PHE 72 - QG2 VAL 107 9.09 +/- 0.56 0.010% * 0.0863% (0.18 0.02 0.02) = 0.000% Distance limit 3.51 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 = 4.65: HN LEU 115 - QG2 VAL 107 3.39 +/- 0.26 95.786% * 98.2832% (0.90 1.50 4.65) = 99.974% kept HN ASP- 113 - QG2 VAL 107 5.97 +/- 0.21 3.352% * 0.4063% (0.28 0.02 0.02) = 0.014% HN PHE 97 - QG2 VAL 107 7.55 +/- 0.14 0.861% * 1.3105% (0.90 0.02 0.75) = 0.012% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 3191 (9.15, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.64, residual support = 15.3: HN VAL 108 - QG2 VAL 107 3.01 +/- 0.19 99.769% * 99.3374% (0.57 3.64 15.34) = 99.998% kept HN VAL 43 - QG2 VAL 107 8.36 +/- 0.20 0.231% * 0.6626% (0.69 0.02 0.02) = 0.002% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3192 (9.57, 1.09, 22.46 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.84, residual support = 56.6: HN VAL 107 - QG1 VAL 107 3.44 +/- 0.06 99.969% * 99.2323% (0.99 3.84 56.63) = 100.000% kept HN GLY 51 - QG1 VAL 107 14.68 +/- 0.25 0.017% * 0.5211% (1.00 0.02 0.02) = 0.000% HN VAL 107 - QG2 VAL 24 15.79 +/- 0.38 0.011% * 0.1228% (0.24 0.02 0.02) = 0.000% HN GLY 51 - QG2 VAL 24 19.28 +/- 0.46 0.003% * 0.1239% (0.24 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.09 A, kept. Peak 3193 (9.18, 1.09, 22.46 ppm): 2 chemical-shift based assignments, quality = 0.668, support = 0.02, residual support = 0.02: HN VAL 43 - QG1 VAL 107 8.77 +/- 0.25 86.287% * 80.7980% (0.69 0.02 0.02) = 96.361% kept HN VAL 43 - QG2 VAL 24 11.96 +/- 0.34 13.713% * 19.2020% (0.16 0.02 0.02) = 3.639% kept Distance limit 3.50 A violated in 20 structures by 5.06 A, eliminated. Peak unassigned. Peak 3194 (8.75, 3.67, 43.34 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.2, residual support = 6.47: O HN ALA 110 - HA2 GLY 109 2.73 +/- 0.20 99.950% * 99.1246% (0.99 2.20 6.47) = 100.000% kept HN PHE 45 - HA2 GLY 109 9.74 +/- 0.42 0.050% * 0.8754% (0.97 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3195 (8.62, 3.67, 43.34 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.2, residual support = 9.44: O HN GLY 109 - HA2 GLY 109 2.76 +/- 0.07 99.845% * 96.3960% (0.53 2.20 9.44) = 99.997% kept HN GLN 90 - HA2 GLY 109 8.85 +/- 1.11 0.152% * 1.5721% (0.95 0.02 0.02) = 0.002% HN ILE 103 - HA2 GLY 109 18.09 +/- 0.34 0.001% * 1.6619% (1.00 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 109 18.60 +/- 0.65 0.001% * 0.3700% (0.22 0.02 0.02) = 0.000% Distance limit 3.49 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 = 4.08, residual support = 62.1: O HN VAL 108 - HB VAL 108 2.32 +/- 0.08 99.996% * 99.4087% (0.57 4.08 62.08) = 100.000% kept HN VAL 43 - HB VAL 108 12.93 +/- 0.61 0.004% * 0.5913% (0.69 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 3.09, residual support = 7.28: HN GLY 109 - QG1 VAL 108 2.39 +/- 0.35 99.454% * 89.7984% (0.14 3.09 7.28) = 99.977% kept HN GLN 90 - QG1 VAL 108 6.74 +/- 1.05 0.533% * 3.7235% (0.87 0.02 0.02) = 0.022% HN ILE 103 - QG1 VAL 108 12.66 +/- 0.66 0.010% * 2.9486% (0.69 0.02 0.02) = 0.000% HN SER 82 - QG1 VAL 108 14.41 +/- 0.99 0.003% * 2.9486% (0.69 0.02 0.02) = 0.000% HN GLY 16 - QG1 VAL 108 22.46 +/- 0.79 0.000% * 0.5809% (0.14 0.02 0.02) = 0.000% Distance limit 3.63 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 = 4.52, residual support = 62.1: HN VAL 108 - QG1 VAL 108 3.67 +/- 0.11 99.843% * 99.4664% (0.57 4.52 62.08) = 99.999% kept HN VAL 43 - QG1 VAL 108 10.94 +/- 0.83 0.157% * 0.5336% (0.69 0.02 0.02) = 0.001% Distance limit 4.14 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 = 4.08, residual support = 62.1: HN VAL 108 - QG2 VAL 108 2.57 +/- 0.26 99.961% * 99.4087% (0.57 4.08 62.08) = 100.000% kept HN VAL 43 - QG2 VAL 108 9.88 +/- 0.89 0.039% * 0.5913% (0.69 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3200 (8.65, 1.03, 20.80 ppm): 3 chemical-shift based assignments, quality = 0.78, support = 0.0198, residual support = 0.0198: HN SER 117 - QG2 VAL 108 10.16 +/- 0.61 87.666% * 32.6470% (0.80 0.02 0.02) = 88.914% kept HN SER 82 - QG2 VAL 108 14.78 +/- 1.04 11.327% * 28.0060% (0.69 0.02 0.02) = 9.855% kept HN GLY 16 - QG2 VAL 108 21.71 +/- 0.87 1.008% * 39.3470% (0.97 0.02 0.02) = 1.232% Distance limit 4.34 A violated in 20 structures by 5.61 A, eliminated. Peak unassigned. Peak 3201 (5.58, 0.89, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: HA LEU 73 - QG1 VAL 108 16.15 +/- 1.00 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.88 A violated in 20 structures by 12.27 A, eliminated. Peak unassigned. Peak 3202 (5.60, 1.03, 20.80 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 VAL 108 5.60 +/- 0.77 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 4.04 A violated in 20 structures by 1.56 A, eliminated. Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 6.2, residual support = 312.9: O HG2 LYS+ 111 - HB3 LYS+ 111 2.29 +/- 0.01 99.757% * 96.1849% (0.69 6.20 312.87) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 111 8.05 +/- 0.47 0.058% * 0.3618% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB3 LYS+ 111 6.67 +/- 0.13 0.166% * 0.0791% (0.18 0.02 25.83) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 12.16 +/- 0.49 0.005% * 0.4509% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 13.61 +/- 0.60 0.002% * 0.4361% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 13.68 +/- 0.41 0.002% * 0.3774% (0.84 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB3 LYS+ 111 11.36 +/- 0.31 0.007% * 0.1127% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 16.84 +/- 1.11 0.001% * 0.4171% (0.92 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 18.69 +/- 0.52 0.000% * 0.4429% (0.98 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 19.88 +/- 0.87 0.000% * 0.4053% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 24.19 +/- 0.68 0.000% * 0.3453% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LYS+ 111 21.99 +/- 0.33 0.000% * 0.1858% (0.41 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB3 LYS+ 111 21.60 +/- 1.14 0.000% * 0.0612% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LYS+ 111 28.59 +/- 0.54 0.000% * 0.1395% (0.31 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.623, support = 1.15, residual support = 7.93: QG2 VAL 107 - HB3 LYS+ 111 3.13 +/- 0.18 98.479% * 1.2791% (0.76 0.02 0.02) = 69.080% kept HB3 LYS+ 112 - HB3 LYS+ 111 7.44 +/- 0.08 0.586% * 95.3736% (0.31 3.69 25.83) = 30.671% kept QG2 THR 94 - HB3 LYS+ 111 6.88 +/- 0.30 0.908% * 0.4654% (0.28 0.02 0.02) = 0.232% HG13 ILE 103 - HB3 LYS+ 111 14.53 +/- 0.49 0.010% * 1.6700% (1.00 0.02 0.02) = 0.009% T HG2 LYS+ 121 - HB3 LYS+ 111 13.71 +/- 0.54 0.015% * 0.8806% (0.53 0.02 0.02) = 0.007% QB ALA 20 - HB3 LYS+ 111 19.34 +/- 0.53 0.002% * 0.3312% (0.20 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 1 structures by 0.05 A, kept. Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.62, residual support = 312.9: O HA LYS+ 111 - HB3 LYS+ 111 2.99 +/- 0.01 97.762% * 99.7996% (0.97 6.62 312.87) = 99.999% kept HA VAL 108 - HB3 LYS+ 111 5.72 +/- 0.36 2.198% * 0.0482% (0.15 0.02 0.02) = 0.001% HA PRO 52 - HB3 LYS+ 111 11.00 +/- 0.31 0.040% * 0.1522% (0.49 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 3206 (7.57, 1.53, 33.52 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.17, residual support = 312.9: O HN LYS+ 111 - HB3 LYS+ 111 2.19 +/- 0.05 99.986% * 98.7830% (0.73 5.17 312.87) = 100.000% kept HN ILE 56 - HB3 LYS+ 111 9.89 +/- 0.24 0.012% * 0.1794% (0.34 0.02 2.31) = 0.000% HN LEU 63 - HB3 LYS+ 111 14.33 +/- 0.46 0.001% * 0.1311% (0.25 0.02 0.02) = 0.000% HN ALA 84 - HB3 LYS+ 111 18.62 +/- 0.51 0.000% * 0.3818% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 29.93 +/- 1.74 0.000% * 0.5247% (1.00 0.02 0.02) = 0.000% Distance limit 3.46 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 = 312.9: O HN LYS+ 111 - HB2 LYS+ 111 3.43 +/- 0.14 99.080% * 98.7851% (1.00 7.06 312.87) = 99.999% kept HN ILE 56 - HB2 LYS+ 111 10.46 +/- 0.24 0.126% * 0.2343% (0.84 0.02 2.31) = 0.000% HE21 GLN 32 - HG3 GLN 30 9.89 +/- 1.36 0.303% * 0.0409% (0.15 0.02 1.58) = 0.000% HD21 ASN 28 - HG3 GLN 30 8.78 +/- 0.77 0.442% * 0.0087% (0.03 0.02 7.65) = 0.000% HN LEU 63 - HB2 LYS+ 111 14.96 +/- 0.49 0.015% * 0.2037% (0.73 0.02 0.02) = 0.000% HN ALA 84 - HG3 GLN 30 14.21 +/- 1.13 0.023% * 0.0562% (0.20 0.02 0.02) = 0.000% HN ALA 84 - HB2 LYS+ 111 20.29 +/- 0.52 0.002% * 0.2798% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 17.71 +/- 1.06 0.006% * 0.0409% (0.15 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 22.68 +/- 1.14 0.001% * 0.0471% (0.17 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 23.94 +/- 1.14 0.001% * 0.0562% (0.20 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 31.39 +/- 1.77 0.000% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LYS+ 111 25.19 +/- 0.52 0.001% * 0.0433% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3208 (7.61, 1.33, 24.92 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 6.51, residual support = 312.9: HN LYS+ 111 - HG2 LYS+ 111 3.74 +/- 0.19 99.816% * 94.2703% (0.18 6.51 312.87) = 99.998% kept HN ILE 56 - HG2 LYS+ 111 11.25 +/- 0.27 0.140% * 0.8049% (0.49 0.02 2.31) = 0.001% HN LEU 63 - HG2 LYS+ 111 16.49 +/- 0.52 0.015% * 1.0029% (0.61 0.02 0.02) = 0.000% QE PHE 60 - HG2 LYS+ 111 16.18 +/- 0.32 0.016% * 0.5104% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 111 19.89 +/- 0.72 0.005% * 1.4830% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 111 24.43 +/- 0.58 0.001% * 1.6389% (0.99 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 111 19.01 +/- 0.73 0.006% * 0.2896% (0.18 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 1 structures by 0.03 A, kept. Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 6.54, residual support = 312.9: HN LYS+ 111 - HG3 LYS+ 111 3.24 +/- 0.26 99.667% * 98.0174% (0.65 6.54 312.87) = 99.999% kept HN ILE 56 - HG3 LYS+ 111 9.97 +/- 0.31 0.128% * 0.4475% (0.97 0.02 2.31) = 0.001% HN LEU 63 - HG3 LYS+ 111 16.13 +/- 0.49 0.009% * 0.4626% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 74 11.86 +/- 1.02 0.053% * 0.0494% (0.11 0.02 0.02) = 0.000% HN ILE 56 - HG2 LYS+ 74 12.44 +/- 0.64 0.038% * 0.0478% (0.10 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 74 11.88 +/- 0.75 0.048% * 0.0321% (0.07 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 19.36 +/- 0.80 0.002% * 0.3000% (0.65 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 74 13.51 +/- 0.73 0.023% * 0.0281% (0.06 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 74 13.98 +/- 0.57 0.017% * 0.0186% (0.04 0.02 0.02) = 0.000% HN LYS+ 111 - HG2 LYS+ 74 15.64 +/- 0.53 0.009% * 0.0321% (0.07 0.02 0.02) = 0.000% HZ2 TRP 87 - HG3 LYS+ 111 20.69 +/- 0.68 0.002% * 0.1740% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 24.93 +/- 0.60 0.001% * 0.2625% (0.57 0.02 0.02) = 0.000% HE21 GLN 32 - HG2 LYS+ 74 19.91 +/- 1.32 0.002% * 0.0124% (0.03 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 LYS+ 111 31.84 +/- 1.69 0.000% * 0.1156% (0.25 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.01 A, kept. Peak 3210 (8.52, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.0856, support = 5.68, residual support = 27.6: HN VAL 75 - HG2 LYS+ 74 2.58 +/- 0.61 99.918% * 92.7600% (0.09 5.68 27.57) = 100.000% kept HN ASP- 78 - HG2 LYS+ 74 8.78 +/- 0.98 0.077% * 0.4041% (0.11 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 18.23 +/- 0.74 0.002% * 3.7811% (0.99 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 111 17.48 +/- 0.45 0.002% * 3.0547% (0.80 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.02 A, kept. Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.727, support = 1.17, residual support = 3.55: T HB2 LEU 115 - HA LYS+ 112 2.67 +/- 0.53 95.095% * 19.7158% (0.76 0.75 2.18) = 90.835% kept HB2 LYS+ 111 - HA LYS+ 112 5.15 +/- 0.24 2.790% * 44.8158% (0.18 7.44 25.83) = 6.057% kept QB GLU- 114 - HA LYS+ 112 5.63 +/- 0.31 1.952% * 32.8267% (0.73 1.31 0.43) = 3.104% kept HG3 PRO 58 - HA LYS+ 112 8.20 +/- 0.61 0.158% * 0.5509% (0.80 0.02 0.02) = 0.004% HB2 LEU 67 - HA LYS+ 112 16.91 +/- 0.67 0.002% * 0.2582% (0.38 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 112 20.86 +/- 0.99 0.001% * 0.5968% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 22.54 +/- 0.47 0.000% * 0.5509% (0.80 0.02 0.02) = 0.000% HB VAL 18 - HA LYS+ 112 17.90 +/- 0.58 0.002% * 0.1205% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 112 21.49 +/- 0.69 0.001% * 0.1532% (0.22 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 112 24.06 +/- 0.56 0.000% * 0.1532% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 112 31.27 +/- 0.37 0.000% * 0.2582% (0.38 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 3212 (0.80, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 1.22, residual support = 7.38: T QD1 ILE 56 - HA LYS+ 112 3.07 +/- 0.11 99.954% * 95.9138% (0.84 1.22 7.38) = 100.000% kept HG3 LYS+ 121 - HA LYS+ 112 13.48 +/- 0.55 0.015% * 1.7316% (0.92 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 112 12.12 +/- 0.39 0.027% * 0.5215% (0.28 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 17.19 +/- 1.14 0.004% * 1.0620% (0.57 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 112 24.19 +/- 0.93 0.000% * 0.7712% (0.41 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.907, support = 0.02, residual support = 0.771: QD PHE 55 - HA LYS+ 112 4.08 +/- 0.20 84.090% * 27.0710% (0.95 0.02 0.86) = 89.835% kept QE PHE 95 - HA LYS+ 112 5.47 +/- 0.45 15.885% * 16.2019% (0.57 0.02 0.02) = 10.156% kept HN LEU 67 - HA LYS+ 112 16.68 +/- 0.35 0.019% * 5.6634% (0.20 0.02 0.02) = 0.004% HE3 TRP 27 - HA LYS+ 112 22.49 +/- 0.43 0.003% * 28.0508% (0.98 0.02 0.02) = 0.003% HN THR 23 - HA LYS+ 112 25.72 +/- 0.45 0.001% * 15.0563% (0.53 0.02 0.02) = 0.001% HN LYS+ 81 - HA LYS+ 112 24.29 +/- 0.55 0.002% * 7.9567% (0.28 0.02 0.02) = 0.001% Distance limit 3.71 A violated in 8 structures by 0.25 A, eliminated. Peak unassigned. Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.78, residual support = 235.1: O HN LYS+ 112 - HA LYS+ 112 2.79 +/- 0.02 99.990% * 99.0378% (0.92 5.78 235.13) = 100.000% kept HN THR 46 - HA LYS+ 112 15.32 +/- 0.28 0.004% * 0.1665% (0.45 0.02 0.02) = 0.000% HN MET 92 - HA LYS+ 112 14.19 +/- 0.40 0.006% * 0.1032% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HA LYS+ 112 20.02 +/- 0.43 0.001% * 0.3221% (0.87 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 38.87 +/- 2.05 0.000% * 0.3705% (1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 3215 (8.51, 0.36, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.3, residual support = 235.1: HN LYS+ 112 - HG2 LYS+ 112 3.33 +/- 0.32 99.992% * 98.9890% (0.41 6.30 235.13) = 100.000% kept HN ASP- 78 - HG2 LYS+ 112 19.76 +/- 0.65 0.003% * 0.5843% (0.76 0.02 0.02) = 0.000% HN VAL 75 - HG2 LYS+ 112 17.31 +/- 0.75 0.006% * 0.2360% (0.31 0.02 0.02) = 0.000% HN MET 11 - HG2 LYS+ 112 39.19 +/- 1.98 0.000% * 0.1907% (0.25 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.666, support = 0.0198, residual support = 0.0198: HN PHE 59 - HG2 LYS+ 112 6.94 +/- 0.74 67.332% * 17.7173% (0.53 0.02 0.02) = 56.483% kept QE PHE 59 - HG2 LYS+ 112 8.10 +/- 0.88 27.685% * 30.2011% (0.90 0.02 0.02) = 39.588% kept QD PHE 60 - HG2 LYS+ 112 10.95 +/- 0.63 4.439% * 15.0977% (0.45 0.02 0.02) = 3.173% kept HN LYS+ 66 - HG2 LYS+ 112 15.75 +/- 0.79 0.506% * 31.0863% (0.92 0.02 0.02) = 0.745% HN LYS+ 81 - HG2 LYS+ 112 24.53 +/- 0.84 0.038% * 5.8976% (0.18 0.02 0.02) = 0.011% Distance limit 4.11 A violated in 20 structures by 2.38 A, eliminated. Peak unassigned. Peak 3217 (2.45, 0.36, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.59, residual support = 235.1: O T QE LYS+ 112 - HG2 LYS+ 112 2.33 +/- 0.29 99.984% * 92.1949% (0.20 4.59 235.13) = 100.000% kept T HB3 ASP- 62 - HG2 LYS+ 112 10.77 +/- 0.79 0.013% * 2.0112% (0.99 0.02 0.02) = 0.000% HG3 MET 96 - HG2 LYS+ 112 17.74 +/- 1.04 0.001% * 1.3938% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HG2 LYS+ 112 14.95 +/- 0.75 0.002% * 0.4016% (0.20 0.02 0.02) = 0.000% HB3 ASP- 86 - HG2 LYS+ 112 25.40 +/- 0.99 0.000% * 1.6949% (0.84 0.02 0.02) = 0.000% HG2 GLU- 29 - HG2 LYS+ 112 32.53 +/- 0.85 0.000% * 1.3938% (0.69 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 LYS+ 112 33.14 +/- 1.56 0.000% * 0.9097% (0.45 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3218 (2.45, 1.05, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.65, residual support = 235.1: O T QE LYS+ 112 - HG3 LYS+ 112 2.79 +/- 0.39 99.971% * 92.2793% (0.20 4.65 235.13) = 99.999% kept T HB3 ASP- 62 - HG3 LYS+ 112 11.63 +/- 0.70 0.023% * 1.9895% (0.99 0.02 0.02) = 0.000% HG3 MET 96 - HG3 LYS+ 112 18.61 +/- 0.75 0.001% * 1.3788% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 LYS+ 112 15.50 +/- 0.79 0.004% * 0.3972% (0.20 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 LYS+ 112 26.01 +/- 1.00 0.000% * 1.6766% (0.84 0.02 0.02) = 0.000% HG2 GLU- 29 - HG3 LYS+ 112 33.38 +/- 0.93 0.000% * 1.3788% (0.69 0.02 0.02) = 0.000% HG2 GLU- 36 - HG3 LYS+ 112 34.14 +/- 1.50 0.000% * 0.8999% (0.45 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.294, support = 0.0197, residual support = 0.0197: QE PHE 95 - HG3 LYS+ 112 7.23 +/- 0.63 98.643% * 6.9459% (0.28 0.02 0.02) = 95.900% kept HD1 TRP 49 - HG3 LYS+ 112 16.25 +/- 0.83 0.832% * 24.1093% (0.97 0.02 0.02) = 2.807% kept HN LEU 67 - HG3 LYS+ 112 18.34 +/- 0.65 0.395% * 17.1603% (0.69 0.02 0.02) = 0.948% HD2 HIS 22 - HG3 LYS+ 112 24.29 +/- 1.38 0.075% * 24.9820% (1.00 0.02 0.02) = 0.262% HN THR 23 - HG3 LYS+ 112 26.66 +/- 0.83 0.042% * 7.7106% (0.31 0.02 0.02) = 0.045% HD21 ASN 35 - HG3 LYS+ 112 31.90 +/- 1.38 0.014% * 19.0919% (0.76 0.02 0.02) = 0.038% Distance limit 4.25 A violated in 20 structures by 2.96 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.01, residual support = 235.1: HN LYS+ 112 - HG3 LYS+ 112 3.24 +/- 0.53 99.993% * 98.9407% (0.41 6.01 235.13) = 100.000% kept HN ASP- 78 - HG3 LYS+ 112 20.09 +/- 0.84 0.002% * 0.6123% (0.76 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 112 17.99 +/- 0.72 0.004% * 0.2473% (0.31 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 112 40.08 +/- 2.07 0.000% * 0.1998% (0.25 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.75, residual support = 235.1: O QE LYS+ 112 - HD2 LYS+ 112 2.42 +/- 0.14 99.984% * 90.6094% (0.20 3.75 235.13) = 100.000% kept HB3 ASP- 62 - HD2 LYS+ 112 10.87 +/- 1.14 0.015% * 2.4197% (0.99 0.02 0.02) = 0.000% T HG3 MET 96 - HD2 LYS+ 112 19.33 +/- 0.96 0.000% * 1.6770% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HD2 LYS+ 112 16.68 +/- 1.14 0.001% * 0.4831% (0.20 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 27.20 +/- 1.39 0.000% * 2.0392% (0.84 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 33.95 +/- 1.53 0.000% * 1.6770% (0.69 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 34.27 +/- 1.91 0.000% * 1.0945% (0.45 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3222 (0.36, 1.11, 29.98 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.7, residual support = 235.1: O HG2 LYS+ 112 - HD3 LYS+ 112 2.71 +/- 0.20 99.980% * 99.2484% (0.85 5.70 235.13) = 100.000% kept QG1 VAL 42 - HD3 LYS+ 112 12.93 +/- 1.14 0.010% * 0.3846% (0.94 0.02 0.02) = 0.000% QB ALA 47 - HD3 LYS+ 112 13.04 +/- 0.95 0.010% * 0.3670% (0.89 0.02 0.02) = 0.000% Distance limit 3.43 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 = 235.1: O QE LYS+ 112 - HD3 LYS+ 112 2.34 +/- 0.13 99.982% * 89.4571% (0.19 3.30 235.13) = 99.999% kept HB3 ASP- 62 - HD3 LYS+ 112 10.45 +/- 1.23 0.016% * 2.7167% (0.94 0.02 0.02) = 0.000% HG3 MET 96 - HD3 LYS+ 112 18.69 +/- 1.16 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HD3 LYS+ 112 16.66 +/- 1.01 0.001% * 0.5424% (0.19 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 26.87 +/- 1.22 0.000% * 2.2894% (0.79 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 33.60 +/- 1.66 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 33.61 +/- 2.14 0.000% * 1.2288% (0.42 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 3224 (0.36, 2.43, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 4.59, residual support = 235.1: O T HG2 LYS+ 112 - QE LYS+ 112 2.33 +/- 0.29 99.875% * 98.7924% (0.75 4.59 235.13) = 100.000% kept QB ALA 47 - QE LYS+ 112 10.50 +/- 0.68 0.017% * 0.4539% (0.79 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 ASP- 62 8.05 +/- 0.39 0.076% * 0.0973% (0.17 0.02 0.02) = 0.000% QG1 VAL 42 - QE LYS+ 112 10.67 +/- 1.00 0.015% * 0.4756% (0.83 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB3 ASP- 62 10.77 +/- 0.79 0.013% * 0.0880% (0.15 0.02 0.02) = 0.000% QB ALA 47 - HB3 ASP- 62 14.53 +/- 0.67 0.003% * 0.0929% (0.16 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3225 (0.77, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.439, support = 1.45, residual support = 7.38: QD1 ILE 56 - QE LYS+ 112 3.07 +/- 0.57 99.085% * 88.7740% (0.44 1.45 7.38) = 99.997% kept QD1 ILE 56 - HB3 ASP- 62 8.53 +/- 0.52 0.364% * 0.2498% (0.09 0.02 0.02) = 0.001% QG2 VAL 18 - HB3 ASP- 62 8.69 +/- 0.74 0.344% * 0.1952% (0.07 0.02 0.02) = 0.001% QG2 VAL 18 - QE LYS+ 112 12.28 +/- 1.02 0.034% * 0.9542% (0.34 0.02 0.02) = 0.000% QG2 THR 46 - QE LYS+ 112 11.81 +/- 0.68 0.044% * 0.7164% (0.26 0.02 0.02) = 0.000% QG1 VAL 43 - QE LYS+ 112 14.11 +/- 0.71 0.014% * 1.5015% (0.54 0.02 0.02) = 0.000% QD2 LEU 73 - QE LYS+ 112 15.37 +/- 1.36 0.009% * 1.8585% (0.67 0.02 0.02) = 0.000% QD2 LEU 73 - HB3 ASP- 62 12.70 +/- 0.71 0.031% * 0.3803% (0.14 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 ASP- 62 12.89 +/- 0.43 0.029% * 0.3072% (0.11 0.02 0.02) = 0.000% QG1 VAL 41 - QE LYS+ 112 17.18 +/- 0.98 0.004% * 1.9387% (0.70 0.02 0.02) = 0.000% QG1 VAL 41 - HB3 ASP- 62 15.04 +/- 0.40 0.011% * 0.3967% (0.14 0.02 0.02) = 0.000% QG2 THR 46 - HB3 ASP- 62 12.97 +/- 0.65 0.028% * 0.1466% (0.05 0.02 0.02) = 0.000% HG LEU 31 - QE LYS+ 112 22.28 +/- 1.30 0.001% * 2.1426% (0.77 0.02 0.02) = 0.000% HG LEU 31 - HB3 ASP- 62 20.88 +/- 1.10 0.002% * 0.4384% (0.16 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3226 (1.06, 2.43, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.806, support = 4.65, residual support = 235.1: O T HG3 LYS+ 112 - QE LYS+ 112 2.79 +/- 0.39 94.331% * 98.8167% (0.81 4.65 235.13) = 99.995% kept HG LEU 63 - HB3 ASP- 62 4.99 +/- 1.07 5.514% * 0.0809% (0.15 0.02 42.51) = 0.005% HG LEU 63 - QE LYS+ 112 9.87 +/- 1.37 0.079% * 0.3953% (0.75 0.02 0.02) = 0.000% QG2 VAL 108 - QE LYS+ 112 10.79 +/- 0.64 0.041% * 0.1099% (0.21 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB3 ASP- 62 11.63 +/- 0.70 0.022% * 0.0870% (0.16 0.02 0.02) = 0.000% T QG2 VAL 24 - QE LYS+ 112 20.94 +/- 0.54 0.001% * 0.3368% (0.64 0.02 0.02) = 0.000% HB2 LEU 104 - QE LYS+ 112 17.00 +/- 1.09 0.003% * 0.0680% (0.13 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 ASP- 62 14.94 +/- 0.45 0.005% * 0.0225% (0.04 0.02 0.02) = 0.000% HB2 LEU 104 - HB3 ASP- 62 15.60 +/- 0.62 0.004% * 0.0139% (0.03 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 ASP- 62 21.71 +/- 0.44 0.001% * 0.0689% (0.13 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.43, support = 0.0197, residual support = 0.0197: HG13 ILE 119 - QE LYS+ 112 6.97 +/- 1.66 21.856% * 13.8021% (0.54 0.02 0.02) = 40.609% kept T QG2 VAL 107 - QE LYS+ 112 6.37 +/- 0.52 21.315% * 12.9407% (0.51 0.02 0.02) = 37.132% kept HG13 ILE 119 - HB3 ASP- 62 5.42 +/- 1.03 54.485% * 2.8239% (0.11 0.02 0.02) = 20.713% kept QG2 VAL 107 - HB3 ASP- 62 9.64 +/- 0.51 1.614% * 2.6477% (0.10 0.02 0.02) = 0.575% HG2 LYS+ 121 - QE LYS+ 112 13.77 +/- 1.22 0.218% * 17.8210% (0.70 0.02 0.02) = 0.522% QB ALA 20 - QE LYS+ 112 16.31 +/- 0.87 0.078% * 21.2883% (0.83 0.02 0.02) = 0.223% HG2 LYS+ 121 - HB3 ASP- 62 13.74 +/- 0.60 0.189% * 3.6462% (0.14 0.02 0.02) = 0.093% QB ALA 20 - HB3 ASP- 62 14.63 +/- 0.44 0.140% * 4.3556% (0.17 0.02 0.02) = 0.082% HG13 ILE 103 - QE LYS+ 112 17.44 +/- 0.76 0.048% * 4.2223% (0.17 0.02 0.02) = 0.027% HB3 LEU 31 - QE LYS+ 112 23.42 +/- 1.24 0.008% * 12.9407% (0.51 0.02 0.02) = 0.015% HB3 LEU 31 - HB3 ASP- 62 21.83 +/- 0.90 0.012% * 2.6477% (0.10 0.02 0.02) = 0.004% HG13 ILE 103 - HB3 ASP- 62 18.05 +/- 0.83 0.037% * 0.8639% (0.03 0.02 0.02) = 0.004% Distance limit 3.16 A violated in 20 structures by 1.59 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.723, support = 0.627, residual support = 0.854: QD PHE 55 - QE LYS+ 112 3.05 +/- 0.61 93.388% * 84.8150% (0.72 0.63 0.86) = 99.819% kept QE PHE 95 - QE LYS+ 112 5.49 +/- 0.85 4.272% * 3.0533% (0.82 0.02 0.02) = 0.164% QE PHE 95 - HB3 ASP- 62 6.95 +/- 0.66 1.374% * 0.6247% (0.17 0.02 0.02) = 0.011% HN LEU 67 - HB3 ASP- 62 7.29 +/- 0.53 0.838% * 0.4123% (0.11 0.02 0.02) = 0.004% QD PHE 55 - HB3 ASP- 62 10.63 +/- 0.80 0.094% * 0.5528% (0.15 0.02 0.02) = 0.001% HN LEU 67 - QE LYS+ 112 14.25 +/- 1.45 0.014% * 2.0151% (0.54 0.02 0.02) = 0.000% HD1 TRP 49 - QE LYS+ 112 15.01 +/- 1.01 0.011% * 0.9614% (0.26 0.02 0.02) = 0.000% HE3 TRP 27 - QE LYS+ 112 20.45 +/- 0.87 0.001% * 2.4943% (0.67 0.02 0.02) = 0.000% HN THR 23 - QE LYS+ 112 22.94 +/- 0.70 0.001% * 3.0062% (0.81 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 ASP- 62 18.95 +/- 0.40 0.003% * 0.5103% (0.14 0.02 0.02) = 0.000% HD2 HIS 22 - QE LYS+ 112 20.72 +/- 1.12 0.001% * 0.6165% (0.17 0.02 0.02) = 0.000% HN THR 23 - HB3 ASP- 62 22.62 +/- 0.47 0.001% * 0.6151% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASP- 62 20.43 +/- 0.79 0.002% * 0.1967% (0.05 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 ASP- 62 20.01 +/- 0.90 0.002% * 0.1261% (0.03 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.28, residual support = 20.7: HN GLU- 114 - QB ASP- 113 2.35 +/- 0.07 98.852% * 98.0006% (0.84 3.28 20.75) = 99.992% kept HN GLN 116 - QB ASP- 113 5.09 +/- 0.08 0.975% * 0.7011% (0.98 0.02 1.50) = 0.007% HN THR 118 - QB ASP- 113 6.86 +/- 0.25 0.169% * 0.5727% (0.80 0.02 0.02) = 0.001% HN PHE 60 - QB ASP- 113 12.61 +/- 0.19 0.004% * 0.4049% (0.57 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 22.14 +/- 0.33 0.000% * 0.3207% (0.45 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 3231 (8.43, 2.68, 39.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.19, residual support = 13.6: O HN ASP- 113 - QB ASP- 113 2.09 +/- 0.08 99.999% * 99.8881% (0.98 3.19 13.57) = 100.000% kept HN MET 92 - QB ASP- 113 14.46 +/- 0.46 0.001% * 0.1119% (0.18 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3232 (1.74, 4.37, 57.38 ppm): 4 chemical-shift based assignments, quality = 0.402, support = 0.0196, residual support = 0.0196: T QG1 ILE 56 - HA ASP- 113 8.59 +/- 0.19 98.197% * 20.6001% (0.41 0.02 0.02) = 97.865% kept HB ILE 89 - HA ASP- 113 20.13 +/- 0.44 0.601% * 46.2556% (0.92 0.02 0.02) = 1.344% T HB3 LYS+ 99 - HA ASP- 113 21.36 +/- 0.44 0.419% * 26.3630% (0.53 0.02 0.02) = 0.534% HB VAL 43 - HA ASP- 113 19.23 +/- 0.26 0.784% * 6.7814% (0.14 0.02 0.02) = 0.257% Distance limit 3.70 A violated in 20 structures by 4.89 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.751, support = 4.29, residual support = 47.5: O HN GLU- 114 - HA GLU- 114 2.81 +/- 0.03 51.146% * 27.4129% (0.84 3.76 39.15) = 75.414% kept O HN GLN 116 - HA LEU 115 3.63 +/- 0.01 10.996% * 29.8436% (0.45 7.59 102.04) = 17.651% kept HN GLN 116 - HA GLU- 114 4.73 +/- 0.12 2.280% * 26.3044% (0.98 3.08 0.16) = 3.225% kept HN THR 118 - HA LEU 115 3.10 +/- 0.13 28.927% * 1.6373% (0.37 0.51 0.13) = 2.548% kept HN GLU- 114 - HA LEU 115 5.10 +/- 0.10 1.451% * 14.4039% (0.38 4.30 15.56) = 1.124% HN THR 118 - HA GLU- 114 4.19 +/- 0.23 5.100% * 0.1396% (0.80 0.02 0.29) = 0.038% HN PHE 60 - HA LEU 115 8.06 +/- 0.27 0.094% * 0.0454% (0.26 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.69 +/- 0.29 0.006% * 0.0987% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 17.38 +/- 0.45 0.001% * 0.0360% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 21.11 +/- 0.40 0.000% * 0.0782% (0.45 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.541, support = 6.83, residual support = 172.8: O HN LEU 115 - HA LEU 115 2.82 +/- 0.02 78.344% * 40.2483% (0.41 7.47 229.27) = 73.560% kept O HN LEU 115 - HA GLU- 114 3.57 +/- 0.03 19.108% * 59.3038% (0.90 5.07 15.56) = 26.436% kept HN ASP- 113 - HA GLU- 114 5.20 +/- 0.07 2.001% * 0.0726% (0.28 0.02 20.75) = 0.003% HN ASP- 113 - HA LEU 115 6.56 +/- 0.13 0.500% * 0.0334% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 10.18 +/- 0.27 0.036% * 0.1078% (0.41 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 12.32 +/- 0.30 0.011% * 0.2341% (0.90 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.806, support = 3.79, residual support = 39.1: O HN GLU- 114 - QB GLU- 114 2.57 +/- 0.21 95.472% * 98.2645% (0.81 3.79 39.15) = 99.974% kept HN THR 118 - QB GLU- 114 4.74 +/- 0.21 2.821% * 0.4971% (0.77 0.02 0.29) = 0.015% HN GLN 116 - QB GLU- 114 5.09 +/- 0.17 1.684% * 0.6086% (0.95 0.02 0.16) = 0.011% HN PHE 60 - QB GLU- 114 10.52 +/- 0.47 0.021% * 0.3515% (0.55 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 18.07 +/- 0.44 0.001% * 0.2783% (0.43 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3236 (8.40, 2.00, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 4.88, residual support = 15.6: HN LEU 115 - QB GLU- 114 2.93 +/- 0.24 94.919% * 99.4659% (0.87 4.88 15.56) = 99.993% kept HN ASP- 113 - QB GLU- 114 4.86 +/- 0.26 5.003% * 0.1264% (0.27 0.02 20.75) = 0.007% HN PHE 97 - QB GLU- 114 9.71 +/- 0.36 0.077% * 0.4077% (0.87 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.01 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.833, support = 4.46, residual support = 39.1: HN GLU- 114 - QG GLU- 114 1.97 +/- 0.29 99.087% * 98.5223% (0.83 4.46 39.15) = 99.996% kept HN GLN 116 - QG GLU- 114 5.54 +/- 0.51 0.502% * 0.5181% (0.98 0.02 0.16) = 0.003% HN THR 118 - QG GLU- 114 6.00 +/- 0.44 0.405% * 0.4233% (0.80 0.02 0.29) = 0.002% HN PHE 60 - QG GLU- 114 11.55 +/- 0.83 0.006% * 0.2993% (0.56 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 19.72 +/- 0.77 0.000% * 0.2370% (0.45 0.02 0.02) = 0.000% Distance limit 3.49 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 = 5.16, residual support = 15.6: HN LEU 115 - QG GLU- 114 3.54 +/- 0.73 99.855% * 98.3665% (0.45 5.16 15.56) = 99.999% kept HN PHE 97 - QG GLU- 114 11.23 +/- 0.45 0.143% * 0.3813% (0.45 0.02 0.02) = 0.001% HN ASN 35 - QG GLU- 114 23.64 +/- 0.52 0.002% * 0.4475% (0.52 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 34.27 +/- 1.69 0.000% * 0.8046% (0.94 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.02 A, kept. Peak 3239 (1.10, 2.31, 37.32 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 0.0199, residual support = 2.88: QG1 VAL 107 - QG GLU- 114 3.38 +/- 0.40 99.139% * 28.9511% (0.98 0.02 2.90) = 99.419% kept HD3 LYS+ 112 - QG GLU- 114 8.15 +/- 0.64 0.610% * 24.6705% (0.83 0.02 0.43) = 0.521% HG13 ILE 119 - QG GLU- 114 9.46 +/- 1.13 0.243% * 6.5757% (0.22 0.02 0.02) = 0.055% QG1 VAL 24 - QG GLU- 114 19.47 +/- 1.07 0.003% * 27.2651% (0.92 0.02 0.02) = 0.003% QG2 VAL 24 - QG GLU- 114 19.21 +/- 0.51 0.003% * 5.1727% (0.17 0.02 0.02) = 0.001% HB3 LEU 31 - QG GLU- 114 21.31 +/- 0.63 0.002% * 7.3649% (0.25 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 8 structures by 0.24 A, eliminated. Peak unassigned. Peak 3240 (1.