============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 3 1.000 10.862 -27.582 70.541 -99.200 -91.000 TRP 16 1.040 -0.642 -11.160 93.959 -99.200 -91.000 TRP6 16 1.020 -0.249 -12.452 91.981 -99.200 -91.000 HIS 17 0.900 7.876 -13.234 95.441 -99.200 -91.000 HIS 32 0.900 24.667 9.099 79.618 -99.200 -91.000 TYR 40 0.840 7.184 -7.897 76.367 -99.200 -91.000 PHE 51 1.000 12.031 -9.559 76.278 -99.200 -91.000 HIS 63 0.900 17.350 13.962 69.052 -99.200 -91.000 HIS 69 0.900 3.623 9.597 66.838 -99.200 -91.000 PHE 74 1.000 12.682 8.386 64.198 -99.200 -91.000 TRP 80 1.040 16.187 -3.823 81.143 -99.200 -91.000 TRP6 80 1.020 14.379 -3.024 79.764 -99.200 -91.000 TYR 89 0.840 26.042 3.587 77.747 -99.200 -91.000 TRP 98 1.040 5.157 1.168 64.768 -99.200 -91.000 TRP6 98 1.020 3.279 -0.261 64.344 -99.200 -91.000 HIS 104 0.900 14.088 -19.974 75.443 -99.200 -91.000 TRP 126 1.040 13.412 -10.165 64.142 -99.200 -91.000 TRP6 126 1.020 15.698 -9.660 63.629 -99.200 -91.000 TYR 127 0.840 13.240 -20.464 67.069 -99.200 -91.000 TRP 138 1.040 -5.238 -9.244 59.401 -99.200 -91.000 TRP6 138 1.020 -3.348 -10.186 60.497 -99.200 -91.000 HIS 153 0.900 1.949 -28.171 75.444 -99.200 -91.000 TYR 176 0.840 -2.827 -21.663 66.992 -99.200 -91.000 PHE 177 1.000 4.145 -16.756 64.541 -99.200 -91.000 HIS 194 0.900 -11.312 -3.628 69.500 -99.200 -91.000 TYR 201 0.840 -2.691 -17.841 83.058 -99.200 -91.000 TRP 215 1.040 -16.798 -1.201 68.915 -99.200 -91.000 TRP6 215 1.020 -17.804 -3.055 67.802 -99.200 -91.000 HIS 232 0.900 -9.777 -18.911 68.391 -99.200 -91.000 TYR 236 0.840 -16.489 -9.398 76.051 -99.200 -91.000 PHE 272 1.000 -2.102 -9.220 85.868 -99.200 -91.000 PHE 274 1.000 -1.231 -14.904 86.267 -99.200 -91.000 TRP 281 1.040 -4.891 -13.900 93.625 -99.200 -91.000 TRP6 281 1.020 -4.821 -12.133 95.229 -99.200 -91.000 TYR 294 0.840 -2.550 -3.234 88.290 -99.200 -91.000 TRP 322 1.040 0.702 10.053 87.477 -99.200 -91.000 TRP6 322 1.020 -1.614 10.437 87.087 -99.200 -91.000 TYR 325 0.840 -0.506 -0.619 77.560 -99.200 -91.000 PHE 329 1.000 7.043 -11.979 84.883 -99.200 -91.000 TYR 332 0.840 5.095 -20.422 81.452 -99.200 -91.000 TRP 333 1.040 12.137 -23.081 80.863 -99.200 -91.000 TRP6 333 1.020 10.996 -21.194 79.958 -99.200 -91.000 PHE 339 1.000 4.041 -24.492 84.145 -99.200 -91.000 PHE 343 1.000 1.194 -8.069 89.600 -99.200 -91.000 TYR 344 0.840 4.085 -6.182 82.254 -99.200 -91.000 TRP 359 1.040 10.657 13.638 79.910 -99.200 -91.000 TRP6 359 1.020 9.938 12.143 81.633 -99.200 -91.000 TRP 377 1.040 6.887 -1.294 100.445 -99.200 -91.000 TRP6 377 1.020 8.432 0.058 101.631 -99.200 -91.000 TRP 379 1.040 6.218 -3.066 95.814 -99.200 -91.000 TRP6 379 1.020 8.431 -3.086 96.678 -99.200 -91.000 HIS 380 0.900 5.419 5.098 95.805 -99.200 -91.000 TYR 387 0.840 14.689 16.093 92.549 -99.200 -91.000 PHE 388 1.000 13.263 13.508 85.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cmlB1 ARG 1088 HA -0.02 -0.05 0.21 -0.75 4.34 3.73 2cmlB1 ARG 1088 HB2 0.02 -0.01 0.07 -0.04 1.90 1.93 2cmlB1 ARG 1088 HB3 0.04 -0.03 0.06 -0.04 1.80 1.83 2cmlB1 ARG 1088 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.63 2cmlB1 ARG 1088 HG3 0.02 -0.01 -0.10 -0.04 1.67 1.54 2cmlB1 ARG 1088 HD2 0.01 0.00 0.02 -0.04 3.22 3.20 2cmlB1 ARG 1088 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2cmlB1 THR 1089 H 0.06 0.26 0.07 -0.55 8.28 8.12 2cmlB1 THR 1089 HA -0.09 0.13 0.83 -0.75 4.39 4.50 2cmlB1 THR 1089 HB 0.06 -0.03 -0.22 -0.04 4.32 4.08 2cmlB1 THR 1089 HG23 0.15 0.02 -0.24 -0.04 1.22 1.11 2cmlB1 PHE 1090 H -0.08 0.13 0.07 -0.55 8.34 7.90 2cmlB1 PHE 1090 HA 0.15 0.19 0.76 -0.75 4.62 4.96 2cmlB1 PHE 1090 HB2 0.03 0.00 0.10 -0.04 3.15 3.24 2cmlB1 PHE 1090 HB3 0.03 -0.11 -0.05 -0.04 3.06 2.88 2cmlB1 PHE 1090 HD2 0.07 0.09 -0.02 -0.04 7.28 7.38 2cmlB1 PHE 1090 HE2 0.07 -0.03 -0.04 -0.04 7.38 7.34 2cmlB1 PHE 1090 HZ 0.04 0.02 -0.04 -0.04 7.32 7.30 2cmlB1 LEU 1091 H 0.41 0.40 0.27 -0.55 8.37 8.90 2cmlB1 LEU 1091 HA 0.14 0.05 0.51 -0.75 4.35 4.29 2cmlB1 LEU 1091 HB2 0.27 -0.01 -0.01 -0.04 1.64 1.85 2cmlB1 LEU 1091 HB3 0.16 -0.03 -0.01 -0.04 1.64 1.72 2cmlB1 LEU 1091 HG -0.17 -0.04 -0.39 -0.04 1.64 1.00 2cmlB1 LEU 1091 HD13 -0.49 -0.01 -0.03 -0.04 0.93 0.36 2cmlB1 LEU 1091 HD23 -0.79 0.00 0.00 -0.04 0.89 0.07 2cmlB1 ASN 1092 H 0.08 0.22 0.26 -0.55 8.53 8.55 2cmlB1 ASN 1092 HA -0.08 0.00 0.86 -0.75 4.76 4.79 2cmlB1 ASN 1092 HB2 0.09 0.01 0.20 -0.04 2.88 3.15 2cmlB1 ASN 1092 HB3 0.11 -0.01 0.05 -0.04 2.79 2.90 2cmlB1 ASN 1092 HD21 0.03 0.03 0.03 -0.04 7.03 7.08 2cmlB1 ASN 1092 HD22 0.05 -0.02 0.04 -0.04 7.74 7.77 2cmlB1 LEU 1093 H 1.02 0.15 0.05 -0.55 8.37 9.05 2cmlB1 LEU 1093 HA 0.33 0.20 0.57 -0.75 4.35 4.69 2cmlB1 LEU 1093 HB2 -0.04 -0.04 0.06 -0.04 1.64 1.58 2cmlB1 LEU 1093 HB3 0.14 -0.04 0.01 -0.04 1.64 1.71 2cmlB1 LEU 1093 HG 0.05 0.10 -0.04 -0.04 1.64 1.71 2cmlB1 LEU 1093 HD13 -0.10 -0.01 -0.21 -0.04 0.93 0.57 2cmlB1 LEU 1093 HD23 -0.47 0.01 -0.08 -0.04 0.89 0.31 2cmlB1 THR 1094 H 0.23 0.43 -0.43 -0.55 8.28 7.97 2cmlB1 THR 1094 HA 0.10 0.01 0.16 -0.75 4.39 3.90 2cmlB1 THR 1094 HB 0.03 0.02 0.02 -0.04 4.32 4.35 2cmlB1 THR 1094 HG23 0.11 -0.01 -0.03 -0.04 1.22 1.25 2cmlB1 LYS 1095 H -0.25 0.08 -0.08 -0.55 8.42 7.61 2cmlB1 LYS 1095 HA -0.22 0.14 0.34 -0.75 4.32 3.82 2cmlB1 LYS 1095 HB2 -2.14 -0.06 -0.01 -0.04 1.87 -0.38 2cmlB1 LYS 1095 HB3 -0.61 0.14 0.02 -0.04 1.79 1.29 2cmlB1 LYS 1095 HG2 -0.24 0.06 -0.01 -0.04 1.46 1.22 2cmlB1 LYS 1095 HG3 -0.31 -0.13 0.05 -0.04 1.46 1.03 2cmlB1 LYS 1095 HD2 -0.50 -0.02 -0.16 -0.04 1.69 0.96 2cmlB1 LYS 1095 HD3 -0.27 0.00 -0.41 -0.04 1.68 0.97 2cmlB1 LYS 1095 HE2 -0.07 -0.09 0.02 -0.04 2.99 2.81 2cmlB1 LYS 1095 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 2cmlB1 PRO 1096 HA 0.03 0.09 0.76 -0.51 4.44 4.81 2cmlB1 PRO 1096 HB2 0.00 0.07 0.14 -0.04 2.28 2.46 2cmlB1 PRO 1096 HB3 -0.01 0.02 0.15 -0.04 2.02 2.15 2cmlB1 PRO 1096 HG2 -0.06 0.02 -0.03 -0.04 2.03 1.92 2cmlB1 PRO 1096 HG3 -0.04 0.02 0.09 -0.04 2.03 2.05 2cmlB1 PRO 1096 HD2 -0.17 0.29 0.35 -0.04 3.68 4.11 2cmlB1 PRO 1096 HD3 -0.10 0.12 0.26 -0.04 3.65 3.88 2cmlB1 LEU 1097 H 0.09 0.10 0.15 -0.55 8.37 8.17 2cmlB1 LEU 1097 HA 0.11 0.23 0.73 -0.75 4.35 4.66 2cmlB1 LEU 1097 HB2 0.13 -0.09 0.12 -0.04 1.64 1.76 2cmlB1 LEU 1097 HB3 0.06 0.16 -0.13 -0.04 1.64 1.69 2cmlB1 LEU 1097 HG 0.34 -0.03 -0.02 -0.04 1.64 1.88 2cmlB1 LEU 1097 HD13 0.17 -0.01 -0.08 -0.04 0.93 0.97 2cmlB1 LEU 1097 HD23 0.20 0.02 0.00 -0.04 0.89 1.07 2cmlB1 CYS 1098 H -0.03 0.44 0.05 -0.55 8.50 8.40 2cmlB1 CYS 1098 HA -0.04 -0.00 0.32 -0.75 4.58 4.10 2cmlB1 CYS 1098 HB2 -0.13 -0.01 -0.06 -0.04 2.97 2.73 2cmlB1 CYS 1098 HB3 -0.09 0.06 -0.07 -0.04 2.97 2.83 2cmlB1 GLU 1099 H -0.03 0.06 0.11 -0.55 8.60 8.19 2cmlB1 GLU 1099 HA 0.01 0.06 0.53 -0.75 4.29 4.14 2cmlB1 GLU 1099 HB2 -0.00 0.01 0.11 -0.04 2.09 2.17 2cmlB1 GLU 1099 HB3 -0.03 -0.06 0.09 -0.04 1.99 1.96 2cmlB1 GLU 1099 HG2 0.00 0.03 -0.36 -0.04 2.34 1.97 2cmlB1 GLU 1099 HG3 0.03 0.01 -0.03 -0.04 2.34 2.30 2cmlB1 VAL 1100 H 0.06 0.19 0.11 -0.55 8.24 8.05 2cmlB1 VAL 1100 HA -0.29 0.16 0.78 -0.75 4.13 4.03 2cmlB1 VAL 1100 HB -0.16 -0.00 -0.01 -0.04 2.12 1.90 2cmlB1 VAL 1100 HG13 -1.82 0.00 -0.20 -0.04 0.97 -1.09 2cmlB1 VAL 1100 HG23 -0.57 0.04 -0.17 -0.04 0.95 0.21 2cmlB1 ASN 1101 H -0.18 0.53 0.35 -0.55 8.53 8.68 2cmlB1 ASN 1101 HA 0.36 0.14 0.88 -0.75 4.76 5.39 2cmlB1 ASN 1101 HB2 0.01 0.17 -0.19 -0.04 2.88 2.83 2cmlB1 ASN 1101 HB3 0.10 -0.06 -0.05 -0.04 2.79 2.73 2cmlB1 ASN 1101 HD21 0.02 -0.11 -0.08 -0.04 7.03 6.82 2cmlB1 ASN 1101 HD22 0.01 0.50 0.03 -0.04 7.74 8.23 2cmlB1 SER 1102 H -0.33 0.26 0.34 -0.55 8.46 8.18 2cmlB1 SER 1102 HA -0.21 0.09 0.23 -0.75 4.49 3.85 2cmlB1 SER 1102 HB2 0.10 0.01 0.17 -0.04 3.95 4.19 2cmlB1 SER 1102 HB3 0.09 0.19 0.05 -0.04 3.93 4.22 2cmlB1 TRP 1103 H 0.13 0.25 0.08 -0.55 7.97 7.88 2cmlB1 TRP 1103 HA -0.16 0.28 0.79 -0.75 4.62 4.78 2cmlB1 TRP 1103 HB2 0.06 -0.02 -0.07 -0.04 3.23 3.16 2cmlB1 TRP 1103 HB3 0.02 0.04 -0.20 -0.04 3.23 3.05 2cmlB1 TRP 1103 HD1 -0.47 -0.01 -0.20 -0.04 7.22 6.50 2cmlB1 TRP 1103 HE1 -3.01 0.02 -0.33 -0.04 10.20 6.84 2cmlB1 TRP 1103 HE3 -0.09 0.01 -0.60 -0.04 7.59 6.87 2cmlB1 TRP 1103 HZ2 -0.69 -0.01 -0.23 -0.04 7.44 6.46 2cmlB1 TRP 1103 HZ3 -0.27 0.05 -0.48 -0.04 7.13 6.39 2cmlB1 TRP 1103 HH2 -0.44 -0.01 -0.19 -0.04 7.19 6.51 2cmlB1 HIS 1104 H -0.12 0.78 0.28 -0.55 8.41 8.80 2cmlB1 HIS 1104 HA 0.12 0.14 0.81 -0.75 4.63 4.95 2cmlB1 HIS 1104 HB2 0.02 -0.01 0.08 -0.04 3.26 3.32 2cmlB1 HIS 1104 HB3 -0.01 -0.07 -0.06 -0.04 3.20 3.03 2cmlB1 HIS 1104 HD2 -0.09 0.07 -0.25 -0.04 6.97 6.65 2cmlB1 HIS 1104 HE1 -0.04 -0.02 -0.06 -0.04 7.75 7.59 2cmlB1 ILE 1105 H 0.19 0.11 0.14 -0.55 8.25 8.15 2cmlB1 ILE 1105 HA -0.34 0.09 0.64 -0.75 4.18 3.82 2cmlB1 ILE 1105 HB -0.23 0.01 0.11 -0.04 1.89 1.73 2cmlB1 ILE 1105 HG12 -1.53 -0.02 -0.05 -0.04 1.49 -0.16 2cmlB1 ILE 1105 HG13 -0.49 0.00 -0.23 -0.04 1.21 0.45 2cmlB1 ILE 1105 HG23 0.09 -0.00 0.02 -0.04 0.93 1.01 2cmlB1 ILE 1105 HD13 -1.27 0.04 0.09 -0.04 0.88 -0.30 2cmlB1 LEU 1106 H -0.26 0.61 0.50 -0.55 8.37 8.67 2cmlB1 LEU 1106 HA 0.04 0.16 0.85 -0.75 4.35 4.64 2cmlB1 LEU 1106 HB2 -0.12 -0.05 -0.14 -0.04 1.64 1.28 2cmlB1 LEU 1106 HB3 -0.07 -0.05 -0.25 -0.04 1.64 1.22 2cmlB1 LEU 1106 HG 0.03 0.01 -0.32 -0.04 1.64 1.31 2cmlB1 LEU 1106 HD13 0.08 0.00 -0.02 -0.04 0.93 0.95 2cmlB1 LEU 1106 HD23 0.25 -0.02 -0.17 -0.04 0.89 0.90 2cmlB1 SER 1107 H -0.18 0.45 0.32 -0.55 8.46 8.51 2cmlB1 SER 1107 HA -0.08 0.18 0.70 -0.75 4.49 4.53 2cmlB1 SER 1107 HB2 -0.04 0.08 -0.40 -0.04 3.95 3.54 2cmlB1 SER 1107 HB3 -0.08 -0.07 -0.15 -0.04 3.93 3.60 2cmlB1 LYS 1108 H -0.04 0.37 0.16 -0.55 8.42 8.35 2cmlB1 LYS 1108 HA -0.03 0.28 0.63 -0.75 4.32 4.44 2cmlB1 LYS 1108 HB2 -0.17 0.04 -0.00 -0.04 1.87 1.69 2cmlB1 LYS 1108 HB3 0.01 0.00 0.13 -0.04 1.79 1.89 2cmlB1 LYS 1108 HG2 0.06 -0.23 0.10 -0.04 1.46 1.35 2cmlB1 LYS 1108 HG3 0.03 0.07 0.24 -0.04 1.46 1.76 2cmlB1 LYS 1108 HD2 0.28 -0.02 0.02 -0.04 1.69 1.93 2cmlB1 LYS 1108 HD3 0.16 -0.04 -0.01 -0.04 1.68 1.75 2cmlB1 LYS 1108 HE2 0.20 0.14 -0.07 -0.04 2.99 3.22 2cmlB1 LYS 1108 HE3 0.20 -0.05 -0.07 -0.04 2.99 3.03 2cmlB1 ASP 1109 H 0.06 0.30 0.25 -0.55 8.40 8.45 2cmlB1 ASP 1109 HA 0.07 0.52 1.02 -0.75 4.63 5.48 2cmlB1 ASP 1109 HB2 0.15 0.07 -0.27 -0.04 2.71 2.62 2cmlB1 ASP 1109 HB3 0.20 -0.00 -0.06 -0.04 2.70 2.79 2cmlB1 ASN 1110 H 0.07 0.14 0.02 -0.55 8.53 8.21 2cmlB1 ASN 1110 HA 0.07 0.06 0.34 -0.75 4.76 4.48 2cmlB1 ASN 1110 HB2 0.05 0.17 -0.06 -0.04 2.88 3.00 2cmlB1 ASN 1110 HB3 0.06 -0.08 0.16 -0.04 2.79 2.90 2cmlB1 ASN 1110 HD21 0.09 0.03 -0.10 -0.04 7.03 7.00 2cmlB1 ASN 1110 HD22 0.06 0.11 -0.29 -0.04 7.74 7.58 2cmlB1 ALA 1111 H 0.05 0.02 -0.11 -0.55 8.40 7.81 2cmlB1 ALA 1111 HA -0.03 0.13 0.11 -0.75 4.34 3.79 2cmlB1 ALA 1111 HB3 -0.03 0.05 0.11 -0.04 1.41 1.50 2cmlB1 ILE 1112 H 0.05 0.03 -0.20 -0.55 8.25 7.58 2cmlB1 ILE 1112 HA -0.02 0.17 0.35 -0.75 4.18 3.93 2cmlB1 ILE 1112 HB 0.12 -0.09 -0.09 -0.04 1.89 1.79 2cmlB1 ILE 1112 HG12 0.04 -0.07 -0.22 -0.04 1.49 1.20 2cmlB1 ILE 1112 HG13 0.11 0.03 -0.19 -0.04 1.21 1.11 2cmlB1 ILE 1112 HG23 0.03 0.02 -0.22 -0.04 0.93 0.72 2cmlB1 ILE 1112 HD13 -0.08 0.02 -0.19 -0.04 0.88 0.59 2cmlB1 ARG 1113 H 0.12 0.07 -0.20 -0.55 8.46 7.89 2cmlB1 ARG 1113 HA 0.19 0.02 0.46 -0.75 4.34 4.25 2cmlB1 ARG 1113 HB2 0.08 0.11 0.07 -0.04 1.90 2.12 2cmlB1 ARG 1113 HB3 0.08 0.05 -0.06 -0.04 1.80 1.83 2cmlB1 ARG 1113 HG2 0.14 0.04 -0.13 -0.04 1.67 1.68 2cmlB1 ARG 1113 HG3 0.14 -0.18 -0.27 -0.04 1.67 1.33 2cmlB1 ARG 1113 HD2 0.09 0.02 -0.09 -0.04 3.22 3.20 2cmlB1 ARG 1113 HD3 0.08 -0.00 0.01 -0.04 3.22 3.27 2cmlB1 ILE 1114 H 0.04 0.51 -0.18 -0.55 8.25 8.07 2cmlB1 ILE 1114 HA -0.01 0.05 0.48 -0.75 4.18 3.95 2cmlB1 ILE 1114 HB -0.02 0.07 0.08 -0.04 1.89 1.97 2cmlB1 ILE 1114 HG12 -0.00 -0.04 0.02 -0.04 1.49 1.42 2cmlB1 ILE 1114 HG13 0.02 -0.01 0.04 -0.04 1.21 1.22 2cmlB1 ILE 1114 HG23 -0.05 -0.02 -0.11 -0.04 0.93 0.70 2cmlB1 ILE 1114 HD13 0.01 0.03 -0.01 -0.04 0.88 0.87 2cmlB1 GLY 1115 H -0.01 0.63 -0.10 -0.55 8.43 8.40 2cmlB1 GLY 1115 HA2 -0.09 -0.04 0.25 -0.51 4.01 3.62 2cmlB1 GLY 1115 HA3 -0.07 0.08 0.29 -0.51 4.01 3.81 2cmlB1 GLU 1116 H 0.09 0.32 -0.59 -0.55 8.60 7.87 2cmlB1 GLU 1116 HA -0.08 0.02 0.51 -0.75 4.29 3.99 2cmlB1 GLU 1116 HB2 0.04 -0.01 0.09 -0.04 2.09 2.17 2cmlB1 GLU 1116 HB3 -0.09 0.14 0.06 -0.04 1.99 2.05 2cmlB1 GLU 1116 HG2 -0.99 0.02 0.02 -0.04 2.34 1.35 2cmlB1 GLU 1116 HG3 -0.46 -0.12 -0.02 -0.04 2.34 1.71 2cmlB1 ASP 1117 H -0.08 0.37 -0.18 -0.55 8.40 7.97 2cmlB1 ASP 1117 HA -0.13 0.16 0.89 -0.75 4.63 4.80 2cmlB1 ASP 1117 HB2 -0.11 -0.03 -0.07 -0.04 2.71 2.46 2cmlB1 ASP 1117 HB3 -0.10 -0.00 0.07 -0.04 2.70 2.63 2cmlB1 ALA 1118 H -0.12 0.53 0.22 -0.55 8.40 8.48 2cmlB1 ALA 1118 HA -0.24 0.06 0.27 -0.75 4.34 3.68 2cmlB1 ALA 1118 HB3 -0.08 -0.03 -0.01 -0.04 1.41 1.25 2cmlB1 HIS 1119 H -0.04 0.10 0.02 -0.55 8.41 7.95 2cmlB1 HIS 1119 HA -0.08 0.28 0.76 -0.75 4.63 4.83 2cmlB1 HIS 1119 HB2 -0.09 -0.06 0.21 -0.04 3.26 3.29 2cmlB1 HIS 1119 HB3 -0.15 -0.02 0.07 -0.04 3.20 3.06 2cmlB1 HIS 1119 HD2 -0.03 -0.01 -0.08 -0.04 6.97 6.80 2cmlB1 HIS 1119 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 2cmlB1 ILE 1120 H -0.11 0.31 0.11 -0.55 8.25 8.01 2cmlB1 ILE 1120 HA -0.22 0.19 0.70 -0.75 4.18 4.09 2cmlB1 ILE 1120 HB -0.14 -0.05 0.09 -0.04 1.89 1.74 2cmlB1 ILE 1120 HG12 -0.12 -0.10 -0.57 -0.04 1.49 0.66 2cmlB1 ILE 1120 HG13 -0.11 0.01 -0.19 -0.04 1.21 0.88 2cmlB1 ILE 1120 HG23 -0.21 0.08 -0.13 -0.04 0.93 0.62 2cmlB1 ILE 1120 HD13 -0.17 -0.02 -0.39 -0.04 0.88 0.26 2cmlB1 LEU 1121 H -0.28 0.61 0.31 -0.55 8.37 8.46 2cmlB1 LEU 1121 HA -0.17 0.03 0.55 -0.75 4.35 4.00 2cmlB1 LEU 1121 HB2 -0.30 0.02 -0.03 -0.04 1.64 1.29 2cmlB1 LEU 1121 HB3 -0.17 0.08 -0.01 -0.04 1.64 1.49 2cmlB1 LEU 1121 HG -0.26 -0.09 -0.23 -0.04 1.64 1.03 2cmlB1 LEU 1121 HD13 -0.22 -0.00 -0.23 -0.04 0.93 0.43 2cmlB1 LEU 1121 HD23 -0.15 -0.03 -0.20 -0.04 0.89 0.47 2cmlB1 VAL 1122 H -0.13 0.51 0.30 -0.55 8.24 8.38 2cmlB1 VAL 1122 HA -0.15 0.01 0.66 -0.75 4.13 3.90 2cmlB1 VAL 1122 HB -0.05 -0.03 0.05 -0.04 2.12 2.04 2cmlB1 VAL 1122 HG13 0.01 0.01 0.00 -0.04 0.97 0.96 2cmlB1 VAL 1122 HG23 -0.17 -0.04 -0.26 -0.04 0.95 0.44 2cmlB1 THR 1123 H -0.04 0.13 0.28 -0.55 8.28 8.11 2cmlB1 THR 1123 HA -0.00 0.33 0.85 -0.75 4.39 4.82 2cmlB1 THR 1123 HB 0.05 -0.03 -0.05 -0.04 4.32 4.26 2cmlB1 THR 1123 HG23 -0.13 0.03 -0.38 -0.04 1.22 0.70 2cmlB1 ARG 1124 H 0.05 0.54 0.30 -0.55 8.46 8.80 2cmlB1 ARG 1124 HA 0.03 -0.05 0.15 -0.75 4.34 3.71 2cmlB1 ARG 1124 HB2 0.01 0.12 -0.09 -0.04 1.90 1.90 2cmlB1 ARG 1124 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.77 2cmlB1 ARG 1124 HG2 0.01 -0.15 0.01 -0.04 1.67 1.49 2cmlB1 ARG 1124 HG3 0.02 0.17 0.05 -0.04 1.67 1.87 2cmlB1 ARG 1124 HD2 -0.03 0.02 0.01 -0.04 3.22 3.17 2cmlB1 ARG 1124 HD3 -0.05 0.09 0.00 -0.04 3.22 3.23 2cmlB1 GLU 1125 H -0.03 0.09 0.14 -0.55 8.60 8.25 2cmlB1 GLU 1125 HA 0.14 0.06 0.39 -0.75 4.29 4.12 2cmlB1 GLU 1125 HB2 0.13 0.12 -0.00 -0.04 2.09 2.30 2cmlB1 GLU 1125 HB3 0.23 0.02 0.21 -0.04 1.99 2.41 2cmlB1 GLU 1125 HG2 0.17 0.02 0.03 -0.04 2.34 2.53 2cmlB1 GLU 1125 HG3 -0.07 -0.01 0.07 -0.04 2.34 2.29 2cmlB1 PRO 1126 HA -0.02 0.21 0.50 -0.51 4.44 4.62 2cmlB1 PRO 1126 HB2 -0.17 0.00 -0.09 -0.04 