============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 11 1.040 -1.666 50.607 21.192 -99.200 -91.000 TRP6 11 1.020 -3.706 51.800 21.007 -99.200 -91.000 PHE 15 1.000 -0.600 46.018 30.678 -99.200 -91.000 TYR 16 0.840 -2.187 41.431 29.049 -99.200 -91.000 PHE 17 1.000 8.584 41.636 25.953 -99.200 -91.000 HIS 18 0.900 6.049 46.956 31.825 -99.200 -91.000 PHE 24 1.000 11.812 34.460 34.188 -99.200 -91.000 TYR 29 0.840 10.012 32.198 38.442 -99.200 -91.000 PHE 32 1.000 7.126 33.792 31.825 -99.200 -91.000 HIS 51 0.900 4.245 47.335 14.580 -99.200 -91.000 PHE 73 1.000 9.374 8.961 24.508 -99.200 -91.000 PHE 96 1.000 16.327 40.525 20.366 -99.200 -91.000 PHE 124 1.000 22.667 10.823 38.299 -99.200 -91.000 HIS 134 0.900 23.834 20.711 23.594 -99.200 -91.000 HIS 150 0.900 22.510 13.969 42.790 -99.200 -91.000 PHE 156 1.000 22.189 25.199 38.562 -99.200 -91.000 TYR 158 0.840 16.115 26.339 36.365 -99.200 -91.000 PHE 161 1.000 19.864 28.964 33.651 -99.200 -91.000 PHE 168 1.000 22.111 37.405 26.479 -99.200 -91.000 HIS 172 0.900 21.488 42.055 24.137 -99.200 -91.000 TYR 179 0.840 -1.567 54.497 24.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h6pB1 GLU 1045 HA -0.02 0.08 0.15 -0.75 4.29 3.75 1h6pB1 GLU 1045 HB2 -0.02 -0.08 0.19 -0.04 2.09 2.14 1h6pB1 GLU 1045 HB3 -0.02 0.10 0.09 -0.04 1.99 2.13 1h6pB1 GLU 1045 HG2 -0.03 0.10 0.01 -0.04 2.34 2.38 1h6pB1 GLU 1045 HG3 -0.04 -0.30 -0.18 -0.04 2.34 1.78 1h6pB1 ALA 1046 H -0.03 0.15 0.13 -0.55 8.40 8.10 1h6pB1 ALA 1046 HA -0.04 0.13 0.46 -0.75 4.34 4.14 1h6pB1 ALA 1046 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1h6pB1 ARG 1047 H -0.04 0.11 -0.01 -0.55 8.46 7.97 1h6pB1 ARG 1047 HA -0.08 0.07 0.35 -0.75 4.34 3.93 1h6pB1 LEU 1048 H -0.07 0.13 -0.46 -0.55 8.37 7.43 1h6pB1 LEU 1048 HA -0.14 0.01 0.40 -0.75 4.35 3.87 1h6pB1 LEU 1048 HB2 -0.05 0.33 0.11 -0.04 1.64 1.98 1h6pB1 LEU 1048 HB3 -0.06 -0.03 -0.01 -0.04 1.64 1.49 1h6pB1 LEU 1048 HG -0.05 -0.10 0.00 -0.04 1.64 1.46 1h6pB1 LEU 1048 HD13 -0.02 0.08 0.02 -0.04 0.93 0.97 1h6pB1 LEU 1048 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1h6pB1 GLU 1049 H -0.07 0.59 -0.02 -0.55 8.60 8.56 1h6pB1 GLU 1049 HA -0.07 -0.01 0.43 -0.75 4.29 3.89 1h6pB1 GLU 1049 HB2 -0.04 0.08 0.17 -0.04 2.09 2.26 1h6pB1 GLU 1049 HB3 -0.05 0.08 0.15 -0.04 1.99 2.13 1h6pB1 GLU 1049 HG2 -0.03 -0.07 0.05 -0.04 2.34 2.24 1h6pB1 GLU 1049 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 1h6pB1 GLU 1050 H -0.10 0.57 -0.16 -0.55 8.60 8.37 1h6pB1 GLU 1050 HA -0.11 0.23 0.40 -0.75 4.29 4.06 1h6pB1 GLU 1050 HB2 -0.11 0.06 0.07 -0.04 2.09 2.06 1h6pB1 GLU 1050 HB3 -0.14 -0.12 -0.22 -0.04 1.99 1.48 1h6pB1 GLU 1050 HG2 -0.08 0.01 -0.51 -0.04 2.34 1.73 1h6pB1 GLU 1050 HG3 -0.07 0.05 -0.07 -0.04 2.34 2.21 1h6pB1 ALA 1051 H -0.25 0.52 -0.22 -0.55 8.40 7.90 1h6pB1 ALA 1051 HA -0.46 -0.03 0.46 -0.75 4.34 3.55 1h6pB1 ALA 1051 HB3 -0.56 0.04 0.13 -0.04 1.41 0.98 1h6pB1 VAL 1052 H -0.34 0.59 -0.03 -0.55 8.24 7.90 1h6pB1 VAL 1052 HA -0.23 -0.03 0.46 -0.75 4.13 3.57 1h6pB1 VAL 1052 HB -0.06 0.14 0.17 -0.04 2.12 2.33 1h6pB1 VAL 1052 HG13 0.16 -0.02 -0.06 -0.04 0.97 1.01 1h6pB1 VAL 1052 HG23 -0.06 0.05 0.05 -0.04 0.95 0.95 1h6pB1 ASN 1053 H -0.11 0.79 -0.05 -0.55 8.53 8.61 1h6pB1 ASN 1053 HA 0.04 -0.02 0.39 -0.75 4.76 4.42 1h6pB1 ASN 1053 HB2 -0.08 0.09 0.21 -0.04 2.88 3.06 1h6pB1 ASN 1053 HB3 -0.02 -0.02 -0.03 -0.04 2.79 2.68 1h6pB1 ASN 1053 HD21 -0.03 -0.15 -0.07 -0.04 7.03 6.75 1h6pB1 ASN 1053 HD22 -0.05 0.53 -0.01 -0.04 7.74 8.17 1h6pB1 ARG 1054 H -0.16 0.53 -0.23 -0.55 8.46 8.05 1h6pB1 ARG 1054 HA -0.02 0.00 0.49 -0.75 4.34 4.06 1h6pB1 ARG 1054 HB2 -0.28 0.24 0.23 -0.04 1.90 2.05 1h6pB1 ARG 1054 HB3 -0.11 -0.07 0.04 -0.04 1.80 1.62 1h6pB1 ARG 1054 HG2 -0.24 -0.05 0.12 -0.04 1.67 1.47 1h6pB1 ARG 1054 HG3 -0.25 0.13 0.16 -0.04 1.67 1.66 1h6pB1 ARG 1054 HD2 -0.93 0.01 0.07 -0.04 3.22 2.33 1h6pB1 ARG 1054 HD3 -1.20 -0.10 0.15 -0.04 3.22 2.03 1h6pB1 TRP 1055 H 0.03 0.50 -0.10 -0.55 7.97 7.85 1h6pB1 TRP 1055 HA 0.09 -0.07 0.41 -0.75 4.62 4.31 1h6pB1 TRP 1055 HB2 0.07 0.21 0.25 -0.04 3.23 3.72 1h6pB1 TRP 1055 HB3 0.12 -0.12 0.01 -0.04 3.23 3.20 1h6pB1 TRP 1055 HD1 0.04 -0.07 0.01 -0.04 7.22 7.16 1h6pB1 TRP 1055 HE1 -0.22 -0.01 0.01 -0.04 10.20 9.94 1h6pB1 TRP 1055 HE3 0.09 0.01 0.01 -0.04 7.59 7.66 1h6pB1 TRP 1055 HZ2 -0.31 -0.00 -0.02 -0.04 7.44 7.07 1h6pB1 TRP 1055 HZ3 0.09 0.02 -0.03 -0.04 7.13 7.16 1h6pB1 TRP 1055 HH2 0.00 0.01 -0.03 -0.04 7.19 7.13 1h6pB1 VAL 1056 H 0.27 0.80 -0.03 -0.55 8.24 8.74 1h6pB1 VAL 1056 HA 0.22 -0.05 0.42 -0.75 4.13 3.97 1h6pB1 VAL 1056 HB 0.19 0.14 0.16 -0.04 2.12 2.57 1h6pB1 VAL 1056 HG13 0.41 -0.01 -0.10 -0.04 0.97 1.22 1h6pB1 VAL 1056 HG23 0.19 0.04 0.01 -0.04 0.95 1.15 1h6pB1 LEU 1057 H 0.19 0.70 -0.10 -0.55 8.37 8.61 1h6pB1 LEU 1057 HA 0.25 0.01 0.38 -0.75 4.35 4.24 1h6pB1 LEU 1057 HB2 0.10 0.16 0.13 -0.04 1.64 1.99 1h6pB1 LEU 1057 HB3 0.10 0.02 0.16 -0.04 1.64 1.87 1h6pB1 LEU 1057 HG 0.07 -0.06 -0.13 -0.04 1.64 1.48 1h6pB1 LEU 1057 HD13 0.08 0.00 -0.00 -0.04 0.93 0.97 1h6pB1 LEU 1057 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1h6pB1 LYS 1058 H 0.21 0.64 -0.08 -0.55 8.42 8.64 1h6pB1 LYS 1058 HA 0.24 0.03 0.45 -0.75 4.32 4.28 1h6pB1 LYS 1058 HB2 0.24 0.09 0.19 -0.04 1.87 2.35 1h6pB1 LYS 1058 HB3 0.22 -0.07 0.04 -0.04 1.79 1.94 1h6pB1 LYS 1058 HG2 0.14 -0.02 0.03 -0.04 1.46 1.56 1h6pB1 LYS 1058 HG3 0.13 0.03 0.08 -0.04 1.46 1.66 1h6pB1 LYS 1058 HD2 0.23 0.04 -0.08 -0.04 1.69 1.85 1h6pB1 LYS 1058 HD3 0.19 -0.04 -0.01 -0.04 1.68 1.78 1h6pB1 LYS 1058 HE2 0.15 -0.02 -0.03 -0.04 2.99 3.06 1h6pB1 LYS 1058 HE3 0.13 -0.01 -0.00 -0.04 2.99 3.07 1h6pB1 PHE 1059 H 0.29 0.58 -0.17 -0.55 8.34 8.49 1h6pB1 PHE 1059 HA -0.01 -0.04 0.50 -0.75 4.62 4.32 1h6pB1 PHE 1059 HB2 -0.10 -0.13 0.12 -0.04 3.15 3.00 1h6pB1 PHE 1059 HB3 -0.22 0.20 0.22 -0.04 3.06 3.21 1h6pB1 PHE 1059 HD2 -0.79 -0.05 -0.04 -0.04 7.28 6.35 1h6pB1 PHE 1059 HE2 -0.27 0.02 -0.06 -0.04 7.38 7.02 1h6pB1 PHE 1059 HZ -0.10 0.04 -0.06 -0.04 7.32 7.16 1h6pB1 TYR 1060 H 0.19 0.66 0.02 -0.55 8.29 8.60 1h6pB1 TYR 1060 HA -0.15 -0.03 0.43 -0.75 4.56 4.05 1h6pB1 TYR 1060 HB2 0.13 0.14 0.14 -0.04 3.06 3.42 1h6pB1 TYR 1060 HB3 0.06 -0.00 0.03 -0.04 2.98 3.03 1h6pB1 TYR 1060 HD2 0.12 0.05 -0.01 -0.04 7.15 7.27 1h6pB1 TYR 1060 HE2 0.18 -0.01 -0.02 -0.04 6.85 6.96 1h6pB1 PHE 1061 H 0.31 0.53 -0.29 -0.55 8.34 8.33 1h6pB1 PHE 1061 HA 0.07 0.00 0.38 -0.75 4.62 4.32 1h6pB1 PHE 1061 HB2 0.09 0.05 0.09 -0.04 3.15 3.35 1h6pB1 PHE 1061 HB3 0.09 0.12 0.19 -0.04 3.06 3.42 1h6pB1 PHE 1061 HD2 0.08 0.01 0.01 -0.04 7.28 7.33 1h6pB1 PHE 1061 HE2 0.06 -0.01 -0.01 -0.04 7.38 7.38 1h6pB1 PHE 1061 HZ 0.05 0.03 -0.03 -0.04 7.32 7.33 1h6pB1 HIS 1062 H 0.15 0.49 -0.16 -0.55 8.41 8.35 1h6pB1 HIS 1062 HA -0.28 0.03 0.44 -0.75 4.63 4.07 1h6pB1 HIS 1062 HB2 -0.03 0.04 0.21 -0.04 3.26 3.44 1h6pB1 HIS 1062 HB3 -0.25 0.18 0.30 -0.04 3.20 3.39 1h6pB1 HIS 1062 HD2 -0.03 0.12 0.06 -0.04 6.97 7.07 1h6pB1 HIS 1062 HE1 -0.07 -0.01 -0.04 -0.04 7.75 7.57 1h6pB1 GLU 1063 H -0.23 0.53 -0.06 -0.55 8.60 8.29 1h6pB1 GLU 1063 HA -0.11 0.03 0.46 -0.75 4.29 3.92 1h6pB1 GLU 1063 HB2 -0.17 0.06 0.11 -0.04 2.09 2.05 1h6pB1 GLU 1063 HB3 -0.07 -0.05 0.02 -0.04 1.99 1.85 1h6pB1 GLU 1063 HG2 -1.20 0.12 0.01 -0.04 2.34 1.23 1h6pB1 GLU 1063 HG3 -0.56 -0.02 -0.03 -0.04 2.34 1.69 1h6pB1 ALA 1064 H -0.03 0.67 -0.21 -0.55 8.40 8.28 1h6pB1 ALA 1064 HA 0.12 -0.02 0.46 -0.75 4.34 4.14 1h6pB1 ALA 1064 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 1h6pB1 LEU 1065 H -0.22 0.58 -0.10 -0.55 8.37 8.09 1h6pB1 LEU 1065 HA -0.09 -0.00 0.42 -0.75 4.35 3.92 1h6pB1 LEU 1065 HB2 -0.42 0.18 0.17 -0.04 1.64 1.53 1h6pB1 LEU 1065 HB3 -0.27 -0.04 0.02 -0.04 1.64 1.31 1h6pB1 LEU 1065 HG -0.92 0.18 0.06 -0.04 1.64 0.91 1h6pB1 LEU 1065 HD13 -0.56 -0.01 -0.03 -0.04 0.93 0.29 1h6pB1 LEU 1065 HD23 -0.24 -0.03 -0.03 -0.04 0.89 0.55 1h6pB1 ARG 1066 H -0.20 0.41 -0.30 -0.55 8.46 7.82 1h6pB1 ARG 1066 HA -0.12 0.03 0.36 -0.75 4.34 3.85 1h6pB1 ARG 1066 HB2 -0.24 0.13 0.13 -0.04 1.90 1.88 1h6pB1 ARG 1066 HB3 -0.08 0.11 0.12 -0.04 1.80 1.91 1h6pB1 ARG 1066 HG2 -0.05 -0.03 -0.08 -0.04 1.67 1.46 1h6pB1 ARG 1066 HG3 -0.09 -0.01 0.03 -0.04 1.67 1.55 1h6pB1 ARG 1066 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.14 1h6pB1 ARG 1066 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1h6pB1 ALA 1067 H 0.00 0.54 -0.16 -0.55 8.40 8.24 1h6pB1 ALA 1067 HA -0.05 0.01 0.39 -0.75 4.34 3.94 1h6pB1 ALA 1067 HB3 0.08 0.05 0.05 -0.04 1.41 1.55 1h6pB1 PHE 1068 H 0.17 0.65 -0.21 -0.55 8.34 8.39 1h6pB1 PHE 1068 HA -0.31 -0.06 0.29 -0.75 4.62 3.78 1h6pB1 PHE 1068 HB2 -0.20 0.11 0.09 -0.04 3.15 3.11 1h6pB1 PHE 1068 HB3 -0.15 0.10 0.08 -0.04 3.06 3.05 1h6pB1 PHE 1068 HD2 -0.79 0.02 -0.18 -0.04 7.28 6.29 1h6pB1 PHE 1068 HE2 -0.28 0.05 -0.14 -0.04 7.38 6.98 1h6pB1 PHE 1068 HZ -0.18 -0.03 -0.06 -0.04 7.32 7.00 1h6pB1 ARG 1069 H 0.04 0.69 -0.12 -0.55 8.46 8.51 1h6pB1 ARG 1069 HA 0.03 -0.01 0.38 -0.75 4.34 3.99 1h6pB1 ARG 1069 HB2 -0.04 0.13 0.13 -0.04 1.90 2.07 1h6pB1 ARG 1069 HB3 -0.06 0.08 0.09 -0.04 1.80 1.87 1h6pB1 ARG 1069 HG2 -0.04 -0.02 -0.05 -0.04 1.67 1.51 1h6pB1 ARG 1069 HG3 -0.03 -0.04 0.04 -0.04 1.67 1.60 1h6pB1 ARG 1069 HD2 -0.06 -0.01 -0.04 -0.04 3.22 3.07 1h6pB1 ARG 1069 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.07 1h6pB1 GLY 1070 H -0.10 0.49 -0.30 -0.55 8.43 7.98 1h6pB1 GLY 1070 HA2 -0.09 0.09 0.56 -0.51 4.01 4.05 1h6pB1 GLY 1070 HA3 -0.10 -0.02 0.32 -0.51 4.01 3.70 1h6pB1 SER 1071 H -0.32 0.49 -0.79 -0.55 8.46 7.29 1h6pB1 SER 1071 HA -1.09 0.05 0.32 -0.75 4.49 3.01 1h6pB1 SER 1071 HB2 -0.16 0.16 -0.03 -0.04 3.95 3.88 1h6pB1 SER 1071 HB3 -0.14 -0.12 0.22 -0.04 3.93 3.86 1h6pB1 ARG 1072 H -0.40 0.92 -0.20 -0.55 8.46 8.22 1h6pB1 ARG 1072 HA -0.19 0.14 0.79 -0.75 4.34 4.33 1h6pB1 ARG 1072 HB2 -0.11 0.04 0.19 -0.04 1.90 1.98 1h6pB1 ARG 1072 HB3 -0.06 -0.19 0.17 -0.04 1.80 1.68 1h6pB1 ARG 1072 HG2 -0.08 0.01 -0.01 -0.04 1.67 1.54 1h6pB1 ARG 1072 HG3 -0.12 0.23 -0.14 -0.04 1.67 1.59 1h6pB1 ARG 1072 HD2 -0.03 -0.08 0.02 -0.04 3.22 3.09 1h6pB1 ARG 1072 HD3 -0.04 0.03 0.00 -0.04 3.22 3.17 1h6pB1 TYR 1073 H -0.49 0.41 -0.29 -0.55 8.29 7.36 1h6pB1 TYR 1073 HA 0.03 0.05 0.26 -0.75 4.56 4.15 1h6pB1 TYR 1073 HB2 -0.04 0.03 0.03 -0.04 3.06 3.04 1h6pB1 TYR 1073 HB3 -0.01 0.05 0.03 -0.04 2.98 3.00 1h6pB1 TYR 1073 HD2 -0.36 -0.00 0.00 -0.04 7.15 6.75 1h6pB1 TYR 1073 HE2 -1.11 0.02 0.03 -0.04 6.85 5.74 1h6pB1 GLY 1074 H 0.07 0.14 -0.24 -0.55 8.43 7.85 1h6pB1 GLY 1074 HA2 0.10 0.12 0.44 -0.51 4.01 4.15 1h6pB1 GLY 1074 HA3 0.06 0.09 0.27 -0.51 4.01 3.91 1h6pB1 ASP 1075 H 0.04 0.19 -0.20 -0.55 8.40 7.89 1h6pB1 ASP 1075 HA 0.04 0.05 0.43 -0.75 4.63 4.40 1h6pB1 ASP 1075 HB2 0.03 0.16 0.13 -0.04 2.71 2.98 1h6pB1 ASP 1075 HB3 0.04 -0.00 0.03 -0.04 2.70 2.72 1h6pB1 PHE 1076 H 0.20 0.43 -0.19 -0.55 8.34 8.23 1h6pB1 PHE 1076 HA 0.06 0.01 0.39 -0.75 4.62 4.34 1h6pB1 PHE 1076 HB2 0.11 -0.01 -0.06 -0.04 3.15 3.14 1h6pB1 PHE 1076 HB3 0.13 0.07 0.07 -0.04 3.06 3.29 1h6pB1 PHE 1076 HD2 0.18 0.10 -0.10 -0.04 7.28 7.42 1h6pB1 PHE 1076 HE2 0.12 0.00 -0.13 -0.04 7.38 7.33 1h6pB1 PHE 1076 HZ 0.10 0.04 -0.20 -0.04 7.32 7.22 1h6pB1 ARG 1077 H 0.21 0.56 -0.23 -0.55 8.46 8.46 1h6pB1 ARG 1077 HA -0.10 0.03 0.43 -0.75 4.34 3.95 1h6pB1 ARG 1077 HB2 0.09 0.10 0.18 -0.04 1.90 2.22 1h6pB1 ARG 1077 HB3 0.05 -0.04 0.01 -0.04 1.80 1.79 1h6pB1 ARG 1077 HG2 0.27 -0.04 -0.00 -0.04 1.67 1.85 1h6pB1 ARG 1077 HG3 0.30 0.30 0.08 -0.04 1.67 2.30 1h6pB1 ARG 1077 HD2 0.09 -0.02 -0.02 -0.04 3.22 3.23 1h6pB1 ARG 1077 HD3 0.13 0.01 -0.06 -0.04 3.22 3.26 1h6pB1 GLN 1078 H 0.01 0.49 -0.12 -0.55 8.47 8.31 1h6pB1 GLN 1078 HA -0.03 0.03 0.40 -0.75 4.36 4.01 1h6pB1 GLN 1078 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 1h6pB1 GLN 1078 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 1h6pB1 GLN 1078 HG2 0.01 -0.04 0.03 -0.04 2.40 