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 0.987, residual support = 2.9: T QG2 VAL 107 - QB GLU- 114 2.69 +/- 0.33 99.728% * 90.1136% (0.59 0.99 2.90) = 99.994% kept HG13 ILE 119 - QB GLU- 114 8.23 +/- 0.81 0.176% * 1.9473% (0.62 0.02 0.02) = 0.004% HG2 LYS+ 121 - QB GLU- 114 9.25 +/- 0.47 0.075% * 2.5143% (0.81 0.02 0.02) = 0.002% HG13 ILE 103 - QB GLU- 114 11.45 +/- 0.49 0.019% * 0.5957% (0.19 0.02 0.02) = 0.000% QB ALA 20 - QB GLU- 114 17.76 +/- 0.56 0.001% * 3.0034% (0.96 0.02 0.02) = 0.000% HB3 LEU 31 - QB GLU- 114 19.89 +/- 0.65 0.001% * 1.8257% (0.59 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 1 structures by 0.03 A, kept. Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.23, residual support = 229.3: O T HA LEU 115 - HB3 LEU 115 2.29 +/- 0.18 99.578% * 98.0336% (0.92 6.23 229.27) = 99.999% kept T HA GLU- 114 - HB3 LEU 115 6.31 +/- 0.28 0.313% * 0.1527% (0.45 0.02 15.56) = 0.000% HA ALA 34 - HB3 LEU 40 7.78 +/- 0.27 0.078% * 0.0320% (0.09 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 115 11.65 +/- 0.41 0.006% * 0.2845% (0.84 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 40 10.80 +/- 0.96 0.012% * 0.0242% (0.07 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 17.04 +/- 0.66 0.001% * 0.2474% (0.73 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 40 12.96 +/- 1.31 0.004% * 0.0290% (0.09 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 40 14.65 +/- 0.51 0.002% * 0.0378% (0.11 0.02 0.02) = 0.000% T HA LEU 115 - HB3 LEU 40 15.41 +/- 0.43 0.001% * 0.0369% (0.11 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 22.59 +/- 0.82 0.000% * 0.3222% (0.95 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 22.21 +/- 0.81 0.000% * 0.2728% (0.80 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 21.46 +/- 1.04 0.000% * 0.2066% (0.61 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 40 13.00 +/- 0.31 0.003% * 0.0089% (0.03 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 115 20.22 +/- 0.71 0.000% * 0.1051% (0.31 0.02 0.02) = 0.000% T HA GLU- 114 - HB3 LEU 40 18.42 +/- 0.36 0.000% * 0.0179% (0.05 0.02 0.02) = 0.000% T HA THR 26 - HB3 LEU 40 18.22 +/- 0.66 0.000% * 0.0070% (0.02 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 40 23.44 +/- 0.90 0.000% * 0.0334% (0.10 0.02 0.02) = 0.000% HA THR 26 - HB3 LEU 115 25.60 +/- 0.63 0.000% * 0.0597% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 115 27.99 +/- 0.85 0.000% * 0.0758% (0.22 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 40 23.05 +/- 0.64 0.000% * 0.0123% (0.04 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3244 (0.44, 1.46, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.13, residual support = 229.3: O T QD1 LEU 115 - HB3 LEU 115 2.36 +/- 0.12 99.993% * 99.5519% (0.87 6.13 229.27) = 100.000% kept QG1 VAL 75 - HB3 LEU 115 13.32 +/- 0.66 0.003% * 0.3670% (0.98 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 40 14.50 +/- 0.66 0.002% * 0.0431% (0.12 0.02 0.02) = 0.000% T QD1 LEU 115 - HB3 LEU 40 15.04 +/- 0.51 0.002% * 0.0381% (0.10 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3245 (0.57, 1.46, 42.01 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 7.33, residual support = 229.3: O T QD2 LEU 115 - HB3 LEU 115 2.55 +/- 0.38 93.116% * 97.3366% (0.45 7.33 229.27) = 99.992% kept QD1 LEU 63 - HB3 LEU 115 5.68 +/- 0.86 0.907% * 0.4741% (0.80 0.02 0.02) = 0.005% QD2 LEU 63 - HB3 LEU 115 6.88 +/- 0.97 0.398% * 0.5466% (0.92 0.02 0.02) = 0.002% QD1 LEU 104 - HB3 LEU 40 5.01 +/- 0.83 4.602% * 0.0155% (0.03 0.02 0.02) = 0.001% QD2 LEU 63 - HB3 LEU 40 7.44 +/- 1.15 0.229% * 0.0641% (0.11 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 40 6.47 +/- 0.31 0.433% * 0.0261% (0.04 0.02 12.53) = 0.000% QD1 LEU 63 - HB3 LEU 40 8.53 +/- 0.55 0.092% * 0.0556% (0.09 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 40 7.81 +/- 0.39 0.161% * 0.0155% (0.03 0.02 10.35) = 0.000% QD1 LEU 73 - HB3 LEU 40 9.78 +/- 0.67 0.037% * 0.0556% (0.09 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 115 15.71 +/- 0.63 0.002% * 0.4741% (0.80 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 115 14.09 +/- 0.67 0.004% * 0.2222% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 115 13.65 +/- 1.11 0.005% * 0.1318% (0.22 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 LEU 115 13.69 +/- 0.54 0.005% * 0.1318% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 115 18.23 +/- 0.62 0.001% * 0.2434% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 115 17.47 +/- 1.66 0.001% * 0.1318% (0.22 0.02 0.02) = 0.000% T QD2 LEU 115 - HB3 LEU 40 13.88 +/- 0.63 0.004% * 0.0311% (0.05 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 40 17.04 +/- 0.92 0.001% * 0.0286% (0.05 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 40 16.23 +/- 1.76 0.002% * 0.0155% (0.03 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.966, support = 7.83, residual support = 93.6: HN GLN 116 - HB3 LEU 115 3.92 +/- 0.37 55.220% * 62.9507% (0.98 8.31 102.04) = 91.050% kept HN GLU- 114 - HB3 LEU 115 5.62 +/- 0.49 7.533% * 22.6636% (0.84 3.51 15.56) = 4.472% kept HN THR 118 - HB3 LEU 115 5.10 +/- 0.18 12.040% * 14.1630% (0.80 2.29 0.13) = 4.466% kept HN PHE 60 - HB3 LEU 115 6.55 +/- 0.59 3.081% * 0.0875% (0.57 0.02 0.02) = 0.007% HN LEU 71 - HB3 LEU 40 4.95 +/- 1.02 22.077% * 0.0081% (0.05 0.02 0.02) = 0.005% HN LEU 71 - HB3 LEU 115 17.77 +/- 0.87 0.007% * 0.0693% (0.45 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 40 15.22 +/- 0.43 0.017% * 0.0145% (0.09 0.02 0.02) = 0.000% HN PHE 60 - HB3 LEU 40 15.25 +/- 0.74 0.016% * 0.0103% (0.07 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 40 18.31 +/- 0.45 0.006% * 0.0178% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 40 20.05 +/- 0.35 0.003% * 0.0151% (0.10 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 7.52, residual support = 229.3: O HN LEU 115 - HB3 LEU 115 3.18 +/- 0.36 98.089% * 99.5815% (0.90 7.52 229.27) = 99.998% kept HN ASP- 113 - HB3 LEU 115 6.30 +/- 0.59 1.663% * 0.0821% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB3 LEU 115 11.23 +/- 0.61 0.067% * 0.2647% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HB3 LEU 40 9.39 +/- 0.36 0.177% * 0.0311% (0.11 0.02 1.99) = 0.000% HN LEU 115 - HB3 LEU 40 18.17 +/- 0.43 0.003% * 0.0311% (0.11 0.02 0.02) = 0.000% HN ASP- 113 - HB3 LEU 40 21.91 +/- 0.40 0.001% * 0.0096% (0.03 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.11 A, kept. Peak 3248 (3.47, 1.98, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 0.75, residual support = 2.18: T HA LYS+ 112 - HB2 LEU 115 2.67 +/- 0.53 99.972% * 96.1906% (0.69 0.75 2.18) = 100.000% kept HB2 HIS 122 - HB2 LEU 115 12.80 +/- 0.31 0.014% * 1.5352% (0.41 0.02 0.02) = 0.000% HB THR 46 - HB2 LEU 115 13.29 +/- 0.70 0.013% * 0.7390% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HB2 LEU 115 24.67 +/- 0.96 0.000% * 1.5352% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 3249 (7.33, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.979, support = 1.31, residual support = 4.31: QE PHE 95 - HB2 LEU 115 3.62 +/- 0.45 92.496% * 94.4480% (0.98 1.31 4.32) = 99.891% kept QD PHE 55 - HB2 LEU 115 5.86 +/- 0.51 7.466% * 1.2718% (0.87 0.02 0.02) = 0.109% HN LEU 67 - HB2 LEU 115 15.09 +/- 0.52 0.021% * 0.9485% (0.65 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 115 16.94 +/- 0.63 0.010% * 0.4525% (0.31 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 115 20.21 +/- 0.66 0.004% * 1.1740% (0.80 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 115 23.80 +/- 0.72 0.001% * 1.4150% (0.97 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 115 22.11 +/- 1.18 0.002% * 0.2902% (0.20 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 5 structures by 0.15 A, kept. Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.783, support = 7.43, residual support = 98.7: HN GLN 116 - HB2 LEU 115 3.25 +/- 0.40 80.676% * 80.5180% (0.80 7.56 102.04) = 96.104% kept HN GLU- 114 - HB2 LEU 115 4.46 +/- 0.21 13.889% * 18.8606% (0.34 4.16 15.56) = 3.876% kept HN THR 118 - HB2 LEU 115 5.30 +/- 0.09 4.826% * 0.2608% (0.98 0.02 0.13) = 0.019% HN PHE 60 - HB2 LEU 115 7.65 +/- 0.35 0.608% * 0.2608% (0.98 0.02 0.02) = 0.002% HN GLU- 15 - HB2 LEU 115 25.67 +/- 0.85 0.000% * 0.0999% (0.38 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 1 structures by 0.05 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 7.42, residual support = 229.3: O HN LEU 115 - HB2 LEU 115 2.16 +/- 0.12 99.218% * 99.6481% (0.90 7.42 229.27) = 99.999% kept HN ASP- 113 - HB2 LEU 115 4.92 +/- 0.34 0.779% * 0.0833% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB2 LEU 115 12.16 +/- 0.57 0.003% * 0.2686% (0.90 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3252 (8.17, 4.12, 59.41 ppm): 15 chemical-shift based assignments, quality = 0.6, support = 5.63, residual support = 70.1: O HN GLN 116 - HA LEU 115 3.63 +/- 0.01 10.987% * 56.3796% (0.82 7.59 102.04) = 56.520% kept O HN GLU- 114 - HA GLU- 114 2.81 +/- 0.03 51.105% * 6.5209% (0.19 3.76 39.15) = 30.407% kept HN THR 118 - HA LEU 115 3.10 +/- 0.13 28.904% * 3.0932% (0.67 0.51 0.13) = 8.157% kept HN GLU- 114 - HA LEU 115 5.10 +/- 0.10 1.449% * 27.2114% (0.70 4.30 15.56) = 3.599% kept HN GLN 116 - HA GLU- 114 4.73 +/- 0.12 2.278% * 6.2572% (0.22 3.08 0.16) = 1.300% HN THR 118 - HA GLU- 114 4.19 +/- 0.23 5.095% * 0.0332% (0.18 0.02 0.29) = 0.015% HN PHE 60 - HA LEU 115 8.06 +/- 0.27 0.094% * 0.0858% (0.47 0.02 0.02) = 0.001% HN PHE 60 - HA ARG+ 54 8.42 +/- 0.35 0.073% * 0.0481% (0.27 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 13.78 +/- 0.32 0.004% * 0.0833% (0.46 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 15.24 +/- 0.31 0.002% * 0.0710% (0.39 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.69 +/- 0.29 0.006% * 0.0235% (0.13 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 16.44 +/- 0.33 0.001% * 0.0681% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 17.38 +/- 0.45 0.001% * 0.0680% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 22.46 +/- 0.54 0.000% * 0.0381% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 21.11 +/- 0.40 0.000% * 0.0186% (0.10 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3253 (8.40, 4.12, 59.41 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 7.37, residual support = 220.0: O HN LEU 115 - HA LEU 115 2.82 +/- 0.02 78.334% * 83.7896% (0.75 7.47 229.27) = 95.670% kept O HN LEU 115 - HA GLU- 114 3.57 +/- 0.03 19.106% * 15.5456% (0.20 5.07 15.56) = 4.329% kept HN ASP- 113 - HA GLU- 114 5.20 +/- 0.07 2.001% * 0.0190% (0.06 0.02 20.75) = 0.001% HN ASP- 113 - HA LEU 115 6.56 +/- 0.13 0.499% * 0.0695% (0.23 0.02 0.02) = 0.001% HN PHE 97 - HA LEU 115 10.18 +/- 0.27 0.036% * 0.2243% (0.75 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 13.66 +/- 0.29 0.006% * 0.1258% (0.42 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 12.32 +/- 0.30 0.011% * 0.0614% (0.20 0.02 0.02) = 0.000% HN ASP- 113 - HA ARG+ 54 14.05 +/- 0.33 0.005% * 0.0390% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 19.68 +/- 0.57 0.001% * 0.1258% (0.42 0.02 0.02) = 0.000% Distance limit 3.35 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 = 7.65, residual support = 229.3: HN LEU 115 - HG LEU 115 3.44 +/- 0.68 92.567% * 99.4556% (0.78 7.65 229.27) = 99.993% kept HN ASP- 113 - HG LEU 115 5.55 +/- 1.30 5.691% * 0.0806% (0.24 0.02 0.02) = 0.005% HN PHE 97 - HG LEU 40 7.85 +/- 0.59 1.620% * 0.0883% (0.26 0.02 1.99) = 0.002% HN PHE 97 - HG LEU 115 13.02 +/- 1.08 0.107% * 0.2599% (0.78 0.02 0.02) = 0.000% HN LEU 115 - HG LEU 40 16.85 +/- 0.51 0.012% * 0.0883% (0.26 0.02 0.02) = 0.000% HN ASP- 113 - HG LEU 40 20.59 +/- 0.45 0.004% * 0.0274% (0.08 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 6 structures by 0.19 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 10.24 +/- 0.47 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.85 A violated in 20 structures by 6.38 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.562, support = 1.31, residual support = 4.29: QE PHE 95 - QD1 LEU 115 2.60 +/- 0.50 78.343% * 92.7086% (0.57 1.32 4.32) = 99.303% kept QD PHE 55 - QD1 LEU 115 3.52 +/- 0.47 21.644% * 2.3555% (0.95 0.02 0.02) = 0.697% HN LEU 67 - QD1 LEU 115 11.72 +/- 0.50 0.011% * 0.4928% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - QD1 LEU 115 16.81 +/- 0.55 0.001% * 2.4408% (0.98 0.02 0.02) = 0.000% HN THR 23 - QD1 LEU 115 19.45 +/- 0.54 0.000% * 1.3101% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 115 18.92 +/- 0.49 0.001% * 0.6923% (0.28 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 1 structures by 0.04 A, kept. Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.41, residual support = 22.2: QD PHE 59 - QD1 LEU 115 2.67 +/- 0.37 99.966% * 98.3243% (0.95 3.41 22.18) = 100.000% kept HH2 TRP 49 - QD1 LEU 115 10.90 +/- 0.49 0.031% * 0.5096% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 17.71 +/- 1.04 0.002% * 0.5888% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 18.45 +/- 0.62 0.001% * 0.5772% (0.95 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 0.02, residual support = 4.31: QD PHE 95 - QD2 LEU 115 4.89 +/- 0.48 99.576% * 75.7271% (0.84 0.02 4.32) = 99.864% kept HN ALA 47 - QD2 LEU 115 12.37 +/- 0.47 0.424% * 24.2729% (0.27 0.02 0.02) = 0.136% Distance limit 3.46 A violated in 19 structures by 1.42 A, eliminated. Peak unassigned. Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.893, support = 2.81, residual support = 22.2: QE PHE 59 - QD2 LEU 115 3.15 +/- 0.46 79.304% * 83.3695% (0.89 2.92 22.18) = 95.409% kept HN PHE 59 - QD2 LEU 115 4.06 +/- 0.40 20.068% * 15.8427% (0.93 0.53 22.18) = 4.588% kept HN HIS 122 - QD2 LEU 115 7.27 +/- 0.21 0.513% * 0.2777% (0.43 0.02 0.02) = 0.002% HN LYS+ 66 - QD2 LEU 115 9.44 +/- 0.47 0.110% * 0.2777% (0.43 0.02 0.02) = 0.000% HH2 TRP 87 - QD2 LEU 115 16.14 +/- 0.50 0.004% * 0.2324% (0.36 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 4 structures by 0.15 A, kept. Peak 3260 (1.01, 4.01, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 14.7: T QD1 ILE 119 - HA GLN 116 3.17 +/- 0.20 99.841% * 97.9068% (0.61 4.00 14.67) = 100.000% kept QD1 LEU 67 - HA GLN 116 11.30 +/- 1.78 0.071% * 0.2753% (0.34 0.02 0.02) = 0.000% QG2 VAL 108 - HA GLN 116 11.90 +/- 0.45 0.039% * 0.1597% (0.20 0.02 0.02) = 0.000% QD2 LEU 40 - HA GLN 116 13.45 +/- 0.38 0.018% * 0.3029% (0.38 0.02 0.02) = 0.000% QG2 ILE 103 - HA GLN 116 13.33 +/- 0.25 0.019% * 0.2013% (0.25 0.02 0.02) = 0.000% HB2 LEU 104 - HA GLN 116 15.19 +/- 0.29 0.009% * 0.2491% (0.31 0.02 0.02) = 0.000% HB VAL 75 - HA GLN 116 19.28 +/- 0.82 0.002% * 0.7635% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA GLN 116 19.90 +/- 0.78 0.002% * 0.1413% (0.18 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 102.0: QD2 LEU 115 - HA GLN 116 2.03 +/- 0.21 99.901% * 98.5635% (0.92 6.31 102.04) = 100.000% kept QD1 LEU 63 - HA GLN 116 7.70 +/- 0.62 0.038% * 0.3319% (0.98 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLN 116 7.64 +/- 0.99 0.060% * 0.1518% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLN 116 14.20 +/- 0.34 0.001% * 0.2326% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLN 116 18.66 +/- 0.49 0.000% * 0.3319% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 22.12 +/- 0.52 0.000% * 0.3037% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLN 116 22.28 +/- 0.54 0.000% * 0.0844% (0.25 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3262 (7.93, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.79, residual support = 14.7: HN ILE 119 - HA GLN 116 3.42 +/- 0.09 99.996% * 97.4447% (0.57 2.79 14.67) = 100.000% kept HN CYS 21 - HA GLN 116 22.82 +/- 0.41 0.001% * 1.1912% (0.97 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 116 20.57 +/- 0.38 0.002% * 0.4210% (0.34 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 27.29 +/- 0.54 0.000% * 0.6988% (0.57 0.02 0.02) = 0.000% HN SER 37 - HA GLN 116 27.17 +/- 0.51 0.000% * 0.2443% (0.20 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.957, support = 6.84, residual support = 112.2: O HN GLN 116 - HA GLN 116 2.70 +/- 0.01 93.289% * 73.3346% (0.98 7.00 114.97) = 97.630% kept HN THR 118 - HA GLN 116 4.24 +/- 0.12 6.320% * 26.2701% (0.80 3.07 0.02) = 2.369% HN GLU- 114 - HA GLN 116 6.93 +/- 0.10 0.330% * 0.1785% (0.84 0.02 0.16) = 0.001% HN PHE 60 - HA GLN 116 9.24 +/- 0.30 0.060% * 0.1210% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA GLN 116 19.51 +/- 0.52 0.001% * 0.0958% (0.45 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3264 (4.38, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 1.5: HA ASP- 113 - HB2 GLN 116 2.95 +/- 0.36 99.820% * 76.9360% (0.49 0.75 1.50) = 99.991% kept HA ILE 56 - HB2 GLN 116 9.34 +/- 0.36 0.140% * 4.0677% (0.97 0.02 0.02) = 0.007% HA LEU 123 - HB2 GLN 116 13.27 +/- 0.33 0.015% * 4.2056% (1.00 0.02 0.02) = 0.001% T HA PRO 58 - HB2 GLN 116 12.73 +/- 0.62 0.023% * 1.7328% (0.41 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 GLN 116 21.86 +/- 0.35 0.001% * 3.5206% (0.84 0.02 0.02) = 0.000% HA LEU 40 - HB2 GLN 116 20.98 +/- 0.41 0.001% * 2.3863% (0.57 0.02 0.02) = 0.000% HA ASN 35 - HB2 GLN 116 27.85 +/- 0.52 0.000% * 3.9872% (0.95 0.02 0.02) = 0.000% HA GLU- 15 - HB2 GLN 116 27.10 +/- 0.77 0.000% * 1.5819% (0.38 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 116 33.60 +/- 1.36 0.000% * 1.5819% (0.38 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3265 (0.57, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 7.03, residual support = 102.0: QD2 LEU 115 - HB2 GLN 116 3.75 +/- 0.21 99.197% * 97.5367% (0.45 7.03 102.04) = 99.996% kept QD2 LEU 63 - HB2 GLN 116 9.81 +/- 0.93 0.374% * 0.5715% (0.92 0.02 0.02) = 0.002% QD1 LEU 63 - HB2 GLN 116 9.65 +/- 0.57 0.381% * 0.4957% (0.80 0.02 0.02) = 0.002% QD1 LEU 104 - HB2 GLN 116 15.54 +/- 0.28 0.021% * 0.1378% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 GLN 116 20.32 +/- 0.49 0.004% * 0.4957% (0.80 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 GLN 116 18.18 +/- 0.46 0.008% * 0.2324% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 GLN 116 17.57 +/- 0.92 0.010% * 0.1378% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 GLN 116 23.20 +/- 0.49 0.002% * 0.2545% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 GLN 116 22.45 +/- 1.43 0.002% * 0.1378% (0.22 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 3266 (0.59, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.66, residual support = 102.0: QD2 LEU 115 - HG2 GLN 116 2.55 +/- 0.57 99.697% * 98.7353% (1.00 6.66 102.04) = 100.000% kept QD1 LEU 63 - HG2 GLN 116 8.91 +/- 0.66 0.113% * 0.2478% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HG2 GLN 116 9.09 +/- 1.05 0.181% * 0.0740% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - HG2 GLN 116 15.92 +/- 0.45 0.007% * 0.2661% (0.90 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 19.74 +/- 0.56 0.001% * 0.2478% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 22.74 +/- 0.65 0.000% * 0.2960% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 23.09 +/- 0.70 0.000% * 0.1330% (0.45 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 1 structures by 0.04 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.44, residual support = 115.0: O HE21 GLN 116 - HG2 GLN 116 2.37 +/- 0.32 99.620% * 98.5197% (0.65 4.44 114.97) = 99.999% kept HN ALA 120 - HG2 GLN 116 6.55 +/- 0.56 0.360% * 0.1906% (0.28 0.02 0.02) = 0.001% HN ALA 57 - HG2 GLN 116 10.28 +/- 0.92 0.020% * 0.4978% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HG2 GLN 116 23.69 +/- 2.48 0.000% * 0.6719% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HG2 GLN 116 30.31 +/- 1.04 0.000% * 0.1200% (0.18 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 3268 (8.18, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 7.05, residual support = 115.0: HN GLN 116 - HG2 GLN 116 2.91 +/- 0.38 96.598% * 99.0609% (0.80 7.05 114.97) = 99.989% kept HN THR 118 - HG2 GLN 116 5.96 +/- 0.34 2.675% * 0.3439% (0.98 0.02 0.02) = 0.010% HN GLU- 114 - HG2 GLN 116 6.80 +/- 0.50 0.649% * 0.1197% (0.34 0.02 0.16) = 0.001% HN PHE 60 - HG2 GLN 116 9.68 +/- 0.71 0.078% * 0.3439% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HG2 GLN 116 27.10 +/- 0.83 0.000% * 0.1317% (0.38 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.01 A, kept. Peak 3269 (7.34, 2.37, 29.51 ppm): 8 chemical-shift based assignments, quality = 0.602, support = 0.0197, residual support = 0.0197: QE PHE 95 - HB2 GLN 116 8.38 +/- 0.43 43.726% * 15.3326% (0.76 0.02 0.02) = 62.879% kept QD PHE 55 - HB2 GLN 116 8.04 +/- 0.33 55.311% * 6.8436% (0.34 0.02 0.02) = 35.501% kept HN LEU 67 - HB2 GLN 116 16.79 +/- 0.54 0.671% * 20.0629% (1.00 0.02 0.02) = 1.263% HD1 TRP 49 - HB2 GLN 116 21.76 +/- 0.64 0.141% * 16.7579% (0.84 0.02 0.02) = 0.222% HD2 HIS 22 - HB2 GLN 116 27.06 +/- 1.17 0.039% * 13.7814% (0.69 0.02 0.02) = 0.051% HN THR 23 - HB2 GLN 116 28.80 +/- 0.43 0.026% * 16.0651% (0.80 0.02 0.02) = 0.039% HE3 TRP 27 - HB2 GLN 116 24.74 +/- 0.35 0.065% * 5.5782% (0.28 0.02 0.02) = 0.034% HD21 ASN 35 - HB2 GLN 116 30.27 +/- 0.99 0.020% * 5.5782% (0.28 0.02 0.02) = 0.010% Distance limit 3.81 A violated in 20 structures by 3.47 A, eliminated. Peak unassigned. Peak 3270 (8.17, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 7.63, residual support = 115.0: O HN GLN 116 - HB2 GLN 116 2.21 +/- 0.08 98.560% * 99.2963% (0.98 7.63 114.97) = 99.997% kept HN THR 118 - HB2 GLN 116 4.97 +/- 0.12 0.789% * 0.2126% (0.80 0.02 0.02) = 0.002% HN GLU- 114 - HB2 GLN 116 5.17 +/- 0.22 0.646% * 0.2218% (0.84 0.02 0.16) = 0.001% HN PHE 60 - HB2 GLN 116 11.33 +/- 0.40 0.006% * 0.1503% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 21.99 +/- 0.49 0.000% * 0.1190% (0.45 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3271 (8.67, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.89, residual support = 28.8: HN SER 117 - HB2 GLN 116 2.88 +/- 0.17 100.000% * 99.5606% (0.98 4.89 28.81) = 100.000% kept HN GLY 16 - HB2 GLN 116 25.17 +/- 0.69 0.000% * 0.3469% (0.84 0.02 0.02) = 0.000% HN SER 82 - HB2 GLN 116 28.86 +/- 0.42 0.000% * 0.0925% (0.22 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3272 (8.67, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.89, residual support = 28.8: O HN SER 117 - HA GLN 116 3.61 +/- 0.01 99.998% * 99.5606% (0.98 4.89 28.81) = 100.000% kept HN GLY 16 - HA GLN 116 22.37 +/- 0.66 0.002% * 0.3469% (0.84 0.02 0.02) = 0.000% HN SER 82 - HA GLN 116 28.14 +/- 0.46 0.000% * 0.0925% (0.22 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 3273 (1.48, 4.24, 61.69 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 1.62, residual support = 5.1: T QB ALA 120 - HA SER 117 3.00 +/- 0.11 96.005% * 94.4948% (0.92 1.62 5.10) = 99.985% kept HD2 LYS+ 121 - HA SER 117 6.17 +/- 1.66 3.252% * 0.2210% (0.18 0.02 0.02) = 0.008% HG LEU 115 - HA SER 117 7.39 +/- 0.39 0.465% * 1.1649% (0.92 0.02 2.29) = 0.006% HB3 LEU 115 - HA SER 117 8.07 +/- 0.21 0.261% * 0.4736% (0.38 0.02 2.29) = 0.001% HG LEU 67 - HA SER 117 15.35 +/- 2.20 0.007% * 0.6143% (0.49 0.02 0.02) = 0.000% HB3 LEU 40 - HA SER 117 17.06 +/- 0.51 0.003% * 1.2620% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HA SER 117 15.88 +/- 0.56 0.005% * 0.4736% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA SER 117 18.05 +/- 0.65 0.002% * 0.2810% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 22.56 +/- 0.59 0.001% * 0.6639% (0.53 0.02 0.02) = 0.000% T QG2 THR 26 - HA SER 117 24.29 +/- 0.38 0.000% * 0.3509% (0.28 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3274 (7.40, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.415, support = 1.41, residual support = 13.9: HN ALA 120 - HA SER 117 3.61 +/- 0.08 89.087% * 16.7637% (0.28 1.01 5.10) = 62.858% kept HE21 GLN 116 - HA SER 117 6.06 +/- 1.40 10.895% * 80.9915% (0.65 2.10 28.81) = 37.141% kept HN ALA 57 - HA SER 117 15.23 +/- 0.22 0.016% * 0.8664% (0.73 0.02 0.02) = 0.001% HE21 GLN 90 - HA SER 117 24.80 +/- 2.60 0.001% * 1.1695% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HA SER 117 28.06 +/- 0.91 0.000% * 0.2089% (0.18 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3275 (8.68, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.56, residual support = 16.4: O HN SER 117 - HA SER 117 2.81 +/- 0.02 100.000% * 99.4686% (0.57 3.56 16.44) = 100.000% kept HN GLY 16 - HA SER 117 24.41 +/- 0.80 0.000% * 0.3363% (0.34 0.02 0.02) = 0.000% HN ALA 20 - HA SER 117 26.46 +/- 0.43 0.000% * 0.1951% (0.20 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3278 (7.30, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 0.165, support = 0.0189, residual support = 0.0189: HN LYS+ 81 - QB SER 85 6.22 +/- 0.22 73.949% * 3.4992% (0.12 0.02 0.02) = 62.105% kept QE PHE 95 - QB SER 117 8.65 +/- 0.42 10.765% * 4.5788% (0.15 0.02 0.02) = 11.830% kept QD PHE 55 - QB SER 117 10.49 +/- 0.26 3.246% * 14.4446% (0.49 0.02 0.02) = 11.252% kept HN LYS+ 81 - QB SER 48 9.51 +/- 0.75 6.608% * 5.8981% (0.20 0.02 0.02) = 9.354% kept QD PHE 60 - QB SER 117 13.25 +/- 0.24 0.802% * 12.2000% (0.41 0.02 0.02) = 2.347% QD PHE 60 - QB SER 48 12.28 +/- 0.49 1.306% * 3.1728% (0.11 0.02 0.02) = 0.995% HE3 TRP 27 - QB SER 85 13.01 +/- 0.44 0.897% * 2.5923% (0.09 0.02 0.02) = 0.558% QD PHE 55 - QB SER 48 13.96 +/- 0.68 0.597% * 3.7566% (0.13 0.02 0.02) = 0.538% HE3 TRP 27 - QB SER 48 16.07 +/- 0.48 0.260% * 4.3694% (0.15 0.02 0.02) = 0.273% QE PHE 95 - QB SER 48 13.02 +/- 0.46 0.891% * 1.1908% (0.04 0.02 0.02) = 0.255% HE3 TRP 27 - QB SER 117 21.18 +/- 0.34 0.048% * 16.8009% (0.57 0.02 0.02) = 0.194% HN LYS+ 81 - QB SER 117 24.66 +/- 0.44 0.019% * 22.6789% (0.76 0.02 0.02) = 0.106% QD PHE 60 - QB SER 85 16.39 +/- 0.36 0.223% * 1.8824% (0.06 0.02 0.02) = 0.101% QE PHE 95 - QB SER 85 15.49 +/- 0.45 0.314% * 0.7065% (0.02 0.02 0.02) = 0.053% QD PHE 55 - QB SER 85 19.71 +/- 0.81 0.076% * 2.2287% (0.08 0.02 0.02) = 0.041% Distance limit 3.89 A violated in 20 structures by 2.07 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 68.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.83, residual support = 36.9: O T QG2 THR 118 - HB THR 118 2.15 +/- 0.02 100.000% *100.0000% (0.98 3.83 36.87) = 100.000% kept Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 3281 (1.10, 3.88, 68.07 ppm): 6 chemical-shift based assignments, quality = 0.958, support = 0.867, residual support = 3.26: QG1 VAL 107 - HB THR 118 2.16 +/- 0.18 98.001% * 39.5932% (0.98 0.75 2.18) = 97.130% kept HG13 ILE 119 - HB THR 118 4.68 +/- 0.97 1.974% * 58.0555% (0.22 4.84 39.67) = 2.869% kept HD3 LYS+ 112 - HB THR 118 9.01 +/- 1.11 0.024% * 0.8997% (0.84 0.02 0.02) = 0.001% QG1 VAL 24 - HB THR 118 20.80 +/- 1.11 0.000% * 0.9943% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB THR 118 20.28 +/- 0.65 0.000% * 0.2686% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB THR 118 20.30 +/- 0.39 0.000% * 0.1886% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3282 (7.24, 3.88, 68.07 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.9, residual support = 6.17: QE PHE 59 - HB THR 118 2.76 +/- 0.65 98.990% * 94.2031% (0.45 1.90 6.17) = 99.978% kept HN HIS 122 - HB THR 118 6.75 +/- 0.17 0.859% * 2.0379% (0.92 0.02 2.42) = 0.019% HN PHE 59 - HB THR 118 9.02 +/- 0.36 0.145% * 1.8440% (0.84 0.02 6.17) = 0.003% HH2 TRP 87 - HB THR 118 15.73 +/- 0.43 0.006% * 1.9150% (0.87 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3283 (8.18, 3.88, 68.07 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.8, residual support = 36.9: O HN THR 118 - HB THR 118 2.09 +/- 0.08 99.139% * 98.6775% (0.98 3.80 36.87) = 99.997% kept HN GLN 116 - HB THR 118 4.79 +/- 0.11 0.705% * 0.4241% (0.80 0.02 0.02) = 0.003% HN GLU- 114 - HB THR 118 6.29 +/- 0.18 0.139% * 0.1806% (0.34 0.02 0.29) = 0.000% HN PHE 60 - HB THR 118 8.99 +/- 0.24 0.017% * 0.5191% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HB THR 118 24.53 +/- 0.85 0.000% * 0.1988% (0.38 0.02 0.02) = 0.000% Distance limit 3.48 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 = 3.76, residual support = 36.9: O T QG2 THR 118 - HA THR 118 2.67 +/- 0.09 100.000% *100.0000% (0.14 3.76 36.87) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 3286 (1.10, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.856, support = 0.0195, residual support = 2.12: QG1 VAL 107 - HA THR 118 3.98 +/- 0.07 89.884% * 28.9511% (0.88 0.02 2.18) = 97.378% kept T HG13 ILE 119 - HA THR 118 5.94 +/- 0.70 9.911% * 6.5757% (0.20 0.02 39.67) = 2.439% HD3 LYS+ 112 - HA THR 118 11.34 +/- 1.10 0.193% * 24.6705% (0.75 0.02 0.02) = 0.178% QG1 VAL 24 - HA THR 118 21.88 +/- 1.06 0.003% * 27.2651% (0.83 0.02 0.02) = 0.003% HB3 LEU 31 - HA THR 118 20.18 +/- 0.69 0.005% * 7.3649% (0.22 0.02 0.02) = 0.001% QG2 VAL 24 - HA THR 118 21.14 +/- 0.45 0.004% * 5.1727% (0.16 0.02 0.02) = 0.001% Distance limit 3.50 A violated in 20 structures by 0.48 A, eliminated. Peak unassigned. Peak 3287 (1.50, 3.69, 67.42 ppm): 10 chemical-shift based assignments, quality = 0.789, support = 2.21, residual support = 8.91: HD2 LYS+ 121 - HA THR 118 3.25 +/- 1.53 62.789% * 74.7041% (0.89 2.15 8.91) = 85.014% kept T HB3 LYS+ 121 - HA THR 118 3.04 +/- 0.63 37.170% * 22.2452% (0.22 2.55 8.91) = 14.986% kept QD LYS+ 66 - HA THR 118 11.98 +/- 0.87 0.007% * 0.5088% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA THR 118 9.79 +/- 0.29 0.022% * 0.1227% (0.16 0.02 0.02) = 0.000% HG LEU 104 - HA THR 118 11.33 +/- 0.25 0.007% * 0.1747% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 16.30 +/- 0.40 0.001% * 0.7007% (0.90 0.02 0.02) = 0.000% HB3 LEU 40 - HA THR 118 12.91 +/- 0.48 0.004% * 0.1560% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 19.18 +/- 0.57 0.000% * 0.5852% (0.75 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 20.78 +/- 0.40 0.000% * 0.6945% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA THR 118 18.50 +/- 0.63 0.000% * 0.1081% (0.14 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3288 (2.05, 3.69, 67.42 ppm): 12 chemical-shift based assignments, quality = 0.665, support = 0.0194, residual support = 38.5: T HB ILE 119 - HA THR 118 5.70 +/- 0.09 96.825% * 11.7350% (0.69 0.02 39.67) = 97.084% kept HB VAL 108 - HA THR 118 11.24 +/- 0.33 1.685% * 14.5256% (0.85 0.02 0.02) = 2.091% HB2 PRO 93 - HA THR 118 14.79 +/- 0.31 0.321% * 14.5256% (0.85 0.02 0.02) = 0.399% HG2 PRO 58 - HA THR 118 12.98 +/- 0.62 0.725% * 2.6892% (0.16 0.02 0.02) = 0.167% HB2 ARG+ 54 - HA THR 118 19.07 +/- 0.29 0.070% * 15.0514% (0.88 0.02 0.02) = 0.090% HB3 GLU- 100 - HA THR 118 18.90 +/- 0.49 0.074% * 10.5478% (0.62 0.02 0.02) = 0.067% HB2 GLN 30 - HA THR 118 21.20 +/- 0.65 0.037% * 11.7350% (0.69 0.02 0.02) = 0.037% HB3 PRO 68 - HA THR 118 17.69 +/- 1.30 0.125% * 2.3693% (0.14 0.02 0.02) = 0.025% HG3 PRO 52 - HA THR 118 17.90 +/- 0.43 0.102% * 2.6892% (0.16 0.02 0.02) = 0.024% HG3 GLN 30 - HA THR 118 22.97 +/- 0.82 0.023% * 6.8843% (0.40 0.02 0.02) = 0.014% HB2 GLU- 14 - HA THR 118 27.52 +/- 1.85 0.009% * 3.4187% (0.20 0.02 0.02) = 0.003% HG2 MET 11 - HA THR 118 34.11 +/- 3.27 0.003% * 3.8289% (0.22 0.02 0.02) = 0.001% Distance limit 3.87 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 = 0.391, support = 0.0195, residual support = 38.6: T HG12 ILE 119 - HA THR 118 5.85 +/- 0.14 98.666% * 7.5582% (0.40 0.02 39.67) = 97.332% kept HB2 ASP- 44 - HA THR 118 13.15 +/- 0.67 0.807% * 15.9474% (0.85 0.02 0.02) = 1.680% HB3 PHE 72 - HA THR 118 15.38 +/- 0.66 0.310% * 14.6235% (0.78 0.02 0.02) = 0.591% QG GLN 90 - HA THR 118 18.17 +/- 1.21 0.122% * 13.4992% (0.72 0.02 0.02) = 0.214% QG GLU- 15 - HA THR 118 20.67 +/- 1.24 0.055% * 16.7092% (0.89 0.02 0.02) = 0.120% QG GLU- 14 - HA THR 118 24.25 +/- 1.51 0.023% * 15.5623% (0.83 0.02 0.02) = 0.047% QB MET 11 - HA THR 118 30.39 +/- 2.43 0.006% * 13.4992% (0.72 0.02 0.02) = 