============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 2 0.840 -5.856 31.813 62.687 -99.200 -91.000 PHE 3 1.000 -13.410 32.637 60.015 -99.200 -91.000 PHE 8 1.000 -0.346 29.755 53.606 -99.200 -91.000 TYR 33 0.840 8.650 42.970 52.455 -99.200 -91.000 HIS 37 0.900 10.054 47.710 49.875 -99.200 -91.000 PHE 45 1.000 11.172 32.994 46.089 -99.200 -91.000 TYR 70 0.840 3.342 39.948 53.274 -99.200 -91.000 TYR 76 0.840 17.280 35.382 53.057 -99.200 -91.000 TYR 85 0.840 -1.056 30.304 47.885 -99.200 -91.000 PHE 86 1.000 2.679 29.605 44.273 -99.200 -91.000 PHE 102 1.000 7.429 21.560 31.740 -99.200 -91.000 TYR 106 0.840 13.764 19.409 29.192 -99.200 -91.000 TYR 108 0.840 9.690 10.283 23.472 -99.200 -91.000 TYR 138 0.840 5.171 38.236 32.341 -99.200 -91.000 PHE 139 1.000 8.336 37.180 42.928 -99.200 -91.000 PHE 166 1.000 6.820 21.559 37.420 -99.200 -91.000 HIS 167 0.900 1.457 20.099 45.200 -99.200 -91.000 HIS 188 0.900 14.152 26.241 27.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kuqA1 LEU 1069 HA -0.04 -0.06 0.24 -0.75 4.35 3.74 3kuqA1 LEU 1069 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 3kuqA1 LEU 1069 HB3 0.06 -0.00 -0.04 -0.04 1.64 1.62 3kuqA1 LEU 1069 HG -0.36 0.03 -0.05 -0.04 1.64 1.22 3kuqA1 LEU 1069 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.86 3kuqA1 LEU 1069 HD23 0.14 0.00 -0.02 -0.04 0.89 0.97 3kuqA1 TYR 1070 H -0.11 0.11 0.11 -0.55 8.29 7.84 3kuqA1 TYR 1070 HA -0.05 0.22 0.60 -0.75 4.56 4.57 3kuqA1 TYR 1070 HB2 -0.07 0.01 -0.03 -0.04 3.06 2.93 3kuqA1 TYR 1070 HB3 -0.13 -0.05 0.13 -0.04 2.98 2.89 3kuqA1 TYR 1070 HD2 -0.04 0.06 -0.15 -0.04 7.15 6.98 3kuqA1 TYR 1070 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.74 3kuqA1 PHE 1071 H -0.10 0.75 0.22 -0.55 8.34 8.66 3kuqA1 PHE 1071 HA -0.27 0.08 0.94 -0.75 4.62 4.62 3kuqA1 PHE 1071 HB2 -0.10 0.11 0.12 -0.04 3.15 3.24 3kuqA1 PHE 1071 HB3 -0.11 0.02 -0.00 -0.04 3.06 2.92 3kuqA1 PHE 1071 HD2 -0.05 0.05 -0.07 -0.04 7.28 7.17 3kuqA1 PHE 1071 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.24 3kuqA1 PHE 1071 HZ -0.01 -0.04 -0.05 -0.04 7.32 7.18 3kuqA1 GLN 1072 H -0.48 0.14 0.03 -0.55 8.47 7.62 3kuqA1 GLN 1072 HA -0.32 -0.00 0.46 -0.75 4.36 3.75 3kuqA1 GLN 1072 HB2 -0.24 0.00 0.07 -0.04 2.15 1.94 3kuqA1 GLN 1072 HB3 -0.09 0.02 0.08 -0.04 2.02 1.99 3kuqA1 GLN 1072 HG2 0.01 0.06 -0.19 -0.04 2.40 2.25 3kuqA1 GLN 1072 HG3 0.07 -0.05 0.03 -0.04 2.39 2.40 3kuqA1 GLN 1072 HE21 0.04 -0.01 -0.03 -0.04 6.97 6.93 3kuqA1 GLN 1072 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 3kuqA1 GLY 1073 H 0.04 0.06 0.21 -0.55 8.43 8.19 3kuqA1 GLY 1073 HA2 0.09 0.11 0.36 -0.51 4.01 4.06 3kuqA1 GLY 1073 HA3 0.03 0.12 0.51 -0.51 4.01 4.16 3kuqA1 SER 1074 H 0.04 0.24 -0.06 -0.55 8.46 8.13 3kuqA1 SER 1074 HA 0.00 0.14 0.48 -0.75 4.49 4.36 3kuqA1 SER 1074 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.93 3kuqA1 SER 1074 HB3 0.04 -0.02 -0.03 -0.04 3.93 3.89 3kuqA1 VAL 1075 H 0.12 -0.15 -0.26 -0.55 8.24 7.41 3kuqA1 VAL 1075 HA 0.01 0.19 0.73 -0.75 4.13 4.30 3kuqA1 VAL 1075 HB 0.10 -0.08 -0.05 -0.04 2.12 2.05 3kuqA1 VAL 1075 HG13 -0.27 -0.02 -0.13 -0.04 0.97 0.51 3kuqA1 VAL 1075 HG23 0.01 0.05 -0.22 -0.04 0.95 0.74 3kuqA1 PHE 1076 H 0.35 -0.02 0.04 -0.55 8.34 8.16 3kuqA1 PHE 1076 HA 0.00 0.12 0.48 -0.75 4.62 4.47 3kuqA1 PHE 1076 HB2 0.04 -0.09 0.15 -0.04 3.15 3.21 3kuqA1 PHE 1076 HB3 0.02 0.10 -0.00 -0.04 3.06 3.13 3kuqA1 PHE 1076 HD2 0.07 0.02 -0.07 -0.04 7.28 7.27 3kuqA1 PHE 1076 HE2 0.11 0.07 -0.03 -0.04 7.38 7.49 3kuqA1 PHE 1076 HZ 0.09 -0.01 -0.08 -0.04 7.32 7.27 3kuqA1 GLY 1077 H -0.09 0.20 0.01 -0.55 8.43 8.00 3kuqA1 GLY 1077 HA2 -0.01 0.43 0.31 -0.51 4.01 4.23 3kuqA1 GLY 1077 HA3 0.03 0.08 0.68 -0.51 4.01 4.28 3kuqA1 VAL 1078 H -0.03 0.31 -0.38 -0.55 8.24 7.58 3kuqA1 VAL 1078 HA -0.02 0.11 0.59 -0.75 4.13 4.06 3kuqA1 VAL 1078 HB -0.01 0.08 -0.04 -0.04 2.12 2.11 3kuqA1 VAL 1078 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.79 3kuqA1 VAL 1078 HG23 -0.00 0.05 -0.36 -0.04 0.95 0.59 3kuqA1 PRO 1079 HA -0.04 0.13 0.59 -0.51 4.44 4.62 3kuqA1 PRO 1079 HB2 -0.02 -0.25 0.02 -0.04 2.28 1.99 3kuqA1 PRO 1079 HB3 -0.02 0.08 0.15 -0.04 2.02 2.19 3kuqA1 PRO 1079 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.07 3kuqA1 PRO 1079 HG3 -0.01 0.13 0.13 -0.04 2.03 2.24 3kuqA1 PRO 1079 HD2 -0.02 0.03 0.21 -0.04 3.68 3.86 3kuqA1 PRO 1079 HD3 -0.02 0.27 0.29 -0.04 3.65 4.16 3kuqA1 LEU 1080 H -0.02 0.19 0.21 -0.55 8.37 8.20 3kuqA1 LEU 1080 HA 0.01 0.31 0.51 -0.75 4.35 4.43 3kuqA1 LEU 1080 HB2 -0.01 -0.09 0.15 -0.04 1.64 1.65 3kuqA1 LEU 1080 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 3kuqA1 LEU 1080 HG 0.00 0.04 0.12 -0.04 1.64 1.75 3kuqA1 LEU 1080 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.80 3kuqA1 LEU 1080 HD23 0.07 0.05 0.04 -0.04 0.89 1.01 3kuqA1 THR 1081 H -0.01 0.09 -0.15 -0.55 8.28 7.66 3kuqA1 THR 1081 HA -0.01 0.05 0.35 -0.75 4.39 4.03 3kuqA1 THR 1081 HB -0.01 0.06 0.00 -0.04 4.32 4.33 3kuqA1 THR 1081 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.22 3kuqA1 VAL 1082 H -0.01 0.19 -0.25 -0.55 8.24 7.62 3kuqA1 VAL 1082 HA -0.02 0.03 0.49 -0.75 4.13 3.88 3kuqA1 VAL 1082 HB -0.02 0.19 0.09 -0.04 2.12 2.34 3kuqA1 VAL 1082 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 3kuqA1 VAL 1082 HG23 -0.02 -0.02 0.04 -0.04 0.95 0.91 3kuqA1 ASN 1083 H -0.01 0.39 -0.18 -0.55 8.53 8.18 3kuqA1 ASN 1083 HA -0.01 0.03 0.44 -0.75 4.76 4.47 3kuqA1 ASN 1083 HB2 0.00 0.13 0.17 -0.04 2.88 3.14 3kuqA1 ASN 1083 HB3 -0.01 0.03 -0.15 -0.04 2.79 2.62 3kuqA1 ASN 1083 HD21 0.09 -0.02 0.01 -0.04 7.03 7.06 3kuqA1 ASN 1083 HD22 0.05 0.54 0.19 -0.04 7.74 8.48 3kuqA1 VAL 1084 H -0.01 0.39 -0.30 -0.55 8.24 7.77 3kuqA1 VAL 1084 HA -0.01 -0.07 0.16 -0.75 4.13 3.46 3kuqA1 VAL 1084 HB -0.01 0.12 0.07 -0.04 2.12 2.26 3kuqA1 VAL 1084 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.72 3kuqA1 VAL 1084 HG23 -0.00 0.01 -0.20 -0.04 0.95 0.72 3kuqA1 GLN 1085 H -0.01 0.47 -0.08 -0.55 8.47 8.30 3kuqA1 GLN 1085 HA -0.01 -0.02 0.42 -0.75 4.36 3.99 3kuqA1 GLN 1085 HB2 -0.02 0.21 0.18 -0.04 2.15 2.48 3kuqA1 GLN 1085 HB3 -0.02 -0.04 -0.04 -0.04 2.02 1.88 3kuqA1 GLN 1085 HG2 -0.01 -0.05 0.04 -0.04 2.40 2.34 3kuqA1 GLN 1085 HG3 -0.01 0.14 0.06 -0.04 2.39 2.53 3kuqA1 GLN 1085 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 3kuqA1 GLN 1085 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 3kuqA1 ARG 1086 H -0.02 0.46 -0.25 -0.55 8.46 8.10 3kuqA1 ARG 1086 HA -0.02 0.07 0.61 -0.75 4.34 4.24 3kuqA1 ARG 1086 HB2 -0.02 0.06 0.15 -0.04 1.90 2.05 3kuqA1 ARG 1086 HB3 -0.03 -0.04 0.02 -0.04 1.80 1.71 3kuqA1 ARG 1086 HG2 -0.04 -0.06 0.01 -0.04 1.67 1.54 3kuqA1 ARG 1086 HG3 -0.03 0.06 0.03 -0.04 1.67 1.68 3kuqA1 ARG 1086 HD2 -0.03 0.01 -0.09 -0.04 3.22 3.06 3kuqA1 ARG 1086 HD3 -0.04 0.01 0.00 -0.04 3.22 3.15 3kuqA1 THR 1087 H -0.01 0.49 0.07 -0.55 8.28 8.28 3kuqA1 THR 1087 HA -0.01 0.19 0.92 -0.75 4.39 4.75 3kuqA1 THR 1087 HB -0.01 -0.09 0.15 -0.04 4.32 4.33 3kuqA1 THR 1087 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.08 3kuqA1 GLY 1088 H -0.01 0.44 0.07 -0.55 8.43 8.38 3kuqA1 GLY 1088 HA2 -0.01 0.05 0.37 -0.51 4.01 3.92 3kuqA1 GLY 1088 HA3 -0.00 0.11 0.77 -0.51 4.01 4.37 3kuqA1 GLN 1089 H -0.01 0.22 -0.20 -0.55 8.47 7.94 3kuqA1 GLN 1089 HA -0.00 0.16 0.84 -0.75 4.36 4.61 3kuqA1 GLN 1089 HB2 -0.01 0.08 -0.11 -0.04 2.15 2.07 3kuqA1 GLN 1089 HB3 -0.00 -0.06 0.01 -0.04 2.02 1.93 3kuqA1 GLN 1089 HG2 0.00 0.06 -0.15 -0.04 2.40 2.27 3kuqA1 GLN 1089 HG3 -0.00 -0.03 -0.56 -0.04 2.39 1.76 3kuqA1 GLN 1089 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 3kuqA1 GLN 1089 HE22 0.00 0.08 -0.05 -0.04 7.69 7.68 3kuqA1 PRO 1090 HA 0.01 0.17 0.39 -0.51 4.44 4.50 3kuqA1 PRO 1090 HB2 0.03 0.03 0.01 -0.04 2.28 2.30 3kuqA1 PRO 1090 HB3 0.01 -0.08 0.08 -0.04 2.02 1.99 3kuqA1 PRO 1090 HG2 0.01 0.03 0.04 -0.04 2.03 2.08 3kuqA1 PRO 1090 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 3kuqA1 PRO 1090 HD2 0.00 0.13 0.18 -0.04 3.68 3.96 3kuqA1 PRO 1090 HD3 0.00 0.14 0.17 -0.04 3.65 3.92 3kuqA1 LEU 1091 H -0.01 0.11 -0.20 -0.55 8.37 7.73 3kuqA1 LEU 1091 HA -0.04 0.25 0.94 -0.75 4.35 4.74 3kuqA1 LEU 1091 HB2 -0.04 -0.05 -0.00 -0.04 1.64 1.50 3kuqA1 LEU 1091 HB3 -0.14 0.04 -0.10 -0.04 1.64 1.39 3kuqA1 LEU 1091 HG 0.03 -0.07 -0.11 -0.04 1.64 1.44 3kuqA1 LEU 1091 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.79 3kuqA1 LEU 1091 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 3kuqA1 PRO 1092 HA -0.04 0.16 0.46 -0.51 4.44 4.50 3kuqA1 PRO 1092 HB2 -0.13 -0.21 0.01 -0.04 2.28 1.91 3kuqA1 PRO 1092 HB3 -0.05 0.15 0.12 -0.04 2.02 2.20 3kuqA1 PRO 1092 HG2 -0.12 0.06 0.07 -0.04 2.03 2.01 3kuqA1 PRO 1092 HG3 -0.04 0.15 0.08 -0.04 2.03 2.18 3kuqA1 PRO 1092 HD2 -0.32 0.00 0.17 -0.04 3.68 3.50 3kuqA1 PRO 1092 HD3 -0.05 0.30 0.21 -0.04 3.65 4.08 3kuqA1 GLN 1093 H -0.03 0.27 0.19 -0.55 8.47 8.36 3kuqA1 GLN 1093 HA -0.02 0.08 0.48 -0.75 4.36 4.14 3kuqA1 GLN 1093 HB2 -0.00 0.18 0.14 -0.04 2.15 2.43 3kuqA1 GLN 1093 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 3kuqA1 GLN 1093 HG2 -0.01 0.02 0.13 -0.04 2.40 2.50 3kuqA1 GLN 1093 HG3 0.00 0.08 0.10 -0.04 2.39 2.53 3kuqA1 GLN 1093 HE21 0.00 -0.02 0.00 -0.04 6.97 6.91 3kuqA1 GLN 1093 HE22 -0.00 0.07 0.01 -0.04 7.69 7.73 3kuqA1 SER 1094 H -0.02 0.18 -0.28 -0.55 8.46 7.79 3kuqA1 SER 1094 HA 0.07 -0.01 0.21 -0.75 4.49 4.01 3kuqA1 SER 1094 HB2 0.04 0.01 -0.06 -0.04 3.95 3.90 3kuqA1 SER 1094 HB3 0.01 0.04 -0.06 -0.04 3.93 3.88 3kuqA1 ILE 1095 H -0.12 0.25 -0.60 -0.55 8.25 7.23 3kuqA1 ILE 1095 HA -0.17 0.09 0.47 -0.75 4.18 3.82 3kuqA1 ILE 1095 HB -0.37 0.16 0.04 -0.04 1.89 1.67 3kuqA1 ILE 1095 HG12 -0.37 -0.06 -0.07 -0.04 1.49 0.95 3kuqA1 ILE 1095 HG13 -1.13 0.07 -0.01 -0.04 1.21 0.10 3kuqA1 ILE 1095 HG23 -0.61 -0.01 -0.12 -0.04 0.93 0.15 3kuqA1 ILE 1095 HD13 -0.53 0.00 -0.11 -0.04 0.88 0.21 3kuqA1 GLN 1096 H -0.10 0.46 -0.07 -0.55 8.47 8.22 3kuqA1 GLN 1096 HA -0.10 0.03 0.46 -0.75 4.36 4.00 3kuqA1 GLN 1096 HB2 -0.03 0.08 0.15 -0.04 2.15 2.31 3kuqA1 GLN 1096 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.94 3kuqA1 GLN 1096 HG2 -0.04 -0.04 -0.02 -0.04 2.40 2.25 3kuqA1 GLN 1096 HG3 -0.07 0.11 -0.12 -0.04 2.39 2.27 3kuqA1 GLN 1096 HE21 -0.01 -0.04 -0.07 -0.04 6.97 6.80 3kuqA1 GLN 1096 HE22 -0.03 0.32 -0.14 -0.04 7.69 7.79 3kuqA1 GLN 1097 H 0.01 0.70 -0.22 -0.55 8.47 8.42 3kuqA1 GLN 1097 HA 0.04 0.01 0.43 -0.75 4.36 4.09 3kuqA1 GLN 1097 HB2 0.25 0.12 0.06 -0.04 2.15 2.54 3kuqA1 GLN 1097 HB3 0.27 -0.03 0.04 -0.04 2.02 2.25 3kuqA1 GLN 1097 HG2 0.08 -0.05 0.04 -0.04 2.40 2.43 3kuqA1 GLN 1097 HG3 0.05 0.10 0.03 -0.04 2.39 2.53 3kuqA1 GLN 1097 HE21 0.03 -0.05 0.00 -0.04 6.97 6.91 3kuqA1 GLN 1097 HE22 0.05 -0.01 0.01 -0.04 7.69 7.70 3kuqA1 ALA 1098 H -0.14 0.35 -0.49 -0.55 8.40 7.57 3kuqA1 ALA 1098 HA -1.06 -0.01 0.47 -0.75 4.34 2.99 3kuqA1 ALA 1098 HB3 -0.28 0.07 0.09 -0.04 1.41 1.25 3kuqA1 MET 1099 H -0.19 0.40 -0.13 -0.55 8.47 8.00 3kuqA1 MET 1099 HA -0.37 0.02 0.37 -0.75 4.52 3.79 3kuqA1 MET 1099 HB2 -0.21 0.16 0.17 -0.04 2.15 2.22 3kuqA1 MET 1099 HB3 -0.61 -0.01 0.03 -0.04 2.03 1.39 3kuqA1 MET 1099 HG2 -0.74 -0.03 -0.01 -0.04 2.63 1.82 3kuqA1 MET 1099 HG3 -0.27 0.05 0.04 -0.04 2.56 2.34 3kuqA1 MET 1099 HE3 -0.24 0.00 -0.09 -0.04 2.10 1.73 3kuqA1 ARG 1100 H -0.04 0.51 -0.16 -0.55 8.46 8.22 3kuqA1 ARG 1100 HA 0.06 0.04 0.33 -0.75 4.34 4.02 3kuqA1 ARG 1100 HB2 0.06 0.05 0.12 -0.04 1.90 2.08 3kuqA1 ARG 1100 HB3 0.06 -0.04 -0.02 -0.04 1.80 1.76 3kuqA1 ARG 1100 HG2 0.04 -0.02 -0.00 -0.04 1.67 1.64 3kuqA1 ARG 1100 HG3 0.01 0.22 0.00 -0.04 1.67 1.86 3kuqA1 ARG 1100 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.17 3kuqA1 ARG 1100 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 3kuqA1 TYR 1101 H 0.08 0.56 -0.29 -0.55 8.29 8.10 3kuqA1 TYR 1101 HA 0.13 0.00 0.45 -0.75 4.56 4.39 3kuqA1 TYR 1101 HB2 0.03 0.01 0.11 -0.04 3.06 3.18 3kuqA1 TYR 1101 HB3 -0.20 0.13 0.16 -0.04 2.98 3.02 3kuqA1 TYR 1101 HD2 0.08 0.01 -0.09 -0.04 7.15 7.10 3kuqA1 TYR 1101 HE2 -0.03 -0.04 -0.14 -0.04 6.85 6.60 3kuqA1 LEU 1102 H 0.07 0.61 -0.14 -0.55 8.37 8.37 3kuqA1 LEU 1102 HA -0.12 -0.06 0.41 -0.75 4.35 3.82 3kuqA1 LEU 1102 HB2 0.33 0.15 0.11 -0.04 1.64 2.19 3kuqA1 LEU 1102 HB3 0.22 -0.03 -0.05 -0.04 1.64 1.74 3kuqA1 LEU 1102 HG 0.05 0.14 0.01 -0.04 1.64 1.79 3kuqA1 LEU 1102 HD13 0.10 -0.02 -0.17 -0.04 0.93 0.79 3kuqA1 LEU 1102 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.77 3kuqA1 ARG 1103 H 0.17 0.56 -0.23 -0.55 8.46 8.40 3kuqA1 ARG 1103 HA 0.04 0.02 0.25 -0.75 4.34 3.90 3kuqA1 ARG 1103 HB2 0.40 -0.00 0.06 -0.04 1.90 2.32 3kuqA1 ARG 1103 HB3 0.14 0.04 0.13 -0.04 1.80 2.07 3kuqA1 ARG 1103 HG2 0.02 0.00 -0.17 -0.04 1.67 1.48 3kuqA1 ARG 1103 HG3 0.03 -0.01 0.02 -0.04 1.67 1.67 3kuqA1 ARG 1103 HD2 0.20 -0.01 -0.03 -0.04 3.22 3.34 3kuqA1 ARG 1103 HD3 0.09 -0.02 -0.05 -0.04 3.22 3.20 3kuqA1 ASN 1104 H -0.09 0.59 -0.13 -0.55 8.53 8.35 3kuqA1 ASN 1104 HA -0.19 0.07 0.43 -0.75 4.76 4.31 3kuqA1 ASN 1104 HB2 -0.43 0.04 0.15 -0.04 2.88 2.59 3kuqA1 ASN 1104 HB3 -0.77 -0.08 0.03 -0.04 2.79 1.93 3kuqA1 ASN 1104 HD21 0.00 -0.07 -0.04 -0.04 7.03 6.89 3kuqA1 ASN 1104 HD22 -0.00 -0.06 -0.08 -0.04 7.74 7.56 3kuqA1 HIS 1105 H -0.21 0.28 -0.18 -0.55 8.41 7.75 3kuqA1 HIS 1105 HA -0.11 0.18 0.81 -0.75 4.63 4.76 3kuqA1 HIS 1105 HB2 -0.64 0.15 0.02 -0.04 3.26 2.75 3kuqA1 HIS 1105 HB3 -0.22 -0.07 0.05 -0.04 3.20 2.91 3kuqA1 HIS 1105 HD2 0.05 -0.01 0.02 -0.04 6.97 6.98 3kuqA1 HIS 1105 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 3kuqA1 CYS 1106 H -0.14 0.46 0.13 -0.55 8.50 8.40 3kuqA1 CYS 1106 HA -0.13 0.14 0.86 -0.75 4.58 4.70 3kuqA1 CYS 1106 HB2 -0.15 0.15 0.20 -0.04 2.97 3.12 3kuqA1 CYS 1106 HB3 -0.19 -0.12 0.19 -0.04 2.97 2.81 3kuqA1 LEU 1107 H -0.07 0.20 -0.03 -0.55 8.37 7.91 3kuqA1 LEU 1107 HA -0.05 0.10 0.42 -0.75 4.35 4.06 3kuqA1 LEU 1107 HB2 -0.05 0.00 0.03 -0.04 1.64 1.58 3kuqA1 LEU 1107 HB3 -0.05 0.03 0.14 -0.04 1.64 1.72 3kuqA1 LEU 1107 HG -0.06 0.18 0.08 -0.04 1.64 1.80 3kuqA1 LEU 1107 HD13 -0.07 0.01 -0.05 -0.04 0.93 0.78 3kuqA1 LEU 1107 HD23 -0.07 -0.05 -0.16 -0.04 0.89 0.57 3kuqA1 ASP 1108 H -0.05 0.07 -0.47 -0.55 8.40 7.41 3kuqA1 ASP 1108 HA -0.01 0.17 0.69 -0.75 4.63 4.72 3kuqA1 ASP 1108 HB2 -0.00 0.01 0.12 -0.04 2.71 2.80 3kuqA1 ASP 1108 HB3 -0.01 0.00 -0.01 -0.04 2.70 2.64 3kuqA1 GLN 1109 H -0.06 0.44 -0.27 -0.55 8.47 8.04 3kuqA1 GLN 1109 HA 0.01 0.07 0.67 -0.75 4.36 4.35 3kuqA1 GLN 1109 HB2 -0.24 0.10 0.18 -0.04 2.15 2.15 3kuqA1 GLN 1109 HB3 -0.37 -0.05 0.01 -0.04 2.02 1.57 3kuqA1 GLN 1109 HG2 -0.12 -0.02 0.02 -0.04 2.40 2.24 3kuqA1 GLN 1109 HG3 -0.25 -0.15 0.11 -0.04 2.39 2.06 3kuqA1 GLN 1109 HE21 -0.00 0.00 -0.04 -0.04 6.97 6.89 3kuqA1 GLN 1109 HE22 -0.04 -0.02 -0.14 -0.04 7.69 7.45 3kuqA1 VAL 1110 H 0.10 0.12 0.17 -0.55 8.24 8.09 3kuqA1 VAL 1110 HA 0.07 0.12 0.39 -0.75 4.13 3.95 3kuqA1 VAL 1110 HB 0.09 -0.09 0.12 -0.04 2.12 2.19 3kuqA1 VAL 1110 HG13 0.05 -0.00 -0.16 -0.04 0.97 0.81 3kuqA1 VAL 1110 HG23 0.04 0.05 0.09 -0.04 0.95 1.09 3kuqA1 GLY 1111 H 0.09 0.68 0.30 -0.55 8.43 8.95 3kuqA1 GLY 1111 HA2 0.10 0.06 0.31 -0.51 4.01 3.98 3kuqA1 GLY 1111 HA3 0.11 -0.02 0.40 -0.51 4.01 3.98 3kuqA1 LEU 1112 H 0.12 0.41 -0.18 -0.55 8.37 8.17 3kuqA1 LEU 1112 HA 0.06 -0.06 0.44 -0.75 4.35 4.03 3kuqA1 LEU 1112 HB2 -0.05 0.27 0.11 -0.04 1.64 1.93 3kuqA1 LEU 1112 HB3 0.08 -0.00 0.01 -0.04 1.64 1.68 3kuqA1 LEU 1112 HG -0.51 -0.06 -0.08 -0.04 1.64 0.94 3kuqA1 LEU 1112 HD13 -0.34 0.00 -0.06 -0.04 0.93 0.49 3kuqA1 LEU 1112 