2.35 1h6pB1 GLN 1078 HG3 0.02 0.36 0.12 -0.04 2.39 2.85 1h6pB1 GLN 1078 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1h6pB1 GLN 1078 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1h6pB1 ILE 1079 H -0.05 0.69 -0.10 -0.55 8.25 8.24 1h6pB1 ILE 1079 HA -0.10 0.00 0.45 -0.75 4.18 3.77 1h6pB1 ILE 1079 HB -0.05 0.08 0.11 -0.04 1.89 2.00 1h6pB1 ILE 1079 HG12 0.10 -0.06 -0.00 -0.04 1.49 1.48 1h6pB1 ILE 1079 HG13 0.03 0.20 0.08 -0.04 1.21 1.48 1h6pB1 ILE 1079 HG23 0.12 -0.02 -0.06 -0.04 0.93 0.92 1h6pB1 ILE 1079 HD13 0.08 -0.04 -0.19 -0.04 0.88 0.69 1h6pB1 ARG 1080 H -0.27 0.58 -0.25 -0.55 8.46 7.97 1h6pB1 ARG 1080 HA -0.15 -0.02 0.43 -0.75 4.34 3.85 1h6pB1 ARG 1080 HB2 -0.82 0.08 0.12 -0.04 1.90 1.24 1h6pB1 ARG 1080 HB3 -0.33 0.14 0.16 -0.04 1.80 1.72 1h6pB1 ARG 1080 HG2 -0.11 -0.07 0.02 -0.04 1.67 1.46 1h6pB1 ARG 1080 HG3 -0.21 0.01 -0.03 -0.04 1.67 1.40 1h6pB1 ARG 1080 HD2 -0.06 -0.08 -0.35 -0.04 3.22 2.68 1h6pB1 ARG 1080 HD3 -0.01 -0.01 -0.10 -0.04 3.22 3.06 1h6pB1 ASP 1081 H -0.11 0.47 -0.24 -0.55 8.40 7.98 1h6pB1 ASP 1081 HA -0.05 0.04 0.46 -0.75 4.63 4.32 1h6pB1 ASP 1081 HB2 -0.06 0.14 0.13 -0.04 2.71 2.89 1h6pB1 ASP 1081 HB3 -0.04 -0.06 0.03 -0.04 2.70 2.59 1h6pB1 ILE 1082 H -0.12 0.39 -0.29 -0.55 8.25 7.68 1h6pB1 ILE 1082 HA -0.11 0.04 0.44 -0.75 4.18 3.80 1h6pB1 ILE 1082 HB -0.33 0.20 0.18 -0.04 1.89 1.90 1h6pB1 ILE 1082 HG12 -0.16 -0.05 0.02 -0.04 1.49 1.27 1h6pB1 ILE 1082 HG13 -0.14 0.25 0.11 -0.04 1.21 1.39 1h6pB1 ILE 1082 HG23 -0.45 -0.02 -0.11 -0.04 0.93 0.30 1h6pB1 ILE 1082 HD13 -0.28 -0.03 -0.02 -0.04 0.88 0.51 1h6pB1 MET 1083 H -0.09 0.47 -0.14 -0.55 8.47 8.16 1h6pB1 MET 1083 HA 0.02 -0.01 0.39 -0.75 4.52 4.16 1h6pB1 MET 1083 HB2 -0.00 0.14 0.11 -0.04 2.15 2.36 1h6pB1 MET 1083 HB3 0.05 -0.04 0.01 -0.04 2.03 2.01 1h6pB1 MET 1083 HG2 0.16 -0.06 0.01 -0.04 2.63 2.69 1h6pB1 MET 1083 HG3 0.02 0.26 0.07 -0.04 2.56 2.87 1h6pB1 MET 1083 HE3 0.24 0.03 -0.03 -0.04 2.10 2.30 1h6pB1 GLN 1084 H -0.04 0.45 -0.35 -0.55 8.47 7.98 1h6pB1 GLN 1084 HA -0.00 0.01 0.37 -0.75 4.36 3.98 1h6pB1 GLN 1084 HB2 -0.02 0.12 0.12 -0.04 2.15 2.33 1h6pB1 GLN 1084 HB3 -0.02 0.13 0.13 -0.04 2.02 2.22 1h6pB1 GLN 1084 HG2 -0.01 -0.01 -0.10 -0.04 2.40 2.25 1h6pB1 GLN 1084 HG3 0.00 -0.03 0.03 -0.04 2.39 2.34 1h6pB1 GLN 1084 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1h6pB1 GLN 1084 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.60 1h6pB1 ALA 1085 H -0.03 0.44 -0.26 -0.55 8.40 8.01 1h6pB1 ALA 1085 HA -0.01 0.03 0.44 -0.75 4.34 4.04 1h6pB1 ALA 1085 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 1h6pB1 LEU 1086 H -0.01 0.43 -0.21 -0.55 8.37 8.03 1h6pB1 LEU 1086 HA 0.01 0.02 0.48 -0.75 4.35 4.10 1h6pB1 LEU 1086 HB2 0.03 -0.01 0.07 -0.04 1.64 1.68 1h6pB1 LEU 1086 HB3 0.03 0.08 0.11 -0.04 1.64 1.83 1h6pB1 LEU 1086 HG 0.03 0.02 -0.18 -0.04 1.64 1.48 1h6pB1 LEU 1086 HD13 0.02 -0.03 0.09 -0.04 0.93 0.97 1h6pB1 LEU 1086 HD23 0.11 0.02 0.01 -0.04 0.89 1.00 1h6pB1 LEU 1087 H 0.00 0.42 -0.33 -0.55 8.37 7.92 1h6pB1 LEU 1087 HA 0.00 0.00 0.31 -0.75 4.35 3.91 1h6pB1 LEU 1087 HB2 0.00 0.19 0.06 -0.04 1.64 1.85 1h6pB1 LEU 1087 HB3 0.00 -0.07 0.03 -0.04 1.64 1.56 1h6pB1 LEU 1087 HG 0.01 0.44 0.09 -0.04 1.64 2.14 1h6pB1 LEU 1087 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.82 1h6pB1 LEU 1087 HD23 0.01 -0.04 -0.05 -0.04 0.89 0.76 1h6pB1 VAL 1088 H -0.00 0.27 -0.51 -0.55 8.24 7.46 1h6pB1 VAL 1088 HA -0.00 0.06 0.53 -0.75 4.13 3.96 1h6pB1 VAL 1088 HB -0.00 -0.08 0.07 -0.04 2.12 2.06 1h6pB1 VAL 1088 HG13 -0.00 0.01 0.01 -0.04 0.97 0.94 1h6pB1 VAL 1088 HG23 -0.00 0.08 -0.06 -0.04 0.95 0.92 1h6pB1 ARG 1089 H -0.00 0.34 -0.26 -0.55 8.46 7.98 1h6pB1 ARG 1089 HA -0.01 0.04 0.51 -0.75 4.34 4.13 1h6pB1 ARG 1089 HB2 -0.01 0.13 0.05 -0.04 1.90 2.04 1h6pB1 ARG 1089 HB3 -0.01 -0.03 0.08 -0.04 1.80 1.80 1h6pB1 ARG 1089 HG2 -0.00 0.05 0.07 -0.04 1.67 1.75 1h6pB1 ARG 1089 HG3 0.00 -0.07 0.04 -0.04 1.67 1.60 1h6pB1 ARG 1089 HD2 -0.01 0.01 -0.12 -0.04 3.22 3.07 1h6pB1 ARG 1089 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 1h6pB1 PRO 1090 HA -0.03 0.06 0.54 -0.51 4.44 4.50 1h6pB1 PRO 1090 HB2 -0.04 -0.02 0.03 -0.04 2.28 2.21 1h6pB1 PRO 1090 HB3 -0.03 0.02 0.12 -0.04 2.02 2.10 1h6pB1 PRO 1090 HG2 -0.04 -0.02 0.10 -0.04 2.03 2.03 1h6pB1 PRO 1090 HG3 -0.03 -0.01 0.09 -0.04 2.03 2.04 1h6pB1 PRO 1090 HD2 -0.02 0.05 0.21 -0.04 3.68 3.89 1h6pB1 PRO 1090 HD3 -0.02 0.15 0.18 -0.04 3.65 3.92 1h6pB1 LEU 1091 H -0.04 0.12 0.17 -0.55 8.37 8.08 1h6pB1 LEU 1091 HA -0.08 0.22 0.83 -0.75 4.35 4.56 1h6pB1 LEU 1091 HB2 -0.04 0.03 -0.09 -0.04 1.64 1.50 1h6pB1 LEU 1091 HB3 -0.07 -0.19 0.04 -0.04 1.64 1.38 1h6pB1 LEU 1091 HG -0.02 0.33 -0.38 -0.04 1.64 1.53 1h6pB1 LEU 1091 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.76 1h6pB1 LEU 1091 HD23 -0.02 -0.00 -0.20 -0.04 0.89 0.62 1h6pB1 GLY 1092 H -0.19 0.17 0.06 -0.55 8.43 7.92 1h6pB1 GLY 1092 HA2 -0.12 0.09 0.53 -0.51 4.01 4.00 1h6pB1 GLY 1092 HA3 -0.44 -0.02 0.39 -0.51 4.01 3.43 1h6pB1 LYS 1093 H -0.02 0.54 0.24 -0.55 8.42 8.63 1h6pB1 LYS 1093 HA -0.00 0.07 0.25 -0.75 4.32 3.88 1h6pB1 GLU 1094 H 0.04 0.02 -0.05 -0.55 8.60 8.06 1h6pB1 GLU 1094 HA 0.00 0.11 0.44 -0.75 4.29 4.09 1h6pB1 HIS 1095 H 0.22 0.10 -0.28 -0.55 8.41 7.90 1h6pB1 HIS 1095 HA -0.03 -0.02 0.33 -0.75 4.63 4.16 1h6pB1 HIS 1095 HB2 -0.03 0.47 0.20 -0.04 3.26 3.86 1h6pB1 HIS 1095 HB3 -0.03 -0.18 0.05 -0.04 3.20 2.99 1h6pB1 HIS 1095 HD2 0.00 -0.00 0.05 -0.04 6.97 6.98 1h6pB1 HIS 1095 HE1 -0.04 0.02 0.02 -0.04 7.75 7.71 1h6pB1 THR 1096 H -0.06 0.14 0.17 -0.55 8.28 7.98 1h6pB1 THR 1096 HA -0.08 0.18 0.53 -0.75 4.39 4.26 1h6pB1 VAL 1097 H 0.06 0.16 -1.18 -0.55 8.24 6.73 1h6pB1 VAL 1097 HA -0.05 0.03 0.37 -0.75 4.13 3.73 1h6pB1 VAL 1097 HB 0.01 0.19 -0.06 -0.04 2.12 2.22 1h6pB1 VAL 1097 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 1h6pB1 VAL 1097 HG23 0.03 -0.04 -0.01 -0.04 0.95 0.89 1h6pB1 SER 1098 H -0.04 0.38 -0.23 -0.55 