0.011% HB2 GLU- 29 - HA THR 118 26.61 +/- 0.46 0.011% * 2.6012% (0.14 0.02 0.02) = 0.004% Distance limit 3.88 A violated in 20 structures by 1.97 A, eliminated. Peak unassigned. Peak 3290 (3.89, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.12, residual support = 36.9: O T HB THR 118 - HA THR 118 3.02 +/- 0.03 99.942% * 98.7925% (0.72 3.12 36.87) = 100.000% kept HA PHE 60 - HA THR 118 10.71 +/- 0.30 0.051% * 0.1387% (0.16 0.02 0.02) = 0.000% HA ILE 89 - HA THR 118 16.56 +/- 0.50 0.004% * 0.3256% (0.37 0.02 0.02) = 0.000% HB THR 39 - HA THR 118 18.31 +/- 0.48 0.002% * 0.2202% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HA THR 118 21.41 +/- 0.46 0.001% * 0.3256% (0.37 0.02 0.02) = 0.000% QB SER 13 - HA THR 118 26.49 +/- 1.91 0.000% * 0.1975% (0.22 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.06 A, kept. Peak 3291 (7.19, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.846, support = 0.0199, residual support = 6.15: QD PHE 59 - HA THR 118 6.75 +/- 0.19 99.678% * 25.6201% (0.85 0.02 6.17) = 99.689% kept HE21 GLN 30 - HA THR 118 20.80 +/- 0.69 0.120% * 26.1376% (0.87 0.02 0.02) = 0.122% HH2 TRP 49 - HA THR 118 20.99 +/- 0.58 0.113% * 22.6222% (0.75 0.02 0.02) = 0.100% HD1 TRP 27 - HA THR 118 21.81 +/- 0.50 0.089% * 25.6201% (0.85 0.02 0.02) = 0.089% Distance limit 3.50 A violated in 20 structures by 3.24 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 6.78 +/- 0.20 99.814% * 43.4534% (0.47 0.02 0.02) = 99.858% kept HZ2 TRP 49 - HA THR 118 20.60 +/- 0.63 0.132% * 40.2018% (0.44 0.02 0.02) = 0.122% HE21 GLN 17 - HA THR 118 23.84 +/- 0.61 0.054% * 16.3448% (0.18 0.02 0.02) = 0.020% Distance limit 3.90 A violated in 20 structures by 2.88 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 67.42 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 5.92, residual support = 39.7: O HN ILE 119 - HA THR 118 3.57 +/- 0.02 99.988% * 98.7788% (0.51 5.92 39.67) = 100.000% kept HN ILE 89 - HA THR 118 17.80 +/- 0.41 0.007% * 0.2012% (0.31 0.02 0.02) = 0.000% HN CYS 21 - HA THR 118 21.37 +/- 0.34 0.002% * 0.5693% (0.87 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 23.18 +/- 0.45 0.001% * 0.3340% (0.51 0.02 0.02) = 0.000% HN SER 37 - HA THR 118 22.50 +/- 0.43 0.002% * 0.1167% (0.18 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.02 A, kept. Peak 3294 (8.20, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 3.71, residual support = 36.9: O HN THR 118 - HA THR 118 2.85 +/- 0.02 99.432% * 98.1510% (0.51 3.71 36.87) = 99.998% kept HN GLN 116 - HA THR 118 6.81 +/- 0.06 0.542% * 0.2887% (0.28 0.02 0.02) = 0.002% HN PHE 60 - HA THR 118 11.31 +/- 0.19 0.026% * 0.7490% (0.72 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 25.08 +/- 0.91 0.000% * 0.8113% (0.78 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.395, support = 3.36, residual support = 37.2: O T HA THR 118 - HB THR 118 3.02 +/- 0.03 93.620% * 30.4541% (0.38 3.12 36.87) = 86.912% kept HA ILE 119 - HB THR 118 4.75 +/- 0.13 6.273% * 68.4356% (0.53 4.99 39.67) = 13.087% kept HD3 PRO 58 - HB THR 118 10.47 +/- 0.42 0.056% * 0.2535% (0.49 0.02 0.02) = 0.000% HA2 GLY 109 - HB THR 118 10.77 +/- 0.13 0.045% * 0.0804% (0.15 0.02 0.02) = 0.000% HA VAL 75 - HB THR 118 18.31 +/- 0.38 0.002% * 0.3980% (0.76 0.02 0.02) = 0.000% HA ALA 84 - HB THR 118 17.57 +/- 0.42 0.002% * 0.1448% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB THR 118 21.46 +/- 0.26 0.001% * 0.2335% (0.45 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.14 A, kept. Peak 3296 (1.11, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.538, support = 2.99, residual support = 12.8: QG1 VAL 107 - QG2 THR 118 2.51 +/- 0.17 89.380% * 22.7753% (0.51 2.00 2.18) = 71.694% kept HG13 ILE 119 - QG2 THR 118 3.84 +/- 0.60 10.562% * 76.0940% (0.62 5.51 39.67) = 28.305% kept HD3 LYS+ 112 - QG2 THR 118 9.03 +/- 0.96 0.052% * 0.3882% (0.87 0.02 0.02) = 0.001% HB3 LEU 31 - QG2 THR 118 15.02 +/- 0.57 0.002% * 0.2921% (0.65 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 16.26 +/- 0.90 0.001% * 0.3608% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QG2 THR 118 13.99 +/- 0.42 0.003% * 0.0896% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.271, support = 1.5, residual support = 4.77: T HB3 ASP- 105 - QG2 THR 118 3.40 +/- 0.16 95.057% * 29.1354% (0.25 1.50 5.00) = 91.666% kept QB LYS+ 106 - QG2 THR 118 5.80 +/- 0.25 4.061% * 61.8069% (0.51 1.56 2.27) = 8.307% kept HB ILE 56 - QG2 THR 118 8.68 +/- 0.31 0.357% * 1.3217% (0.85 0.02 0.02) = 0.016% HB3 PRO 58 - QG2 THR 118 9.51 +/- 0.11 0.205% * 0.9597% (0.62 0.02 0.02) = 0.007% HB ILE 103 - QG2 THR 118 9.73 +/- 0.23 0.178% * 0.3111% (0.20 0.02 0.02) = 0.002% HB2 MET 92 - QG2 THR 118 12.29 +/- 0.47 0.045% * 1.2120% (0.78 0.02 0.02) = 0.002% HB3 GLN 30 - QG2 THR 118 15.56 +/- 0.27 0.011% * 1.3484% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 THR 118 16.28 +/- 0.54 0.008% * 1.3941% (0.89 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 THR 118 12.93 +/- 1.25 0.040% * 0.2765% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 THR 118 15.56 +/- 0.65 0.011% * 0.6264% (0.40 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 THR 118 15.88 +/- 0.37 0.009% * 0.5244% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 THR 118 15.05 +/- 0.30 0.013% * 0.3484% (0.22 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 THR 118 17.20 +/- 0.29 0.006% * 0.7351% (0.47 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3298 (2.25, 0.24, 20.84 ppm): 11 chemical-shift based assignments, quality = 0.685, support = 3.91, residual support = 25.7: HG12 ILE 119 - QG2 THR 118 4.19 +/- 0.55 20.223% * 84.0465% (0.80 5.53 39.67) = 59.823% kept T HB2 ASP- 105 - QG2 THR 118 3.16 +/- 0.22 79.364% * 14.3820% (0.51 1.50 5.00) = 40.175% kept HB2 ASP- 44 - QG2 THR 118 8.23 +/- 0.57 0.291% * 0.1271% (0.34 0.02 0.02) = 0.001% HB3 PHE 72 - QG2 THR 118 10.42 +/- 0.61 0.067% * 0.1649% (0.44 0.02 0.02) = 0.000% HG3 MET 92 - QG2 THR 118 13.58 +/- 0.45 0.014% * 0.3127% (0.83 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 13.37 +/- 0.79 0.016% * 0.1918% (0.51 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 THR 118 14.06 +/- 0.31 0.011% * 0.0942% (0.25 0.02 0.02) = 0.000% QG GLU- 15 - QG2 THR 118 15.46 +/- 1.01 0.007% * 0.0942% (0.25 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 THR 118 16.37 +/- 0.52 0.004% * 0.1155% (0.31 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 19.93 +/- 0.40 0.001% * 0.3320% (0.88 0.02 0.02) = 0.000% QG GLU- 14 - QG2 THR 118 18.20 +/- 1.23 0.002% * 0.1392% (0.37 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3299 (3.70, 0.24, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.389, support = 4.36, residual support = 38.0: O T HA THR 118 - QG2 THR 118 2.67 +/- 0.09 75.467% * 33.2133% (0.34 3.76 36.87) = 60.918% kept T HA ILE 119 - QG2 THR 118 3.29 +/- 0.26 24.445% * 65.7824% (0.47 5.31 39.67) = 39.082% kept HD3 PRO 58 - QG2 THR 118 9.06 +/- 0.15 0.049% * 0.2293% (0.44 0.02 0.02) = 0.000% HA2 GLY 109 - QG2 THR 118 9.74 +/- 0.14 0.032% * 0.0727% (0.14 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 14.11 +/- 0.30 0.003% * 0.3600% (0.69 0.02 0.02) = 0.000% HA ALA 84 - QG2 THR 118 13.74 +/- 0.38 0.004% * 0.1310% (0.25 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 18.19 +/- 0.25 0.001% * 0.2112% (0.40 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 3300 (3.89, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.83, residual support = 36.9: O T HB THR 118 - QG2 THR 118 2.15 +/- 0.02 99.840% * 99.0161% (0.72 3.83 36.87) = 100.000% kept HA PHE 60 - QG2 THR 118 6.39 +/- 0.33 0.155% * 0.1130% (0.16 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 118 11.86 +/- 0.42 0.004% * 0.2653% (0.37 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 118 13.80 +/- 0.38 0.001% * 0.1794% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 118 16.42 +/- 0.34 0.001% * 0.2653% (0.37 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 118 20.30 +/- 1.56 0.000% * 0.1609% (0.22 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 3301 (6.83, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 0.985, residual support = 2.42: HD2 HIS 122 - QG2 THR 118 2.96 +/- 0.09 99.690% * 96.5044% (0.90 0.99 2.42) = 99.996% kept HE22 GLN 116 - QG2 THR 118 8.77 +/- 0.49 0.160% * 1.9549% (0.89 0.02 0.02) = 0.003% QD PHE 45 - QG2 THR 118 8.82 +/- 0.27 0.148% * 0.7353% (0.34 0.02 0.02) = 0.001% HE22 GLN 17 - QG2 THR 118 18.64 +/- 0.48 0.002% * 0.8055% (0.37 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.01 A, kept. Peak 3302 (7.19, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 0.02, residual support = 6.17: QD PHE 59 - QG2 THR 118 3.88 +/- 0.11 99.926% * 25.6201% (0.85 0.02 6.17) = 99.928% kept HE21 GLN 30 - QG2 THR 118 15.03 +/- 0.63 0.031% * 26.1376% (0.87 0.02 0.02) = 0.031% HD1 TRP 27 - QG2 THR 118 15.91 +/- 0.39 0.021% * 25.6201% (0.85 0.02 0.02) = 0.021% HH2 TRP 49 - QG2 THR 118 15.80 +/- 0.47 0.022% * 22.6222% (0.75 0.02 0.02) = 0.020% Distance limit 3.48 A violated in 18 structures by 0.40 A, eliminated. Peak unassigned. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 5.31, residual support = 39.7: T QG2 THR 118 - HA ILE 119 3.29 +/- 0.26 100.000% *100.0000% (0.57 5.31 39.67) = 100.000% kept Distance limit 3.76 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 = 0.462, support = 0.0198, residual support = 33.9: QB ALA 120 - HA ILE 119 5.01 +/- 0.01 66.470% * 9.2332% (0.45 0.02 49.11) = 65.121% kept HD2 LYS+ 121 - HA ILE 119 6.80 +/- 0.57 11.890% * 12.4912% (0.61 0.02 0.99) = 15.760% kept HG LEU 115 - HA ILE 119 6.78 +/- 0.91 15.049% * 9.2332% (0.45 0.02 11.77) = 14.744% kept QD LYS+ 66 - HA ILE 119 7.93 +/- 0.90 5.802% * 5.1353% (0.25 0.02 0.02) = 3.162% kept HG2 LYS+ 65 - HA ILE 119 11.93 +/- 0.46 0.377% * 14.1465% (0.69 0.02 0.02) = 0.566% HB3 LEU 40 - HA ILE 119 12.17 +/- 0.58 0.348% * 14.1465% (0.69 0.02 0.02) = 0.523% HB2 LYS+ 74 - HA ILE 119 16.99 +/- 0.62 0.046% * 19.8751% (0.97 0.02 0.02) = 0.096% QG2 THR 26 - HA ILE 119 19.79 +/- 0.40 0.018% * 15.7389% (0.76 0.02 0.02) = 0.030% Distance limit 3.88 A violated in 20 structures by 0.79 A, eliminated. Peak unassigned. Peak 3305 (7.19, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 20.2: QD PHE 59 - HA ILE 119 4.05 +/- 0.08 99.981% * 25.6201% (0.95 0.02 20.19) = 99.982% kept HE21 GLN 30 - HA ILE 119 19.20 +/- 0.83 0.009% * 26.1376% (0.97 0.02 0.02) = 0.009% HH2 TRP 49 - HA ILE 119 20.68 +/- 0.38 0.006% * 22.6222% (0.84 0.02 0.02) = 0.005% HD1 TRP 27 - HA ILE 119 22.16 +/- 0.46 0.004% * 25.6201% (0.95 0.02 0.02) = 0.004% Distance limit 3.29 A violated in 20 structures by 0.76 A, eliminated. Peak unassigned. Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.26, residual support = 257.2: O HN ILE 119 - HA ILE 119 2.78 +/- 0.01 99.998% * 99.3933% (0.98 8.26 257.16) = 100.000% kept HN ILE 89 - HA ILE 119 19.48 +/- 0.32 0.001% * 0.2050% (0.84 0.02 0.02) = 0.000% HN CYS 21 - HA ILE 119 19.79 +/- 0.36 0.001% * 0.2050% (0.84 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 22.06 +/- 0.55 0.000% * 0.1588% (0.65 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 119 22.59 +/- 0.57 0.000% * 0.0379% (0.15 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.252, support = 4.72, residual support = 43.1: O HN ALA 120 - HA ILE 119 3.63 +/- 0.01 90.955% * 39.7763% (0.18 5.15 49.11) = 87.651% kept HN LEU 123 - HA ILE 119 5.38 +/- 0.16 8.712% * 58.4771% (0.80 1.66 0.20) = 12.342% kept HN ALA 124 - HA ILE 119 9.28 +/- 0.29 0.330% * 0.8646% (0.98 0.02 0.02) = 0.007% HE21 GLN 17 - HA ILE 119 20.24 +/- 0.69 0.003% * 0.8820% (1.00 0.02 0.02) = 0.000% Distance limit 4.03 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 = 2.41, residual support = 14.7: HA GLN 116 - HB ILE 119 2.95 +/- 0.26 99.991% * 96.3988% (0.84 2.41 14.67) = 100.000% kept HA VAL 70 - HB ILE 119 16.48 +/- 0.53 0.004% * 0.8005% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HB ILE 119 17.45 +/- 0.64 0.003% * 0.4364% (0.46 0.02 0.02) = 0.000% HA1 GLY 16 - HB ILE 119 19.03 +/- 0.79 0.002% * 0.2560% (0.27 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 23.90 +/- 0.86 0.000% * 0.5366% (0.56 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 26.54 +/- 0.56 0.000% * 0.6023% (0.63 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 28.53 +/- 0.60 0.000% * 0.4696% (0.49 0.02 0.02) = 0.000% HA SER 48 - HB ILE 119 23.57 +/- 0.61 0.000% * 0.1280% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 29.74 +/- 0.52 0.000% * 0.3719% (0.39 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3309 (7.44, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 5.12, residual support = 49.1: HN ALA 120 - HB ILE 119 2.61 +/- 0.20 91.599% * 98.5747% (0.53 5.12 49.11) = 99.985% kept HE21 GLN 116 - HB ILE 119 4.35 +/- 0.80 7.998% * 0.1584% (0.22 0.02 14.67) = 0.014% HN LEU 123 - HB ILE 119 6.57 +/- 0.27 0.362% * 0.1961% (0.27 0.02 0.20) = 0.001% HN ALA 124 - HB ILE 119 10.08 +/- 0.40 0.028% * 0.5087% (0.69 0.02 0.02) = 0.000% HN ALA 57 - HB ILE 119 11.71 +/- 0.40 0.013% * 0.1257% (0.17 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 22.09 +/- 0.82 0.000% * 0.4364% (0.60 0.02 0.02) = 0.000% Distance limit 3.23 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 = 7.52, residual support = 257.2: O HN ILE 119 - HB ILE 119 2.34 +/- 0.19 99.999% * 99.3338% (0.85 7.52 257.16) = 100.000% kept HN ILE 89 - HB ILE 119 20.96 +/- 0.43 0.000% * 0.2251% (0.72 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 119 21.95 +/- 0.52 0.000% * 0.2251% (0.72 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 25.00 +/- 0.55 0.000% * 0.1744% (0.56 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 119 25.48 +/- 0.58 0.000% * 0.0416% (0.13 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 3311 (3.97, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 3.84, residual support = 49.1: HA ALA 120 - QG2 ILE 119 3.32 +/- 0.26 98.021% * 94.8997% (0.57 3.84 49.11) = 99.995% kept HA LYS+ 121 - QG2 ILE 119 6.55 +/- 0.20 1.724% * 0.1726% (0.20 0.02 0.99) = 0.003% HA LYS+ 65 - QG2 ILE 119 9.69 +/- 0.56 0.195% * 0.8251% (0.95 0.02 0.02) = 0.002% HA2 GLY 16 - QG2 ILE 119 15.19 +/- 0.64 0.012% * 0.7822% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 15.89 +/- 0.39 0.009% * 0.6666% (0.76 0.02 0.02) = 0.000% HB THR 94 - QG2 ILE 119 13.83 +/- 0.41 0.022% * 0.2175% (0.25 0.02 0.02) = 0.000% QB SER 85 - QG2 ILE 119 20.77 +/- 0.40 0.002% * 0.7822% (0.90 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 19.99 +/- 0.46 0.002% * 0.4589% (0.53 0.02 0.02) = 0.000% QB SER 48 - QG2 ILE 119 18.96 +/- 0.47 0.003% * 0.2975% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 ILE 119 16.90 +/- 0.32 0.006% * 0.1346% (0.15 0.02 0.02) = 0.000% HA SER 48 - QG2 ILE 119 19.85 +/- 0.46 0.002% * 0.2692% (0.31 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 22.09 +/- 0.71 0.001% * 0.4938% (0.57 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 3312 (7.44, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 5.76, residual support = 49.1: HN ALA 120 - QG2 ILE 119 3.10 +/- 0.43 81.055% * 98.7315% (0.61 5.76 49.11) = 99.962% kept HE21 GLN 116 - QG2 ILE 119 4.45 +/- 0.63 11.924% * 0.1410% (0.25 0.02 14.67) = 0.021% HN LEU 123 - QG2 ILE 119 4.85 +/- 0.25 6.318% * 0.1745% (0.31 0.02 0.20) = 0.014% HN ALA 124 - QG2 ILE 119 7.28 +/- 0.31 0.590% * 0.4527% (0.80 0.02 0.02) = 0.003% HN ALA 57 - QG2 ILE 119 9.74 +/- 0.30 0.109% * 0.1119% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - QG2 ILE 119 17.07 +/- 0.78 0.004% * 0.3884% (0.69 0.02 0.02) = 0.000% Distance limit 3.50 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 = 7.85, residual support = 257.2: HN ILE 119 - QG2 ILE 119 3.64 +/- 0.13 99.982% * 99.2724% (0.80 7.85 257.16) = 100.000% kept HN ILE 89 - QG2 ILE 119 18.32 +/- 0.38 0.006% * 0.3048% (0.97 0.02 0.02) = 0.000% HN SER 37 - QG2 ILE 119 20.17 +/- 0.70 0.004% * 0.3151% (1.00 0.02 0.02) = 0.000% HN CYS 21 - QG2 ILE 119 17.84 +/- 0.53 0.008% * 0.1077% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 3314 (0.60, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 2.25, residual support = 11.8: QD2 LEU 115 - HG12 ILE 119 2.09 +/- 0.55 96.926% * 96.2454% (0.90 2.25 11.77) = 99.982% kept QD1 LEU 63 - HG12 ILE 119 5.40 +/- 0.81 3.059% * 0.5401% (0.57 0.02 0.02) = 0.018% QD1 LEU 104 - HG12 ILE 119 12.64 +/- 0.67 0.008% * 0.9539% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG12 ILE 119 16.45 +/- 0.95 0.002% * 0.5401% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HG12 ILE 119 13.60 +/- 0.43 0.003% * 0.1472% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 20.33 +/- 0.86 0.000% * 0.8806% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 20.57 +/- 0.70 0.000% * 0.6927% (0.73 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.896, support = 2.25, residual support = 11.8: QD2 LEU 115 - HG13 ILE 119 2.79 +/- 0.69 91.549% * 96.2454% (0.90 2.25 11.77) = 99.948% kept QD1 LEU 63 - HG13 ILE 119 4.54 +/- 0.66 8.402% * 0.5401% (0.57 0.02 0.02) = 0.051% QD1 LEU 104 - HG13 ILE 119 11.99 +/- 0.44 0.028% * 0.9539% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG13 ILE 119 15.55 +/- 0.48 0.006% * 0.5401% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HG13 ILE 119 13.43 +/- 0.72 0.011% * 0.1472% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HG13 ILE 119 19.73 +/- 0.66 0.001% * 0.8806% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG13 ILE 119 20.01 +/- 0.76 0.001% * 0.6927% (0.73 0.02 0.02) = 0.000% Distance limit 3.93 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 10.35 +/- 0.58 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.64 A violated in 20 structures by 6.71 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.9, residual support = 20.2: QD PHE 59 - HG13 ILE 119 2.66 +/- 0.53 99.997% * 98.0374% (0.95 2.90 20.19) = 100.000% kept HE21 GLN 30 - HG13 ILE 119 19.48 +/- 0.91 0.001% * 0.6897% (0.97 0.02 0.02) = 0.000% HH2 TRP 49 - HG13 ILE 119 18.79 +/- 0.70 0.001% * 0.5969% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 22.19 +/- 0.59 0.000% * 0.6760% (0.95 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3318 (7.91, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.16, residual support = 257.2: HN ILE 119 - HG13 ILE 119 3.02 +/- 0.68 99.994% * 99.2032% (0.80 7.16 257.16) = 100.000% kept HN ILE 89 - HG13 ILE 119 19.07 +/- 0.87 0.002% * 0.3338% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG13 ILE 119 19.34 +/- 0.50 0.003% * 0.1180% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 119 23.32 +/- 0.60 0.001% * 0.3451% (1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.02 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.95, residual support = 20.2: QD PHE 59 - HG12 ILE 119 3.02 +/- 0.67 99.994% * 98.6933% (0.84 2.95 20.19) = 100.000% kept HH2 TRP 49 - HG12 ILE 119 18.30 +/- 0.51 0.003% * 0.2473% (0.31 0.02 0.02) = 0.000% HE21 GLN 30 - HG12 ILE 119 20.68 +/- 1.43 0.001% * 0.3900% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HG12 ILE 119 22.98 +/- 0.87 0.001% * 0.6693% (0.84 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.08 A, kept. Peak 3320 (7.91, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.71, residual support = 257.2: HN ILE 119 - HG12 ILE 119 2.54 +/- 0.33 99.998% * 99.2590% (0.80 7.71 257.16) = 100.000% kept HN ILE 89 - HG12 ILE 119 19.26 +/- 0.50 0.001% * 0.3104% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 119 20.31 +/- 0.96 0.001% * 0.1097% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 24.53 +/- 0.93 0.000% * 0.3209% (1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3321 (0.17, 1.02, 16.06 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 0.02, residual support = 0.02: QG2 VAL 70 - QD1 ILE 119 9.62 +/- 0.48 100.000% *100.0000% (0.66 0.02 0.02) = 100.000% kept Distance limit 3.10 A violated in 20 structures by 6.52 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.397, support = 4.71, residual support = 11.8: QD2 LEU 115 - QD1 ILE 119 1.85 +/- 0.11 99.467% * 96.9894% (0.40 4.71 11.77) = 99.999% kept T QD1 LEU 63 - QD1 ILE 119 4.58 +/- 0.49 0.528% * 0.1544% (0.15 0.02 0.02) = 0.001% T QD1 LEU 104 - QD1 ILE 119 11.43 +/- 0.40 0.002% * 0.6876% (0.66 0.02 0.02) = 0.000% QG2 ILE 89 - QD1 ILE 119 11.75 +/- 0.30 0.002% * 0.5667% (0.55 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 ILE 119 17.51 +/- 0.49 0.000% * 0.9987% (0.96 0.02 0.02) = 0.000% T QD1 LEU 73 - QD1 ILE 119 13.74 +/- 0.42 0.001% * 0.1544% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 ILE 119 17.01 +/- 0.47 0.000% * 0.4488% (0.43 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 3323 (4.03, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 4.0, residual support = 14.7: T HA GLN 116 - QD1 ILE 119 3.17 +/- 0.20 99.942% * 97.3507% (0.51 4.00 14.67) = 100.000% kept HA VAL 70 - QD1 ILE 119 13.43 +/- 0.47 0.019% * 0.4868% (0.51 0.02 0.02) = 0.000% HA1 GLY 16 - QD1 ILE 119 14.48 +/- 0.60 0.012% * 0.7408% (0.77 0.02 0.02) = 0.000% HA VAL 18 - QD1 ILE 119 12.89 +/- 0.52 0.024% * 0.1252% (0.13 0.02 0.02) = 0.000% HB2 SER 37 - QD1 ILE 119 19.77 +/- 0.77 0.002% * 0.9231% (0.96 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 ILE 119 21.70 +/- 0.55 0.001% * 0.2307% (0.24 0.02 0.02) = 0.000% HA GLU- 29 - QD1 ILE 119 23.00 +/- 0.48 0.001% * 0.1427% (0.15 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.862, support = 0.02, residual support = 0.02: T HZ PHE 72 - QD1 ILE 119 8.29 +/- 0.48 60.534% * 81.6578% (0.96 0.02 0.02) = 87.226% kept T QD PHE 72 - QD1 ILE 119 8.90 +/- 0.38 39.466% * 18.3422% (0.21 0.02 0.02) = 12.774% kept Distance limit 3.34 A violated in 20 structures by 4.27 A, eliminated. Peak unassigned. Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.491, support = 0.0198, residual support = 0.0198: QD PHE 95 - QD1 ILE 119 5.92 +/- 0.32 79.356% * 23.3518% (0.47 0.02 0.02) = 75.159% kept QE PHE 72 - QD1 ILE 119 7.52 +/- 0.38 20.006% * 29.0981% (0.59 0.02 0.02) = 23.610% kept HN ALA 47 - QD1 ILE 119 13.28 +/- 0.38 0.638% * 47.5501% (0.96 0.02 0.02) = 1.231% Distance limit 3.39 A violated in 20 structures by 2.30 A, eliminated. Peak unassigned. Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.404, support = 0.02, residual support = 18.5: HN PHE 59 - QD1 ILE 119 3.90 +/- 0.20 94.153% * 15.6192% (0.33 0.02 20.19) = 85.962% kept HN HIS 122 - QD1 ILE 119 6.26 +/- 0.17 5.830% * 41.0656% (0.87 0.02 8.23) = 13.995% kept HH2 TRP 87 - QD1 ILE 119 16.52 +/- 0.41 0.017% * 43.3152% (0.91 0.02 0.02) = 0.043% Distance limit 3.53 A violated in 9 structures by 0.33 A, eliminated. Peak unassigned. Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.93, residual support = 257.2: HN ILE 119 - QD1 ILE 119 3.75 +/- 0.18 99.966% * 99.2779% (0.95 6.93 257.16) = 100.000% kept HN CYS 21 - QD1 ILE 119 16.59 +/- 0.36 0.014% * 0.2440% (0.81 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 16.84 +/- 0.34 0.013% * 0.2440% (0.81 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 20.77 +/- 0.54 0.004% * 0.1890% (0.62 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 119 20.69 +/- 0.53 0.004% * 0.0451% (0.15 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.11 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.32, residual support = 26.9: T QD1 LEU 123 - HA ALA 120 2.61 +/- 0.44 99.896% * 97.0544% (0.45 5.32 26.91) = 99.999% kept HB3 LEU 63 - HA ALA 120 10.23 +/- 1.17 0.047% * 0.7982% (0.98 0.02 0.02) = 0.000% QG1 VAL 70 - HA ALA 120 10.75 +/- 0.63 0.036% * 0.5593% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HA ALA 120 12.24 +/- 0.49 0.014% * 0.1426% (0.18 0.02 0.02) = 0.000% QG1 VAL 18 - HA ALA 120 15.85 +/- 0.51 0.003% * 0.6520% (0.80 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 16.08 +/- 0.30 0.003% * 0.4284% (0.53 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 18.38 +/- 0.65 0.001% * 0.3651% (0.45 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 3329 (7.45, 3.95, 55.35 ppm): 4 chemical-shift based assignments, quality = 0.653, support = 4.02, residual support = 23.4: HN LEU 123 - HA ALA 120 3.03 +/- 0.17 37.722% * 83.2488% (0.80 4.15 26.91) = 76.350% kept O HN ALA 120 - HA ALA 120 2.78 +/- 0.04 61.708% * 15.7590% (0.18 3.59 12.12) = 23.643% kept HN ALA 124 - HA ALA 120 6.09 +/- 0.20 0.569% * 0.4911% (0.98 0.02 0.02) = 0.007% HE21 GLN 17 - HA ALA 120 23.50 +/- 0.88 0.000% * 0.5011% (1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3331 (7.49, 3.94, 58.66 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 6.37, residual support = 317.0: O HN LYS+ 121 - HA LYS+ 121 2.77 +/- 0.01 99.996% * 99.2809% (0.45 6.37 317.03) = 100.000% kept HZ2 TRP 49 - HA LYS+ 121 25.21 +/- 0.56 0.000% * 0.6582% (0.95 0.02 0.02) = 0.000% HN LYS+ 121 - HA LYS+ 65 15.15 +/- 0.50 0.004% * 0.0196% (0.03 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 65 24.16 +/- 0.35 0.000% * 0.0413% (0.06 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.871, support = 2.72, residual support = 8.58: HA THR 118 - HB2 LYS+ 121 2.47 +/- 0.65 96.698% * 43.6787% (0.87 2.71 8.91) = 95.856% kept HA ILE 119 - HB2 LYS+ 121 4.88 +/- 0.17 3.297% * 55.3793% (0.97 3.08 0.99) = 4.144% kept HA2 GLY 109 - HB2 LYS+ 121 15.50 +/- 0.37 0.003% * 0.2107% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 20.11 +/- 0.62 0.001% * 0.2844% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HB2 LYS+ 121 20.77 +/- 0.52 0.001% * 0.1035% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 26.17 +/- 0.28 0.000% * 0.3435% (0.92 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3333 (3.69, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.73, support = 2.57, residual support = 8.38: T HA THR 118 - HB3 LYS+ 121 3.04 +/- 0.63 94.681% * 43.4676% (0.72 2.55 8.91) = 93.315% kept HA ILE 119 - HB3 LYS+ 121 5.15 +/- 0.25 5.309% * 55.5360% (0.81 2.92 0.99) = 6.685% kept HA2 GLY 109 - HB3 LYS+ 121 15.87 +/- 0.45 0.006% * 0.2228% (0.47 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 20.02 +/- 0.50 0.002% * 0.3008% (0.64 0.02 0.02) = 0.000% HA VAL 75 - HB3 LYS+ 121 20.63 +/- 0.49 0.002% * 0.1094% (0.23 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 26.46 +/- 0.36 0.000% * 0.3633% (0.77 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.43, residual support = 317.0: O HN LYS+ 121 - HB3 LYS+ 121 2.82 +/- 0.52 100.000% * 99.8699% (0.75 6.43 317.03) = 100.000% kept HZ2 TRP 49 - HB3 LYS+ 121 22.98 +/- 0.69 0.000% * 0.1301% (0.31 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 6.57, residual support = 50.3: HN HIS 122 - HB3 LYS+ 121 3.33 +/- 0.24 99.955% * 99.5653% (0.75 6.57 50.25) = 100.000% kept HN PHE 59 - HB3 LYS+ 121 12.83 +/- 0.44 0.035% * 0.1152% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 LYS+ 121 15.43 +/- 0.71 0.011% * 0.3195% (0.79 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 7.31, residual support = 50.3: HN HIS 122 - HB2 LYS+ 121 3.36 +/- 0.30 99.241% * 99.2281% (0.41 7.31 50.25) = 99.998% kept QD PHE 59 - HB2 LYS+ 121 7.77 +/- 0.24 0.748% * 0.2252% (0.34 0.02 0.02) = 0.002% HH2 TRP 87 - HB2 LYS+ 121 15.80 +/- 0.79 0.010% * 0.3214% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 121 22.06 +/- 0.79 0.001% * 0.2252% (0.34 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3337 (7.50, 1.66, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 6.93, residual support = 317.0: O HN LYS+ 121 - HB2 LYS+ 121 2.32 +/- 0.48 100.000% * 99.7297% (0.92 6.93 317.03) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 22.63 +/- 0.56 0.000% * 0.2703% (0.87 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.418, support = 0.794, residual support = 1.54: QD2 LEU 67 - HB2 HIS 122 3.92 +/- 2.57 72.663% * 28.8062% (0.41 0.75 1.04) = 92.534% kept QG2 ILE 119 - HB2 HIS 122 5.60 +/- 0.42 2.289% * 69.7207% (0.53 1.42 8.23) = 7.056% kept QD1 LEU 40 - HB2 HIS 122 4.76 +/- 0.83 24.985% * 0.3698% (0.20 0.02 0.02) = 0.408% QD2 LEU 71 - HB2 HIS 122 11.75 +/- 0.70 0.037% * 0.4659% (0.25 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 HIS 122 13.13 +/- 1.20 0.026% * 0.6374% (0.34 0.02 0.02) = 0.001% Distance limit 3.55 A violated in 5 structures by 0.54 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.433, support = 0.0198, residual support = 0.0198: QD1 LEU 104 - HB2 HIS 122 7.88 +/- 0.78 18.928% * 20.0916% (0.69 0.02 0.02) = 46.604% kept QD1 LEU 63 - HB2 HIS 122 6.16 +/- 0.45 71.547% * 4.5130% (0.15 0.02 0.02) = 39.569% kept QD2 LEU 115 - HB2 HIS 122 8.88 +/- 0.31 8.634% * 12.0248% (0.41 0.02 0.02) = 12.723% kept QG2 ILE 89 - HB2 HIS 122 15.91 +/- 0.51 0.243% * 16.5597% (0.57 0.02 0.02) = 0.493% QD1 LEU 73 - HB2 HIS 122 14.02 +/- 0.63 0.526% * 4.5130% (0.15 0.02 0.02) = 0.291% QG1 VAL 83 - HB2 HIS 122 19.98 +/- 0.87 0.062% * 29.1845% (1.00 0.02 0.02) = 0.223% QD2 LEU 80 - HB2 HIS 122 20.22 +/- 0.55 0.060% * 13.1134% (0.45 0.02 0.02) = 0.096% Distance limit 4.12 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.37, residual support = 67.8: O HD2 HIS 122 - HB2 HIS 122 3.94 +/- 0.01 99.858% * 98.9528% (1.00 3.37 67.79) = 99.999% kept HE22 GLN 116 - HB2 HIS 122 12.61 +/- 0.78 0.101% * 0.5856% (1.00 0.02 0.02) = 0.001% QD PHE 45 - HB2 HIS 122 14.94 +/- 0.48 0.035% * 0.2203% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 HIS 122 19.81 +/- 0.77 0.006% * 0.2413% (0.41 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 3343 (7.21, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.15, residual support = 67.8: O HN HIS 122 - HB2 HIS 122 3.62 +/- 0.03 98.831% * 98.9074% (0.41 5.15 67.79) = 99.996% kept QD PHE 59 - HB2 HIS 122 7.77 +/- 0.63 1.156% * 0.3188% (0.34 0.02 0.02) = 0.004% HH2 TRP 87 - HB2 HIS 122 16.62 +/- 0.92 0.011% * 0.4550% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 HIS 122 21.62 +/- 0.84 0.002% * 0.3188% (0.34 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3344 (6.83, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.8, residual support = 67.8: O HD2 HIS 122 - HB3 HIS 122 2.87 +/- 0.02 99.961% * 99.0689% (1.00 3.80 67.79) = 100.000% kept HE22 GLN 116 - HB3 HIS 122 11.40 +/- 1.18 0.032% * 0.5207% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB3 HIS 122 14.45 +/- 0.82 0.007% * 0.1959% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 HIS 122 20.48 +/- 0.71 0.001% * 0.2146% (0.41 0.02 0.02) = 0.000% Distance limit 4.00 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 = 5.97, residual support = 67.8: O HN HIS 122 - HB3 HIS 122 2.60 +/- 0.15 99.981% * 99.5212% (0.90 5.97 67.79) = 100.000% kept HN PHE 59 - HB3 HIS 122 11.15 +/- 0.70 0.017% * 0.1269% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 HIS 122 16.52 +/- 1.57 0.002% * 0.3519% (0.95 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3346 (0.94, 2.76, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 0.747, residual support = 4.5: QD2 LEU 67 - HB3 HIS 122 5.12 +/- 2.48 42.498% * 42.9021% (0.41 0.75 1.04) = 51.325% kept QG2 ILE 119 - HB3 HIS 122 4.68 +/- 1.02 31.229% * 54.9040% (0.53 0.75 8.23) = 48.266% kept T QD1 LEU 40 - HB3 HIS 122 5.39 +/- 1.24 26.135% * 0.5507% (0.20 0.02 0.02) = 0.405% QD1 ILE 103 - HB3 HIS 122 12.79 +/- 1.71 0.088% * 0.9492% (0.34 0.02 0.02) = 0.002% QD2 LEU 71 - HB3 HIS 122 12.48 +/- 0.94 0.050% * 0.6939% (0.25 0.02 0.02) = 0.001% Distance limit 3.62 A violated in 4 structures by 0.47 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 3.16, residual support = 26.9: HA ALA 120 - HG LEU 123 2.12 +/- 0.55 99.685% * 96.2206% (0.68 3.16 26.91) = 99.999% kept HA LYS+ 121 - HG LEU 123 6.43 +/- 0.28 0.269% * 0.4225% (0.47 0.02 2.42) = 0.001% HA LYS+ 65 - HG LEU 123 