HD23 0.01 0.02 -0.11 -0.04 0.89 0.77 3kuqA1 PHE 1113 H -0.15 0.08 0.07 -0.55 8.34 7.79 3kuqA1 PHE 1113 HA 0.14 -0.04 0.21 -0.75 4.62 4.18 3kuqA1 PHE 1113 HB2 0.09 0.24 0.13 -0.04 3.15 3.57 3kuqA1 PHE 1113 HB3 0.11 0.01 0.03 -0.04 3.06 3.17 3kuqA1 PHE 1113 HD2 0.12 0.07 -0.20 -0.04 7.28 7.23 3kuqA1 PHE 1113 HE2 0.21 0.03 -0.06 -0.04 7.38 7.53 3kuqA1 PHE 1113 HZ 0.39 -0.01 -0.08 -0.04 7.32 7.58 3kuqA1 ARG 1114 H 0.18 0.44 -0.63 -0.55 8.46 7.89 3kuqA1 ARG 1114 HA 0.12 0.17 0.79 -0.75 4.34 4.67 3kuqA1 ARG 1114 HB2 0.11 0.02 -0.08 -0.04 1.90 1.90 3kuqA1 ARG 1114 HB3 0.09 -0.01 0.11 -0.04 1.80 1.95 3kuqA1 ARG 1114 HG2 0.04 -0.04 -0.25 -0.04 1.67 1.38 3kuqA1 ARG 1114 HG3 0.06 0.01 -0.01 -0.04 1.67 1.68 3kuqA1 ARG 1114 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.14 3kuqA1 ARG 1114 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 3kuqA1 LYS 1115 H 0.08 0.48 0.19 -0.55 8.42 8.61 3kuqA1 LYS 1115 HA -0.05 0.01 0.46 -0.75 4.32 3.98 3kuqA1 LYS 1115 HB2 -0.44 -0.01 0.03 -0.04 1.87 1.41 3kuqA1 LYS 1115 HB3 -0.39 0.01 -0.01 -0.04 1.79 1.36 3kuqA1 LYS 1115 HG2 -0.11 -0.03 0.03 -0.04 1.46 1.31 3kuqA1 LYS 1115 HG3 -0.04 -0.00 0.09 -0.04 1.46 1.46 3kuqA1 LYS 1115 HD2 -0.32 0.15 -0.00 -0.04 1.69 1.48 3kuqA1 LYS 1115 HD3 -0.35 -0.06 -0.01 -0.04 1.68 1.22 3kuqA1 LYS 1115 HE2 -0.06 -0.04 -0.04 -0.04 2.99 2.82 3kuqA1 LYS 1115 HE3 -0.00 0.03 -0.16 -0.04 2.99 2.82 3kuqA1 SER 1116 H -0.05 0.07 0.17 -0.55 8.46 8.10 3kuqA1 SER 1116 HA 0.04 0.07 0.34 -0.75 4.49 4.19 3kuqA1 SER 1116 HB2 -0.02 -0.05 0.08 -0.04 3.95 3.92 3kuqA1 SER 1116 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 3kuqA1 GLY 1117 H 0.06 0.13 0.06 -0.55 8.43 8.14 3kuqA1 GLY 1117 HA2 0.09 0.08 0.49 -0.51 4.01 4.17 3kuqA1 GLY 1117 HA3 0.09 -0.01 0.02 -0.51 4.01 3.60 3kuqA1 VAL 1118 H 0.05 0.10 0.06 -0.55 8.24 7.90 3kuqA1 VAL 1118 HA 0.02 0.24 0.81 -0.75 4.13 4.44 3kuqA1 VAL 1118 HB 0.03 -0.05 0.16 -0.04 2.12 2.21 3kuqA1 VAL 1118 HG13 0.01 -0.06 -0.08 -0.04 0.97 0.81 3kuqA1 VAL 1118 HG23 0.02 0.05 -0.06 -0.04 0.95 0.91 3kuqA1 LYS 1119 H 0.01 0.29 0.13 -0.55 8.42 8.29 3kuqA1 LYS 1119 HA 0.01 0.09 0.25 -0.75 4.32 3.92 3kuqA1 SER 1120 H 0.00 0.10 -0.16 -0.55 8.46 7.86 3kuqA1 SER 1120 HA -0.01 0.11 0.29 -0.75 4.49 4.12 3kuqA1 SER 1120 HB2 -0.01 0.08 0.05 -0.04 3.95 4.02 3kuqA1 SER 1120 HB3 -0.01 0.03 0.08 -0.04 3.93 4.00 3kuqA1 ARG 1121 H 0.01 0.08 -0.09 -0.55 8.46 7.90 3kuqA1 ARG 1121 HA -0.00 0.11 0.71 -0.75 4.34 4.41 3kuqA1 ARG 1121 HB2 0.03 0.06 0.14 -0.04 1.90 2.08 3kuqA1 ARG 1121 HB3 0.03 -0.00 0.02 -0.04 1.80 1.81 3kuqA1 ARG 1121 HG2 0.01 0.07 0.05 -0.04 1.67 1.75 3kuqA1 ARG 1121 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 3kuqA1 ARG 1121 HD2 0.04 -0.09 0.07 -0.04 3.22 3.19 3kuqA1 ARG 1121 HD3 0.03 0.02 0.06 -0.04 3.22 3.28 3kuqA1 ILE 1122 H 0.02 0.52 -0.16 -0.55 8.25 8.08 3kuqA1 ILE 1122 HA 0.04 0.05 0.47 -0.75 4.18 3.99 3kuqA1 ILE 1122 HB 0.01 0.10 0.06 -0.04 1.89 2.03 3kuqA1 ILE 1122 HG12 0.06 0.11 0.03 -0.04 1.49 1.64 3kuqA1 ILE 1122 HG13 0.04 -0.06 -0.12 -0.04 1.21 1.03 3kuqA1 ILE 1122 HG23 0.02 0.01 -0.14 -0.04 0.93 0.78 3kuqA1 ILE 1122 HD13 0.04 -0.04 -0.31 -0.04 0.88 0.53 3kuqA1 GLN 1123 H -0.02 0.76 0.04 -0.55 8.47 8.70 3kuqA1 GLN 1123 HA -0.07 0.02 0.40 -0.75 4.36 3.96 3kuqA1 GLN 1123 HB2 -0.03 0.01 0.09 -0.04 2.15 2.17 3kuqA1 GLN 1123 HB3 -0.03 0.05 0.18 -0.04 2.02 2.18 3kuqA1 GLN 1123 HG2 -0.03 -0.01 -0.03 -0.04 2.40 2.29 3kuqA1 GLN 1123 HG3 -0.04 0.01 -0.21 -0.04 2.39 2.10 3kuqA1 GLN 1123 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 3kuqA1 GLN 1123 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.58 3kuqA1 ALA 1124 H -0.02 0.56 -0.08 -0.55 8.40 8.32 3kuqA1 ALA 1124 HA -0.05 0.02 0.42 -0.75 4.34 3.97 3kuqA1 ALA 1124 HB3 -0.03 0.02 0.11 -0.04 1.41 1.46 3kuqA1 LEU 1125 H 0.00 0.43 -0.39 -0.55 8.37 7.86 3kuqA1 LEU 1125 HA -0.00 0.03 0.43 -0.75 4.35 4.05 3kuqA1 LEU 1125 HB2 0.07 0.14 0.13 -0.04 1.64 1.94 3kuqA1 LEU 1125 HB3 0.15 -0.04 -0.05 -0.04 1.64 1.66 3kuqA1 LEU 1125 HG 0.04 0.11 0.03 -0.04 1.64 1.77 3kuqA1 LEU 1125 HD13 0.12 -0.03 -0.17 -0.04 0.93 0.82 3kuqA1 LEU 1125 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 3kuqA1 ARG 1126 H -0.02 0.54 -0.05 -0.55 8.46 8.37 3kuqA1 ARG 1126 HA 0.13 0.01 0.43 -0.75 4.34 4.16 3kuqA1 ARG 1126 HB2 -0.15 0.13 0.15 -0.04 1.90 2.00 3kuqA1 ARG 1126 HB3 -0.44 -0.07 0.03 -0.04 1.80 1.27 3kuqA1 ARG 1126 HG2 -0.96 -0.03 0.02 -0.04 1.67 0.66 3kuqA1 ARG 1126 HG3 -0.19 0.20 0.06 -0.04 1.67 1.69 3kuqA1 ARG 1126 HD2 -0.28 -0.02 -0.07 -0.04 3.22 2.80 3kuqA1 ARG 1126 HD3 -0.20 -0.04 -0.03 -0.04 3.22 2.91 3kuqA1 GLN 1127 H 0.01 0.47 -0.31 -0.55 8.47 8.10 3kuqA1 GLN 1127 HA 0.26 -0.01 0.26 -0.75 4.36 4.11 3kuqA1 GLN 1127 HB2 -0.07 0.14 0.13 -0.04 2.15 2.30 3kuqA1 GLN 1127 HB3 -0.23 -0.04 -0.02 -0.04 2.02 1.69 3kuqA1 GLN 1127 HG2 0.01 -0.06 -0.03 -0.04 2.40 2.28 3kuqA1 GLN 1127 HG3 -0.02 0.19 0.02 -0.04 2.39 2.54 3kuqA1 GLN 1127 HE21 -0.15 -0.04 -0.04 -0.04 6.97 6.70 3kuqA1 GLN 1127 HE22 -0.20 0.05 -0.03 -0.04 7.69 7.47 3kuqA1 MET 1128 H 0.01 0.49 -0.06 -0.55 8.47 8.36 3kuqA1 MET 1128 HA 0.00 0.04 0.52 -0.75 4.52 4.33 3kuqA1 MET 1128 HB2 -0.07 0.07 0.11 -0.04 2.15 2.22 3kuqA1 MET 1128 HB3 -0.09 -0.04 0.05 -0.04 2.03 1.90 3kuqA1 MET 1128 HG2 -0.07 -0.04 0.05 -0.04 2.63 2.53 3kuqA1 MET 1128 HG3 -0.06 0.16 0.09 -0.04 2.56 2.71 3kuqA1 MET 1128 HE3 -0.06 -0.03 -0.10 -0.04 2.10 1.87 3kuqA1 ASN 1129 H 0.11 0.44 -0.36 -0.55 8.53 8.18 3kuqA1 ASN 1129 HA 0.06 -0.02 0.39 -0.75 4.76 4.43 3kuqA1 ASN 1129 HB2 0.32 0.16 0.16 -0.04 2.88 3.48 3kuqA1 ASN 1129 HB3 0.18 -0.09 -0.06 -0.04 2.79 2.77 3kuqA1 ASN 1129 HD21 0.28 -0.09 -0.11 -0.04 7.03 7.07 3kuqA1 ASN 1129 HD22 0.15 0.56 0.01 -0.04 7.74 8.41 3kuqA1 GLU 1130 H 0.20 0.26 -0.35 -0.55 8.60 8.17 3kuqA1 GLU 1130 HA 0.12 0.16 0.59 -0.75 4.29 4.41 3kuqA1 GLU 1130 HB2 0.25 0.01 0.06 -0.04 2.09 2.38 3kuqA1 GLU 1130 HB3 0.03 0.18 0.18 -0.04 1.99 2.33 3kuqA1 GLU 1130 HG2 0.20 -0.01 -0.06 -0.04 2.34 2.44 3kuqA1 GLU 1130 HG3 0.37 0.20 -0.04 -0.04 2.34 2.83 3kuqA1 GLY 1131 H 0.14 0.22 -0.45 -0.55 8.43 7.80 3kuqA1 GLY 1131 HA2 0.15 0.06 0.66 -0.51 4.01 4.37 3kuqA1 GLY 1131 HA3 0.09 0.04 0.28 -0.51 4.01 3.91 3kuqA1 ALA 1132 H 0.13 0.70 0.32 -0.55 8.40 9.00 3kuqA1 ALA 1132 HA 0.13 0.03 0.36 -0.75 4.34 4.11 3kuqA1 ALA 1132 HB3 0.19 -0.02 0.10 -0.04 1.41 1.63 3kuqA1 ILE 1133 H 0.05 0.07 -0.13 -0.55 8.25 7.69 3kuqA1 ILE 1133 HA 0.03 0.03 0.63 -0.75 4.18 4.12 3kuqA1 ASP 1134 H 0.01 0.13 0.13 -0.55 8.40 8.12 3kuqA1 ASP 1134 HA 0.01 0.23 0.60 -0.75 4.63 4.71 3kuqA1 ASP 1134 HB2 0.00 0.16 0.17 -0.04 2.71 3.01 3kuqA1 ASP 1134 HB3 0.00 -0.02 0.30 -0.04 2.70 2.94 3kuqA1 CYS 1135 H -0.00 0.65 -0.02 -0.55 8.50 8.58 3kuqA1 CYS 1135 HA 0.01 -0.02 0.47 -0.75 4.58 4.28 3kuqA1 CYS 1135 HB2 0.00 0.15 -0.23 -0.04 2.97 2.85 3kuqA1 CYS 1135 HB3 -0.00 -0.01 -0.24 -0.04 2.97 2.67 3kuqA1 VAL 1136 H -0.01 0.24 0.11 -0.55 8.24 8.03 3kuqA1 VAL 1136 HA -0.15 0.20 0.70 -0.75 4.13 4.11 3kuqA1 VAL 1136 HB -0.28 -0.02 -0.01 -0.04 2.12 1.77 3kuqA1 VAL 1136 HG13 -0.79 -0.02 -0.25 -0.04 0.97 -0.13 3kuqA1 VAL 1136 HG23 -0.08 0.00 -0.32 -0.04 0.95 0.51 3kuqA1 ASN 1137 H -0.21 0.25 0.07 -0.55 8.53 8.09 3kuqA1 ASN 1137 HA -0.07 0.11 0.88 -0.75 4.76 4.93 3kuqA1 ASN 1137 HB2 -0.06 0.04 0.00 -0.04 2.88 2.83 3kuqA1 ASN 1137 HB3 -0.10 0.04 0.14 -0.04 2.79 2.84 3kuqA1 ASN 1137 HD21 -0.03 -0.00 -0.03 -0.04 7.03 6.93 3kuqA1 ASN 1137 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.68 3kuqA1 TYR 1138 H -0.01 0.19 0.09 -0.55 8.29 8.01 3kuqA1 TYR 1138 HA -0.25 0.17 0.38 -0.75 4.56 4.11 3kuqA1 TYR 1138 HB2 -0.56 0.03 0.01 -0.04 3.06 2.50 3kuqA1 TYR 1138 HB3 -0.99 -0.04 0.03 -0.04 2.98 1.94 3kuqA1 TYR 1138 HD2 -0.11 0.00 -0.10 -0.04 7.15 6.91 