8.46 8.03 1h6pB1 SER 1098 HA -0.03 0.07 0.36 -0.75 4.49 4.13 1h6pB1 SER 1098 HB2 -0.03 0.00 0.00 -0.04 3.95 3.89 1h6pB1 SER 1098 HB3 -0.02 0.10 0.08 -0.04 3.93 4.04 1h6pB1 ARG 1099 H -0.13 0.23 -0.20 -0.55 8.46 7.81 1h6pB1 ARG 1099 HA -0.07 0.07 0.42 -0.75 4.34 4.01 1h6pB1 ARG 1099 HB2 -0.19 0.03 0.14 -0.04 1.90 1.83 1h6pB1 ARG 1099 HB3 -0.73 0.05 0.05 -0.04 1.80 1.14 1h6pB1 ARG 1099 HG2 -0.53 0.04 0.02 -0.04 1.67 1.16 1h6pB1 ARG 1099 HG3 -0.25 -0.08 0.15 -0.04 1.67 1.45 1h6pB1 ARG 1099 HD2 -0.29 -0.03 0.08 -0.04 3.22 2.94 1h6pB1 ARG 1099 HD3 -0.31 -0.02 0.09 -0.04 3.22 2.93 1h6pB1 LEU 1100 H -0.15 0.33 -0.13 -0.55 8.37 7.87 1h6pB1 LEU 1100 HA -0.50 0.02 0.38 -0.75 4.35 3.50 1h6pB1 LEU 1100 HB2 -0.55 -0.02 0.11 -0.04 1.64 1.14 1h6pB1 LEU 1100 HB3 -0.27 0.15 0.18 -0.04 1.64 1.65 1h6pB1 LEU 1100 HG -1.84 -0.04 -0.00 -0.04 1.64 -0.29 1h6pB1 LEU 1100 HD13 -0.18 -0.01 -0.06 -0.04 0.93 0.63 1h6pB1 LEU 1100 HD23 -0.15 0.01 -0.30 -0.04 0.89 0.41 1h6pB1 LEU 1101 H -0.08 0.43 -0.36 -0.55 8.37 7.82 1h6pB1 LEU 1101 HA -0.01 0.01 0.48 -0.75 4.35 4.08 1h6pB1 LEU 1101 HB2 -0.01 0.10 0.12 -0.04 1.64 1.81 1h6pB1 LEU 1101 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.57 1h6pB1 LEU 1101 HG -0.05 0.31 -0.01 -0.04 1.64 1.85 1h6pB1 LEU 1101 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1h6pB1 LEU 1101 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 1h6pB1 ARG 1102 H 0.06 0.54 -0.10 -0.55 8.46 8.41 1h6pB1 ARG 1102 HA 0.07 0.02 0.43 -0.75 4.34 4.10 1h6pB1 ARG 1102 HB2 0.24 0.17 0.20 -0.04 1.90 2.47 1h6pB1 ARG 1102 HB3 0.13 -0.06 -0.05 -0.04 1.80 1.79 1h6pB1 ARG 1102 HG2 0.08 0.12 0.04 -0.04 1.67 1.86 1h6pB1 ARG 1102 HG3 0.14 0.00 -0.07 -0.04 1.67 1.70 1h6pB1 ARG 1102 HD2 0.07 -0.02 -0.00 -0.04 3.22 3.22 1h6pB1 ARG 1102 HD3 0.06 -0.03 0.00 -0.04 3.22 3.21 1h6pB1 VAL 1103 H 0.13 0.51 -0.17 -0.55 8.24 8.16 1h6pB1 VAL 1103 HA 0.05 0.01 0.40 -0.75 4.13 3.84 1h6pB1 VAL 1103 HB 0.29 0.12 0.12 -0.04 2.12 2.61 1h6pB1 VAL 1103 HG13 0.16 -0.02 -0.14 -0.04 0.97 0.94 1h6pB1 VAL 1103 HG23 0.17 0.07 -0.01 -0.04 0.95 1.15 1h6pB1 MET 1104 H 0.17 0.55 -0.09 -0.55 8.47 8.56 1h6pB1 MET 1104 HA 0.26 -0.02 0.33 -0.75 4.52 4.33 1h6pB1 MET 1104 HB2 0.11 0.14 0.15 -0.04 2.15 2.51 1h6pB1 MET 1104 HB3 0.12 -0.03 -0.03 -0.04 2.03 2.04 1h6pB1 MET 1104 HG2 0.41 0.13 0.09 -0.04 2.63 3.22 1h6pB1 MET 1104 HG3 0.21 -0.03 -0.00 -0.04 2.56 2.70 1h6pB1 MET 1104 HE3 -0.09 -0.00 -0.01 -0.04 2.10 1.96 1h6pB1 GLN 1105 H 0.09 0.49 -0.45 -0.55 8.47 8.06 1h6pB1 GLN 1105 HA 0.09 -0.01 0.40 -0.75 4.36 4.09 1h6pB1 GLN 1105 HB2 0.06 0.09 0.11 -0.04 2.15 2.37 1h6pB1 GLN 1105 HB3 0.06 0.18 0.20 -0.04 2.02 2.42 1h6pB1 GLN 1105 HG2 0.05 -0.05 -0.19 -0.04 2.40 2.18 1h6pB1 GLN 1105 HG3 0.05 -0.04 0.01 -0.04 2.39 2.37 1h6pB1 GLN 1105 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1h6pB1 GLN 1105 HE22 0.04 -0.01 -0.03 -0.04 7.69 7.64 1h6pB1 CYS 1106 H 0.07 0.66 -0.04 -0.55 8.50 8.64 1h6pB1 CYS 1106 HA 0.05 -0.04 0.42 -0.75 4.58 4.25 1h6pB1 CYS 1106 HB2 0.03 0.08 0.09 -0.04 2.97 3.12 1h6pB1 CYS 1106 HB3 0.00 0.08 0.15 -0.04 2.97 3.16 1h6pB1 LEU 1107 H 0.03 0.78 -0.07 -0.55 8.37 8.56 1h6pB1 LEU 1107 HA -0.20 -0.03 0.36 -0.75 4.35 3.73 1h6pB1 LEU 1107 HB2 0.11 0.12 0.07 -0.04 1.64 1.90 1h6pB1 LEU 1107 HB3 -0.51 -0.06 -0.04 -0.04 1.64 0.98 1h6pB1 LEU 1107 HG -0.19 0.08 -0.03 -0.04 1.64 1.46 1h6pB1 LEU 1107 HD13 -0.27 -0.01 -0.10 -0.04 0.93 0.51 1h6pB1 LEU 1107 HD23 -1.09 -0.02 -0.05 -0.04 0.89 -0.32 1h6pB1 SER 1108 H 0.20 0.55 -0.34 -0.55 8.46 8.32 1h6pB1 SER 1108 HA 0.43 -0.01 0.38 -0.75 4.49 4.53 1h6pB1 SER 1108 HB2 0.14 0.18 0.16 -0.04 3.95 4.40 1h6pB1 SER 1108 HB3 0.15 -0.07 -0.04 -0.04 3.93 3.92 1h6pB1 ARG 1109 H 0.11 0.50 -0.15 -0.55 8.46 8.37 1h6pB1 ARG 1109 HA 0.09 0.01 0.39 -0.75 4.34 4.08 1h6pB1 ARG 1109 HB2 0.08 0.12 0.14 -0.04 1.90 2.19 1h6pB1 ARG 1109 HB3 0.08 0.04 -0.05 -0.04 1.80 1.83 1h6pB1 ARG 1109 HG2 0.07 0.28 0.07 -0.04 1.67 2.05 1h6pB1 ARG 1109 HG3 0.06 -0.07 -0.15 -0.04 1.67 1.46 1h6pB1 ARG 1109 HD2 0.05 -0.02 0.03 -0.04 3.22 3.24 1h6pB1 ARG 1109 HD3 0.07 -0.02 -0.06 -0.04 3.22 3.16 1h6pB1 ILE 1110 H 0.09 0.51 -0.14 -0.55 8.25 8.16 1h6pB1 ILE 1110 HA 0.24 -0.02 0.38 -0.75 4.18 4.02 1h6pB1 ILE 1110 HB 0.02 0.11 0.12 -0.04 1.89 2.10 1h6pB1 ILE 1110 HG12 0.05 -0.06 -0.01 -0.04 1.49 1.43 1h6pB1 ILE 1110 HG13 0.04 0.07 0.04 -0.04 1.21 1.32 1h6pB1 ILE 1110 HG23 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1h6pB1 ILE 1110 HD13 -0.17 -0.01 -0.09 -0.04 0.88 0.57 1h6pB1 GLU 1111 H 0.17 0.70 -0.13 -0.55 8.60 8.80 1h6pB1 GLU 1111 HA 0.01 -0.03 0.35 -0.75 4.29 3.87 1h6pB1 GLU 1111 HB2 0.20 0.07 0.11 -0.04 2.09 2.42 1h6pB1 GLU 1111 HB3 0.26 0.12 0.10 -0.04 1.99 2.42 1h6pB1 GLU 1111 HG2 -0.09 -0.08 0.05 -0.04 2.34 2.18 1h6pB1 GLU 1111 HG3 0.34 -0.03 -0.03 -0.04 2.34 2.58 1h6pB1 GLU 1112 H 0.12 0.40 -0.38 -0.55 8.60 8.20 1h6pB1 GLU 1112 HA 0.01 0.15 0.87 -0.75 4.29 4.57 1h6pB1 GLU 1112 HB2 0.03 -0.06 0.11 -0.04 2.09 2.14 1h6pB1 GLU 1112 HB3 0.08 0.00 0.03 -0.04 1.99 2.06 1h6pB1 GLU 1112 HG2 0.10 0.33 0.17 -0.04 2.34 2.89 1h6pB1 GLU 1112 HG3 0.06 -0.03 -0.13 -0.04 2.34 2.20 1h6pB1 GLY 1113 H 0.14 0.40 -0.18 -0.55 8.43 8.24 1h6pB1 GLY 1113 HA2 0.05 -0.09 0.36 -0.51 4.01 3.82 1h6pB1 GLY 1113 HA3 0.19 0.01 0.32 -0.51 4.01 4.02 1h6pB1 GLU 1114 H -0.24 0.18 -0.56 -0.55 8.60 7.43 1h6pB1 GLU 1114 HA -0.50 0.09 0.52 -0.75 4.29 3.64 1h6pB1 GLU 1114 HB2 -1.66 -0.04 0.02 -0.04 2.09 0.37 1h6pB1 GLU 1114 HB3 -0.43 0.05 -0.04 -0.04 1.99 1.54 1h6pB1 GLU 1114 HG2 -0.28 0.07 -0.01 -0.04 2.34 2.08 1h6pB1 GLU 1114 HG3 -0.52 -0.03 0.08 -0.04 2.34 1.84 1h6pB1 ASN 1115 H -0.12 0.46 -0.23 -0.55 8.53 8.10 1h6pB1 ASN 1115 HA -0.09 0.09 0.37 -0.75 4.76 4.38 1h6pB1 ASN 1115 HB2 -0.04 0.09 0.13 -0.04 2.88 3.02 1h6pB1 ASN 1115 HB3 -0.04 -0.02 0.09 -0.04 2.79 2.78 1h6pB1 ASN 1115 HD21 -0.01 -0.04 0.07 -0.04 7.03 7.01 1h6pB1 ASN 1115 HD22 -0.01 0.02 0.12 -0.04 7.74 7.82 1h6pB1 SER 1119 