2.28 1.99 2cmlB1 PRO 1126 HB3 0.07 -0.05 -0.03 -0.04 2.02 1.96 2cmlB1 PRO 1126 HG2 0.09 0.04 -0.17 -0.04 2.03 1.95 2cmlB1 PRO 1126 HG3 0.11 -0.00 -0.08 -0.04 2.03 2.02 2cmlB1 PRO 1126 HD2 0.18 0.05 0.15 -0.04 3.68 4.02 2cmlB1 PRO 1126 HD3 0.09 -0.02 -0.03 -0.04 3.65 3.64 2cmlB1 TYR 1127 H -0.47 0.54 0.32 -0.55 8.29 8.14 2cmlB1 TYR 1127 HA -1.78 0.05 0.22 -0.75 4.56 2.29 2cmlB1 TYR 1127 HB2 -0.27 -0.05 0.21 -0.04 3.06 2.91 2cmlB1 TYR 1127 HB3 -0.31 0.31 0.19 -0.04 2.98 3.13 2cmlB1 TYR 1127 HD2 -0.18 0.24 -0.42 -0.04 7.15 6.74 2cmlB1 TYR 1127 HE2 -0.40 0.01 -0.30 -0.04 6.85 6.11 2cmlB1 LEU 1128 H -0.33 0.22 0.15 -0.55 8.37 7.87 2cmlB1 LEU 1128 HA -0.36 0.24 1.00 -0.75 4.35 4.47 2cmlB1 LEU 1128 HB2 -1.74 -0.04 -0.08 -0.04 1.64 -0.26 2cmlB1 LEU 1128 HB3 -0.70 0.08 0.04 -0.04 1.64 1.01 2cmlB1 LEU 1128 HG -1.15 -0.01 -0.16 -0.04 1.64 0.28 2cmlB1 LEU 1128 HD13 -0.35 -0.02 -0.21 -0.04 0.93 0.31 2cmlB1 LEU 1128 HD23 -0.29 0.01 -0.30 -0.04 0.89 0.28 2cmlB1 SER 1129 H -0.01 0.56 0.22 -0.55 8.46 8.69 2cmlB1 SER 1129 HA 0.06 0.06 0.48 -0.75 4.49 4.33 2cmlB1 SER 1129 HB2 -0.13 0.11 -0.03 -0.04 3.95 3.87 2cmlB1 SER 1129 HB3 -0.33 -0.04 -0.08 -0.04 3.93 3.43 2cmlB1 CYS 1130 H 0.30 0.19 0.20 -0.55 8.50 8.63 2cmlB1 CYS 1130 HA 0.06 0.23 1.12 -0.75 4.58 5.23 2cmlB1 CYS 1130 HB2 0.53 -0.03 0.10 -0.04 2.97 3.53 2cmlB1 CYS 1130 HB3 0.24 0.10 -0.03 -0.04 2.97 3.24 2cmlB1 ASP 1131 H -0.20 0.67 0.33 -0.55 8.40 8.66 2cmlB1 ASP 1131 HA -1.71 0.11 0.56 -0.75 4.63 2.84 2cmlB1 ASP 1131 HB2 -1.49 0.04 0.10 -0.04 2.71 1.32 2cmlB1 ASP 1131 HB3 -0.64 0.01 -0.12 -0.04 2.70 1.91 2cmlB1 PRO 1132 HA -0.48 0.08 0.36 -0.51 4.44 3.89 2cmlB1 PRO 1132 HB2 -0.28 0.04 -0.01 -0.04 2.28 1.99 2cmlB1 PRO 1132 HB3 -0.21 0.07 0.12 -0.04 2.02 1.96 2cmlB1 PRO 1132 HG2 -0.33 0.23 0.08 -0.04 2.03 1.98 2cmlB1 PRO 1132 HG3 -0.92 0.02 0.10 -0.04 2.03 1.19 2cmlB1 PRO 1132 HD2 -0.89 0.11 0.11 -0.04 3.68 2.97 2cmlB1 PRO 1132 HD3 -1.71 0.01 0.13 -0.04 3.65 2.03 2cmlB1 GLN 1133 H -0.34 -0.03 -0.40 -0.55 8.47 7.16 2cmlB1 GLN 1133 HA -0.08 0.16 0.62 -0.75 4.36 4.31 2cmlB1 GLN 1133 HB2 -0.18 -0.06 0.02 -0.04 2.15 1.89 2cmlB1 GLN 1133 HB3 -0.10 0.02 -0.11 -0.04 2.02 1.79 2cmlB1 GLN 1133 HG2 -0.08 0.00 -0.03 -0.04 2.40 2.26 2cmlB1 GLN 1133 HG3 -0.07 0.04 0.02 -0.04 2.39 2.34 2cmlB1 GLN 1133 HE21 -0.07 0.04 -0.07 -0.04 6.97 6.83 2cmlB1 GLN 1133 HE22 -0.05 0.02 -0.06 -0.04 7.69 7.55 2cmlB1 GLY 1134 H -0.16 0.11 -0.01 -0.55 8.43 7.82 2cmlB1 GLY 1134 HA2 0.00 0.07 0.25 -0.51 4.01 3.83 2cmlB1 GLY 1134 HA3 -0.04 0.12 0.51 -0.51 4.01 4.09 2cmlB1 CYS 1135 H -0.02 0.19 0.18 -0.55 8.50 8.31 2cmlB1 CYS 1135 HA -0.01 0.19 0.87 -0.75 4.58 4.88 2cmlB1 CYS 1135 HB2 -0.01 0.01 -0.00 -0.04 2.97 2.92 2cmlB1 CYS 1135 HB3 -0.07 0.04 -0.07 -0.04 2.97 2.83 2cmlB1 ARG 1136 H -0.09 0.56 0.30 -0.55 8.46 8.68 2cmlB1 ARG 1136 HA -0.30 0.04 0.88 -0.75 4.34 4.20 2cmlB1 ARG 1136 HB2 -0.11 0.04 0.02 -0.04 1.90 1.81 2cmlB1 ARG 1136 HB3 -0.56 0.06 0.04 -0.04 1.80 1.30 2cmlB1 ARG 1136 HG2 -0.21 -0.02 -0.19 -0.04 1.67 1.20 2cmlB1 ARG 1136 HG3 -0.14 -0.01 -0.51 -0.04 1.67 0.97 2cmlB1 ARG 1136 HD2 -0.12 -0.01 -0.19 -0.04 3.22 2.86 2cmlB1 ARG 1136 HD3 -0.11 -0.01 -0.17 -0.04 3.22 2.90 2cmlB1 MET 1137 H -0.88 0.64 0.25 -0.55 8.47 7.94 2cmlB1 MET 1137 HA -0.66 0.18 0.97 -0.75 4.52 4.25 2cmlB1 MET 1137 HB2 -2.29 0.05 -0.02 -0.04 2.15 -0.15 2cmlB1 MET 1137 HB3 -1.41 0.08 0.01 -0.04 2.03 0.66 2cmlB1 MET 1137 HG2 -0.44 0.05 -0.08 -0.04 2.63 2.11 2cmlB1 MET 1137 HG3 -0.48 -0.14 -0.12 -0.04 2.56 1.78 2cmlB1 MET 1137 HE3 -0.06 -0.00 -0.19 -0.04 2.10 1.81 2cmlB1 PHE 1138 H -0.67 0.86 0.41 -0.55 8.34 8.39 2cmlB1 PHE 1138 HA -0.57 0.36 0.97 -0.75 4.62 4.62 2cmlB1 PHE 1138 HB2 -1.76 -0.07 -0.15 -0.04 3.15 1.13 2cmlB1 PHE 1138 HB3 -0.85 0.05 -0.07 -0.04 3.06 2.15 2cmlB1 PHE 1138 HD2 -0.41 -0.01 -0.38 -0.04 7.28 6.43 2cmlB1 PHE 1138 HE2 -0.16 0.01 -0.17 -0.04 7.38 7.02 2cmlB1 PHE 1138 HZ -0.09 -0.03 -0.20 -0.04 7.32 6.95 2cmlB1 ALA 1139 H 0.09 0.55 0.33 -0.55 8.40 8.82 2cmlB1 ALA 1139 HA 0.06 0.21 0.14 -0.75 4.34 3.99 2cmlB1 ALA 1139 HB3 0.27 -0.00 -0.10 -0.04 1.41 1.54 2cmlB1 LEU 1140 H 0.10 0.62 0.20 -0.55 8.37 8.76 2cmlB1 LEU 1140 HA 0.07 0.14 1.00 -0.75 4.35 4.80 2cmlB1 LEU 1140 HB2 0.10 0.10 0.17 -0.04 1.64 1.97 2cmlB1 LEU 1140 HB3 0.09 0.12 -0.00 -0.04 1.64 1.81 2cmlB1 LEU 1140 HG 0.15 -0.01 -0.14 -0.04 1.64 1.59 2cmlB1 LEU 1140 HD13 0.17 -0.03 -0.21 -0.04 0.93 0.82 2cmlB1 LEU 1140 HD23 0.08 0.01 -0.33 -0.04 0.89 0.62 2cmlB1 SER 1141 H 0.02 0.66 0.39 -0.55 8.46 8.99 2cmlB1 SER 1141 HA -0.02 0.19 0.53 -0.75 4.49 4.43 2cmlB1 SER 1141 HB2 -0.05 -0.02 0.08 -0.04 3.95 3.93 2cmlB1 SER 1141 HB3 -0.02 -0.00 0.18 -0.04 3.93 4.05 2cmlB1 GLN 1142 H -0.02 0.55 0.26 -0.55 8.47 8.72 2cmlB1 GLN 1142 HA 0.06 0.21 0.83 -0.75 4.36 4.71 2cmlB1 GLN 1142 HB2 0.02 -0.06 -0.03 -0.04 2.15 2.04 2cmlB1 GLN 1142 HB3 0.07 0.00 0.05 -0.04 2.02 2.11 2cmlB1 GLN 1142 HG2 0.03 0.00 -0.36 -0.04 2.40 2.04 2cmlB1 GLN 1142 HG3 0.04 0.03 -0.11 -0.04 2.39 2.31 2cmlB1 GLN 1142 HE21 0.01 0.37 0.01 -0.04 6.97 7.32 2cmlB1 GLN 1142 HE22 0.04 0.01 -0.04 -0.04 7.69 7.65 2cmlB1 GLY 1143 H -0.01 -0.03 -0.02 -0.55 8.43 7.83 2cmlB1 GLY 1143 HA2 -0.02 -0.06 0.29 -0.51 4.01 3.71 2cmlB1 GLY 1143 HA3 0.05 0.22 0.36 -0.51 4.01 4.13 2cmlB1 THR 1144 H -0.05 0.20 -0.01 -0.55 8.28 7.87 2cmlB1 THR 1144 HA -0.08 0.04 0.47 -0.75 4.39 4.07 2cmlB1 THR 1144 HB -0.01 0.17 -0.19 -0.04 4.32 4.25 2cmlB1 THR 1144 HG23 0.02 0.06 -0.42 -0.04 1.22 0.83 2cmlB1 THR 1145 H -0.06 0.08 0.06 -0.55 8.28 7.81 2cmlB1 THR 1145 HA -0.13 0.19 0.69 -0.75 4.39 4.39 2cmlB1 THR 1145 HB -0.06 -0.02 0.02 -0.04 4.32 4.23 2cmlB1 THR 1145 HG23 -0.09 0.01 -0.20 -0.04 1.22 0.90 2cmlB1 LEU 1146 H -0.16 0.45 0.24 -0.55 8.37 8.36 2cmlB1 LEU 1146 HA -0.38 0.07 0.20 -0.75 4.35 3.48 2cmlB1 LEU 1146 HB2 -0.33 0.05 -0.04 -0.04 1.64 1.28 2cmlB1 LEU 1146 HB3 -0.23 0.10 0.10 -0.04 1.64 1.56 2cmlB1 LEU 1146 HG -0.73 0.06 -0.25 -0.04 1.64 0.68 2cmlB1 LEU 1146 HD13 -1.81 -0.02 -0.09 -0.04 0.93 -1.03 2cmlB1 LEU 1146 HD23 -0.43 -0.02 -0.20 -0.04 0.89 0.20 2cmlB1 ARG 1147 H -0.08 0.06 -0.01 -0.55 8.46 7.88 2cmlB1 ARG 1147 HA 0.01 0.17 0.68 -0.75 4.34 4.44 2cmlB1 ARG 1147 HB2 -0.01 -0.05 0.03 -0.04 1.90 1.82 2cmlB1 ARG 1147 HB3 0.01 -0.04 0.06 -0.04 1.80 1.79 2cmlB1 ARG 1147 HG2 -0.00 0.11 0.02 -0.04 1.67 1.75 2cmlB1 ARG 1147 HG3 -0.05 0.13 -0.02 -0.04 1.67 1.68 2cmlB1 ARG 1147 HD2 0.03 -0.07 0.11 -0.04 3.22 3.25 2cmlB1 ARG 1147 HD3 0.14 -0.03 0.04 -0.04 3.22 3.33 2cmlB1 GLY 1148 H -0.04 0.11 -0.61 -0.55 8.43 7.35 2cmlB1 GLY 1148 HA2 0.03 0.09 0.49 -0.51 4.01 4.11 2cmlB1 GLY 1148 HA3 0.03 -0.06 0.25 -0.51 4.01 3.72 2cmlB1 ARG 1149 H 0.01 0.12 0.18 -0.55 8.46 8.22 2cmlB1 ARG 1149 HA 0.01 0.18 0.44 -0.75 4.34 4.21 2cmlB1 ARG 1149 HB2 -0.12 -0.04 0.14 -0.04 1.90 1.83 2cmlB1 ARG 1149 HB3 -0.12 0.04 0.03 -0.04 1.80 1.70 2cmlB1 ARG 1149 HG2 -0.01 0.03 0.06 -0.04 1.67 1.71 2cmlB1 ARG 1149 HG3 -0.00 0.05 0.04 -0.04 1.67 1.72 2cmlB1 ARG 1149 HD2 -0.03 -0.03 0.06 -0.04 3.22 3.18 2cmlB1 ARG 1149 HD3 -0.06 -0.00 0.03 -0.04 3.22 3.15 2cmlB1 HIS 1150 H 0.04 -0.00 -0.10 -0.55 8.41 7.79 2cmlB1 HIS 1150 HA -0.00 0.16 0.56 -0.75 4.63 4.60 2cmlB1 HIS 1150 HB2 -0.04 -0.09 0.03 -0.04 3.26 3.12 2cmlB1 HIS 1150 HB3 -0.05 0.13 0.07 -0.04 3.20 3.31 2cmlB1 HIS 1150 HD2 -0.10 0.06 0.03 -0.04 6.97 6.92 2cmlB1 HIS 1150 HE1 -0.05 -0.01 0.02 -0.04 7.75 7.66 2cmlB1 ALA 1151 H 0.06 0.31 -0.71 -0.55 8.40 7.51 2cmlB1 ALA 1151 HA 0.07 0.07 0.31 -0.75 4.34 4.04 2cmlB1 ALA 1151 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 2cmlB1 ASN 1152 H 0.09 0.28 -0.33 -0.55 8.53 8.02 2cmlB1 ASN 1152 HA 0.12 0.02 0.45 -0.75 4.76 4.59 2cmlB1 ASN 1152 HB2 0.06 -0.03 0.14 -0.04 2.88 3.01 2cmlB1 ASN 1152 HB3 0.03 0.12 0.16 -0.04 2.79 3.06 2cmlB1 ASN 1152 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.94 2cmlB1 ASN 1152 HD22 -0.00 0.02 0.02 -0.04 7.74 7.74 2cmlB1 GLY 1153 H 0.08 0.48 0.37 -0.55 8.43 8.81 2cmlB1 GLY 1153 HA2 0.05 -0.04 0.39 -0.51 4.01 3.90 2cmlB1 GLY 1153 HA3 0.07 0.13 0.63 -0.51 4.01 4.34 2cmlB1 THR 1154 H 0.13 0.34 0.12 -0.55 8.28 8.32 2cmlB1 THR 1154 HA 0.11 0.19 0.49 -0.75 4.39 4.43 2cmlB1 THR 1154 HB 0.09 0.07 0.18 -0.04 4.32 4.62 2cmlB1 THR 1154 HG23 0.10 0.01 -0.09 -0.04 1.22 1.20 2cmlB1 ILE 1155 H 0.06 0.01 -0.28 -0.55 8.25 7.49 2cmlB1 ILE 1155 HA 0.02 0.11 0.53 -0.75 4.18 4.09 2cmlB1 ILE 1155 HB -0.02 -0.06 -0.04 -0.04 1.89 1.73 2cmlB1 ILE 1155 HG12 -0.01 0.03 -0.01 -0.04 1.49 1.46 2cmlB1 ILE 1155 HG13 -0.04 0.08 -0.16 -0.04 1.21 1.05 2cmlB1 ILE 1155 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.73 2cmlB1 ILE 1155 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 2cmlB1 HIS 1156 H 0.14 0.27 -0.38 -0.55 8.41 7.89 2cmlB1 HIS 1156 HA -0.03 -0.04 0.32 -0.75 4.63 4.13 2cmlB1 HIS 1156 HB2 -0.00 -0.06 0.06 -0.04 3.26 3.22 2cmlB1 HIS 1156 HB3 0.02 0.22 0.12 -0.04 3.20 3.52 2cmlB1 HIS 1156 HD2 0.02 0.00 -0.04 -0.04 6.97 6.91 2cmlB1 HIS 1156 HE1 -0.11 -0.05 0.08 -0.04 7.75 7.63 2cmlB1 ASP 1157 H -0.08 0.03 0.17 -0.55 8.40 7.97 2cmlB1 ASP 1157 HA -0.09 0.21 0.29 -0.75 4.63 4.28 2cmlB1 ASP 1157 HB2 -0.16 -0.09 0.14 -0.04 2.71 2.56 2cmlB1 ASP 1157 HB3 -0.16 0.03 -0.02 -0.04 2.70 2.50 2cmlB1 ARG 1158 H -0.86 0.05 -0.01 -0.55 8.46 7.09 2cmlB1 ARG 1158 HA -0.31 0.21 0.93 -0.75 4.34 4.42 2cmlB1 ARG 1158 HB2 -0.62 -0.07 0.08 -0.04 1.90 1.25 2cmlB1 ARG 1158 HB3 -1.38 0.03 -0.03 -0.04 1.80 0.38 2cmlB1 ARG 1158 HG2 -1.23 0.15 -0.15 -0.04 1.67 0.40 2cmlB1 ARG 1158 HG3 -0.57 -0.13 -0.39 -0.04 1.67 0.55 2cmlB1 ARG 1158 HD2 -2.00 0.01 -0.09 -0.04 3.22 1.10 2cmlB1 ARG 1158 HD3 -0.85 0.06 -0.07 -0.04 3.22 2.31 2cmlB1 SER 1159 H 0.04 0.37 0.20 -0.55 8.46 8.52 2cmlB1 SER 1159 HA -0.14 0.13 0.54 -0.75 4.49 4.26 2cmlB1 SER 1159 HB2 -0.35 0.04 0.10 -0.04 3.95 3.70 2cmlB1 SER 1159 HB3 -0.06 0.10 -0.18 -0.04 3.93 3.76 2cmlB1 PRO 1160 HA -0.12 0.12 0.61 -0.51 4.44 4.54 2cmlB1 PRO 1160 HB2 -0.35 0.06 0.00 -0.04 2.28 1.95 2cmlB1 PRO 1160 HB3 -0.12 0.01 0.13 -0.04 2.02 2.00 2cmlB1 PRO 1160 HG2 -0.22 0.05 0.04 -0.04 2.03 1.86 2cmlB1 PRO 1160 HG3 -0.13 0.00 0.02 -0.04 2.03 1.88 2cmlB1 PRO 1160 HD2 -1.38 0.15 0.14 -0.04 3.68 2.56 2cmlB1 PRO 1160 HD3 -0.30 0.12 0.17 -0.04 3.65 3.59 2cmlB1 PHE 1161 H -0.40 0.02 -0.59 -0.55 8.34 6.82 2cmlB1 PHE 1161 HA 0.00 0.15 0.58 -0.75 4.62 4.60 2cmlB1 PHE 1161 HB2 0.02 0.16 -0.15 -0.04 3.15 3.13 2cmlB1 PHE 1161 HB3 -0.01 0.03 0.04 -0.04 3.06 3.08 2cmlB1 PHE 1161 HD2 0.03 0.10 -0.17 -0.04 7.28 7.20 2cmlB1 PHE 1161 HE2 0.04 0.01 -0.04 -0.04 7.38 7.35 2cmlB1 PHE 1161 HZ 0.04 -0.02 -0.01 -0.04 7.32 7.29 2cmlB1 ARG 1162 H 0.03 0.04 -0.14 -0.55 8.46 7.84 2cmlB1 ARG 1162 HA 0.06 0.19 0.60 -0.75 4.34 4.43 2cmlB1 ARG 1162 HB2 0.13 -0.07 0.05 -0.04 1.90 1.96 2cmlB1 ARG 1162 HB3 0.09 0.09 0.15 -0.04 1.80 2.09 2cmlB1 ARG 1162 HG2 0.08 0.02 0.02 -0.04 1.67 1.75 2cmlB1 ARG 1162 HG3 0.06 -0.24 -0.01 -0.04 1.67 1.44 2cmlB1 ARG 1162 HD2 0.02 0.03 -0.11 -0.04 3.22 3.12 2cmlB1 ARG 1162 HD3 0.15 -0.03 0.12 -0.04 3.22 3.43 2cmlB1 ALA 1163 H 0.01 0.29 0.31 -0.55 8.40 8.46 2cmlB1 ALA 1163 HA -0.05 -0.20 0.67 -0.75 4.34 4.01 2cmlB1 ALA 1163 HB3 -0.06 0.07 0.02 -0.04 1.41 1.41 2cmlB1 LEU 1164 H -0.06 0.19 0.09 -0.55 8.37 8.04 2cmlB1 LEU 1164 HA 0.04 0.30 0.99 -0.75 4.35 4.93 2cmlB1 LEU 1164 HB2 0.04 0.02 -0.04 -0.04 1.64 1.62 2cmlB1 LEU 1164 HB3 -0.05 -0.10 0.05 -0.04 1.64 1.50 2cmlB1 LEU 1164 HG 0.11 -0.00 -0.43 -0.04 1.64 1.28 2cmlB1 LEU 1164 HD13 0.16 0.06 -0.12 -0.04 0.93 0.99 2cmlB1 LEU 1164 HD23 0.14 -0.02 -0.21 -0.04 0.89 0.75 2cmlB1 ILE 1165 H 0.05 0.59 0.40 -0.55 8.25 8.74 2cmlB1 ILE 1165 HA -0.06 0.33 1.01 -0.75 4.18 4.71 2cmlB1 ILE 1165 HB 0.03 0.01 -0.05 -0.04 1.89 1.83 2cmlB1 ILE 1165 HG12 0.04 0.04 0.00 -0.04 1.49 1.53 2cmlB1 ILE 1165 HG13 0.28 -0.08 -0.00 -0.04 1.21 1.37 2cmlB1 ILE 1165 HG23 -0.06 -0.00 -0.26 -0.04 0.93 0.57 2cmlB1 ILE 1165 HD13 -0.18 -0.01 -0.19 -0.04 0.88 0.46 2cmlB1 SER 1166 H -0.14 0.59 0.34 -0.55 8.46 8.70 2cmlB1 SER 1166 HA -0.73 0.39 0.90 -0.75 4.49 4.30 2cmlB1 SER 1166 HB2 -1.38 -0.01 0.05 -0.04 3.95 2.57 2cmlB1 SER 1166 HB3 -1.67 -0.03 -0.10 -0.04 3.93 2.09 2cmlB1 TRP 1167 H -0.65 0.48 0.29 -0.55 7.97 7.55 2cmlB1 TRP 1167 HA -0.20 0.13 0.66 -0.75 4.62 4.46 2cmlB1 TRP 1167 HB2 -0.14 0.05 0.02 -0.04 3.23 3.12 2cmlB1 TRP 1167 HB3 -0.18 0.05 -0.24 -0.04 3.23 2.82 2cmlB1 TRP 1167 HD1 -0.11 0.11 -0.39 -0.04 7.22 6.79 2cmlB1 TRP 1167 HE1 -0.10 0.29 -0.11 -0.04 10.20 10.24 2cmlB1 TRP 1167 HE3 -0.24 -0.05 -0.60 -0.04 7.59 6.66 2cmlB1 TRP 1167 HZ2 -0.11 -0.06 -0.14 -0.04 7.44 7.08 2cmlB1 TRP 1167 HZ3 -0.18 0.03 -0.37 -0.04 7.13 6.57 2cmlB1 TRP 1167 HH2 -0.13 0.03 -0.35 -0.04 7.19 6.70 2cmlB1 GLU 1168 H 0.08 0.20 0.13 -0.55 8.60 8.46 2cmlB1 GLU 1168 HA -0.11 0.05 0.53 -0.75 4.29 4.01 2cmlB1 GLU 1168 HB2 0.00 0.01 0.15 -0.04 2.09 2.21 2cmlB1 GLU 1168 HB3 0.05 -0.03 0.10 -0.04 1.99 2.07 2cmlB1 GLU 1168 HG2 -0.02 0.16 -0.10 -0.04 2.34 2.33 2cmlB1 GLU 1168 HG3 -0.04 -0.00 0.07 -0.04 2.34 2.33 2cmlB1 MET 1169 H -0.15 0.33 0.28 -0.55 8.47 8.38 2cmlB1 MET 1169 HA -0.27 -0.04 0.29 -0.75 4.52 3.75 2cmlB1 MET 1169 HB2 -0.19 -0.06 -0.29 -0.04 2.15 1.56 2cmlB1 MET 1169 HB3 -0.09 0.04 0.04 -0.04 2.03 1.98 2cmlB1 MET 1169 HG2 -0.07 0.06 -0.38 -0.04 2.63 2.20 2cmlB1 MET 1169 HG3 -0.15 -0.05 -0.17 -0.04 2.56 2.15 2cmlB1 MET 1169 HE3 0.00 0.03 -0.10 -0.04 2.10 1.99 2cmlB1 GLY 1170 H -0.03 0.10 0.08 -0.55 8.43 8.02 2cmlB1 GLY 1170 HA2 0.02 -0.10 0.19 -0.51 4.01 3.62 2cmlB1 GLY 1170 HA3 0.02 0.15 0.56 -0.51 4.01 4.23 2cmlB1 GLN 1171 H 0.14 0.37 -0.30 -0.55 8.47 8.13 2cmlB1 GLN 1171 HA 0.07 0.05 0.61 -0.75 4.36 4.34 2cmlB1 GLN 1171 HB2 0.26 0.14 0.01 -0.04 2.15 2.53 2cmlB1 GLN 1171 HB3 0.07 0.06 0.00 -0.04 2.02 2.11 2cmlB1 GLN 1171 HG2 0.04 -0.02 0.05 -0.04 2.40 2.43 2cmlB1 GLN 1171 HG3 0.06 0.02 -0.03 -0.04 2.39 2.41 2cmlB1 GLN 1171 HE21 0.02 -0.01 0.01 -0.04 6.97 6.95 2cmlB1 GLN 1171 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 2cmlB1 ALA 1172 H -0.03 0.09 0.12 -0.55 8.40 8.03 2cmlB1 ALA 1172 HA -0.10 0.10 0.64 -0.75 4.34 4.22 2cmlB1 ALA 1172 HB3 -0.11 0.04 -0.01 -0.04 1.41 1.30 2cmlB1 PRO 1173 HA -1.08 0.07 0.44 -0.51 4.44 3.37 2cmlB1 PRO 1173 HB2 -0.83 0.02 -0.06 -0.04 2.28 1.37 2cmlB1 PRO 1173 HB3 -2.59 0.05 -0.11 -0.04 2.02 -0.67 2cmlB1 PRO 1173 HG2 -0.53 0.11 0.09 -0.04 2.03 1.66 2cmlB1 PRO 1173 HG3 -0.86 0.05 -0.05 -0.04 2.03 1.13 2cmlB1 PRO 1173 HD2 -0.36 0.03 0.14 -0.04 3.68 3.45 2cmlB1 PRO 1173 HD3 -0.57 0.15 0.09 -0.04 3.65 3.28 2cmlB1 SER 1174 H -0.38 0.14 0.20 -0.55 8.46 7.87 2cmlB1 SER 1174 HA -0.33 0.24 0.97 -0.75 4.49 4.62 2cmlB1 SER 1174 HB2 -0.34 0.27 0.23 -0.04 3.95 4.07 2cmlB1 SER 1174 HB3 -0.20 0.02 -0.07 -0.04 3.93 3.64 2cmlB1 PRO 1175 HA -0.24 0.14 0.58 -0.51 4.44 4.41 2cmlB1 PRO 1175 HB2 -0.48 0.04 -0.02 -0.04 2.28 1.78 2cmlB1 PRO 1175 HB3 -0.22 0.06 0.09 -0.04 2.02 1.91 2cmlB1 PRO 1175 HG2 -0.38 0.03 0.01 -0.04 2.03 1.65 2cmlB1 PRO 1175 HG3 -0.27 0.02 -0.05 -0.04 2.03 1.69 2cmlB1 PRO 1175 HD2 -0.93 0.09 0.25 -0.04 3.68 3.04 2cmlB1 PRO 1175 HD3 -0.37 0.27 0.21 -0.04 3.65 3.73 2cmlB1 TYR 1176 H -0.38 -0.06 -0.54 -0.55 8.29 6.75 2cmlB1 TYR 1176 HA -0.06 0.24 0.62 -0.75 4.56 4.61 2cmlB1 TYR 1176 HB2 -0.05 -0.01 -0.02 -0.04 3.06 2.94 2cmlB1 TYR 1176 HB3 -0.04 