3kuqA1 TYR 1138 HE2 -0.02 0.01 -0.11 -0.04 6.85 6.68 3kuqA1 GLU 1139 H -0.12 0.03 -0.19 -0.55 8.60 7.77 3kuqA1 GLU 1139 HA -0.04 0.04 0.39 -0.75 4.29 3.92 3kuqA1 GLU 1139 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 3kuqA1 GLU 1139 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 3kuqA1 GLU 1139 HG2 0.09 0.03 0.02 -0.04 2.34 2.44 3kuqA1 GLU 1139 HG3 0.03 -0.08 0.04 -0.04 2.34 2.30 3kuqA1 GLY 1140 H 0.07 0.14 0.15 -0.55 8.43 8.25 3kuqA1 GLY 1140 HA2 0.03 0.00 0.33 -0.51 4.01 3.86 3kuqA1 GLY 1140 HA3 -0.00 0.14 0.63 -0.51 4.01 4.26 3kuqA1 GLN 1141 H -0.05 0.44 -0.15 -0.55 8.47 8.17 3kuqA1 GLN 1141 HA 0.03 0.04 0.47 -0.75 4.36 4.15 3kuqA1 GLN 1141 HB2 -0.02 0.04 0.03 -0.04 2.15 2.15 3kuqA1 GLN 1141 HB3 0.06 -0.11 0.01 -0.04 2.02 1.95 3kuqA1 GLN 1141 HG2 -0.09 0.13 -0.22 -0.04 2.40 2.17 3kuqA1 GLN 1141 HG3 -0.02 -0.07 -0.00 -0.04 2.39 2.26 3kuqA1 GLN 1141 HE21 -0.05 -0.05 -0.06 -0.04 6.97 6.77 3kuqA1 GLN 1141 HE22 -0.08 0.12 -0.09 -0.04 7.69 7.60 3kuqA1 SER 1142 H 0.07 0.09 0.17 -0.55 8.46 8.25 3kuqA1 SER 1142 HA 0.07 0.15 0.59 -0.75 4.49 4.55 3kuqA1 SER 1142 HB2 0.11 0.15 0.14 -0.04 3.95 4.31 3kuqA1 SER 1142 HB3 0.09 -0.02 0.20 -0.04 3.93 4.15 3kuqA1 ALA 1143 H -0.09 0.25 0.19 -0.55 8.40 8.21 3kuqA1 ALA 1143 HA -0.01 0.12 0.35 -0.75 4.34 4.04 3kuqA1 ALA 1143 HB3 -0.39 0.05 0.12 -0.04 1.41 1.15 3kuqA1 TYR 1144 H -0.08 0.07 -0.32 -0.55 8.29 7.40 3kuqA1 TYR 1144 HA -0.07 0.12 0.31 -0.75 4.56 4.17 3kuqA1 TYR 1144 HB2 0.00 -0.08 -0.10 -0.04 3.06 2.84 3kuqA1 TYR 1144 HB3 -0.01 0.23 -0.32 -0.04 2.98 2.84 3kuqA1 TYR 1144 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.01 3kuqA1 TYR 1144 HE2 -0.00 0.08 -0.27 -0.04 6.85 6.62 3kuqA1 ASP 1145 H 0.11 0.19 -0.25 -0.55 8.40 7.90 3kuqA1 ASP 1145 HA 0.08 0.01 0.56 -0.75 4.63 4.53 3kuqA1 ASP 1145 HB2 0.08 0.19 0.06 -0.04 2.71 2.99 3kuqA1 ASP 1145 HB3 0.07 0.06 -0.15 -0.04 2.70 2.64 3kuqA1 VAL 1146 H 0.06 0.39 -0.18 -0.55 8.24 7.97 3kuqA1 VAL 1146 HA 0.08 0.06 0.35 -0.75 4.13 3.87 3kuqA1 VAL 1146 HB 0.06 0.10 0.07 -0.04 2.12 2.31 3kuqA1 VAL 1146 HG13 -0.11 0.01 -0.06 -0.04 0.97 0.77 3kuqA1 VAL 1146 HG23 0.15 0.04 -0.06 -0.04 0.95 1.04 3kuqA1 ALA 1147 H -0.07 0.41 -0.21 -0.55 8.40 7.98 3kuqA1 ALA 1147 HA -0.19 0.07 0.26 -0.75 4.34 3.73 3kuqA1 ALA 1147 HB3 -0.70 0.03 0.08 -0.04 1.41 0.78 3kuqA1 ASP 1148 H 0.04 0.41 -0.24 -0.55 8.40 8.06 3kuqA1 ASP 1148 HA 0.16 0.10 0.45 -0.75 4.63 4.58 3kuqA1 ASP 1148 HB2 0.08 0.05 0.20 -0.04 2.71 2.99 3kuqA1 ASP 1148 HB3 0.09 -0.05 -0.03 -0.04 2.70 2.67 3kuqA1 MET 1149 H 0.11 0.62 -0.21 -0.55 8.47 8.44 3kuqA1 MET 1149 HA 0.14 -0.02 0.45 -0.75 4.52 4.34 3kuqA1 MET 1149 HB2 0.12 0.01 0.11 -0.04 2.15 2.35 3kuqA1 MET 1149 HB3 0.15 0.12 0.12 -0.04 2.03 2.38 3kuqA1 MET 1149 HG2 0.40 -0.05 -0.11 -0.04 2.63 2.84 3kuqA1 MET 1149 HG3 0.15 -0.01 -0.03 -0.04 2.56 2.62 3kuqA1 MET 1149 HE3 0.13 0.02 -0.13 -0.04 2.10 2.07 3kuqA1 LEU 1150 H 0.16 0.59 -0.21 -0.55 8.37 8.37 3kuqA1 LEU 1150 HA 0.14 -0.03 0.35 -0.75 4.35 4.06 3kuqA1 LEU 1150 HB2 0.31 0.17 0.19 -0.04 1.64 2.27 3kuqA1 LEU 1150 HB3 0.42 -0.02 -0.08 -0.04 1.64 1.92 3kuqA1 LEU 1150 HG 0.03 0.00 -0.01 -0.04 1.64 1.62 3kuqA1 LEU 1150 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.86 3kuqA1 LEU 1150 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 3kuqA1 LYS 1151 H 0.33 0.47 -0.13 -0.55 8.42 8.53 3kuqA1 LYS 1151 HA 0.38 -0.00 0.52 -0.75 4.32 4.47 3kuqA1 LYS 1151 HB2 0.23 0.07 0.18 -0.04 1.87 2.32 3kuqA1 LYS 1151 HB3 0.22 -0.03 0.04 -0.04 1.79 1.98 3kuqA1 LYS 1151 HG2 0.28 -0.01 0.06 -0.04 1.46 1.75 3kuqA1 LYS 1151 HG3 0.50 0.01 0.06 -0.04 1.46 1.99 3kuqA1 LYS 1151 HD2 0.51 -0.03 -0.03 -0.04 1.69 2.10 3kuqA1 LYS 1151 HD3 0.26 -0.12 -0.04 -0.04 1.68 1.74 3kuqA1 LYS 1151 HE2 0.18 -0.11 0.04 -0.04 2.99 3.06 3kuqA1 LYS 1151 HE3 0.20 0.22 0.06 -0.04 2.99 3.43 3kuqA1 GLN 1152 H 0.22 0.59 -0.07 -0.55 8.47 8.66 3kuqA1 GLN 1152 HA 0.15 0.01 0.48 -0.75 4.36 4.25 3kuqA1 GLN 1152 HB2 0.19 0.10 0.18 -0.04 2.15 2.58 3kuqA1 GLN 1152 HB3 0.10 -0.06 0.03 -0.04 2.02 2.05 3kuqA1 GLN 1152 HG2 0.08 -0.03 0.02 -0.04 2.40 2.43 3kuqA1 GLN 1152 HG3 0.11 0.25 0.06 -0.04 2.39 2.77 3kuqA1 GLN 1152 HE21 0.01 -0.08 -0.07 -0.04 6.97 6.79 3kuqA1 GLN 1152 HE22 0.05 0.02 -0.06 -0.04 7.69 7.65 3kuqA1 TYR 1153 H 0.39 0.66 -0.13 -0.55 8.29 8.65 3kuqA1 TYR 1153 HA 0.05 -0.06 0.34 -0.75 4.56 4.14 3kuqA1 TYR 1153 HB2 -0.21 -0.05 0.07 -0.04 3.06 2.83 3kuqA1 TYR 1153 HB3 -0.38 0.25 0.18 -0.04 2.98 2.98 3kuqA1 TYR 1153 HD2 -1.44 -0.02 -0.11 -0.04 7.15 5.54 3kuqA1 TYR 1153 HE2 -0.43 0.03 -0.07 -0.04 6.85 6.34 3kuqA1 PHE 1154 H 0.14 0.41 -0.11 -0.55 8.34 8.22 3kuqA1 PHE 1154 HA -0.14 -0.02 0.48 -0.75 4.62 4.19 3kuqA1 PHE 1154 HB2 0.10 0.06 0.06 -0.04 3.15 3.34 3kuqA1 PHE 1154 HB3 0.04 0.03 -0.05 -0.04 3.06 3.04 3kuqA1 PHE 1154 HD2 0.07 0.05 0.02 -0.04 7.28 7.37 3kuqA1 PHE 1154 HE2 0.07 -0.04 -0.04 -0.04 7.38 7.33 3kuqA1 PHE 1154 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.22 3kuqA1 ARG 1155 H 0.20 0.44 -0.14 -0.55 8.46 8.42 3kuqA1 ARG 1155 HA 0.13 0.07 0.58 -0.75 4.34 4.36 3kuqA1 ARG 1155 HB2 0.12 -0.01 0.12 -0.04 1.90 2.09 3kuqA1 ARG 1155 HB3 0.10 0.04 0.19 -0.04 1.80 2.08 3kuqA1 ARG 1155 HG2 -0.07 0.04 -0.08 -0.04 1.67 1.52 3kuqA1 ARG 1155 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 3kuqA1 ARG 1155 HD2 0.00 -0.04 -0.04 -0.04 3.22 3.10 3kuqA1 ARG 1155 HD3 0.05 -0.05 -0.04 -0.04 3.22 3.14 3kuqA1 ASP 1156 H 0.05 0.54 -0.17 -0.55 8.40 8.28 3kuqA1 ASP 1156 HA 0.01 0.08 0.44 -0.75 4.63 4.41 3kuqA1 ASP 1156 HB2 0.12 0.02 0.06 -0.04 2.71 2.86 3kuqA1 ASP 1156 HB3 0.09 -0.09 -0.04 -0.04 2.70 2.62 3kuqA1 LEU 1157 H -0.07 0.21 -0.31 -0.55 8.37 7.65 3kuqA1 LEU 1157 HA -0.14 -0.02 0.43 -0.75 4.35 3.86 3kuqA1 LEU 1157 HB2 0.01 0.22 0.07 -0.04 1.64 1.90 3kuqA1 LEU 1157 HB3 -0.07 -0.01 0.03 -0.04 1.64 1.56 3kuqA1 LEU 1157 HG -0.50 0.10 0.11 -0.04 1.64 1.32 3kuqA1 LEU 1157 HD13 0.04 -0.04 0.07 -0.04 0.93 0.96 3kuqA1 LEU 1157 HD23 -0.32 -0.06 0.07 -0.04 0.89 0.54 3kuqA1 PRO 1158 HA 0.05 0.14 0.38 -0.51 4.44 4.50 3kuqA1 PRO 1158 HB2 0.00 -0.08 0.03 -0.04 2.28 2.20 3kuqA1 PRO 1158 HB3 0.01 0.09 0.14 -0.04 2.02 2.21 3kuqA1 PRO 1158 HG2 -0.02 -0.14 0.04 -0.04 2.03 1.87 3kuqA1 PRO 1158 HG3 -0.02 0.16 -0.00 -0.04 2.03 2.12 3kuqA1 PRO 1158 HD2 -0.05 -0.03 0.06 -0.04 3.68 3.62 3kuqA1 PRO 1158 HD3 -0.05 0.16 -0.24 -0.04 3.65 3.48 3kuqA1 GLU 1159 H -0.02 0.21 -0.29 -0.55 8.60 7.95 3kuqA1 GLU 1159 HA -0.02 0.13 0.65 -0.75 4.29 4.30 3kuqA1 GLU 1159 HB2 -0.02 0.01 -0.13 -0.04 2.09 1.90 3kuqA1 GLU 1159 HB3 -0.05 -0.09 0.03 -0.04 1.99 1.85 3kuqA1 GLU 1159 HG2 -0.04 -0.09 0.02 -0.04 2.34 2.19 3kuqA1 GLU 1159 HG3 -0.08 0.15 -0.05 -0.04 2.34 2.32 3kuqA1 PRO 1160 HA -0.78 0.26 0.36 -0.51 4.44 3.76 3kuqA1 PRO 1160 HB2 -0.31 -0.06 -0.18 -0.04 2.28 1.70 3kuqA1 PRO 1160 HB3 -0.60 0.09 -0.49 -0.04 2.02 0.98 3kuqA1 PRO 1160 HG2 -0.17 -0.34 -0.32 -0.04 2.03 1.16 3kuqA1 PRO 1160 HG3 -0.12 0.23 -0.23 -0.04 2.03 1.88 3kuqA1 PRO 1160 HD2 -0.10 -0.04 0.16 -0.04 3.68 3.66 3kuqA1 PRO 1160 HD3 -0.14 0.26 0.02 -0.04 3.65 3.74 3kuqA1 LEU 1161 H -0.17 0.28 0.24 -0.55 8.37 8.17 3kuqA1 LEU 1161 HA -0.08 -0.01 0.50 -0.75 4.35 4.00 3kuqA1 LEU 1161 HB2 -0.00 0.02 0.21 -0.04 1.64 1.83 3kuqA1 LEU 1161 HB3 -0.25 0.08 0.22 -0.04 1.64 1.65 3kuqA1 LEU 1161 HG -0.19 0.02 -0.14 -0.04 1.64 1.29 3kuqA1 LEU 1161 HD13 0.01 -0.02 0.12 -0.04 0.93 1.00 3kuqA1 LEU 1161 HD23 -0.31 -0.01 -0.05 -0.04 0.89 0.47 3kuqA1 MET 1162 H -0.37 0.52 -0.10 -0.55 8.47 7.98 3kuqA1 MET 1162 HA -0.32 0.06 0.30 -0.75 4.52 3.80 3kuqA1 MET 1162 HB2 -0.76 0.09 0.05 -0.04 2.15 1.49 3kuqA1 MET 1162 HB3 -0.72 -0.11 0.06 -0.04 2.03 1.22 3kuqA1 MET 1162 HG2 -0.83 0.11 -0.13 -0.04 2.63 1.74 3kuqA1 MET 1162 HG3 -2.46 -0.06 -0.16 -0.04 2.56 -0.16 3kuqA1 MET 1162 HE3 -0.29 -0.01 -0.08 -0.04 2.10 1.68 3kuqA1 THR 1163 H -0.19 0.54 -0.73 -0.55 8.28 7.35 3kuqA1 THR 1163 HA -0.10 0.11 0.31 -0.75 4.39 3.95 3kuqA1 THR 1163 HB -0.05 -0.14 0.20 -0.04 4.32 4.28 3kuqA1 THR 1163 HG23 -0.07 0.03 -0.04 -0.04 1.22 1.10 3kuqA1 ASN 1164 H -0.04 0.15 0.15 -0.55 8.53 8.24 3kuqA1 ASN 1164 HA 0.00 0.25 0.37 -0.75 4.76 4.62 3kuqA1 ASN 1164 HB2 0.00 -0.04 0.11 -0.04 2.88 2.91 3kuqA1 ASN 1164 HB3 0.02 0.02 0.09 -0.04 2.79 2.87 3kuqA1 ASN 1164 HD21 0.01 0.10 0.10 -0.04 7.03 7.19 3kuqA1 ASN 1164 HD22 -0.00 -0.05 0.10 -0.04 7.74 7.74 3kuqA1 LYS 1165 H -0.01 0.10 -0.22 -0.55 8.42 7.73 3kuqA1 LYS 1165 HA 0.02 0.10 0.43 -0.75 4.32 4.13 3kuqA1 LEU 1166 H -0.02 0.38 -0.28 -0.55 8.37 7.91 3kuqA1 LEU 1166 HA 0.04 -0.02 0.10 -0.75 4.35 3.72 3kuqA1 LEU 1166 HB2 -0.13 0.22 0.00 -0.04 1.64 1.69 3kuqA1 LEU 1166 HB3 -0.28 -0.06 -0.10 -0.04 1.64 1.16 3kuqA1 LEU 1166 HG -0.10 0.33 0.10 -0.04 1.64 1.93 3kuqA1 LEU 1166 HD13 -0.24 -0.02 -0.04 -0.04 0.93 0.59 3kuqA1 LEU 1166 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 3kuqA1 SER 1167 H 0.09 0.30 -0.36 -0.55 8.46 7.95 3kuqA1 SER 1167 HA -0.10 0.07 0.53 -0.75 4.49 4.24 3kuqA1 SER 1167 HB2 -0.08 -0.01 -0.01 -0.04 3.95 3.81 3kuqA1 SER 1167 HB3 0.10 0.09 0.02 -0.04 3.93 4.11 3kuqA1 GLU 1168 H 0.05 0.31 -0.18 -0.55 8.60 8.23 3kuqA1 GLU 1168 HA 0.06 0.03 0.47 -0.75 4.29 4.09 3kuqA1 GLU 1168 HB2 0.04 0.00 0.12 -0.04 2.09 2.22 3kuqA1 GLU 1168 HB3 0.05 0.16 0.12 -0.04 1.99 2.28 3kuqA1 GLU 1168 HG2 0.06 -0.02 -0.08 -0.04 2.34 2.26 3kuqA1 GLU 1168 HG3 0.05 -0.04 0.06 -0.04 2.34 2.36 3kuqA1 THR 1169 H 0.10 0.36 -0.07 -0.55 8.28 8.12 3kuqA1 THR 1169 HA 0.12 0.03 0.46 -0.75 4.39 4.24 3kuqA1 THR 1169 HB 0.21 0.06 0.02 -0.04 4.32 4.58 3kuqA1 THR 1169 HG23 0.11 -0.00 -0.06 -0.04 1.22 1.24 3kuqA1 PHE 1170 H 0.34 0.73 -0.16 -0.55 8.34 8.70 3kuqA1 PHE 1170 HA 0.04 0.01 0.47 -0.75 4.62 4.39 3kuqA1 PHE 1170 HB2 0.07 0.17 0.10 -0.04 3.15 3.45 3kuqA1 PHE 1170 HB3 0.15 -0.02 -0.19 -0.04 3.06 2.96 3kuqA1 PHE 1170 HD2 0.10 -0.04 -0.04 -0.04 7.28 7.25 3kuqA1 PHE 1170 HE2 0.14 -0.02 -0.14 -0.04 7.38 7.33 3kuqA1 PHE 1170 HZ 0.10 0.03 -0.08 -0.04 7.32 7.33 3kuqA1 LEU 1171 H 0.18 0.40 -0.32 -0.55 8.37 8.08 3kuqA1 LEU 1171 HA 0.16 0.00 0.36 -0.75 4.35 4.12 3kuqA1 LEU 1171 HB2 0.07 0.03 0.07 -0.04 1.64 1.77 3kuqA1 LEU 1171 HB3 0.08 0.16 0.16 -0.04 1.64 2.00 3kuqA1 LEU 1171 HG 0.02 -0.00 -0.22 -0.04 1.64 1.40 3kuqA1 LEU 1171 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 3kuqA1 LEU 1171 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.79 3kuqA1 GLN 1172 H 0.11 0.49 -0.11 -0.55 8.47 8.41 3kuqA1 GLN 1172 HA 0.07 -0.01 0.38 -0.75 4.36 4.05 3kuqA1 GLN 1172 HB2 0.12 0.13 0.16 -0.04 2.15 2.52 3kuqA1 GLN 1172 HB3 0.24 -0.04 0.01 -0.04 2.02 2.19 3kuqA1 GLN 1172 HG2 0.23 -0.04 0.02 -0.04 2.40 2.57 3kuqA1 GLN 1172 HG3 0.12 0.05 0.08 -0.04 2.39 2.60 3kuqA1 GLN 1172 HE21 0.06 -0.03 -0.06 -0.04 6.97 6.91 3kuqA1 GLN 1172 HE22 0.09 -0.02 -0.03 -0.04 7.69 7.68 3kuqA1 ILE 1173 H 0.04 0.55 -0.25 -0.55 8.25 8.04 3kuqA1 ILE 1173 HA -0.06 -0.08 0.39 -0.75 4.18 3.67 3kuqA1 ILE 1173 HB -0.27 0.21 0.19 -0.04 1.89 1.97 3kuqA1 ILE 1173 HG12 -0.08 -0.10 -0.02 -0.04 1.49 1.25 3kuqA1 ILE 1173 HG13 0.00 0.41 0.06 -0.04 1.21 1.64 3kuqA1 ILE 1173 HG23 -0.49 -0.02 -0.12 -0.04 0.93 0.26 3kuqA1 ILE 1173 HD13 -0.23 -0.02 -0.23 -0.04 0.88 0.36 3kuqA1 TYR 1174 H 0.00 0.52 -0.09 -0.55 8.29 8.17 3kuqA1 TYR 1174 HA -0.04 0.05 0.47 -0.75 4.56 4.29 3kuqA1 TYR 1174 HB2 -0.03 0.06 0.13 -0.04 3.06 3.17 3kuqA1 TYR 1174 HB3 -0.04 -0.06 0.04 -0.04 2.98 2.88 3kuqA1 TYR 1174 HD2 -0.01 0.07 -0.00 -0.04 7.15 7.17 3kuqA1 TYR 1174 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.75 3kuqA1 GLN 1175 H -0.05 0.60 -0.09 -0.55 8.47 8.38 3kuqA1 GLN 1175 HA -0.18 0.02 0.63 -0.75 4.36 4.08 3kuqA1 GLN 1175 HB2 -0.48 0.02 0.12 -0.04 2.15 1.77 3kuqA1 GLN 1175 HB3 -0.94 -0.07 0.01 -0.04 2.02 0.98 3kuqA1 GLN 1175 HG2 -0.18 -0.05 0.00 -0.04 2.40 2.13 3kuqA1 GLN 1175 HG3 -0.09 0.07 -0.04 -0.04 2.39 2.28 3kuqA1 GLN 1175 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.81 3kuqA1 GLN 1175 HE22 -0.06 -0.01 -0.04 -0.04 7.69 7.54 3kuqA1 TYR 1176 H -0.04 0.36 -0.15 -0.55 8.29 7.91 3kuqA1 TYR 1176 HA -0.00 0.19 1.04 -0.75 4.56 5.04 3kuqA1 TYR 1176 HB2 -0.02 0.02 0.00 -0.04 3.06 3.03 3kuqA1 TYR 1176 HB3 -0.01 -0.08 -0.06 -0.04 2.98 2.78 3kuqA1 TYR 1176 HD2 0.00 0.02 -0.02 -0.04 7.15 7.12 3kuqA1 TYR 1176 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.74 3kuqA1 VAL 1177 H 0.03 0.29 0.23 -0.55 8.24 8.24 3kuqA1 VAL 1177 HA 0.01 0.05 0.55 -0.75 4.13 3.99 3kuqA1 VAL 1177 HB -0.12 0.13 0.13 -0.04 2.12 2.23 3kuqA1 VAL 1177 HG13 -0.07 0.01 -0.27 -0.04 0.97 0.59 3kuqA1 VAL 1177 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.89 3kuqA1 PRO 1178 HA 0.00 0.18 0.57 -0.51 4.44 4.69 3kuqA1 PRO 1178 HB2 0.00 -0.11 -0.08 -0.04 2.28 2.04 3kuqA1 PRO 1178 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 3kuqA1 PRO 1178 HG2 -0.01 -0.04 0.06 -0.04 2.03 2.00 3kuqA1 PRO 1178 HG3 0.00 0.08 0.07 -0.04 2.03 2.14 3kuqA1 PRO 1178 HD2 -0.01 0.04 0.23 -0.04 3.68 3.91 3kuqA1 PRO 1178 HD3 0.02 0.38 0.22 -0.04 3.65 4.23 3kuqA1 LYS 1179 H 0.01 0.19 0.14 -0.55 8.42 8.21 3kuqA1 LYS 1179 HA 0.03 0.12 0.26 -0.75 4.32 3.97 3kuqA1 ASP 1180 H 0.01 0.09 -0.12 -0.55 8.40 7.83 3kuqA1 ASP 1180 HA 0.03 0.06 0.26 -0.75 4.63 4.23 3kuqA1 GLN 1181 H -0.02 0.90 -0.29 -0.55 8.47 8.51 3kuqA1 GLN 1181 HA -0.04 0.16 0.97 -0.75 4.36 4.69 3kuqA1 GLN 1181 HB2 -0.03 0.13 0.05 -0.04 2.15 2.26 3kuqA1 GLN 1181 HB3 -0.04 -0.06 0.11 -0.04 2.02 1.99 3kuqA1 GLN 1181 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.35 3kuqA1 GLN 1181 HG3 -0.02 0.03 -0.21 -0.04 2.39 2.15 3kuqA1 GLN 1181 HE21 -0.00 0.01 -0.04 -0.04 6.97 6.89 3kuqA1 GLN 1181 HE22 -0.01 -0.06 -0.15 -0.04 7.69 7.43 3kuqA1 ARG 1182 H -0.06 0.59 0.01 -0.55 8.46 8.45 3kuqA1 ARG 1182 HA -0.21 0.06 0.26 -0.75 4.34 3.70 3kuqA1 ARG 1182 HB2 -0.07 0.15 0.12 -0.04 1.90 2.07 3kuqA1 ARG 1182 HB3 -0.34 -0.03 -0.09 -0.04 1.80 1.29 3kuqA1 ARG 1182 HG2 -0.42 -0.00 -0.18 -0.04 1.67 1.02 3kuqA1 ARG 1182 HG3 -0.15 0.02 -0.38 -0.04 1.67 1.12 3kuqA1 ARG 1182 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 3kuqA1 ARG 1182 HD3 -0.24 -0.05 -0.09 -0.04 3.22 2.79 3kuqA1 LEU 1183 H -0.20 0.20 -0.11 -0.55 8.37 7.71 3kuqA1 LEU 1183 HA -0.49 0.09 0.33 -0.75 4.35 3.53 3kuqA1 LEU 1183 HB2 -0.29 0.05 0.05 -0.04 1.64 1.41 3kuqA1 LEU 1183 HB3 -0.11 -0.02 0.02 -0.04 1.64 1.50 3kuqA1 LEU 1183 HG -0.09 -0.02 -0.25 -0.04 1.64 1.24 3kuqA1 LEU 1183 HD13 -0.16 0.01 -0.05 -0.04 0.93 0.69 3kuqA1 LEU 1183 HD23 0.02 0.02 -0.05 -0.04 0.89 0.83 3kuqA1 GLN 1184 H -0.11 0.12 -0.36 -0.55 8.47 7.57 3kuqA1 GLN 1184 HA -0.06 0.03 0.42 -0.75 4.36 4.00 3kuqA1 GLN 1184 HB2 -0.05 -0.01 0.08 -0.04 2.15 2.13 3kuqA1 GLN 1184 HB3 -0.06 0.23 0.09 -0.04 2.02 2.24 3kuqA1 GLN 1184 HG2 -0.04 0.01 -0.22 -0.04 2.40 2.12 3kuqA1 GLN 1184 HG3 -0.03 -0.03 0.02 -0.04 2.39 2.31 3kuqA1 GLN 1184 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 3kuqA1 GLN 1184 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.59 3kuqA1 ALA 1185 H -0.13 0.50 -0.12 -0.55 8.40 8.11 3kuqA1 ALA 1185 HA -0.06 0.02 0.58 -0.75 4.34 4.13 3kuqA1 ALA 1185 HB3 -0.11 0.02 0.09 -0.04 1.41 1.36 3kuqA1 ILE 1186 H -0.22 0.58 -0.19 -0.55 8.25 7.87 3kuqA1 ILE 1186 HA -0.19 -0.00 0.45 -0.75 4.18 3.68 3kuqA1 ILE 1186 HB -0.28 0.13 0.20 -0.04 1.89 1.89 3kuqA1 ILE 1186 HG12 -1.13 -0.06 0.01 -0.04 1.49 0.27 3kuqA1 ILE 1186 HG13 -0.52 0.08 0.00 -0.04 1.21 0.73 3kuqA1 ILE 1186 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 3kuqA1 ILE 1186 HD13 -0.42 -0.00 -0.06 -0.04 0.88 0.36 3kuqA1 LYS 1187 H -0.09 0.61 -0.02 -0.55 8.42 