HA 0.06 -0.05 0.17 -0.75 4.49 3.92 1h6pB1 PHE 1120 H 0.20 0.06 0.09 -0.55 8.34 8.14 1h6pB1 PHE 1120 HA 0.01 0.12 0.59 -0.75 4.62 4.58 1h6pB1 PHE 1120 HB2 0.01 0.01 0.07 -0.04 3.15 3.19 1h6pB1 PHE 1120 HB3 0.01 -0.04 0.11 -0.04 3.06 3.10 1h6pB1 PHE 1120 HD2 0.01 -0.03 -0.15 -0.04 7.28 7.06 1h6pB1 PHE 1120 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.22 1h6pB1 PHE 1120 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.20 1h6pB1 ASP 1121 H -0.55 0.25 0.15 -0.55 8.40 7.70 1h6pB1 ASP 1121 HA -0.12 0.13 0.86 -0.75 4.63 4.76 1h6pB1 ASP 1121 HB2 -0.13 0.14 0.05 -0.04 2.71 2.73 1h6pB1 ASP 1121 HB3 -0.22 0.18 0.21 -0.04 2.70 2.82 1h6pB1 MET 1122 H -0.02 0.24 0.13 -0.55 8.47 8.27 1h6pB1 MET 1122 HA 0.03 0.12 0.38 -0.75 4.52 4.29 1h6pB1 MET 1122 HB2 0.10 0.02 0.11 -0.04 2.15 2.34 1h6pB1 MET 1122 HB3 0.04 0.02 -0.04 -0.04 2.03 2.01 1h6pB1 MET 1122 HG2 0.08 -0.00 0.02 -0.04 2.63 2.69 1h6pB1 MET 1122 HG3 0.18 0.01 0.06 -0.04 2.56 2.78 1h6pB1 MET 1122 HE3 0.33 0.00 -0.06 -0.04 2.10 2.32 1h6pB1 GLU 1123 H -0.06 0.01 -0.35 -0.55 8.60 7.65 1h6pB1 GLU 1123 HA -0.01 0.21 0.73 -0.75 4.29 4.46 1h6pB1 GLU 1123 HB2 -0.02 0.03 -0.05 -0.04 2.09 2.00 1h6pB1 GLU 1123 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 1h6pB1 GLU 1123 HG2 0.00 0.03 -0.13 -0.04 2.34 2.19 1h6pB1 GLU 1123 HG3 -0.01 -0.08 -0.01 -0.04 2.34 2.20 1h6pB1 ALA 1124 H -0.12 0.28 -0.34 -0.55 8.40 7.67 1h6pB1 ALA 1124 HA -0.04 0.06 0.72 -0.75 4.34 4.32 1h6pB1 ALA 1124 HB3 -0.04 0.04 -0.07 -0.04 1.41 1.30 1h6pB1 GLU 1125 H -0.03 0.12 0.06 -0.55 8.60 8.20 1h6pB1 GLU 1125 HA -0.08 0.14 0.48 -0.75 4.29 4.06 1h6pB1 GLU 1125 HB2 0.00 -0.00 -0.10 -0.04 2.09 1.95 1h6pB1 GLU 1125 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1h6pB1 GLU 1125 HG2 0.02 0.02 -0.00 -0.04 2.34 2.33 1h6pB1 GLU 1125 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 1h6pB1 LEU 1126 H -0.01 -0.01 -0.09 -0.55 8.37 7.70 1h6pB1 LEU 1126 HA 0.01 0.13 0.68 -0.75 4.35 4.42 1h6pB1 LEU 1126 HB2 0.01 -0.05 0.02 -0.04 1.64 1.59 1h6pB1 LEU 1126 HB3 0.02 0.11 -0.14 -0.04 1.64 1.60 1h6pB1 LEU 1126 HG 0.05 -0.03 -0.11 -0.04 1.64 1.51 1h6pB1 LEU 1126 HD13 0.03 0.01 -0.13 -0.04 0.93 0.81 1h6pB1 LEU 1126 HD23 0.03 -0.00 -0.09 -0.04 0.89 0.79 1h6pB1 THR 1127 H 0.02 0.06 0.15 -0.55 8.28 7.96 1h6pB1 THR 1127 HA -0.01 0.25 0.55 -0.75 4.39 4.42 1h6pB1 THR 1127 HB 0.00 0.12 0.12 -0.04 4.32 4.52 1h6pB1 THR 1127 HG23 -0.00 0.04 0.04 -0.04 1.22 1.25 1h6pB1 PRO 1128 HA 0.04 0.07 0.36 -0.51 4.44 4.40 1h6pB1 PRO 1128 HB2 0.07 -0.04 0.10 -0.04 2.28 2.37 1h6pB1 PRO 1128 HB3 0.06 0.11 0.06 -0.04 2.02 2.22 1h6pB1 PRO 1128 HG2 0.01 0.18 -0.13 -0.04 2.03 2.05 1h6pB1 PRO 1128 HG3 0.02 0.05 0.01 -0.04 2.03 2.08 1h6pB1 PRO 1128 HD2 0.01 0.16 0.19 -0.04 3.68 4.00 1h6pB1 PRO 1128 HD3 -0.00 0.21 0.21 -0.04 3.65 4.03 1h6pB1 LEU 1129 H 0.06 0.23 -0.14 -0.55 8.37 7.98 1h6pB1 LEU 1129 HA 0.10 0.06 0.37 -0.75 4.35 4.12 1h6pB1 LEU 1129 HB2 0.05 0.04 0.04 -0.04 1.64 1.72 1h6pB1 LEU 1129 HB3 0.05 0.06 -0.03 -0.04 1.64 1.68 1h6pB1 LEU 1129 HG 0.19 0.03 0.01 -0.04 1.64 1.82 1h6pB1 LEU 1129 HD13 0.13 0.03 -0.22 -0.04 0.93 0.84 1h6pB1 LEU 1129 HD23 0.34 -0.00 -0.09 -0.04 0.89 1.10 1h6pB1 GLU 1130 H 0.03 0.19 -0.26 -0.55 8.60 8.01 1h6pB1 GLU 1130 HA -0.04 0.08 0.41 -0.75 4.29 3.99 1h6pB1 GLU 1130 HB2 0.04 0.10 0.12 -0.04 2.09 2.31 1h6pB1 GLU 1130 HB3 0.08 0.02 -0.00 -0.04 1.99 2.05 1h6pB1 GLU 1130 HG2 0.13 0.06 0.02 -0.04 2.34 2.51 1h6pB1 GLU 1130 HG3 0.05 -0.03 0.03 -0.04 2.34 2.35 1h6pB1 SER 1131 H 0.03 0.43 -0.35 -0.55 8.46 8.03 1h6pB1 SER 1131 HA 0.03 0.02 0.44 -0.75 4.49 4.22 1h6pB1 SER 1131 HB2 0.03 -0.02 -0.02 -0.04 3.95 3.89 1h6pB1 SER 1131 HB3 0.04 0.24 0.13 -0.04 3.93 4.30 1h6pB1 ALA 1132 H 0.04 0.42 -0.08 -0.55 8.40 8.25 1h6pB1 ALA 1132 HA 0.04 0.00 0.39 -0.75 4.34 4.02 1h6pB1 ALA 1132 HB3 0.07 0.03 0.06 -0.04 1.41 1.54 1h6pB1 ILE 1133 H -0.01 0.42 -0.51 -0.55 8.25 7.61 1h6pB1 ILE 1133 HA -0.03 -0.01 0.39 -0.75 4.18 3.78 1h6pB1 ILE 1133 HB -0.09 0.23 0.13 -0.04 1.89 2.12 1h6pB1 ILE 1133 HG12 -0.11 -0.08 -0.04 -0.04 1.49 1.22 1h6pB1 ILE 1133 HG13 -0.09 0.30 0.06 -0.04 1.21 1.43 1h6pB1 ILE 1133 HG23 -0.11 -0.02 -0.08 -0.04 0.93 0.67 1h6pB1 ILE 1133 HD13 -0.46 -0.02 -0.04 -0.04 0.88 0.32 1h6pB1 ASN 1134 H 0.01 0.37 -0.16 -0.55 8.53 8.20 1h6pB1 ASN 1134 HA 0.02 0.01 0.39 -0.75 4.76 4.43 1h6pB1 ASN 1134 HB2 0.03 0.20 0.18 -0.04 2.88 3.24 1h6pB1 ASN 1134 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.72 1h6pB1 ASN 1134 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.99 1h6pB1 ASN 1134 HD22 0.03 -0.01 0.05 -0.04 7.74 7.77 1h6pB1 VAL 1135 H 0.03 0.48 -0.16 -0.55 8.24 8.04 1h6pB1 VAL 1135 HA 0.04 0.02 0.38 -0.75 4.13 3.82 1h6pB1 VAL 1135 HB 0.04 0.10 0.09 -0.04 2.12 2.31 1h6pB1 VAL 1135 HG13 0.05 -0.03 -0.07 -0.04 0.97 0.88 1h6pB1 VAL 1135 HG23 0.04 0.08 -0.07 -0.04 0.95 0.96 1h6pB1 LEU 1136 H 0.02 0.59 -0.23 -0.55 8.37 8.21 1h6pB1 LEU 1136 HA 0.04 0.00 0.43 -0.75 4.35 4.06 1h6pB1 LEU 1136 HB2 0.00 0.10 0.11 -0.04 1.64 1.81 1h6pB1 LEU 1136 HB3 -0.01 0.15 0.12 -0.04 1.64 1.86 1h6pB1 LEU 1136 HG -0.02 -0.05 -0.10 -0.04 1.64 1.43 1h6pB1 LEU 1136 HD13 0.08 -0.01 0.02 -0.04 0.93 0.98 1h6pB1 LEU 1136 HD23 -0.13 -0.02 -0.13 -0.04 0.89 0.57 1h6pB1 GLU 1137 H 0.02 0.49 -0.22 -0.55 8.60 8.34 1h6pB1 GLU 1137 HA 0.02 -0.01 0.43 -0.75 4.29 3.97 1h6pB1 GLU 1137 HB2 0.02 0.22 0.18 -0.04 2.09 2.46 1h6pB1 GLU 1137 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 1h6pB1 GLU 1137 HG2 0.01 0.17 0.05 -0.04 2.34 2.53 1h6pB1 GLU 1137 HG3 0.02 -0.02 0.02 -0.04 2.34 2.31 1h6pB1 MET 1138 H 0.04 0.37 -0.34 -0.55 8.47 7.99 1h6pB1 MET 1138 HA 0.05 0.04 0.52 -0.75 4.52 4.38 1h6pB1 MET 1138 HB2 0.05 0.15 0.15 -0.04 2.15 2.46 1h6pB1 MET 1138 HB3 0.05 -0.05 0.05 -0.04 2.03 2.04 1h6pB1 MET 1138 HG2 0.03 -0.05 -0.01 -0.04 2.63 2.57 1h6pB1 MET 1138 HG3 0.03 0.25 0.05 -0.04 2.56 2.86 1h6pB1 MET 1138 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 