13.21 +/- 0.88 0.013% * 0.5138% (0.57 0.02 0.02) = 0.000% QB SER 117 - HG LEU 123 9.01 +/- 0.55 0.030% * 0.2098% (0.23 0.02 0.02) = 0.000% HA2 GLY 16 - HG LEU 123 19.28 +/- 1.47 0.002% * 0.5516% (0.62 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 19.78 +/- 0.68 0.000% * 0.4701% (0.52 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 24.49 +/- 0.56 0.000% * 0.3731% (0.42 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 26.25 +/- 0.64 0.000% * 0.5335% (0.60 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 27.39 +/- 0.60 0.000% * 0.5516% (0.62 0.02 0.02) = 0.000% T HD2 PRO 52 - HG LEU 123 23.23 +/- 0.60 0.000% * 0.1534% (0.17 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3348 (7.48, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.361, support = 5.52, residual support = 193.8: HN LEU 123 - HG LEU 123 3.55 +/- 0.13 99.997% * 99.5304% (0.36 5.52 193.84) = 100.000% kept HZ2 TRP 49 - HG LEU 123 25.36 +/- 0.55 0.001% * 0.3339% (0.33 0.02 0.02) = 0.000% HE21 GLN 17 - HG LEU 123 22.48 +/- 1.36 0.002% * 0.1357% (0.14 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.01 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.16, residual support = 26.9: HA ALA 120 - HB3 LEU 123 3.42 +/- 0.62 97.272% * 96.2206% (0.99 3.16 26.91) = 99.988% kept HA LYS+ 121 - HB3 LEU 123 6.41 +/- 0.56 2.532% * 0.4225% (0.69 0.02 2.42) = 0.011% QB SER 117 - HB3 LEU 123 10.17 +/- 0.55 0.165% * 0.2098% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 LEU 123 14.38 +/- 0.64 0.024% * 0.5138% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LEU 123 20.03 +/- 1.15 0.003% * 0.5516% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 21.63 +/- 0.79 0.002% * 0.4701% (0.76 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 28.20 +/- 0.63 0.000% * 0.5335% (0.87 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 26.91 +/- 0.64 0.001% * 0.3731% (0.61 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 28.77 +/- 0.79 0.000% * 0.5516% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LEU 123 25.58 +/- 0.58 0.001% * 0.1534% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.77, support = 4.95, residual support = 103.0: HN ALA 124 - HB3 LEU 123 3.08 +/- 0.47 69.104% * 31.5185% (0.57 4.40 15.06) = 50.788% kept O HN LEU 123 - HB3 LEU 123 3.43 +/- 0.44 30.896% * 68.3079% (0.98 5.51 193.84) = 49.212% kept HE21 GLN 17 - HB3 LEU 123 23.68 +/- 1.19 0.000% * 0.1737% (0.69 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 3351 (3.95, 1.68, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.16, residual support = 26.9: HA ALA 120 - HB2 LEU 123 2.26 +/- 0.35 99.104% * 96.2206% (0.99 3.16 26.91) = 99.996% kept T HA LYS+ 121 - HB2 LEU 123 5.10 +/- 0.31 0.864% * 0.4225% (0.69 0.02 2.42) = 0.004% QB SER 117 - HB2 LEU 123 8.97 +/- 0.36 0.030% * 0.2098% (0.34 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 LEU 123 14.63 +/- 0.55 0.002% * 0.5138% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 123 20.36 +/- 1.10 0.000% * 0.5516% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 20.53 +/- 0.62 0.000% * 0.4701% (0.76 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 27.47 +/- 0.57 0.000% * 0.5335% (0.87 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 27.77 +/- 0.59 0.000% * 0.5516% (0.90 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 26.25 +/- 0.45 0.000% * 0.3731% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 LEU 123 24.77 +/- 0.52 0.000% * 0.1534% (0.25 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.965, support = 5.8, residual support = 187.2: O HN LEU 123 - HB2 LEU 123 2.46 +/- 0.31 92.212% * 68.4992% (0.98 5.84 193.84) = 96.280% kept HN ALA 124 - HB2 LEU 123 4.01 +/- 0.20 7.788% * 31.3365% (0.57 4.63 15.06) = 3.720% kept HE21 GLN 17 - HB2 LEU 123 23.81 +/- 0.98 0.000% * 0.1643% (0.69 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3353 (3.97, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 5.32, residual support = 26.9: T HA ALA 120 - QD1 LEU 123 2.61 +/- 0.44 97.710% * 96.2603% (0.57 5.32 26.91) = 99.997% kept HA LYS+ 121 - QD1 LEU 123 5.22 +/- 0.14 2.208% * 0.1266% (0.20 0.02 2.42) = 0.003% HA LYS+ 65 - QD1 LEU 123 9.54 +/- 0.57 0.069% * 0.6050% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 123 14.49 +/- 0.81 0.005% * 0.5736% (0.90 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 123 15.71 +/- 0.42 0.003% * 0.1595% (0.25 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 18.79 +/- 0.28 0.001% * 0.4888% (0.76 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 123 22.02 +/- 0.46 0.000% * 0.5736% (0.90 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 21.19 +/- 1.02 0.001% * 0.3621% (0.57 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 21.46 +/- 0.52 0.000% * 0.3365% (0.53 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 123 21.11 +/- 0.39 0.001% * 0.2182% (0.34 0.02 0.02) = 0.000% T HA SER 48 - QD1 LEU 123 22.22 +/- 0.44 0.000% * 0.1974% (0.31 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 123 19.92 +/- 0.29 0.001% * 0.0987% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3354 (7.46, 1.35, 20.20 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 1.9, residual support = 9.51: O HN ALA 124 - QB ALA 124 2.24 +/- 0.27 99.026% * 96.9955% (0.57 1.90 9.51) = 99.982% kept HN LEU 123 - QB ALA 124 5.46 +/- 0.38 0.973% * 1.7665% (0.98 0.02 15.06) = 0.018% HE21 GLN 17 - QB ALA 124 20.61 +/- 1.18 0.000% * 1.2379% (0.69 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.975, support = 1.92, residual support = 9.66: O HN ALA 124 - HA ALA 124 2.77 +/- 0.21 97.678% * 45.8141% (0.98 1.90 9.51) = 97.371% kept HN LEU 123 - HA ALA 124 5.37 +/- 0.33 2.261% * 53.4398% (0.80 2.71 15.06) = 2.629% kept HN ALA 120 - HA ALA 124 9.82 +/- 0.37 0.057% * 0.0861% (0.18 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 34 17.04 +/- 1.62 0.002% * 0.0569% (0.12 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 124 24.87 +/- 1.07 0.000% * 0.4917% (1.00 0.02 0.02) = 0.000% HN LEU 123 - HA ALA 34 19.14 +/- 0.87 0.001% * 0.0456% (0.09 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 34 20.35 +/- 1.17 0.001% * 0.0558% (0.11 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 34 21.95 +/- 0.58 0.000% * 0.0100% (0.02 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.943, support = 4.83, residual support = 52.0: O HN ALA 124 - HA LEU 123 2.29 +/- 0.03 80.354% * 48.1774% (0.98 4.54 15.06) = 79.342% kept O HN LEU 123 - HA LEU 123 2.90 +/- 0.04 19.546% * 51.5681% (0.80 5.95 193.84) = 20.658% kept HN ALA 120 - HA LEU 123 7.02 +/- 0.23 0.099% * 0.0379% (0.18 0.02 26.91) = 0.000% HE21 GLN 17 - HA LEU 123 21.77 +/- 1.05 0.000% * 0.2166% (1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 14.95 +/- 0.97 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 3.31 A violated in 20 structures by 11.64 A, eliminated. Peak unassigned. Peak 3358 (8.63, 4.60, 54.68 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.98, residual support = 22.5: O HN ILE 103 - HA LYS+ 102 2.26 +/- 0.09 99.999% * 99.1195% (0.69 5.98 22.55) = 100.000% kept HN GLN 90 - HA LYS+ 102 18.52 +/- 0.58 0.000% * 0.4185% (0.87 0.02 0.02) = 0.000% HN SER 82 - HA LYS+ 102 20.68 +/- 0.79 0.000% * 0.3314% (0.69 0.02 0.02) = 0.000% HN GLY 109 - HA LYS+ 102 17.90 +/- 0.42 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% HN GLY 16 - HA LYS+ 102 22.70 +/- 0.99 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 3359 (9.88, 4.95, 63.38 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.16, residual support = 14.1: O HN PHE 95 - HA THR 94 2.27 +/- 0.06 100.000% *100.0000% (0.73 3.16 14.14) = 100.000% kept Distance limit 2.48 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 = 6.33, residual support = 82.5: O HN LEU 80 - HB2 LEU 80 3.59 +/- 0.35 99.928% * 99.3116% (1.00 6.33 82.55) = 100.000% kept HN ALA 34 - HB2 LEU 80 15.81 +/- 0.74 0.017% * 0.3035% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB2 LEU 80 13.52 +/- 0.83 0.046% * 0.0874% (0.28 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 80 17.12 +/- 1.21 0.010% * 0.2975% (0.95 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.10 A, kept. Peak 3361 (8.08, 1.34, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.29, residual support = 82.5: O HN LEU 80 - HB3 LEU 80 3.14 +/- 0.42 99.970% * 99.3067% (1.00 6.29 82.55) = 100.000% kept HN CYS 53 - HB3 LEU 80 16.04 +/- 0.92 0.008% * 0.2996% (0.95 0.02 0.02) = 0.000% HN ALA 34 - HB3 LEU 80 16.23 +/- 0.39 0.007% * 0.3056% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB3 LEU 80 14.17 +/- 0.44 0.015% * 0.0881% (0.28 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.08 A, kept. Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.13, residual support = 82.5: O HA LEU 80 - HB3 LEU 80 2.94 +/- 0.15 97.120% * 98.8035% (0.98 5.13 82.55) = 99.990% kept HA THR 23 - HB3 LEU 80 5.88 +/- 0.88 2.330% * 0.3522% (0.90 0.02 7.22) = 0.009% HB THR 23 - HB3 LEU 80 8.15 +/- 0.85 0.250% * 0.3522% (0.90 0.02 7.22) = 0.001% HA ASP- 78 - HB3 LEU 80 7.82 +/- 0.40 0.299% * 0.2382% (0.61 0.02 1.93) = 0.001% HA ASP- 105 - HB3 LEU 80 19.79 +/- 0.80 0.001% * 0.2540% (0.65 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.465, support = 4.11, residual support = 82.5: O QD2 LEU 80 - HB3 LEU 80 2.74 +/- 0.44 47.358% * 76.1400% (0.57 3.96 82.55) = 76.431% kept O QD1 LEU 80 - HB3 LEU 80 2.72 +/- 0.37 52.550% * 21.1587% (0.14 4.61 82.55) = 23.568% kept T QD1 LEU 73 - HB3 LEU 80 8.13 +/- 0.41 0.061% * 0.6266% (0.92 0.02 0.02) = 0.001% QG2 VAL 41 - HB3 LEU 80 10.67 +/- 0.41 0.013% * 0.1693% (0.25 0.02 0.02) = 0.000% T QD1 LEU 63 - HB3 LEU 80 13.98 +/- 0.55 0.002% * 0.6266% (0.92 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 80 10.70 +/- 0.85 0.014% * 0.0919% (0.14 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 15.84 +/- 0.65 0.001% * 0.5436% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 80 18.29 +/- 0.71 0.001% * 0.4117% (0.61 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 80 18.35 +/- 0.99 0.000% * 0.2316% (0.34 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 3365 (4.81, 1.44, 26.98 ppm): 20 chemical-shift based assignments, quality = 0.631, support = 4.77, residual support = 78.0: O HA LEU 80 - HG LEU 80 3.52 +/- 0.22 75.521% * 79.8122% (0.63 4.99 82.55) = 94.021% kept HA THR 23 - HG LEU 80 4.65 +/- 0.87 21.827% * 17.5308% (0.58 1.20 7.22) = 5.969% kept HB THR 23 - HG LEU 80 6.71 +/- 0.94 1.865% * 0.2924% (0.58 0.02 7.22) = 0.009% HA ASP- 78 - HG LEU 80 9.07 +/- 0.81 0.348% * 0.1978% (0.39 0.02 1.93) = 0.001% HA ASP- 105 - HG LEU 40 9.40 +/- 0.47 0.228% * 0.1587% (0.31 0.02 0.02) = 0.001% HA THR 23 - HG LEU 73 12.15 +/- 0.29 0.046% * 0.1160% (0.23 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 12.22 +/- 0.38 0.045% * 0.1160% (0.23 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 73 13.19 +/- 0.83 0.032% * 0.1268% (0.25 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 13.17 +/- 0.23 0.029% * 0.0995% (0.20 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 13.68 +/- 0.17 0.023% * 0.0995% (0.20 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 15.50 +/- 0.70 0.011% * 0.0837% (0.17 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 16.44 +/- 0.64 0.008% * 0.1088% (0.22 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 20.44 +/- 1.10 0.002% * 0.2109% (0.42 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 17.43 +/- 0.17 0.005% * 0.0785% (0.16 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 21.42 +/- 1.28 0.002% * 0.2405% (0.48 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 21.67 +/- 1.18 0.001% * 0.2200% (0.44 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 21.79 +/- 1.23 0.001% * 0.2200% (0.44 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 20.12 +/- 0.26 0.002% * 0.0673% (0.13 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 21.11 +/- 0.70 0.002% * 0.0718% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 24.84 +/- 1.23 0.001% * 0.1488% (0.30 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3367 (8.96, 1.44, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.195, support = 5.57, residual support = 159.9: HN LEU 73 - HG LEU 73 2.98 +/- 0.12 62.791% * 55.5286% (0.20 5.75 168.15) = 89.078% kept HN ILE 19 - HG12 ILE 19 3.56 +/- 0.27 22.864% * 10.1742% (0.03 6.09 169.75) = 5.943% kept HN VAL 42 - HG LEU 40 5.48 +/- 1.39 6.277% * 30.8998% (0.37 1.69 1.38) = 4.955% kept HN VAL 42 - HG LEU 73 4.98 +/- 0.45 3.309% * 0.1930% (0.20 0.02 0.84) = 0.016% HN ILE 19 - HG LEU 73 4.97 +/- 0.54 4.218% * 0.0390% (0.04 0.02 5.32) = 0.004% HN LEU 73 - HG12 ILE 19 7.23 +/- 0.47 0.331% * 0.1655% (0.17 0.02 5.32) = 0.001% HN LEU 73 - HG LEU 40 9.98 +/- 1.30 0.063% * 0.3660% (0.37 0.02 0.02) = 0.001% HN LEU 73 - HG LEU 80 11.00 +/- 1.03 0.029% * 0.4864% (0.49 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 10.74 +/- 0.38 0.029% * 0.4000% (0.41 0.02 0.02) = 0.000% HN VAL 42 - HG12 ILE 19 9.89 +/- 0.76 0.051% * 0.1655% (0.17 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 14.05 +/- 0.98 0.006% * 0.4864% (0.49 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.52 +/- 1.02 0.013% * 0.0982% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 12.64 +/- 1.26 0.013% * 0.0739% (0.08 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.41 +/- 0.69 0.003% * 0.2110% (0.21 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.43 +/- 1.14 0.001% * 0.5316% (0.54 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 21.05 +/- 0.64 0.001% * 0.1809% (0.18 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3371 (1.72, 1.72, 37.34 ppm): 1 diagonal assignment: * HB3 LYS+ 99 - HB3 LYS+ 99 (1.00) kept Peak 3372 (4.39, 1.72, 37.34 ppm): 9 chemical-shift based assignments, quality = 0.756, support = 5.56, residual support = 159.1: O T HA LYS+ 99 - HB3 LYS+ 99 2.54 +/- 0.12 76.999% * 78.0009% (0.76 5.85 170.39) = 92.769% kept HA LEU 40 - HB3 LYS+ 99 3.22 +/- 0.49 22.952% * 20.3964% (0.65 1.81 14.06) = 7.231% kept HA ASN 35 - HB3 LYS+ 99 8.97 +/- 0.41 0.044% * 0.3128% (0.90 0.02 0.02) = 0.000% HA LEU 123 - HB3 LYS+ 99 13.65 +/- 0.91 0.004% * 0.3419% (0.98 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 19.78 +/- 0.36 0.000% * 0.3220% (0.92 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 18.05 +/- 1.29 0.001% * 0.1564% (0.45 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 20.75 +/- 0.36 0.000% * 0.1698% (0.49 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 21.36 +/- 0.44 0.000% * 0.1434% (0.41 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 23.43 +/- 2.82 0.000% * 0.1564% (0.45 0.02 0.02) = 0.000% Distance limit 3.52 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 = 170.4: O HN LYS+ 99 - HB3 LYS+ 99 3.20 +/- 0.12 99.515% * 97.3105% (0.31 3.78 170.39) = 99.997% kept HE1 HIS 122 - HB3 LYS+ 99 10.00 +/- 3.10 0.389% * 0.4155% (0.25 0.02 0.02) = 0.002% HN ASN 35 - HB3 LYS+ 99 10.40 +/- 0.44 0.093% * 1.3917% (0.84 0.02 0.02) = 0.001% HN GLU- 14 - HB3 LYS+ 99 21.68 +/- 2.43 0.002% * 0.2571% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB3 LYS+ 99 25.84 +/- 2.86 0.001% * 0.6253% (0.38 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 3375 (0.62, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 1.75, residual support = 18.4: T QD1 LEU 104 - HB3 LYS+ 99 2.23 +/- 0.32 99.994% * 94.4131% (0.41 1.75 18.39) = 100.000% kept T QG2 ILE 89 - HB3 LYS+ 99 14.92 +/- 0.34 0.002% * 2.1979% (0.84 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LYS+ 99 15.60 +/- 0.65 0.001% * 2.2825% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LYS+ 99 14.63 +/- 0.50 0.002% * 0.5207% (0.20 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LYS+ 99 17.38 +/- 0.60 0.001% * 0.5858% (0.22 0.02 0.02) = 0.000% Distance limit 3.51 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 = 1.72, residual support = 14.1: T QD2 LEU 40 - HB3 LYS+ 99 2.20 +/- 0.36 99.756% * 95.6204% (0.76 1.72 14.06) = 99.998% kept QG2 ILE 103 - HB3 LYS+ 99 7.09 +/- 0.22 0.147% * 0.8811% (0.61 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LYS+ 99 8.05 +/- 1.54 0.094% * 1.0549% (0.73 0.02 0.02) = 0.001% HB VAL 75 - HB3 LYS+ 99 16.54 +/- 0.51 0.001% * 1.3742% (0.95 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LYS+ 99 14.11 +/- 0.44 0.002% * 0.3622% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 19.70 +/- 0.61 0.000% * 0.7071% (0.49 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3377 (1.32, 1.72, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.62, residual support = 170.4: O HG2 LYS+ 99 - HB3 LYS+ 99 2.72 +/- 0.12 99.904% * 98.1017% (0.97 5.62 170.39) = 100.000% kept HG2 LYS+ 38 - HB3 LYS+ 99 9.82 +/- 0.62 0.051% * 0.3610% (1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 99 12.41 +/- 0.68 0.013% * 0.2485% (0.69 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 99 13.16 +/- 0.48 0.008% * 0.1487% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 15.14 +/- 0.34 0.004% * 0.3138% (0.87 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 99 12.44 +/- 0.92 0.013% * 0.0716% (0.20 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 99 14.14 +/- 0.66 0.006% * 0.1117% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 17.46 +/- 0.37 0.002% * 0.1761% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 21.03 +/- 0.52 0.000% * 0.2765% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 19.96 +/- 0.76 0.001% * 0.1903% (0.53 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 3378 (1.77, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 7.0, residual support = 170.4: O T HB2 LYS+ 99 - HA LYS+ 99 3.01 +/- 0.10 99.959% * 99.2867% (0.99 7.00 170.39) = 100.000% kept HB VAL 43 - HA LYS+ 99 11.13 +/- 0.20 0.039% * 0.2707% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 19.44 +/- 0.56 0.001% * 0.1620% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 23.11 +/- 0.49 0.000% * 0.2805% (0.98 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3379 (1.72, 1.24, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.55, support = 5.22, residual support = 177.9: O T QD LYS+ 99 - HG3 LYS+ 99 2.30 +/- 0.11 63.699% * 20.5905% (0.34 5.27 170.39) = 50.758% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.97 +/- 0.14 14.241% * 58.4704% (0.99 5.15 170.39) = 32.225% kept O T HB ILE 89 - HG12 ILE 89 2.75 +/- 0.12 21.900% * 20.0783% (0.34 5.18 214.78) = 17.017% kept T QD LYS+ 106 - HG12 ILE 89 7.85 +/- 1.56 0.113% * 0.0287% (0.13 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 11.57 +/- 0.40 0.004% * 0.0878% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 38 10.13 +/- 1.01 0.011% * 0.0237% (0.10 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 38 8.69 +/- 0.79 0.025% * 0.0081% (0.04 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 99 12.56 +/- 0.51 0.002% * 0.0706% (0.31 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.63 +/- 0.49 0.000% * 0.2165% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 16.48 +/- 0.38 0.000% * 0.0920% (0.40 0.02 0.02) = 0.000% HB2 LEU 73 - HG12 ILE 89 13.10 +/- 1.26 0.002% * 0.0163% (0.07 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 99 16.01 +/- 1.33 0.001% * 0.0401% (0.18 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 20.66 +/- 0.47 0.000% * 0.1912% (0.84 0.02 0.02) = 0.000% T QD LYS+ 99 - HG12 ILE 89 16.78 +/- 0.30 0.000% * 0.0317% (0.14 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 38 18.19 +/- 1.48 0.000% * 0.0074% (0.03 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 38 17.63 +/- 0.49 0.000% * 0.0042% (0.02 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 38 24.19 +/- 0.62 0.000% * 0.0226% (0.10 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 38 24.73 +/- 1.05 0.000% * 0.0199% (0.09 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 3380 (1.77, 1.24, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 6.44, residual support = 170.4: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.42 +/- 0.21 99.780% * 98.6806% (0.99 6.44 170.39) = 100.000% kept T HB VAL 43 - HG12 ILE 89 7.29 +/- 0.38 0.164% * 0.1186% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.55 +/- 0.61 0.018% * 0.1229% (0.40 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.86 +/- 0.61 0.004% * 0.2924% (0.95 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG3 LYS+ 38 9.96 +/- 1.12 0.032% * 0.0320% (0.10 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 17.06 +/- 0.39 0.001% * 0.1242% (0.40 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 20.86 +/- 1.01 0.000% * 0.1750% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 25.73 +/- 0.64 0.000% * 0.3030% (0.98 0.02 0.02) = 0.000% HB VAL 43 - HG3 LYS+ 38 18.03 +/- 0.78 0.001% * 0.0305% (0.10 0.02 0.02) = 0.000% HB3 GLN 17 - HG12 ILE 89 22.47 +/- 0.61 0.000% * 0.0710% (0.23 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 38 22.25 +/- 0.98 0.000% * 0.0183% (0.06 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 38 28.06 +/- 0.86 0.000% * 0.0316% (0.10 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.02 A, kept. Peak 3381 (4.01, 2.50, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.25, residual support = 115.0: * O HA GLN 116 - HG3 GLN 116 3.53 +/- 0.13 99.993% * 98.1967% (1.00 5.25 114.97) = 100.000% kept HA VAL 70 - HG3 GLN 116 22.25 +/- 0.50 0.002% * 0.3741% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLN 116 21.76 +/- 0.48 0.002% * 0.2569% (0.69 0.02 0.02) = 0.000% HA SER 48 - HG3 GLN 116 23.36 +/- 0.62 0.001% * 0.0933% (0.25 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLN 116 24.12 +/- 0.63 0.001% * 0.0740% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 31.78 +/- 0.54 0.000% * 0.3245% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 29.64 +/- 0.72 0.000% * 0.1821% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 31.31 +/- 0.49 0.000% * 0.2269% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 32.81 +/- 0.51 0.000% * 0.2716% (0.73 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.76, residual support = 115.0: O HB2 GLN 116 - HG3 GLN 116 2.31 +/- 0.05 99.988% * 98.8834% (0.98 5.76 114.97) = 100.000% kept HB2 PRO 58 - HG3 GLN 116 10.72 +/- 0.86 0.011% * 0.1570% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 GLN 116 16.66 +/- 0.42 0.001% * 0.3140% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 26.89 +/- 0.94 0.000% * 0.3501% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 26.19 +/- 0.69 0.000% * 0.1982% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HG3 GLN 116 29.68 +/- 0.72 0.000% * 0.0973% (0.28 0.02 0.02) = 0.000% Distance limit 2.54 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 = 102.0: QD2 LEU 115 - HG3 GLN 116 3.83 +/- 0.19 99.288% * 98.7666% (0.97 6.80 102.04) = 99.999% kept QD1 LEU 63 - HG3 GLN 116 10.18 +/- 0.61 0.329% * 0.2069% (0.69 0.02 0.02) = 0.001% QD2 LEU 63 - HG3 GLN 116 10.39 +/- 1.06 0.360% * 0.0465% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HG3 GLN 116 16.87 +/- 0.50 0.016% * 0.2952% (0.98 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 20.93 +/- 0.53 0.004% * 0.2069% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 23.69 +/- 0.53 0.002% * 0.2952% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 23.98 +/- 0.50 0.002% * 0.1827% (0.61 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 1 structures by 0.04 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.48, residual support = 115.0: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 99.999% * 99.5756% (0.98 5.48 114.97) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 12.54 +/- 0.39 0.001% * 0.3510% (0.95 0.02 0.02) = 0.000% T HG2 GLU- 25 - HG3 GLN 116 35.17 +/- 0.38 0.000% * 0.0734% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3385 (2.50, 2.50, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 116 - HG3 GLN 116 (1.00) kept Peak 3386 (7.40, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 4.12, residual support = 115.0: O HE21 GLN 116 - HG3 GLN 116 3.38 +/- 0.16 98.997% * 98.4747% (0.69 4.12 114.97) = 99.998% kept HN ALA 120 - HG3 GLN 116 7.55 +/- 0.43 0.923% * 0.2147% (0.31 0.02 0.02) = 0.002% HN ALA 57 - HG3 GLN 116 11.24 +/- 0.62 0.079% * 0.5317% (0.76 0.02 0.02) = 0.000% HE21 GLN 90 - HG3 GLN 116 24.19 +/- 2.62 0.001% * 0.6715% (0.97 0.02 0.02) = 0.000% HD21 ASN 35 - HG3 GLN 116 31.61 +/- 1.11 0.000% * 0.1074% (0.15 0.02 0.02) = 0.000% Distance limit 3.97 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 = 7.46, residual support = 115.0: HN GLN 116 - HG3 GLN 116 3.39 +/- 0.18 96.045% * 98.9729% (0.69 7.46 114.97) = 99.991% kept HN THR 118 - HG3 GLN 116 6.72 +/- 0.50 1.823% * 0.3565% (0.92 0.02 0.02) = 0.007% HN GLU- 114 - HG3 GLN 116 6.50 +/- 0.46 2.048% * 0.0963% (0.25 0.02 0.16) = 0.002% HN PHE 60 - HG3 GLN 116 11.11 +/- 0.43 0.083% * 0.3862% (1.00 0.02 0.02) = 0.000% HN GLU- 15 - HG3 GLN 116 28.72 +/- 0.77 0.000% * 0.1880% (0.49 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.918, support = 6.61, residual support = 173.8: O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.549% * 88.5962% (1.00 6.62 170.39) = 91.088% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.549% * 8.6670% (0.10 6.42 209.19) = 8.911% kept QB ALA 88 - HG12 ILE 89 3.76 +/- 0.28 0.578% * 0.0747% (0.28 0.02 6.99) = 0.001% QB ALA 84 - HG12 ILE 89 4.27 +/- 0.25 0.255% * 0.0190% (0.07 0.02 11.87) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 7.88 +/- 0.56 0.007% * 0.2587% (0.97 0.02 0.02) = 0.000% QG2 THR 77 - HG12 ILE 89 6.02 +/- 0.64 0.038% * 0.0336% (0.13 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.58 +/- 0.89 0.005% * 0.0669% (0.25 0.02 15.83) = 0.000% T HG2 LYS+ 99 - HG3 LYS+ 38 7.64 +/- 0.91 0.010% * 0.0279% (0.10 0.02 0.02) = 0.000% HB3 LEU 80 - HG12 ILE 89 9.04 +/- 0.91 0.003% * 0.0790% (0.29 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 13.08 +/- 0.80 0.000% * 0.2326% (0.87 0.02 0.02) = 0.000% HB3 ASP- 44 - HG12 ILE 89 11.04 +/- 0.25 0.001% * 0.0529% (0.20 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 12.74 +/- 0.98 0.000% * 0.0915% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG12 ILE 89 13.16 +/- 0.71 0.000% * 0.1004% (0.37 0.02 0.02) = 0.000% HG LEU 98 - HG12 ILE 89 10.71 +/- 1.03 0.001% * 0.0271% (0.10 0.02 0.02) = 0.000% HB3 PRO 93 - HG12 ILE 89 10.43 +/- 0.30 0.001% * 0.0168% (0.06 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 15.47 +/- 0.70 0.000% * 0.1626% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HG12 ILE 89 14.48 +/- 0.56 0.000% * 0.0943% (0.35 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 17.05 +/- 0.34 0.000% * 0.1842% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.33 +/- 0.74 0.000% * 0.0243% (0.09 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 16.72 +/- 0.81 0.000% * 0.1305% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 89 15.56 +/- 0.34 0.000% * 0.0659% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 13.32 +/- 1.76 0.001% * 0.0070% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG12 ILE 89 18.45 +/- 0.34 0.000% * 0.1085% (0.40 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 21.97 +/- 0.79 0.000% * 0.1947% (0.73 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.59 +/- 0.47 0.000% * 0.0827% (0.31 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.71 +/- 0.50 0.000% * 0.2475% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 99 18.63 +/- 0.49 0.000% * 0.0470% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG12 ILE 89 22.63 +/- 0.82 0.000% * 0.1049% (0.39 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 99 21.89 +/- 0.54 0.000% * 0.0414% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 17.52 +/- 1.37 0.000% * 0.0095% (0.04 0.02 0.02) = 0.000% QB ALA 124 - HG12 ILE 89 22.61 +/- 0.62 0.000% * 0.0371% (0.14 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 21.05 +/- 1.04 0.000% * 0.0192% (0.07 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.92 +/- 0.66 0.000% * 0.0170% (0.06 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 21.68 +/- 0.63 0.000% * 0.0136% (0.05 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 23.99 +/- 0.91 0.000% * 0.0203% (0.08 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 23.10 +/- 0.58 0.000% * 0.0086% (0.03 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 38 21.38 +/- 0.92 0.000% * 0.0049% (0.02 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.62 +/- 1.03 0.000% * 0.0258% (0.10 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 38 27.51 +/- 0.77 0.000% * 0.0043% (0.02 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 4 with one assignment possibility : 112 with multiple assignment possibilities : 2118 with given assignment possibilities : 0 with unique volume contribution : 1844 with multiple volume contributions : 386 eliminated by violation filter : 159 Peaks: selected : 2699 without assignment : 183 with assignment : 2516 with unique assignment : 2073 with multiple assignment : 443 with reference assignment : 1605 with identical reference assignment : 1293 with compatible reference assignment : 291 with incompatible reference assignment : 9 with additional reference assignment : 12 with additional assignment : 923 Atoms with eliminated volume contribution > 2.5: QG2 VAL 18 3.9 HA HIS 22 3.1 HN GLN 30 2.5 QB LYS+ 33 2.7 QD2 LEU 40 4.0 QD PHE 45 5.0 HD2 PRO 52 3.0 QG2 ILE 56 4.0 QD1 ILE 56 4.1 QD PHE 59 5.2 QD PHE 60 4.9 HN LYS+ 65 6.0 HZ PHE 72 2.6 HA LEU 73 3.0 HA LYS+ 74 3.0 QB ALA 84 2.9 QD1 ILE 89 3.8 HB3 MET 96 3.0 HA LYS+ 106 3.0 QB LYS+ 106 2.9 QG1 VAL 107 4.0 QG2 VAL 108 3.7 HA THR 118 4.9 QD1 ILE 119 4.0 Peak 2 (6.75, 6.75, 114.38 ppm): 1 diagonal assignment: * HZ2 TRP 27 - HZ2 TRP 27 (1.00) kept Peak 3 (7.49, 7.49, 115.54 ppm): 1 diagonal assignment: * HZ2 TRP 49 - HZ2 TRP 49 (1.00) kept Peak 4 (7.61, 7.61, 114.70 ppm): 2 diagonal assignments: * HZ2 TRP 87 - HZ2 TRP 87 (1.00) kept HN ILE 56 - HN ILE 56 (0.01) kept Peak 5 (7.18, 7.18, 125.21 ppm): 1 diagonal assignment: * HH2 TRP 49 - HH2 TRP 49 (1.00) kept Peak 6 (7.23, 7.23, 124.80 ppm): 1 diagonal assignment: * HH2 TRP 87 - HH2 TRP 87 (1.00) kept Peak 7 (7.71, 7.71, 120.66 ppm): 1 diagonal assignment: * HE3 TRP 87 - HE3 TRP 87 (1.00) kept Peak 8 (6.38, 6.38, 129.17 ppm): 1 diagonal assignment: * HZ PHE 45 - HZ PHE 45 (1.00) kept Peak 9 (6.69, 6.69, 132.41 ppm): 1 diagonal assignment: * QD PHE 72 - QD PHE 72 (1.00) kept Peak 10 (6.68, 6.68, 130.18 ppm): 1 diagonal assignment: * QE PHE 45 - QE PHE 45 (1.00) kept Peak 11 (6.71, 6.71, 127.90 ppm): 1 diagonal assignment: * HZ PHE 72 - HZ PHE 72 (1.00) kept Peak 12 (6.88, 6.88, 128.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (7.26, 7.26, 128.86 ppm): 1 diagonal assignment: * QE PHE 59 - QE PHE 59 (1.00) kept Peak 14 (7.75, 7.75, 128.42 ppm): 1 diagonal assignment: * HD1 TRP 87 - HD1 TRP 87 (1.00) kept Peak 15 (7.19, 7.19, 127.61 ppm): 1 diagonal assignment: * HD1 TRP 27 - HD1 TRP 27 (1.00) kept Peak 16 (7.35, 7.35, 128.88 ppm): 1 diagonal assignment: * HD1 TRP 49 - HD1 TRP 49 (1.00) kept Peak 17 (7.63, 7.63, 131.92 ppm): 1 diagonal assignment: * QE PHE 60 - QE PHE 60 (1.00) kept Peak 18 (7.02, 7.02, 132.19 ppm): 1 diagonal assignment: * QD PHE 95 - QD PHE 95 (1.00) kept Peak 19 (6.86, 6.86, 131.77 ppm): 1 diagonal assignment: * QD PHE 45 - QD PHE 45 (1.00) kept Peak 20 (6.85, 6.85, 130.