8.37 3kuqA1 LYS 1187 HA -0.01 0.03 0.44 -0.75 4.32 4.02 3kuqA1 LYS 1187 HB2 -0.04 0.06 0.13 -0.04 1.87 1.98 3kuqA1 LYS 1187 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.71 3kuqA1 LYS 1187 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.37 3kuqA1 LYS 1187 HG3 -0.06 0.18 0.03 -0.04 1.46 1.56 3kuqA1 LYS 1187 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.51 3kuqA1 LYS 1187 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 3kuqA1 LYS 1187 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3kuqA1 LYS 1187 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.94 3kuqA1 ALA 1188 H -0.03 0.51 -0.16 -0.55 8.40 8.17 3kuqA1 ALA 1188 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 3kuqA1 ALA 1188 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 3kuqA1 ALA 1189 H 0.02 0.55 -0.24 -0.55 8.40 8.18 3kuqA1 ALA 1189 HA 0.05 0.00 0.39 -0.75 4.34 4.02 3kuqA1 ALA 1189 HB3 0.16 0.01 0.07 -0.04 1.41 1.61 3kuqA1 ILE 1190 H 0.07 0.57 -0.10 -0.55 8.25 8.25 3kuqA1 ILE 1190 HA 0.02 0.03 0.48 -0.75 4.18 3.95 3kuqA1 ILE 1190 HB 0.03 0.16 0.17 -0.04 1.89 2.21 3kuqA1 ILE 1190 HG12 0.04 -0.05 0.01 -0.04 1.49 1.45 3kuqA1 ILE 1190 HG13 0.17 -0.03 0.04 -0.04 1.21 1.34 3kuqA1 ILE 1190 HG23 -0.01 -0.02 -0.17 -0.04 0.93 0.68 3kuqA1 ILE 1190 HD13 0.10 0.01 -0.12 -0.04 0.88 0.82 3kuqA1 MET 1191 H 0.01 0.48 -0.24 -0.55 8.47 8.17 3kuqA1 MET 1191 HA -0.01 0.00 0.47 -0.75 4.52 4.23 3kuqA1 MET 1191 HB2 -0.00 0.00 0.12 -0.04 2.15 2.22 3kuqA1 MET 1191 HB3 -0.00 0.00 0.06 -0.04 2.03 2.04 3kuqA1 MET 1191 HG2 -0.01 -0.06 0.02 -0.04 2.63 2.55 3kuqA1 MET 1191 HG3 -0.01 0.15 0.02 -0.04 2.56 2.69 3kuqA1 MET 1191 HE3 -0.01 -0.03 -0.30 -0.04 2.10 1.72 3kuqA1 LEU 1192 H 0.01 0.35 -0.50 -0.55 8.37 7.68 3kuqA1 LEU 1192 HA -0.00 0.06 0.60 -0.75 4.35 4.26 3kuqA1 LEU 1192 HB2 0.01 0.28 0.11 -0.04 1.64 2.00 3kuqA1 LEU 1192 HB3 0.00 -0.11 0.11 -0.04 1.64 1.60 3kuqA1 LEU 1192 HG 0.01 0.20 0.04 -0.04 1.64 1.84 3kuqA1 LEU 1192 HD13 0.01 -0.04 -0.00 -0.04 0.93 0.86 3kuqA1 LEU 1192 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3kuqA1 LEU 1193 H -0.02 0.38 -0.33 -0.55 8.37 7.86 3kuqA1 LEU 1193 HA -0.03 0.03 0.52 -0.75 4.35 4.11 3kuqA1 LEU 1193 HB2 -0.04 0.06 0.04 -0.04 1.64 1.67 3kuqA1 LEU 1193 HB3 -0.05 -0.06 0.03 -0.04 1.64 1.52 3kuqA1 LEU 1193 HG -0.04 0.03 0.13 -0.04 1.64 1.72 3kuqA1 LEU 1193 HD13 -0.11 0.00 -0.04 -0.04 0.93 0.75 3kuqA1 LEU 1193 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 3kuqA1 PRO 1194 HA -0.02 0.11 0.51 -0.51 4.44 4.54 3kuqA1 PRO 1194 HB2 -0.02 -0.20 0.05 -0.04 2.28 2.07 3kuqA1 PRO 1194 HB3 -0.02 0.01 0.16 -0.04 2.02 2.13 3kuqA1 PRO 1194 HG2 -0.03 0.03 0.12 -0.04 2.03 2.11 3kuqA1 PRO 1194 HG3 -0.02 0.08 0.12 -0.04 2.03 2.17 3kuqA1 PRO 1194 HD2 -0.04 0.12 0.23 -0.04 3.68 3.95 3kuqA1 PRO 1194 HD3 -0.03 0.23 0.22 -0.04 3.65 4.02 3kuqA1 ASP 1195 H -0.01 0.16 0.18 -0.55 8.40 8.17 3kuqA1 ASP 1195 HA -0.01 0.17 0.37 -0.75 4.63 4.40 3kuqA1 ASP 1195 HB2 -0.01 -0.09 0.16 -0.04 2.71 2.73 3kuqA1 ASP 1195 HB3 -0.01 0.04 -0.03 -0.04 2.70 2.67 3kuqA1 GLU 1196 H -0.01 0.07 -0.12 -0.55 8.60 7.99 3kuqA1 GLU 1196 HA -0.00 0.09 0.37 -0.75 4.29 4.00 3kuqA1 GLU 1196 HB2 -0.01 -0.05 0.07 -0.04 2.09 2.06 3kuqA1 GLU 1196 HB3 0.00 0.04 -0.03 -0.04 1.99 1.96 3kuqA1 GLU 1196 HG2 -0.00 0.02 -0.20 -0.04 2.34 2.12 3kuqA1 GLU 1196 HG3 -0.00 0.07 -0.01 -0.04 2.34 2.35 3kuqA1 ASN 1197 H -0.02 0.06 -0.19 -0.55 8.53 7.83 3kuqA1 ASN 1197 HA -0.02 0.01 0.47 -0.75 4.76 4.47 3kuqA1 ASN 1197 HB2 -0.05 0.11 0.04 -0.04 2.88 2.95 3kuqA1 ASN 1197 HB3 -0.07 0.20 0.08 -0.04 2.79 2.96 3kuqA1 ASN 1197 HD21 -0.06 -0.06 0.05 -0.04 7.03 6.92 3kuqA1 ASN 1197 HD22 -0.09 0.67 0.25 -0.04 7.74 8.53 3kuqA1 ARG 1198 H -0.03 0.59 -0.27 -0.55 8.46 8.20 3kuqA1 ARG 1198 HA -0.05 0.02 0.49 -0.75 4.34 4.06 3kuqA1 ARG 1198 HB2 -0.02 0.09 0.09 -0.04 1.90 2.02 3kuqA1 ARG 1198 HB3 -0.03 -0.08 -0.05 -0.04 1.80 1.60 3kuqA1 ARG 1198 HG2 -0.03 -0.02 0.01 -0.04 1.67 1.59 3kuqA1 ARG 1198 HG3 -0.03 0.14 -0.14 -0.04 1.67 1.60 3kuqA1 ARG 1198 HD2 -0.02 -0.13 -0.02 -0.04 3.22 3.02 3kuqA1 ARG 1198 HD3 -0.02 0.16 0.02 -0.04 3.22 3.35 3kuqA1 GLU 1199 H -0.02 0.54 -0.03 -0.55 8.60 8.55 3kuqA1 GLU 1199 HA -0.02 0.03 0.52 -0.75 4.29 4.08 3kuqA1 GLU 1199 HB2 -0.00 0.12 0.21 -0.04 2.09 2.38 3kuqA1 GLU 1199 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.88 3kuqA1 GLU 1199 HG2 0.00 -0.02 0.06 -0.04 2.34 2.34 3kuqA1 GLU 1199 HG3 -0.00 0.10 0.06 -0.04 2.34 2.46 3kuqA1 VAL 1200 H -0.00 0.54 -0.11 -0.55 8.24 8.12 3kuqA1 VAL 1200 HA 0.03 -0.00 0.37 -0.75 4.13 3.77 3kuqA1 VAL 1200 HB 0.05 0.10 0.16 -0.04 2.12 2.38 3kuqA1 VAL 1200 HG13 0.23 -0.01 -0.09 -0.04 0.97 1.05 3kuqA1 VAL 1200 HG23 0.06 0.04 -0.04 -0.04 0.95 0.97 3kuqA1 LEU 1201 H -0.05 0.73 0.01 -0.55 8.37 8.51 3kuqA1 LEU 1201 HA -0.12 -0.03 0.40 -0.75 4.35 3.85 3kuqA1 LEU 1201 HB2 -0.11 0.07 0.10 -0.04 1.64 1.65 3kuqA1 LEU 1201 HB3 -0.08 0.07 0.13 -0.04 1.64 1.71 3kuqA1 LEU 1201 HG -0.10 -0.02 -0.20 -0.04 1.64 1.28 3kuqA1 LEU 1201 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 3kuqA1 LEU 1201 HD23 -0.08 0.01 -0.06 -0.04 0.89 0.72 3kuqA1 GLN 1202 H -0.09 0.53 -0.25 -0.55 8.47 8.11 3kuqA1 GLN 1202 HA -0.30 0.02 0.52 -0.75 4.36 3.85 3kuqA1 GLN 1202 HB2 -0.14 -0.00 0.12 -0.04 2.15 2.08 3kuqA1 GLN 1202 HB3 -0.08 0.16 0.22 -0.04 2.02 2.28 3kuqA1 GLN 1202 HG2 -0.07 0.00 -0.22 -0.04 2.40 2.07 3kuqA1 GLN 1202 HG3 -0.51 -0.06 -0.05 -0.04 2.39 1.74 3kuqA1 GLN 1202 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 3kuqA1 GLN 1202 HE22 -0.08 0.01 0.01 -0.04 7.69 7.59 3kuqA1 THR 1203 H -0.04 0.54 -0.07 -0.55 8.28 8.16 3kuqA1 THR 1203 HA 0.07 0.00 0.38 -0.75 4.39 4.09 3kuqA1 THR 1203 HB 0.02 0.10 0.17 -0.04 4.32 4.57 3kuqA1 THR 1203 HG23 0.05 -0.03 -0.06 -0.04 1.22 1.14 3kuqA1 LEU 1204 H -0.02 0.67 -0.11 -0.55 8.37 8.36 3kuqA1 LEU 1204 HA 0.10 -0.01 0.49 -0.75 4.35 4.18 3kuqA1 LEU 1204 HB2 -0.05 0.05 0.07 -0.04 1.64 1.67 3kuqA1 LEU 1204 HB3 -0.10 0.10 0.12 -0.04 1.64 1.72 3kuqA1 LEU 1204 HG -0.07 -0.03 -0.14 -0.04 1.64 1.36 3kuqA1 LEU 1204 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 3kuqA1 LEU 1204 HD23 -0.50 -0.00 -0.06 -0.04 0.89 0.28 3kuqA1 LEU 1205 H -0.09 0.68 -0.09 -0.55 8.37 8.32 3kuqA1 LEU 1205 HA -0.01 -0.04 0.34 -0.75 4.35 3.89 3kuqA1 LEU 1205 HB2 -0.23 0.07 0.18 -0.04 1.64 1.62 3kuqA1 LEU 1205 HB3 -0.06 0.07 -0.00 -0.04 1.64 1.61 3kuqA1 LEU 1205 HG -0.09 0.20 0.08 -0.04 1.64 1.79 3kuqA1 LEU 1205 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 3kuqA1 LEU 1205 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.70 3kuqA1 TYR 1206 H -0.07 0.55 -0.10 -0.55 8.29 8.11 3kuqA1 TYR 1206 HA 0.02 0.09 0.48 -0.75 4.56 4.40 3kuqA1 TYR 1206 HB2 0.06 0.08 0.11 -0.04 3.06 3.27 3kuqA1 TYR 1206 HB3 0.04 -0.06 0.01 -0.04 2.98 2.92 3kuqA1 TYR 1206 HD2 0.02 0.01 -0.04 -0.04 7.15 7.10 3kuqA1 TYR 1206 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 3kuqA1 PHE 1207 H 0.28 0.46 -0.25 -0.55 8.34 8.27 3kuqA1 PHE 1207 HA 0.06 -0.01 0.47 -0.75 4.62 4.39 3kuqA1 PHE 1207 HB2 0.06 -0.02 0.11 -0.04 3.15 3.27 3kuqA1 PHE 1207 HB3 0.03 0.15 0.26 -0.04 3.06 3.47 3kuqA1 PHE 1207 HD2 0.02 0.04 -0.03 -0.04 7.28 7.27 3kuqA1 PHE 1207 HE2 0.09 0.00 -0.06 -0.04 7.38 7.38 3kuqA1 PHE 1207 HZ 0.33 -0.05 -0.09 -0.04 7.32 7.47 3kuqA1 LEU 1208 H 0.12 0.80 0.02 -0.55 8.37 8.77 3kuqA1 LEU 1208 HA -0.36 -0.04 0.29 -0.75 4.35 3.48 3kuqA1 LEU 1208 HB2 -0.02 0.12 0.12 -0.04 1.64 1.82 3kuqA1 LEU 1208 HB3 -0.08 -0.08 0.00 -0.04 1.64 1.44 3kuqA1 LEU 1208 HG 0.13 0.18 0.03 -0.04 1.64 1.95 3kuqA1 LEU 1208 HD13 -0.08 -0.02 -0.11 -0.04 0.93 0.68 3kuqA1 LEU 1208 HD23 -0.23 -0.03 -0.07 -0.04 0.89 0.53 3kuqA1 SER 1209 H 0.02 0.67 -0.18 -0.55 8.46 8.42 3kuqA1 SER 1209 HA -0.01 -0.01 0.48 -0.75 4.49 4.20 3kuqA1 SER 1209 HB2 0.07 0.19 0.14 -0.04 3.95 4.31 3kuqA1 SER 1209 HB3 0.12 0.08 0.24 -0.04 3.93 4.32 3kuqA1 ASP 1210 H -0.05 0.57 -0.12 -0.55 8.40 8.25 3kuqA1 ASP 1210 HA -0.05 -0.02 0.55 -0.75 4.63 4.35 3kuqA1 ASP 1210 HB2 -0.15 0.18 0.18 -0.04 2.71 2.88 3kuqA1 ASP 1210 HB3 -0.07 -0.07 0.04 -0.04 2.70 2.55 3kuqA1 VAL 1211 H -0.27 0.42 -0.25 -0.55 8.24 7.59 3kuqA1 VAL 1211 HA -0.13 -0.01 0.37 -0.75 4.13 3.60 3kuqA1 VAL 1211 HB -0.16 0.18 0.15 -0.04 2.12 2.24 3kuqA1 VAL 1211 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 3kuqA1 VAL 1211 HG23 -0.49 0.04 -0.06 -0.04 0.95 0.40 3kuqA1 THR 1212 H -0.07 0.58 -0.04 -0.55 8.28 8.20 3kuqA1 THR 1212 HA -0.02 0.18 0.46 -0.75 4.39 4.26 3kuqA1 THR 1212 HB -0.03 0.07 0.05 -0.04 4.32 4.37 3kuqA1 THR 1212 HG23 -0.01 0.09 -0.05 -0.04 1.22 1.21 3kuqA1 ALA 1213 H -0.04 0.60 -0.21 -0.55 8.40 8.20 3kuqA1 ALA 1213 HA -0.02 -0.02 0.55 -0.75 4.34 4.10 3kuqA1 ALA 1213 HB3 -0.03 0.07 0.13 -0.04 1.41 1.53 3kuqA1 ALA 1214 H -0.03 0.51 -0.40 -0.55 8.40 7.92 3kuqA1 ALA 1214 HA -0.02 0.05 0.67 -0.75 4.34 4.28 3kuqA1 ALA 1214 HB3 -0.03 0.05 0.16 -0.04 1.41 1.54 3kuqA1 VAL 1215 H -0.01 0.52 -0.57 -0.55 8.24 7.63 3kuqA1 VAL 1215 HA 0.00 -0.12 0.37 -0.75 4.13 3.63 3kuqA1 VAL 1215 HB -0.00 0.34 0.11 -0.04 2.12 2.53 3kuqA1 VAL 1215 HG13 -0.00 0.01 -0.03 -0.04 0.97 0.90 3kuqA1 VAL 1215 HG23 0.01 -0.06 -0.27 -0.04 0.95 0.58 3kuqA1 LYS 1216 H -0.00 0.20 -0.27 -0.55 8.42 7.79 3kuqA1 LYS 1216 HA 0.00 0.05 0.33 -0.75 4.32 3.94 3kuqA1 LYS 1216 HB2 -0.00 0.02 0.03 -0.04 1.87 1.88 3kuqA1 LYS 1216 HB3 -0.00 0.01 0.04 -0.04 1.79 1.79 3kuqA1 LYS 1216 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 3kuqA1 LYS 1216 HG3 -0.00 0.01 0.03 -0.04 1.46 1.45 3kuqA1 LYS 1216 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 3kuqA1 LYS 1216 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 3kuqA1 LYS 1216 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 3kuqA1 LYS 1216 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 3kuqA1 GLU 1217 H -0.00 0.32 -0.36 -0.55 8.60 8.01 3kuqA1 GLU 1217 HA 0.01 0.10 0.72 -0.75 4.29 4.36 3kuqA1 GLU 1217 HB2 -0.01 0.24 0.18 -0.04 2.09 2.46 3kuqA1 GLU 1217 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.99 3kuqA1 GLU 1217 HG2 -0.00 -0.01 -0.08 -0.04 2.34 2.21 3kuqA1 GLU 1217 HG3 -0.01 -0.08 -0.04 -0.04 2.34 2.18 3kuqA1 ASN 1218 H 0.01 0.43 0.12 -0.55 8.53 8.54 3kuqA1 ASN 1218 HA 0.03 0.13 0.35 -0.75 4.76 4.51 3kuqA1 ASN 1218 HB2 0.03 -0.04 0.01 -0.04 2.88 2.84 3kuqA1 ASN 1218 HB3 0.00 0.14 -0.24 -0.04 2.79 2.65 3kuqA1 ASN 1218 HD21 -0.02 0.39 0.04 -0.04 7.03 7.40 3kuqA1 ASN 1218 HD22 -0.02 0.07 0.12 -0.04 7.74 7.88 3kuqA1 GLN 1219 H 0.02 0.48 -0.03 -0.55 8.47 8.39 3kuqA1 GLN 1219 HA 0.02 0.16 0.28 -0.75 4.36 4.06 3kuqA1 GLN 1219 HB2 0.03 0.06 -0.05 -0.04 2.15 2.15 3kuqA1 GLN 1219 HB3 0.02 -0.07 0.17 -0.04 2.02 2.10 3kuqA1 GLN 1219 HG2 0.02 0.06 -0.07 -0.04 2.40 2.35 3kuqA1 GLN 1219 HG3 0.02 0.07 -0.39 -0.04 2.39 2.05 3kuqA1 GLN 1219 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 3kuqA1 GLN 1219 HE22 0.02 0.10 -0.04 -0.04 7.69 7.72 3kuqA1 MET 1220 H 0.03 0.13 -0.33 -0.55 8.47 7.75 3kuqA1 MET 1220 HA 0.04 0.10 0.86 -0.75 4.52 4.77 3kuqA1 MET 1220 HB2 0.04 0.03 -0.02 -0.04 2.15 2.16 3kuqA1 MET 1220 HB3 0.06 0.01 -0.10 -0.04 2.03 1.96 3kuqA1 MET 1220 HG2 0.07 0.04 -0.13 -0.04 2.63 2.57 3kuqA1 MET 1220 HG3 0.13 0.18 -0.06 -0.04 2.56 2.77 3kuqA1 MET 1220 HE3 0.12 0.02 -0.26 -0.04 2.10 1.94 3kuqA1 THR 1221 H 0.02 0.16 0.10 -0.55 8.28 8.01 3kuqA1 THR 1221 HA 0.00 0.25 0.62 -0.75 4.39 4.51 3kuqA1 THR 1221 HB 0.00 0.02 0.15 -0.04 4.32 4.46 3kuqA1 THR 1221 HG23 0.00 0.05 -0.00 -0.04 1.22 1.24 3kuqA1 PRO 1222 HA 0.01 0.13 0.48 -0.51 4.44 4.55 3kuqA1 PRO 1222 HB2 0.00 -0.06 0.05 -0.04 2.28 2.23 3kuqA1 PRO 1222 HB3 0.02 0.16 0.09 -0.04 2.02 2.25 3kuqA1 PRO 1222 HG2 0.00 0.07 0.08 -0.04 2.03 2.15 3kuqA1 PRO 1222 HG3 0.01 0.16 -0.01 -0.04 2.03 2.15 3kuqA1 PRO 1222 HD2 -0.00 0.04 0.22 -0.04 3.68 3.90 3kuqA1 PRO 1222 HD3 -0.00 0.23 0.19 -0.04 3.65 4.04 3kuqA1 THR 1223 H 0.00 0.14 -0.16 -0.55 8.28 7.71 3kuqA1 THR 1223 HA 0.01 0.10 0.47 -0.75 4.39 4.21 3kuqA1 THR 1223 HB -0.00 -0.02 0.02 -0.04 4.32 4.28 3kuqA1 THR 1223 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.09 3kuqA1 ASN 1224 H 0.01 0.03 -0.24 -0.55 8.53 7.79 3kuqA1 ASN 1224 HA 0.03 0.06 0.41 -0.75 4.76 4.51 3kuqA1 ASN 1224 HB2 0.03 0.00 0.16 -0.04 2.88 3.03 3kuqA1 ASN 1224 HB3 0.05 0.07 -0.02 -0.04 2.79 2.85 3kuqA1 ASN 1224 HD21 0.02 0.02 0.13 -0.04 7.03 7.16 3kuqA1 ASN 1224 HD22 0.03 0.16 0.41 -0.04 7.74 8.29 3kuqA1 LEU 1225 H 0.02 0.57 -0.22 -0.55 8.37 8.21 3kuqA1 LEU 1225 HA 0.05 0.10 0.48 -0.75 4.35 4.22 3kuqA1 LEU 1225 HB2 -0.00 0.09 0.06 -0.04 1.64 1.75 3kuqA1 LEU 1225 HB3 -0.05 -0.04 -0.09 -0.04 1.64 1.42 3kuqA1 LEU 1225 HG 0.04 -0.01 -0.14 -0.04 1.64 1.48 3kuqA1 LEU 1225 HD13 -0.04 -0.02 -0.11 -0.04 0.93 0.71 3kuqA1 LEU 1225 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 3kuqA1 ALA 1226 H 0.02 0.54 -0.15 -0.55 8.40 8.27 3kuqA1 ALA 1226 HA 0.03 -0.02 0.27 -0.75 4.34 3.88 3kuqA1 ALA 1226 HB3 0.04 0.05 0.12 -0.04 1.41 1.57 3kuqA1 VAL 1227 H 0.02 0.52 -0.21 -0.55 8.24 8.03 3kuqA1 VAL 1227 HA 0.01 -0.02 0.30 -0.75 4.13 3.66 3kuqA1 VAL 1227 HB 0.01 0.02 0.09 -0.04 2.12 2.20 3kuqA1 VAL 1227 HG13 0.03 0.04 -0.03 -0.04 0.97 0.97 3kuqA1 VAL 1227 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.89 3kuqA1 CYS 1228 H 0.05 0.29 -0.46 -0.55 8.50 7.84 3kuqA1 CYS 1228 HA 0.07 0.05 0.58 -0.75 4.58 4.52 3kuqA1 CYS 1228 HB2 0.11 0.07 0.06 -0.04 2.97 3.17 3kuqA1 CYS 1228 HB3 0.15 0.15 -0.02 -0.04 2.97 3.20 3kuqA1 LEU 1229 H 0.04 0.45 -0.04 -0.55 8.37 8.27 3kuqA1 LEU 1229 HA 0.07 0.13 0.86 -0.75 4.35 4.66 3kuqA1 LEU 1229 HB2 -0.02 0.09 0.02 -0.04 1.64 1.69 3kuqA1 LEU 1229 HB3 -0.05 -0.10 -0.04 -0.04 1.64 1.40 3kuqA1 LEU 1229 HG -0.07 0.04 -0.14 -0.04 1.64 1.42 3kuqA1 LEU 1229 HD13 -0.33 -0.01 -0.10 -0.04 0.93 0.45 3kuqA1 LEU 1229 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.65 3kuqA1 ALA 1230 H 0.07 0.73 0.07 -0.55 8.40 8.72 3kuqA1 ALA 1230 HA 0.31 -0.05 0.27 -0.75 4.34 4.12 3kuqA1 ALA 1230 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 3kuqA1 PRO 1231 HA 0.11 -0.11 0.32 -0.51 4.44 4.25 3kuqA1 PRO 1231 HB2 0.08 0.09 0.01 -0.04 2.28 2.42 3kuqA1 PRO 1231 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 3kuqA1 PRO 1231 HG2 0.05 0.11 0.01 -0.04 2.03 2.16 3kuqA1 PRO 1231 HG3 0.04 -0.03 -0.00 -0.04 2.03 1.99 3kuqA1 PRO 1231 HD2 0.08 0.22 -0.48 -0.04 3.68 3.45 3kuqA1 PRO 1231 HD3 0.05 0.14 -0.05 -0.04 3.65 3.75 3kuqA1 SER 1232 H 0.13 0.36 -0.24 -0.55 8.46 8.17 3kuqA1 SER 1232 HA 0.20 0.13 0.46 -0.75 4.49 4.52 3kuqA1 SER 1232 HB2 0.22 0.09 0.10 -0.04 3.95 4.32 3kuqA1 SER 1232 HB3 0.16 -0.01 0.10 -0.04 3.93 4.13 3kuqA1 LEU 1233 H 0.11 0.41 -0.10 -0.55 8.37 8.25 3kuqA1 LEU 1233 HA -0.12 0.06 0.59 -0.75 4.35 4.14 3kuqA1 LEU 1233 HB2 -0.02 0.04 -0.02 -0.04 1.64 1.60 3kuqA1 LEU 1233 HB3 -0.36 -0.07 -0.00 -0.04 1.64 1.17 3kuqA1 LEU 1233 HG -0.10 0.18 -0.06 -0.04 1.64 1.62 3kuqA1 LEU 1233 HD13 -0.20 -0.01 -0.10 -0.04 0.93 0.57 3kuqA1 LEU 1233 HD23 -0.59 -0.01 -0.08 -0.04 0.89 0.17 3kuqA1 PHE 1234 H 0.26 0.54 -0.12 -0.55 8.34 8.47 3kuqA1 PHE 1234 HA -0.11 0.08 0.77 -0.75 4.62 4.61 3kuqA1 PHE 1234 HB2 -0.02 0.18 -0.01 -0.04 3.15 3.26 3kuqA1 PHE 1234 HB3 -0.05 -0.06 -0.08 -0.04 3.06 2.83 3kuqA1 PHE 1234 HD2 -0.12 0.01 -0.04 -0.04 7.28 7.09 3kuqA1 PHE 1234 HE2 -0.40 0.00 -0.15 -0.04 7.38 6.79 3kuqA1 PHE 1234 HZ -0.40 0.01 -0.05 -0.04 7.32 6.83 3kuqA1 HIS 1235 H 0.30 0.21 -0.23 -0.55 8.41 8.15 3kuqA1 HIS 1235 HA 0.06 0.18 0.39 -0.75 4.63 4.51 3kuqA1 HIS 1235 HB2 0.04 0.05 0.06 -0.04 3.26 3.38 3kuqA1 HIS 1235 HB3 0.03 -0.06 0.19 -0.04 3.20 3.33 3kuqA1 HIS 1235 HD2 0.05 0.06 0.01 -0.04 6.97 7.05 3kuqA1 HIS 1235 HE1 -0.01 0.38 -0.31 -0.04 7.75 7.78 3kuqA1 LEU 1236 H 0.14 0.16 0.09 -0.55 8.37 8.22 3kuqA1 LEU 1236 HA 0.07 0.05 0.36 -0.75 4.35 4.07 3kuqA1 LEU 1236 HB2 0.04 -0.04 0.02 -0.04 1.64 1.62 3kuqA1 LEU 1236 HB3 0.01 -0.00 -0.05 -0.04 1.64 1.55 3kuqA1 LEU 1236 HG 0.10 0.02 -0.17 -0.04 1.64 1.55 3kuqA1 LEU 1236 HD13 -0.10 -0.03 -0.13 -0.04 0.93 0.63 3kuqA1 LEU 1236 HD23 -0.07 0.02 -0.19 -0.04 0.89 0.61 3kuqA1 ASN 1237 H 0.03 0.09 0.11 -0.55 8.53 8.22 3kuqA1 ASN 1237 HA 0.02 0.14 0.53 -0.75 4.76 4.69 3kuqA1 THR 1238 H 0.01 0.37 0.20 -0.55 8.28 8.31 3kuqA1 THR 1238 HA 0.01 0.12 0.67 -0.75 4.39 4.44 3kuqA1 THR 1238 HB 0.01 -0.06 -0.05 -0.04 4.32 4.18 3kuqA1 THR 1238 HG23 0.02 0.02 -0.18 -0.04 1.22 1.04 3kuqA1 LEU 1239 H 0.01 0.15 0.09 -0.55 8.37 8.07 3kuqA1 LEU 1239 HA 0.01 0.17 0.33 -0.75 4.35 4.09 3kuqA1 LEU 1239 HB2 0.00 0.00 0.12 -0.04 1.64 1.72 3kuqA1 LEU 1239 HB3 0.00 0.02 0.10 -0.04 1.64 1.72 3kuqA1 LEU 1239 HG 0.00 -0.01 0.34 -0.04 1.64 1.93 3kuqA1 LEU 1239 HD13 0.00 0.00 -0.16 -0.04 0.93 0.74 3kuqA1 LEU 1239 HD23 0.00 0.02 -0.46 -0.04 0.89 0.41 3kuqA1 ASP 1259 HA 0.00 -0.04 0.26 -0.75 4.63 4.10 3kuqA1 ASP 1259 HB2 0.01 0.11 0.09 -0.04 2.71 2.87 3kuqA1 ASP 1259 HB3 0.00 -0.12 0.09 -0.04 2.70 2.63 3kuqA1 GLN 1260 H 0.00 0.17 0.12 -0.55 8.47 8.22 3kuqA1 GLN 1260 HA -0.00 0.11 0.44 -0.75 4.36 4.15 3kuqA1 GLN 1260 HB2 -0.00 0.05 0.14 -0.04 2.15 2.30 3kuqA1 GLN 1260 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 3kuqA1 GLN 1260 HG2 -0.01 0.04 -0.01 -0.04 2.40 2.39 3kuqA1 GLN 1260 HG3 -0.01 -0.02 -0.17 -0.04 2.39 2.16 3kuqA1 GLN 1260 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.94 3kuqA1 GLN 1260 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.62 3kuqA1 LYS 1261 H 0.00 0.10 -0.14 -0.55 8.42 7.84 3kuqA1 LYS 1261 HA 0.00 0.09 0.41 -0.75 4.32 4.07 3kuqA1 LYS 1261 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 3kuqA1 LYS 1261 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 3kuqA1 LYS 1261 HG2 0.01 0.02 -0.21 -0.04 1.46 1.25 3kuqA1 LYS 1261 HG3 0.02 0.01 0.02 -0.04 1.46 1.46 3kuqA1 LYS 1261 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 3kuqA1 LYS 1261 HD3 0.02 0.00 -0.01 -0.04 1.68 1.64 3kuqA1 LYS 1261 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 3kuqA1 LYS 1261 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 3kuqA1 ASP 1262 H 0.00 0.13 -0.22 -0.55 8.40 7.76 3kuqA1 ASP 1262 HA 0.00 0.03 0.53 -0.75 4.63 4.45 3kuqA1 ASP 1262 HB2 0.00 0.21 0.16 -0.04 2.71 3.04 3kuqA1 ASP 1262 HB3 0.00 0.07 0.00 -0.04 2.70 2.73 3kuqA1 LEU 1263 H -0.01 0.47 -0.08 -0.55 8.37 8.21 3kuqA1 LEU 1263 HA -0.02 0.04 0.55 -0.75 4.35 4.17 3kuqA1 LEU 1263 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 3kuqA1 LEU 1263 HB3 -0.01 0.07 0.16 -0.04 1.64 1.82 3kuqA1 LEU 1263 HG -0.02 -0.01 -0.22 -0.04 1.64 1.34 3kuqA1 LEU 1263 HD13 -0.02 -0.02 0.04 -0.04 0.93 0.89 3kuqA1 LEU 1263 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 3kuqA1 ASN 1264 H -0.01 0.74 -0.04 -0.55 8.53 8.67 3kuqA1 ASN 1264 HA -0.03 -0.00 0.51 -0.75 4.76 4.49 3kuqA1 ASN 1264 HB2 -0.01 0.07 0.21 -0.04 2.88 3.12 3kuqA1 ASN 1264 HB3 -0.01 -0.03 0.02 -0.04 2.79 2.73 3kuqA1 ASN 1264 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.89 3kuqA1 ASN 1264 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 3kuqA1 GLU 1265 H -0.01 0.54 -0.17 -0.55 8.60 8.41 3kuqA1 GLU 1265 HA -0.01 0.05 0.47 -0.75 4.29 4.05 3kuqA1 GLU 1265 HB2 -0.01 0.12 0.17 -0.04 2.09 2.33 3kuqA1 GLU 1265 HB3 -0.02 -0.07 -0.08 -0.04 1.99 1.78 3kuqA1 GLU 1265 HG2 0.02 0.01 -0.19 -0.04 2.34 2.15 3kuqA1 GLU 1265 HG3 0.01 0.13 0.01 -0.04 2.34 2.45 3kuqA1 ASN 1266 H -0.04 0.55 -0.15 -0.55 8.53 8.33 3kuqA1 ASN 1266 HA -0.11 -0.01 0.43 -0.75 4.76 4.31 3kuqA1 ASN 1266 HB2 -0.03 0.06 0.13 -0.04 2.88 2.99 3kuqA1 ASN 1266 HB3 -0.04 0.18 0.19 -0.04 2.79 3.08 3kuqA1 ASN 1266 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.94 3kuqA1 ASN 1266 HD22 -0.01 0.01 -0.08 -0.04 7.74 7.61 3kuqA1 LEU 1267 H -0.06 0.57 -0.13 -0.55 8.37 8.20 3kuqA1 LEU 1267 HA -0.08 0.01 0.41 -0.75 4.35 3.94 3kuqA1 LEU 1267 HB2 -0.07 0.10 0.12 -0.04 1.64 1.74 3kuqA1 LEU 1267 HB3 -0.10 -0.05 0.02 -0.04 1.64 1.47 3kuqA1 LEU 1267 HG -0.05 0.28 0.05 -0.04 1.64 1.89 3kuqA1 LEU 1267 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.78 3kuqA1 LEU 1267 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 3kuqA1 ALA 1268 H -0.07 0.63 -0.13 -0.55 8.40 8.28 3kuqA1 ALA 1268 HA -0.20 0.01 0.45 -0.75 4.34 3.85 3kuqA1 ALA 1268 HB3 0.12 0.03 -0.06 -0.04 1.41 1.46 3kuqA1 ALA 1269 H -0.16 0.74 -0.12 -0.55 8.40 8.31 3kuqA1 ALA 1269 HA -0.22 -0.00 0.39 -0.75 4.34 3.75 3kuqA1 ALA 1269 HB3 -1.25 0.02 0.08 -0.04 1.41 0.22 3kuqA1 THR 1270 H -0.16 0.51 -0.22 -0.55 8.28 7.86 3kuqA1 THR 1270 HA -0.03 0.03 0.42 -0.75 4.39 4.06 3kuqA1 THR 1270 HB -0.08 0.09 0.14 -0.04 4.32 4.43 3kuqA1 THR 1270 HG23 -0.02 -0.03 -0.23 -0.04 1.22 0.90 3kuqA1 GLN 1271 H -0.10 0.70 -0.06 -0.55 8.47 8.46 3kuqA1 GLN 1271 HA -0.05 -0.03 0.44 -0.75 4.36 3.97 3kuqA1 GLN 1271 HB2 -0.31 0.13 0.17 -0.04 2.15 2.10 3kuqA1 GLN 1271 HB3 -0.55 0.11 0.16 -0.04 2.02 1.70 3kuqA1 GLN 1271 HG2 -0.77 0.01 -0.01 -0.04 2.40 1.59 3kuqA1 GLN 1271 HG3 -0.14 -0.05 -0.10 -0.04 2.39 2.06 3kuqA1 GLN 1271 HE21 -0.06 -0.02 0.00 -0.04 6.97 6.85 3kuqA1 GLN 1271 HE22 -0.02 -0.05 0.03 -0.04 7.69 7.62 3kuqA1 GLY 1272 H 0.21 0.79 -0.13 -0.55 8.43 8.76 3kuqA1 GLY 1272 HA2 0.21 -0.03 0.31 -0.51 4.01 3.99 3kuqA1 GLY 1272 HA3 0.32 0.07 0.29 -0.51 4.01 4.18 3kuqA1 LEU 1273 H 0.28 0.59 -0.25 -0.55 8.37 8.44 3kuqA1 LEU 1273 HA 0.28 0.01 0.43 -0.75 4.35 4.31 3kuqA1 LEU 1273 HB2 0.40 0.03 0.10 -0.04 1.64 2.13 3kuqA1 LEU 1273 HB3 0.16 0.08 0.20 -0.04 1.64 2.04 3kuqA1 LEU 1273 HG 0.09 -0.03 -0.24 -0.04 1.64 1.42 3kuqA1 LEU 1273 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.93 3kuqA1 LEU 1273 HD23 0.12 0.01 -0.05 -0.04 0.89 0.93 3kuqA1 ALA 1274 H 0.10 0.69 -0.11 -0.55 8.40 8.54 3kuqA1 ALA 1274 HA 0.05 0.05 0.39 -0.75 4.34 4.08 3kuqA1 ALA 1274 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 3kuqA1 HIS 1275 H 0.19 0.68 -0.11 -0.55 8.41 8.62 3kuqA1 HIS 1275 HA 0.03 -0.03 0.38 -0.75 4.63 4.26 3kuqA1 HIS 1275 HB2 0.09 0.12 0.11 -0.04 3.26 3.54 3kuqA1 HIS 1275 HB3 0.03 0.12 0.07 -0.04 3.20 3.38 3kuqA1 HIS 1275 HD2 0.01 0.01 -0.04 -0.04 6.97 6.90 3kuqA1 HIS 1275 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 3kuqA1 MET 1276 H 0.17 0.45 -0.28 -0.55 8.47 8.25 3kuqA1 MET 1276 HA 0.07 -0.05 0.22 -0.75 4.52 4.00 3kuqA1 MET 1276 HB2 0.11 0.13 0.14 -0.04 2.15 2.50 3kuqA1 MET 1276 HB3 0.06 -0.04 -0.05 -0.04 2.03 1.96 3kuqA1 MET 1276 HG2 0.07 -0.09 -0.03 -0.04 2.63 2.54 3kuqA1 MET 1276 HG3 0.15 0.38 0.09 -0.04 2.56 3.14 3kuqA1 MET 1276 HE3 0.06 -0.01 -0.07 -0.04 2.10 2.04 3kuqA1 ILE 1277 H 0.08 0.60 -0.03 -0.55 8.25 8.34 3kuqA1 ILE 1277 HA 0.04 0.07 0.50 -0.75 4.18 4.03 3kuqA1 ILE 1277 HB 0.03 0.01 0.16 -0.04 1.89 2.05 3kuqA1 ILE 1277 HG12 -0.00 -0.04 -0.00 -0.04 1.49 1.40 3kuqA1 ILE 1277 HG13 0.03 0.13 0.05 -0.04 1.21 1.38 3kuqA1 ILE 1277 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 3kuqA1 ILE 1277 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.73 3kuqA1 ALA 1278 H 0.06 0.63 -0.14 -0.55 8.40 8.40 3kuqA1 ALA 1278 HA 0.02 -0.06 0.36 -0.75 4.34 3.91 3kuqA1 ALA 1278 HB3 0.02 -0.02 0.10 -0.04 1.41 1.47 3kuqA1 GLU 1279 H 0.08 0.26 -0.65 -0.55 8.60 7.75 3kuqA1 GLU 1279 HA 0.06 0.12 0.41 -0.75 4.29 4.13 3kuqA1 GLU 1279 HB2 0.06 -0.02 0.03 -0.04 2.09 2.12 3kuqA1 GLU 1279 HB3 0.06 -0.05 0.05 -0.04 1.99 2.00 3kuqA1 GLU 1279 HG2 0.08 -0.03 -0.80 -0.04 2.34 1.54 3kuqA1 GLU 1279 HG3 0.14 0.12 -0.10 -0.04 2.34 2.46