1h6pB1 ILE 1139 H 0.05 0.47 -0.13 -0.55 8.25 8.09 1h6pB1 ILE 1139 HA 0.22 0.02 0.48 -0.75 4.18 4.16 1h6pB1 ILE 1139 HB 0.01 0.11 0.19 -0.04 1.89 2.15 1h6pB1 ILE 1139 HG12 0.01 -0.06 -0.05 -0.04 1.49 1.36 1h6pB1 ILE 1139 HG13 0.04 0.17 -0.00 -0.04 1.21 1.38 1h6pB1 ILE 1139 HG23 -0.48 -0.01 -0.17 -0.04 0.93 0.23 1h6pB1 ILE 1139 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.68 1h6pB1 LYS 1140 H 0.04 0.59 -0.11 -0.55 8.42 8.39 1h6pB1 LYS 1140 HA 0.02 -0.00 0.35 -0.75 4.32 3.93 1h6pB1 LYS 1140 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 1h6pB1 LYS 1140 HB3 0.03 0.12 0.15 -0.04 1.79 2.05 1h6pB1 LYS 1140 HG2 0.03 0.04 -0.37 -0.04 1.46 1.12 1h6pB1 LYS 1140 HG3 0.03 0.01 -0.16 -0.04 1.46 1.30 1h6pB1 LYS 1140 HD2 0.02 -0.07 -0.09 -0.04 1.69 1.51 1h6pB1 LYS 1140 HD3 0.02 0.03 -0.03 -0.04 1.68 1.67 1h6pB1 LYS 1140 HE2 0.02 0.05 -0.08 -0.04 2.99 2.94 1h6pB1 LYS 1140 HE3 0.02 -0.05 -0.27 -0.04 2.99 2.66 1h6pB1 THR 1141 H 0.05 0.43 -0.23 -0.55 8.28 7.98 1h6pB1 THR 1141 HA 0.03 0.04 0.44 -0.75 4.39 4.15 1h6pB1 THR 1141 HB 0.04 0.06 0.13 -0.04 4.32 4.51 1h6pB1 THR 1141 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 1h6pB1 GLU 1142 H 0.11 0.46 -0.22 -0.55 8.60 8.40 1h6pB1 GLU 1142 HA 0.01 0.08 0.63 -0.75 4.29 4.26 1h6pB1 GLU 1142 HB2 0.19 0.03 0.19 -0.04 2.09 2.46 1h6pB1 GLU 1142 HB3 -0.03 -0.09 0.01 -0.04 1.99 1.84 1h6pB1 GLU 1142 HG2 0.02 -0.06 0.01 -0.04 2.34 2.26 1h6pB1 GLU 1142 HG3 0.06 0.22 0.13 -0.04 2.34 2.72 1h6pB1 PHE 1143 H 0.36 0.82 0.06 -0.55 8.34 9.03 1h6pB1 PHE 1143 HA -0.04 0.04 0.55 -0.75 4.62 4.42 1h6pB1 PHE 1143 HB2 -0.12 0.15 0.06 -0.04 3.15 3.20 1h6pB1 PHE 1143 HB3 -0.13 -0.03 0.08 -0.04 3.06 2.94 1h6pB1 PHE 1143 HD2 -0.03 0.08 0.13 -0.04 7.28 7.41 1h6pB1 PHE 1143 HE2 0.01 0.05 0.03 -0.04 7.38 7.43 1h6pB1 PHE 1143 HZ -0.00 -0.03 -0.09 -0.04 7.32 7.16 1h6pB1 THR 1144 H 0.07 0.08 -0.94 -0.55 8.28 6.94 1h6pB1 THR 1144 HA 0.03 0.06 0.28 -0.75 4.39 4.00 1h6pB1 THR 1144 HB 0.01 0.12 0.06 -0.04 4.32 4.47 1h6pB1 THR 1144 HG23 0.01 -0.05 0.04 -0.04 1.22 1.18 1h6pB1 LEU 1145 H 0.03 0.64 0.11 -0.55 8.37 8.60 1h6pB1 LEU 1145 HA -0.00 0.15 0.81 -0.75 4.35 4.56 1h6pB1 LEU 1145 HB2 -0.01 -0.08 0.02 -0.04 1.64 1.53 1h6pB1 LEU 1145 HB3 -0.03 -0.07 0.00 -0.04 1.64 1.50 1h6pB1 LEU 1145 HG -0.09 0.02 -0.20 -0.04 1.64 1.32 1h6pB1 LEU 1145 HD13 -0.50 -0.02 -0.13 -0.04 0.93 0.24 1h6pB1 LEU 1145 HD23 -0.26 0.05 -0.12 -0.04 0.89 0.51 1h6pB1 THR 1146 H 0.03 0.11 0.16 -0.55 8.28 8.03 1h6pB1 THR 1146 HA 0.02 0.18 0.53 -0.75 4.39 4.37 1h6pB1 THR 1146 HB 0.03 -0.05 0.15 -0.04 4.32 4.41 1h6pB1 THR 1146 HG23 0.03 0.06 0.07 -0.04 1.22 1.33 1h6pB1 GLU 1147 H 0.02 0.21 0.17 -0.55 8.60 8.45 1h6pB1 GLU 1147 HA 0.02 0.13 0.39 -0.75 4.29 4.07 1h6pB1 GLU 1147 HB2 0.02 0.09 0.13 -0.04 2.09 2.28 1h6pB1 GLU 1147 HB3 0.02 -0.02 0.12 -0.04 1.99 2.07 1h6pB1 GLU 1147 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 1h6pB1 GLU 1147 HG3 0.01 -0.03 -0.19 -0.04 2.34 2.08 1h6pB1 ALA 1148 H 0.03 0.07 -0.25 -0.55 8.40 7.70 1h6pB1 ALA 1148 HA 0.02 0.09 0.42 -0.75 4.34 4.13 1h6pB1 ALA 1148 HB3 0.03 0.02 0.04 -0.04 1.41 1.47 1h6pB1 VAL 1149 H 0.06 0.14 -0.21 -0.55 8.24 7.69 1h6pB1 VAL 1149 HA 0.11 0.11 0.44 -0.75 4.13 4.04 1h6pB1 VAL 1149 HB 0.11 0.07 0.03 -0.04 2.12 2.29 1h6pB1 VAL 1149 HG13 0.29 0.02 0.04 -0.04 0.97 1.28 1h6pB1 VAL 1149 HG23 0.08 -0.02 0.05 -0.04 0.95 1.03 1h6pB1 VAL 1150 H 0.06 0.20 -0.43 -0.55 8.24 7.52 1h6pB1 VAL 1150 HA 0.02 0.19 0.79 -0.75 4.13 4.37 1h6pB1 VAL 1150 HB 0.02 0.05 0.00 -0.04 2.12 2.16 1h6pB1 VAL 1150 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.81 1h6pB1 VAL 1150 HG23 0.12 0.05 -0.13 -0.04 0.95 0.94 1h6pB1 GLU 1151 H 0.00 0.50 0.02 -0.55 8.60 8.57 1h6pB1 GLU 1151 HA -0.03 -0.00 0.36 -0.75 4.29 3.86 1h6pB1 SER 1152 H -0.03 0.23 -0.25 -0.55 8.46 7.87 1h6pB1 SER 1152 HA -0.04 0.03 0.39 -0.75 4.49 4.12 1h6pB1 SER 1152 HB2 -0.03 0.00 0.01 -0.04 3.95 3.90 1h6pB1 SER 1152 HB3 -0.01 0.03 0.07 -0.04 3.93 3.97 1h6pB1 SER 1153 H -0.26 0.26 -0.16 -0.55 8.46 7.75 1h6pB1 SER 1153 HA -0.21 0.02 0.42 -0.75 4.49 3.98 1h6pB1 SER 1153 HB2 -0.77 0.15 0.16 -0.04 3.95 3.46 1h6pB1 SER 1153 HB3 -0.61 -0.03 0.01 -0.04 3.93 3.26 1h6pB1 ARG 1154 H -0.15 0.54 -0.16 -0.55 8.46 8.13 1h6pB1 ARG 1154 HA -0.08 0.01 0.35 -0.75 4.34 3.87 1h6pB1 ARG 1154 HB2 -0.05 0.15 0.18 -0.04 1.90 2.13 1h6pB1 ARG 1154 HB3 -0.05 -0.03 -0.01 -0.04 1.80 1.67 1h6pB1 ARG 1154 HG2 -0.06 -0.02 -0.04 -0.04 1.67 1.51 1h6pB1 ARG 1154 HG3 -0.07 0.14 -0.23 -0.04 1.67 1.46 1h6pB1 ARG 1154 HD2 -0.02 -0.01 -0.02 -0.04 3.22 3.13 1h6pB1 ARG 1154 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 1h6pB1 LYS 1155 H -0.05 0.56 -0.01 -0.55 8.42 8.37 1h6pB1 LYS 1155 HA -0.03 -0.03 0.37 -0.75 4.32 3.89 1h6pB1 LEU 1156 H -0.03 0.45 -0.43 -0.55 8.37 7.81 1h6pB1 LEU 1156 HA 0.02 -0.03 0.42 -0.75 4.35 4.01 1h6pB1 LEU 1156 HB2 0.01 0.14 0.15 -0.04 1.64 1.90 1h6pB1 LEU 1156 HB3 0.08 0.13 0.16 -0.04 1.64 1.97 1h6pB1 LEU 1156 HG 0.32 -0.06 -0.05 -0.04 1.64 1.81 1h6pB1 LEU 1156 HD13 0.08 -0.01 0.01 -0.04 0.93 0.96 1h6pB1 LEU 1156 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.89 1h6pB1 VAL 1157 H 0.03 0.71 0.05 -0.55 8.24 8.47 1h6pB1 VAL 1157 HA 0.13 -0.03 0.38 -0.75 4.13 3.86 1h6pB1 VAL 1157 HB -0.01 0.11 0.14 -0.04 2.12 2.32 1h6pB1 VAL 1157 HG13 0.05 -0.04 -0.16 -0.04 0.97 0.79 1h6pB1 VAL 1157 HG23 0.10 0.04 -0.00 -0.04 0.95 1.06 1h6pB1 LYS 1158 H -0.05 0.67 -0.11 -0.55 8.42 8.37 1h6pB1 LYS 1158 HA -0.11 0.01 0.34 -0.75 4.32 3.81 1h6pB1 LYS 1158 HB2 -0.04 0.08 0.11 -0.04 1.87 1.97 1h6pB1 LYS 1158 HB3 -0.02 -0.01 -0.09 -0.04 1.79 1.62 1h6pB1 LYS 1158 HG2 -0.22 -0.01 -0.01 -0.04 1.46 1.18 1h6pB1 LYS 1158 HG3 -0.09 0.11 -0.05 -0.04 1.46 1.39 1h6pB1 LYS 1158 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.56 1h6pB1 LYS 1158 HD3 0.04 -0.05 -0.02 -0.04 1.68 1.61 1h6pB1 LYS 1158 HE2 -0.06 0.04 0.00 -0.04 2.99 2.93 1h6pB1 LYS 1158 