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (6.99, 6.99, 130.46 ppm): 1 diagonal assignment: * QE PHE 72 - QE PHE 72 (1.00) kept Peak 22 (8.33, 8.33, 138.33 ppm): 1 diagonal assignment: * HE1 HIS 122 - HE1 HIS 122 (1.00) kept Peak 23 (8.58, 8.58, 136.90 ppm): 1 diagonal assignment: * HE1 HIS 22 - HE1 HIS 22 (1.00) kept Peak 24 (6.83, 6.83, 120.22 ppm): 1 diagonal assignment: * HD2 HIS 122 - HD2 HIS 122 (1.00) kept Peak 25 (7.11, 7.11, 121.95 ppm): 1 diagonal assignment: * HE3 TRP 49 - HE3 TRP 49 (1.00) kept Peak 26 (7.36, 7.36, 120.68 ppm): 1 diagonal assignment: * HD2 HIS 22 - HD2 HIS 22 (1.00) kept Peak 27 (7.12, 7.12, 119.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (7.17, 7.17, 120.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (7.31, 7.32, 120.14 ppm): 1 diagonal assignment: * HE3 TRP 27 - HE3 TRP 27 (0.76) kept Peak 30 (7.13, 7.13, 131.79 ppm): 1 diagonal assignment: * QD PHE 97 - QD PHE 97 (1.00) kept Peak 31 (7.32, 7.32, 132.31 ppm): 1 diagonal assignment: * QD PHE 55 - QD PHE 55 (1.00) kept Peak 32 (7.29, 7.29, 132.36 ppm): 1 diagonal assignment: * QD PHE 60 - QD PHE 60 (1.00) kept Peak 33 (7.33, 7.33, 130.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (7.39, 7.39, 131.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (7.38, 7.41, 131.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (6.31, 6.31, 122.21 ppm): 1 diagonal assignment: * HH2 TRP 27 - HH2 TRP 27 (1.00) kept Peak 37 (3.92, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.93, residual support = 70.0: T HA PHE 60 - QD PHE 60 2.74 +/- 0.30 99.872% * 98.1735% (0.87 3.93 70.02) = 100.000% kept HB THR 94 - QD PHE 60 9.61 +/- 0.42 0.067% * 0.2805% (0.49 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 11.08 +/- 0.40 0.026% * 0.3727% (0.65 0.02 0.02) = 0.000% T QB SER 117 - QD PHE 60 13.25 +/- 0.24 0.009% * 0.5167% (0.90 0.02 0.02) = 0.000% T QB SER 48 - QD PHE 60 12.28 +/- 0.49 0.014% * 0.2163% (0.38 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 14.62 +/- 0.25 0.005% * 0.3262% (0.57 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 60 13.74 +/- 0.26 0.008% * 0.1140% (0.20 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.19, 7.19, 131.79 ppm): 1 diagonal assignment: * QD PHE 59 - QD PHE 59 (1.00) kept Peak 40 (6.35, 6.35, 121.95 ppm): 1 diagonal assignment: * HZ3 TRP 27 - HZ3 TRP 27 (1.00) kept Peak 43 (7.13, 7.13, 121.44 ppm): 1 diagonal assignment: * HZ3 TRP 87 - HZ3 TRP 87 (1.00) kept Peak 44 (7.70, 7.13, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 1.0, residual support = 65.7: O HE3 TRP 87 - HZ3 TRP 87 2.49 +/- 0.00 99.867% * 92.9101% (0.69 1.00 65.66) = 99.998% kept HN TRP 87 - HZ3 TRP 87 7.58 +/- 0.09 0.127% * 1.6408% (0.61 0.02 65.66) = 0.002% HN ALA 91 - HZ3 TRP 87 13.14 +/- 0.56 0.005% * 0.8349% (0.31 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 18.43 +/- 1.58 0.001% * 1.5315% (0.57 0.02 0.02) = 0.000% HN GLN 17 - HZ3 TRP 87 20.24 +/- 0.70 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HZ3 TRP 87 18.12 +/- 0.40 0.001% * 1.0153% (0.38 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 45 (7.33, 7.33, 131.79 ppm): 1 diagonal assignment: * QE PHE 95 - QE PHE 95 (1.00) kept Peak 46 (4.73, 8.58, 136.90 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: HA PRO 68 - HE1 HIS 22 20.52 +/- 1.75 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 4.45 A violated in 20 structures by 16.07 A, eliminated. Peak unassigned. Peak 47 (1.15, 8.58, 136.90 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 1.03, residual support = 5.19: QB ALA 20 - HE1 HIS 22 3.43 +/- 0.05 99.989% * 92.9321% (0.76 1.03 5.19) = 100.000% kept QG2 VAL 107 - HE1 HIS 22 18.51 +/- 1.02 0.004% * 2.2307% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - HE1 HIS 22 18.85 +/- 0.53 0.004% * 0.5880% (0.25 0.02 0.02) = 0.000% HG13 ILE 103 - HE1 HIS 22 22.75 +/- 1.11 0.001% * 1.2407% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HE1 HIS 22 23.59 +/- 1.00 0.001% * 0.6556% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 121 - HE1 HIS 22 29.46 +/- 0.88 0.000% * 2.3529% (1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.336, support = 4.21, residual support = 34.9: HN ASN 28 - HD1 TRP 27 3.90 +/- 0.16 93.686% * 32.5604% (0.25 4.47 39.50) = 88.293% kept HN GLU- 25 - HD1 TRP 27 6.19 +/- 0.30 6.055% * 66.7764% (0.99 2.31 0.27) = 11.702% kept HN ASP- 44 - HD1 TRP 27 10.83 +/- 0.86 0.253% * 0.5730% (0.98 0.02 0.02) = 0.004% HN ALA 110 - HD1 TRP 27 19.81 +/- 0.69 0.006% * 0.0902% (0.15 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 49 (10.20, 7.19, 127.61 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 1.72, residual support = 95.0: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.92 1.72 95.03) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 50 (6.35, 7.32, 120.14 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 1.23, residual support = 95.0: O HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 99.997% * 99.7485% (0.89 1.23 95.03) = 100.000% kept HZ3 TRP 27 - HN LEU 67 14.20 +/- 0.34 0.003% * 0.2515% (0.14 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 51 (4.49, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.957, support = 3.46, residual support = 95.0: HA TRP 27 - HE3 TRP 27 2.15 +/- 0.17 99.997% * 98.2495% (0.96 3.46 95.03) = 100.000% kept HA ALA 91 - HE3 TRP 27 17.68 +/- 0.63 0.000% * 0.5833% (0.98 0.02 0.02) = 0.000% HA VAL 107 - HE3 TRP 27 17.70 +/- 0.41 0.000% * 0.5433% (0.91 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 67 16.83 +/- 0.49 0.000% * 0.0845% (0.14 0.02 0.02) = 0.000% HA TRP 27 - HN LEU 67 17.69 +/- 0.31 0.000% * 0.0884% (0.15 0.02 0.02) = 0.000% HA ALA 110 - HE3 TRP 27 18.81 +/- 0.48 0.000% * 0.0908% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HE3 TRP 27 22.10 +/- 0.48 0.000% * 0.2209% (0.37 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 67 17.21 +/- 0.34 0.000% * 0.0141% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 67 23.99 +/- 0.50 0.000% * 0.0908% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 67 20.88 +/- 0.22 0.000% * 0.0344% (0.06 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 52 (3.02, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.174, support = 4.09, residual support = 95.0: O HB3 TRP 27 - HE3 TRP 27 3.12 +/- 0.15 99.858% * 91.2634% (0.17 4.09 95.03) = 99.999% kept QE LYS+ 99 - HE3 TRP 27 13.65 +/- 0.38 0.015% * 2.1267% (0.83 0.02 0.02) = 0.000% QE LYS+ 99 - HN LEU 67 10.68 +/- 0.49 0.066% * 0.3309% (0.13 0.02 0.02) = 0.000% QE LYS+ 102 - HE3 TRP 27 15.69 +/- 0.81 0.007% * 2.4572% (0.96 0.02 0.02) = 0.000% QE LYS+ 38 - HE3 TRP 27 16.28 +/- 0.48 0.005% * 2.5236% (0.98 0.02 0.02) = 0.000% HB2 PHE 97 - HE3 TRP 27 13.45 +/- 0.27 0.016% * 0.3928% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HN LEU 67 12.45 +/- 0.59 0.027% * 0.0611% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 67 18.50 +/- 0.77 0.002% * 0.3927% (0.15 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 67 19.75 +/- 0.84 0.002% * 0.3823% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 67 18.65 +/- 0.33 0.002% * 0.0694% (0.03 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 53 (0.76, 7.32, 120.14 ppm): 16 chemical-shift based assignments, quality = 0.781, support = 1.65, residual support = 10.0: QG1 VAL 43 - HE3 TRP 27 4.26 +/- 0.51 32.945% * 64.3324% (0.99 1.50 7.61) = 69.795% kept QD2 LEU 73 - HE3 TRP 27 4.18 +/- 0.34 27.694% * 27.7602% (0.28 2.33 17.07) = 25.317% kept HG LEU 31 - HE3 TRP 27 4.12 +/- 0.52 35.062% * 4.1807% (0.41 0.24 8.44) = 4.827% kept QG1 VAL 41 - HE3 TRP 27 7.34 +/- 0.29 0.955% * 0.8114% (0.94 0.02 0.02) = 0.026% QD1 ILE 19 - HE3 TRP 27 6.81 +/- 0.22 1.498% * 0.4175% (0.48 0.02 0.02) = 0.021% QG2 VAL 18 - HE3 TRP 27 9.42 +/- 0.54 0.226% * 0.7918% (0.91 0.02 0.02) = 0.006% QG2 VAL 18 - HN LEU 67 7.45 +/- 0.81 1.064% * 0.1232% (0.14 0.02 0.02) = 0.004% QG2 THR 46 - HE3 TRP 27 10.49 +/- 0.57 0.117% * 0.7165% (0.83 0.02 0.02) = 0.003% QG1 VAL 43 - HN LEU 67 11.08 +/- 0.53 0.084% * 0.1335% (0.15 0.02 0.02) = 0.000% QG1 VAL 41 - HN LEU 67 11.31 +/- 0.35 0.071% * 0.1263% (0.15 0.02 0.02) = 0.000% QD2 LEU 73 - HN LEU 67 9.68 +/- 0.23 0.177% * 0.0371% (0.04 0.02 0.02) = 0.000% QD2 LEU 104 - HE3 TRP 27 13.89 +/- 0.74 0.022% * 0.2926% (0.34 0.02 0.02) = 0.000% QD1 ILE 19 - HN LEU 67 12.39 +/- 0.30 0.040% * 0.0650% (0.08 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 67 14.66 +/- 0.58 0.015% * 0.1115% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 67 13.54 +/- 0.71 0.025% * 0.0455% (0.05 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 67 17.33 +/- 1.12 0.006% * 0.0549% (0.06 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 54 (0.60, 7.32, 120.14 ppm): 14 chemical-shift based assignments, quality = 0.372, support = 5.34, residual support = 17.1: QD1 LEU 73 - HE3 TRP 27 1.83 +/- 0.08 99.795% * 95.5482% (0.37 5.34 17.07) = 99.999% kept QD2 LEU 80 - HE3 TRP 27 6.34 +/- 0.63 0.076% * 0.7293% (0.76 0.02 3.50) = 0.001% QG1 VAL 83 - HE3 TRP 27 6.49 +/- 0.55 0.062% * 0.8558% (0.89 0.02 5.60) = 0.001% QD1 LEU 63 - HN LEU 67 6.52 +/- 0.33 0.053% * 0.0557% (0.06 0.02 0.02) = 0.000% QG2 ILE 89 - HE3 TRP 27 10.00 +/- 0.54 0.004% * 0.2653% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HE3 TRP 27 11.49 +/- 0.46 0.002% * 0.3581% (0.37 0.02 0.02) = 0.000% QD1 LEU 104 - HE3 TRP 27 13.78 +/- 0.74 0.001% * 0.9027% (0.94 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 67 10.64 +/- 0.49 0.003% * 0.1078% (0.11 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 67 11.46 +/- 0.67 0.002% * 0.1405% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 17.34 +/- 0.46 0.000% * 0.6929% (0.72 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 67 12.00 +/- 0.22 0.001% * 0.0557% (0.06 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 67 18.41 +/- 0.63 0.000% * 0.1135% (0.12 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 67 19.24 +/- 0.61 0.000% * 0.1332% (0.14 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 67 16.05 +/- 0.41 0.000% * 0.0413% (0.04 0.02 0.02) = 0.000% Distance limit 4.05 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 = 0.709, support = 0.0197, residual support = 0.0197: QG2 VAL 75 - HE3 TRP 27 4.05 +/- 0.37 93.142% * 48.6244% (0.72 0.02 0.02) = 98.515% kept QG2 VAL 42 - HN LEU 67 6.58 +/- 0.36 5.910% * 5.8989% (0.09 0.02 0.02) = 0.758% QG2 VAL 42 - HE3 TRP 27 9.23 +/- 0.59 0.865% * 37.9108% (0.56 0.02 0.02) = 0.713% QG2 VAL 75 - HN LEU 67 13.41 +/- 0.49 0.084% * 7.5659% (0.11 0.02 0.02) = 0.014% Distance limit 3.82 A violated in 10 structures by 0.31 A, eliminated. Peak unassigned. Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.5, residual support = 33.5: O T HB2 HIS 22 - HD2 HIS 22 3.74 +/- 0.08 99.993% * 99.3762% (0.92 2.50 33.46) = 100.000% kept HA LEU 63 - HD2 HIS 22 19.02 +/- 0.82 0.006% * 0.4533% (0.53 0.02 0.02) = 0.000% HA LYS+ 112 - HD2 HIS 22 23.75 +/- 1.15 0.002% * 0.1705% (0.20 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 57 (3.25, 7.36, 120.68 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.11, residual support = 33.5: O T HB3 HIS 22 - HD2 HIS 22 3.62 +/- 0.34 99.997% * 98.8658% (0.45 3.11 33.46) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 20.69 +/- 0.89 0.003% * 1.1342% (0.80 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 58 (2.79, 7.36, 120.68 ppm): 5 chemical-shift based assignments, quality = 0.903, support = 0.0199, residual support = 0.0199: QE LYS+ 74 - HD2 HIS 22 6.51 +/- 1.18 87.168% * 29.7119% (0.92 0.02 0.02) = 91.397% kept HB3 ASP- 78 - HD2 HIS 22 10.27 +/- 0.84 6.482% * 19.5221% (0.61 0.02 0.02) = 4.466% kept QB CYS 50 - HD2 HIS 22 11.45 +/- 0.89 3.548% * 28.8658% (0.90 0.02 0.02) = 3.614% kept HB2 PHE 72 - HD2 HIS 22 11.92 +/- 0.73 2.727% * 4.9662% (0.15 0.02 0.02) = 0.478% HB3 ASN 69 - HD2 HIS 22 22.08 +/- 0.70 0.075% * 16.9340% (0.53 0.02 0.02) = 0.045% Distance limit 4.49 A violated in 18 structures by 1.89 A, eliminated. Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 2.09, residual support = 5.19: T QB ALA 20 - HD2 HIS 22 3.27 +/- 0.29 99.969% * 90.9078% (0.28 2.09 5.19) = 100.000% kept QG2 VAL 107 - HD2 HIS 22 16.75 +/- 0.93 0.007% * 2.7197% (0.87 0.02 0.02) = 0.000% QG2 THR 94 - HD2 HIS 22 13.95 +/- 1.01 0.021% * 0.6205% (0.20 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 HIS 22 19.39 +/- 1.09 0.003% * 3.0258% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 121 - HD2 HIS 22 27.06 +/- 0.82 0.000% * 2.0282% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 112 - HD2 HIS 22 26.01 +/- 1.29 0.000% * 0.6980% (0.22 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 60 (4.74, 7.36, 120.68 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HA PRO 68 - HD2 HIS 22 19.39 +/- 1.72 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.44 A violated in 20 structures by 14.95 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 2.94, residual support = 6.3: HA CYS 21 - HD2 HIS 22 3.79 +/- 0.11 99.818% * 97.1820% (0.95 2.94 6.30) = 99.999% kept HA CYS 50 - HD2 HIS 22 14.11 +/- 1.03 0.042% * 0.6608% (0.95 0.02 0.02) = 0.000% HA ALA 47 - HD2 HIS 22 12.64 +/- 1.44 0.101% * 0.1942% (0.28 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 15.35 +/- 0.97 0.025% * 0.6986% (1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 19.11 +/- 1.16 0.007% * 0.6742% (0.97 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 23.15 +/- 1.02 0.002% * 0.4519% (0.65 0.02 0.02) = 0.000% HA VAL 108 - HD2 HIS 22 19.60 +/- 1.48 0.006% * 0.1382% (0.20 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 62 (4.13, 7.19, 127.61 ppm): 10 chemical-shift based assignments, quality = 0.978, support = 0.0196, residual support = 38.7: HA ASN 28 - HD1 TRP 27 4.70 +/- 0.28 93.270% * 16.2316% (1.00 0.02 39.50) = 97.987% kept HA THR 26 - HD1 TRP 27 7.90 +/- 0.21 4.267% * 4.5230% (0.28 0.02 20.07) = 1.249% HA LYS+ 81 - HD1 TRP 27 9.22 +/- 0.64 2.038% * 3.2194% (0.20 0.02 0.02) = 0.425% HA1 GLY 101 - HD1 TRP 27 13.84 +/- 2.41 0.219% * 12.4323% (0.76 0.02 0.02) = 0.176% HA ALA 34 - HD1 TRP 27 13.96 +/- 0.57 0.138% * 15.0170% (0.92 0.02 0.02) = 0.134% HA LEU 115 - HD1 TRP 27 20.97 +/- 0.44 0.013% * 16.1238% (0.99 0.02 0.02) = 0.013% HA GLU- 36 - HD1 TRP 27 17.04 +/- 0.72 0.041% * 2.2016% (0.14 0.02 0.02) = 0.006% HA ARG+ 54 - HD1 TRP 27 23.37 +/- 1.02 0.007% * 11.1744% (0.69 0.02 0.02) = 0.005% HA GLU- 114 - HD1 TRP 27 23.71 +/- 0.55 0.006% * 9.8669% (0.61 0.02 0.02) = 0.004% HA ALA 124 - HD1 TRP 27 28.44 +/- 0.95 0.002% * 9.2100% (0.57 0.02 0.02) = 0.001% Distance limit 4.13 A violated in 17 structures by 0.57 A, eliminated. Peak unassigned. Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.8, residual support = 25.7: HA VAL 24 - HD1 TRP 27 3.15 +/- 0.35 99.990% * 99.4903% (1.00 4.80 25.73) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 16.59 +/- 0.74 0.006% * 0.2856% (0.69 0.02 0.02) = 0.000% HA ALA 61 - HD1 TRP 27 19.12 +/- 0.74 0.002% * 0.0823% (0.20 0.02 0.02) = 0.000% HD2 PRO 68 - HD1 TRP 27 22.15 +/- 1.00 0.001% * 0.1418% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 64 (3.58, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.33, residual support = 95.0: O T HB2 TRP 27 - HD1 TRP 27 2.63 +/- 0.02 99.970% * 98.5445% (0.65 3.33 95.03) = 100.000% kept HA THR 77 - HD1 TRP 27 10.50 +/- 0.89 0.029% * 0.8644% (0.95 0.02 0.02) = 0.000% HD2 PRO 93 - HD1 TRP 27 18.51 +/- 0.73 0.001% * 0.5911% (0.65 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 65 (2.98, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.75, residual support = 95.0: O T HB3 TRP 27 - HD1 TRP 27 3.50 +/- 0.10 99.941% * 98.0667% (0.73 3.75 95.03) = 100.000% kept QE LYS+ 106 - HD1 TRP 27 14.23 +/- 1.81 0.035% * 0.7184% (1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HD1 TRP 27 15.25 +/- 0.37 0.015% * 0.5502% (0.76 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 16.57 +/- 0.67 0.009% * 0.6646% (0.92 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 66 (1.08, 7.19, 127.61 ppm): 6 chemical-shift based assignments, quality = 0.748, support = 2.92, residual support = 25.7: T QG2 VAL 24 - HD1 TRP 27 2.82 +/- 0.28 85.024% * 81.3078% (0.76 2.97 25.73) = 96.353% kept QG1 VAL 24 - HD1 TRP 27 4.30 +/- 0.76 14.972% * 17.4756% (0.31 1.58 25.73) = 3.647% kept T QG1 VAL 107 - HD1 TRP 27 16.38 +/- 0.36 0.002% * 0.4633% (0.65 0.02 0.02) = 0.000% HG LEU 63 - HD1 TRP 27 18.71 +/- 1.19 0.001% * 0.4344% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD1 TRP 27 25.64 +/- 0.80 0.000% * 0.1594% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 112 - HD1 TRP 27 26.25 +/- 1.30 0.000% * 0.1594% (0.22 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 67 (0.60, 7.19, 127.61 ppm): 7 chemical-shift based assignments, quality = 0.802, support = 3.53, residual support = 5.54: QG1 VAL 83 - HD1 TRP 27 2.43 +/- 0.44 95.240% * 60.0921% (0.80 3.57 5.60) = 97.349% kept QD2 LEU 80 - HD1 TRP 27 4.56 +/- 0.53 4.029% * 38.6481% (0.87 2.12 3.50) = 2.648% kept QD1 LEU 73 - HD1 TRP 27 5.97 +/- 0.16 0.666% * 0.2046% (0.49 0.02 17.07) = 0.002% QG2 ILE 89 - HD1 TRP 27 9.19 +/- 0.63 0.059% * 0.0832% (0.20 0.02 0.02) = 0.000% QD1 LEU 104 - HD1 TRP 27 15.62 +/- 0.77 0.002% * 0.4165% (0.99 0.02 0.02) = 0.000% QD1 LEU 63 - HD1 TRP 27 14.05 +/- 0.60 0.004% * 0.2046% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 19.26 +/- 0.45 0.001% * 0.3510% (0.84 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 68 (0.08, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 0.75, residual support = 5.59: QG2 VAL 83 - HD1 TRP 27 2.36 +/- 0.43 98.312% * 95.8516% (1.00 0.75 5.60) = 99.966% kept QD2 LEU 31 - HD1 TRP 27 5.70 +/- 0.83 1.624% * 1.8561% (0.73 0.02 8.44) = 0.032% QD1 ILE 89 - HD1 TRP 27 8.64 +/- 0.42 0.064% * 2.2923% (0.90 0.02 0.02) = 0.002% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 69 (6.73, 6.31, 122.21 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 1.09, residual support = 95.0: O T HZ2 TRP 27 - HH2 TRP 27 2.52 +/- 0.00 99.985% * 95.6459% (0.28 1.09 95.03) = 99.999% kept HZ PHE 72 - HH2 TRP 27 11.03 +/- 0.71 0.015% * 4.3541% (0.69 0.02 0.02) = 0.001% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 70 (6.75, 6.35, 121.95 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 1.82, residual support = 95.0: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.92 1.82 95.03) = 100.000% kept Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.32, 6.35, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 1.23, residual support = 95.0: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.943% * 95.7902% (1.00 1.23 95.03) = 99.999% kept HN THR 23 - HZ3 TRP 27 9.17 +/- 0.29 0.041% * 0.9437% (0.61 0.02 2.02) = 0.000% QE PHE 95 - HZ3 TRP 27 11.99 +/- 0.60 0.009% * 1.0065% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HZ3 TRP 27 13.67 +/- 0.59 0.004% * 0.3464% (0.22 0.02 0.02) = 0.000% HN LEU 67 - HZ3 TRP 27 14.20 +/- 0.34 0.003% * 0.3880% (0.25 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 20.36 +/- 0.77 0.000% * 1.5251% (0.98 0.02 0.02) = 0.000% Distance limit 4.51 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 = 1.3, residual support = 7.61: T QG1 VAL 43 - HH2 TRP 27 1.90 +/- 0.17 97.486% * 93.4851% (0.92 1.30 7.61) = 99.972% kept HG LEU 31 - HH2 TRP 27 4.24 +/- 0.76 1.132% * 1.0115% (0.65 0.02 8.44) = 0.013% QG1 VAL 41 - HH2 TRP 27 4.88 +/- 0.33 0.482% * 1.5601% (1.00 0.02 0.02) = 0.008% QD2 LEU 73 - HH2 TRP 27 4.82 +/- 0.88 0.878% * 0.7611% (0.49 0.02 17.07) = 0.007% QG2 VAL 18 - HH2 TRP 27 10.10 +/- 0.63 0.005% * 1.1354% (0.73 0.02 0.02) = 0.000% QD1 ILE 19 - HH2 TRP 27 9.39 +/- 0.28 0.008% * 0.4347% (0.28 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 27 11.44 +/- 0.63 0.002% * 0.9484% (0.61 0.02 0.02) = 0.000% QD2 LEU 104 - HH2 TRP 27 10.43 +/- 0.71 0.006% * 0.2738% (0.18 0.02 0.02) = 0.000% QD1 ILE 56 - HH2 TRP 27 14.91 +/- 0.37 0.000% * 0.3899% (0.25 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 73 (0.76, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.855, support = 2.47, residual support = 8.8: T QG1 VAL 43 - HZ3 TRP 27 2.64 +/- 0.53 60.937% * 58.8261% (0.92 2.66 7.61) = 82.482% kept QD2 LEU 73 - HZ3 TRP 27 3.31 +/- 0.67 26.301% * 20.0712% (0.49 1.72 17.07) = 12.147% kept HG LEU 31 - HZ3 TRP 27 4.02 +/- 0.88 11.862% * 19.6499% (0.65 1.27 8.44) = 5.363% kept QG1 VAL 41 - HZ3 TRP 27 5.62 +/- 0.34 0.689% * 0.4779% (1.00 0.02 0.02) = 0.008% QD1 ILE 19 - HZ3 TRP 27 7.38 +/- 0.27 0.135% * 0.1332% (0.28 0.02 0.02) = 0.000% QG2 VAL 18 - HZ3 TRP 27 8.89 +/- 0.61 0.050% * 0.3478% (0.73 0.02 0.02) = 0.000% QG2 THR 46 - HZ3 TRP 27 10.84 +/- 0.67 0.018% * 0.2905% (0.61 0.02 0.02) = 0.000% QD2 LEU 104 - HZ3 TRP 27 12.01 +/- 0.74 0.006% * 0.0839% (0.18 0.02 0.02) = 0.000% QD1 ILE 56 - HZ3 TRP 27 15.47 +/- 0.45 0.002% * 0.1194% (0.25 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.58, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 2.83, residual support = 17.1: T QD1 LEU 73 - HZ3 TRP 27 1.86 +/- 0.09 95.720% * 97.1521% (0.90 2.83 17.07) = 99.990% kept QG2 VAL 41 - HZ3 TRP 27 3.27 +/- 0.33 3.951% * 0.2129% (0.28 0.02 0.02) = 0.009% QD2 LEU 98 - HZ3 TRP 27 5.22 +/- 0.67 0.243% * 0.1181% (0.15 0.02 0.02) = 0.000% QD1 LEU 80 - HZ3 TRP 27 7.42 +/- 1.76 0.059% * 0.1181% (0.15 0.02 3.50) = 0.000% QD2 LEU 80 - HZ3 TRP 27 8.13 +/- 0.65 0.016% * 0.4028% (0.53 0.02 3.50) = 0.000% T QD1 LEU 63 - HZ3 TRP 27 9.88 +/- 0.44 0.005% * 0.6867% (0.90 0.02 0.02) = 0.000% QD2 LEU 63 - HZ3 TRP 27 10.85 +/- 0.81 0.003% * 0.6395% (0.84 0.02 0.02) = 0.000% T QD1 LEU 104 - HZ3 TRP 27 11.77 +/- 0.75 0.002% * 0.2363% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 15.88 +/- 0.54 0.000% * 0.4335% (0.57 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 75 (0.08, 6.35, 121.95 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 1.5, residual support = 8.44: T QD2 LEU 31 - HZ3 TRP 27 2.26 +/- 0.41 99.567% * 96.8493% (0.76 1.50 8.44) = 99.993% kept QG2 VAL 83 - HZ3 TRP 27 6.46 +/- 0.46 0.378% * 1.6854% (1.00 0.02 5.60) = 0.007% QD1 ILE 89 - HZ3 TRP 27 8.68 +/- 0.46 0.056% * 1.4652% (0.87 0.02 0.02) = 0.001% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.08, 6.31, 122.21 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 1.63, residual support = 8.44: QD2 LEU 31 - HH2 TRP 27 2.43 +/- 0.41 99.004% * 97.0970% (0.76 1.63 8.44) = 99.984% kept QG2 VAL 83 - HH2 TRP 27 5.97 +/- 0.44 0.810% * 1.5530% (1.00 0.02 5.60) = 0.013% QD1 ILE 89 - HH2 TRP 27 7.52 +/- 0.33 0.186% * 1.3501% (0.87 0.02 0.02) = 0.003% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 77 (0.58, 6.31, 122.21 ppm): 8 chemical-shift based assignments, quality = 0.986, support = 1.92, residual support = 16.9: QD1 LEU 73 - HH2 TRP 27 3.80 +/- 0.24 10.526% * 96.0513% (1.00 1.94 17.07) = 98.819% kept QG2 VAL 41 - HH2 TRP 27 2.51 +/- 0.30 89.194% * 0.1341% (0.14 0.02 0.02) = 1.169% QD2 LEU 80 - HH2 TRP 27 8.87 +/- 0.62 0.057% * 0.7573% (0.76 0.02 3.50) = 0.004% QD1 LEU 63 - HH2 TRP 27 9.51 +/- 0.46 0.036% * 0.9887% (1.00 0.02 0.02) = 0.003% QG1 VAL 83 - HH2 TRP 27 7.64 +/- 0.53 0.143% * 0.1529% (0.15 0.02 5.60) = 0.002% QD2 LEU 63 - HH2 TRP 27 10.46 +/- 0.82 0.020% * 0.6010% (0.61 0.02 0.02) = 0.001% QD1 LEU 104 - HH2 TRP 27 10.50 +/- 0.76 0.022% * 0.5213% (0.53 0.02 0.02) = 0.001% QD2 LEU 115 - HH2 TRP 27 15.28 +/- 0.52 0.002% * 0.7934% (0.80 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 78 (6.31, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.09, residual support = 95.0: O T HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.99 1.09 95.03) = 100.000% kept Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 79 (7.62, 6.75, 114.38 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 0.75, residual support = 6.24: HZ2 TRP 87 - HZ2 TRP 27 2.52 +/- 0.42 99.358% * 94.8916% (0.98 0.75 6.24) = 99.985% kept HD21 ASN 28 - HZ2 TRP 27 6.33 +/- 0.34 0.625% * 2.2393% (0.87 0.02 39.50) = 0.015% QE PHE 60 - HZ2 TRP 27 12.12 +/- 0.99 0.015% * 1.7733% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HZ2 TRP 27 16.44 +/- 0.50 0.002% * 0.6437% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HZ2 TRP 27 19.54 +/- 0.69 0.001% * 0.4521% (0.18 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 80 (10.20, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.2, residual support = 95.0: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.90 1.20 95.03) = 100.000% kept Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 81 (10.57, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.0, residual support = 6.24: HE1 TRP 87 - HZ2 TRP 27 3.39 +/- 0.43 100.000% *100.0000% (0.92 2.00 6.24) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.618, support = 2.87, residual support = 8.18: T QD2 LEU 31 - HZ2 TRP 27 3.55 +/- 0.49 55.325% * 63.0491% (0.49 3.68 8.44) = 67.877% kept T QG2 VAL 43 - HZ2 TRP 27 3.88 +/- 0.97 44.675% * 36.9509% (0.90 1.17 7.61) = 32.123% kept Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.08, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 1.98, residual support = 12.3: T QD1 ILE 89 - QD PHE 45 2.67 +/- 0.15 98.258% * 98.0957% (0.90 1.98 12.34) = 99.980% kept QG2 VAL 83 - QD PHE 45 5.43 +/- 0.53 1.631% * 1.1032% (1.00 0.02 0.58) = 0.019% QD2 LEU 31 - QD PHE 45 8.31 +/- 0.29 0.111% * 0.8011% (0.73 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.09, 6.68, 130.18 ppm): 3 chemical-shift based assignments, quality = 0.968, support = 3.01, residual support = 10.3: QD1 ILE 89 - QE PHE 45 2.80 +/- 0.14 73.522% * 63.2606% (0.97 3.25 12.34) = 82.983% kept QG2 VAL 83 - QE PHE 45 3.48 +/- 0.58 26.132% * 36.4946% (0.98 1.84 0.58) = 17.015% kept QD2 LEU 31 - QE PHE 45 6.90 +/- 0.32 0.346% * 0.2449% (0.61 0.02 0.02) = 0.002% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 85 (0.44, 6.86, 131.77 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 18.0: T QG1 VAL 75 - QD PHE 45 2.11 +/- 0.15 99.990% * 99.3501% (1.00 2.96 18.03) = 100.000% kept QD1 LEU 115 - QD PHE 45 9.86 +/- 0.40 0.010% * 0.6499% (0.97 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 86 (1.00, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 2.0, residual support = 18.0: T HB VAL 75 - QD PHE 45 3.34 +/- 0.22 98.890% * 97.4515% (0.99 2.00 18.03) = 99.995% kept HG3 LYS+ 74 - QD PHE 45 8.27 +/- 0.41 0.450% * 0.3690% (0.38 0.02 0.02) = 0.002% QG2 ILE 103 - QD PHE 45 8.83 +/- 0.24 0.309% * 0.4786% (0.49 0.02 0.02) = 0.002% QD2 LEU 40 - QD PHE 45 9.88 +/- 0.31 0.158% * 0.6361% (0.65 0.02 0.02) = 0.001% QD1 LEU 67 - QD PHE 45 10.74 +/- 0.69 0.100% * 0.5964% (0.61 0.02 0.02) = 0.001% QD1 ILE 119 - QD PHE 45 11.60 +/- 0.33 0.060% * 0.3354% (0.34 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 45 12.77 +/- 0.38 0.034% * 0.1331% (0.14 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.32, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 2.62, residual support = 10.3: T QG2 THR 77 - QD PHE 45 2.74 +/- 0.26 95.591% * 94.6711% (0.65 2.62 10.33) = 99.981% kept HB3 LEU 80 - QD PHE 45 5.59 +/- 0.79 2.446% * 0.4200% (0.38 0.02 0.02) = 0.011% T HB3 ASP- 44 - QD PHE 45 5.56 +/- 0.17 1.601% * 0.2214% (0.20 0.02 12.88) = 0.004% QB ALA 88 - QD PHE 45 7.31 +/- 0.29 0.291% * 1.0799% (0.97 0.02 0.02) = 0.003% HB2 LEU 63 - QD PHE 45 10.24 +/- 0.49 0.041% * 0.3111% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD PHE 45 12.53 +/- 0.48 0.012% * 0.6787% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 45 12.35 +/- 0.62 0.013% * 0.5887% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 15.68 +/- 0.31 0.003% * 0.9706% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 19.65 +/- 0.42 0.001% * 1.0585% (0.95 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.766, support = 0.75, residual support = 26.2: QG2 THR 94 - QD PHE 45 3.78 +/- 0.18 83.637% * 67.1270% (0.80 0.75 27.19) = 93.040% kept HG12 ILE 89 - QD PHE 45 5.00 +/- 0.21 16.222% * 25.8744% (0.31 0.75 12.34) = 6.956% kept HB3 LEU 71 - QD PHE 45 13.44 +/- 0.52 0.045% * 2.2157% (0.99 0.02 0.02) = 0.002% HG3 LYS+ 111 - QD PHE 45 12.66 +/- 0.51 0.061% * 0.8390% (0.38 0.02 0.02) = 0.001% HD2 LYS+ 112 - QD PHE 45 15.70 +/- 0.94 0.019% * 2.2355% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - QD PHE 45 15.83 +/- 0.36 0.016% * 1.7084% (0.76 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 89 (0.45, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.31, residual support = 18.0: T QG1 VAL 75 - QE PHE 45 2.13 +/- 0.34 99.993% * 99.3041% (0.90 2.31 18.03) = 100.000% kept QD1 LEU 115 - QE PHE 45 11.43 +/- 0.42 0.007% * 0.6959% (0.73 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 90 (1.75, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.593, support = 0.706, residual support = 11.6: HB ILE 89 - QE PHE 45 3.26 +/- 0.39 20.561% * 94.4406% (0.61 0.75 12.34) = 94.009% kept HB VAL 43 - QE PHE 45 2.47 +/- 0.33 79.328% * 1.5584% (0.38 0.02 0.02) = 5.985% kept QD LYS+ 81 - QE PHE 45 8.20 +/- 0.68 0.083% * 1.2816% (0.31 0.02 0.02) = 0.005% QG1 ILE 56 - QE PHE 45 10.03 +/- 0.27 0.021% * 0.6407% (0.15 0.02 0.02) = 0.001% HB3 LYS+ 99 - QE PHE 45 12.99 +/- 0.39 0.004% * 0.9244% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 99 - QE PHE 45 13.84 +/- 0.30 0.003% * 1.1545% (0.28 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 91 (1.95, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.0, residual support = 9.81: HB3 MET 96 - QE PHE 45 2.96 +/- 0.42 99.928% * 93.6219% (0.45 2.00 9.81) = 99.999% kept HB VAL 18 - QE PHE 45 11.43 +/- 0.80 0.039% * 1.4344% (0.69 0.02 0.02) = 0.001% HB2 LEU 40 - QE PHE 45 13.65 +/- 0.51 0.014% * 1.7442% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - QE PHE 45 13.71 +/- 0.45 0.012% * 0.8585% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 54 - QE PHE 45 16.38 +/- 0.26 0.004% * 1.9277% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - QE PHE 45 19.11 +/- 1.54 0.002% * 0.4133% (0.20 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 92 (2.24, 6.68, 130.18 ppm): 10 chemical-shift based assignments, quality = 0.222, support = 1.97, residual support = 9.79: T HB2 MET 96 - QE PHE 45 3.44 +/- 0.25 91.089% * 80.8186% (0.22 1.97 9.81) = 99.875% kept QG GLN 90 - QE PHE 45 5.83 +/- 1.36 7.761% * 0.8185% (0.22 0.02 0.02) = 0.086% HB3 ASP- 76 - QE PHE 45 7.79 +/- 0.35 0.795% * 2.6697% (0.73 0.02 0.02) = 0.029% HG3 MET 92 - QE PHE 45 11.69 +/- 0.80 0.074% * 3.5481% (0.97 0.02 0.02) = 0.004% HB2 ASP- 105 - QE PHE 45 11.66 +/- 0.36 0.062% * 3.3938% (0.92 0.02 0.02) = 0.003% HB2 GLU- 29 - QE PHE 45 13.20 +/- 0.62 0.032% * 3.2972% (0.90 0.02 0.02) = 0.001% T HB3 PHE 72 - QE PHE 45 10.22 +/- 0.78 0.156% * 0.6439% (0.18 0.02 0.02) = 0.001% HG12 ILE 119 - QE PHE 45 14.93 +/- 0.62 0.015% * 1.9343% (0.53 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 45 16.22 +/- 0.64 0.009% * 2.3784% (0.65 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 45 17.03 +/- 1.31 0.008% * 0.4976% (0.14 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 93 (6.37, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 1.0, residual support = 77.3: O T HZ PHE 45 - QE PHE 45 2.18 +/- 0.00 99.860% * 97.4552% (0.53 1.00 77.28) = 99.996% kept HZ3 TRP 27 - QE PHE 45 6.64 +/- 0.46 0.140% * 2.5448% (0.69 0.02 0.02) = 0.004% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.84, 6.68, 130.18 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.22, residual support = 77.3: O QD PHE 45 - QE PHE 45 2.23 +/- 0.00 99.998% * 98.1516% (0.65 3.22 77.28) = 100.000% kept HD2 HIS 122 - QE PHE 45 13.90 +/- 0.51 0.002% * 0.8449% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 19.86 +/- 0.84 0.000% * 0.8172% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - QE PHE 45 18.33 +/- 0.82 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.94, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 9.81: HB3 MET 96 - QD PHE 45 3.69 +/- 0.33 99.681% * 96.5080% (0.80 2.00 9.81) = 