0.04 0.06 -0.04 2.98 3.00 2cmlB1 TYR 1176 HD2 -0.04 0.06 -0.11 -0.04 7.15 7.02 2cmlB1 TYR 1176 HE2 0.02 0.00 -0.01 -0.04 6.85 6.83 2cmlB1 ASN 1177 H -0.09 0.09 -0.07 -0.55 8.53 7.91 2cmlB1 ASN 1177 HA 0.01 0.25 0.85 -0.75 4.76 5.12 2cmlB1 ASN 1177 HB2 0.01 -0.01 0.16 -0.04 2.88 3.00 2cmlB1 ASN 1177 HB3 0.01 -0.02 -0.08 -0.04 2.79 2.66 2cmlB1 ASN 1177 HD21 -0.21 0.33 -0.07 -0.04 7.03 7.03 2cmlB1 ASN 1177 HD22 0.00 -0.05 0.00 -0.04 7.74 7.65 2cmlB1 THR 1178 H -0.08 0.11 -0.18 -0.55 8.28 7.58 2cmlB1 THR 1178 HA 0.02 0.32 1.10 -0.75 4.39 5.07 2cmlB1 THR 1178 HB -0.05 0.01 -0.07 -0.04 4.32 4.17 2cmlB1 THR 1178 HG23 -0.27 -0.05 -0.19 -0.04 1.22 0.68 2cmlB1 ARG 1179 H -0.04 0.64 0.28 -0.55 8.46 8.78 2cmlB1 ARG 1179 HA -0.07 0.15 0.82 -0.75 4.34 4.48 2cmlB1 ARG 1179 HB2 -0.07 0.02 -0.02 -0.04 1.90 1.79 2cmlB1 ARG 1179 HB3 -0.12 -0.05 0.06 -0.04 1.80 1.66 2cmlB1 ARG 1179 HG2 -0.12 -0.07 -0.31 -0.04 1.67 1.14 2cmlB1 ARG 1179 HG3 -0.09 0.13 -0.15 -0.04 1.67 1.52 2cmlB1 ARG 1179 HD2 -0.06 -0.00 -0.10 -0.04 3.22 3.01 2cmlB1 ARG 1179 HD3 -0.05 0.02 -0.06 -0.04 3.22 3.09 2cmlB1 VAL 1180 H -0.09 0.18 0.03 -0.55 8.24 7.81 2cmlB1 VAL 1180 HA -0.12 0.16 0.77 -0.75 4.13 4.19 2cmlB1 VAL 1180 HB -0.13 -0.01 0.09 -0.04 2.12 2.03 2cmlB1 VAL 1180 HG13 -0.17 0.01 -0.16 -0.04 0.97 0.61 2cmlB1 VAL 1180 HG23 -0.08 0.01 -0.07 -0.04 0.95 0.76 2cmlB1 GLU 1181 H -0.17 0.79 0.32 -0.55 8.60 9.00 2cmlB1 GLU 1181 HA -0.28 0.07 0.56 -0.75 4.29 3.88 2cmlB1 GLU 1181 HB2 -0.07 0.04 -0.10 -0.04 2.09 1.92 2cmlB1 GLU 1181 HB3 -0.08 -0.08 -0.12 -0.04 1.99 1.66 2cmlB1 GLU 1181 HG2 -0.13 0.07 -0.25 -0.04 2.34 2.00 2cmlB1 GLU 1181 HG3 0.07 -0.02 -0.29 -0.04 2.34 2.06 2cmlB1 CYS 1182 H -0.32 0.46 0.19 -0.55 8.50 8.27 2cmlB1 CYS 1182 HA -0.97 0.10 0.30 -0.75 4.58 3.26 2cmlB1 CYS 1182 HB2 -0.20 -0.02 0.06 -0.04 2.97 2.77 2cmlB1 CYS 1182 HB3 -1.32 0.21 -0.01 -0.04 2.97 1.80 2cmlB1 ILE 1183 H -0.04 0.21 0.10 -0.55 8.25 7.97 2cmlB1 ILE 1183 HA -0.09 0.15 1.05 -0.75 4.18 4.53 2cmlB1 ILE 1183 HB -0.00 -0.04 0.09 -0.04 1.89 1.90 2cmlB1 ILE 1183 HG12 0.00 -0.07 -0.10 -0.04 1.49 1.29 2cmlB1 ILE 1183 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 2cmlB1 ILE 1183 HG23 -0.04 0.04 -0.06 -0.04 0.93 0.83 2cmlB1 ILE 1183 HD13 -0.08 0.04 -0.27 -0.04 0.88 0.53 2cmlB1 GLY 1184 H -0.10 0.40 0.16 -0.55 8.43 8.34 2cmlB1 GLY 1184 HA2 -0.47 -0.02 0.41 -0.51 4.01 3.42 2cmlB1 GLY 1184 HA3 -0.40 0.14 0.39 -0.51 4.01 3.63 2cmlB1 TRP 1185 H -1.02 0.54 0.35 -0.55 7.97 7.30 2cmlB1 TRP 1185 HA -0.01 0.18 0.80 -0.75 4.62 4.84 2cmlB1 TRP 1185 HB2 -0.05 0.14 0.27 -0.04 3.23 3.54 2cmlB1 TRP 1185 HB3 -0.07 0.02 0.12 -0.04 3.23 3.26 2cmlB1 TRP 1185 HD1 -0.10 0.12 0.02 -0.04 7.22 7.22 2cmlB1 TRP 1185 HE1 -0.07 0.00 -0.03 -0.04 10.20 10.07 2cmlB1 TRP 1185 HE3 -0.02 0.04 -0.70 -0.04 7.59 6.87 2cmlB1 TRP 1185 HZ2 -0.05 0.17 -0.33 -0.04 7.44 7.19 2cmlB1 TRP 1185 HZ3 -0.04 0.15 -0.06 -0.04 7.13 7.14 2cmlB1 TRP 1185 HH2 -0.06 -0.05 -0.11 -0.04 7.19 6.92 2cmlB1 SER 1186 H -0.11 0.26 0.24 -0.55 8.46 8.30 2cmlB1 SER 1186 HA 0.21 0.17 0.45 -0.75 4.49 4.57 2cmlB1 SER 1186 HB2 0.48 0.19 0.10 -0.04 3.95 4.68 2cmlB1 SER 1186 HB3 0.13 -0.05 0.14 -0.04 3.93 4.10 2cmlB1 SER 1187 H 0.10 0.24 0.14 -0.55 8.46 8.39 2cmlB1 SER 1187 HA 0.00 0.32 0.86 -0.75 4.49 4.92 2cmlB1 SER 1187 HB2 0.06 0.12 0.11 -0.04 3.95 4.19 2cmlB1 SER 1187 HB3 0.07 -0.06 -0.30 -0.04 3.93 3.60 2cmlB1 THR 1188 H -0.01 0.54 0.37 -0.55 8.28 8.63 2cmlB1 THR 1188 HA -0.22 0.22 0.29 -0.75 4.39 3.92 2cmlB1 THR 1188 HB -0.07 -0.11 0.17 -0.04 4.32 4.26 2cmlB1 THR 1188 HG23 -0.04 -0.01 -0.13 -0.04 1.22 1.00 2cmlB1 SER 1189 H -0.16 0.30 0.13 -0.55 8.46 8.18 2cmlB1 SER 1189 HA -0.04 0.23 0.68 -0.75 4.49 4.60 2cmlB1 SER 1189 HB2 -0.12 0.00 -0.36 -0.04 3.95 3.43 2cmlB1 SER 1189 HB3 -0.56 -0.03 -0.15 -0.04 3.93 3.15 2cmlB1 CYS 1190 H 0.02 0.71 0.32 -0.55 8.50 9.01 2cmlB1 CYS 1190 HA 0.09 0.11 0.45 -0.75 4.58 4.47 2cmlB1 CYS 1190 HB2 0.15 0.03 -0.16 -0.04 2.97 2.95 2cmlB1 CYS 1190 HB3 0.07 0.27 -0.06 -0.04 2.97 3.21 2cmlB1 HIS 1191 H 0.34 0.30 0.19 -0.55 8.41 8.68 2cmlB1 HIS 1191 HA 0.11 0.16 0.87 -0.75 4.63 5.02 2cmlB1 HIS 1191 HB2 -0.00 0.08 -0.00 -0.04 3.26 3.30 2cmlB1 HIS 1191 HB3 0.04 0.07 0.16 -0.04 3.20 3.43 2cmlB1 HIS 1191 HD2 -0.09 0.02 -0.22 -0.04 6.97 6.63 2cmlB1 HIS 1191 HE1 -0.13 0.34 -0.80 -0.04 7.75 7.11 2cmlB1 ASP 1192 H -0.03 0.56 0.31 -0.55 8.40 8.70 2cmlB1 ASP 1192 HA 0.29 0.24 0.78 -0.75 4.63 5.19 2cmlB1 ASP 1192 HB2 0.22 -0.05 0.14 -0.04 2.71 2.98 2cmlB1 ASP 1192 HB3 0.19 0.06 0.01 -0.04 2.70 2.92 2cmlB1 GLY 1193 H 0.64 0.10 -0.29 -0.55 8.43 8.34 2cmlB1 GLY 1193 HA2 0.65 0.03 0.32 -0.51 4.01 4.49 2cmlB1 GLY 1193 HA3 0.51 0.21 0.92 -0.51 4.01 5.15 2cmlB1 MET 1194 H 0.18 -0.10 -0.34 -0.55 8.47 7.66 2cmlB1 MET 1194 HA 0.04 0.35 0.84 -0.75 4.52 5.00 2cmlB1 MET 1194 HB2 0.10 -0.11 -0.01 -0.04 2.15 2.10 2cmlB1 MET 1194 HB3 -0.05 0.07 -0.08 -0.04 2.03 1.93 2cmlB1 MET 1194 HG2 -0.17 0.08 -0.66 -0.04 2.63 1.84 2cmlB1 MET 1194 HG3 -0.75 -0.06 -0.26 -0.04 2.56 1.46 2cmlB1 MET 1194 HE3 -0.26 -0.01 -0.08 -0.04 2.10 1.71 2cmlB1 SER 1195 H -0.24 0.04 0.18 -0.55 8.46 7.89 2cmlB1 SER 1195 HA -0.32 0.22 0.66 -0.75 4.49 4.30 2cmlB1 SER 1195 HB2 -0.92 -0.04 -0.07 -0.04 3.95 2.88 2cmlB1 SER 1195 HB3 -0.70 -0.09 0.09 -0.04 3.93 3.19 2cmlB1 ARG 1196 H -0.22 0.21 0.13 -0.55 8.46 8.02 2cmlB1 ARG 1196 HA -0.06 0.18 0.81 -0.75 4.34 4.53 2cmlB1 ARG 1196 HB2 0.19 -0.01 -0.09 -0.04 1.90 1.95 2cmlB1 ARG 1196 HB3 0.03 -0.02 0.05 -0.04 1.80 1.82 2cmlB1 ARG 1196 HG2 0.08 -0.03 -0.44 -0.04 1.67 1.25 2cmlB1 ARG 1196 HG3 0.09 0.15 -0.27 -0.04 1.67 1.60 2cmlB1 ARG 1196 HD2 0.19 0.01 -0.18 -0.04 3.22 3.19 2cmlB1 ARG 1196 HD3 0.31 0.02 -0.22 -0.04 3.22 3.29 2cmlB1 MET 1197 H 0.09 0.52 0.39 -0.55 8.47 8.92 2cmlB1 MET 1197 HA 0.18 0.40 1.04 -0.75 4.52 5.39 2cmlB1 MET 1197 HB2 0.22 -0.11 0.10 -0.04 2.15 2.31 2cmlB1 MET 1197 HB3 0.08 -0.02 0.15 -0.04 2.03 2.20 2cmlB1 MET 1197 HG2 -0.08 -0.05 -0.36 -0.04 2.63 2.10 2cmlB1 MET 1197 HG3 -0.04 0.17 0.01 -0.04 2.56 2.66 2cmlB1 MET 1197 HE3 -0.02 0.02 -0.17 -0.04 2.10 1.89 2cmlB1 SER 1198 H 0.14 0.48 0.24 -0.55 8.46 8.79 2cmlB1 SER 1198 HA 0.02 0.18 0.86 -0.75 4.49 4.79 2cmlB1 SER 1198 HB2 0.01 0.03 -0.01 -0.04 3.95 3.94 2cmlB1 SER 1198 HB3 -0.04 0.02 -0.16 -0.04 3.93 3.70 2cmlB1 ILE 1199 H -0.00 0.73 0.31 -0.55 8.25 8.73 2cmlB1 ILE 1199 HA 0.08 0.38 1.21 -0.75 4.18 5.10 2cmlB1 ILE 1199 HB -0.04 -0.12 0.01 -0.04 1.89 1.70 2cmlB1 ILE 1199 HG12 -0.21 0.03 -0.15 -0.04 1.49 1.12 2cmlB1 ILE 1199 HG13 -0.14 -0.10 -0.43 -0.04 1.21 0.49 2cmlB1 ILE 1199 HG23 -0.02 0.02 -0.26 -0.04 0.93 0.63 2cmlB1 ILE 1199 HD13 -0.44 -0.00 -0.19 -0.04 0.88 0.21 2cmlB1 CYS 1200 H 0.06 0.49 0.31 -0.55 8.50 8.81 2cmlB1 CYS 1200 HA -0.09 0.35 0.99 -0.75 4.58 5.09 2cmlB1 CYS 1200 HB2 -0.05 -0.04 -0.05 -0.04 2.97 2.79 2cmlB1 CYS 1200 HB3 -0.18 0.13 -0.41 -0.04 2.97 2.47 2cmlB1 MET 1201 H -0.27 0.40 0.28 -0.55 8.47 8.33 2cmlB1 MET 1201 HA -0.32 0.44 1.01 -0.75 4.52 4.89 2cmlB1 MET 1201 HB2 -0.55 -0.11 0.12 -0.04 2.15 1.58 2cmlB1 MET 1201 HB3 -0.65 0.08 -0.04 -0.04 2.03 1.38 2cmlB1 MET 1201 HG2 -0.04 0.10 -0.58 -0.04 2.63 2.07 2cmlB1 MET 1201 HG3 -0.14 -0.03 -0.36 -0.04 2.56 1.99 2cmlB1 MET 1201 HE3 0.01 0.00 -0.34 -0.04 2.10 1.73 2cmlB1 SER 1202 H -0.46 0.53 0.42 -0.55 8.46 8.40 2cmlB1 SER 1202 HA -1.62 0.05 0.53 -0.75 4.49 2.71 2cmlB1 SER 1202 HB2 -0.26 -0.06 0.11 -0.04 3.95 3.70 2cmlB1 SER 1202 HB3 -0.42 0.18 -0.04 -0.04 3.93 3.60 2cmlB1 GLY 1203 H 0.18 0.12 0.09 -0.55 8.43 8.27 2cmlB1 GLY 1203 HA2 0.09 0.02 0.30 -0.51 4.01 3.91 2cmlB1 GLY 1203 HA3 0.09 0.28 0.91 -0.51 4.01 4.78 2cmlB1 PRO 1204 HA 0.07 0.12 0.36 -0.51 4.44 4.48 2cmlB1 PRO 1204 HB2 0.03 -0.07 -0.02 -0.04 2.28 2.18 2cmlB1 PRO 1204 HB3 0.04 0.08 0.06 -0.04 2.02 2.15 2cmlB1 PRO 1204 HG2 0.04 -0.03 -0.13 -0.04 2.03 1.86 2cmlB1 PRO 1204 HG3 0.03 0.09 -0.00 -0.04 2.03 2.11 2cmlB1 PRO 1204 HD2 0.07 0.37 -0.04 -0.04 3.68 4.04 2cmlB1 PRO 1204 HD3 0.06 0.13 0.12 -0.04 3.65 3.92 2cmlB1 ASN 1205 H -0.02 0.18 0.12 -0.55 8.53 8.26 2cmlB1 ASN 1205 HA -0.04 0.09 0.38 -0.75 4.76 4.43 2cmlB1 ASN 1205 HB2 -0.04 -0.01 0.12 -0.04 2.88 2.91 2cmlB1 ASN 1205 HB3 -0.06 0.04 0.00 -0.04 2.79 2.73 2cmlB1 ASN 1205 HD21 -0.09 0.04 0.03 -0.04 7.03 6.97 2cmlB1 ASN 1205 HD22 -0.06 0.01 0.02 -0.04 7.74 7.67 2cmlB1 ASN 1206 H -0.00 0.08 -0.18 -0.55 8.53 7.88 2cmlB1 ASN 1206 HA -0.01 0.35 0.42 -0.75 4.76 4.76 2cmlB1 ASN 1206 HB2 -0.00 0.06 0.18 -0.04 2.88 3.08 2cmlB1 ASN 1206 HB3 -0.01 0.00 0.08 -0.04 2.79 2.83 2cmlB1 ASN 1206 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 2cmlB1 ASN 1206 HD22 -0.00 0.03 0.02 -0.04 7.74 7.75 2cmlB1 ASN 1207 H 0.04 0.35 -0.73 -0.55 8.53 7.64 2cmlB1 ASN 1207 HA 0.00 0.06 0.57 -0.75 4.76 4.63 2cmlB1 ASN 1207 HB2 0.02 -0.14 -0.32 -0.04 2.88 2.41 2cmlB1 ASN 1207 HB3 0.03 0.00 0.17 -0.04 2.79 2.95 2cmlB1 ASN 1207 HD21 0.01 -0.01 0.01 -0.04 7.03 7.01 2cmlB1 ASN 1207 HD22 0.02 -0.06 -0.04 -0.04 7.74 7.61 2cmlB1 ALA 1208 H 0.06 -0.03 0.04 -0.55 8.40 7.92 2cmlB1 ALA 1208 HA 0.10 0.26 0.58 -0.75 4.34 4.52 2cmlB1 ALA 1208 HB3 0.23 -0.04 0.02 -0.04 1.41 1.58 2cmlB1 SER 1209 H -0.11 0.56 0.45 -0.55 8.46 8.81 2cmlB1 SER 1209 HA -0.06 0.11 0.55 -0.75 4.49 4.34 2cmlB1 SER 1209 HB2 -0.02 0.03 0.00 -0.04 3.95 3.92 2cmlB1 SER 1209 HB3 -0.02 0.01 0.04 -0.04 3.93 3.92 2cmlB1 ALA 1210 H -0.02 0.51 0.24 -0.55 8.40 8.58 2cmlB1 ALA 1210 HA -0.08 0.32 0.89 -0.75 4.34 4.72 2cmlB1 ALA 1210 HB3 0.03 -0.02 -0.08 -0.04 1.41 1.29 2cmlB1 VAL 1211 H 0.03 0.62 0.35 -0.55 8.24 8.69 2cmlB1 VAL 1211 HA -0.02 0.22 0.98 -0.75 4.13 4.56 2cmlB1 VAL 1211 HB 0.26 -0.04 0.18 -0.04 2.12 2.48 2cmlB1 VAL 1211 HG13 -0.31 -0.00 -0.06 -0.04 0.97 0.56 2cmlB1 VAL 1211 HG23 0.01 0.00 -0.08 -0.04 0.95 0.84 2cmlB1 VAL 1212 H -0.06 0.93 0.36 -0.55 8.24 8.92 2cmlB1 VAL 1212 HA 0.03 0.13 0.89 -0.75 4.13 4.42 2cmlB1 VAL 1212 HB -0.07 0.02 0.16 -0.04 2.12 2.19 2cmlB1 VAL 1212 HG13 -0.48 -0.01 -0.15 -0.04 0.97 0.28 2cmlB1 VAL 1212 HG23 -0.06 0.01 -0.23 -0.04 0.95 0.63 2cmlB1 TRP 1213 H 0.28 0.60 0.37 -0.55 7.97 8.67 2cmlB1 TRP 1213 HA 0.01 0.21 0.79 -0.75 4.62 4.87 2cmlB1 TRP 1213 HB2 -0.01 0.02 0.18 -0.04 3.23 3.38 2cmlB1 TRP 1213 HB3 -0.00 -0.05 -0.10 -0.04 3.23 3.04 2cmlB1 TRP 1213 HD1 -0.04 0.14 -0.18 -0.04 7.22 7.09 2cmlB1 TRP 1213 HE1 -0.04 -0.06 -0.01 -0.04 10.20 10.05 2cmlB1 TRP 1213 HE3 -0.01 -0.07 -0.56 -0.04 7.59 6.91 2cmlB1 TRP 1213 HZ2 -0.02 -0.05 -0.03 -0.04 7.44 7.30 2cmlB1 TRP 1213 HZ3 -0.01 0.12 -0.02 -0.04 7.13 7.18 2cmlB1 TRP 1213 HH2 -0.01 -0.02 -0.05 -0.04 7.19 7.07 2cmlB1 TYR 1214 H 0.19 0.96 0.36 -0.55 8.29 9.26 2cmlB1 TYR 1214 HA 0.07 0.20 0.82 -0.75 4.56 4.90 2cmlB1 TYR 1214 HB2 0.02 -0.04 -0.34 -0.04 3.06 2.66 2cmlB1 TYR 1214 HB3 0.02 0.13 -0.09 -0.04 2.98 3.00 2cmlB1 TYR 1214 HD2 0.02 0.07 -0.17 -0.04 7.15 7.03 2cmlB1 TYR 1214 HE2 0.04 0.03 -0.09 -0.04 6.85 6.79 2cmlB1 GLY 1215 H -0.56 0.26 0.06 -0.55 8.43 7.64 2cmlB1 GLY 1215 HA2 -0.27 -0.07 0.35 -0.51 4.01 3.51 2cmlB1 GLY 1215 HA3 -0.28 0.09 0.38 -0.51 4.01 3.68 2cmlB1 GLY 1216 H 0.08 0.06 -0.47 -0.55 8.43 7.55 2cmlB1 GLY 1216 HA2 0.16 0.02 0.19 -0.51 4.01 3.87 2cmlB1 GLY 1216 HA3 0.09 0.10 0.47 -0.51 4.01 4.16 2cmlB1 ARG 1217 H 0.16 0.44 -0.18 -0.55 8.46 8.33 2cmlB1 ARG 1217 HA 0.06 0.20 0.84 -0.75 4.34 4.68 2cmlB1 ARG 1217 HB2 0.04 0.08 0.01 -0.04 1.90 1.99 2cmlB1 ARG 1217 HB3 -0.05 0.07 -0.04 -0.04 1.80 1.73 2cmlB1 ARG 1217 HG2 0.02 0.01 -0.02 -0.04 1.67 1.63 2cmlB1 ARG 1217 HG3 0.06 0.00 -0.31 -0.04 1.67 1.38 2cmlB1 ARG 1217 HD2 0.03 0.00 -0.05 -0.04 3.22 3.16 2cmlB1 ARG 1217 HD3 0.01 0.00 -0.04 -0.04 3.22 3.15 2cmlB1 PRO 1218 HA -0.97 0.07 0.66 -0.51 4.44 3.68 2cmlB1 PRO 1218 HB2 -0.56 0.03 -0.04 -0.04 2.28 1.67 2cmlB1 PRO 1218 HB3 -1.51 0.01 0.05 -0.04 2.02 0.53 2cmlB1 PRO 1218 HG2 -0.36 0.04 0.15 -0.04 2.03 1.81 2cmlB1 PRO 1218 HG3 -0.54 0.03 0.07 -0.04 2.03 1.55 2cmlB1 PRO 1218 HD2 -0.30 0.09 0.23 -0.04 3.68 3.67 2cmlB1 PRO 1218 HD3 -1.05 0.15 0.14 -0.04 3.65 2.85 2cmlB1 ILE 1219 H -0.25 0.76 0.52 -0.55 8.25 8.72 2cmlB1 ILE 1219 HA -0.09 0.16 0.80 -0.75 4.18 4.30 2cmlB1 ILE 1219 HB -0.02 0.03 0.09 -0.04 1.89 1.95 2cmlB1 ILE 1219 HG12 0.03 0.02 -0.02 -0.04 1.49 1.48 2cmlB1 ILE 1219 HG13 0.12 -0.03 -0.09 -0.04 1.21 1.16 2cmlB1 ILE 1219 HG23 -0.01 0.02 -0.13 -0.04 0.93 0.77 2cmlB1 ILE 1219 HD13 0.03 0.03 -0.16 -0.04 0.88 0.74 2cmlB1 THR 1220 H -0.11 0.32 0.35 -0.55 8.28 8.29 2cmlB1 THR 1220 HA -0.02 0.14 0.88 -0.75 4.39 4.64 2cmlB1 THR 1220 HB 0.06 -0.10 0.06 -0.04 4.32 4.30 2cmlB1 THR 1220 HG23 0.11 -0.02 -0.12 -0.04 1.22 1.15 2cmlB1 GLU 1221 H -0.00 0.22 0.22 -0.55 8.60 8.49 2cmlB1 GLU 1221 HA -0.00 0.33 0.96 -0.75 4.29 4.82 2cmlB1 GLU 1221 HB2 -0.00 -0.02 0.02 -0.04 2.09 2.05 2cmlB1 GLU 1221 HB3 -0.01 0.06 0.08 -0.04 1.99 2.07 2cmlB1 GLU 1221 HG2 -0.04 0.01 -0.03 -0.04 2.34 2.24 2cmlB1 GLU 1221 HG3 -0.07 0.02 -0.13 -0.04 2.34 2.11 2cmlB1 ILE 1222 H 0.04 0.57 0.20 -0.55 8.25 8.51 2cmlB1 ILE 1222 HA 0.11 0.20 0.85 -0.75 4.18 4.59 2cmlB1 ILE 1222 HB 0.13 -0.15 0.09 -0.04 1.89 1.92 2cmlB1 ILE 1222 HG12 0.17 0.09 -0.18 -0.04 1.49 1.53 2cmlB1 ILE 1222 HG13 0.15 -0.08 -0.56 -0.04 1.21 0.67 2cmlB1 ILE 1222 HG23 0.35 0.05 -0.14 -0.04 0.93 1.15 2cmlB1 ILE 1222 HD13 0.33 -0.01 -0.18 -0.04 0.88 0.98 2cmlB1 PRO 1223 HA 0.02 0.11 0.75 -0.51 4.44 4.81 2cmlB1 PRO 1223 HB2 0.07 0.14 -0.05 -0.04 2.28 2.40 2cmlB1 PRO 1223 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 2cmlB1 PRO 1223 HG2 0.11 0.02 0.02 -0.04 2.03 2.14 2cmlB1 PRO 1223 HG3 0.06 0.03 0.04 -0.04 2.03 2.12 2cmlB1 PRO 1223 HD2 0.09 0.12 0.20 -0.04 3.68 4.05 2cmlB1 PRO 1223 HD3 0.05 0.12 -0.02 -0.04 3.65 3.75 2cmlB1 SER 1224 H -0.04 0.35 0.19 -0.55 8.46 8.42 2cmlB1 SER 1224 HA -0.39 0.00 0.57 -0.75 4.49 3.92 2cmlB1 SER 1224 HB2 -0.12 0.12 0.08 -0.04 3.95 3.99 2cmlB1 SER 1224 HB3 -0.06 0.09 0.12 -0.04 3.93 4.04 2cmlB1 TRP 1225 H -0.78 0.11 0.13 -0.55 7.97 6.88 2cmlB1 TRP 1225 HA 0.01 0.24 0.75 -0.75 4.62 4.87 2cmlB1 TRP 1225 HB2 0.01 0.02 0.05 -0.04 3.23 3.26 2cmlB1 TRP 1225 HB3 0.01 0.06 -0.01 -0.04 3.23 3.25 2cmlB1 TRP 1225 HD1 0.00 0.02 -0.18 -0.04 7.22 7.02 2cmlB1 TRP 1225 HE1 -0.00 0.42 0.06 -0.04 10.20 10.64 2cmlB1 TRP 1225 HE3 0.02 0.12 -0.06 -0.04 7.59 7.63 2cmlB1 TRP 1225 HZ2 -0.00 0.05 -0.26 -0.04 7.44 7.18 2cmlB1 TRP 1225 HZ3 0.03 -0.00 -0.12 -0.04 7.13 6.99 2cmlB1 TRP 1225 HH2 0.01 -0.03 -0.15 -0.04 7.19 6.98 2cmlB1 ALA 1226 H -0.25 -0.09 -0.07 -0.55 8.40 7.45 2cmlB1 ALA 1226 HA 0.08 0.31 0.82 -0.75 4.34 4.80 2cmlB1 ALA 1226 HB3 0.08 0.01 -0.13 -0.04 1.41 1.33 2cmlB1 GLY 1227 H -0.06 0.08 -0.25 -0.55 8.43 7.66 2cmlB1 GLY 1227 HA2 -0.04 0.04 0.11 -0.51 4.01 3.61 2cmlB1 GLY 1227 HA3 -0.02 0.13 0.39 -0.51 4.01 4.01 2cmlB1 ASN 1228 H -0.10 -0.10 -0.41 -0.55 8.53 7.37 2cmlB1 ASN 1228 HA -0.04 0.18 0.46 -0.75 4.76 4.60 2cmlB1 ASN 1228 HB2 -0.03 0.19 -0.28 -0.04 2.88 2.71 2cmlB1 ASN 1228 HB3 -0.04 -0.19 0.00 -0.04 2.79 2.52 2cmlB1 ASN 1228 HD21 -0.04 -0.06 -0.10 -0.04 7.03 6.79 2cmlB1 ASN 1228 HD22 -0.03 0.04 -0.11 -0.04 7.74 7.60 2cmlB1 ILE 1229 H -0.03 0.72 0.17 -0.55 8.25 8.57 2cmlB1 ILE 1229 HA 0.05 0.04 0.34 -0.75 4.18 3.86 2cmlB1 ILE 1229 HB -0.06 0.15 -0.01 -0.04 1.89 1.93 2cmlB1 ILE 1229 HG12 -0.18 -0.05 0.02 -0.04 1.49 1.24 2cmlB1 ILE 