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1h6pB1 GLU 1159 H -0.06 0.65 -0.12 -0.55 8.60 8.52 1h6pB1 GLU 1159 HA -0.08 0.01 0.44 -0.75 4.29 3.90 1h6pB1 GLU 1159 HB2 -0.06 0.12 0.18 -0.04 2.09 2.28 1h6pB1 GLU 1159 HB3 -0.09 -0.07 0.01 -0.04 1.99 1.80 1h6pB1 GLU 1159 HG2 -0.04 -0.09 0.02 -0.04 2.34 2.19 1h6pB1 GLU 1159 HG3 -0.03 0.10 0.10 -0.04 2.34 2.47 1h6pB1 ALA 1160 H -0.21 0.66 -0.09 -0.55 8.40 8.21 1h6pB1 ALA 1160 HA -0.31 -0.04 0.37 -0.75 4.34 3.61 1h6pB1 ALA 1160 HB3 -0.82 0.02 0.07 -0.04 1.41 0.63 1h6pB1 ALA 1161 H -0.12 0.57 -0.33 -0.55 8.40 7.97 1h6pB1 ALA 1161 HA -0.02 -0.05 0.34 -0.75 4.34 3.85 1h6pB1 ALA 1161 HB3 -0.03 0.04 0.00 -0.04 1.41 1.38 1h6pB1 VAL 1162 H -0.08 0.44 -0.16 -0.55 8.24 7.89 1h6pB1 VAL 1162 HA -0.04 0.03 0.50 -0.75 4.13 3.87 1h6pB1 VAL 1162 HB -0.08 0.05 0.16 -0.04 2.12 2.21 1h6pB1 VAL 1162 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 1h6pB1 VAL 1162 HG23 -0.00 0.04 -0.03 -0.04 0.95 0.92 1h6pB1 ILE 1163 H -0.20 0.67 0.05 -0.55 8.25 8.21 1h6pB1 ILE 1163 HA -0.19 0.01 0.38 -0.75 4.18 3.62 1h6pB1 ILE 1163 HB -0.73 0.03 0.08 -0.04 1.89 1.23 1h6pB1 ILE 1163 HG12 -0.22 -0.03 0.02 -0.04 1.49 1.22 1h6pB1 ILE 1163 HG13 -0.24 0.19 0.12 -0.04 1.21 1.23 1h6pB1 ILE 1163 HG23 -0.68 -0.01 -0.08 -0.04 0.93 0.11 1h6pB1 ILE 1163 HD13 -0.31 -0.02 -0.08 -0.04 0.88 0.42 1h6pB1 ILE 1164 H -0.18 0.70 -0.17 -0.55 8.25 8.06 1h6pB1 ILE 1164 HA -0.04 -0.00 0.42 -0.75 4.18 3.80 1h6pB1 ILE 1164 HB 0.09 0.20 0.13 -0.04 1.89 2.26 1h6pB1 ILE 1164 HG12 0.25 -0.11 0.04 -0.04 1.49 1.63 1h6pB1 ILE 1164 HG13 -0.07 -0.03 -0.04 -0.04 1.21 1.03 1h6pB1 ILE 1164 HG23 -0.02 0.04 -0.12 -0.04 0.93 0.79 1h6pB1 ILE 1164 HD13 -0.12 0.01 0.11 -0.04 0.88 0.84 1h6pB1 CYS 1165 H -0.09 0.37 -0.31 -0.55 8.50 7.92 1h6pB1 CYS 1165 HA -0.10 0.09 0.42 -0.75 4.58 4.23 1h6pB1 CYS 1165 HB2 -0.07 0.21 0.18 -0.04 2.97 3.25 1h6pB1 CYS 1165 HB3 -0.09 -0.10 -0.07 -0.04 2.97 2.67 1h6pB1 ILE 1166 H -0.14 0.50 -0.17 -0.55 8.25 7.88 1h6pB1 ILE 1166 HA -0.48 -0.13 0.37 -0.75 4.18 3.20 1h6pB1 ILE 1166 HB -0.09 0.17 0.20 -0.04 1.89 2.13 1h6pB1 ILE 1166 HG12 -0.00 -0.09 -0.01 -0.04 1.49 1.35 1h6pB1 ILE 1166 HG13 -0.08 0.21 0.01 -0.04 1.21 1.31 1h6pB1 ILE 1166 HG23 0.14 -0.01 -0.13 -0.04 0.93 0.89 1h6pB1 ILE 1166 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 1h6pB1 LYS 1167 H -0.14 0.62 -0.02 -0.55 8.42 8.33 1h6pB1 LYS 1167 HA -0.26 0.00 0.44 -0.75 4.32 3.74 1h6pB1 ASN 1168 H -0.16 0.39 -0.35 -0.55 8.53 7.87 1h6pB1 ASN 1168 HA -0.12 0.07 0.59 -0.75 4.76 4.55 1h6pB1 ASN 1168 HB2 -0.11 -0.01 0.08 -0.04 2.88 2.80 1h6pB1 ASN 1168 HB3 -0.08 -0.03 0.16 -0.04 2.79 2.80 1h6pB1 ASN 1168 HD21 -0.10 0.03 0.07 -0.04 7.03 6.99 1h6pB1 ASN 1168 HD22 -0.09 -0.05 0.04 -0.04 7.74 7.60 1h6pB1 LYS 1169 H -0.27 0.38 -0.81 -0.55 8.42 7.17 1h6pB1 LYS 1169 HA -0.62 0.02 0.39 -0.75 4.32 3.36 1h6pB1 LYS 1169 HB2 -0.01 0.20 0.04 -0.04 1.87 2.06 1h6pB1 LYS 1169 HB3 0.14 -0.12 0.22 -0.04 1.79 2.00 1h6pB1 LYS 1169 HG2 0.32 -0.01 0.04 -0.04 1.46 1.77 1h6pB1 LYS 1169 HG3 -0.08 0.14 -0.17 -0.04 1.46 1.31 1h6pB1 LYS 1169 HD2 0.06 0.00 -0.00 -0.04 1.69 1.71 1h6pB1 LYS 1169 HD3 0.20 -0.06 0.04 -0.04 1.68 1.82 1h6pB1 LYS 1169 HE2 0.37 -0.02 0.02 -0.04 2.99 3.31 1h6pB1 LYS 1169 HE3 0.00 0.04 0.02 -0.04 2.99 3.01 1h6pB1 GLU 1170 H -0.47 0.46 -0.00 -0.55 8.60 8.05 1h6pB1 GLU 1170 HA -0.02 0.15 0.76 -0.75 4.29 4.42 1h6pB1 GLU 1170 HB2 -0.10 0.05 0.12 -0.04 2.09 2.12 1h6pB1 GLU 1170 HB3 -0.03 -0.18 0.20 -0.04 1.99 1.93 1h6pB1 GLU 1170 HG2 -0.04 0.29 -0.30 -0.04 2.34 2.24 1h6pB1 GLU 1170 HG3 -0.08 0.10 -0.24 -0.04 2.34 2.08 1h6pB1 PHE 1171 H -0.17 0.29 -0.03 -0.55 8.34 7.88 1h6pB1 PHE 1171 HA 0.00 0.04 0.35 -0.75 4.62 4.26 1h6pB1 PHE 1171 HB2 -0.00 0.04 0.05 -0.04 3.15 3.19 1h6pB1 PHE 1171 HB3 -0.01 0.10 0.19 -0.04 3.06 3.30 1h6pB1 PHE 1171 HD2 -0.00 -0.02 0.06 -0.04 7.28 7.27 1h6pB1 PHE 1171 HE2 -0.06 0.03 0.00 -0.04 7.38 7.31 1h6pB1 PHE 1171 HZ -0.02 0.03 0.02 -0.04 7.32 7.30 1h6pB1 GLU 1172 H 0.15 0.10 -0.44 -0.55 8.60 7.86 1h6pB1 GLU 1172 HA 0.07 0.10 0.42 -0.75 4.29 4.14 1h6pB1 LYS 1173 H 0.02 0.27 -0.06 -0.55 8.42 8.10 1h6pB1 LYS 1173 HA 0.02 0.05 0.51 -0.75 4.32 4.15 1h6pB1 LYS 1173 HB2 -0.01 0.15 0.13 -0.04 1.87 2.09 1h6pB1 LYS 1173 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 1h6pB1 LYS 1173 HG2 0.02 -0.01 0.02 -0.04 1.46 1.46 1h6pB1 LYS 1173 HG3 0.02 -0.04 0.07 -0.04 1.46 1.47 1h6pB1 LYS 1173 HD2 -0.01 0.06 0.03 -0.04 1.69 1.72 1h6pB1 LYS 1173 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1h6pB1 LYS 1173 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.95 1h6pB1 LYS 1173 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 1h6pB1 ALA 1174 H -0.00 0.47 -0.12 -0.55 8.40 8.20 1h6pB1 ALA 1174 HA -0.01 0.04 0.43 -0.75 4.34 4.04 1h6pB1 ALA 1174 HB3 -0.02 0.01 0.00 -0.04 1.41 1.36 1h6pB1 SER 1175 H 0.05 0.58 -0.32 -0.55 8.46 8.21 1h6pB1 SER 1175 HA 0.03 0.01 0.43 -0.75 4.49 4.20 1h6pB1 SER 1175 HB2 0.03 0.15 0.23 -0.04 3.95 4.32 1h6pB1 SER 1175 HB3 0.02 -0.07 0.03 -0.04 3.93 3.88 1h6pB1 LYS 1176 H 0.02 0.47 -0.01 -0.55 8.42 8.34 1h6pB1 LYS 1176 HA -0.01 0.01 0.38 -0.75 4.32 3.95 1h6pB1 ILE 1177 H 0.02 0.59 -0.24 -0.55 8.25 8.06 1h6pB1 ILE 1177 HA 0.03 -0.02 0.39 -0.75 4.18 3.83 1h6pB1 ILE 1177 HB 0.03 0.09 0.09 -0.04 1.89 2.06 1h6pB1 ILE 1177 HG12 0.08 -0.10 0.01 -0.04 1.49 1.44 1h6pB1 ILE 1177 HG13 0.03 0.22 0.09 -0.04 1.21 1.50 1h6pB1 ILE 1177 HG23 0.16 -0.03 -0.19 -0.04 0.93 0.83 1h6pB1 ILE 1177 HD13 0.02 -0.04 -0.10 -0.04 0.88 0.72 1h6pB1 LEU 1178 H 0.01 0.64 -0.09 -0.55 8.37 8.39 1h6pB1 LEU 1178 HA 0.02 -0.05 0.38 -0.75 4.35 3.95 1h6pB1 LEU 1178 HB2 0.01 -0.05 0.12 -0.04 1.64 1.68 1h6pB1 LEU 1178 HB3 0.01 0.07 0.25 -0.04 1.64 1.93 1h6pB1 LEU 1178 HG 0.00 0.03 -0.21 -0.04 1.64 1.43 1h6pB1 LEU 1178 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1h6pB1 LEU 1178 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1h6pB1 LYS 1179 H -0.01 0.75 -0.01 -0.55 8.42 8.59 