99.998% kept HB VAL 18 - QD PHE 45 10.73 +/- 0.75 0.193% * 0.4111% (0.34 0.02 0.02) = 0.001% HB2 LEU 40 - QD PHE 45 14.27 +/- 0.56 0.033% * 1.2052% (1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD PHE 45 14.17 +/- 0.26 0.035% * 0.7310% (0.61 0.02 0.02) = 0.000% HB2 LEU 67 - QD PHE 45 13.33 +/- 0.46 0.051% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 19.31 +/- 1.52 0.006% * 0.5867% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - QD PHE 45 27.31 +/- 2.54 0.001% * 0.3720% (0.31 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.87, support = 1.95, residual support = 9.32: HB2 MET 96 - QD PHE 45 4.53 +/- 0.09 89.383% * 63.5330% (0.87 2.00 9.81) = 95.013% kept HB3 ASP- 76 - QD PHE 45 6.74 +/- 0.33 8.752% * 33.9889% (0.92 1.01 0.02) = 4.977% kept HG3 MET 92 - QD PHE 45 9.87 +/- 0.83 1.067% * 0.2498% (0.34 0.02 0.02) = 0.004% HB2 ASP- 105 - QD PHE 45 11.47 +/- 0.29 0.345% * 0.5319% (0.73 0.02 0.02) = 0.003% HB VAL 70 - QD PHE 45 13.31 +/- 0.44 0.144% * 0.3284% (0.45 0.02 0.02) = 0.001% QG GLN 17 - QD PHE 45 13.88 +/- 0.53 0.112% * 0.2749% (0.38 0.02 0.02) = 0.001% HG2 GLU- 100 - QD PHE 45 17.58 +/- 0.61 0.027% * 0.7068% (0.97 0.02 0.02) = 0.000% HB2 GLU- 25 - QD PHE 45 14.31 +/- 0.31 0.092% * 0.2036% (0.28 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 45 14.72 +/- 0.61 0.080% * 0.1826% (0.25 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 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 2.30 +/- 0.02 99.929% * 98.1650% (0.80 4.62 77.28) = 100.000% kept HB VAL 107 - QD PHE 45 8.30 +/- 0.26 0.046% * 0.1992% (0.38 0.02 0.02) = 0.000% HB3 ASP- 86 - QD PHE 45 9.81 +/- 0.44 0.018% * 0.4605% (0.87 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 12.75 +/- 0.49 0.004% * 0.4251% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 13.82 +/- 0.59 0.002% * 0.2380% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 16.21 +/- 0.55 0.001% * 0.5123% (0.97 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 98 (3.06, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.92, residual support = 77.3: O T HB2 PHE 45 - QD PHE 45 2.55 +/- 0.05 99.907% * 99.2002% (0.97 3.92 77.28) = 100.000% kept HB2 CYS 21 - QD PHE 45 8.32 +/- 0.42 0.087% * 0.2761% (0.53 0.02 0.02) = 0.000% QE LYS+ 111 - QD PHE 45 13.05 +/- 0.43 0.006% * 0.5237% (1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 99 (3.95, 6.86, 131.77 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 27.2: HB THR 94 - QD PHE 45 3.78 +/- 0.21 97.128% * 93.8952% (0.69 2.96 27.19) = 99.982% kept QB SER 85 - QD PHE 45 8.20 +/- 0.31 0.997% * 0.8745% (0.95 0.02 0.02) = 0.010% QB SER 48 - QD PHE 45 8.79 +/- 0.41 0.686% * 0.7403% (0.80 0.02 0.02) = 0.006% HA ALA 88 - QD PHE 45 8.50 +/- 0.28 0.815% * 0.1426% (0.15 0.02 0.02) = 0.001% HD2 PRO 52 - QD PHE 45 10.49 +/- 0.35 0.221% * 0.2853% (0.31 0.02 0.02) = 0.001% HA2 GLY 51 - QD PHE 45 13.57 +/- 0.15 0.047% * 0.4864% (0.53 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 15.74 +/- 0.37 0.019% * 0.8291% (0.90 0.02 0.02) = 0.000% QB SER 117 - QD PHE 45 14.17 +/- 0.35 0.037% * 0.2570% (0.28 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 45 17.80 +/- 0.33 0.009% * 0.8922% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 16.76 +/- 0.36 0.014% * 0.5607% (0.61 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 18.24 +/- 0.25 0.008% * 0.8745% (0.95 0.02 0.02) = 0.000% HA GLN 32 - QD PHE 45 16.02 +/- 0.48 0.018% * 0.1619% (0.18 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.31, 6.86, 131.77 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 3.8, residual support = 12.9: HA ASP- 44 - QD PHE 45 3.37 +/- 0.19 88.846% * 92.7644% (0.34 3.81 12.88) = 99.946% kept HB THR 77 - QD PHE 45 4.98 +/- 0.26 9.683% * 0.3974% (0.28 0.02 10.33) = 0.047% HA SER 85 - QD PHE 45 7.97 +/- 0.27 0.530% * 0.3974% (0.28 0.02 0.02) = 0.003% HA ASP- 86 - QD PHE 45 10.05 +/- 0.30 0.133% * 1.4011% (0.98 0.02 0.02) = 0.002% HA TRP 87 - QD PHE 45 7.61 +/- 0.30 0.714% * 0.2206% (0.15 0.02 0.02) = 0.002% HA ILE 103 - QD PHE 45 11.08 +/- 0.21 0.073% * 0.2829% (0.20 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 45 14.07 +/- 0.21 0.017% * 1.1940% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 45 19.90 +/- 1.18 0.002% * 1.4262% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 45 25.06 +/- 1.93 0.001% * 1.3795% (0.97 0.02 0.02) = 0.000% HA MET 11 - QD PHE 45 27.43 +/- 2.09 0.000% * 0.5365% (0.38 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 101 (4.88, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.62, residual support = 77.3: HA PHE 45 - QD PHE 45 3.15 +/- 0.04 99.155% * 96.5623% (0.25 4.62 77.28) = 99.996% kept HA MET 92 - QD PHE 45 7.90 +/- 0.97 0.770% * 0.4181% (0.25 0.02 0.02) = 0.003% HA VAL 41 - QD PHE 45 10.61 +/- 0.13 0.068% * 1.3427% (0.80 0.02 0.02) = 0.001% HA HIS 122 - QD PHE 45 15.75 +/- 0.42 0.006% * 1.6768% (1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 102 (8.76, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 4.92, residual support = 77.3: HN PHE 45 - QD PHE 45 2.01 +/- 0.12 99.206% * 98.5515% (0.45 4.92 77.28) = 99.997% kept HN ASP- 44 - QD PHE 45 4.56 +/- 0.13 0.783% * 0.4004% (0.45 0.02 12.88) = 0.003% HN ALA 110 - QD PHE 45 9.68 +/- 0.38 0.008% * 0.6134% (0.69 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 12.48 +/- 0.35 0.002% * 0.4347% (0.49 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.68, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 77.3: O QE PHE 45 - HZ PHE 45 2.18 +/- 0.00 99.994% * 97.6566% (0.98 1.00 77.28) = 100.000% kept QD PHE 72 - HZ PHE 45 11.08 +/- 0.37 0.006% * 1.7284% (0.87 0.02 0.02) = 0.000% HD22 ASN 69 - HZ PHE 45 20.19 +/- 0.95 0.000% * 0.6150% (0.31 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 104 (6.61, 7.35, 128.88 ppm): 3 chemical-shift based assignments, quality = 0.402, support = 4.45, residual support = 67.9: HN TRP 49 - HD1 TRP 49 1.78 +/- 0.07 97.500% * 35.7971% (0.38 4.51 70.95) = 95.620% kept HN CYS 50 - HD1 TRP 49 3.33 +/- 0.29 2.500% * 63.9465% (0.98 3.09 1.63) = 4.380% kept HN VAL 83 - HD1 TRP 49 16.36 +/- 0.62 0.000% * 0.2564% (0.61 0.02 0.02) = 0.000% Distance limit 3.61 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 = 1.77, residual support = 70.9: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.84 1.77 70.95) = 100.000% kept Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 107 (7.16, 7.49, 115.54 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 1.0, residual support = 70.9: O HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 99.999% * 98.0741% (0.41 1.00 70.95) = 100.000% kept QD PHE 97 - HZ2 TRP 49 17.69 +/- 0.50 0.001% * 0.7362% (0.15 0.02 0.02) = 0.000% HE21 GLN 30 - HZ2 TRP 49 24.70 +/- 1.62 0.000% * 1.1897% (0.25 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 108 (11.08, 7.49, 115.54 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.0, residual support = 70.9: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.53 1.00 70.95) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 109 (7.49, 7.18, 125.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 70.9: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 98.7227% (1.00 1.00 70.95) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 23.11 +/- 0.49 0.000% * 1.2773% (0.65 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 110 (0.08, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.898, support = 1.23, residual support = 7.58: QD1 ILE 89 - HZ PHE 45 3.63 +/- 0.30 32.172% * 74.8997% (0.84 1.74 12.34) = 59.597% kept QG2 VAL 83 - HZ PHE 45 3.14 +/- 0.47 67.282% * 24.2733% (0.99 0.47 0.58) = 40.392% kept QD2 LEU 31 - HZ PHE 45 7.31 +/- 0.46 0.545% * 0.8270% (0.80 0.02 0.02) = 0.011% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 111 (3.70, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.55, residual support = 70.9: O T HB2 TRP 49 - HD1 TRP 49 3.93 +/- 0.00 99.723% * 97.5426% (0.65 3.55 70.95) = 99.999% kept HA VAL 75 - HD1 TRP 49 13.05 +/- 0.49 0.076% * 0.4808% (0.57 0.02 0.02) = 0.000% HA2 GLY 109 - HD1 TRP 49 12.27 +/- 0.65 0.113% * 0.2361% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HD1 TRP 49 14.15 +/- 0.49 0.047% * 0.3808% (0.45 0.02 0.02) = 0.000% HD3 PRO 58 - HD1 TRP 49 14.80 +/- 0.21 0.035% * 0.2621% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 22.52 +/- 0.30 0.003% * 0.6167% (0.73 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 23.10 +/- 0.42 0.002% * 0.4808% (0.57 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 112 (3.15, 7.35, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 3.55, residual support = 70.9: O T HB3 TRP 49 - HD1 TRP 49 3.03 +/- 0.02 99.997% * 99.5460% (0.90 3.55 70.95) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 17.08 +/- 0.83 0.003% * 0.4540% (0.73 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 113 (0.38, 7.35, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.74, residual support = 17.1: QB ALA 47 - HD1 TRP 49 2.35 +/- 0.27 99.997% * 99.0185% (0.84 3.74 17.06) = 100.000% kept QG1 VAL 42 - HD1 TRP 49 16.05 +/- 0.43 0.001% * 0.4599% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HD1 TRP 49 16.29 +/- 0.66 0.001% * 0.2377% (0.38 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 16.74 +/- 0.50 0.001% * 0.2839% (0.45 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 118 (1.84, 7.49, 115.54 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 3.49: HB3 PRO 52 - HZ2 TRP 49 3.95 +/- 0.04 99.280% * 82.8881% (0.87 0.75 3.50) = 99.987% kept HG2 ARG+ 54 - HZ2 TRP 49 9.84 +/- 0.47 0.445% * 1.7504% (0.69 0.02 0.02) = 0.009% HB3 GLN 90 - HZ2 TRP 49 11.44 +/- 0.69 0.182% * 1.1424% (0.45 0.02 0.02) = 0.003% QB LYS+ 81 - HZ2 TRP 49 14.03 +/- 0.73 0.053% * 0.9564% (0.38 0.02 0.02) = 0.001% QB LYS+ 106 - HZ2 TRP 49 16.07 +/- 0.52 0.022% * 0.8692% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 49 20.83 +/- 0.73 0.005% * 1.6484% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HZ2 TRP 49 22.57 +/- 0.48 0.003% * 1.5455% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 49 23.31 +/- 0.58 0.002% * 1.8503% (0.73 0.02 0.02) = 0.000% T HG LEU 123 - HZ2 TRP 49 25.36 +/- 0.55 0.001% * 2.2103% (0.87 0.02 0.02) = 0.000% QB LYS+ 66 - HZ2 TRP 49 21.50 +/- 0.55 0.004% * 0.7085% (0.28 0.02 0.02) = 0.000% HB VAL 41 - HZ2 TRP 49 24.45 +/- 0.63 0.002% * 1.1424% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 49 27.12 +/- 0.50 0.001% * 1.3406% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 49 29.76 +/- 0.51 0.001% * 1.9474% (0.76 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 119 (0.38, 7.49, 115.54 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 2.17, residual support = 17.1: QB ALA 47 - HZ2 TRP 49 3.93 +/- 0.07 99.870% * 98.1287% (0.69 2.17 17.06) = 99.999% kept HG2 LYS+ 112 - HZ2 TRP 49 12.80 +/- 0.87 0.092% * 0.3281% (0.25 0.02 0.02) = 0.000% QG1 VAL 42 - HZ2 TRP 49 15.85 +/- 0.47 0.024% * 0.7450% (0.57 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 17.25 +/- 0.51 0.014% * 0.7981% (0.61 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.339, support = 0.746, residual support = 3.47: HG2 PRO 52 - HH2 TRP 49 3.11 +/- 0.49 91.835% * 73.0242% (0.34 0.75 3.50) = 99.401% kept HG2 MET 92 - HH2 TRP 49 5.57 +/- 0.97 8.137% * 4.9520% (0.87 0.02 0.02) = 0.597% QG GLU- 114 - HH2 TRP 49 13.63 +/- 0.67 0.017% * 4.5712% (0.80 0.02 0.02) = 0.001% HB2 GLU- 79 - HH2 TRP 49 17.52 +/- 0.79 0.004% * 4.1454% (0.73 0.02 0.02) = 0.000% HB2 ASP- 44 - HH2 TRP 49 16.16 +/- 0.80 0.006% * 0.9998% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HH2 TRP 49 27.31 +/- 0.62 0.000% * 1.4235% (0.25 0.02 0.02) = 0.000% QB MET 11 - HH2 TRP 49 36.56 +/- 2.12 0.000% * 3.9214% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HH2 TRP 49 27.50 +/- 1.21 0.000% * 0.8808% (0.15 0.02 0.02) = 0.000% HG3 GLU- 36 - HH2 TRP 49 37.46 +/- 0.60 0.000% * 4.9520% (0.87 0.02 0.02) = 0.000% HG3 GLU- 25 - HH2 TRP 49 31.10 +/- 0.70 0.000% * 1.1298% (0.20 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.02 A, kept. Peak 121 (1.84, 7.18, 125.21 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 3.5: HB3 PRO 52 - HH2 TRP 49 3.27 +/- 0.10 99.659% * 92.8146% (0.87 2.00 3.50) = 99.997% kept HG2 ARG+ 54 - HH2 TRP 49 8.71 +/- 0.46 0.305% * 0.7350% (0.69 0.02 0.02) = 0.002% HB3 GLN 90 - HH2 TRP 49 13.83 +/- 0.83 0.019% * 0.4797% (0.45 0.02 0.02) = 0.000% QB LYS+ 81 - HH2 TRP 49 16.24 +/- 0.73 0.007% * 0.4016% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HH2 TRP 49 17.34 +/- 0.45 0.005% * 0.3650% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HH2 TRP 49 21.81 +/- 0.65 0.001% * 0.6922% (0.65 0.02 0.02) = 0.000% HG LEU 123 - HH2 TRP 49 25.21 +/- 0.52 0.000% * 0.9281% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HH2 TRP 49 24.92 +/- 0.52 0.001% * 0.7770% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - HH2 TRP 49 24.26 +/- 0.44 0.001% * 0.6490% (0.61 0.02 0.02) = 0.000% QB LYS+ 66 - HH2 TRP 49 21.64 +/- 0.48 0.001% * 0.2975% (0.28 0.02 0.02) = 0.000% HB VAL 41 - HH2 TRP 49 26.01 +/- 0.58 0.000% * 0.4797% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HH2 TRP 49 30.21 +/- 0.48 0.000% * 0.8177% (0.76 0.02 0.02) = 0.000% QB LYS+ 33 - HH2 TRP 49 28.57 +/- 0.43 0.000% * 0.5629% (0.53 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.33, residual support = 19.0: O QB PHE 55 - QD PHE 55 2.14 +/- 0.00 99.563% * 94.2087% (0.25 2.33 18.96) = 99.991% kept HD2 ARG+ 54 - QD PHE 55 5.74 +/- 0.63 0.369% * 1.9707% (0.61 0.02 2.29) = 0.008% HB3 CYS 53 - QD PHE 55 8.19 +/- 0.66 0.038% * 1.7095% (0.53 0.02 0.02) = 0.001% HD3 PRO 93 - QD PHE 55 8.43 +/- 0.66 0.030% * 1.1083% (0.34 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 55 19.12 +/- 0.58 0.000% * 1.0028% (0.31 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 123 (4.46, 7.32, 132.31 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.54, residual support = 18.9: HA PHE 55 - QD PHE 55 3.00 +/- 0.38 95.403% * 95.8629% (0.84 1.54 18.96) = 99.926% kept HA ALA 110 - QD PHE 55 5.64 +/- 0.59 4.526% * 1.4870% (1.00 0.02 0.02) = 0.074% HA VAL 107 - QD PHE 55 11.49 +/- 0.49 0.042% * 0.5084% (0.34 0.02 0.02) = 0.000% HA GLN 90 - QD PHE 55 16.13 +/- 0.94 0.006% * 1.4383% (0.97 0.02 0.02) = 0.000% HA ALA 91 - QD PHE 55 13.64 +/- 1.08 0.018% * 0.3318% (0.22 0.02 0.02) = 0.000% HA VAL 42 - QD PHE 55 16.88 +/- 0.59 0.004% * 0.3716% (0.25 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 124 (1.43, 7.32, 132.31 ppm): 14 chemical-shift based assignments, quality = 0.779, support = 0.0198, residual support = 0.0198: QB ALA 110 - QD PHE 55 4.05 +/- 0.48 92.523% * 9.6679% (0.80 0.02 0.02) = 96.240% kept HB3 LEU 115 - QD PHE 55 6.53 +/- 0.58 6.490% * 3.7265% (0.31 0.02 0.02) = 2.602% kept QB ALA 61 - QD PHE 55 9.46 +/- 0.33 0.755% * 11.6520% (0.97 0.02 0.02) = 0.947% T QG LYS+ 66 - QD PHE 55 12.83 +/- 0.60 0.126% * 11.4213% (0.95 0.02 0.02) = 0.154% HB3 LEU 67 - QD PHE 55 18.33 +/- 0.53 0.013% * 12.0737% (1.00 0.02 0.02) = 0.017% HG LEU 73 - QD PHE 55 19.94 +/- 0.61 0.007% * 9.6679% (0.80 0.02 0.02) = 0.008% HD3 LYS+ 121 - QD PHE 55 16.12 +/- 1.21 0.026% * 2.3894% (0.20 0.02 0.02) = 0.007% HG LEU 80 - QD PHE 55 21.03 +/- 1.55 0.005% * 10.0848% (0.84 0.02 0.02) = 0.006% T HG LEU 67 - QD PHE 55 17.96 +/- 1.39 0.017% * 2.6880% (0.22 0.02 0.02) = 0.005% HB3 LYS+ 74 - QD PHE 55 17.18 +/- 0.65 0.018% * 2.1145% (0.18 0.02 0.02) = 0.004% HG12 ILE 19 - QD PHE 55 22.21 +/- 0.54 0.004% * 8.7673% (0.73 0.02 0.02) = 0.004% HG LEU 40 - QD PHE 55 20.04 +/- 0.79 0.008% * 3.7265% (0.31 0.02 0.02) = 0.003% HB2 LEU 80 - QD PHE 55 20.90 +/- 1.53 0.005% * 3.7265% (0.31 0.02 0.02) = 0.002% HG2 LYS+ 102 - QD PHE 55 25.54 +/- 1.29 0.002% * 8.2935% (0.69 0.02 0.02) = 0.002% Distance limit 3.92 A violated in 8 structures by 0.24 A, eliminated. Peak unassigned. Peak 125 (0.58, 7.32, 132.31 ppm): 7 chemical-shift based assignments, quality = 0.86, support = 0.0197, residual support = 0.0197: QD2 LEU 115 - QD PHE 55 5.50 +/- 0.37 94.419% * 17.2492% (0.87 0.02 0.02) = 94.689% kept QD1 LEU 63 - QD PHE 55 9.68 +/- 0.52 3.399% * 19.8413% (1.00 0.02 0.02) = 3.921% kept QD2 LEU 63 - QD PHE 55 10.94 +/- 1.08 1.893% * 10.4622% (0.53 0.02 0.02) = 1.151% QD1 LEU 73 - QD PHE 55 17.70 +/- 0.63 0.090% * 19.8413% (1.00 0.02 0.02) = 0.103% T QD2 LEU 80 - QD PHE 55 18.39 +/- 0.53 0.071% * 16.6097% (0.84 0.02 0.02) = 0.068% QD1 LEU 104 - QD PHE 55 18.02 +/- 0.45 0.080% * 12.0611% (0.61 0.02 0.02) = 0.056% QG1 VAL 83 - QD PHE 55 19.56 +/- 0.77 0.049% * 3.9353% (0.20 0.02 0.02) = 0.011% Distance limit 4.09 A violated in 20 structures by 1.37 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 3.82 +/- 0.52 99.956% * 72.5341% (0.99 0.02 0.02) = 99.983% kept HB3 TRP 49 - QE PHE 95 14.65 +/- 0.54 0.044% * 27.4659% (0.38 0.02 0.02) = 0.017% Distance limit 4.03 A violated in 3 structures by 0.11 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 = 0.275, support = 2.82, residual support = 48.1: HB VAL 107 - QE PHE 95 4.77 +/- 0.35 57.230% * 90.6869% (0.28 2.86 48.74) = 98.775% kept T QE LYS+ 112 - QE PHE 95 5.49 +/- 0.85 32.424% * 1.5673% (0.69 0.02 0.02) = 0.967% T HB3 ASP- 62 - QE PHE 95 6.95 +/- 0.66 6.929% * 1.2918% (0.57 0.02 0.02) = 0.170% HB3 PHE 45 - QE PHE 95 7.96 +/- 0.43 2.706% * 1.5673% (0.69 0.02 1.89) = 0.081% HG3 MET 96 - QE PHE 95 9.95 +/- 0.23 0.678% * 0.4516% (0.20 0.02 11.99) = 0.006% HB3 ASP- 86 - QE PHE 95 17.24 +/- 0.64 0.026% * 2.1584% (0.95 0.02 0.02) = 0.001% HG2 GLU- 29 - QE PHE 95 21.61 +/- 0.99 0.007% * 2.2767% (1.00 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 7 structures by 0.27 A, kept. Peak 129 (1.70, 7.33, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 0.746, residual support = 1.12: QG1 ILE 56 - QE PHE 95 1.79 +/- 0.10 99.919% * 77.1092% (0.53 0.75 1.12) = 99.998% kept HG3 PRO 93 - QE PHE 95 6.49 +/- 0.49 0.056% * 1.4739% (0.38 0.02 0.02) = 0.001% HB3 MET 92 - QE PHE 95 8.42 +/- 0.53 0.011% * 3.1447% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE PHE 95 9.29 +/- 0.54 0.006% * 2.6977% (0.69 0.02 0.02) = 0.000% QD LYS+ 106 - QE PHE 95 9.89 +/- 0.82 0.004% * 3.9185% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE PHE 95 11.43 +/- 0.82 0.002% * 3.6253% (0.92 0.02 0.02) = 0.000% QD LYS+ 99 - QE PHE 95 13.52 +/- 0.38 0.001% * 3.9273% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE PHE 95 12.95 +/- 0.67 0.001% * 1.6145% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 95 14.16 +/- 0.46 0.000% * 1.6145% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - QE PHE 95 16.42 +/- 1.04 0.000% * 0.8743% (0.22 0.02 0.02) = 0.000% Distance limit 4.37 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 = 2.71, residual support = 48.7: QG2 VAL 107 - QE PHE 95 3.15 +/- 0.44 97.139% * 97.5706% (0.69 2.71 48.74) = 99.989% kept QG2 THR 94 - QE PHE 95 6.10 +/- 0.26 2.183% * 0.3577% (0.34 0.02 14.14) = 0.008% HB3 LYS+ 112 - QE PHE 95 7.90 +/- 0.38 0.511% * 0.3935% (0.38 0.02 0.02) = 0.002% HG13 ILE 103 - QE PHE 95 11.98 +/- 0.36 0.044% * 1.0463% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QE PHE 95 11.97 +/- 0.52 0.044% * 0.4701% (0.45 0.02 0.02) = 0.000% T QB ALA 20 - QE PHE 95 11.17 +/- 0.60 0.079% * 0.1618% (0.15 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 131 (0.58, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.955, support = 1.14, residual support = 3.39: QD1 LEU 63 - QE PHE 95 3.29 +/- 0.65 70.039% * 41.5966% (1.00 0.97 2.95) = 67.622% kept QD2 LEU 115 - QE PHE 95 3.98 +/- 0.50 25.006% * 55.6951% (0.87 1.50 4.32) = 32.326% kept QD2 LEU 63 - QE PHE 95 5.39 +/- 0.51 4.815% * 0.4504% (0.53 0.02 2.95) = 0.050% QD1 LEU 73 - QE PHE 95 10.80 +/- 0.68 0.073% * 0.8542% (1.00 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 95 12.14 +/- 0.56 0.031% * 0.5192% (0.61 0.02 0.02) = 0.000% T QD2 LEU 80 - QE PHE 95 13.17 +/- 0.56 0.022% * 0.7151% (0.84 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 95 13.94 +/- 0.56 0.015% * 0.1694% (0.20 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 132 (0.41, 7.33, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 1.31, residual support = 4.31: T QD1 LEU 115 - QE PHE 95 2.60 +/- 0.50 99.053% * 96.7061% (0.34 1.32 4.32) = 99.978% kept QB ALA 64 - QE PHE 95 6.55 +/- 0.52 0.839% * 2.4407% (0.57 0.02 0.02) = 0.021% QG1 VAL 75 - QE PHE 95 8.85 +/- 0.81 0.108% * 0.8532% (0.20 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.13, residual support = 70.0: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 98.902% * 96.3855% (0.84 1.13 70.02) = 99.996% kept HN LEU 63 - QD PHE 60 4.82 +/- 0.39 1.095% * 0.3138% (0.15 0.02 10.96) = 0.004% HZ2 TRP 87 - QD PHE 60 14.26 +/- 0.58 0.002% * 1.8239% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 60 16.12 +/- 0.69 0.001% * 1.4768% (0.73 0.02 0.02) = 0.000% Distance limit 3.50 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 = 3.86, residual support = 70.0: O T HB3 PHE 60 - QD PHE 60 2.64 +/- 0.14 99.795% * 98.5798% (0.73 3.86 70.02) = 100.000% kept QE LYS+ 65 - QD PHE 60 7.81 +/- 0.49 0.167% * 0.1232% (0.18 0.02 0.02) = 0.000% QE LYS+ 106 - QD PHE 60 13.24 +/- 1.07 0.008% * 0.3701% (0.53 0.02 0.02) = 0.000% HB2 PHE 97 - QD PHE 60 11.06 +/- 0.33 0.020% * 0.1085% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 60 12.78 +/- 0.53 0.008% * 0.0952% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 18.32 +/- 0.56 0.001% * 0.4832% (0.69 0.02 0.02) = 0.000% HB2 ASP- 86 - QD PHE 60 17.00 +/- 0.48 0.001% * 0.2399% (0.34 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 138 (0.79, 7.29, 132.36 ppm): 5 chemical-shift based assignments, quality = 0.898, support = 0.0196, residual support = 1.12: QD1 ILE 56 - QD PHE 60 7.29 +/- 0.21 45.696% * 29.3642% (0.99 0.02 2.15) = 51.500% kept QD2 LEU 73 - QD PHE 60 7.23 +/- 0.83 48.813% * 24.7461% (0.84 0.02 0.02) = 46.361% kept HG LEU 31 - QD PHE 60 13.97 +/- 1.11 0.973% * 20.3506% (0.69 0.02 0.02) = 0.760% T QG1 VAL 41 - QD PHE 60 11.09 +/- 0.35 3.694% * 5.1885% (0.18 0.02 0.02) = 0.736% HG3 LYS+ 121 - QD PHE 60 14.21 +/- 0.42 0.824% * 20.3506% (0.69 0.02 0.02) = 0.644% Distance limit 3.69 A violated in 20 structures by 2.69 A, eliminated. Peak unassigned. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 1.67, residual support = 2.94: QB ALA 64 - QD PHE 60 3.55 +/- 0.17 100.000% *100.0000% (0.95 1.67 2.94) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.04 A, kept. Peak 140 (8.40, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.1, residual support = 62.7: HN PHE 97 - QD PHE 97 2.60 +/- 0.45 99.931% * 99.3288% (0.97 4.10 62.67) = 100.000% kept HN LEU 115 - QD PHE 97 9.66 +/- 0.30 0.059% * 0.4841% (0.97 0.02 0.02) = 0.000% HN ASP- 113 - QD PHE 97 12.99 +/- 0.23 0.010% * 0.0993% (0.20 0.02 0.02) = 0.000% HN ALA 12 - QD PHE 97 24.33 +/- 1.88 0.000% * 0.0879% (0.18 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 141 (3.70, 7.13, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.648, support = 0.0194, residual support = 0.0194: HA THR 118 - QD PHE 97 6.39 +/- 0.41 62.283% * 16.5844% (0.61 0.02 0.02) = 58.404% kept HA ILE 119 - QD PHE 97 7.13 +/- 0.31 32.583% * 20.8964% (0.76 0.02 0.02) = 38.498% kept HA ALA 84 - QD PHE 97 12.31 +/- 0.32 1.297% * 13.3093% (0.49 0.02 0.02) = 0.976% HA2 GLY 109 - QD PHE 97 11.78 +/- 0.25 1.682% * 8.4394% (0.31 0.02 0.02) = 0.803% HA VAL 75 - QD PHE 97 12.97 +/- 0.32 0.929% * 14.3858% (0.53 0.02 0.02) = 0.756% HD3 PRO 58 - QD PHE 97 12.48 +/- 0.32 1.167% * 7.6024% (0.28 0.02 0.02) = 0.502% HB2 TRP 49 - QD PHE 97 20.50 +/- 0.21 0.059% * 18.7822% (0.69 0.02 0.02) = 0.063% Distance limit 3.95 A violated in 20 structures by 2.00 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 = 62.7: O T HB2 PHE 97 - QD PHE 97 2.47 +/- 0.11 99.322% * 97.4912% (0.90 2.44 62.67) = 99.995% kept QE LYS+ 106 - QD PHE 97 6.37 +/- 0.72 0.462% * 0.8440% (0.95 0.02 12.04) = 0.004% HB3 PHE 60 - QD PHE 97 8.75 +/- 0.34 0.054% * 0.7144% (0.80 0.02 0.02) = 0.000% QE LYS+ 99 - QD PHE 97 7.49 +/- 0.65 0.157% * 0.1766% (0.20 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 97 13.57 +/- 0.28 0.004% * 0.7739% (0.87 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.36, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.74, residual support = 62.7: O T HB3 PHE 97 - QD PHE 97 2.38 +/- 0.12 99.983% * 97.9268% (1.00 2.74 62.67) = 100.000% kept HB2 GLU- 100 - QD PHE 97 11.67 +/- 0.63 0.008% * 0.6419% (0.90 0.02 0.02) = 0.000% HB2 GLN 116 - QD PHE 97 12.10 +/- 0.30 0.006% * 0.6907% (0.97 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 14.34 +/- 0.22 0.002% * 0.5197% (0.73 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 97 16.94 +/- 0.80 0.001% * 0.2209% (0.31 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 144 (1.10, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 0.0198, residual support = 0.72: QG1 VAL 107 - QD PHE 97 5.06 +/- 0.25 92.725% * 22.7290% (0.84 0.02 0.75) = 95.962% kept HG13 ILE 119 - QD PHE 97 8.01 +/- 0.46 6.223% * 11.1870% (0.41 0.02 0.02) = 3.170% kept HB3 LEU 31 - QD PHE 97 11.82 +/- 0.57 0.628% * 12.1998% (0.45 0.02 0.02) = 0.349% HD3 LYS+ 112 - QD PHE 97 13.70 +/- 1.05 0.270% * 26.6727% (0.98 0.02 0.02) = 0.327% QG1 VAL 24 - QD PHE 97 14.80 +/- 0.73 0.155% * 27.2115% (1.00 0.02 0.02) = 0.192% Distance limit 3.70 A violated in 20 structures by 1.30 A, eliminated. Peak unassigned. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 0.0199, residual support = 8.64: HB2 LEU 104 - QD PHE 97 4.87 +/- 0.48 85.789% * 24.8383% (0.69 0.02 10.02) = 86.215% kept QG2 VAL 108 - QD PHE 97 7.54 +/- 0.80 8.921% * 19.0243% (0.53 0.02 0.02) = 6.867% kept QD1 ILE 119 - QD PHE 97 8.11 +/- 0.27 4.480% * 34.2055% (0.95 0.02 0.02) = 6.200% kept HB VAL 75 - QD PHE 97 10.76 +/- 0.59 0.810% * 21.9319% (0.61 0.02 0.02) = 0.718% Distance limit 3.84 A violated in 18 structures by 0.90 A, eliminated. Peak unassigned. Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.247, support = 0.02, residual support = 0.02: QG2 THR 118 - QD PHE 97 3.66 +/- 0.38 76.944% * 36.7154% (0.20 0.02 0.02) = 65.941% kept QG2 VAL 70 - QD PHE 97 4.59 +/- 0.25 23.056% * 63.2846% (0.34 0.02 0.02) = 34.059% kept Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 147 (0.40, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 0.0198, residual support = 0.0198: QB ALA 64 - QD PHE 97 7.76 +/- 0.43 95.797% * 85.0969% (1.00 0.02 0.02) = 99.238% kept QB ALA 47 - QD PHE 97 13.18 +/- 0.22 4.203% * 14.9031% (0.18 0.02 0.02) = 0.762% Distance limit 4.29 A violated in 20 structures by 3.48 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.95, support = 0.0197, residual support = 21.2: HN LEU 115 - QD PHE 59 5.42 +/- 0.39 90.131% * 41.9018% (0.97 0.02 22.18) = 95.613% kept HN PHE 97 - QD PHE 59 9.92 +/- 0.30 2.657% * 41.9018% (0.97 0.02 0.02) = 2.818% kept HN ASP- 113 - QD PHE 59 8.29 +/- 0.36 7.203% * 8.5925% (0.20 0.02 0.02) = 1.567% HN ALA 12 - QD PHE 59 26.00 +/- 1.53 0.009% * 7.6039% (0.18 0.02 0.02) = 0.002% Distance limit 4.47 A violated in 20 structures by 0.93 A, eliminated. Peak unassigned. Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 2.36, residual support = 53.9: HA PHE 59 - QD PHE 59 2.50 +/- 0.55 93.320% * 66.6156% (0.61 2.40 55.04) = 96.886% kept HA ILE 56 - QD PHE 59 4.27 +/- 0.35 6.536% * 30.5573% (0.61 1.10 18.65) = 3.113% kept HA ASP- 113 - QD PHE 59 8.65 +/- 0.28 0.104% * 0.9139% (1.00 0.02 0.02) = 0.001% HA LEU 123 - QD PHE 59 9.91 +/- 0.51 0.033% * 0.4458% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - QD PHE 59 15.17 +/- 0.30 0.003% * 0.7334% (0.80 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 19.71 +/- 0.45 0.001% * 0.5925% (0.65 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 59 15.71 +/- 0.44 0.003% * 0.1413% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 150 (3.69, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 1.5, residual support = 20.2: T HA ILE 119 - QD PHE 59 4.05 +/- 0.08 94.831% * 95.3149% (1.00 1.50 20.19) = 99.934% kept T HA THR 118 - QD PHE 59 6.75 +/- 0.19 4.537% * 1.2049% (0.95 0.02 6.17) = 0.060% HA2 GLY 109 - QD PHE 59 9.79 +/- 0.49 0.510% * 0.8749% (0.69 0.02 0.02) = 0.005% HA ALA 84 - QD PHE 59 15.29 +/- 0.55 0.034% * 1.1048% (0.87 0.02 0.02) = 0.000% HB2 TRP 49 - QD PHE 59 16.17 +/- 0.64 0.025% * 1.2485% (0.98 0.02 0.02) = 0.000% HA VAL 75 - QD PHE 59 13.87 +/- 0.75 0.064% * 0.2521% (0.20 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 151 (3.32, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 2.44, residual support = 55.0: O HB2 PHE 59 - QD PHE 59 2.47 +/- 0.11 99.740% * 97.5746% (0.97 2.44 55.04) = 99.998% kept QB PHE 55 - QD PHE 59 7.15 +/- 0.29 0.179% * 0.6344% (0.76 0.02 0.02) = 0.001% HB3 CYS 53 - QD PHE 59 9.43 +/- 0.79 0.034% * 0.3722% (0.45 0.02 0.02) = 0.000% HD3 PRO 93 - QD PHE 59 10.17 +/- 0.55 0.021% * 0.5370% (0.65 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 59 10.88 +/- 0.90 0.018% * 0.5702% (0.69 0.02 0.02) = 0.000% HD2 ARG+ 54 - QD PHE 59 12.33 +/- 0.71 0.007% * 0.3116% (0.38 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.17, 7.19, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.86, residual support = 55.0: O HB3 PHE 59 - QD PHE 59 2.60 +/- 0.13 99.999% * 99.7768% (0.97 2.86 55.04) = 100.000% kept HB3 TRP 49 - QD PHE 59 17.01 +/- 0.71 0.001% * 0.2232% (0.31 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 153 (2.35, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.839, support = 0.02, residual support = 19.8: HB2 PRO 58 - QD PHE 59 7.17 +/- 0.11 42.667% * 31.0944% (0.99 0.02 37.72) = 52.521% kept HB2 GLN 116 - QD PHE 59 6.99 +/- 0.29 49.629% * 20.2947% (0.65 0.02 0.02) = 39.873% kept HB3 PHE 97 - QD PHE 59 9.58 +/- 0.29 7.562% * 25.1208% (0.80 0.02 0.02) = 7.521% kept HB2 GLU- 100 - QD PHE 59 19.10 +/- 0.67 0.120% * 16.5055% (0.53 0.02 0.02) = 0.079% HG3 GLU- 25 - QD PHE 59 25.32 +/- 0.50 0.022% * 6.9845% (0.22 0.02 0.02) = 0.006% Distance limit 4.11 A violated in 20 structures by 2.09 A, eliminated. Peak unassigned. Peak 154 (1.72, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 1.97, residual support = 18.6: T QG1 ILE 56 - QD PHE 59 2.96 +/- 0.53 99.862% * 97.2310% (0.97 1.97 18.65) = 99.999% kept QD LYS+ 106 - QD PHE 59 10.71 +/- 0.71 0.061% * 0.3482% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD PHE 59 13.83 +/- 0.39 0.014% * 1.0185% (1.00 0.02 0.02) = 0.000% HB ILE 89 - QD PHE 59 13.69 +/- 0.41 0.017% * 0.8173% (0.80 0.02 0.02) = 0.000% QD LYS+ 99 - QD PHE 59 12.81 +/- 0.28 0.022% * 0.3831% (0.38 0.02 0.02) = 0.000% HB2 LEU 73 - QD PHE 59 13.62 +/- 0.89 0.023% * 0.2020% (0.20 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.44, 7.19, 131.79 ppm): 13 chemical-shift based assignments, quality = 0.581, support = 1.59, residual support = 22.2: HB3 LEU 115 - QD PHE 59 2.67 +/- 0.94 68.752% * 66.8782% (0.65 1.50 22.18) = 86.603% kept HG LEU 115 - QD PHE 59 3.54 +/- 0.93 30.429% * 23.3518% (0.15 2.20 22.18) = 13.384% kept QG LYS+ 66 - QD PHE 59 6.07 +/- 0.78 0.213% * 1.3303% (0.97 0.02 0.02) = 0.005% QB ALA 61 - QD PHE 59 6.08 +/- 0.19 0.295% * 0.9468% (0.69 0.02 0.21) = 0.005% QB ALA 110 - QD PHE 59 6.43 +/- 0.49 0.179% * 0.6180% (0.45 0.02 0.02) = 0.002% QB ALA 120 - QD PHE 59 7.34 +/- 0.16 0.090% * 0.2127% (0.15 0.02 0.02) = 0.000% HB3 LEU 67 - QD PHE 59 9.84 +/- 0.74 0.013% * 1.1514% (0.84 0.02 0.02) = 0.000% HG LEU 67 - QD PHE 59 9.45 +/- 1.36 0.020% * 0.7252% (0.53 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 59 11.79 +/- 0.57 0.005% * 0.8917% (0.65 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 59 13.26 +/- 0.54 0.003% * 1.3754% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 59 15.94 +/- 0.65 0.001% * 0.5173% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 18.69 +/- 1.22 0.000% * 1.3303% (0.97 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 59 17.49 +/- 1.15 0.001% * 0.6710% (0.49 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 156 (1.10, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 2.9, residual support = 20.2: T HG13 ILE 119 - QD PHE 59 2.66 +/- 0.53 94.157% * 94.8097% (0.41 2.90 20.19) = 99.911% kept T QG1 VAL 107 - QD PHE 59 4.83 +/- 0.43 5.061% * 1.3283% (0.84 0.02 0.02) = 0.075% HD3 LYS+ 112 - QD PHE 59 6.86 +/- 1.00 0.779% * 1.5588% (0.98 0.02 0.02) = 0.014% QG1 VAL 24 - QD PHE 59 17.61 +/- 1.08 0.002% * 1.5903% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD PHE 59 18.02 +/- 0.77 0.002% * 0.7130% (0.45 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 157 (0.82, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.909, support = 0.0197, residual support = 0.0197: QD2 LEU 123 - QD PHE 59 7.83 +/- 0.58 74.962% * 60.0043% (0.98 0.02 0.02) = 89.167% kept HG3 LYS+ 121 - QD PHE 59 9.78 +/- 0.40 20.209% * 22.9752% (0.38 0.02 0.02) = 9.204% kept HB3 LEU 104 - QD PHE 59 12.43 +/- 0.34 4.829% * 17.0205% (0.28 0.02 0.02) = 1.629% Distance limit 4.30 A violated in 20 structures by 3.21 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.976, support = 3.26, residual support = 20.8: QD2 LEU 115 - QD PHE 59 2.23 +/- 0.54 74.740% * 73.8005% (0.98 3.41 22.18) = 93.483% kept QD1 LEU 63 - QD PHE 59 3.04 +/- 0.32 15.502% * 24.7096% (0.92 1.21 0.34) = 6.492% kept QD2 LEU 63 - QD PHE 59 3.77 +/- 0.87 9.748% * 0.1507% (0.34 0.02 0.34) = 0.025% QD1 LEU 104 - QD PHE 59 11.50 +/- 0.50 0.006% * 0.3539% (0.80 0.02 0.02) = 0.000% QD1 LEU 73 - QD PHE 59 12.47 +/- 0.59 0.003% * 0.4080% (0.92 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 15.52 +/- 0.64 0.001% * 0.4265% (0.97 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 59 16.10 +/- 0.61 0.001% * 0.1507% (0.34 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.43, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 3.41, residual support = 22.2: T QD1 LEU 115 - QD PHE 59 2.67 +/- 0.37 99.381% * 99.4401% (0.84 3.41 22.18) = 99.999% kept QB ALA 64 - QD PHE 59 6.76 +/- 0.41 0.591% * 0.1078% (0.15 0.02 0.02) = 0.001% QG1 VAL 75 - QD PHE 59 11.29 +/- 0.87 0.028% * 0.4521% (0.65 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.14, 7.26, 128.86 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 1.5, residual support = 22.2: T HA LEU 115 - QE PHE 59 2.79 +/- 0.51 99.337% * 92.0461% (0.73 1.50 22.18) = 99.991% kept HA GLU- 114 - QE PHE 59 7.07 +/- 0.40 0.465% * 1.6864% (1.00 0.02 0.02) = 0.009% HA CYS 53 - QE PHE 59 9.29 +/- 0.87 0.161% * 0.2960% (0.18 0.02 0.02) = 0.001% T HA ARG+ 54 - QE PHE 59 11.98 +/- 0.36 0.025% * 0.3345% (0.20 0.02 0.02) = 0.000% HA ALA 34 - QE PHE 59 16.41 +/- 0.51 0.004% * 1.4661% (0.87 0.02 0.02) = 0.000% HA1 GLY 101 - QE PHE 59 16.76 +/- 0.75 0.003% * 1.6567% (0.98 0.02 0.02) = 0.000% HA ASN 28 - QE PHE 59 17.91 +/- 0.91 0.003% * 1.1610% (0.69 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 20.58 +/- 0.88 0.001% * 1.3533% (0.80 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 161 (3.88, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 1.9, residual support = 6.17: T HB THR 118 - QE PHE 59 2.76 +/- 0.65 99.955% * 97.5644% (0.95 1.90 6.17) = 100.000% kept HA ILE 89 - QE PHE 59 12.61 +/- 0.85 0.033% * 0.6573% (0.61 0.02 0.02) = 0.000% HB THR 39 - QE PHE 59 15.01 +/- 0.51 0.007% * 0.4858% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 17.88 +/- 0.48 0.003% * 0.6573% (0.61 0.02 0.02) = 0.000% QB SER 13 - QE PHE 59 20.48 +/- 1.55 0.001% * 0.4455% (0.41 0.02 0.02) = 0.000% HB3 SER 82 - QE PHE 59 21.14 +/- 1.12 0.001% * 0.1898% (0.18 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 162 (2.42, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.453, support = 0.5, residual support = 3.52: HB3 ASP- 62 - QE PHE 59 5.58 +/- 0.77 12.750% * 60.4375% (0.14 0.93 6.63) = 52.952% kept HB VAL 107 - QE PHE 59 3.93 +/- 0.55 81.602% * 7.7257% (0.80 0.02 0.02) = 43.321% kept QE LYS+ 112 - QE PHE 59 6.77 +/- 0.79 5.290% * 9.6268% (1.00 0.02 0.02) = 3.500% kept HB3 PHE 45 - QE PHE 59 10.83 +/- 1.12 0.336% * 9.6268% (1.00 0.02 0.02) = 0.222% HB3 ASP- 86 - QE PHE 59 18.55 +/- 1.02 0.010% * 4.3256% (0.45 0.02 0.02) = 0.003% QG GLN 32 - QE PHE 59 19.14 +/- 0.76 0.008% * 2.4058% (0.25 0.02 0.02) = 0.001% HG2 GLU- 29 - QE PHE 59 22.70 +/- 1.08 0.003% * 5.8519% (0.61 0.02 0.02) = 0.001% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 163 (2.27, 7.26, 128.86 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 4.05, residual support = 20.2: HG12 ILE 119 - QE PHE 59 3.26 +/- 0.56 95.941% * 96.0626% (0.73 4.05 20.19) = 99.972% kept HB2 ASP- 44 - QE PHE 59 7.00 +/- 1.38 3.766% * 0.6472% (0.99 0.02 0.02) = 0.026% HB3 PHE 72 - QE PHE 59 9.66 +/- 0.83 0.226% * 0.6516% (1.00 0.02 0.02) = 0.002% QG GLN 90 - QE PHE 59 13.99 +/- 1.01 0.020% * 0.6401% (0.98 0.02 0.02) = 0.000% QG GLU- 15 - QE PHE 59 15.49 +/- 1.08 0.013% * 0.6177% (0.95 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 59 13.51 +/- 0.81 0.027% * 0.1628% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 18.04 +/- 1.46 0.004% * 0.6516% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 59 21.04 +/- 0.83 0.002% * 0.2228% (0.34 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 24.31 +/- 2.13 0.001% * 0.3436% (0.53 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 164 (1.11, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.716, support = 3.68, residual support = 19.2: HG13 ILE 119 - QE PHE 59 2.73 +/- 0.64 72.426% * 86.0711% (0.73 3.84 20.19) = 94.919% kept QG1 VAL 107 - QE PHE 59 3.45 +/- 0.52 27.381% * 12.1832% (0.53 0.75 0.02) = 5.079% kept HD3 LYS+ 112 - QE PHE 59 8.27 +/- 0.96 0.179% * 0.5841% (0.95 0.02 0.02) = 0.002% QB ALA 20 - QE PHE 59 13.52 +/- 0.95 0.009% * 0.1540% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 16.69 +/- 0.88 0.002% * 0.4719% (0.76 0.02 0.02) = 0.000% QG1 VAL 24 - QE PHE 59 17.17 +/- 1.27 0.002% * 0.5356% (0.87 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 165 (0.60, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.795, support = 2.37, residual support = 17.6: T QD2 LEU 115 - QE PHE 59 3.15 +/- 0.46 20.513% * 91.2585% (0.87 2.92 22.18) = 78.860% kept T QD1 LEU 63 - QE PHE 59 2.39 +/- 0.34 79.432% * 6.3173% (0.53 0.33 0.34) = 21.139% kept T QD1 LEU 104 - QE PHE 59 9.81 +/- 0.48 0.023% * 0.7199% (1.00 0.02 0.02) = 0.001% QG2 ILE 89 - QE PHE 59 9.45 +/- 0.77 0.023% * 0.1264% (0.18 0.02 0.02) = 0.000% T QD1 LEU 73 - QE PHE 59 11.89 +/- 0.83 0.006% * 0.3796% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 59 15.31 +/- 1.00 0.001% * 0.6470% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 15.46 +/- 0.90 0.001% * 0.5514% (0.76 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 166 (0.42, 7.26, 128.86 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 22.2: QD1 LEU 115 - QE PHE 59 4.26 +/- 0.32 94.355% * 98.9161% (0.45 2.96 22.18) = 99.961% kept QB ALA 64 - QE PHE 59 7.13 +/- 0.54 5.256% * 0.6690% (0.45 0.02 0.02) = 0.038% QG1 VAL 75 - QE PHE 59 11.11 +/- 1.11 0.389% * 0.4149% (0.28 0.02 0.02) = 0.002% Distance limit 4.25 A violated in 2 structures by 0.15 A, kept. Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.38, residual support = 6.17: QG2 THR 118 - QE PHE 59 1.88 +/- 0.12 100.000% *100.0000% (0.80 2.38 6.17) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 168 (7.28, 7.63, 131.92 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 1.13, residual support = 70.0: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 99.913% * 96.8877% (0.99 1.13 70.02) = 99.999% kept HN LYS+ 66 - QE PHE 60 8.38 +/- 0.16 0.036% * 1.3166% (0.76 0.02 0.02) = 0.000% QE PHE 59 - QE PHE 60 8.19 +/- 0.80 0.051% * 0.4790% (0.28 0.02 15.26) = 0.000% HN LYS+ 81 - QE PHE 60 15.48 +/- 0.74 0.001% * 1.3166% (0.76 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 169 (2.26, 7.63, 131.92 ppm): 10 chemical-shift based assignments, quality = 0.798, support = 0.75, residual support = 3.59: HB2 ASP- 44 - QE PHE 60 3.46 +/- 0.73 70.133% * 43.2671% (0.76 0.75 3.17) = 67.632% kept HB3 PHE 72 - QE PHE 60 4.23 +/- 0.63 29.565% * 49.1098% (0.87 0.75 4.45) = 32.360% kept QG GLU- 15 - QE PHE 60 10.82 +/- 0.75 0.102% * 0.9767% (0.65 0.02 0.02) = 0.002% HG12 ILE 119 - QE PHE 60 11.67 +/- 0.79 0.066% * 1.4798% (0.98 0.02 0.02) = 0.002% QG GLU- 14 - QE PHE 60 11.76 +/- 1.11 0.066% * 1.2089% (0.80 0.02 0.02) = 0.002% QG GLN 90 - QE PHE 60 13.63 +/- 1.06 0.020% * 1.3937% (0.92 0.02 0.02) = 0.001% HG3 MET 92 - QE PHE 60 14.21 +/- 1.03 0.018% * 0.8547% (0.57 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 60 15.99 +/- 0.61 0.008% * 1.0371% (0.69 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 60 13.75 +/- 0.50 0.020% * 0.3361% (0.22 0.02 0.02) = 0.000% QB MET 11 - QE PHE 60 19.54 +/- 1.84 0.003% * 0.3361% (0.22 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 170 (1.38, 7.63, 131.92 ppm): 14 chemical-shift based assignments, quality = 0.798, support = 0.0191, residual support = 0.0191: HG3 LYS+ 65 - QE PHE 60 7.19 +/- 0.76 16.252% * 10.9376% (1.00 0.02 0.02) = 27.667% kept HB VAL 42 - QE PHE 60 7.16 +/- 0.51 15.493% * 10.9376% (1.00 0.02 0.02) = 26.375% kept HB3 LEU 73 - QE PHE 60 7.43 +/- 0.69 12.675% * 10.7449% (0.98 0.02 0.02) = 21.198% kept HB3 LYS+ 74 - QE PHE 60 5.86 +/- 0.42 47.791% * 2.7334% (0.25 0.02 0.02) = 20.332% kept HB3 PRO 93 - QE PHE 60 8.63 +/- 0.67 5.140% * 3.0478% (0.28 0.02 0.02) = 2.438% QB LEU 98 - QE PHE 60 12.63 +/- 0.49 0.483% * 5.3357% (0.49 0.02 0.02) = 0.401% T QB ALA 84 - QE PHE 60 11.31 +/- 0.58 0.927% * 2.7334% (0.25 0.02 0.02) = 0.394% HG3 LYS+ 106 - QE PHE 60 14.73 +/- 1.16 0.225% * 9.1562% (0.84 0.02 0.02) = 0.320% HG3 LYS+ 33 - QE PHE 60 15.31 +/- 0.58 0.151% * 10.9376% (1.00 0.02 0.02) = 0.257% HB2 LYS+ 112 - QE PHE 60 15.19 +/- 0.34 0.161% * 10.1191% (0.92 0.02 0.02) = 0.254% QB ALA 12 - QE PHE 60 16.34 +/- 1.09 0.112% * 8.3774% (0.76 0.02 0.02) = 0.146% HG LEU 98 - QE PHE 60 13.04 +/- 1.49 0.460% * 1.9198% (0.18 0.02 0.02) = 0.137% HD3 LYS+ 121 - QE PHE 60 16.28 +/- 0.60 0.107% * 2.4405% (0.22 0.02 0.02) = 0.041% HG3 LYS+ 102 - QE PHE 60 20.80 +/- 0.90 0.024% * 10.5790% (0.97 0.02 0.02) = 0.040% Distance limit 4.51 A violated in 19 structures by 0.72 A, eliminated. Peak unassigned. Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.458, support = 0.02, residual support = 1.34: T QD1 ILE 56 - QE PHE 60 9.02 +/- 0.21 87.829% * 10.7137% (0.20 0.02 2.15) = 61.995% kept QD2 LEU 123 - QE PHE 60 13.18 +/- 0.50 9.224% * 49.9748% (0.92 0.02 0.02) = 30.371% kept HG3 LYS+ 121 - QE PHE 60 15.91 +/- 0.53 2.947% * 39.3116% (0.73 0.02 0.02) = 7.634% kept Distance limit 4.68 A violated in 20 structures by 4.14 A, eliminated. Peak unassigned. Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 1.27, residual support = 2.94: QB ALA 64 - QE PHE 60 3.33 +/- 0.15 94.869% * 98.5366% (0.84 1.27 2.94) = 99.965% kept QG1 VAL 42 - QE PHE 60 5.52 +/- 0.44 4.889% * 0.6323% (0.34 0.02 0.02) = 0.033% QB ALA 47 - QE PHE 60 9.11 +/- 0.54 0.242% * 0.8311% (0.45 0.02 0.02) = 0.002% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 173 (2.28, 7.29, 132.36 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 2.0, residual support = 3.21: HB2 ASP- 44 - QD PHE 60 2.69 +/- 0.34 97.040% * 50.9556% (0.87 2.00 3.17) = 97.388% kept HB3 PHE 72 - QD PHE 60 5.38 +/- 0.66 2.841% * 46.6616% (0.76 2.08 4.45) = 2.611% kept HG12 ILE 119 - QD PHE 60 9.59 +/- 0.75 0.069% * 0.2004% (0.34 0.02 0.02) = 0.000% QG GLU- 15 - QD PHE 60 12.19 +/- 0.78 0.017% * 0.5557% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 60 13.48 +/- 1.17 0.009% * 0.4907% (0.84 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 60 13.30 +/- 0.63 0.008% * 0.4035% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QD PHE 60 12.24 +/- 1.01 0.015% * 0.1029% (0.18 0.02 0.02) = 0.000% QB MET 11 - QD PHE 60 20.97 +/- 1.83 0.001% * 0.5268% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - QD PHE 60 21.36 +/- 1.00 0.001% * 0.1029% (0.18 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 174 (6.98, 6.69, 132.41 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.87, residual support = 84.0: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 99.995% * 99.2844% (0.87 2.87 84.03) = 100.000% kept HD22 ASN 28 - QD PHE 72 13.13 +/- 0.43 0.002% * 0.5165% (0.65 0.02 0.02) = 0.000% HN ALA 47 - QD PHE 72 13.14 +/- 0.42 0.002% * 0.1991% (0.25 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.30, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.0, residual support = 4.44: QD PHE 60 - QD PHE 72 3.69 +/- 0.39 95.321% * 97.8034% (0.76 2.00 4.45) = 99.982% kept HN LYS+ 66 - QD PHE 72 6.44 +/- 0.22 4.173% * 0.3558% (0.28 0.02 0.15) = 0.016% HE3 TRP 27 - QD PHE 72 9.24 +/- 0.27 0.466% * 0.3191% (0.25 0.02 0.02) = 0.002% HN LYS+ 81 - QD PHE 72 17.38 +/- 0.41 0.010% * 1.2684% (0.99 0.02 0.02) = 0.000% QD PHE 55 - QD PHE 72 14.38 +/- 0.46 0.030% * 0.2533% (0.20 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 4 structures by 0.10 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.249, support = 1.66, residual support = 6.12: QE PHE 60 - QD PHE 72 3.71 +/- 0.45 91.733% * 36.8564% (0.18 1.80 4.45) = 88.212% kept HN LEU 63 - QD PHE 72 5.79 +/- 0.39 8.018% * 56.3036% (0.80 0.60 18.63) = 11.778% kept HZ2 TRP 87 - QD PHE 72 12.11 +/- 0.57 0.096% * 1.6968% (0.73 0.02 0.02) = 0.004% HN ILE 56 - QD PHE 72 12.73 +/- 0.29 0.066% * 1.6051% (0.69 0.02 0.02) = 0.003% HD21 ASN 28 - QD PHE 72 14.24 +/- 0.43 0.035% * 2.0956% (0.90 0.02 0.02) = 0.002% HN LYS+ 111 - QD PHE 72 14.41 +/- 0.42 0.032% * 0.7212% (0.31 0.02 0.02) = 0.001% HN ALA 84 - QD PHE 72 15.29 +/- 0.43 0.021% * 0.7212% (0.31 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.47, residual support = 84.0: HN PHE 72 - QD PHE 72 2.65 +/- 0.27 99.978% * 99.8188% (0.98 5.47 84.03) = 100.000% kept HN LEU 104 - QD PHE 72 11.13 +/- 0.28 0.022% * 0.1812% (0.49 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 178 (6.70, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.711, support = 2.3, residual support = 84.0: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.804% * 71.7870% (0.69 2.87 84.03) = 69.396% kept O T HZ PHE 72 - QE PHE 72 2.18 +/- 0.00 53.189% * 27.8581% (0.76 1.00 84.03) = 30.604% kept QE PHE 45 - QE PHE 72 9.90 +/- 0.54 0.006% * 0.3549% (0.49 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 179 (7.30, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.685, support = 0.775, residual support = 3.75: QD PHE 60 - QE PHE 72 4.48 +/- 0.61 69.166% * 67.0953% (0.76 0.75 4.45) = 83.790% kept HN LYS+ 66 - QE PHE 72 5.21 +/- 0.32 30.386% * 29.5371% (0.28 0.91 0.15) = 16.205% kept HE3 TRP 27 - QE PHE 72 10.92 +/- 0.33 0.353% * 0.5838% (0.25 0.02 0.02) = 0.004% QD PHE 55 - QE PHE 72 13.81 +/- 0.57 0.082% * 0.4633% (0.20 0.02 0.02) = 0.001% HN LYS+ 81 - QE PHE 72 18.89 +/- 0.54 0.013% * 2.3205% (0.99 0.02 0.02) = 0.001% Distance limit 4.02 A violated in 7 structures by 0.24 A, kept. Peak 180 (6.99, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.0, residual support = 84.0: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 99.999% * 98.2767% (1.00 1.00 84.03) = 100.000% kept HN ALA 47 - HZ PHE 72 16.95 +/- 0.69 0.000% * 1.1153% (0.57 0.02 0.02) = 0.000% HD22 ASN 28 - HZ PHE 72 17.18 +/- 0.59 0.000% * 0.6080% (0.31 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 181 (5.29, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.48, residual support = 84.0: HA PHE 72 - QD PHE 72 2.86 +/- 0.32 99.886% * 99.8306% (0.90 4.48 84.03) = 100.000% kept HA MET 96 - QD PHE 72 9.22 +/- 0.36 0.114% * 0.1694% (0.34 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.83, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.299, support = 0.0196, residual support = 0.0196: HA PHE 45 - QD PHE 72 9.11 +/- 0.40 89.038% * 9.9133% (0.22 0.02 0.02) = 79.719% kept HA THR 23 - QD PHE 72 15.74 +/- 0.23 3.376% * 28.8048% (0.65 0.02 0.02) = 8.782% kept HA ASP- 78 - QD PHE 72 17.77 +/- 0.29 1.624% * 41.1037% (0.92 0.02 0.02) = 6.029% kept HA LEU 80 - QD PHE 72 16.07 +/- 0.60 3.071% * 12.3802% (0.28 0.02 0.02) = 3.434% kept HB THR 23 - QD PHE 72 16.18 +/- 0.26 2.891% * 7.7981% (0.18 0.02 0.02) = 2.036% Distance limit 4.41 A violated in 20 structures by 4.57 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.609, support = 3.35, residual support = 59.7: T HA ALA 64 - QD PHE 72 3.06 +/- 0.27 25.301% * 79.1158% (0.92 3.08 41.16) = 56.723% kept O T HB2 PHE 72 - QD PHE 72 2.52 +/- 0.17 74.673% * 20.4521% (0.20 3.71 84.03) = 43.277% kept QE LYS+ 66 - QD PHE 72 9.72 +/- 0.33 0.024% * 0.1390% (0.25 0.02 0.15) = 0.000% HB3 ASN 35 - QD PHE 72 14.16 +/- 0.49 0.003% * 0.2932% (0.53 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 184 (2.27, 6.69, 132.41 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 84.0: O T HB3 PHE 72 - QD PHE 72 2.43 +/- 0.16 96.258% * 97.5090% (0.98 4.64 84.03) = 99.984% kept HB2 ASP- 44 - QD PHE 72 4.64 +/- 0.75 3.473% * 0.3960% (0.92 0.02 0.02) = 0.015% QG GLU- 15 - QD PHE 72 7.64 +/- 1.16 0.186% * 0.3583% (0.84 0.02 0.02) = 0.001% QG GLU- 14 - QD PHE 72 10.76 +/- 1.50 0.064% * 0.4058% (0.95 0.02 0.02) = 0.000% HG12 ILE 119 - QD PHE 72 11.11 +/- 1.01 0.013% * 0.3721% (0.87 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 15.19 +/- 0.70 0.002% * 0.4280% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 14.03 +/- 0.31 0.003% * 0.2088% (0.49 0.02 0.02) = 0.000% QB MET 11 - QD PHE 72 16.96 +/- 2.13 0.001% * 0.1610% (0.38 0.02 0.02) = 0.000% HG3 MET 92 - QD PHE 72 17.52 +/- 0.70 0.001% * 0.1610% (0.38 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 185 (1.39, 6.69, 132.41 ppm): 12 chemical-shift based assignments, quality = 0.798, support = 1.42, residual support = 6.85: T HB VAL 42 - QD PHE 72 3.24 +/- 0.36 97.120% * 22.7804% (0.80 1.29 5.82) = 96.137% kept HB3 LEU 73 - QD PHE 72 6.95 +/- 0.31 1.190% * 74.2561% (0.73 4.65 32.80) = 3.839% kept HG3 LYS+ 65 - QD PHE 72 7.33 +/- 0.62 0.880% * 0.3520% (0.80 0.02 0.02) = 0.013% HB3 LYS+ 74 - QD PHE 72 8.44 +/- 0.46 0.376% * 0.2488% (0.57 0.02 0.02) = 0.004% QB LEU 98 - QD PHE 72 9.15 +/- 0.46 0.210% * 0.3671% (0.84 0.02 0.02) = 0.003% HG3 LYS+ 33 - QD PHE 72 10.47 +/- 0.71 0.109% * 0.3813% (0.87 0.02 0.02) = 0.002% QB ALA 12 - QD PHE 72 14.40 +/- 1.52 0.024% * 0.4356% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD PHE 72 12.45 +/- 0.92 0.040% * 0.2139% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 72 13.37 +/- 0.76 0.023% * 0.2312% (0.53 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 72 14.15 +/- 0.93 0.018% * 0.1650% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 16.57 +/- 0.70 0.006% * 0.3019% (0.69 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QD PHE 72 17.11 +/- 0.37 0.005% * 0.2666% (0.61 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 186 (1.00, 6.69, 132.41 ppm): 8 chemical-shift based assignments, quality = 0.41, support = 1.5, residual support = 35.5: T QD1 LEU 67 - QD PHE 72 3.87 +/- 0.83 86.614% * 91.4314% (0.41 1.50 35.63) = 99.776% kept QD2 LEU 40 - QD PHE 72 6.07 +/- 0.50 9.606% * 1.3295% (0.45 0.02 0.02) = 0.161% HB VAL 75 - QD PHE 72 9.32 +/- 0.53 0.750% * 2.9066% (0.98 0.02 0.02) = 0.027% T QD1 ILE 119 - QD PHE 72 8.90 +/- 0.38 0.819% * 1.5601% (0.53 0.02 0.02) = 0.016% HG3 LYS+ 74 - QD PHE 72 8.70 +/- 1.07 1.473% * 0.6602% (0.22 0.02 0.02) = 0.012% QG2 ILE 103 - QD PHE 72 10.67 +/- 0.27 0.302% * 0.9152% (0.31 0.02 0.02) = 0.003% HB2 LEU 104 - QD PHE 72 10.52 +/- 0.41 0.334% * 0.7394% (0.25 0.02 0.02) = 0.003% QG2 VAL 108 - QD PHE 72 12.88 +/- 0.67 0.101% * 0.4575% (0.15 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 1 structures by 0.03 A, kept. Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.29, residual support = 32.8: QD2 LEU 73 - QD PHE 72 4.43 +/- 0.23 76.684% * 98.8991% (0.95 5.29 32.80) = 99.974% kept QG1 VAL 43 - QD PHE 72 5.79 +/- 0.38 16.709% * 0.0610% (0.15 0.02 0.02) = 0.013% QG1 VAL 41 - QD PHE 72 6.98 +/- 0.52 5.582% * 0.1099% (0.28 0.02 0.02) = 0.008% HG LEU 31 - QD PHE 72 10.60 +/- 0.89 0.510% * 0.3302% (0.84 0.02 0.02) = 0.002% QD1 ILE 56 - QD PHE 72 10.78 +/- 0.25 0.379% * 0.3918% (0.99 0.02 0.02) = 0.002% HG3 LYS+ 121 - QD PHE 72 12.82 +/- 0.51 0.137% * 0.2080% (0.53 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 2 structures by 0.10 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 5.04, residual support = 41.2: T QB ALA 64 - QD PHE 72 2.42 +/- 0.46 99.963% * 99.9133% (0.80 5.04 41.16) = 100.000% kept QD1 LEU 115 - QD PHE 72 10.01 +/- 0.53 0.037% * 0.0867% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 189 (0.20, 6.69, 132.41 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 4.24, residual support = 41.7: T QG2 VAL 70 - QD PHE 72 2.94 +/- 0.53 100.000% *100.0000% (0.65 4.24 41.73) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.86, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.06, residual support = 41.2: T HA ALA 64 - QE PHE 72 2.77 +/- 0.25 99.801% * 97.7046% (0.38 4.06 41.16) = 99.998% kept QE LYS+ 66 - QE PHE 72 8.16 +/- 0.40 0.194% * 1.0257% (0.80 0.02 0.15) = 0.002% HB3 ASN 35 - QE PHE 72 14.87 +/- 0.49 0.005% * 1.2697% (0.99 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.21, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.09, residual support = 41.7: T HB VAL 70 - QE PHE 72 2.08 +/- 0.59 99.794% * 98.2140% (0.99 4.09 41.73) = 99.999% kept T QG GLN 17 - QE PHE 72 8.70 +/- 0.37 0.070% * 0.4671% (0.97 0.02 0.02) = 0.000% HB2 MET 96 - QE PHE 72 8.37 +/- 0.56 0.075% * 0.4043% (0.84 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 72 9.53 +/- 0.68 0.036% * 0.0747% (0.15 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 72 12.35 +/- 0.81 0.011% * 0.1817% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 38 - QE PHE 72 13.07 +/- 0.57 0.011% * 0.0747% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - QE PHE 72 15.17 +/- 0.58 0.003% * 0.1494% (0.31 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 19.12 +/- 0.41 0.001% * 0.4341% (0.90 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 1 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 = 35.6: T HB2 LEU 67 - QE PHE 72 2.25 +/- 0.36 99.103% * 93.5420% (0.45 3.07 35.63) = 99.996% kept HB VAL 18 - QE PHE 72 6.06 +/- 1.03 0.685% * 0.3022% (0.22 0.02 3.11) = 0.002% HG2 PRO 68 - QE PHE 72 7.61 +/- 0.66 0.095% * 1.0868% (0.80 0.02 0.02) = 0.001% HB ILE 19 - QE PHE 72 8.72 +/- 0.27 0.042% * 0.9856% (0.73 0.02 0.02) = 0.000% HB2 LEU 115 - QE PHE 72 11.56 +/- 0.68 0.007% * 1.1337% (0.84 0.02 0.02) = 0.000% HB2 GLN 17 - QE PHE 72 9.15 +/- 0.29 0.032% * 0.2377% (0.18 0.02 0.02) = 0.000% HG3 PRO 58 - QE PHE 72 12.41 +/- 0.60 0.006% * 1.1773% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - QE PHE 72 9.47 +/- 1.02 0.023% * 0.2377% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - QE PHE 72 12.11 +/- 0.66 0.005% * 0.8780% (0.65 0.02 0.02) = 0.000% HB3 GLU- 25 - QE PHE 72 19.13 +/- 0.46 0.000% * 0.4189% (0.31 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 193 (1.41, 6.99, 130.46 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 3.07, residual support = 35.6: HB3 LEU 67 - QE PHE 72 2.60 +/- 0.60 98.275% * 89.3072% (0.38 3.07 35.63) = 99.987% kept QB ALA 61 - QE PHE 72 6.82 +/- 0.51 0.554% * 0.8144% (0.53 0.02 0.02) = 0.005% QG LYS+ 66 - QE PHE 72 6.56 +/- 0.28 0.859% * 0.3446% (0.22 0.02 0.15) = 0.003% QB LEU 98 - QE PHE 72 9.07 +/- 0.50 0.132% * 1.0014% (0.65 0.02 0.02) = 0.002% HG12 ILE 19 - QE PHE 72 9.75 +/- 0.60 0.077% * 1.2930% (0.84 0.02 0.02) = 0.001% HB3 LYS+ 74 - QE PHE 72 10.51 +/- 0.47 0.042% * 1.3882% (0.90 0.02 0.02) = 0.001% HD3 LYS+ 121 - QE PHE 72 11.54 +/- 0.87 0.028% * 1.4289% (0.92 0.02 0.02) = 0.000% QB ALA 110 - QE PHE 72 11.84 +/- 0.49 0.020% * 1.1830% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QE PHE 72 15.70 +/- 1.00 0.004% * 1.5342% (0.99 0.02 0.02) = 0.000% HG LEU 80 - QE PHE 72 15.32 +/- 0.98 0.004% * 1.1240% (0.73 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 72 15.58 +/- 1.67 0.006% * 0.5810% (0.38 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 194 (1.00, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.12, residual support = 35.6: T QD1 LEU 67 - QE PHE 72 2.41 +/- 0.36 98.323% * 96.7046% (0.41 4.13 35.63) = 99.991% kept QD2 LEU 40 - QE PHE 72 5.22 +/- 0.50 1.401% * 0.5113% (0.45 0.02 0.02) = 0.008% T QD1 ILE 119 - QE PHE 72 7.52 +/- 0.38 0.164% * 0.6000% (0.53 0.02 0.02) = 0.001% HB VAL 75 - QE PHE 72 10.81 +/- 0.60 0.017% * 1.1179% (0.98 0.02 0.02) = 0.000% HB2 LEU 104 - QE PHE 72 9.20 +/- 0.51 0.042% * 0.2844% (0.25 0.02 0.02) = 0.000% QG2 ILE 103 - QE PHE 72 9.99 +/- 0.42 0.027% * 0.3520% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - QE PHE 72 10.65 +/- 1.06 0.019% * 0.2539% (0.22 0.02 0.02) = 0.000% QG2 VAL 108 - QE PHE 72 12.45 +/- 0.76 0.007% * 0.1760% (0.15 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 196 (0.89, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.681, support = 4.56, residual support = 20.5: HB3 LEU 63 - QE PHE 72 2.50 +/- 1.09 69.050% * 77.8284% (0.73 4.50 18.63) = 91.724% kept QG1 VAL 70 - QE PHE 72 3.11 +/- 0.46 22.565% * 21.4342% (0.18 5.14 41.73) = 8.255% kept QD1 LEU 40 - QE PHE 72 3.71 +/- 0.55 7.494% * 0.1469% (0.31 0.02 0.02) = 0.019% QG1 VAL 18 - QE PHE 72 5.53 +/- 0.63 0.886% * 0.1187% (0.25 0.02 3.11) = 0.002% QG1 VAL 108 - QE PHE 72 13.28 +/- 0.81 0.005% * 0.4718% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 197 (0.58, 6.99, 130.46 ppm): 7 chemical-shift based assignments, quality = 0.859, support = 3.65, residual support = 18.6: QD1 LEU 63 - QE PHE 72 2.96 +/- 0.71 55.726% * 51.8647% (0.98 3.25 18.63) = 58.707% kept QD2 LEU 63 - QE PHE 72 3.13 +/- 0.82 43.109% * 47.1539% (0.69 4.22 18.63) = 41.290% kept QD1 LEU 73 - QE PHE 72 8.03 +/- 0.21 0.192% * 0.3189% (0.98 0.02 32.80) = 0.001% QG2 VAL 41 - QE PHE 72 6.72 +/- 0.40 0.668% * 0.0570% (0.18 0.02 0.02) = 0.001% QD2 LEU 115 - QE PHE 72 8.65 +/- 0.38 0.136% * 0.2362% (0.73 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 72 8.38 +/- 0.58 0.160% * 0.1458% (0.45 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 72 13.56 +/- 0.59 0.009% * 0.2235% (0.69 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.673, support = 4.05, residual support = 38.7: QB ALA 64 - QE PHE 72 3.21 +/- 0.45 31.243% * 96.1874% (0.69 4.34 41.16) = 92.994% kept QG1 VAL 42 - QE PHE 72 2.61 +/- 0.62 68.750% * 3.2929% (0.49 0.21 5.82) = 7.006% kept QB ALA 47 - QE PHE 72 13.51 +/- 0.49 0.004% * 0.3918% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - QE PHE 72 14.26 +/- 0.85 0.003% * 0.1278% (0.20 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 199 (0.19, 6.99, 130.46 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 41.7: T QG2 VAL 70 - QE PHE 72 2.30 +/- 0.53 100.000% *100.0000% (0.90 4.44 41.73) = 100.000% kept Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 200 (2.85, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 2.82, residual support = 41.2: T HA ALA 64 - HZ PHE 72 3.30 +/- 0.41 99.498% * 98.5282% (0.65 2.82 41.16) = 99.997% kept QE LYS+ 66 - HZ PHE 72 8.31 +/- 0.62 0.496% * 0.5688% (0.53 0.02 0.15) = 0.003% HB3 ASN 35 - HZ PHE 72 17.43 +/- 0.55 0.006% * 0.9030% (0.84 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 201 (2.20, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.3, residual support = 41.7: T HB VAL 70 - HZ PHE 72 3.68 +/- 0.55 99.291% * 98.0558% (0.92 3.30 41.73) = 99.997% kept T QG GLN 17 - HZ PHE 72 10.58 +/- 0.43 0.229% * 0.6216% (0.97 0.02 0.02) = 0.001% T HB2 MET 96 - HZ PHE 72 9.90 +/- 0.79 0.408% * 0.3389% (0.53 0.02 0.02) = 0.001% HB2 LYS+ 38 - HZ PHE 72 15.15 +/- 0.72 0.027% * 0.2417% (0.38 0.02 0.02) = 0.000% HG2 GLU- 100 - HZ PHE 72 14.10 +/- 0.69 0.042% * 0.0994% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HZ PHE 72 22.44 +/- 0.49 0.002% * 0.6427% (1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 35.6: T HB2 LEU 67 - HZ PHE 72 2.50 +/- 0.41 99.400% * 93.3029% (0.45 2.96 35.63) = 99.995% kept HG2 PRO 68 - HZ PHE 72 8.59 +/- 1.15 0.333% * 1.1271% (0.80 0.02 0.02) = 0.004% HB VAL 18 - HZ PHE 72 7.78 +/- 1.14 0.194% * 0.3134% (0.22 0.02 3.11) = 0.001% HB ILE 19 - HZ PHE 72 10.81 +/- 0.32 0.022% * 1.0221% (0.73 0.02 0.02) = 0.000% HB2 LEU 115 - HZ PHE 72 13.16 +/- 0.87 0.007% * 1.1757% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HZ PHE 72 13.48 +/- 0.84 0.006% * 0.9105% (0.65 0.02 0.02) = 0.000% HG3 PRO 58 - HZ PHE 72 14.39 +/- 0.65 0.004% * 1.2209% (0.87 0.02 0.02) = 0.000% HB2 GLN 17 - HZ PHE 72 11.17 +/- 0.41 0.017% * 0.2465% (0.18 0.02 0.02) = 0.000% QB GLU- 15 - HZ PHE 72 11.63 +/- 0.94 0.015% * 0.2465% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - HZ PHE 72 22.45 +/- 0.52 0.000% * 0.4344% (0.31 0.02 0.02) = 0.000% Distance limit 4.15 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 = 35.6: HB3 LEU 67 - HZ PHE 72 3.47 +/- 0.42 96.418% * 88.9298% (0.38 2.96 35.63) = 99.977% kept QG LYS+ 66 - HZ PHE 72 6.75 +/- 0.43 2.535% * 0.3568% (0.22 0.02 0.15) = 0.011% QB ALA 61 - HZ PHE 72 8.35 +/- 0.40 0.634% * 0.8432% (0.53 0.02 0.02) = 0.006% QB LEU 98 - HZ PHE 72 10.37 +/- 0.51 0.165% * 1.0367% (0.65 0.02 0.02) = 0.002% HD3 LYS+ 121 - HZ PHE 72 12.01 +/- 1.23 0.084% * 1.4794% (0.92 0.02 0.02) = 0.001% HG12 ILE 19 - HZ PHE 72 12.04 +/- 0.63 0.068% * 1.3386% (0.84 0.02 0.02) = 0.001% HB3 LYS+ 74 - HZ PHE 72 12.94 +/- 0.51 0.046% * 1.4372% (0.90 0.02 0.02) = 0.001% QB ALA 110 - HZ PHE 72 13.87 +/- 0.60 0.030% * 1.2247% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HZ PHE 72 18.54 +/- 1.17 0.005% * 1.5884% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HZ PHE 72 18.15 +/- 1.14 0.006% * 1.1637% (0.73 0.02 0.02) = 0.000% QB ALA 12 - HZ PHE 72 18.33 +/- 1.82 0.008% * 0.6015% (0.38 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.0, residual support = 35.6: T QD1 LEU 67 - HZ PHE 72 2.25 +/- 0.73 98.773% * 96.6015% (0.41 4.00 35.63) = 99.993% kept QD2 LEU 40 - HZ PHE 72 5.86 +/- 0.43 0.940% * 0.5273% (0.45 0.02 0.02) = 0.005% T QD1 ILE 119 - HZ PHE 72 8.29 +/- 0.48 0.202% * 0.6188% (0.53 0.02 0.02) = 0.001% HB2 LEU 104 - HZ PHE 72 9.82 +/- 0.70 0.039% * 0.2933% (0.25 0.02 0.02) = 0.000% T HB VAL 75 - HZ PHE 72 13.18 +/- 0.66 0.008% * 1.1528% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - HZ PHE 72 11.02 +/- 0.63 0.021% * 0.3630% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ PHE 72 13.17 +/- 1.14 0.012% * 0.2618% (0.22 0.02 0.02) = 0.000% QG2 VAL 108 - HZ PHE 72 14.14 +/- 0.95 0.006% * 0.1815% (0.15 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 2 structures by 0.05 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.874, support = 2.99, residual support = 21.5: T HB3 LEU 63 - HZ PHE 72 3.15 +/- 0.95 64.875% * 77.5388% (0.95 3.11 18.63) = 87.392% kept T QG1 VAL 70 - HZ PHE 72 3.90 +/- 0.78 33.654% * 21.5551% (0.38 2.18 41.73) = 12.603% kept QG1 VAL 18 - HZ PHE 72 7.12 +/- 0.67 0.870% * 0.2568% (0.49 0.02 3.11) = 0.004% QD1 LEU 123 - HZ PHE 72 7.72 +/- 0.66 0.397% * 0.1044% (0.20 0.02 0.02) = 0.001% QD1 LEU 71 - HZ PHE 72 9.30 +/- 0.56 0.196% * 0.1044% (0.20 0.02 19.75) = 0.000% QG1 VAL 108 - HZ PHE 72 15.19 +/- 0.99 0.008% * 0.4406% (0.84 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.58, 6.71, 127.90 ppm): 7 chemical-shift based assignments, quality = 0.785, support = 2.37, residual