1229 HG13 -0.08 -0.10 -0.25 -0.04 1.21 0.73 2cmlB1 ILE 1229 HG23 -0.25 0.00 -0.05 -0.04 0.93 0.60 2cmlB1 ILE 1229 HD13 -0.13 0.01 -0.06 -0.04 0.88 0.65 2cmlB1 LEU 1230 H -0.05 -0.09 -0.03 -0.55 8.37 7.66 2cmlB1 LEU 1230 HA -0.24 0.24 0.69 -0.75 4.35 4.28 2cmlB1 LEU 1230 HB2 -0.38 -0.15 0.06 -0.04 1.64 1.14 2cmlB1 LEU 1230 HB3 -0.10 -0.05 -0.05 -0.04 1.64 1.40 2cmlB1 LEU 1230 HG -0.19 0.03 -0.31 -0.04 1.64 1.13 2cmlB1 LEU 1230 HD13 -1.04 -0.00 -0.10 -0.04 0.93 -0.25 2cmlB1 LEU 1230 HD23 -0.18 -0.01 -0.33 -0.04 0.89 0.32 2cmlB1 ARG 1231 H -0.04 0.44 0.41 -0.55 8.46 8.72 2cmlB1 ARG 1231 HA 0.17 0.00 0.69 -0.75 4.34 4.45 2cmlB1 ARG 1231 HB2 0.15 -0.07 0.09 -0.04 1.90 2.03 2cmlB1 ARG 1231 HB3 0.20 0.12 -0.29 -0.04 1.80 1.79 2cmlB1 ARG 1231 HG2 0.03 0.20 0.15 -0.04 1.67 2.01 2cmlB1 ARG 1231 HG3 0.06 -0.10 -0.10 -0.04 1.67 1.48 2cmlB1 ARG 1231 HD2 0.06 -0.08 -0.02 -0.04 3.22 3.15 2cmlB1 ARG 1231 HD3 0.03 0.21 0.03 -0.04 3.22 3.45 2cmlB1 THR 1232 H 0.10 0.15 0.11 -0.55 8.28 8.08 2cmlB1 THR 1232 HA 0.05 0.22 0.94 -0.75 4.39 4.84 2cmlB1 THR 1232 HB 0.05 0.01 -0.34 -0.04 4.32 4.00 2cmlB1 THR 1232 HG23 0.02 0.02 -0.33 -0.04 1.22 0.89 2cmlB1 GLN 1233 H -0.01 0.12 0.15 -0.55 8.47 8.19 2cmlB1 GLN 1233 HA -0.02 -0.14 0.16 -0.75 4.36 3.61 2cmlB1 GLN 1233 HB2 -0.10 0.03 0.28 -0.04 2.15 2.32 2cmlB1 GLN 1233 HB3 -0.08 0.26 0.11 -0.04 2.02 2.28 2cmlB1 GLN 1233 HG2 -0.03 -0.11 0.12 -0.04 2.40 2.34 2cmlB1 GLN 1233 HG3 -0.02 0.03 0.20 -0.04 2.39 2.56 2cmlB1 GLN 1233 HE21 -0.04 -0.00 -0.03 -0.04 6.97 6.86 2cmlB1 GLN 1233 HE22 -0.07 0.15 -0.10 -0.04 7.69 7.63 2cmlB1 GLU 1234 H -0.04 0.44 0.23 -0.55 8.60 8.69 2cmlB1 GLU 1234 HA 0.01 -0.01 0.35 -0.75 4.29 3.89 2cmlB1 GLU 1234 HB2 0.14 0.18 0.31 -0.04 2.09 2.68 2cmlB1 GLU 1234 HB3 0.25 -0.01 0.23 -0.04 1.99 2.42 2cmlB1 GLU 1234 HG2 0.12 0.11 -0.23 -0.04 2.34 2.30 2cmlB1 GLU 1234 HG3 0.30 -0.01 0.04 -0.04 2.34 2.63 2cmlB1 SER 1235 H -0.28 0.13 -0.27 -0.55 8.46 7.50 2cmlB1 SER 1235 HA -1.05 0.05 0.27 -0.75 4.49 3.00 2cmlB1 SER 1235 HB2 0.15 -0.07 0.24 -0.04 3.95 4.22 2cmlB1 SER 1235 HB3 0.15 0.14 -0.02 -0.04 3.93 4.16 2cmlB1 GLU 1236 H -0.09 0.21 0.26 -0.55 8.60 8.43 2cmlB1 GLU 1236 HA -0.22 -0.09 0.44 -0.75 4.29 3.67 2cmlB1 GLU 1236 HB2 0.04 0.09 0.38 -0.04 2.09 2.57 2cmlB1 GLU 1236 HB3 0.06 0.00 0.31 -0.04 1.99 2.32 2cmlB1 GLU 1236 HG2 0.21 0.14 0.38 -0.04 2.34 3.03 2cmlB1 GLU 1236 HG3 0.15 0.13 0.02 -0.04 2.34 2.60 2cmlB1 CYS 1237 H -0.04 0.08 0.07 -0.55 8.50 8.06 2cmlB1 CYS 1237 HA -0.01 0.17 0.76 -0.75 4.58 4.75 2cmlB1 CYS 1237 HB2 0.01 0.07 0.09 -0.04 2.97 3.10 2cmlB1 CYS 1237 HB3 -0.01 -0.01 0.09 -0.04 2.97 2.99 2cmlB1 VAL 1238 H 0.01 0.42 0.15 -0.55 8.24 8.27 2cmlB1 VAL 1238 HA -0.02 0.11 0.83 -0.75 4.13 4.29 2cmlB1 VAL 1238 HB -0.05 0.00 -0.09 -0.04 2.12 1.94 2cmlB1 VAL 1238 HG13 -0.26 -0.00 -0.02 -0.04 0.97 0.64 2cmlB1 VAL 1238 HG23 0.07 0.01 -0.47 -0.04 0.95 0.51 2cmlB1 CYS 1239 H -0.10 0.20 0.16 -0.55 8.50 8.21 2cmlB1 CYS 1239 HA 0.03 0.45 1.01 -0.75 4.58 5.31 2cmlB1 CYS 1239 HB2 0.10 0.02 -0.00 -0.04 2.97 3.04 2cmlB1 CYS 1239 HB3 0.05 -0.08 -0.19 -0.04 2.97 2.71 2cmlB1 HIS 1240 H 0.06 0.64 0.22 -0.55 8.41 8.78 2cmlB1 HIS 1240 HA -0.03 0.27 0.77 -0.75 4.63 4.88 2cmlB1 HIS 1240 HB2 -0.04 0.02 -0.15 -0.04 3.26 3.06 2cmlB1 HIS 1240 HB3 -0.02 0.07 0.08 -0.04 3.20 3.28 2cmlB1 HIS 1240 HD2 -0.01 0.04 -0.21 -0.04 6.97 6.75 2cmlB1 HIS 1240 HE1 0.04 0.03 -0.06 -0.04 7.75 7.71 2cmlB1 LYS 1241 H -0.22 0.55 0.16 -0.55 8.42 8.36 2cmlB1 LYS 1241 HA -0.11 0.05 0.26 -0.75 4.32 3.77 2cmlB1 LYS 1241 HB2 -0.22 0.15 0.01 -0.04 1.87 1.77 2cmlB1 LYS 1241 HB3 -0.15 0.02 0.21 -0.04 1.79 1.83 2cmlB1 LYS 1241 HG2 -0.23 0.03 0.04 -0.04 1.46 1.26 2cmlB1 LYS 1241 HG3 -1.01 -0.11 -0.09 -0.04 1.46 0.21 2cmlB1 LYS 1241 HD2 -0.08 0.01 -0.04 -0.04 1.69 1.55 2cmlB1 LYS 1241 HD3 -0.07 0.03 0.02 -0.04 1.68 1.62 2cmlB1 LYS 1241 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 2cmlB1 LYS 1241 HE3 -0.04 -0.05 -0.01 -0.04 2.99 2.84 2cmlB1 GLY 1242 H -0.24 0.10 -0.34 -0.55 8.43 7.39 2cmlB1 GLY 1242 HA2 -0.71 -0.09 0.28 -0.51 4.01 2.99 2cmlB1 GLY 1242 HA3 -1.09 0.16 0.52 -0.51 4.01 3.09 2cmlB1 VAL 1243 H -0.12 0.48 -0.32 -0.55 8.24 7.73 2cmlB1 VAL 1243 HA -0.02 0.31 0.90 -0.75 4.13 4.57 2cmlB1 VAL 1243 HB 0.04 0.05 0.17 -0.04 2.12 2.35 2cmlB1 VAL 1243 HG13 0.12 -0.00 -0.13 -0.04 0.97 0.92 2cmlB1 VAL 1243 HG23 -0.06 0.03 -0.09 -0.04 0.95 0.79 2cmlB1 CYS 1244 H 0.08 0.84 0.32 -0.55 8.50 9.20 2cmlB1 CYS 1244 HA 0.05 0.40 1.12 -0.75 4.58 5.40 2cmlB1 CYS 1244 HB2 0.15 -0.08 0.11 -0.04 2.97 3.11 2cmlB1 CYS 1244 HB3 0.08 0.01 -0.13 -0.04 2.97 2.90 2cmlB1 PRO 1245 HA -0.26 0.29 0.92 -0.51 4.44 4.87 2cmlB1 PRO 1245 HB2 -0.21 -0.02 -0.14 -0.04 2.28 1.86 2cmlB1 PRO 1245 HB3 -0.74 0.01 -0.12 -0.04 2.02 1.14 2cmlB1 PRO 1245 HG2 -0.01 -0.00 -0.06 -0.04 2.03 1.91 2cmlB1 PRO 1245 HG3 0.12 0.02 -0.10 -0.04 2.03 2.02 2cmlB1 PRO 1245 HD2 -0.00 0.25 0.25 -0.04 3.68 4.13 2cmlB1 PRO 1245 HD3 0.06 0.20 -0.11 -0.04 3.65 3.76 2cmlB1 VAL 1246 H -0.14 0.85 0.36 -0.55 8.24 8.76 2cmlB1 VAL 1246 HA -0.01 0.10 0.84 -0.75 4.13 4.30 2cmlB1 VAL 1246 HB 0.35 0.00 0.02 -0.04 2.12 2.45 2cmlB1 VAL 1246 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.80 2cmlB1 VAL 1246 HG23 0.11 0.01 -0.26 -0.04 0.95 0.77 2cmlB1 VAL 1247 H -0.03 0.16 0.12 -0.55 8.24 7.93 2cmlB1 VAL 1247 HA -0.06 0.33 0.95 -0.75 4.13 4.59 2cmlB1 VAL 1247 HB -0.04 -0.05 0.03 -0.04 2.12 2.02 2cmlB1 VAL 1247 HG13 -0.05 0.02 -0.23 -0.04 0.97 0.66 2cmlB1 VAL 1247 HG23 -0.12 0.00 -0.17 -0.04 0.95 0.63 2cmlB1 MET 1248 H 0.07 0.55 0.36 -0.55 8.47 8.90 2cmlB1 MET 1248 HA 0.10 0.20 0.91 -0.75 4.52 4.98 2cmlB1 MET 1248 HB2 0.41 0.01 0.00 -0.04 2.15 2.53 2cmlB1 MET 1248 HB3 0.34 0.01 -0.08 -0.04 2.03 2.26 2cmlB1 MET 1248 HG2 0.14 -0.00 -0.26 -0.04 2.63 2.47 2cmlB1 MET 1248 HG3 0.18 -0.02 -0.43 -0.04 2.56 2.26 2cmlB1 MET 1248 HE3 0.31 -0.01 -0.20 -0.04 2.10 2.15 2cmlB1 THR 1249 H 0.08 0.65 0.40 -0.55 8.28 8.87 2cmlB1 THR 1249 HA 0.23 0.21 0.88 -0.75 4.39 4.96 2cmlB1 THR 1249 HB 0.01 -0.00 0.00 -0.04 4.32 4.29 2cmlB1 THR 1249 HG23 -0.05 -0.01 -0.22 -0.04 1.22 0.90 2cmlB1 ASP 1250 H 0.16 0.54 0.23 -0.55 8.40 8.78 2cmlB1 ASP 1250 HA -0.16 0.24 0.54 -0.75 4.63 4.49 2cmlB1 ASP 1250 HB2 -1.16 0.01 -0.08 -0.04 2.71 1.45 2cmlB1 ASP 1250 HB3 -0.47 0.05 0.08 -0.04 2.70 2.32 2cmlB1 GLY 1251 H -0.05 0.69 0.15 -0.55 8.43 8.68 2cmlB1 GLY 1251 HA2 -0.02 0.03 0.29 -0.51 4.01 3.80 2cmlB1 GLY 1251 HA3 0.01 0.08 0.89 -0.51 4.01 4.48 2cmlB1 PRO 1252 HA -0.04 -0.04 0.34 -0.51 4.44 4.20 2cmlB1 PRO 1252 HB2 -0.18 0.10 -0.14 -0.04 2.28 2.02 2cmlB1 PRO 1252 HB3 -0.12 -0.06 -0.02 -0.04 2.02 1.77 2cmlB1 PRO 1252 HG2 -0.12 0.08 0.03 -0.04 2.03 1.98 2cmlB1 PRO 1252 HG3 -0.07 -0.00 0.06 -0.04 2.03 1.97 2cmlB1 PRO 1252 HD2 -0.05 0.33 0.25 -0.04 3.68 4.16 2cmlB1 PRO 1252 HD3 -0.03 0.08 0.20 -0.04 3.65 3.85 2cmlB1 ALA 1253 H -0.02 0.08 0.14 -0.55 8.40 8.05 2cmlB1 ALA 1253 HA 0.14 0.17 0.65 -0.75 4.34 4.54 2cmlB1 ALA 1253 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2cmlB1 ASN 1254 H -0.10 -0.03 -0.09 -0.55 8.53 7.77 2cmlB1 ASN 1254 HA -0.04 0.32 0.69 -0.75 4.76 4.96 2cmlB1 ASN 1254 HB2 0.03 0.05 0.17 -0.04 2.88 3.09 2cmlB1 ASN 1254 HB3 -0.00 0.02 -0.02 -0.04 2.79 2.75 2cmlB1 ASN 1254 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 2cmlB1 ASN 1254 HD22 0.00 0.04 0.03 -0.04 7.74 7.77 2cmlB1 ASN 1255 H -0.47 0.38 -0.41 -0.55 8.53 7.49 2cmlB1 ASN 1255 HA -1.95 0.07 0.31 -0.75 4.76 2.43 2cmlB1 ASN 1255 HB2 -0.30 -0.04 -0.34 -0.04 2.88 2.16 2cmlB1 ASN 1255 HB3 -0.38 0.11 -0.03 -0.04 2.79 2.44 2cmlB1 ASN 1255 HD21 -0.03 -0.04 0.05 -0.04 7.03 6.98 2cmlB1 ASN 1255 HD22 -0.11 -0.02 0.02 -0.04 7.74 7.60 2cmlB1 ARG 1256 H -1.63 0.07 0.09 -0.55 8.46 6.43 2cmlB1 ARG 1256 HA -0.31 0.11 0.55 -0.75 4.34 3.94 2cmlB1 ARG 1256 HB2 -0.37 -0.02 0.16 -0.04 1.90 1.63 2cmlB1 ARG 1256 HB3 -0.27 -0.06 0.12 -0.04 1.80 1.55 2cmlB1 ARG 1256 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.55 2cmlB1 ARG 1256 HG3 -0.02 0.13 -0.09 -0.04 1.67 1.65 2cmlB1 ARG 1256 HD2 0.10 -0.01 0.04 -0.04 3.22 3.31 2cmlB1 ARG 1256 HD3 0.15 0.12 0.13 -0.04 3.22 3.58 2cmlB1 ALA 1257 H 0.04 0.16 0.25 -0.55 8.40 8.30 2cmlB1 ALA 1257 HA -0.00 0.15 0.83 -0.75 4.34 4.56 2cmlB1 ALA 1257 HB3 0.01 0.05 -0.16 -0.04 1.41 1.27 2cmlB1 ALA 1258 H 0.11 0.56 0.20 -0.55 8.40 8.73 2cmlB1 ALA 1258 HA 0.10 0.15 0.92 -0.75 4.34 4.76 2cmlB1 ALA 1258 HB3 0.29 0.02 0.08 -0.04 1.41 1.76 2cmlB1 THR 1259 H 0.06 0.21 0.10 -0.55 8.28 8.11 2cmlB1 THR 1259 HA 0.18 0.30 1.10 -0.75 4.39 5.22 2cmlB1 THR 1259 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 2cmlB1 THR 1259 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.98 2cmlB1 LYS 1260 H 0.11 0.62 0.34 -0.55 8.42 8.94 2cmlB1 LYS 1260 HA -0.16 0.27 0.88 -0.75 4.32 4.55 2cmlB1 LYS 1260 HB2 -0.34 -0.08 -0.01 -0.04 1.87 1.40 2cmlB1 LYS 1260 HB3 -0.33 0.04 -0.09 -0.04 1.79 1.37 2cmlB1 LYS 1260 HG2 -0.41 0.09 -0.11 -0.04 1.46 0.99 2cmlB1 LYS 1260 HG3 -0.72 -0.05 -0.43 -0.04 1.46 0.22 2cmlB1 LYS 1260 HD2 -1.84 -0.04 -0.14 -0.04 1.69 -0.36 2cmlB1 LYS 1260 HD3 -0.65 -0.00 -0.18 -0.04 1.68 0.81 2cmlB1 LYS 1260 HE2 -0.59 0.01 -0.14 -0.04 2.99 2.23 2cmlB1 LYS 1260 HE3 -1.63 -0.01 -0.17 -0.04 2.99 1.14 2cmlB1 ILE 1261 H -0.16 0.46 0.11 -0.55 8.25 8.11 2cmlB1 ILE 1261 HA -0.22 0.25 0.96 -0.75 4.18 4.42 2cmlB1 ILE 1261 HB -0.16 -0.05 -0.04 -0.04 1.89 1.61 2cmlB1 ILE 1261 HG12 -0.52 0.03 -0.19 -0.04 1.49 0.77 2cmlB1 ILE 1261 HG13 -0.52 -0.00 -0.20 -0.04 1.21 0.44 2cmlB1 ILE 1261 HG23 -0.64 -0.01 -0.28 -0.04 0.93 -0.04 2cmlB1 ILE 1261 HD13 -0.33 -0.02 -0.34 -0.04 0.88 0.16 2cmlB1 ILE 1262 H -0.20 0.73 0.22 -0.55 8.25 8.45 2cmlB1 ILE 1262 HA -0.22 0.28 0.99 -0.75 4.18 4.47 2cmlB1 ILE 1262 HB -0.13 -0.04 0.02 -0.04 1.89 1.71 2cmlB1 ILE 1262 HG12 -0.17 0.05 -0.20 -0.04 1.49 1.13 2cmlB1 ILE 1262 HG13 -0.05 0.02 -0.30 -0.04 1.21 0.84 2cmlB1 ILE 1262 HG23 -0.63 0.01 -0.10 -0.04 0.93 0.17 2cmlB1 ILE 1262 HD13 0.08 -0.01 -0.13 -0.04 0.88 0.78 2cmlB1 TYR 1263 H -0.06 0.66 0.23 -0.55 8.29 8.56 2cmlB1 TYR 1263 HA -0.12 0.10 0.64 -0.75 4.56 4.42 2cmlB1 TYR 1263 HB2 -0.15 -0.06 0.13 -0.04 3.06 2.94 2cmlB1 TYR 1263 HB3 -0.10 0.06 -0.08 -0.04 2.98 2.82 2cmlB1 TYR 1263 HD2 -0.09 0.09 -0.20 -0.04 7.15 6.91 2cmlB1 TYR 1263 HE2 -0.04 -0.01 -0.27 -0.04 6.85 6.49 2cmlB1 PHE 1264 H 0.09 0.46 0.13 -0.55 8.34 8.46 2cmlB1 PHE 1264 HA -0.01 0.31 0.59 -0.75 4.62 4.76 2cmlB1 PHE 1264 HB2 -0.01 0.14 0.10 -0.04 3.15 3.34 2cmlB1 PHE 1264 HB3 -0.03 -0.19 -0.12 -0.04 3.06 2.68 2cmlB1 PHE 1264 HD2 -0.02 0.09 -0.38 -0.04 7.28 6.93 2cmlB1 PHE 1264 HE2 0.01 0.02 -0.21 -0.04 7.38 7.15 2cmlB1 PHE 1264 HZ 0.04 0.00 -0.21 -0.04 7.32 7.12 2cmlB1 LYS 1265 H 0.05 0.61 0.17 -0.55 8.42 8.70 2cmlB1 LYS 1265 HA -0.08 0.39 0.67 -0.75 4.32 4.55 2cmlB1 LYS 1265 HB2 -0.08 0.04 -0.00 -0.04 1.87 1.78 2cmlB1 LYS 1265 HB3 -0.06 0.01 0.10 -0.04 1.79 1.79 2cmlB1 LYS 1265 HG2 -0.10 -0.05 -0.15 -0.04 1.46 1.12 2cmlB1 LYS 1265 HG3 -0.22 0.01 0.06 -0.04 1.46 1.27 2cmlB1 LYS 1265 HD2 -0.21 0.06 -0.06 -0.04 1.69 1.44 2cmlB1 LYS 1265 HD3 -0.09 -0.00 -0.04 -0.04 1.68 1.50 2cmlB1 LYS 1265 HE2 -0.04 -0.05 -0.04 -0.04 2.99 2.82 2cmlB1 LYS 1265 HE3 -0.18 0.03 0.00 -0.04 2.99 2.80 2cmlB1 GLU 1266 H -0.29 0.17 0.08 -0.55 8.60 8.01 2cmlB1 GLU 1266 HA -1.97 -0.03 0.28 -0.75 4.29 1.81 2cmlB1 GLU 1266 HB2 -0.22 0.20 0.10 -0.04 2.09 2.12 2cmlB1 GLU 1266 HB3 -0.46 0.01 0.14 -0.04 1.99 1.65 2cmlB1 GLU 1266 HG2 -0.13 -0.06 -0.00 -0.04 2.34 2.11 2cmlB1 GLU 1266 HG3 -0.13 -0.05 -0.32 -0.04 2.34 1.80 2cmlB1 GLY 1267 H -0.17 0.01 -0.31 -0.55 8.43 7.42 2cmlB1 GLY 1267 HA2 -0.06 -0.02 0.09 -0.51 4.01 3.50 2cmlB1 GLY 1267 HA3 -0.03 0.12 0.21 -0.51 4.01 3.80 2cmlB1 LYS 1268 H 0.02 0.26 -0.47 -0.55 8.42 7.67 2cmlB1 LYS 1268 HA 0.09 0.17 0.74 -0.75 4.32 4.56 2cmlB1 LYS 1268 HB2 -0.01 0.06 0.01 -0.04 1.87 1.89 2cmlB1 LYS 1268 HB3 0.00 0.03 -0.03 -0.04 1.79 1.75 2cmlB1 LYS 1268 HG2 -0.01 0.03 -0.19 -0.04 1.46 1.25 2cmlB1 LYS 1268 HG3 -0.05 0.12 -0.10 -0.04 1.46 1.38 2cmlB1 LYS 1268 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 2cmlB1 LYS 1268 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 2cmlB1 LYS 1268 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2cmlB1 LYS 1268 HE3 -0.01 0.04 -0.02 -0.04 2.99 2.96 2cmlB1 ILE 1269 H 0.05 0.15 0.08 -0.55 8.25 7.98 2cmlB1 ILE 1269 HA -0.27 0.10 0.46 -0.75 4.18 3.71 2cmlB1 ILE 1269 HB -0.03 0.00 0.10 -0.04 1.89 1.92 2cmlB1 ILE 1269 HG12 -0.24 -0.00 -0.10 -0.04 1.49 1.11 2cmlB1 ILE 1269 HG13 0.11 -0.03 -0.07 -0.04 1.21 1.18 2cmlB1 ILE 1269 HG23 -0.13 0.02 -0.29 -0.04 0.93 0.49 2cmlB1 ILE 1269 HD13 0.04 0.01 -0.06 -0.04 0.88 0.84 2cmlB1 GLN 1270 H -0.13 0.79 0.43 -0.55 8.47 9.01 2cmlB1 GLN 1270 HA -0.06 0.13 0.78 -0.75 4.36 4.46 2cmlB1 GLN 1270 HB2 -0.05 -0.01 -0.02 -0.04 2.15 2.03 2cmlB1 GLN 1270 HB3 -0.06 -0.02 0.03 -0.04 2.02 1.93 2cmlB1 GLN 1270 HG2 -0.04 0.04 -0.13 -0.04 2.40 2.23 2cmlB1 GLN 1270 HG3 -0.04 -0.02 -0.18 -0.04 2.39 2.11 2cmlB1 GLN 1270 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.83 2cmlB1 GLN 1270 HE22 -0.05 0.00 -0.03 -0.04 7.69 7.57 2cmlB1 LYS 1271 H -0.08 0.23 0.22 -0.55 8.42 8.24 2cmlB1 LYS 1271 HA -0.07 0.10 0.59 -0.75 4.32 4.20 2cmlB1 LYS 1271 HB2 -0.16 0.11 -0.31 -0.04 1.87 1.47 2cmlB1 LYS 1271 HB3 -0.16 -0.08 -0.09 -0.04 1.79 1.42 2cmlB1 LYS 1271 HG2 -0.07 -0.01 -0.22 -0.04 1.46 1.12 2cmlB1 LYS 1271 HG3 -0.10 -0.01 0.07 -0.04 1.46 1.39 2cmlB1 LYS 1271 HD2 -0.21 -0.01 0.00 -0.04 1.69 1.44 2cmlB1 LYS 1271 HD3 -0.48 0.02 0.00 -0.04 1.68 1.17 2cmlB1 LYS 1271 HE2 -0.13 -0.01 0.03 -0.04 2.99 2.83 2cmlB1 LYS 1271 HE3 -0.10 -0.08 0.02 -0.04 2.99 2.78 2cmlB1 ILE 1272 H -0.05 0.28 0.16 -0.55 8.25 8.08 2cmlB1 ILE 1272 HA -0.06 0.26 0.97 -0.75 4.18 4.59 2cmlB1 ILE 1272 HB -0.12 -0.02 0.10 -0.04 1.89 1.81 2cmlB1 ILE 1272 HG12 -0.14 0.03 -0.10 -0.04 1.49 1.23 2cmlB1 ILE 1272 HG13 -0.10 -0.08 -0.28 -0.04 1.21 0.71 2cmlB1 ILE 1272 HG23 -0.25 -0.01 -0.18 -0.04 0.93 0.44 2cmlB1 ILE 1272 HD13 -0.10 0.00 -0.07 -0.04 0.88 0.67 2cmlB1 GLU 1273 H 0.01 0.74 0.27 -0.55 8.60 9.08 2cmlB1 GLU 1273 HA -0.01 0.17 0.88 -0.75 4.29 4.57 2cmlB1 GLU 1273 HB2 0.16 -0.10 0.02 -0.04 2.09 2.12 2cmlB1 GLU 1273 HB3 0.18 0.16 0.01 -0.04 1.99 2.30 2cmlB1 GLU 1273 HG2 0.04 0.03 0.06 -0.04 2.34 2.42 2cmlB1 GLU 1273 HG3 0.13 -0.04 -0.23 -0.04 2.34 2.16 2cmlB1 GLU 1274 H -0.02 0.14 0.13 -0.55 8.60 8.30 2cmlB1 GLU 1274 HA -0.11 0.21 0.83 -0.75 4.29 4.46 2cmlB1 GLU 1274 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.06 2cmlB1 GLU 1274 HB3 -0.02 0.15 0.02 -0.04 1.99 2.09 2cmlB1 GLU 1274 HG2 -0.14 0.04 0.02 -0.04 2.34 2.23 2cmlB1 GLU 1274 HG3 -0.12 -0.06 -0.01 -0.04 2.34 2.11 2cmlB1 LEU 1275 H -0.02 0.57 0.21 -0.55 8.37 8.58 2cmlB1 LEU 1275 HA 0.10 -0.04 0.28 -0.75 4.35 3.94 2cmlB1 LEU 1275 HB2 -0.03 -0.06 -0.07 -0.04 1.64 1.44 2cmlB1 LEU 1275 HB3 0.03 0.00 0.08 -0.04 1.64 1.71 2cmlB1 LEU 1275 HG 0.08 0.09 -0.40 -0.04 1.64 1.37 2cmlB1 LEU 1275 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.72 2cmlB1 LEU 1275 HD23 0.02 -0.01 -0.25 -0.04 0.89 0.62 2cmlB1 ALA 1276 H 0.57 0.18 0.15 -0.55 8.40 8.76 2cmlB1 ALA 1276 HA 0.05 0.16 0.68 -0.75 4.34 4.47 2cmlB1 ALA 1276 HB3 -0.09 0.01 0.01 -0.04 1.41 1.30 2cmlB1 GLY 1277 H 0.02 0.16 0.17 -0.55 8.43 8.23 2cmlB1 GLY 1277 HA2 0.01 0.01 0.42 -0.51 4.01 3.95 2cmlB1 GLY 1277 HA3 0.02 0.03 1.00 -0.51 4.01 4.55 2cmlB1 ASN 1278 H 0.04 0.67 0.21 -0.55 8.53 8.90 2cmlB1 ASN 1278 HA 0.09 0.19 0.52 -0.75 4.76 4.81 2cmlB1 ASN 1278 HB2 0.10 -0.02 0.19 -0.04 2.88 3.10 2cmlB1 ASN 1278 HB3 0.16 0.19 0.08 -0.04 2.79 3.18 2cmlB1 ASN 1278 HD21 0.03 -0.04 0.04 -0.04 7.03 7.02 2cmlB1 ASN 1278 HD22 0.05 0.00 0.11 -0.04 7.74 7.86 2cmlB1 ALA 1279 H -0.01 -0.00 -0.37 -0.55 8.40 7.47 2cmlB1 ALA 1279 HA -0.38 0.02 0.35 -0.75 4.34 3.57 2cmlB1 ALA 1279 HB3 -0.17 0.04 -0.09 -0.04 1.41 1.15 2cmlB1 GLN 1280 H 0.34 0.07 0.13 -0.55 8.47 8.46 2cmlB1 GLN 1280 HA 0.26 0.21 0.54 -0.75 4.36 4.62 2cmlB1 GLN 1280 HB2 0.24 -0.09 0.05 -0.04 2.15 2.31 2cmlB1 GLN 1280 HB3 0.31 -0.02 0.03 -0.04 2.02 2.30 2cmlB1 GLN 1280 HG2 0.17 0.09 -0.09 -0.04 2.40 2.53 2cmlB1 GLN 1280 HG3 0.22 0.04 0.04 -0.04 2.39 2.66 2cmlB1 GLN 1280 HE21 -0.09 -0.03 0.03 -0.04 6.97 6.84 2cmlB1 GLN 1280 HE22 0.00 0.10 0.07 -0.04 7.69 7.82 2cmlB1 HIS 1281 H 0.28 0.15 -0.01 -0.55 8.41 8.29 2cmlB1 HIS 1281 HA 0.18 0.14 0.52 -0.75 4.63 4.72 2cmlB1 HIS 1281 HB2 0.56 0.08 -0.26 -0.04 3.26 3.61 2cmlB1 HIS 1281 HB3 0.30 -0.19 0.03 -0.04 3.20 3.30 2cmlB1 HIS 1281 HD2 0.00 0.06 -0.01 -0.04 6.97 6.98 2cmlB1 HIS 1281 HE1 0.06 0.04 -0.05 -0.04 7.75 7.75 2cmlB1 ILE 1282 H -0.46 0.25 -0.00 -0.55 8.25 7.49 2cmlB1 ILE 1282 HA -0.04 0.20 0.84 -0.75 4.18 4.43 2cmlB1 ILE 1282 HB -0.07 -0.03 -0.12 -0.04 1.89 1.64 2cmlB1 ILE 1282 HG12 -0.03 -0.03 -0.77 -0.04 1.49 0.61 2cmlB1 ILE 1282 HG13 -0.04 -0.01 -0.27 -0.04 1.21 0.84 2cmlB1 ILE 1282 HG23 -0.05 -0.01 -0.34 -0.04 0.93 0.49 2cmlB1 ILE 1282 HD13 -0.08 0.00 -0.15 -0.04 0.88 0.61 2cmlB1 GLU 1283 H -0.01 0.37 0.19 -0.55 8.60 8.61 2cmlB1 GLU 1283 HA -0.02 0.08 0.44 -0.75 4.29 4.03 2cmlB1 GLU 1283 HB2 0.07 0.06 -0.02 -0.04 2.09 2.15 2cmlB1 GLU 1283 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 2cmlB1 GLU 1283 HG2 -0.03 0.12 0.02 -0.04 2.34 2.41 2cmlB1 GLU 1283 HG3 -0.04 -0.14 -0.49 -0.04 2.34 1.62 2cmlB1 GLU 1284 H 0.01 0.20 -0.01 -0.55 8.60 8.25 2cmlB1 GLU 1284 HA -0.01 0.19 0.39 -0.75 4.29 4.11 2cmlB1 GLU 1284 HB2 -0.07 -0.05 -0.28 -0.04 2.09 1.64 2cmlB1 GLU 1284 HB3 -0.13 0.07 0.19 -0.04 1.99 2.08 2cmlB1 GLU 1284 HG2 0.05 0.11 0.04 -0.04 2.34 2.50 2cmlB1 GLU 1284 HG3 0.04 -0.08 0.00 -0.04 2.34 2.25 2cmlB1 CYS 1285 H -0.02 -0.07 -0.07 -0.55 8.50 7.79 2cmlB1 CYS 1285 HA -0.02 0.16 0.27 -0.75 4.58 4.23 2cmlB1 CYS 1285 HB2 -0.03 -0.08 0.02 -0.04 2.97 2.84 2cmlB1 CYS 1285 HB3 -0.03 -0.02 -0.19 -0.04 2.97 2.68 2cmlB1 SER 1286 H 0.01 0.84 0.50 -0.55 8.46 9.27 2cmlB1 SER 1286 HA 0.02 0.12 1.06 -0.75 4.49 4.94 2cmlB1 SER 1286 HB2 0.09 -0.06 0.50 -0.04 3.95 4.43 2cmlB1 SER 1286 HB3 0.05 -0.50 0.33 -0.04 3.93 3.76 2cmlB1 CYS 1287 H 0.04 0.31 0.23 -0.55 8.50 8.53 2cmlB1 CYS 1287 HA 0.02 0.37 1.22 -0.75 4.58 5.44 2cmlB1 CYS 1287 HB2 0.01 0.05 0.00 -0.04 2.97 2.98 2cmlB1 CYS 1287 HB3 -0.05 -0.02 -0.09 -0.04 2.97 2.77 2cmlB1 TYR 1288 H -0.21 0.56 0.40 -0.55 8.29 8.49 2cmlB1 TYR 1288 HA 0.21 0.07 0.49 -0.75 4.56 4.57 2cmlB1 TYR 1288 HB2 0.30 -0.03 0.10 -0.04 3.06 3.39 2cmlB1 TYR 1288 HB3 0.17 0.05 -0.12 -0.04 2.98 3.04 2cmlB1 TYR 1288 HD2 0.05 0.08 -0.15 -0.04 7.15 7.09 2cmlB1 TYR 1288 HE2 0.07 0.09 0.03 -0.04 6.85 7.01 2cmlB1 GLY 1289 H 0.36 0.14 0.19 -0.55 8.43 8.57 2cmlB1 GLY 1289 HA2 -0.06 0.41 1.20 -0.51 4.01 5.05 2cmlB1 GLY 1289 HA3 -0.01 -0.06 0.30 -0.51 4.01 3.73 2cmlB1 ALA 1290 H 0.11 0.62 0.30 -0.55 8.40 8.88 2cmlB1 ALA 1290 HA 0.51 0.18 0.49 -0.75 4.34 4.77 2cmlB1 ALA 1290 HB3 0.33 -0.00 -0.01 -0.04 1.41 1.68 2cmlB1 GLY 1291 H 0.12 0.59 -0.01 -0.55 8.43 8.59 2cmlB1 GLY 1291 HA2 0.04 0.19 0.32 -0.51 4.01 4.05 2cmlB1 GLY 1291 HA3 0.05 -0.04 0.38 -0.51 4.01 3.88 2cmlB1 GLY 1292 H 0.04 0.41 -0.26 -0.55 8.43 8.08 2cmlB1 GLY 1292 HA2 -0.29 -0.12 0.20 -0.51 4.01 3.29 2cmlB1 GLY 1292 HA3 -0.12 0.02 0.16 -0.51 4.01 3.57 2cmlB1 VAL 1293 H -0.01 0.48 -0.33 -0.55 8.24 7.82 2cmlB1 VAL 1293 HA -0.06 0.20 1.00 -0.75 4.13 4.52 2cmlB1 VAL 1293 HB -0.00 0.09 0.09 -0.04 2.12 2.25 2cmlB1 VAL 1293 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 2cmlB1 VAL 1293 HG23 -0.01 0.02 -0.09 -0.04 0.95 0.83 2cmlB1 ILE 1294 H -0.06 0.64 0.32 -0.55 8.25 8.59 2cmlB1 ILE 1294 HA -0.16 0.27 1.00 -0.75 4.18 4.53 2cmlB1 ILE 1294 HB -0.05 0.00 0.13 -0.04 1.89 1.93 2cmlB1 ILE 1294 HG12 -0.08 -0.03 -0.20 -0.04 1.49 1.14 2cmlB1 ILE 1294 HG13 -0.08 -0.07 -0.24 -0.04 1.21 0.78 2cmlB1 ILE 1294 HG23 -0.09 -0.00 -0.24 -0.04 0.93 0.56 2cmlB1 ILE 1294 HD13 -0.03 0.00 -0.16 -0.04 0.88 0.65 2cmlB1 LYS 1295 H -0.45 0.59 0.35 -0.55 8.42 8.35 2cmlB1 LYS 1295 HA -0.12 0.26 1.19 -0.75 4.32 4.90 2cmlB1 LYS 1295 HB2 -0.52 -0.01 0.19 -0.04 1.87 1.49 2cmlB1 LYS 1295 HB3 -0.09 0.02 -0.00 -0.04 1.79 1.67 2cmlB1 LYS 1295 HG2 -0.07 0.01 -0.08 -0.04 1.46 1.28 2cmlB1 LYS 1295 HG3 -0.15 0.00 -0.14 -0.04 1.46 1.12 2cmlB1 LYS 1295 HD2 0.09 -0.01 0.02 -0.04 1.69 1.74 2cmlB1 LYS 1295 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.59 2cmlB1 LYS 1295 HE2 0.03 -0.04 -0.06 -0.04 2.99 2.88 2cmlB1 LYS 1295 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 2cmlB1 CYS 1296 H -0.07 0.85 0.35 -0.55 8.50 9.09 2cmlB1 CYS 1296 HA -0.04 0.27 0.90 -0.75 4.58 4.96 2cmlB1 CYS 1296 HB2 -0.06 -0.04 0.12 -0.04 2.97 2.94 2cmlB1 CYS 1296 HB3 -0.05 -0.02 -0.14 -0.04 2.97 2.73 2cmlB1 ILE 1297 H 0.01 0.66 0.36 -0.55 8.25 8.73 2cmlB1 ILE 1297 HA -0.01 0.25 1.01 -0.75 4.18 4.68 2cmlB1 ILE 1297 HB 0.03 -0.01 0.36 -0.04 1.89 2.22 2cmlB1 ILE 1297 HG12 0.03 -0.05 0.04 -0.04 1.49 1.48 2cmlB1 ILE 1297 HG13 0.02 0.01 -0.05 -0.04 1.21 1.14 2cmlB1 ILE 1297 HG23 -0.01 0.03 -0.16 -0.04 0.93 0.74 2cmlB1 ILE 1297 HD13 0.06 -0.00 -0.34 -0.04 0.88 0.55 2cmlB1 CYS 1298 H -0.02 0.57 0.23 -0.55 8.50 8.73 2cmlB1 CYS 1298 HA -0.02 0.25 0.63 -0.75 4.58 4.69 2cmlB1 CYS 1298 HB2 -0.04 -0.01 -0.07 -0.04 2.97 2.81 2cmlB1 CYS 1298 HB3 -0.03 0.08 0.01 -0.04 2.97 3.00 2cmlB1 ARG 1299 H 0.00 0.51 0.22 -0.55 8.46 8.64 2cmlB1 ARG 1299 HA 0.05 0.19 0.86 -0.75 4.34 4.69 2cmlB1 ARG 1299 HB2 -0.01 0.15 -0.15 -0.04 1.90 1.85 2cmlB1 ARG 1299 HB3 0.00 0.03 -0.07 -0.04 1.80 1.72 2cmlB1 ARG 1299 HG2 0.11 -0.12 -0.50 -0.04 1.67 1.12 2cmlB1 ARG 1299 HG3 0.07 0.12 -0.28 -0.04 1.67 1.54 2cmlB1 ARG 1299 HD2 -0.02 -0.09 -0.56 -0.04 3.22 2.51 2cmlB1 ARG 1299 HD3 0.01 -0.04 -0.25 -0.04 3.22 2.90 2cmlB1 ASP 1300 H 0.12 0.36 0.10 -0.55 8.40 8.44 2cmlB1 ASP 1300 HA 0.32 0.02 0.54 -0.75 4.63 4.76 2cmlB1 ASP 1300 HB2 0.25 0.03 0.15 -0.04 2.71 3.10 2cmlB1 ASP 1300 HB3 0.22 0.32 0.30 -0.04 2.70 3.50 2cmlB1 ASN 1301 H 0.66 0.13 -0.07 -0.55 8.53 8.70 2cmlB1 ASN 1301 HA 0.12 0.33 0.37 -0.75 4.76 4.83 2cmlB1 ASN 1301 HB2 0.22 -0.09 -0.10 -0.04 2.88 2.87 2cmlB1 ASN 1301 HB3 0.10 0.17 -0.01 -0.04 2.79 3.01 2cmlB1 ASN 1301 HD21 0.06 -0.10 -0.03 -0.04 7.03 6.92 2cmlB1 ASN 1301 HD22 0.04 0.30 -0.03 -0.04 7.74 8.01 2cmlB1 TRP 1302 H 0.13 -0.18 -0.35 -0.55 7.97 7.02 2cmlB1 TRP 1302 HA -0.20 0.17 0.47 -0.75 4.62 4.32 2cmlB1 TRP 1302 HB2 -0.66 0.06 -0.21 -0.04 3.23 2.37 2cmlB1 TRP 1302 HB3 -0.07 -0.15 -0.08 -0.04 3.23 2.88 2cmlB1 TRP 1302 HD1 -0.08 0.09 -0.17 -0.04 7.22 7.03 2cmlB1 TRP 1302 HE1 -0.02 0.03 -0.08 -0.04 10.20 10.09 2cmlB1 TRP 1302 HE3 0.12 0.05 -0.31 -0.04 7.59 7.40 2cmlB1 TRP 1302 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.42 2cmlB1 TRP 1302 HZ3 0.08 0.10 0.02 -0.04 7.13 7.28 2cmlB1 TRP 1302 HH2 0.04 0.01 0.01 -0.04 7.19 7.21 2cmlB1 LYS 1303 H 0.07 -0.15 -0.10 -0.55 8.42 7.69 2cmlB1 LYS 1303 HA -0.18 0.26 0.85 -0.75 4.32 4.50 2cmlB1 LYS 1303 HB2 -0.26 -0.11 0.05 -0.04 1.87 1.51 2cmlB1 LYS 1303 HB3 -0.32 0.00 -0.08 -0.04 1.79 1.35 2cmlB1 LYS 1303 HG2 -0.98 0.15 -0.32 -0.04 1.46 0.27 2cmlB1 LYS 1303 HG3 -1.40 -0.09 -0.26 -0.04 1.46 -0.34 2cmlB1 LYS 1303 HD2 -0.72 -0.02 -0.05 -0.04 1.69 0.85 2cmlB1 LYS 1303 HD3 -0.52 0.02 -0.06 -0.04 1.68 1.07 2cmlB1 LYS 1303 HE2 -0.65 0.01 -0.06 -0.04 2.99 2.25 2cmlB1 LYS 1303 HE3 -2.37 -0.01 -0.10 -0.04 2.99 0.47 2cmlB1 GLY 1304 H 0.06 -0.13 0.09 -0.55 8.43 7.90 2cmlB1 GLY 1304 HA2 -0.09 -0.05 0.06 -0.51 4.01 3.42 2cmlB1 GLY 1304 HA3 0.05 -0.01 0.37 -0.51 4.01 3.92 2cmlB1 ALA 1305 H -0.03 0.78 0.41 -0.55 8.40 9.01 2cmlB1 ALA 1305 HA 0.02 0.20 0.73 -0.75 4.34 4.54 2cmlB1 ALA 1305 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 2cmlB1 ASN 1306 H -0.01 -0.05 0.19 -0.55 8.53 8.12 2cmlB1 ASN 1306 HA 0.04 0.10 0.92 -0.75 4.76 5.06 2cmlB1 ASN 1306 HB2 0.10 0.10 0.10 -0.04 2.88 3.14 2cmlB1 ASN 1306 HB3 0.01 0.09 0.12 -0.04 2.79 2.97 2cmlB1 ASN 1306 HD21 -0.33 0.21 0.13 -0.04 7.03 7.00 2cmlB1 ASN 1306 HD22 0.02 0.30 0.05 -0.04 7.74 8.07 2cmlB1 ARG 1307 H 0.08 0.14 0.14 -0.55 8.46 8.26 2cmlB1 ARG 1307 HA 0.09 0.20 0.64 -0.75 4.34 4.52 2cmlB1 ARG 1307 HB2 0.01 -0.14 0.07 -0.04 1.90 1.81 2cmlB1 ARG 1307 HB3 0.01 0.25 0.09 -0.04 1.80 2.10 2cmlB1 ARG 1307 HG2 0.02 0.04 -0.14 -0.04 1.67 1.56 2cmlB1 ARG 1307 HG3 -0.00 -0.12 -0.06 -0.04 1.67 1.45 2cmlB1 ARG 1307 HD2 -0.04 -0.07 -0.14 -0.04 3.22 2.92 2cmlB1 ARG 1307 HD3 -0.01 0.15 -0.17 -0.04 3.22 3.15 2cmlB1 PRO 1308 HA -0.45 0.14 0.75 -0.51 4.44 4.37 2cmlB1 PRO 1308 HB2 -0.18 -0.04 -0.08 -0.04 2.28 1.94 2cmlB1 PRO 1308 HB3 -0.55 -0.02 0.07 -0.04 2.02 1.48 2cmlB1 PRO 1308 HG2 -0.05 0.11 -0.09 -0.04 2.03 1.96 2cmlB1 PRO 1308 HG3 -0.16 -0.04 0.05 -0.04 2.03 1.83 2cmlB1 PRO 1308 HD2 0.01 0.14 -0.24 -0.04 3.68 3.55 2cmlB1 PRO 1308 HD3 0.11 0.25 0.22 -0.04 3.65 4.19 2cmlB1 VAL 1309 H -0.16 0.75 0.27 -0.55 8.24 8.55 2cmlB1 VAL 1309 HA -0.04 0.37 1.04 -0.75 4.13 4.73 2cmlB1 VAL 1309 HB -0.02 -0.06 -0.09 -0.04 2.12 1.91 2cmlB1 VAL 1309 HG13 -0.00 -0.01 -0.23 -0.04 0.97 0.69 2cmlB1 VAL 1309 HG23 0.00 -0.01 -0.23 -0.04 0.95 0.67 2cmlB1 ILE 1310 H -0.04 0.71 0.30 -0.55 8.25 8.66 2cmlB1 ILE 1310 HA 0.01 0.24 1.06 -0.75 4.18 4.74 2cmlB1 ILE 1310 HB -0.06 -0.06 0.08 -0.04 1.89 1.81 2cmlB1 ILE 1310 HG12 -0.03 0.03 -0.06 -0.04 1.49 1.38 2cmlB1 ILE 1310 HG13 -0.06 -0.04 -0.19 -0.04 1.21 0.87 2cmlB1 ILE 1310 HG23 -0.04 0.02 -0.14 -0.04 0.93 0.74 2cmlB1 ILE 1310 HD13 -0.09 -0.01 -0.16 -0.04 0.88 0.57 2cmlB1 THR 1311 H 0.04 0.46 0.27 -0.55 8.28 8.50 2cmlB1 THR 1311 HA -0.03 0.28 1.08 -0.75 4.39 4.97 2cmlB1 THR 1311 HB 0.01 -0.09 0.10 -0.04 4.32 4.30 2cmlB1 THR 1311 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 2cmlB1 ILE 1312 H -0.02 0.87 0.38 -0.55 8.25 8.93 2cmlB1 ILE 1312 HA 0.10 0.25 1.00 -0.75 4.18 4.78 2cmlB1 ILE 1312 HB -0.01 -0.02 0.06 -0.04 1.89 1.87 2cmlB1 ILE 1312 HG12 0.03 0.03 -0.26 -0.04 1.49 1.25 2cmlB1 ILE 1312 HG13 -0.01 -0.07 -0.46 -0.04 1.21 0.63 2cmlB1 ILE 1312 HG23 0.14 -0.01 -0.33 -0.04 0.93 0.69 2cmlB1 ILE 1312 HD13 -0.13 -0.01 -0.22 -0.04 0.88 0.47 2cmlB1 ASP 1313 H 0.06 0.70 0.31 -0.55 8.40 8.93 2cmlB1 ASP 1313 HA -0.02 0.28 0.98 -0.75 4.63 5.12 2cmlB1 ASP 1313 HB2 -0.01 0.07 0.09 -0.04 2.71 2.83 2cmlB1 ASP 1313 HB3 -0.00 -0.04 0.24 -0.04 2.70 2.85 2cmlB1 PRO 1314 HA 0.15 0.09 0.34 -0.51 4.44 4.52 2cmlB1 PRO 1314 HB2 0.13 0.10 0.01 -0.04 2.28 2.48 2cmlB1 PRO 1314 HB3 0.09 0.05 -0.01 -0.04 2.02 2.11 2cmlB1 PRO 1314 HG2 -0.16 -0.01 -0.01 -0.04 2.03 1.81 2cmlB1 PRO 1314 HG3 -0.11 0.01 -0.08 -0.04 2.03 1.81 2cmlB1 PRO 1314 HD2 -0.09 0.29 0.32 -0.04 3.68 4.16 2cmlB1 PRO 1314 HD3 -0.03 0.29 0.08 -0.04 3.65 3.94 2cmlB1 GLU 1315 H 0.01 0.08 -0.16 -0.55 8.60 7.99 2cmlB1 GLU 1315 HA 0.04 0.21 0.74 -0.75 4.29 4.52 2cmlB1 GLU 1315 HB2 0.01 -0.08 0.10 -0.04 2.09 2.08 2cmlB1 GLU 1315 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 2cmlB1 GLU 1315 HG2 0.26 0.01 -0.06 -0.04 2.34 2.51 2cmlB1 GLU 1315 HG3 0.05 0.03 0.04 -0.04 2.34 2.42 2cmlB1 MET 1316 H -0.03 0.02 -0.04 -0.55 8.47 7.87 2cmlB1 MET 1316 HA -0.06 0.09 0.36 -0.75 4.52 4.16 2cmlB1 MET 1316 HB2 -0.04 -0.03 0.09 -0.04 2.15 2.13 2cmlB1 MET 1316 HB3 -0.06 0.04 -0.01 -0.04 2.03 1.97 2cmlB1 MET 1316 HG2 -0.02 -0.08 0.05 -0.04 2.63 2.54 2cmlB1 MET 1316 HG3 -0.03 0.01 0.02 -0.04 2.56 2.52 2cmlB1 MET 1316 HE3 -0.02 -0.02 -0.18 -0.04 2.10 1.85 2cmlB1 MET 1317 H -0.10 0.09 -0.44 -0.55 8.47 7.47 2cmlB1 MET 1317 HA -0.44 -0.02 0.20 -0.75 4.52 3.51 2cmlB1 MET 1317 HB2 -0.43 0.18 0.16 -0.04 2.15 2.01 2cmlB1 MET 1317 HB3 -1.39 -0.10 0.07 -0.04 2.03 0.56 2cmlB1 MET 1317 HG2 -0.33 -0.04 -0.09 -0.04 2.63 2.13 2cmlB1 MET 1317 HG3 -0.21 0.21 -0.34 -0.04 2.56 2.17 2cmlB1 MET 1317 HE3 -0.18 0.03 -0.08 -0.04 2.10 1.82 2cmlB1 THR 1318 H -0.04 0.30 0.10 -0.55 8.28 8.10 2cmlB1 THR 1318 HA 0.04 0.20 0.64 -0.75 4.39 4.52 2cmlB1 THR 1318 HB -0.05 0.03 0.10 -0.04 4.32 4.35 2cmlB1 THR 1318 HG23 -0.07 0.03 -0.23 -0.04 1.22 0.91 2cmlB1 HIS 1319 H -0.05 0.25 0.18 -0.55 8.41 8.24 2cmlB1 HIS 1319 HA 0.02 0.28 0.96 -0.75 4.63 5.14 2cmlB1 HIS 1319 HB2 0.01 0.08 0.03 -0.04 3.26 3.33 2cmlB1 HIS 1319 HB3 0.07 -0.07 -0.31 -0.04 3.20 2.85 2cmlB1 HIS 1319 HD2 -0.01 0.11 -0.32 -0.04 6.97 6.69 2cmlB1 HIS 1319 HE1 -0.00 0.32 -0.13 -0.04 7.75 7.90 2cmlB1 THR 1320 H 0.08 0.47 0.40 -0.55 8.28 8.67 2cmlB1 THR 1320 HA -0.13 0.15 0.38 -0.75 4.39 4.04 2cmlB1 THR 1320 HB -0.02 -0.02 0.20 -0.04 4.32 4.44 2cmlB1 THR 1320 HG23 -0.05 0.00 -0.06 -0.04 1.22 1.07 2cmlB1 SER 1321 H 0.02 0.21 0.31 -0.55 8.46 8.45 2cmlB1 SER 1321 HA 0.01 0.29 0.79 -0.75 4.49 4.83 2cmlB1 SER 1321 HB2 -0.02 0.03 0.07 -0.04 3.95 3.99 2cmlB1 SER 1321 HB3 0.11 0.06 -0.06 -0.04 3.93 3.99 2cmlB1 LYS 1322 H -0.06 0.69 0.31 -0.55 8.42 8.81 2cmlB1 LYS 1322 HA 0.03 -0.05 0.30 -0.75 4.32 3.84 2cmlB1 LYS 1322 HB2 0.08 0.21 0.33 -0.04 1.87 2.45 2cmlB1 LYS 1322 HB3 0.03 -0.00 0.10 -0.04 1.79 1.88 2cmlB1 LYS 1322 HG2 0.01 -0.06 -0.08 -0.04 1.46 1.28 2cmlB1 LYS 1322 HG3 0.04 0.33 0.03 -0.04 1.46 1.82 2cmlB1 LYS 1322 HD2 0.02 -0.09 -0.06 -0.04 1.69 1.51 2cmlB1 LYS 1322 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.63 2cmlB1 LYS 1322 HE2 0.05 0.15 0.05 -0.04 2.99 3.20 2cmlB1 LYS 1322 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.91 2cmlB1 TYR 1323 H 0.18 0.91 0.31 -0.55 8.29 9.14 2cmlB1 TYR 1323 HA 0.01 0.03 0.90 -0.75 4.56 4.75 2cmlB1 TYR 1323 HB2 0.00 0.05 -0.24 -0.04 3.06 2.83 2cmlB1 TYR 1323 HB3 0.00 0.13 -0.10 -0.04 2.98 2.97 2cmlB1 TYR 1323 HD2 0.01 0.01 -0.56 -0.04 7.15 6.57 2cmlB1 TYR 1323 HE2 0.02 0.24 -0.09 -0.04 6.85 6.98 2cmlB1 LEU 1324 H 0.10 0.59 0.18 -0.55 8.37 8.69 2cmlB1 LEU 1324 HA 0.05 -0.04 0.53 -0.75 4.35 4.13 2cmlB1 LEU 1324 HB2 0.05 0.08 0.20 -0.04 1.64 1.93 2cmlB1 LEU 1324 HB3 0.03 0.03 -0.07 -0.04 1.64 1.60 2cmlB1 LEU 1324 HG 0.03 -0.01 -0.05 -0.04 1.64 1.57 2cmlB1 LEU 1324 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.86 2cmlB1 LEU 1324 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.68 2cmlB1 CYS 1325 H 0.04 0.12 0.12 -0.55 8.50 8.23 2cmlB1 CYS 1325 HA 0.03 0.02 -0.04 -0.75 4.58 3.84 2cmlB1 CYS 1325 HB2 0.02 0.03 -0.43 -0.04 2.97 2.55 2cmlB1 CYS 1325 HB3 0.01 -0.15 -0.58 -0.04 2.97 2.21 2cmlB1 SER 1326 H 0.01 0.11 -0.18 -0.55 8.46 7.85 2cmlB1 SER 1326 HA -0.01 0.08 0.19 -0.75 4.49 3.99 2cmlB1 SER 1326 HB2 -0.01 -0.10 0.10 -0.04 3.95 3.91 2cmlB1 SER 1326 HB3 -0.01 0.05 0.01 -0.04 3.93 3.94 2cmlB1 LYS 1327 H -0.02 0.22 0.01 -0.55 8.42 8.08 2cmlB1 LYS 1327 HA -0.02 0.04 0.40 -0.75 4.32 3.98 2cmlB1 LYS 1327 HB2 -0.02 0.22 -0.29 -0.04 1.87 1.74 2cmlB1 LYS 1327 HB3 -0.02 0.02 -0.14 -0.04 1.79 1.61 