support = 18.6: QD2 LEU 63 - HZ PHE 72 3.05 +/- 1.05 79.458% * 32.5921% (0.69 2.08 18.63) = 66.507% kept QD1 LEU 63 - HZ PHE 72 4.11 +/- 0.75 19.748% * 66.0331% (0.98 2.96 18.63) = 33.489% kept QD1 LEU 73 - HZ PHE 72 9.78 +/- 0.27 0.118% * 0.4467% (0.98 0.02 32.80) = 0.001% QD2 LEU 115 - HZ PHE 72 9.70 +/- 0.49 0.130% * 0.3309% (0.73 0.02 0.02) = 0.001% QD1 LEU 104 - HZ PHE 72 9.01 +/- 0.69 0.203% * 0.2043% (0.45 0.02 0.02) = 0.001% QG2 VAL 41 - HZ PHE 72 8.08 +/- 0.34 0.336% * 0.0798% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - HZ PHE 72 16.03 +/- 0.70 0.006% * 0.3130% (0.69 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 207 (0.19, 6.71, 127.90 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 41.7: T QG2 VAL 70 - HZ PHE 72 3.46 +/- 0.43 100.000% *100.0000% (0.90 4.44 41.73) = 100.000% kept Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 208 (10.56, 7.75, 128.42 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.89, residual support = 65.7: O HE1 TRP 87 - HD1 TRP 87 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.89 65.66) = 100.000% kept Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 209 (10.56, 7.61, 114.70 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 65.7: O HE1 TRP 87 - HZ2 TRP 87 2.85 +/- 0.00 99.999% * 99.9133% (0.98 1.00 65.66) = 100.000% kept HE1 TRP 87 - HN ILE 56 20.67 +/- 0.61 0.001% * 0.0867% (0.04 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 210 (7.13, 7.71, 120.66 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 65.7: O T HZ3 TRP 87 - HE3 TRP 87 2.49 +/- 0.00 99.917% * 97.2747% (0.98 1.00 65.66) = 99.998% kept QD PHE 97 - HE3 TRP 87 8.20 +/- 0.38 0.082% * 1.9804% (1.00 0.02 0.02) = 0.002% HE3 TRP 49 - HE3 TRP 87 22.16 +/- 0.49 0.000% * 0.7449% (0.38 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 211 (7.61, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 65.7: O HZ2 TRP 87 - HH2 TRP 87 2.52 +/- 0.00 99.951% * 95.7740% (0.99 1.00 65.66) = 99.999% kept HD21 ASN 28 - HH2 TRP 87 9.21 +/- 0.41 0.044% * 1.8943% (0.98 0.02 0.02) = 0.001% QE PHE 60 - HH2 TRP 87 14.33 +/- 0.84 0.003% * 0.9407% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HH2 TRP 87 17.45 +/- 0.47 0.001% * 0.7945% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HH2 TRP 87 20.71 +/- 0.63 0.000% * 0.5965% (0.31 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.22, 7.61, 114.70 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 1.0, residual support = 65.7: O HH2 TRP 87 - HZ2 TRP 87 2.52 +/- 0.00 99.023% * 97.3925% (0.90 1.00 65.66) = 100.000% kept HN PHE 59 - HN ILE 56 5.46 +/- 0.13 0.974% * 0.0262% (0.01 0.02 18.65) = 0.000% HN HIS 122 - HZ2 TRP 87 19.11 +/- 0.79 0.001% * 1.8141% (0.84 0.02 0.02) = 0.000% HN PHE 59 - HZ2 TRP 87 20.74 +/- 0.54 0.000% * 0.6039% (0.28 0.02 0.02) = 0.000% HN HIS 122 - HN ILE 56 16.00 +/- 0.28 0.002% * 0.0787% (0.04 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 56 20.71 +/- 0.63 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 213 (6.74, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 6.24: HZ2 TRP 27 - HZ2 TRP 87 2.52 +/- 0.42 99.992% * 99.3931% (0.87 0.75 6.24) = 100.000% kept HZ PHE 72 - HZ2 TRP 87 14.92 +/- 0.81 0.003% * 0.4715% (0.15 0.02 0.02) = 0.000% HZ2 TRP 27 - HN ILE 56 19.54 +/- 0.69 0.001% * 0.1150% (0.04 0.02 0.02) = 0.000% HZ PHE 72 - HN ILE 56 14.91 +/- 0.56 0.003% * 0.0205% (0.01 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 214 (7.35, 7.13, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.586, support = 0.0199, residual support = 0.0199: HD21 ASN 35 - HZ3 TRP 87 12.66 +/- 1.07 36.851% * 11.6802% (0.53 0.02 0.02) = 35.445% kept QE PHE 95 - HZ3 TRP 87 12.44 +/- 0.42 39.064% * 10.8062% (0.49 0.02 0.02) = 34.762% kept HN THR 23 - HZ3 TRP 87 15.61 +/- 0.44 9.996% * 11.6802% (0.53 0.02 0.02) = 9.615% kept HD2 HIS 22 - HZ3 TRP 87 17.43 +/- 1.02 5.441% * 20.4937% (0.92 0.02 0.02) = 9.182% kept HN LEU 67 - HZ3 TRP 87 18.01 +/- 0.48 4.249% * 19.9101% (0.90 0.02 0.02) = 6.966% kept HD1 TRP 49 - HZ3 TRP 87 20.76 +/- 0.60 1.823% * 22.0041% (0.99 0.02 0.02) = 3.304% kept QD PHE 55 - HZ3 TRP 87 19.62 +/- 0.64 2.577% * 3.4254% (0.15 0.02 0.02) = 0.727% Distance limit 3.44 A violated in 20 structures by 7.21 A, eliminated. Peak unassigned. Peak 215 (8.29, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.73, residual support = 22.3: HN ASP- 86 - HD1 TRP 87 4.00 +/- 0.10 99.627% * 97.7158% (0.38 3.73 22.33) = 99.997% kept HN GLU- 29 - HD1 TRP 87 11.37 +/- 0.30 0.195% * 1.1183% (0.80 0.02 0.02) = 0.002% HN GLN 30 - HD1 TRP 87 11.66 +/- 0.27 0.167% * 0.4311% (0.31 0.02 0.02) = 0.001% HN VAL 18 - HD1 TRP 87 18.56 +/- 0.58 0.010% * 0.7348% (0.53 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.75, residual support = 2.22: QD1 LEU 31 - HH2 TRP 87 4.06 +/- 0.25 100.000% *100.0000% (0.80 0.75 2.22) = 100.000% kept Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 2.0, residual support = 3.49: QD2 LEU 98 - HH2 TRP 87 2.24 +/- 0.55 98.044% * 93.8318% (0.53 2.00 3.49) = 99.973% kept QG2 VAL 41 - HH2 TRP 87 4.85 +/- 0.53 1.776% * 1.2951% (0.73 0.02 0.02) = 0.025% QD1 LEU 73 - HH2 TRP 87 8.01 +/- 0.55 0.104% * 0.7996% (0.45 0.02 0.02) = 0.001% QD1 LEU 80 - HH2 TRP 87 10.36 +/- 1.41 0.036% * 0.9383% (0.53 0.02 0.02) = 0.000% QD2 LEU 63 - HH2 TRP 87 12.12 +/- 0.81 0.008% * 1.7481% (0.98 0.02 0.02) = 0.000% QD1 LEU 63 - HH2 TRP 87 11.30 +/- 0.51 0.015% * 0.7996% (0.45 0.02 0.02) = 0.000% QD2 LEU 80 - HH2 TRP 87 10.97 +/- 0.75 0.015% * 0.2752% (0.15 0.02 0.02) = 0.000% T QD2 LEU 115 - HH2 TRP 87 16.14 +/- 0.50 0.002% * 0.3123% (0.18 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 3.49: QD1 LEU 98 - HH2 TRP 87 2.51 +/- 0.67 99.718% * 94.3481% (0.76 0.75 3.49) = 99.993% kept QD2 LEU 104 - HH2 TRP 87 8.50 +/- 0.63 0.255% * 2.3906% (0.73 0.02 0.02) = 0.006% QD1 ILE 19 - HH2 TRP 87 13.59 +/- 0.47 0.010% * 1.8639% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 87 14.06 +/- 0.67 0.007% * 0.8209% (0.25 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 87 13.93 +/- 0.62 0.009% * 0.5766% (0.18 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.41, 7.71, 120.66 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.02, residual support = 65.7: O T HB2 TRP 87 - HE3 TRP 87 2.59 +/- 0.04 99.998% * 99.3421% (1.00 3.02 65.66) = 100.000% kept T HB2 PHE 60 - HE3 TRP 87 15.91 +/- 0.35 0.002% * 0.6579% (1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 221 (0.96, 7.71, 120.66 ppm): 7 chemical-shift based assignments, quality = 0.911, support = 0.135, residual support = 0.103: T QD1 ILE 103 - HE3 TRP 87 3.59 +/- 0.57 92.105% * 47.0626% (0.95 0.13 0.10) = 94.732% kept QG2 ILE 103 - HE3 TRP 87 5.69 +/- 0.59 7.432% * 32.2808% (0.28 0.29 0.10) = 5.243% kept QD2 LEU 71 - HE3 TRP 87 13.31 +/- 2.08 0.066% * 6.8500% (0.87 0.02 0.02) = 0.010% QD2 LEU 40 - HE3 TRP 87 9.69 +/- 0.37 0.311% * 1.3830% (0.18 0.02 0.02) = 0.009% QG2 ILE 119 - HE3 TRP 87 16.39 +/- 0.51 0.013% * 7.8969% (1.00 0.02 0.02) = 0.002% QD1 LEU 67 - HE3 TRP 87 13.32 +/- 1.05 0.054% * 1.5628% (0.20 0.02 0.02) = 0.002% HG3 LYS+ 74 - HE3 TRP 87 15.66 +/- 0.44 0.019% * 2.9638% (0.38 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 222 (4.35, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.15, residual support = 65.7: HA TRP 87 - HD1 TRP 87 4.14 +/- 0.08 99.945% * 99.0876% (0.80 4.15 65.66) = 100.000% kept HA LYS+ 99 - HD1 TRP 87 15.00 +/- 0.40 0.045% * 0.0920% (0.15 0.02 0.02) = 0.000% HA PHE 59 - HD1 TRP 87 20.49 +/- 0.54 0.007% * 0.5754% (0.97 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 23.58 +/- 0.53 0.003% * 0.2451% (0.41 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 223 (3.79, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 4.31, residual support = 19.1: T HA VAL 83 - HD1 TRP 87 3.54 +/- 0.09 98.824% * 97.7276% (0.41 4.31 19.07) = 99.995% kept T HA VAL 24 - HD1 TRP 87 7.45 +/- 0.27 1.158% * 0.4137% (0.38 0.02 0.02) = 0.005% T HA LYS+ 38 - HD1 TRP 87 18.09 +/- 0.70 0.006% * 0.9885% (0.90 0.02 0.02) = 0.000% T HA GLU- 100 - HD1 TRP 87 16.48 +/- 0.63 0.010% * 0.4942% (0.45 0.02 0.02) = 0.000% HD2 PRO 58 - HD1 TRP 87 21.63 +/- 0.53 0.002% * 0.3760% (0.34 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.96, residual support = 65.7: O HB2 TRP 87 - HD1 TRP 87 3.81 +/- 0.02 99.987% * 99.4977% (1.00 3.96 65.66) = 100.000% kept T HB2 PHE 60 - HD1 TRP 87 17.00 +/- 0.55 0.013% * 0.5023% (1.00 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 225 (2.94, 7.75, 128.42 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.6, residual support = 22.3: T HB2 ASP- 86 - HD1 TRP 87 3.26 +/- 0.15 99.859% * 98.0725% (1.00 3.60 22.33) = 99.999% kept T HB2 ASN 28 - HD1 TRP 87 10.46 +/- 0.49 0.097% * 0.4560% (0.84 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 14.58 +/- 0.67 0.013% * 0.4371% (0.80 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 16.09 +/- 1.10 0.008% * 0.3964% (0.73 0.02 0.02) = 0.000% HB2 ASP- 78 - HD1 TRP 87 13.42 +/- 0.31 0.021% * 0.1215% (0.22 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 21.90 +/- 0.83 0.001% * 0.5164% (0.95 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 226 (2.48, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 3.49, residual support = 65.7: O HB3 TRP 87 - HD1 TRP 87 2.69 +/- 0.02 99.832% * 95.8748% (0.25 3.49 65.66) = 99.998% kept HG3 MET 96 - HD1 TRP 87 8.02 +/- 0.71 0.167% * 1.2466% (0.57 0.02 0.02) = 0.002% HG2 GLU- 36 - HD1 TRP 87 19.68 +/- 0.66 0.001% * 1.7632% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HD1 TRP 87 21.55 +/- 0.74 0.000% * 0.4358% (0.20 0.02 0.02) = 0.000% HG3 GLN 116 - HD1 TRP 87 24.59 +/- 0.60 0.000% * 0.6796% (0.31 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.07, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.6, residual support = 19.1: T QG2 VAL 83 - HD1 TRP 87 1.80 +/- 0.08 99.678% * 98.9419% (0.90 3.60 19.07) = 99.999% kept QD1 ILE 89 - HD1 TRP 87 5.31 +/- 0.33 0.179% * 0.3961% (0.65 0.02 13.18) = 0.001% QG2 VAL 43 - HD1 TRP 87 5.70 +/- 0.54 0.127% * 0.0829% (0.14 0.02 0.02) = 0.000% QD2 LEU 31 - HD1 TRP 87 7.84 +/- 0.64 0.017% * 0.5791% (0.95 0.02 2.22) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 228 (0.62, 7.75, 128.42 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 1.5, residual support = 19.0: QG1 VAL 83 - HD1 TRP 87 4.07 +/- 0.18 92.175% * 97.8019% (0.73 1.50 19.07) = 99.853% kept T QG2 ILE 89 - HD1 TRP 87 6.20 +/- 0.22 7.782% * 1.6988% (0.95 0.02 13.18) = 0.146% QD1 LEU 104 - HD1 TRP 87 14.76 +/- 0.83 0.044% * 0.4993% (0.28 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 229 (0.56, 7.61, 114.70 ppm): 16 chemical-shift based assignments, quality = 0.523, support = 0.746, residual support = 3.47: QD2 LEU 98 - HZ2 TRP 87 3.47 +/- 0.51 84.516% * 84.4550% (0.53 0.75 3.49) = 99.491% kept QG2 VAL 41 - HZ2 TRP 87 5.15 +/- 0.50 9.986% * 3.1084% (0.73 0.02 0.02) = 0.433% QD1 LEU 73 - HZ2 TRP 87 7.04 +/- 0.41 1.696% * 1.9191% (0.45 0.02 0.02) = 0.045% QD1 LEU 80 - HZ2 TRP 87 8.56 +/- 1.41 0.708% * 2.2521% (0.53 0.02 0.02) = 0.022% QD2 LEU 80 - HZ2 TRP 87 9.12 +/- 0.77 0.380% * 0.6605% (0.15 0.02 0.02) = 0.003% QD2 LEU 63 - HZ2 TRP 87 13.20 +/- 0.74 0.033% * 4.1959% (0.98 0.02 0.02) = 0.002% QD1 LEU 63 - HZ2 TRP 87 12.18 +/- 0.56 0.054% * 1.9191% (0.45 0.02 0.02) = 0.001% QD2 LEU 115 - HN ILE 56 6.75 +/- 0.25 1.923% * 0.0325% (0.01 0.02 0.02) = 0.001% QD1 LEU 63 - HN ILE 56 8.69 +/- 0.52 0.457% * 0.0833% (0.02 0.02 0.02) = 0.001% QD2 LEU 63 - HN ILE 56 10.51 +/- 0.86 0.196% * 0.1821% (0.04 0.02 0.02) = 0.000% QD2 LEU 115 - HZ2 TRP 87 17.23 +/- 0.53 0.007% * 0.7497% (0.18 0.02 0.02) = 0.000% QG2 VAL 41 - HN ILE 56 16.54 +/- 0.49 0.009% * 0.1349% (0.03 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 56 16.69 +/- 1.13 0.010% * 0.0977% (0.02 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 56 16.59 +/- 1.41 0.008% * 0.0977% (0.02 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 56 16.39 +/- 0.65 0.009% * 0.0833% (0.02 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 56 17.16 +/- 0.49 0.007% * 0.0287% (0.01 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 0.748, residual support = 2.22: QD1 LEU 31 - HZ2 TRP 87 3.10 +/- 0.24 96.199% * 92.4210% (0.15 0.75 2.22) = 99.697% kept QG2 VAL 43 - HZ2 TRP 87 5.81 +/- 0.77 3.773% * 7.1612% (0.45 0.02 0.02) = 0.303% QG2 VAL 43 - HN ILE 56 12.50 +/- 0.43 0.025% * 0.3108% (0.02 0.02 0.02) = 0.000% QD1 LEU 31 - HN ILE 56 18.52 +/- 0.91 0.003% * 0.1070% (0.01 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 231 (4.57, 7.11, 121.95 ppm): 7 chemical-shift based assignments, quality = 0.716, support = 1.8, residual support = 59.7: HA TRP 49 - HE3 TRP 49 4.75 +/- 0.07 76.538% * 56.3022% (0.69 1.93 70.95) = 83.741% kept HA CYS 50 - HE3 TRP 49 5.92 +/- 0.06 20.252% * 41.2099% (0.87 1.12 1.63) = 16.218% kept HA ALA 47 - HE3 TRP 49 8.22 +/- 0.19 2.890% * 0.6487% (0.76 0.02 17.06) = 0.036% HA1 GLY 109 - HE3 TRP 49 12.31 +/- 0.68 0.265% * 0.7090% (0.84 0.02 0.02) = 0.004% HA VAL 108 - HE3 TRP 49 16.44 +/- 0.79 0.046% * 0.5491% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HE3 TRP 49 22.00 +/- 0.55 0.008% * 0.4132% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HE3 TRP 49 30.72 +/- 0.28 0.001% * 0.1680% (0.20 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.02 A, kept. Peak 232 (7.36, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 0.02, residual support = 70.8: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.647% * 23.6887% (1.00 0.02 70.95) = 99.840% kept QE PHE 95 - HE3 TRP 49 13.51 +/- 0.49 0.291% * 8.9104% (0.38 0.02 0.02) = 0.110% HD2 HIS 22 - HE3 TRP 49 19.13 +/- 1.04 0.037% * 23.2713% (0.98 0.02 0.02) = 0.037% HN THR 23 - HE3 TRP 49 21.98 +/- 0.65 0.016% * 9.7604% (0.41 0.02 0.02) = 0.006% HN LEU 67 - HE3 TRP 49 24.92 +/- 0.19 0.007% * 19.0107% (0.80 0.02 0.02) = 0.006% HD21 ASN 35 - HE3 TRP 49 33.93 +/- 1.08 0.001% * 15.3585% (0.65 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 20 structures by 1.25 A, eliminated. Peak unassigned. Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.768, support = 0.0195, residual support = 62.6: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 77.589% * 16.7579% (0.84 0.02 70.95) = 88.202% kept QD PHE 55 - HH2 TRP 49 8.51 +/- 0.75 19.942% * 6.8436% (0.34 0.02 0.02) = 9.258% kept QE PHE 95 - HH2 TRP 49 12.14 +/- 0.75 2.260% * 15.3326% (0.76 0.02 0.02) = 2.351% HD2 HIS 22 - HH2 TRP 49 20.86 +/- 1.20 0.088% * 13.7814% (0.69 0.02 0.02) = 0.082% HN THR 23 - HH2 TRP 49 23.19 +/- 0.76 0.045% * 16.0651% (0.80 0.02 0.02) = 0.049% HN LEU 67 - HH2 TRP 49 24.63 +/- 0.33 0.030% * 20.0629% (1.00 0.02 0.02) = 0.041% HE3 TRP 27 - HH2 TRP 49 23.48 +/- 0.52 0.041% * 5.5782% (0.28 0.02 0.02) = 0.015% HD21 ASN 35 - HH2 TRP 49 33.31 +/- 1.09 0.005% * 5.5782% (0.28 0.02 0.02) = 0.002% Distance limit 3.76 A violated in 20 structures by 2.64 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.725, support = 3.12, residual support = 51.3: HA TRP 49 - HD1 TRP 49 4.01 +/- 0.08 50.277% * 42.9908% (0.69 3.73 70.95) = 67.285% kept HA ALA 47 - HD1 TRP 49 4.18 +/- 0.14 39.254% * 16.2519% (0.76 1.27 17.06) = 19.859% kept HA CYS 50 - HD1 TRP 49 5.27 +/- 0.32 10.315% * 40.0307% (0.87 2.75 1.63) = 12.854% kept HA1 GLY 109 - HD1 TRP 49 11.02 +/- 0.76 0.124% * 0.2801% (0.84 0.02 0.02) = 0.001% HA VAL 108 - HD1 TRP 49 14.62 +/- 1.05 0.023% * 0.2169% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 18.41 +/- 0.71 0.005% * 0.1632% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HD1 TRP 49 27.73 +/- 0.37 0.000% * 0.0664% (0.20 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 239 (9.86, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.86, residual support = 73.5: HN PHE 95 - QD PHE 95 3.27 +/- 0.31 100.000% *100.0000% (0.61 3.86 73.47) = 100.000% kept Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 240 (5.96, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.44, residual support = 73.5: T HA PHE 95 - QD PHE 95 2.33 +/- 0.31 100.000% *100.0000% (0.98 3.44 73.47) = 100.000% kept Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 241 (4.29, 7.02, 132.19 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 4.71: HA ASP- 44 - QD PHE 95 2.80 +/- 0.47 99.869% * 93.1915% (0.90 2.00 4.71) = 99.999% kept HA ILE 103 - QD PHE 95 10.81 +/- 0.14 0.044% * 0.7546% (0.73 0.02 0.02) = 0.000% HB THR 77 - QD PHE 95 11.80 +/- 0.37 0.027% * 0.8679% (0.84 0.02 0.02) = 0.000% HA SER 85 - QD PHE 95 14.27 +/- 0.45 0.009% * 0.8679% (0.84 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 95 11.91 +/- 0.20 0.025% * 0.2889% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - QD PHE 95 15.50 +/- 0.37 0.005% * 0.7546% (0.73 0.02 0.02) = 0.000% HA1 GLY 51 - QD PHE 95 13.57 +/- 0.26 0.011% * 0.2056% (0.20 0.02 0.02) = 0.000% HA THR 39 - QD PHE 95 15.47 +/- 0.38 0.005% * 0.2889% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - QD PHE 95 16.14 +/- 0.38 0.004% * 0.3545% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 95 19.87 +/- 1.09 0.001% * 0.6722% (0.65 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 95 25.22 +/- 1.78 0.000% * 0.7941% (0.76 0.02 0.02) = 0.000% HA MET 11 - QD PHE 95 27.67 +/- 1.80 0.000% * 0.9592% (0.92 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 242 (3.19, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.0, residual support = 73.5: O T HB2 PHE 95 - QD PHE 95 2.30 +/- 0.05 100.000% *100.0000% (0.97 3.00 73.47) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 243 (2.54, 7.02, 132.19 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 73.5: O T HB3 PHE 95 - QD PHE 95 2.65 +/- 0.11 99.904% * 99.2275% (0.99 3.31 73.47) = 99.999% kept HG2 GLN 116 - QD PHE 95 8.68 +/- 0.63 0.096% * 0.6045% (1.00 0.02 0.02) = 0.001% HG2 GLU- 25 - QD PHE 95 20.81 +/- 0.45 0.000% * 0.1681% (0.28 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 244 (2.40, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 48.7: T HB VAL 107 - QD PHE 95 2.49 +/- 0.33 99.452% * 98.6593% (0.92 3.85 48.74) = 99.998% kept QE LYS+ 112 - QD PHE 95 7.19 +/- 0.86 0.362% * 0.2922% (0.53 0.02 0.02) = 0.001% HB3 PHE 45 - QD PHE 95 7.45 +/- 0.36 0.182% * 0.2922% (0.53 0.02 1.89) = 0.001% QG GLU- 79 - QD PHE 95 14.82 +/- 0.77 0.003% * 0.2922% (0.53 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 17.61 +/- 0.83 0.001% * 0.4640% (0.84 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 245 (1.36, 7.02, 132.19 ppm): 16 chemical-shift based assignments, quality = 0.759, support = 0.749, residual support = 4.65: HB3 ASP- 44 - QD PHE 95 2.60 +/- 0.59 92.656% * 47.1873% (0.76 0.75 4.71) = 96.338% kept HB2 LEU 63 - QD PHE 95 5.31 +/- 0.53 4.049% * 39.9432% (0.65 0.75 2.95) = 3.564% kept HB3 PRO 93 - QD PHE 95 5.29 +/- 0.31 2.255% * 1.6465% (1.00 0.02 0.02) = 0.082% HB VAL 42 - QD PHE 95 6.82 +/- 0.28 0.500% * 0.5082% (0.31 0.02 1.49) = 0.006% HG3 LYS+ 106 - QD PHE 95 8.35 +/- 0.77 0.139% * 0.9987% (0.61 0.02 0.02) = 0.003% QB ALA 84 - QD PHE 95 10.01 +/- 0.34 0.050% * 1.6429% (1.00 0.02 0.02) = 0.002% HG2 LYS+ 111 - QD PHE 95 8.17 +/- 0.36 0.147% * 0.5082% (0.31 0.02 0.02) = 0.002% HG LEU 98 - QD PHE 95 10.08 +/- 1.01 0.044% * 1.5890% (0.97 0.02 0.02) = 0.002% HB2 LYS+ 112 - QD PHE 95 9.27 +/- 0.39 0.070% * 0.8015% (0.49 0.02 0.02) = 0.001% HB3 LEU 73 - QD PHE 95 10.12 +/- 0.52 0.047% * 0.6180% (0.38 0.02 0.02) = 0.001% HG3 LYS+ 65 - QD PHE 95 11.67 +/- 0.63 0.023% * 0.5082% (0.31 0.02 0.02) = 0.000% QB ALA 124 - QD PHE 95 14.01 +/- 0.46 0.006% * 1.4767% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - QD PHE 95 13.17 +/- 0.67 0.009% * 0.8663% (0.53 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 95 15.48 +/- 0.79 0.003% * 0.6180% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 95 16.54 +/- 0.65 0.002% * 0.6769% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD PHE 95 17.57 +/- 0.39 0.002% * 0.4106% (0.25 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.27, residual support = 48.7: T QG2 VAL 107 - QD PHE 95 1.91 +/- 0.19 99.987% * 98.9916% (0.99 4.27 48.74) = 100.000% kept HG13 ILE 103 - QD PHE 95 9.80 +/- 0.36 0.007% * 0.3747% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD PHE 95 10.72 +/- 0.52 0.004% * 0.4059% (0.87 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 11.48 +/- 0.48 0.003% * 0.2278% (0.49 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.59, 7.02, 132.19 ppm): 7 chemical-shift based assignments, quality = 0.895, support = 1.37, residual support = 2.95: QD1 LEU 63 - QD PHE 95 3.06 +/- 0.50 86.598% * 93.3607% (0.90 1.38 2.95) = 99.822% kept T QD2 LEU 115 - QD PHE 95 4.89 +/- 0.48 7.730% * 1.4999% (0.99 0.02 4.32) = 0.143% QD2 LEU 63 - QD PHE 95 4.99 +/- 0.36 5.454% * 0.4671% (0.31 0.02 2.95) = 0.031% QD1 LEU 73 - QD PHE 95 9.87 +/- 0.57 0.111% * 1.3571% (0.90 0.02 0.02) = 0.002% QD1 LEU 104 - QD PHE 95 10.66 +/- 0.55 0.061% * 1.2640% (0.84 0.02 0.02) = 0.001% QD2 LEU 80 - QD PHE 95 12.54 +/- 0.47 0.024% * 1.4833% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 95 12.83 +/- 0.49 0.022% * 0.5679% (0.38 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 248 (0.38, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.646, support = 0.749, residual support = 1.49: T QG1 VAL 42 - QD PHE 95 3.89 +/- 0.21 94.752% * 93.8162% (0.65 0.75 1.49) = 99.887% kept QB ALA 64 - QD PHE 95 7.01 +/- 0.46 3.098% * 2.0347% (0.53 0.02 0.02) = 0.071% T QB ALA 47 - QD PHE 95 9.08 +/- 0.33 0.649% * 2.9555% (0.76 0.02 0.02) = 0.022% HG2 LYS+ 112 - QD PHE 95 8.04 +/- 0.97 1.502% * 1.1936% (0.31 0.02 0.02) = 0.020% Distance limit 4.05 A violated in 0 structures by 0.02 A, kept. Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.19, residual support = 8.23: HA ILE 119 - HD2 HIS 122 2.17 +/- 0.20 98.749% * 97.6265% (0.73 3.19 8.23) = 99.994% kept HA THR 118 - HD2 HIS 122 4.59 +/- 0.08 1.245% * 0.4775% (0.57 0.02 2.42) = 0.006% HD3 PRO 58 - HD2 HIS 122 11.80 +/- 0.32 0.004% * 0.2603% (0.31 0.02 0.02) = 0.000% HA2 GLY 109 - HD2 HIS 122 15.45 +/- 0.18 0.001% * 0.2345% (0.28 0.02 0.02) = 0.000% HA VAL 75 - HD2 HIS 122 18.70 +/- 0.39 0.000% * 0.4775% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 19.48 +/- 0.50 0.000% * 0.3781% (0.45 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 24.22 +/- 0.19 0.000% * 0.5456% (0.65 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 250 (3.47, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.37, residual support = 67.8: O T HB2 HIS 122 - HD2 HIS 122 3.94 +/- 0.01 99.755% * 98.3761% (0.49 3.37 67.79) = 99.998% kept HA LYS+ 112 - HD2 HIS 122 10.92 +/- 0.23 0.223% * 0.9161% (0.76 0.02 0.02) = 0.002% HB THR 46 - HD2 HIS 122 16.34 +/- 0.44 0.020% * 0.2989% (0.25 0.02 0.02) = 0.000% HB2 HIS 22 - HD2 HIS 122 25.35 +/- 0.56 0.001% * 0.4089% (0.34 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 251 (2.76, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.8, residual support = 67.8: O T HB3 HIS 122 - HD2 HIS 122 2.87 +/- 0.02 99.399% * 99.2009% (0.97 3.80 67.79) = 99.998% kept QE LYS+ 121 - HD2 HIS 122 6.85 +/- 0.47 0.600% * 0.3720% (0.69 0.02 50.25) = 0.002% HG2 GLN 30 - HD2 HIS 122 20.90 +/- 0.53 0.001% * 0.1206% (0.22 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 HIS 122 24.53 +/- 0.65 0.000% * 0.3066% (0.57 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 252 (1.88, 6.83, 120.22 ppm): 13 chemical-shift based assignments, quality = 0.387, support = 0.0194, residual support = 0.0194: HB3 ASP- 105 - HD2 HIS 122 6.15 +/- 0.32 87.851% * 4.4223% (0.34 0.02 0.02) = 80.990% kept QB LYS+ 106 - HD2 HIS 122 10.05 +/- 0.31 4.667% * 8.3868% (0.65 0.02 0.02) = 8.160% kept HB3 PRO 58 - HD2 HIS 122 11.07 +/- 0.28 2.786% * 7.8633% (0.61 0.02 0.02) = 4.567% kept HB ILE 56 - HD2 HIS 122 12.80 +/- 0.40 1.159% * 12.7077% (0.98 0.02 0.02) = 3.070% kept HG3 PRO 68 - HD2 HIS 122 12.33 +/- 1.60 2.249% * 3.2327% (0.25 0.02 0.02) = 1.516% HB ILE 103 - HD2 HIS 122 13.98 +/- 0.37 0.645% * 3.6046% (0.28 0.02 0.02) = 0.485% HB3 LYS+ 38 - HD2 HIS 122 18.35 +/- 0.68 0.130% * 12.9357% (1.00 0.02 0.02) = 0.352% HB2 MET 92 - HD2 HIS 122 18.31 +/- 0.49 0.130% * 10.3811% (0.80 0.02 0.02) = 0.282% HB3 GLN 30 - HD2 HIS 122 19.11 +/- 0.48 0.100% * 11.9677% (0.92 0.02 0.02) = 0.250% QB LYS+ 33 - HD2 HIS 122 18.63 +/- 0.57 0.118% * 5.8124% (0.45 0.02 0.02) = 0.143% HG2 ARG+ 54 - HD2 HIS 122 19.52 +/- 0.49 0.091% * 4.0014% (0.31 0.02 0.02) = 0.076% HB3 GLN 90 - HD2 HIS 122 22.19 +/- 0.71 0.043% * 6.8209% (0.53 0.02 0.02) = 0.061% QB LYS+ 81 - HD2 HIS 122 23.31 +/- 0.35 0.031% * 7.8633% (0.61 0.02 0.02) = 0.050% Distance limit 4.32 A violated in 20 structures by 1.74 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.923, support = 5.6, residual support = 50.2: HB2 LYS+ 121 - HD2 HIS 122 3.88 +/- 0.26 95.102% * 97.8095% (0.92 5.60 50.25) = 99.990% kept HB2 LEU 123 - HD2 HIS 122 6.58 +/- 0.36 4.583% * 0.1992% (0.53 0.02 31.52) = 0.010% QD LYS+ 65 - HD2 HIS 122 12.50 +/- 0.45 0.093% * 0.3581% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HD2 HIS 122 15.85 +/- 1.16 0.024% * 0.2893% (0.76 0.02 0.02) = 0.000% QB ALA 57 - HD2 HIS 122 12.47 +/- 0.20 0.091% * 0.0584% (0.15 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 15.66 +/- 0.31 0.023% * 0.2143% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 HIS 122 15.44 +/- 0.91 0.027% * 0.1421% (0.38 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 HIS 122 18.17 +/- 0.59 0.010% * 0.3777% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD2 HIS 122 14.96 +/- 0.52 0.031% * 0.1053% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 21.89 +/- 0.56 0.003% * 0.3711% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HD2 HIS 122 17.12 +/- 0.54 0.014% * 0.0749% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 254 (1.53, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.977, support = 4.82, residual support = 50.2: HB3 LYS+ 121 - HD2 HIS 122 3.89 +/- 0.23 90.553% * 71.6356% (1.00 4.80 50.25) = 96.865% kept HD2 LYS+ 121 - HD2 HIS 122 5.96 +/- 0.42 7.755% * 27.0265% (0.34 5.30 50.25) = 3.130% kept QD LYS+ 66 - HD2 HIS 122 8.23 +/- 0.85 1.292% * 0.2170% (0.73 0.02 0.02) = 0.004% HG LEU 104 - HD2 HIS 122 11.08 +/- 0.48 0.184% * 0.2982% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 111 - HD2 HIS 122 12.58 +/- 0.28 0.083% * 0.2884% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD2 HIS 122 12.26 +/- 0.39 0.102% * 0.0831% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 HIS 122 16.32 +/- 0.60 0.018% * 0.2827% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 33 - HD2 HIS 122 19.32 +/- 1.27 0.007% * 0.1019% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HD2 HIS 122 18.91 +/- 0.42 0.007% * 0.0665% (0.22 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 255 (0.98, 6.83, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.172, support = 2.28, residual support = 8.08: QG2 ILE 119 - HD2 HIS 122 4.01 +/- 0.17 73.471% * 79.7937% (0.18 2.32 8.23) = 98.267% kept QD1 LEU 67 - HD2 HIS 122 5.83 +/- 2.17 24.346% * 3.9182% (1.00 0.02 1.04) = 1.599% QD2 LEU 40 - HD2 HIS 122 7.64 +/- 0.45 1.626% * 3.9269% (1.00 0.02 0.02) = 0.107% QG2 ILE 103 - HD2 HIS 122 9.83 +/- 0.30 0.341% * 3.7897% (0.97 0.02 0.02) = 0.022% QD1 ILE 103 - HD2 HIS 122 11.93 +/- 0.97 0.127% * 1.2120% (0.31 0.02 0.02) = 0.003% QD2 LEU 71 - HD2 HIS 122 13.12 +/- 0.74 0.064% * 1.6144% (0.41 0.02 0.02) = 0.002% HG3 LYS+ 74 - HD2 HIS 122 17.61 +/- 0.94 0.011% * 3.5218% (0.90 0.02 0.02) = 0.001% T HB VAL 75 - HD2 HIS 122 16.51 +/- 0.70 0.015% * 2.2232% (0.57 0.02 0.02) = 0.001% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.84, 6.83, 120.22 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.51, residual support = 31.5: QD1 LEU 123 - HD2 HIS 122 4.01 +/- 0.27 92.282% * 52.7407% (0.49 4.53 31.52) = 95.719% kept QD2 LEU 123 - HD2 HIS 122 6.59 +/- 0.33 4.679% * 46.3999% (0.49 3.99 31.52) = 4.269% kept HB3 LEU 104 - HD2 HIS 122 9.07 +/- 0.50 0.771% * 0.3993% (0.84 0.02 0.02) = 0.006% QG1 VAL 70 - HD2 HIS 122 7.62 +/- 0.45 2.076% * 0.1329% (0.28 0.02 0.02) = 0.005% QG1 VAL 18 - HD2 HIS 122 11.84 +/- 0.55 0.149% * 0.0946% (0.20 0.02 0.02) = 0.000% QD1 LEU 71 - HD2 HIS 122 14.50 +/- 0.58 0.044% * 0.2327% (0.49 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.985, residual support = 2.42: T QG2 THR 118 - HD2 HIS 122 2.96 +/- 0.09 100.000% *100.0000% (0.69 0.99 2.42) = 100.000% kept Distance limit 3.07 A violated in 0 structures by 0.01 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 = 1.28, residual support = 17.1: HB3 LEU 73 - HE3 TRP 27 3.54 +/- 0.50 90.064% * 86.2545% (0.94 1.28 17.07) = 99.958% kept HG3 LYS+ 65 - HN LEU 67 5.95 +/- 0.44 5.055% * 0.2170% (0.15 0.02 0.02) = 0.014% HG3 LYS+ 33 - HE3 TRP 27 10.31 +/- 1.05 0.273% * 1.4197% (0.99 0.02 0.02) = 0.005% HB VAL 42 - HE3 TRP 27 9.84 +/- 0.34 0.241% * 1.3947% (0.97 0.02 0.02) = 0.004% QB LEU 98 - HE3 TRP 27 9.02 +/- 0.49 0.417% * 0.8056% (0.56 0.02 0.02) = 0.004% HB VAL 42 - HN LEU 67 7.56 +/- 0.56 1.230% * 0.2170% (0.15 0.02 0.02) = 0.003% HB2 LEU 80 - HE3 TRP 27 7.82 +/- 0.78 1.055% * 0.2492% (0.17 0.02 3.50) = 0.003% HB3 LYS+ 74 - HE3 TRP 27 8.33 +/- 0.51 0.587% * 0.4392% (0.31 0.02 0.02) = 0.003% QB ALA 84 - HE3 TRP 27 9.28 +/- 0.47 0.352% * 0.2816% (0.20 0.02 0.02) = 0.001% HG LEU 98 - HE3 TRP 27 9.76 +/- 1.18 0.425% * 0.1926% (0.13 0.02 0.02) = 0.001% QB ALA 12 - HE3 TRP 27 17.53 +/- 2.23 0.029% * 1.1885% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 106 - HE3 TRP 27 15.23 +/- 1.41 0.024% * 1.0874% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HE3 TRP 27 17.44 +/- 0.95 0.008% * 1.3947% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 102 - HE3 TRP 27 17.47 +/- 0.79 0.008% * 1.3135% (0.91 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 67 13.46 +/- 0.29 0.037% * 0.2094% (0.15 0.02 0.02) = 0.000% HB3 PRO 93 - HE3 TRP 27 15.88 +/- 0.63 0.014% * 0.3168% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 67 13.81 +/- 0.47 0.031% * 0.1253% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 67 15.81 +/- 1.06 0.015% * 0.2209% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 67 17.20 +/- 1.66 0.014% * 0.1849% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 67 16.63 +/- 1.01 0.012% * 0.1692% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 67 14.45 +/- 1.16 0.028% * 0.0616% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 67 14.59 +/- 0.46 0.021% * 0.0683% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HE3 TRP 27 20.43 +/- 1.00 0.003% * 0.3956% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HE3 TRP 27 25.04 +/- 0.54 0.001% * 1.2343% (0.86 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 67 19.34 +/- 0.41 0.004% * 0.1921% (0.13 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 67 14.84 +/- 0.93 0.026% * 0.0300% (0.02 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 67 16.13 +/- 0.29 0.013% * 0.0493% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 67 21.23 +/- 0.96 0.003% * 0.2044% (0.14 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 67 18.61 +/- 0.35 0.005% * 0.0438% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 67 21.70 +/- 1.12 0.002% * 0.0388% (0.03 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 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 : 146 with multiple volume contributions : 54 eliminated by violation filter : 22 Peaks: selected : 240 without assignment : 35 with assignment : 205 with unique assignment : 169 with multiple assignment : 36 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 : 173 Atoms with eliminated volume contribution > 2.5: QD PHE 59 3.0 QD PHE 97 4.9