2cmlB1 LYS 1327 HG2 -0.02 0.03 -0.17 -0.04 1.46 1.26 2cmlB1 LYS 1327 HG3 -0.02 -0.05 -0.35 -0.04 1.46 1.00 2cmlB1 LYS 1327 HD2 -0.02 0.08 -0.10 -0.04 1.69 1.62 2cmlB1 LYS 1327 HD3 -0.02 -0.04 -0.16 -0.04 1.68 1.42 2cmlB1 LYS 1327 HE2 -0.02 -0.03 -0.32 -0.04 2.99 2.57 2cmlB1 LYS 1327 HE3 -0.02 -0.08 -0.11 -0.04 2.99 2.73 2cmlB1 VAL 1328 H -0.02 0.10 -0.26 -0.55 8.24 7.50 2cmlB1 VAL 1328 HA -0.03 0.06 0.65 -0.75 4.13 4.06 2cmlB1 VAL 1328 HB -0.04 -0.07 0.03 -0.04 2.12 2.01 2cmlB1 VAL 1328 HG13 -0.05 0.01 -0.18 -0.04 0.97 0.70 2cmlB1 VAL 1328 HG23 -0.04 0.03 0.03 -0.04 0.95 0.94 2cmlB1 LEU 1329 H -0.03 0.22 0.09 -0.55 8.37 8.11 2cmlB1 LEU 1329 HA -0.01 -0.01 0.50 -0.75 4.35 4.07 2cmlB1 LEU 1329 HB2 -0.02 0.02 0.02 -0.04 1.64 1.62 2cmlB1 LEU 1329 HB3 -0.01 0.16 -0.10 -0.04 1.64 1.64 2cmlB1 LEU 1329 HG -0.02 0.14 0.04 -0.04 1.64 1.76 2cmlB1 LEU 1329 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.73 2cmlB1 LEU 1329 HD23 -0.02 -0.04 -0.15 -0.04 0.89 0.64 2cmlB1 THR 1330 H -0.01 0.07 0.28 -0.55 8.28 8.07 2cmlB1 THR 1330 HA -0.06 0.21 0.92 -0.75 4.39 4.70 2cmlB1 THR 1330 HB -0.11 0.22 0.30 -0.04 4.32 4.69 2cmlB1 THR 1330 HG23 -0.09 -0.01 -0.30 -0.04 1.22 0.78 2cmlB1 ASP 1331 H 0.00 0.36 0.13 -0.55 8.40 8.35 2cmlB1 ASP 1331 HA 0.02 0.09 0.70 -0.75 4.63 4.69 2cmlB1 ASP 1331 HB2 0.04 -0.07 -0.09 -0.04 2.71 2.55 2cmlB1 ASP 1331 HB3 0.03 0.12 0.02 -0.04 2.70 2.83 2cmlB1 THR 1332 H 0.05 0.04 0.04 -0.55 8.28 7.87 2cmlB1 THR 1332 HA 0.04 0.33 0.95 -0.75 4.39 4.94 2cmlB1 THR 1332 HB 0.10 -0.08 -0.23 -0.04 4.32 4.06 2cmlB1 THR 1332 HG23 0.08 0.02 -0.62 -0.04 1.22 0.66 2cmlB1 SER 1333 H 0.05 0.15 -0.10 -0.55 8.46 8.01 2cmlB1 SER 1333 HA 0.03 0.04 0.47 -0.75 4.49 4.28 2cmlB1 SER 1333 HB2 0.04 0.26 0.45 -0.04 3.95 4.67 2cmlB1 SER 1333 HB3 0.03 0.02 -0.12 -0.04 3.93 3.82 2cmlB1 ARG 1334 H 0.02 0.54 0.27 -0.55 8.46 8.73 2cmlB1 ARG 1334 HA 0.00 0.23 0.37 -0.75 4.34 4.19 2cmlB1 ARG 1334 HB2 -0.01 0.00 0.02 -0.04 1.90 1.88 2cmlB1 ARG 1334 HB3 0.00 0.06 -0.12 -0.04 1.80 1.71 2cmlB1 ARG 1334 HG2 0.00 0.02 0.08 -0.04 1.67 1.73 2cmlB1 ARG 1334 HG3 -0.00 -0.15 -0.04 -0.04 1.67 1.44 2cmlB1 ARG 1334 HD2 -0.02 -0.06 -0.08 -0.04 3.22 3.02 2cmlB1 ARG 1334 HD3 -0.02 0.13 -0.19 -0.04 3.22 3.10 2cmlB1 PRO 1335 HA -0.01 0.01 0.63 -0.51 4.44 4.56 2cmlB1 PRO 1335 HB2 -0.02 0.05 0.08 -0.04 2.28 2.35 2cmlB1 PRO 1335 HB3 -0.02 -0.12 0.07 -0.04 2.02 1.91 2cmlB1 PRO 1335 HG2 -0.02 0.14 -0.16 -0.04 2.03 1.95 2cmlB1 PRO 1335 HG3 -0.03 0.25 -0.12 -0.04 2.03 2.09 2cmlB1 PRO 1335 HD2 -0.02 0.10 -0.00 -0.04 3.68 3.72 2cmlB1 PRO 1335 HD3 -0.01 0.27 -0.28 -0.04 3.65 3.59 2cmlB1 ASN 1336 H -0.01 0.01 0.09 -0.55 8.53 8.07 2cmlB1 ASN 1336 HA -0.01 0.05 0.54 -0.75 4.76 4.58 2cmlB1 ASN 1336 HB2 -0.01 -0.03 0.01 -0.04 2.88 2.81 2cmlB1 ASN 1336 HB3 -0.01 0.08 0.04 -0.04 2.79 2.85 2cmlB1 ASN 1336 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 2cmlB1 ASN 1336 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 2cmlB1 ASP 1337 H -0.02 0.03 0.15 -0.55 8.40 8.01 2cmlB1 ASP 1337 HA -0.02 0.17 0.57 -0.75 4.63 4.60 2cmlB1 ASP 1337 HB2 -0.02 -0.15 0.13 -0.04 2.71 2.63 2cmlB1 ASP 1337 HB3 -0.02 0.21 -0.01 -0.04 2.70 2.84 2cmlB1 PRO 1338 HA -0.02 0.03 0.59 -0.51 4.44 4.53 2cmlB1 PRO 1338 HB2 -0.03 -0.12 0.17 -0.04 2.28 2.26 2cmlB1 PRO 1338 HB3 -0.03 -0.00 0.15 -0.04 2.02 2.10 2cmlB1 PRO 1338 HG2 -0.03 0.01 -0.18 -0.04 2.03 1.79 2cmlB1 PRO 1338 HG3 -0.03 -0.02 0.11 -0.04 2.03 2.04 2cmlB1 PRO 1338 HD2 -0.03 0.29 0.29 -0.04 3.68 4.19 2cmlB1 PRO 1338 HD3 -0.03 0.18 0.20 -0.04 3.65 3.96 2cmlB1 THR 1339 H -0.02 0.06 0.14 -0.55 8.28 7.92 2cmlB1 THR 1339 HA -0.02 0.10 0.49 -0.75 4.39 4.22 2cmlB1 THR 1339 HB -0.02 -0.02 0.09 -0.04 4.32 4.33 2cmlB1 THR 1339 HG23 -0.01 -0.01 -0.00 -0.04 1.22 1.16 2cmlB1 ASN 1340 H -0.02 0.15 -0.01 -0.55 8.53 8.10 2cmlB1 ASN 1340 HA -0.02 0.31 0.82 -0.75 4.76 5.12 2cmlB1 ASN 1340 HB2 -0.02 -0.06 0.01 -0.04 2.88 2.77 2cmlB1 ASN 1340 HB3 -0.02 0.06 0.05 -0.04 2.79 2.84 2cmlB1 ASN 1340 HD21 -0.01 -0.04 -0.07 -0.04 7.03 6.86 2cmlB1 ASN 1340 HD22 -0.02 0.01 -0.04 -0.04 7.74 7.64 2cmlB1 GLY 1341 H -0.02 0.36 0.19 -0.55 8.43 8.41 2cmlB1 GLY 1341 HA2 -0.03 0.10 0.71 -0.51 4.01 4.28 2cmlB1 GLY 1341 HA3 -0.02 0.36 0.04 -0.51 4.01 3.88 2cmlB1 ASN 1342 H -0.04 0.27 0.05 -0.55 8.53 8.27 2cmlB1 ASN 1342 HA -0.02 0.05 0.63 -0.75 4.76 4.66 2cmlB1 ASN 1342 HB2 -0.07 0.04 -0.18 -0.04 2.88 2.63 2cmlB1 ASN 1342 HB3 -0.12 0.29 0.05 -0.04 2.79 2.96 2cmlB1 ASN 1342 HD21 -0.05 -0.03 -0.08 -0.04 7.03 6.83 2cmlB1 ASN 1342 HD22 -0.07 0.07 -0.11 -0.04 7.74 7.58 2cmlB1 CYS 1343 H 0.01 0.13 0.03 -0.55 8.50 8.11 2cmlB1 CYS 1343 HA 0.07 0.24 0.22 -0.75 4.58 4.36 2cmlB1 CYS 1343 HB2 0.03 -0.05 0.03 -0.04 2.97 2.94 2cmlB1 CYS 1343 HB3 0.04 0.03 0.02 -0.04 2.97 3.02 2cmlB1 ASP 1344 H 0.02 0.06 -0.25 -0.55 8.40 7.68 2cmlB1 ASP 1344 HA 0.15 0.13 0.82 -0.75 4.63 4.98 2cmlB1 ASP 1344 HB2 0.02 -0.00 0.01 -0.04 2.71 2.70 2cmlB1 ASP 1344 HB3 0.05 0.03 0.15 -0.04 2.70 2.88 2cmlB1 ALA 1345 H -0.09 0.39 -0.20 -0.55 8.40 7.95 2cmlB1 ALA 1345 HA -0.15 0.19 0.61 -0.75 4.34 4.24 2cmlB1 ALA 1345 HB3 -0.10 0.02 -0.14 -0.04 1.41 1.15 2cmlB1 PRO 1346 HA -0.80 0.07 0.54 -0.51 4.44 3.73 2cmlB1 PRO 1346 HB2 -0.25 0.07 -0.31 -0.04 2.28 1.76 2cmlB1 PRO 1346 HB3 -0.30 -0.05 0.07 -0.04 2.02 1.70 2cmlB1 PRO 1346 HG2 -0.27 0.05 0.04 -0.04 2.03 1.82 2cmlB1 PRO 1346 HG3 -0.25 0.00 0.04 -0.04 2.03 1.78 2cmlB1 PRO 1346 HD2 -0.23 0.11 0.20 -0.04 3.68 3.73 2cmlB1 PRO 1346 HD3 -0.28 0.14 0.12 -0.04 3.65 3.59 2cmlB1 ILE 1347 H -0.22 0.12 0.21 -0.55 8.25 7.81 2cmlB1 ILE 1347 HA -0.12 0.13 0.77 -0.75 4.18 4.21 2cmlB1 ILE 1347 HB -0.07 -0.11 0.22 -0.04 1.89 1.89 2cmlB1 ILE 1347 HG12 -0.11 -0.02 0.07 -0.04 1.49 1.38 2cmlB1 ILE 1347 HG13 -0.06 0.07 0.09 -0.04 1.21 1.27 2cmlB1 ILE 1347 HG23 -0.05 0.04 -0.07 -0.04 0.93 0.81 2cmlB1 ILE 1347 HD13 -0.07 0.02 -0.11 -0.04 0.88 0.68 2cmlB1 THR 1348 H -0.10 0.11 0.03 -0.55 8.28 7.77 2cmlB1 THR 1348 HA -0.08 0.33 0.51 -0.75 4.39 4.40 2cmlB1 THR 1348 HB -0.09 0.05 0.10 -0.04 4.32 4.35 2cmlB1 THR 1348 HG23 -0.17 -0.00 -0.18 -0.04 1.22 0.82 2cmlB1 GLY 1349 H -0.04 0.30 0.14 -0.55 8.43 8.28 2cmlB1 GLY 1349 HA2 -0.02 -0.06 0.27 -0.51 4.01 3.69 2cmlB1 GLY 1349 HA3 -0.03 0.15 0.91 -0.51 4.01 4.54 2cmlB1 GLY 1350 H -0.01 -0.02 -0.00 -0.55 8.43 7.85 2cmlB1 GLY 1350 HA2 0.00 -0.02 0.03 -0.51 4.01 3.51 2cmlB1 GLY 1350 HA3 0.00 0.19 -0.11 -0.51 4.01 3.58 2cmlB1 SER 1351 H 0.02 0.28 0.10 -0.55 8.46 8.32 2cmlB1 SER 1351 HA 0.02 0.18 0.64 -0.75 4.49 4.57 2cmlB1 SER 1351 HB2 0.01 0.09 -0.39 -0.04 3.95 3.62 2cmlB1 SER 1351 HB3 0.01 -0.08 -0.10 -0.04 3.93 3.72 2cmlB1 PRO 1352 HA 0.02 0.06 0.35 -0.51 4.44 4.35 2cmlB1 PRO 1352 HB2 0.02 0.03 0.06 -0.04 2.28 2.35 2cmlB1 PRO 1352 HB3 0.02 -0.03 0.09 -0.04 2.02 2.05 2cmlB1 PRO 1352 HG2 0.03 0.05 0.04 -0.04 2.03 2.10 2cmlB1 PRO 1352 HG3 0.02 -0.03 0.06 -0.04 2.03 2.04 2cmlB1 PRO 1352 HD2 0.04 0.23 0.39 -0.04 3.68 4.30 2cmlB1 PRO 1352 HD3 0.03 0.05 0.23 -0.04 3.65 3.92 2cmlB1 ASP 1353 H 0.04 0.18 -0.01 -0.55 8.40 8.06 2cmlB1 ASP 1353 HA 0.04 0.14 0.62 -0.75 4.63 4.68 2cmlB1 ASP 1353 HB2 0.06 0.09 0.12 -0.04 2.71 2.94 2cmlB1 ASP 1353 HB3 0.06 0.03 0.12 -0.04 2.70 2.87 2cmlB1 PRO 1354 HA 0.05 0.17 0.55 -0.51 4.44 4.70 2cmlB1 PRO 1354 HB2 0.06 0.12 0.08 -0.04 2.28 2.51 2cmlB1 PRO 1354 HB3 0.05 0.01 0.13 -0.04 2.02 2.17 2cmlB1 PRO 1354 HG2 0.06 -0.00 0.11 -0.04 2.03 2.16 2cmlB1 PRO 1354 HG3 0.04 -0.04 0.09 -0.04 2.03 2.08 2cmlB1 PRO 1354 HD2 0.05 0.01 0.29 -0.04 3.68 3.98 2cmlB1 PRO 1354 HD3 0.04 0.15 0.21 -0.04 3.65 4.01 2cmlB1 GLY 1355 H 0.07 0.08 -0.11 -0.55 8.43 7.93 2cmlB1 GLY 1355 HA2 0.07 0.10 0.57 -0.51 4.01 4.24 2cmlB1 GLY 1355 HA3 0.08 -0.04 0.06 -0.51 4.01 3.60 2cmlB1 VAL 1356 H 0.06 0.27 0.20 -0.55 8.24 8.22 2cmlB1 VAL 1356 HA 0.14 0.04 0.33 -0.75 4.13 3.88 2cmlB1 VAL 1356 HB 0.16 0.05 -0.01 -0.04 2.12 2.29 2cmlB1 VAL 1356 HG13 0.11 -0.02 -0.15 -0.04 0.97 0.88 2cmlB1 VAL 1356 HG23 0.34 0.04 -0.04 -0.04 0.95 1.25 2cmlB1 LYS 1357 H -0.66 0.05 0.14 -0.55 8.42 7.39 2cmlB1 LYS 1357 HA -0.19 0.10 0.53 -0.75 4.32 4.01 2cmlB1 LYS 1357 HB2 -0.83 -0.03 0.19 -0.04 1.87 1.15 2cmlB1 LYS 1357 HB3 -1.23 -0.20 0.25 -0.04 1.79 0.57 2cmlB1 LYS 1357 HG2 -0.08 0.25 -0.02 -0.04 1.46 1.57 2cmlB1 LYS 1357 HG3 -0.12 0.29 0.22 -0.04 1.46 1.81 2cmlB1 LYS 1357 HD2 -0.12 0.01 0.09 -0.04 1.69 1.63 2cmlB1 LYS 1357 HD3 0.01 -0.16 0.01 -0.04 1.68 1.50 2cmlB1 LYS 1357 HE2 0.14 0.09 -0.51 -0.04 2.99 2.66 2cmlB1 LYS 1357 HE3 0.13 -0.05 -0.11 -0.04 2.99 2.93 2cmlB1 GLY 1358 H -0.02 0.29 0.28 -0.55 8.43 8.44 2cmlB1 GLY 1358 HA2 0.14 0.00 0.65 -0.51 4.01 4.29 2cmlB1 GLY 1358 HA3 0.04 0.09 0.34 -0.51 4.01 3.97 2cmlB1 PHE 1359 H -0.13 0.37 0.24 -0.55 8.34 8.26 2cmlB1 PHE 1359 HA -0.07 0.18 0.82 -0.75 4.62 4.80 2cmlB1 PHE 1359 HB2 -0.18 0.00 0.05 -0.04 3.15 2.99 2cmlB1 PHE 1359 HB3 -0.10 0.04 -0.42 -0.04 3.06 2.54 2cmlB1 PHE 1359 HD2 -0.25 0.00 -0.32 -0.04 7.28 6.67 2cmlB1 PHE 1359 HE2 -0.17 -0.00 -0.17 -0.04 7.38 6.99 2cmlB1 PHE 1359 HZ -1.51 -0.03 -0.20 -0.04 7.32 5.55 2cmlB1 ALA 1360 H 0.00 0.37 0.28 -0.55 8.40 8.51 2cmlB1 ALA 1360 HA -0.28 0.11 0.63 -0.75 4.34 4.04 2cmlB1 ALA 1360 HB3 -0.04 0.04 0.02 -0.04 1.41 1.39 2cmlB1 PHE 1361 H 0.32 0.44 0.27 -0.55 8.34 8.81 2cmlB1 PHE 1361 HA 0.02 0.18 0.84 -0.75 4.62 4.91 2cmlB1 PHE 1361 HB2 0.27 -0.04 0.13 -0.04 3.15 3.46 2cmlB1 PHE 1361 HB3 0.01 0.05 -0.00 -0.04 3.06 3.08 2cmlB1 PHE 1361 HD2 -0.42 -0.00 -0.06 -0.04 7.28 6.76 2cmlB1 PHE 1361 HE2 -0.28 0.02 -0.10 -0.04 7.38 6.98 2cmlB1 PHE 1361 HZ -0.16 0.13 0.18 -0.04 7.32 7.43 2cmlB1 LEU 1362 H 0.45 0.26 0.03 -0.55 8.37 8.57 2cmlB1 LEU 1362 HA 0.18 0.05 0.80 -0.75 4.35 4.62 2cmlB1 LEU 1362 HB2 0.20 0.06 0.09 -0.04 1.64 1.95 2cmlB1 LEU 1362 HB3 0.12 -0.08 -0.05 -0.04 1.64 1.59 2cmlB1 LEU 1362 HG 0.16 0.03 -0.42 -0.04 1.64 1.36 2cmlB1 LEU 1362 HD13 0.07 0.01 -0.12 -0.04 0.93 0.86 2cmlB1 LEU 1362 HD23 0.08 0.02 -0.24 -0.04 0.89 0.71 2cmlB1 ASP 1363 H 0.15 0.20 -0.23 -0.55 8.40 7.98 2cmlB1 ASP 1363 HA 0.13 0.13 0.64 -0.75 4.63 4.79 2cmlB1 ASP 1363 HB2 0.21 0.07 -0.23 -0.04 2.71 2.72 2cmlB1 ASP 1363 HB3 0.16 0.28 -0.03 -0.04 2.70 3.07 2cmlB1 GLY 1364 H 0.07 0.16 -0.04 -0.55 8.43 8.08 2cmlB1 GLY 1364 HA2 0.04 0.03 0.32 -0.51 4.01 3.89 2cmlB1 GLY 1364 HA3 0.04 0.06 0.49 -0.51 4.01 4.08 2cmlB1 GLU 1365 H 0.02 0.18 0.23 -0.55 8.60 8.48 2cmlB1 GLU 1365 HA -0.01 -0.02 0.52 -0.75 4.29 4.02 2cmlB1 GLU 1365 HB2 0.02 0.02 0.17 -0.04 2.09 2.25 2cmlB1 GLU 1365 HB3 -0.00 0.07 0.04 -0.04 1.99 2.05 2cmlB1 GLU 1365 HG2 0.01 -0.07 0.13 -0.04 2.34 2.37 2cmlB1 GLU 1365 HG3 0.00 0.05 0.07 -0.04 2.34 2.42 2cmlB1 ASN 1366 H 0.05 0.28 -0.09 -0.55 8.53 8.22 2cmlB1 ASN 1366 HA 0.08 0.15 0.51 -0.75 4.76 4.75 2cmlB1 ASN 1366 HB2 0.06 -0.07 0.10 -0.04 2.88 2.94 2cmlB1 ASN 1366 HB3 0.09 0.14 0.16 -0.04 2.79 3.14 2cmlB1 ASN 1366 HD21 0.04 0.39 -0.08 -0.04 7.03 7.35 2cmlB1 ASN 1366 HD22 0.09 -0.03 -0.06 -0.04 7.74 7.70 2cmlB1 SER 1367 H -0.01 0.43 -0.31 -0.55 8.46 8.02 2cmlB1 SER 1367 HA 0.23 0.22 0.84 -0.75 4.49 5.02 2cmlB1 SER 1367 HB2 0.01 0.19 0.04 -0.04 3.95 4.16 2cmlB1 SER 1367 HB3 0.09 0.06 0.11 -0.04 3.93 4.15 2cmlB1 TRP 1368 H 0.42 0.61 0.33 -0.55 7.97 8.79 2cmlB1 TRP 1368 HA 0.11 0.27 1.04 -0.75 4.62 5.29 2cmlB1 TRP 1368 HB2 0.48 -0.07 -0.02 -0.04 3.23 3.58 2cmlB1 TRP 1368 HB3 0.28 -0.00 -0.20 -0.04 3.23 3.27 2cmlB1 TRP 1368 HD1 0.15 -0.02 -0.39 -0.04 7.22 6.92 2cmlB1 TRP 1368 HE1 -0.03 0.53 -0.19 -0.04 10.20 10.47 2cmlB1 TRP 1368 HE3 0.25 -0.03 -0.55 -0.04 7.59 7.23 2cmlB1 TRP 1368 HZ2 0.04 0.10 -0.38 -0.04 7.44 7.16 2cmlB1 TRP 1368 HZ3 0.27 0.08 -0.42 -0.04 7.13 7.01 2cmlB1 TRP 1368 HH2 0.21 0.04 -0.25 -0.04 7.19 7.15 2cmlB1 LEU 1369 H 0.13 0.78 0.36 -0.55 8.37 9.10 2cmlB1 LEU 1369 HA -0.15 0.16 1.15 -0.75 4.35 4.76 2cmlB1 LEU 1369 HB2 -0.06 -0.04 0.08 -0.04 1.64 1.58 2cmlB1 LEU 1369 HB3 -0.11 0.18 0.01 -0.04 1.64 1.69 2cmlB1 LEU 1369 HG -0.03 -0.04 -0.08 -0.04 1.64 1.44 2cmlB1 LEU 1369 HD13 -0.04 0.01 -0.06 -0.04 0.93 0.81 2cmlB1 LEU 1369 HD23 0.01 -0.06 -0.31 -0.04 0.89 0.49 2cmlB1 GLY 1370 H -0.68 0.30 0.26 -0.55 8.43 7.76 2cmlB1 GLY 1370 HA2 -0.30 0.33 1.05 -0.51 4.01 4.59 2cmlB1 GLY 1370 HA3 -0.39 -0.07 0.39 -0.51 4.01 3.43 2cmlB1 ARG 1371 H -0.67 0.50 0.34 -0.55 8.46 8.08 2cmlB1 ARG 1371 HA -0.24 0.13 0.16 -0.75 4.34 3.64 2cmlB1 ARG 1371 HB2 -0.13 0.11 0.15 -0.04 1.90 1.99 2cmlB1 ARG 1371 HB3 -0.16 0.07 0.16 -0.04 1.80 1.83 2cmlB1 ARG 1371 HG2 -0.20 -0.19 -0.15 -0.04 1.67 1.09 2cmlB1 ARG 1371 HG3 -0.17 0.28 -0.28 -0.04 1.67 1.46 2cmlB1 ARG 1371 HD2 -0.08 0.17 0.01 -0.04 3.22 3.29 2cmlB1 ARG 1371 HD3 -0.09 -0.02 -0.16 -0.04 3.22 2.90 2cmlB1 THR 1372 H -0.10 0.21 0.04 -0.55 8.28 7.88 2cmlB1 THR 1372 HA -0.08 0.11 0.49 -0.75 4.39 4.16 2cmlB1 THR 1372 HB 0.09 0.01 0.16 -0.04 4.32 4.54 2cmlB1 THR 1372 HG23 0.18 -0.03 0.02 -0.04 1.22 1.36 2cmlB1 ILE 1373 H -0.01 0.25 0.11 -0.55 8.25 8.06 2cmlB1 ILE 1373 HA -0.06 0.14 0.39 -0.75 4.18 3.89 2cmlB1 ILE 1373 HB -0.02 -0.05 0.10 -0.04 1.89 1.87 2cmlB1 ILE 1373 HG12 -0.03 0.06 -0.17 -0.04 1.49 1.32 2cmlB1 ILE 1373 HG13 -0.01 -0.08 -0.17 -0.04 1.21 0.91 2cmlB1 ILE 1373 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.78 2cmlB1 ILE 1373 HD13 0.02 -0.02 0.02 -0.04 0.88 0.86 2cmlB1 SER 1374 H 0.01 0.28 0.12 -0.55 8.46 8.32 2cmlB1 SER 1374 HA 0.00 -0.03 0.56 -0.75 4.49 4.26 2cmlB1 SER 1374 HB2 0.01 -0.00 0.16 -0.04 3.95 4.07 2cmlB1 SER 1374 HB3 0.06 0.32 0.23 -0.04 3.93 4.50 2cmlB1 LYS 1375 H 0.00 0.07 0.20 -0.55 8.42 8.14 2cmlB1 LYS 1375 HA 0.01 0.27 0.66 -0.75 4.32 4.51 2cmlB1 LYS 1375 HB2 -0.00 0.16 0.02 -0.04 1.87 2.01 2cmlB1 LYS 1375 HB3 -0.01 0.03 0.07 -0.04 1.79 1.84 2cmlB1 LYS 1375 HG2 0.01 -0.18 0.11 -0.04 1.46 1.36 2cmlB1 LYS 1375 HG3 0.01 0.11 -0.07 -0.04 1.46 1.47 2cmlB1 LYS 1375 HD2 -0.01 0.09 -0.16 -0.04 1.69 1.57 2cmlB1 LYS 1375 HD3 -0.00 -0.07 -0.00 -0.04 1.68 1.56 2cmlB1 LYS 1375 HE2 -0.00 -0.01 -0.16 -0.04 2.99 2.77 2cmlB1 LYS 1375 HE3 -0.00 -0.07 -0.04 -0.04 2.99 2.83 2cmlB1 ASP 1376 H 0.03 -0.10 -0.07 -0.55 8.40 7.72 2cmlB1 ASP 1376 HA 0.04 0.22 0.77 -0.75 4.63 4.90 2cmlB1 ASP 1376 HB2 0.05 -0.13 0.12 -0.04 2.71 2.71 2cmlB1 ASP 1376 HB3 0.04 0.09 0.12 -0.04 2.70 2.92 2cmlB1 SER 1377 H 0.08 -0.02 0.02 -0.55 8.46 8.00 2cmlB1 SER 1377 HA 0.12 0.31 0.95 -0.75 4.49 5.11 2cmlB1 SER 1377 HB2 0.34 -0.01 -0.06 -0.04 3.95 4.18 2cmlB1 SER 1377 HB3 0.15 0.08 -0.00 -0.04 3.93 4.12 2cmlB1 ARG 1378 H 0.21 0.16 0.04 -0.55 8.46 8.32 2cmlB1 ARG 1378 HA 0.20 0.20 0.45 -0.75 4.34 4.43 2cmlB1 ARG 1378 HB2 0.20 -0.01 0.18 -0.04 1.90 2.22 2cmlB1 ARG 1378 HB3 0.23 -0.03 0.04 -0.04 1.80 2.00 2cmlB1 ARG 1378 HG2 0.19 0.08 -0.04 -0.04 1.67 1.86 2cmlB1 ARG 1378 HG3 0.14 -0.01 -0.05 -0.04 1.67 1.71 2cmlB1 ARG 1378 HD2 0.09 -0.02 0.06 -0.04 3.22 3.31 2cmlB1 ARG 1378 HD3 0.15 -0.06 0.07 -0.04 3.22 3.33 2cmlB1 SER 1379 H 0.15 0.57 0.22 -0.55 8.46 8.86 2cmlB1 SER 1379 HA 0.16 0.02 0.88 -0.75 4.49 4.78 2cmlB1 SER 1379 HB2 -0.39 0.15 -0.03 -0.04 3.95 3.63 2cmlB1 SER 1379 HB3 -0.02 -0.05 -0.27 -0.04 3.93 3.55 2cmlB1 GLY 1380 H 0.02 0.61 0.15 -0.55 8.43 8.66 2cmlB1 GLY 1380 HA2 0.06 0.15 -0.06 -0.51 4.01 3.65 2cmlB1 GLY 1380 HA3 0.02 -0.07 0.39 -0.51 4.01 3.84 2cmlB1 TYR 1381 H 0.15 0.63 0.33 -0.55 8.29 8.85 2cmlB1 TYR 1381 HA 0.06 0.30 0.52 -0.75 4.56 4.69 2cmlB1 TYR 1381 HB2 0.14 0.04 -0.16 -0.04 3.06 3.03 2cmlB1 TYR 1381 HB3 0.16 -0.17 -0.02 -0.04 2.98 2.90 2cmlB1 TYR 1381 HD2 0.09 -0.05 -0.14 -0.04 7.15 7.01 2cmlB1 TYR 1381 HE2 -0.10 0.03 -0.10 -0.04 6.85 6.64 2cmlB1 GLU 1382 H -0.63 0.88 0.32 -0.55 8.60 8.61 2cmlB1 GLU 1382 HA 0.07 0.11 1.05 -0.75 4.29 4.77 2cmlB1 GLU 1382 HB2 0.01 0.00 -0.07 -0.04 2.09 1.99 2cmlB1 GLU 1382 HB3 -0.01 -0.09 -0.16 -0.04 1.99 1.69 2cmlB1 GLU 1382 HG2 -0.20 0.17 -0.18 -0.04 2.34 2.09 2cmlB1 GLU 1382 HG3 -0.14 0.01 -0.22 -0.04 2.34 1.95 2cmlB1 MET 1383 H 0.13 0.53 0.29 -0.55 8.47 8.86 2cmlB1 MET 1383 HA -0.01 0.32 0.91 -0.75 4.52 4.99 2cmlB1 MET 1383 HB2 0.09 -0.05 0.09 -0.04 2.15 2.25 2cmlB1 MET 1383 HB3 0.14 -0.00 -0.16 -0.04 2.03 1.97 2cmlB1 MET 1383 HG2 -0.25 -0.05 -0.29 -0.04 2.63 2.01 2cmlB1 MET 1383 HG3 -1.24 -0.03 -0.20 -0.04 2.56 1.05 2cmlB1 MET 1383 HE3 -0.52 -0.02 -0.36 -0.04 2.10 1.17 2cmlB1 LEU 1384 H 0.19 0.73 0.28 -0.55 8.37 9.03 2cmlB1 LEU 1384 HA 0.04 0.28 1.08 -0.75 4.35 5.00 2cmlB1 LEU 1384 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.66 2cmlB1 LEU 1384 HB3 -0.06 0.00 -0.03 -0.04 1.64 1.50 2cmlB1 LEU 1384 HG -0.01 -0.04 -0.38 -0.04 1.64 1.16 2cmlB1 LEU 1384 HD13 -0.06 0.02 -0.13 -0.04 0.93 0.72 2cmlB1 LEU 1384 HD23 0.01 0.01 -0.12 -0.04 0.89 0.75 2cmlB1 LYS 1385 H -0.62 0.57 0.27 -0.55 8.42 8.09 2cmlB1 LYS 1385 HA -1.30 0.19 0.81 -0.75 4.32 3.27 2cmlB1 LYS 1385 HB2 -2.16 0.01 0.08 -0.04 1.87 -0.23 2cmlB1 LYS 1385 HB3 -0.66 -0.19 0.27 -0.04 1.79 1.17 2cmlB1 LYS 1385 HG2 -0.48 -0.01 -0.02 -0.04 1.46 0.91 2cmlB1 LYS 1385 HG3 -1.19 0.10 0.06 -0.04 1.46 0.38 2cmlB1 LYS 1385 HD2 -0.20 0.06 0.03 -0.04 1.69 1.54 2cmlB1 LYS 1385 HD3 -0.23 -0.07 0.03 -0.04 1.68 1.37 2cmlB1 LYS 1385 HE2 -0.09 -0.02 0.02 -0.04 2.99 2.86 2cmlB1 LYS 1385 HE3 -0.07 -0.05 0.07 -0.04 2.99 2.90 2cmlB1 VAL 1386 H -0.25 0.50 0.15 -0.55 8.24 8.08 2cmlB1 VAL 1386 HA -0.14 0.29 0.84 -0.75 4.13 4.37 2cmlB1 VAL 1386 HB -0.07 -0.05 -0.01 -0.04 2.12 1.95 2cmlB1 VAL 1386 HG13 -0.05 -0.02 -0.32 -0.04 0.97 0.54 2cmlB1 VAL 1386 HG23 -0.09 -0.00 -0.44 -0.04 0.95 0.37 2cmlB1 PRO 1387 HA -0.05 0.10 0.53 -0.51 4.44 4.50 2cmlB1 PRO 1387 HB2 -0.05 -0.00 0.11 -0.04 2.28 2.30 2cmlB1 PRO 1387 HB3 -0.04 -0.05 0.14 -0.04 2.02 2.03 2cmlB1 PRO 1387 HG2 -0.08 0.02 0.11 -0.04 2.03 2.04 2cmlB1 PRO 1387 HG3 -0.11 0.13 0.13 -0.04 2.03 2.13 2cmlB1 PRO 1387 HD2 -0.09 0.21 0.24 -0.04 3.68 4.00 2cmlB1 PRO 1387 HD3 -0.17 0.26 -0.03 -0.04 3.65 3.66 2cmlB1 ASN 1388 H -0.00 0.54 0.04 -0.55 8.53 8.56 2cmlB1 ASN 1388 HA 0.02 -0.06 0.31 -0.75 4.76 4.28 2cmlB1 ASN 1388 HB2 -0.01 0.20 -0.04 -0.04 2.88 2.99 2cmlB1 ASN 1388 HB3 0.01 -0.10 0.16 -0.04 2.79 2.81 2cmlB1 ASN 1388 HD21 -0.00 0.01 -0.10 -0.04 7.03 6.89 2cmlB1 ASN 1388 HD22 -0.01 0.09 -0.19 -0.04 7.74 7.59 2cmlB1 ALA 1389 H 0.00 0.46 -0.12 -0.55 8.40 8.20 2cmlB1 ALA 1389 HA -0.00 0.12 0.31 -0.75 4.34 4.01 2cmlB1 ALA 1389 HB3 0.01 0.04 -0.00 -0.04 1.41 1.42 2cmlB1 GLU 1390 H 0.03 0.01 -0.42 -0.55 8.60 7.68 2cmlB1 GLU 1390 HA 0.04 0.08 0.42 -0.75 4.29 4.07 2cmlB1 GLU 1390 HB2 0.06 -0.04 -0.02 -0.04 2.09 2.05 2cmlB1 GLU 1390 HB3 0.04 -0.04 -0.11 -0.04 1.99 1.84 2cmlB1 GLU 1390 HG2 0.03 0.04 0.02 -0.04 2.34 2.40 2cmlB1 GLU 1390 HG3 0.04 0.04 0.00 -0.04 2.34 2.39 2cmlB1 THR 1391 H 0.02 0.40 -0.27 -0.55 8.28 7.87 2cmlB1 THR 1391 HA 0.02 0.24 0.94 -0.75 4.39 4.83 2cmlB1 THR 1391 HB 0.01 0.01 0.07 -0.04 4.32 4.37 2cmlB1 THR 1391 HG23 0.02 -0.02 -0.22 -0.04 1.22 0.96 2cmlB1 ASP 1392 H 0.01 0.40 0.08 -0.55 8.40 8.34 2cmlB1 ASP 1392 HA 0.00 0.13 0.70 -0.75 4.63 4.71 2cmlB1 ASP 1392 HB2 -0.00 -0.01 0.03 -0.04 2.71 2.69 2cmlB1 ASP 1392 HB3 -0.01 0.08 0.12 -0.04 2.70 2.86 2cmlB1 ILE 1393 H -0.00 0.21 0.13 -0.55 8.25 8.04 2cmlB1 ILE 1393 HA -0.00 0.39 0.21 -0.75 4.18 4.02 2cmlB1 ILE 1393 HB -0.01 0.08 0.09 -0.04 1.89 2.00 2cmlB1 ILE 1393 HG12 -0.01 -0.07 0.09 -0.04 1.49 1.46 2cmlB1 ILE 1393 HG13 -0.01 0.03 -0.14 -0.04 1.21 1.05 2cmlB1 ILE 1393 HG23 -0.00 0.02 -0.08 -0.04 0.93 0.83 2cmlB1 ILE 1393 HD13 -0.01 0.01 0.00 -0.04 0.88 0.84 2cmlB1 GLN 1394 H -0.01 -0.02 -0.38 -0.55 8.47 7.52 2cmlB1 GLN 1394 HA -0.02 0.37 1.04 -0.75 4.36 5.00 2cmlB1 GLN 1394 HB2 -0.01 -0.07 0.02 -0.04 2.15 2.05 2cmlB1 GLN 1394 HB3 -0.01 0.04 0.13 -0.04 2.02 2.13 2cmlB1 GLN 1394 HG2 -0.01 0.20 -0.01 -0.04 2.40 2.54 2cmlB1 GLN 1394 HG3 -0.01 -0.14 -0.19 -0.04 2.39 2.01 2cmlB1 GLN 1394 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 2cmlB1 GLN 1394 HE22 -0.01 0.06 -0.04 -0.04 7.69 7.65 2cmlB1 SER 1395 H -0.01 0.28 -0.29 -0.55 8.46 7.89 2cmlB1 SER 1395 HA -0.03 -0.01 0.20 -0.75 4.49 3.89 2cmlB1 SER 1395 HB2 -0.03 0.11 -0.18 -0.04 3.95 3.81 2cmlB1 SER 1395 HB3 -0.02 -0.05 -0.02 -0.04 3.93 3.80 2cmlB1 GLY 1396 H -0.04 0.15 0.19 -0.55 8.43 8.19 2cmlB1 GLY 1396 HA2 -0.04 0.13 0.74 -0.51 4.01 4.33 2cmlB1 GLY 1396 HA3 -0.04 0.07 0.27 -0.51 4.01 3.80 2cmlB1 PRO 1397 HA -0.12 0.23 0.46 -0.51 4.44 4.51 2cmlB1 PRO 1397 HB2 -0.05 -0.02 -0.06 -0.04 2.28 2.12 2cmlB1 PRO 1397 HB3 -0.07 0.02 0.02 -0.04 2.02 1.95 2cmlB1 PRO 1397 HG2 -0.03 0.03 0.02 -0.04 2.03 2.00 2cmlB1 PRO 1397 HG3 -0.05 0.06 0.00 -0.04 2.03 2.00 2cmlB1 PRO 1397 HD2 -0.04 0.10 0.16 -0.04 3.68 3.86 2cmlB1 PRO 1397 HD3 -0.04 0.13 0.19 -0.04 3.65 3.89 2cmlB1 ILE 1398 H -0.16 0.59 0.47 -0.55 8.25 8.60 2cmlB1 ILE 1398 HA -0.06 0.17 0.95 -0.75 4.18 4.49 2cmlB1 ILE 1398 HB -0.06 -0.05 0.18 -0.04 1.89 1.91 2cmlB1 ILE 1398 HG12 -0.19 0.15 0.15 -0.04 1.49 1.55 2cmlB1 ILE 1398 HG13 -0.14 -0.01 -0.22 -0.04 1.21 0.80 2cmlB1 ILE 1398 HG23 -0.07 0.02 0.04 -0.04 0.93 0.88 2cmlB1 ILE 1398 HD13 -0.09 -0.02 0.03 -0.04 0.88 0.76 2cmlB1 SER 1399 H -0.19 0.21 0.30 -0.55 8.46 8.23 2cmlB1 SER 1399 HA 0.00 0.10 0.18 -0.75 4.49 4.02 2cmlB1 SER 1399 HB2 0.14 0.00 0.13 -0.04 3.95 4.18 2cmlB1 SER 1399 HB3 0.03 0.12 0.26 -0.04 3.93 4.31 2cmlB1 ASN 1400 H 0.12 0.24 0.16 -0.55 8.53 8.50 2cmlB1 ASN 1400 HA 0.23 0.42 0.99 -0.75 4.76 5.65 2cmlB1 ASN 1400 HB2 0.10 0.03 -0.03 -0.04 2.88 2.93 2cmlB1 ASN 1400 HB3 0.05 0.01 -0.13 -0.04 2.79 2.68 2cmlB1 ASN 1400 HD21 0.08 -0.04 -0.10 -0.04 7.03 6.93 2cmlB1 ASN 1400 HD22 0.10 -0.01 -0.32 -0.04 7.74 7.46 2cmlB1 GLN 1401 H 0.39 0.60 0.27 -0.55 8.47 9.18 2cmlB1 GLN 1401 HA 0.23 0.17 0.93 -0.75 4.36 4.93 2cmlB1 GLN 1401 HB2 0.40 0.02 -0.03 -0.04 2.15 2.50 2cmlB1 GLN 1401 HB3 0.34 -0.06 0.04 -0.04 2.02 2.30 2cmlB1 GLN 1401 HG2 0.29 0.10 -0.36 -0.04 2.40 2.39 2cmlB1 GLN 1401 HG3 0.26 -0.01 0.01 -0.04 2.39 2.61 2cmlB1 GLN 1401 HE21 0.36 0.37 0.06 -0.04 6.97 7.72 2cmlB1 GLN 1401 HE22 0.38 0.02 -0.04 -0.04 7.69 8.00 2cmlB1 VAL 1402 H 0.17 0.16 0.02 -0.55 8.24 8.04 2cmlB1 VAL 1402 HA 0.14 0.16 0.79 -0.75 4.13 4.47 2cmlB1 VAL 1402 HB 0.13 -0.02 0.03 -0.04 2.12 2.21 2cmlB1 VAL 1402 HG13 0.11 -0.00 -0.34 -0.04 0.97 0.70 2cmlB1 VAL 1402 HG23 0.08 0.01 -0.03 -0.04 0.95 0.97 2cmlB1 ILE 1403 H 0.23 0.65 0.29 -0.55 8.25 8.86 2cmlB1 ILE 1403 HA 0.39 0.22 0.81 -0.75 4.18 4.84 2cmlB1 ILE 1403 HB 0.45 -0.02 -0.10 -0.04 1.89 2.17 2cmlB1 ILE 1403 HG12 0.27 0.07 -0.21 -0.04 1.49 1.58 2cmlB1 ILE 1403 HG13 0.44 0.01 -0.23 -0.04 1.21 1.38 2cmlB1 ILE 1403 HG23 0.34 -0.01 -0.19 -0.04 0.93 1.04 2cmlB1 ILE 1403 HD13 0.33 0.01 -0.28 -0.04 0.88 0.90 2cmlB1 VAL 1404 H 0.25 0.43 0.23 -0.55 8.24 8.60 2cmlB1 VAL 1404 HA 0.19 -0.05 0.66 -0.75 4.13 4.17 2cmlB1 VAL 1404 HB 0.23 -0.06 -0.17 -0.04 2.12 2.08 2cmlB1 VAL 1404 HG13 0.15 0.06 -0.23 -0.04 0.97 0.91 2cmlB1 VAL 1404 HG23 0.24 0.03 -0.33 -0.04 0.95 0.84 2cmlB1 ASN 1405 H 0.09 0.08 0.07 -0.55 8.53 8.22 2cmlB1 ASN 1405 HA 0.03 0.16 0.54 -0.75 4.76 4.74 2cmlB1 ASN 1405 HB2 -0.03 0.04 0.13 -0.04 2.88 2.98 2cmlB1 ASN 1405 HB3 0.01 0.05 0.09 -0.04 2.79 2.90 2cmlB1 ASN 1405 HD21 -0.27 0.06 -0.02 -0.04 7.03 6.76 2cmlB1 ASN 1405 HD22 -0.08 0.06 0.03 -0.04 7.74 7.70 2cmlB1 ASN 1406 H -0.03 0.21 0.17 -0.55 8.53 8.33 2cmlB1 ASN 1406 HA -0.06 0.11 0.28 -0.75 4.76 4.33 2cmlB1 ASN 1406 HB2 -0.03 0.02 0.09 -0.04 2.88 2.92 2cmlB1 ASN 1406 HB3 -0.05 0.02 0.03 -0.04 2.79 2.75 2cmlB1 ASN 1406 HD21 -0.04 -0.00 -0.02 -0.04 7.03 6.93 2cmlB1 ASN 1406 HD22 -0.04 0.02 -0.05 -0.04 7.74 7.63 2cmlB1 GLN 1407 H -0.12 -0.06 -0.56 -0.55 8.47 7.18 2cmlB1 GLN 1407 HA -0.24 0.20 0.72 -0.75 4.36 4.29 2cmlB1 GLN 1407 HB2 -0.17 -0.05 -0.01 -0.04 2.15 1.87 2cmlB1 GLN 1407 HB3 -0.18 0.03 0.13 -0.04 2.02 1.96 2cmlB1 GLN 1407 HG2 -0.10 0.03 0.00 -0.04 2.40 2.29 2cmlB1 GLN 1407 HG3 -0.11 0.07 -0.03 -0.04 2.39 2.28 2cmlB1 GLN 1407 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.85 2cmlB1 GLN 1407 HE22 -0.11 0.04 -0.02 -0.04 7.69 7.57 2cmlB1 ASN 1408 H -0.20 0.52 -0.17 -0.55 8.53 8.13 2cmlB1 ASN 1408 HA -0.42 0.20 0.98 -0.75 4.76 4.77 2cmlB1 ASN 1408 HB2 -0.05 -0.02 0.03 -0.04 2.88 2.81 2cmlB1 ASN 1408 HB3 0.01 0.02 0.07 -0.04 2.79 2.86 2cmlB1 ASN 1408 HD21 -0.55 0.06 -0.12 -0.04 7.03 6.38 2cmlB1 ASN 1408 HD22 -0.30 -0.11 -0.16 -0.04 7.74 7.13 2cmlB1 TRP 1409 H -0.18 0.07 0.18 -0.55 7.97 7.49 2cmlB1 TRP 1409 HA 0.06 0.16 0.81 -0.75 4.62 4.89 2cmlB1 TRP 1409 HB2 0.05 -0.01 0.21 -0.04 3.23 3.44 2cmlB1 TRP 1409 HB3 0.05 0.19 0.19 -0.04 3.23 3.62 2cmlB1 TRP 1409 HD1 0.01 -0.09 0.11 -0.04 7.22 7.20 2cmlB1 TRP 1409 HE1 -0.02 -0.04 -0.02 -0.04 10.20 10.08 2cmlB1 TRP 1409 HE3 0.04 0.35 -0.00 -0.04 7.59 7.93 2cmlB1 TRP 1409 HZ2 -0.02 0.02 -0.03 -0.04 7.44 7.37 2cmlB1 TRP 1409 HZ3 0.02 -0.08 -0.17 -0.04 7.13 6.86 2cmlB1 TRP 1409 HH2 -0.00 -0.00 -0.04 -0.04 7.19 7.10 2cmlB1 SER 1410 H 0.34 0.46 0.10 -0.55 8.46 8.82 2cmlB1 SER 1410 HA 0.23 0.07 0.76 -0.75 4.49 4.80 2cmlB1 SER 1410 HB2 0.28 0.05 0.08 -0.04 3.95 4.32 2cmlB1 SER 1410 HB3 0.27 -0.13 -0.20 -0.04 3.93 3.82 2cmlB1 GLY 1411 H 0.27 0.26 0.19 -0.55 8.43 8.60 2cmlB1 GLY 1411 HA2 0.21 -0.00 0.47 -0.51 4.01 4.18 2cmlB1 GLY 1411 HA3 0.18 0.05 0.52 -0.51 4.01 4.25 2cmlB1 TYR 1412 H 0.28 0.03 0.20 -0.55 8.29 8.25 2cmlB1 TYR 1412 HA 0.15 0.26 0.64 -0.75 4.56 4.85 2cmlB1 TYR 1412 HB2 0.22 -0.13 0.17 -0.04 3.06 3.27 2cmlB1 TYR 1412 HB3 0.23 0.16 -0.00 -0.04 2.98 3.32 2cmlB1 TYR 1412 HD2 0.15 0.04 0.06 -0.04 7.15 7.35 2cmlB1 TYR 1412 HE2 0.10 0.05 0.09 -0.04 6.85 7.05 2cmlB1 SER 1413 H 0.11 0.51 0.16 -0.55 8.46 8.69 2cmlB1 SER 1413 HA -0.37 0.20 0.72 -0.75 4.49 4.29 2cmlB1 SER 1413 HB2 0.17 -0.06 0.11 -0.04 3.95 4.14 2cmlB1 SER 1413 HB3 -0.29 -0.03 0.13 -0.04 3.93 3.70 2cmlB1 GLY 1414 H -1.02 0.32 0.31 -0.55 8.43 7.49 2cmlB1 GLY 1414 HA2 -0.06 0.18 0.60 -0.51 4.01 4.22 2cmlB1 GLY 1414 HA3 -0.05 0.08 0.31 -0.51 4.01 3.83 2cmlB1 ALA 1415 H -0.02 0.15 0.23 -0.55 8.40 8.22 2cmlB1 ALA 1415 HA -0.17 0.22 0.82 -0.75 4.34 4.45 2cmlB1 ALA 1415 HB3 -0.11 -0.00 -0.03 -0.04 1.41 1.22 2cmlB1 PHE 1416 H 0.05 0.67 0.33 -0.55 8.34 8.84 2cmlB1 PHE 1416 HA 0.16 0.17 0.34 -0.75 4.62 4.54 2cmlB1 PHE 1416 HB2 0.12 -0.08 0.16 -0.04 3.15 3.31 2cmlB1 PHE 1416 HB3 0.15 0.19 0.22 -0.04 3.06 3.57 2cmlB1 PHE 1416 HD2 0.11 0.01 -0.33 -0.04 7.28 7.03 2cmlB1 PHE 1416 HE2 -0.01 0.00 -0.31 -0.04 7.38 7.03 2cmlB1 PHE 1416 HZ -0.07 -0.02 -0.17 -0.04 7.32 7.01 2cmlB1 ILE 1417 H 0.09 0.24 0.23 -0.55 8.25 8.26 2cmlB1 ILE 1417 HA -0.35 0.22 0.62 -0.75 4.18 3.91 2cmlB1 ILE 1417 HB -1.72 -0.04 0.06 -0.04 1.89 0.15 2cmlB1 ILE 1417 HG12 -0.21 0.08 -0.03 -0.04 1.49 1.29 2cmlB1 ILE 1417 HG13 0.03 -0.06 -0.29 -0.04 1.21 0.85 2cmlB1 ILE 1417 HG23 -0.54 0.02 -0.32 -0.04 0.93 0.05 2cmlB1 ILE 1417 HD13 0.10 0.01 -0.14 -0.04 0.88 0.81 2cmlB1 ASP 1418 H -0.13 0.28 0.03 -0.55 8.40 8.03 2cmlB1 ASP 1418 HA 0.25 0.10 0.77 -0.75 4.63 5.00 2cmlB1 ASP 1418 HB2 0.14 0.03 0.07 -0.04 2.71 2.92 2cmlB1 ASP 1418 HB3 0.06 0.04 0.21 -0.04 2.70 2.96 2cmlB1 TYR 1419 H -0.12 0.38 -0.12 -0.55 8.29 7.87 2cmlB1 TYR 1419 HA -0.32 0.08 0.37 -0.75 4.56 3.93 2cmlB1 TYR 1419 HB2 -1.72 0.00 0.03 -0.04 3.06 1.33 2cmlB1 TYR 1419 HB3 -0.97 0.03 0.08 -0.04 2.98 2.08 2cmlB1 TYR 1419 HD2 -1.25 0.02 0.07 -0.04 7.15 5.96 2cmlB1 TYR 1419 HE2 -0.19 0.17 0.15 -0.04 6.85 6.93 2cmlB1 TRP 1420 H 0.44 -0.03 -0.56 -0.55 7.97 7.28 2cmlB1 TRP 1420 HA 0.15 0.25 0.79 -0.75 4.62 5.05 2cmlB1 TRP 1420 HB2 0.06 0.03 -0.13 -0.04 3.23 3.15 2cmlB1 TRP 1420 HB3 0.06 0.08 0.12 -0.04 3.23 3.45 2cmlB1 TRP 1420 HD1 0.09 0.07 -0.01 -0.04 7.22 7.33 2cmlB1 TRP 1420 HE1 0.13 0.03 -0.01 -0.04 10.20 10.31 2cmlB1 TRP 1420 HE3 0.11 -0.01 -0.23 -0.04 7.59 7.42 2cmlB1 TRP 1420 HZ2 0.21 -0.07 -0.16 -0.04 7.44 7.38 2cmlB1 TRP 1420 HZ3 0.21 0.05 -0.09 -0.04 7.13 7.26 2cmlB1 TRP 1420 HH2 0.18 0.12 0.10 -0.04 7.19 7.55 2cmlB1 ALA 1421 H 0.16 0.34 -0.25 -0.55 8.40 8.11 2cmlB1 ALA 1421 HA 0.12 -0.00 0.48 -0.75 4.34 4.19 2cmlB1 ALA 1421 HB3 0.07 -0.00 0.06 -0.04 1.41 1.51 2cmlB1 ASN 1422 H 0.07 0.10 0.11 -0.55 8.53 8.27 2cmlB1 ASN 1422 HA 0.06 0.16 0.64 -0.75 4.76 4.87 2cmlB1 ASN 1422 HB2 0.06 0.05 0.14 -0.04 2.88 3.08 2cmlB1 ASN 1422 HB3 0.04 -0.04 0.24 -0.04 2.79 2.98 2cmlB1 ASN 1422 HD21 0.03 -0.04 -0.04 -0.04 7.03 6.94 2cmlB1 ASN 1422 HD22 0.04 0.08 -0.00 -0.04 7.74 7.82 2cmlB1 LYS 1423 H 0.04 0.58 0.03 -0.55 8.42 8.51 2cmlB1 LYS 1423 HA -0.00 0.10 0.80 -0.75 4.32 4.46 2cmlB1 LYS 1423 HB2 0.03 -0.06 -0.27 -0.04 1.87 1.53 2cmlB1 LYS 1423 HB3 -0.01 0.15 0.01 -0.04 1.79 1.90 2cmlB1 LYS 1423 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.36 2cmlB1 LYS 1423 HG3 -0.01 0.07 0.05 -0.04 1.46 1.53 2cmlB1 LYS 1423 HD2 0.01 -0.00 -0.16 -0.04 1.69 1.50 2cmlB1 LYS 1423 HD3 0.01 -0.00 -0.06 -0.04 1.68 1.58 2cmlB1 LYS 1423 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 2cmlB1 LYS 1423 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2cmlB1 GLU 1424 H -0.03 0.13 0.14 -0.55 8.60 8.29 2cmlB1 GLU 1424 HA -0.06 0.18 0.69 -0.75 4.29 4.35 2cmlB1 GLU 1424 HB2 -0.04 -0.01 0.02 -0.04 2.09 2.01 2cmlB1 GLU 1424 HB3 -0.05 0.02 0.15 -0.04 1.99 2.07 2cmlB1 GLU 1424 HG2 -0.02 -0.01 -0.06 -0.04 2.34 2.21 2cmlB1 GLU 1424 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 2cmlB1 CYS 1425 H -0.07 0.06 -0.21 -0.55 8.50 7.74 2cmlB1 CYS 1425 HA -0.23 0.24 0.69 -0.75 4.58 4.52 2cmlB1 CYS 1425 HB2 -0.06 0.07 -0.32 -0.04 2.97 2.62 2cmlB1 CYS 1425 HB3 -0.08 0.04 -0.26 -0.04 2.97 2.63 2cmlB1 PHE 1426 H -0.14 0.70 0.16 -0.55 8.34 8.50 2cmlB1 PHE 1426 HA -0.08 0.10 0.69 -0.75 4.62 4.57 2cmlB1 PHE 1426 HB2 0.04 0.03 0.09 -0.04 3.15 3.27 2cmlB1 PHE 1426 HB3 -0.11 -0.03 -0.07 -0.04 3.06 2.81 2cmlB1 PHE 1426 HD2 0.08 0.09 0.00 -0.04 7.28 7.41 2cmlB1 PHE 1426 HE2 0.05 0.08 -0.08 -0.04 7.38 7.38 2cmlB1 PHE 1426 HZ 0.04 0.06 0.08 -0.04 7.32 7.45 2cmlB1 ASN 1427 H -0.00 0.18 0.09 -0.55 8.53 8.24 2cmlB1 ASN 1427 HA -0.13 0.12 0.65 -0.75 4.76 4.64 2cmlB1 ASN 1427 HB2 -0.07 -0.02 0.03 -0.04 2.88 2.78 2cmlB1 ASN 1427 HB3 -0.10 -0.05 0.14 -0.04 2.79 2.74 2cmlB1 ASN 1427 HD21 -0.16 0.33 0.10 -0.04 7.03 7.26 2cmlB1 ASN 1427 HD22 -0.09 -0.10 0.01 -0.04 7.74 7.52 2cmlB1 PRO 1428 HA -0.62 0.07 0.53 -0.51 4.44 3.91 2cmlB1 PRO 1428 HB2 -0.53 -0.06 0.00 -0.04 2.28 1.65 2cmlB1 PRO 1428 HB3 -2.53 0.05 0.05 -0.04 2.02 -0.45 2cmlB1 PRO 1428 HG2 -0.39 0.07 0.03 -0.04 2.03 1.69 2cmlB1 PRO 1428 HG3 -0.55 0.04 0.07 -0.04 2.03 1.55 2cmlB1 PRO 1428 HD2 -0.34 0.05 0.18 -0.04 3.68 3.52 2cmlB1 PRO 1428 HD3 -0.20 0.21 0.37 -0.04 3.65 3.99 2cmlB1 CYS 1429 H -0.33 0.47 0.48 -0.55 8.50 8.57 2cmlB1 CYS 1429 HA -0.11 0.14 0.81 -0.75 4.58 4.67 2cmlB1 CYS 1429 HB2 -1.92 0.03 0.04 -0.04 2.97 1.08 2cmlB1 CYS 1429 HB3 -0.96 0.02 0.14 -0.04 2.97 2.13 2cmlB1 PHE 1430 H -0.34 0.66 0.44 -0.55 8.34 8.54 2cmlB1 PHE 1430 HA -0.21 0.22 0.74 -0.75 4.62 4.62 2cmlB1 PHE 1430 HB2 -1.28 0.10 0.11 -0.04 3.15 2.05 2cmlB1 PHE 1430 HB3 -0.76 -0.01 -0.21 -0.04 3.06 2.03 2cmlB1 PHE 1430 HD2 -0.55 0.09 -0.31 -0.04 7.28 6.47 2cmlB1 PHE 1430 HE2 -0.57 -0.02 -0.27 -0.04 7.38 6.48 2cmlB1 PHE 1430 HZ -0.19 -0.02 -0.22 -0.04 7.32 6.85 2cmlB1 TYR 1431 H -0.28 0.41 0.32 -0.55 8.29 8.20 2cmlB1 TYR 1431 HA -0.19 0.28 1.01 -0.75 4.56 4.91 2cmlB1 TYR 1431 HB2 -0.03 0.06 0.03 -0.04 3.06 3.08 2cmlB1 TYR 1431 HB3 -0.00 -0.11 -0.05 -0.04 2.98 2.77 2cmlB1 TYR 1431 HD2 0.11 -0.04 -0.28 -0.04 7.15 6.90 2cmlB1 TYR 1431 HE2 0.14 0.00 -0.16 -0.04 6.85 6.79 2cmlB1 VAL 1432 H 0.05 0.48 0.31 -0.55 8.24 8.52 2cmlB1 VAL 1432 HA -0.07 0.33 0.80 -0.75 4.13 4.44 2cmlB1 VAL 1432 HB 0.04 -0.10 -0.04 -0.04 2.12 1.98 2cmlB1 VAL 1432 HG13 -0.04 0.05 -0.13 -0.04 0.97 0.81 2cmlB1 VAL 1432 HG23 -0.18 -0.01 -0.19 -0.04 0.95 0.53 2cmlB1 GLU 1433 H 0.22 0.76 0.11 -0.55 8.60 9.15 2cmlB1 GLU 1433 HA 0.18 0.16 0.71 -0.75 4.29 4.59 2cmlB1 GLU 1433 HB2 0.27 0.07 0.06 -0.04 2.09 2.45 2cmlB1 GLU 1433 HB3 0.24 -0.01 0.18 -0.04 1.99 2.36 2cmlB1 GLU 1433 HG2 0.11 0.02 -0.42 -0.04 2.34 2.01 2cmlB1 GLU 1433 HG3 0.11 -0.00 -0.08 -0.04 2.34 2.32 2cmlB1 LEU 1434 H 0.14 0.55 0.19 -0.55 8.37 8.70 2cmlB1 LEU 1434 HA 0.19 0.25 0.61 -0.75 4.35 4.65 2cmlB1 LEU 1434 HB2 0.14 -0.25 0.15 -0.04 1.64 1.64 2cmlB1 LEU 1434 HB3 0.18 -0.01 0.08 -0.04 1.64 1.85 2cmlB1 LEU 1434 HG 0.14 0.06 -0.22 -0.04 1.64 1.58 2cmlB1 LEU 1434 HD13 0.13 -0.04 -0.24 -0.04 0.93 0.74 2cmlB1 LEU 1434 HD23 0.17 0.01 -0.20 -0.04 0.89 0.84 2cmlB1 ILE 1435 H 0.17 0.75 0.07 -0.55 8.25 8.70 2cmlB1 ILE 1435 HA 0.09 0.14 0.89 -0.75 4.18 4.55 2cmlB1 ILE 1435 HB 0.06 0.05 0.23 -0.04 1.89 2.19 2cmlB1 ILE 1435 HG12 0.02 -0.04 0.02 -0.04 1.49 1.44 2cmlB1 ILE 1435 HG13 0.09 0.01 0.00 -0.04 1.21 1.28 2cmlB1 ILE 1435 HG23 -0.04 0.01 -0.05 -0.04 0.93 0.81 2cmlB1 ILE 1435 HD13 -0.01 -0.01 0.15 -0.04 0.88 0.97 2cmlB1 ARG 1436 H 0.12 0.58 0.34 -0.55 8.46 8.95 2cmlB1 ARG 1436 HA -0.01 0.13 0.81 -0.75 4.34 4.52 2cmlB1 ARG 1436 HB2 0.34 -0.01 -0.11 -0.04 1.90 2.08 2cmlB1 ARG 1436 HB3 0.12 -0.07 -0.00 -0.04 1.80 1.81 2cmlB1 ARG 1436 HG2 0.17 0.10 -0.25 -0.04 1.67 1.65 2cmlB1 ARG 1436 HG3 0.18 -0.13 -0.13 -0.04 1.67 1.55 2cmlB1 ARG 1436 HD2 0.24 0.39 -0.25 -0.04 3.22 3.56 2cmlB1 ARG 1436 HD3 0.23 -0.16 -0.09 -0.04 3.22 3.15 2cmlB1 GLY 1437 H -0.34 0.01 0.13 -0.55 8.43 7.69 2cmlB1 GLY 1437 HA2 -0.75 0.04 0.40 -0.51 4.01 3.19 2cmlB1 GLY 1437 HA3 -0.74 0.25 0.80 -0.51 4.01 3.81 2cmlB1 ARG 1438 H -0.29 0.48 0.27 -0.55 8.46 8.36 2cmlB1 ARG 1438 HA -0.25 -0.08 -0.02 -0.75 4.34 3.24 2cmlB1 ARG 1438 HB2 -0.12 -0.03 -0.09 -0.04 1.90 1.62 2cmlB1 ARG 1438 HB3 -0.13 -0.01 0.01 -0.04 1.80 1.63 2cmlB1 ARG 1438 HG2 -0.21 -0.01 -0.13 -0.04 1.67 1.29 2cmlB1 ARG 1438 HG3 -0.27 0.12 -0.11 -0.04 1.67 1.37 2cmlB1 ARG 1438 HD2 -0.09 -0.03 -0.16 -0.04 3.22 2.90 2cmlB1 ARG 1438 HD3 -0.09 -0.05 -0.04 -0.04 3.22 3.00 2cmlB1 PRO 1439 HA -0.15 0.06 0.27 -0.51 4.44 4.10 2cmlB1 PRO 1439 HB2 -0.11 0.03 -0.03 -0.04 2.28 2.13 2cmlB1 PRO 1439 HB3 -0.09 0.04 0.07 -0.04 2.02 1.99 2cmlB1 PRO 1439 HG2 -0.14 0.02 0.00 -0.04 2.03 1.86 2cmlB1 PRO 1439 HG3 -0.08 0.07 0.06 -0.04 2.03 2.03 2cmlB1 PRO 1439 HD2 -0.17 0.10 0.35 -0.04 3.68 3.92 2cmlB1 PRO 1439 HD3 -0.10 0.16 0.17 -0.04 3.65 3.84 2cmlB1 LYS 1440 H -0.37 0.25 -0.11 -0.55 8.42 7.63 2cmlB1 LYS 1440 HA -0.36 0.05 0.43 -0.75 4.32 3.69 2cmlB1 LYS 1440 HB2 -1.06 0.12 0.05 -0.04 1.87 0.95 2cmlB1 LYS 1440 HB3 -1.89 -0.04 0.00 -0.04 1.79 -0.18 2cmlB1 LYS 1440 HG2 -0.48 0.02 0.03 -0.04 1.46 0.98 2cmlB1 LYS 1440 HG3 -1.27 0.01 0.01 -0.04 1.46 0.17 2cmlB1 LYS 1440 HD2 -0.29 -0.02 0.01 -0.04 1.69 1.34 2cmlB1 LYS 1440 HD3 -0.27 0.02 0.00 -0.04 1.68 1.39 2cmlB1 LYS 1440 HE2 0.01 -0.07 0.00 -0.04 2.99 2.89 2cmlB1 LYS 1440 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2cmlB1 GLU 1441 H -0.39 0.76 -0.25 -0.55 8.60 8.18 2cmlB1 GLU 1441 HA -0.15 0.11 0.83 -0.75 4.29 4.32 2cmlB1 GLU 1441 HB2 -0.34 -0.07 0.21 -0.04 2.09 1.85 2cmlB1 GLU 1441 HB3 -0.19 -0.08 0.04 -0.04 1.99 1.72 2cmlB1 GLU 1441 HG2 0.05 -0.01 0.00 -0.04 2.34 2.35 2cmlB1 GLU 1441 HG3 -0.22 0.07 -0.31 -0.04 2.34 1.84 2cmlB1 SER 1442 H -0.13 0.21 0.01 -0.55 8.46 8.01 2cmlB1 SER 1442 HA -0.19 0.22 0.33 -0.75 4.49 4.10 2cmlB1 SER 1442 HB2 -0.09 0.01 0.12 -0.04 3.95 3.95 2cmlB1 SER 1442 HB3 -0.12 0.09 -0.02 -0.04 3.93 3.85 2cmlB1 SER 1443 H -0.13 -0.02 -0.26 -0.55 8.46 7.50 2cmlB1 SER 1443 HA -0.06 0.14 0.56 -0.75 4.49 4.38 2cmlB1 SER 1443 HB2 -0.03 0.04 0.09 -0.04 3.95 4.01 2cmlB1 SER 1443 HB3 -0.04 -0.04 0.04 -0.04 3.93 3.85 2cmlB1 VAL 1444 H -0.27 0.19 -0.40 -0.55 8.24 7.21 2cmlB1 VAL 1444 HA -0.16 0.23 0.73 -0.75 4.13 4.18 2cmlB1 VAL 1444 HB -1.27 -0.06 0.08 -0.04 2.12 0.83 2cmlB1 VAL 1444 HG13 -0.18 0.01 -0.23 -0.04 0.97 0.53 2cmlB1 VAL 1444 HG23 -1.14 0.02 0.01 -0.04 0.95 -0.20 2cmlB1 LEU 1445 H -0.11 0.19 0.12 -0.55 8.37 8.02 2cmlB1 LEU 1445 HA -0.10 0.23 0.80 -0.75 4.35 4.52 2cmlB1 LEU 1445 HB2 0.11 0.04 0.07 -0.04 1.64 1.83 2cmlB1 LEU 1445 HB3 0.04 -0.10 0.19 -0.04 1.64 1.73 2cmlB1 LEU 1445 HG 0.00 0.02 -0.07 -0.04 1.64 1.56 2cmlB1 LEU 1445 HD13 0.04 0.01 0.03 -0.04 0.93 0.96 2cmlB1 LEU 1445 HD23 -0.02 0.02 -0.02 -0.04 0.89 0.83 2cmlB1 TRP 1446 H -0.69 0.04 -0.13 -0.55 7.97 6.65 2cmlB1 TRP 1446 HA -0.02 0.14 0.89 -0.75 4.62 4.88 2cmlB1 TRP 1446 HB2 -0.04 0.08 0.00 -0.04 3.23 3.23 2cmlB1 TRP 1446 HB3 -0.02 0.06 -0.21 -0.04 3.23 3.03 2cmlB1 TRP 1446 HD1 0.00 -0.02 -0.03 -0.04 7.22 7.14 2cmlB1 TRP 1446 HE1 0.03 0.08 0.00 -0.04 10.20 10.27 2cmlB1 TRP 1446 HE3 -0.11 0.03 -0.57 -0.04 7.59 6.89 2cmlB1 TRP 1446 HZ2 -1.41 0.01 -0.11 -0.04 7.44 5.88 2cmlB1 TRP 1446 HZ3 -0.18 -0.03 -0.37 -0.04 7.13 6.51 2cmlB1 TRP 1446 HH2 -0.58 -0.10 -0.20 -0.04 7.19 6.28 2cmlB1 THR 1447 H 0.24 0.26 0.09 -0.55 8.28 8.33 2cmlB1 THR 1447 HA 0.10 0.15 0.77 -0.75 4.39 4.67 2cmlB1 THR 1447 HB 0.06 0.14 -0.15 -0.04 4.32 4.34 2cmlB1 THR 1447 HG23 -0.00 0.03 -0.02 -0.04 1.22 1.19 2cmlB1 SER 1448 H 0.30 0.62 0.29 -0.55 8.46 9.12 2cmlB1 SER 1448 HA 0.08 0.48 0.70 -0.75 4.49 4.98 2cmlB1 SER 1448 HB2 -0.02 0.07 -0.18 -0.04 3.95 3.78 2cmlB1 SER 1448 HB3 -0.02 -0.07 -0.05 -0.04 3.93 3.74 2cmlB1 ASN 1449 H 0.03 0.24 0.21 -0.55 8.53 8.46 2cmlB1 ASN 1449 HA 0.11 0.28 0.86 -0.75 4.76 5.26 2cmlB1 ASN 1449 HB2 0.10 -0.03 -0.17 -0.04 2.88 2.73 2cmlB1 ASN 1449 HB3 0.06 0.07 -0.40 -0.04 2.79 2.48 2cmlB1 ASN 1449 HD21 0.11 -0.03 -0.30 -0.04 7.03 6.77 2cmlB1 ASN 1449 HD22 0.11 0.23 -0.25 -0.04 7.74 7.79 2cmlB1 SER 1450 H 0.11 0.43 0.31 -0.55 8.46 8.76 2cmlB1 SER 1450 HA 0.08 0.20 0.56 -0.75 4.49 4.58 2cmlB1 SER 1450 HB2 0.08 -0.20 0.27 -0.04 3.95 4.06 2cmlB1 SER 1450 HB3 0.07 -0.12 0.12 -0.04 3.93 3.96 2cmlB1 ILE 1451 H 0.10 0.02 0.21 -0.55 8.25 8.03 2cmlB1 ILE 1451 HA 0.10 0.39 1.12 -0.75 4.18 5.04 2cmlB1 ILE 1451 HB 0.05 -0.12 0.03 -0.04 1.89 1.82 2cmlB1 ILE 1451 HG12 0.06 0.12 -0.24 -0.04 1.49 1.39 2cmlB1 ILE 1451 HG13 0.15 -0.21 -0.45 -0.04 1.21 0.65 2cmlB1 ILE 1451 HG23 -0.02 0.02 -0.22 -0.04 0.93 0.67 2cmlB1 ILE 1451 HD13 0.10 0.03 -0.11 -0.04 0.88 0.86 2cmlB1 VAL 1452 H 0.06 0.57 0.32 -0.55 8.24 8.65 2cmlB1 VAL 1452 HA -0.08 0.22 0.68 -0.75 4.13 4.20 2cmlB1 VAL 1452 HB 0.04 0.06 0.17 -0.04 2.12 2.35 2cmlB1 VAL 1452 HG13 0.04 0.01 0.00 -0.04 0.97 0.98 2cmlB1 VAL 1452 HG23 -0.29 0.01 0.14 -0.04 0.95 0.77 2cmlB1 ALA 1453 H -0.23 0.69 0.41 -0.55 8.40 8.73 2cmlB1 ALA 1453 HA -0.23 0.33 1.15 -0.75 4.34 4.84 2cmlB1 ALA 1453 HB3 0.04 -0.03 -0.06 -0.04 1.41 1.33 2cmlB1 LEU 1454 H -0.57 0.79 0.44 -0.55 8.37 8.48 2cmlB1 LEU 1454 HA -0.32 0.08 0.99 -0.75 4.35 4.35 2cmlB1 LEU 1454 HB2 -0.77 -0.05 -0.08 -0.04 1.64 0.70 2cmlB1 LEU 1454 HB3 -0.06 0.11 -0.07 -0.04 1.64 1.58 2cmlB1 LEU 1454 HG -0.40 0.01 -0.22 -0.04 1.64 0.99 2cmlB1 LEU 1454 HD13 -0.42 -0.03 -0.30 -0.04 0.93 0.14 2cmlB1 LEU 1454 HD23 0.15 -0.00 -0.32 -0.04 0.89 0.68 2cmlB1 CYS 1455 H -0.56 0.45 0.23 -0.55 8.50 8.07 2cmlB1 CYS 1455 HA -0.01 0.20 0.95 -0.75 4.58 4.97 2cmlB1 CYS 1455 HB2 -0.43 -0.01 0.04 -0.04 2.97 2.53 2cmlB1 CYS 1455 HB3 -0.21 0.09 0.15 -0.04 2.97 2.96 2cmlB1 GLY 1456 H -0.33 0.52 0.21 -0.55 8.43 8.29 2cmlB1 GLY 1456 HA2 -1.12 0.16 0.55 -0.51 4.01 3.09 2cmlB1 GLY 1456 HA3 -0.85 0.02 0.34 -0.51 4.01 3.01 2cmlB1 SER 1457 H -0.52 0.58 0.44 -0.55 8.46 8.42 2cmlB1 SER 1457 HA -0.08 0.13 0.81 -0.75 4.49 4.59 2cmlB1 SER 1457 HB2 0.06 0.07 -0.15 -0.04 3.95 3.88 2cmlB1 SER 1457 HB3 -0.10 0.04 -0.11 -0.04 3.93 3.72 2cmlB1 LYS 1458 H -0.08 0.15 0.14 -0.55 8.42 8.07 2cmlB1 LYS 1458 HA -0.07 0.12 0.59 -0.75 4.32 4.21 2cmlB1 LYS 1458 HB2 -0.06 -0.01 0.12 -0.04 1.87 1.89 2cmlB1 LYS 1458 HB3 -0.04 -0.00 -0.04 -0.04 1.79 1.67 2cmlB1 LYS 1458 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.42 2cmlB1 LYS 1458 HG3 -0.04 0.06 -0.01 -0.04 1.46 1.43 2cmlB1 LYS 1458 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 2cmlB1 LYS 1458 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2cmlB1 LYS 1458 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2cmlB1 LYS 1458 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 2cmlB1 LYS 1459 H -0.05 -0.05 -0.23 -0.55 8.42 7.54 2cmlB1 LYS 1459 HA -0.01 0.13 0.36 -0.75 4.32 4.05 2cmlB1 LYS 1459 HB2 -0.01 -0.00 -0.18 -0.04 1.87 1.64 2cmlB1 LYS 1459 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.76 2cmlB1 LYS 1459 HG2 -0.03 -0.11 0.01 -0.04 1.46 1.28 2cmlB1 LYS 1459 HG3 -0.03 0.05 -0.04 -0.04 1.46 1.40 2cmlB1 LYS 1459 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.63 2cmlB1 LYS 1459 HD3 -0.02 -0.01 -0.17 -0.04 1.68 1.45 2cmlB1 LYS 1459 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.92 2cmlB1 LYS 1459 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 2cmlB1 ARG 1460 H 0.01 0.14 0.03 -0.55 8.46 8.09 2cmlB1 ARG 1460 HA 0.05 0.20 0.79 -0.75 4.34 4.62 2cmlB1 ARG 1460 HB2 0.03 -0.05 0.15 -0.04 1.90 1.98 2cmlB1 ARG 1460 HB3 0.06 0.06 -0.00 -0.04 1.80 1.87 2cmlB1 ARG 1460 HG2 0.04 -0.04 -0.21 -0.04 1.67 1.42 2cmlB1 ARG 1460 HG3 0.04 -0.02 -0.01 -0.04 1.67 1.63 2cmlB1 ARG 1460 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.23 2cmlB1 ARG 1460 HD3 0.10 0.13 -0.04 -0.04 3.22 3.36 2cmlB1 LEU 1461 H 0.06 0.18 -0.04 -0.55 8.37 8.02 2cmlB1 LEU 1461 HA 0.03 0.05 0.42 -0.75 4.35 4.10 2cmlB1 LEU 1461 HB2 0.09 0.01 -0.05 -0.04 1.64 1.65 2cmlB1 LEU 1461 HB3 0.08 0.10 0.02 -0.04 1.64 1.80 2cmlB1 LEU 1461 HG 0.02 -0.04 -0.32 -0.04 1.64 1.26 2cmlB1 LEU 1461 HD13 0.08 0.01 -0.18 -0.04 0.93 0.80 2cmlB1 LEU 1461 HD23 0.01 0.00 -0.18 -0.04 0.89 0.68 2cmlB1 GLY 1462 H 0.03 0.04 0.15 -0.55 8.43 8.10 2cmlB1 GLY 1462 HA2 0.06 0.10 0.63 -0.51 4.01 4.29 2cmlB1 GLY 1462 HA3 0.01 0.00 0.35 -0.51 4.01 3.86 2cmlB1 SER 1463 H 0.08 0.17 0.20 -0.55 8.46 8.36 2cmlB1 SER 1463 HA 0.15 0.16 0.55 -0.75 4.49 4.60 2cmlB1 SER 1463 HB2 0.30 0.08 0.17 -0.04 3.95 4.46 2cmlB1 SER 1463 HB3 0.24 0.12 -0.16 -0.04 3.93 4.09 2cmlB1 TRP 1464 H 0.33 0.36 0.20 -0.55 7.97 8.31 2cmlB1 TRP 1464 HA -0.08 0.03 0.24 -0.75 4.62 4.06 2cmlB1 TRP 1464 HB2 -0.19 -0.09 0.20 -0.04 3.23 3.11 2cmlB1 TRP 1464 HB3 -0.14 0.15 0.13 -0.04 3.23 3.33 2cmlB1 TRP 1464 HD1 -1.02 -0.04 -0.07 -0.04 7.22 6.05 2cmlB1 TRP 1464 HE1 -1.92 -0.01 -0.08 -0.04 10.20 8.15 2cmlB1 TRP 1464 HE3 -0.13 -0.02 0.01 -0.04 7.59 7.42 2cmlB1 TRP 1464 HZ2 -0.18 -0.00 -0.03 -0.04 7.44 7.19 2cmlB1 TRP 1464 HZ3 -0.07 -0.02 -0.01 -0.04 7.13 6.99 2cmlB1 TRP 1464 HH2 -0.07 -0.01 -0.02 -0.04 7.19 7.05 2cmlB1 SER 1465 H -0.04 0.07 0.09 -0.55 8.46 8.04 2cmlB1 SER 1465 HA 0.02 0.27 0.40 -0.75 4.49 4.43 2cmlB1 SER 1465 HB2 0.05 0.00 0.06 -0.04 3.95 4.02 2cmlB1 SER 1465 HB3 0.04 0.05 0.13 -0.04 3.93 4.11 2cmlB1 TRP 1466 H 0.19 0.60 0.33 -0.55 7.97 8.55 2cmlB1 TRP 1466 HA -0.33 0.17 0.79 -0.75 4.62 4.50 2cmlB1 TRP 1466 HB2 0.03 0.05 0.19 -0.04 3.23 3.45 2cmlB1 TRP 1466 HB3 -0.03 -0.04 0.19 -0.04 3.23 3.32 2cmlB1 TRP 1466 HD1 0.15 0.07 0.10 -0.04 7.22 7.49 2cmlB1 TRP 1466 HE1 0.28 -0.03 0.01 -0.04 10.20 10.42 2cmlB1 TRP 1466 HE3 -0.05 0.02 -0.00 -0.04 7.59 7.52 2cmlB1 TRP 1466 HZ2 0.32 -0.03 -0.01 -0.04 7.44 7.68 2cmlB1 TRP 1466 HZ3 0.19 -0.01 -0.04 -0.04 7.13 7.24 2cmlB1 TRP 1466 HH2 0.37 -0.01 -0.03 -0.04 7.19 7.48 2cmlB1 HIS 1467 H -0.50 0.10 -0.29 -0.55 8.41 7.18 2cmlB1 HIS 1467 HA 0.09 0.12 0.23 -0.75 4.63 4.32 2cmlB1 HIS 1467 HB2 0.01 -0.11 0.09 -0.04 3.26 3.22 2cmlB1 HIS 1467 HB3 -0.01 -0.02 0.06 -0.04 3.20 3.19 2cmlB1 HIS 1467 HD2 -0.04 -0.10 -0.15 -0.04 6.97 6.64 2cmlB1 HIS 1467 HE1 -0.28 0.02 -0.01 -0.04 7.75 7.44 2cmlB1 ASP 1468 H 0.21 0.14 0.14 -0.55 8.40 8.34 2cmlB1 ASP 1468 HA 0.13 0.10 0.32 -0.75 4.63 4.42 2cmlB1 ASP 1468 HB2 0.17 0.12 0.08 -0.04 2.71 3.04 2cmlB1 ASP 1468 HB3 0.18 -0.01 0.14 -0.04 2.70 2.97 2cmlB1 GLY 1469 H 0.21 0.07 -0.02 -0.55 8.43 8.14 2cmlB1 GLY 1469 HA2 0.19 0.02 0.19 -0.51 4.01 3.90 2cmlB1 GLY 1469 HA3 0.09 0.19 0.37 -0.51 4.01 4.15 2cmlB1 ALA 1470 H 0.16 -0.02 -0.23 -0.55 8.40 7.77 2cmlB1 ALA 1470 HA 0.21 0.17 0.62 -0.75 4.34 4.59 2cmlB1 ALA 1470 HB3 0.29 -0.01 -0.20 -0.04 1.41 1.45 2cmlB1 GLU 1471 H 0.25 0.24 0.09 -0.55 8.60 8.63 2cmlB1 GLU 1471 HA 0.02 0.17 0.86 -0.75 4.29 4.59 2cmlB1 GLU 1471 HB2 -0.55 0.04 0.18 -0.04 2.09 1.72 2cmlB1 GLU 1471 HB3 -0.49 -0.08 0.01 -0.04 1.99 1.39 2cmlB1 GLU 1471 HG2 0.02 0.06 -0.08 -0.04 2.34 2.29 2cmlB1 GLU 1471 HG3 -0.30 0.05 0.01 -0.04 2.34 2.06 2cmlB1 ILE 1472 H 0.08 0.24 0.08 -0.55 8.25 8.10 2cmlB1 ILE 1472 HA 0.30 0.10 0.20 -0.75 4.18 4.03 2cmlB1 ILE 1472 HB 0.06 0.02 0.08 -0.04 1.89 2.02 2cmlB1 ILE 1472 HG12 -0.10 -0.00 -0.04 -0.04 1.49 1.30 2cmlB1 ILE 1472 HG13 -0.02 0.03 -0.08 -0.04 1.21 1.10 2cmlB1 ILE 1472 HG23 0.03 0.01 -0.08 -0.04 0.93 0.85 2cmlB1 ILE 1472 HD13 -0.24 0.01 -0.04 -0.04 0.88 0.56 2cmlB1 ILE 1473 H -0.03 0.06 -0.26 -0.55 8.25 7.47 2cmlB1 ILE 1473 HA 0.05 0.09 0.36 -0.75 4.18 3.93 2cmlB1 ILE 1473 HB -0.05 -0.03 0.08 -0.04 1.89 1.85 2cmlB1 ILE 1473 HG12 0.00 0.03 -0.03 -0.04 1.49 1.45 2cmlB1 ILE 1473 HG13 0.03 0.02 0.10 -0.04 1.21 1.32 2cmlB1 ILE 1473 HG23 -0.25 0.00 -0.11 -0.04 0.93 0.53 2cmlB1 ILE 1473 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 2cmlB1 TYR 1474 H -0.06 0.22 -0.30 -0.55 8.29 7.60 2cmlB1 TYR 1474 HA -0.02 0.07 0.49 -0.75 4.56 4.35 2cmlB1 TYR 1474 HB2 -0.06 0.14 0.10 -0.04 3.06 3.20 2cmlB1 TYR 1474 HB3 -0.23 0.05 0.07 -0.04 2.98 2.83 2cmlB1 TYR 1474 HD2 0.00 0.01 0.02 -0.04 7.15 7.13 2cmlB1 TYR 1474 HE2 0.01 0.01 0.00 -0.04 6.85 6.83 2cmlB1 PHE 1475 H 0.41 0.38 -0.40 -0.55 8.34 8.19 2cmlB1 PHE 1475 HA 0.18 0.20 0.71 -0.75 4.62 4.96 2cmlB1 PHE 1475 HB2 0.26 0.02 -0.00 -0.04 3.15 3.39 2cmlB1 PHE 1475 HB3 0.44 -0.01 0.07 -0.04 3.06 3.52 2cmlB1 PHE 1475 HD2 0.25 0.04 -0.07 -0.04 7.28 7.46 2cmlB1 PHE 1475 HE2 0.04 -0.04 -0.21 -0.04 7.38 7.14 2cmlB1 PHE 1475 HZ 0.04 0.18 -0.12 -0.04 7.32 7.37 2cmlB1 GLU 1476 H 0.20 0.18 -0.18 -0.55 8.60 8.25 2cmlB1 GLU 1476 HA 0.11 0.20 0.62 -0.75 4.29 4.46 2cmlB1 GLU 1476 HB2 0.07 0.07 0.12 -0.04 2.09 2.31 2cmlB1 GLU 1476 HB3 0.05 -0.02 0.09 -0.04 1.99 2.08 2cmlB1 GLU 1476 HG2 0.04 0.17 -0.04 -0.04 2.34 2.47 2cmlB1 GLU 1476 HG3 0.11 0.11 -0.02 -0.04 2.34 2.50