1h6pB1 LYS 1179 HA -0.01 -0.02 0.37 -0.75 4.32 3.90 1h6pB1 LYS 1180 H -0.08 0.55 -0.13 -0.55 8.42 8.21 1h6pB1 LYS 1180 HA -0.14 -0.07 0.38 -0.75 4.32 3.74 1h6pB1 HIS 1181 H -0.08 0.79 0.00 -0.55 8.41 8.57 1h6pB1 HIS 1181 HA -0.00 0.08 0.87 -0.75 4.63 4.83 1h6pB1 HIS 1181 HB2 -0.01 0.07 0.01 -0.04 3.26 3.29 1h6pB1 HIS 1181 HB3 -0.01 -0.18 0.07 -0.04 3.20 3.04 1h6pB1 HIS 1181 HD2 0.00 0.01 -0.03 -0.04 6.97 6.90 1h6pB1 HIS 1181 HE1 0.00 -0.07 -0.01 -0.04 7.75 7.63 1h6pB1 MET 1182 H 0.10 -0.01 0.06 -0.55 8.47 8.06 1h6pB1 MET 1182 HA 0.03 -0.03 0.22 -0.75 4.52 3.99 1h6pB1 ARG 1192 HA -0.00 -0.05 0.31 -0.75 4.34 3.84 1h6pB1 ASN 1193 H -0.00 0.27 0.15 -0.55 8.53 8.40 1h6pB1 ASN 1193 HA -0.00 0.13 0.57 -0.75 4.76 4.71 1h6pB1 ASP 1194 H -0.00 0.13 -0.02 -0.55 8.40 7.96 1h6pB1 ASP 1194 HA -0.01 0.11 0.45 -0.75 4.63 4.42 1h6pB1 ASP 1194 HB2 -0.01 0.02 0.09 -0.04 2.71 2.77 1h6pB1 ASP 1194 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1h6pB1 LEU 1195 H -0.00 0.08 -0.37 -0.55 8.37 7.53 1h6pB1 LEU 1195 HA -0.01 0.08 0.28 -0.75 4.35 3.95 1h6pB1 LEU 1196 H -0.00 0.28 -0.33 -0.55 8.37 7.77 1h6pB1 LEU 1196 HA -0.00 0.05 0.35 -0.75 4.35 3.98 1h6pB1 ASN 1197 H -0.00 0.36 -0.15 -0.55 8.53 8.19 1h6pB1 ASN 1197 HA -0.01 0.00 0.34 -0.75 4.76 4.34 1h6pB1 ILE 1198 H -0.01 0.61 -0.17 -0.55 8.25 8.13 1h6pB1 ILE 1198 HA -0.00 0.02 0.37 -0.75 4.18 3.81 1h6pB1 ILE 1198 HB -0.01 0.12 0.11 -0.04 1.89 2.07 1h6pB1 ILE 1198 HG12 -0.04 -0.04 -0.01 -0.04 1.49 1.36 1h6pB1 ILE 1198 HG13 -0.02 0.26 0.05 -0.04 1.21 1.46 1h6pB1 ILE 1198 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.73 1h6pB1 ILE 1198 HD13 -0.04 -0.04 -0.09 -0.04 0.88 0.68 1h6pB1 ILE 1199 H -0.00 0.69 -0.06 -0.55 8.25 8.32 1h6pB1 ILE 1199 HA 0.01 0.00 0.37 -0.75 4.18 3.81 1h6pB1 ILE 1199 HB -0.00 0.06 0.16 -0.04 1.89 2.07 1h6pB1 ILE 1199 HG12 0.00 -0.05 0.00 -0.04 1.49 1.41 1h6pB1 ILE 1199 HG13 -0.00 0.33 0.06 -0.04 1.21 1.56 1h6pB1 ILE 1199 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.74 1h6pB1 ILE 1199 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.72 1h6pB1 ARG 1200 H -0.01 0.79 -0.00 -0.55 8.46 8.69 1h6pB1 ARG 1200 HA -0.02 -0.00 0.39 -0.75 4.34 3.95 1h6pB1 GLU 1201 H -0.00 0.82 -0.14 -0.55 8.60 8.74 1h6pB1 GLU 1201 HA -0.02 -0.03 0.43 -0.75 4.29 3.92 1h6pB1 LYS 1202 H 0.02 0.55 -0.31 -0.55 8.42 8.13 1h6pB1 LYS 1202 HA 0.25 -0.09 0.40 -0.75 4.32 4.12 1h6pB1 ASN 1203 H -0.07 0.42 -0.95 -0.55 8.53 7.38 1h6pB1 ASN 1203 HA -0.17 0.02 0.52 -0.75 4.76 4.38 1h6pB1 LEU 1204 H -0.41 0.12 -0.87 -0.55 8.37 6.67 1h6pB1 LEU 1204 HA -0.79 -0.04 0.28 -0.75 4.35 3.05 1h6pB1 ALA 1205 H -0.11 0.49 0.10 -0.55 8.40 8.34 1h6pB1 ALA 1205 HA -0.13 0.10 0.86 -0.75 4.34 4.42 1h6pB1 ALA 1205 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.31 1h6pB1 HIS 1206 H -0.09 0.18 0.09 -0.55 8.41 8.04 1h6pB1 HIS 1206 HA 0.05 0.18 0.71 -0.75 4.63 4.81 1h6pB1 HIS 1206 HB2 0.05 0.02 0.07 -0.04 3.26 3.35 1h6pB1 HIS 1206 HB3 0.03 0.02 -0.01 -0.04 3.20 3.21 1h6pB1 HIS 1206 HD2 0.08 -0.01 0.01 -0.04 6.97 7.00 1h6pB1 HIS 1206 HE1 -0.12 0.20 0.05 -0.04 7.75 7.84 1h6pB1 PRO 1207 HA 0.06 0.09 0.35 -0.51 4.44 4.43 1h6pB1 PRO 1207 HB2 0.03 0.03 -0.00 -0.04 2.28 2.30 1h6pB1 PRO 1207 HB3 0.04 0.03 0.13 -0.04 2.02 2.17 1h6pB1 PRO 1207 HG2 0.04 0.06 0.06 -0.04 2.03 2.15 1h6pB1 PRO 1207 HG3 0.07 0.06 0.04 -0.04 2.03 2.15 1h6pB1 PRO 1207 HD2 0.03 0.11 0.10 -0.04 3.68 3.88 1h6pB1 PRO 1207 HD3 0.13 0.06 0.18 -0.04 3.65 3.98 1h6pB1 VAL 1208 H 0.05 0.22 -1.22 -0.55 8.24 6.74 1h6pB1 VAL 1208 HA 0.02 0.17 0.94 -0.75 4.13 4.51 1h6pB1 VAL 1208 HB 0.02 0.13 0.09 -0.04 2.12 2.32 1h6pB1 VAL 1208 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1h6pB1 VAL 1208 HG23 0.01 -0.01 -0.20 -0.04 0.95 0.71 1h6pB1 ILE 1209 H 0.03 0.24 0.02 -0.55 8.25 7.99 1h6pB1 ILE 1209 HA 0.03 0.03 0.30 -0.75 4.18 3.79 1h6pB1 ILE 1209 HB 0.01 -0.01 -0.03 -0.04 1.89 1.82 1h6pB1 ILE 1209 HG12 0.03 -0.02 0.10 -0.04 1.49 1.56 1h6pB1 ILE 1209 HG13 0.01 -0.02 -0.00 -0.04 1.21 1.16 1h6pB1 ILE 1209 HG23 -0.01 0.00 -0.34 -0.04 0.93 0.54 1h6pB1 ILE 1209 HD13 -0.03 -0.00 -0.09 -0.04 0.88 0.72 1h6pB1 GLN 1210 H 0.04 0.40 -1.11 -0.55 8.47 7.26 1h6pB1 GLN 1210 HA -0.06 -0.00 0.43 -0.75 4.36 3.97 1h6pB1 ASN 1211 H 0.06 -0.11 -1.43 -0.55 8.53 6.49 1h6pB1 ASN 1211 HA 0.10 0.22 0.73 -0.75 4.76 5.05 1h6pB1 ASN 1211 HB2 0.06 -0.07 -0.01 -0.04 2.88 2.82 1h6pB1 ASN 1211 HB3 0.06 -0.01 0.13 -0.04 2.79 2.93 1h6pB1 ASN 1211 HD21 0.05 -0.01 -0.08 -0.04 7.03 6.94 1h6pB1 ASN 1211 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.67 1h6pB1 PHE 1212 H 0.31 0.20 -0.41 -0.55 8.34 7.89 1h6pB1 PHE 1212 HA 0.01 0.12 0.67 -0.75 4.62 4.67 1h6pB1 PHE 1212 HB2 -0.00 -0.05 0.08 -0.04 3.15 3.14 1h6pB1 PHE 1212 HB3 -0.01 0.12 0.01 -0.04 3.06 3.14 1h6pB1 PHE 1212 HD2 -0.02 0.01 -0.18 -0.04 7.28 7.05 1h6pB1 PHE 1212 HE2 -0.13 0.01 -0.12 -0.04 7.38 7.09 1h6pB1 PHE 1212 HZ -0.00 0.03 -0.08 -0.04 7.32 7.22 1h6pB1 SER 1213 H -0.27 0.16 0.11 -0.55 8.46 7.91 1h6pB1 SER 1213 HA -0.16 0.27 1.01 -0.75 4.49 4.87 1h6pB1 SER 1213 HB2 -0.07 0.17 0.00 -0.04 3.95 4.01 1h6pB1 SER 1213 HB3 -0.14 0.00 0.16 -0.04 3.93 3.91 1h6pB1 TYR 1214 H -0.09 0.30 0.15 -0.55 8.29 8.10 1h6pB1 TYR 1214 HA -0.32 0.11 0.45 -0.75 4.56 4.04 1h6pB1 TYR 1214 HB2 -0.03 0.10 0.12 -0.04 3.06 3.21 1h6pB1 TYR 1214 HB3 -0.08 0.02 0.05 -0.04 2.98 2.92 1h6pB1 TYR 1214 HD2 0.06 0.00 -0.07 -0.04 7.15 7.10 1h6pB1 TYR 1214 HE2 0.05 0.10 -0.08 -0.04 6.85 6.89 1h6pB1 GLU 1215 H -0.04 0.11 -0.08 -0.55 8.60 8.05 1h6pB1 GLU 1215 HA -0.05 0.12 0.41 -0.75 4.29 4.02 1h6pB1 GLU 1215 HB2 -0.03 -0.03 0.13 -0.04 2.09 2.12 1h6pB1 GLU 1215 HB3 -0.03 0.06 -0.05 -0.04 1.99 1.93 1h6pB1 GLU 1215 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 1h6pB1 GLU 1215 HG3 0.01 0.06 0.03 -0.04 2.34 2.40 1h6pB1 THR 1216 H -0.11 0.06 -0.21 -0.55 8.28 7.46 1h6pB1 THR 1216 HA -0.06 0.08 0.34 -0.75 4.39 3.99 1h6pB1 THR 1216 HB -0.12 0.08 0.07 -0.04 4.32 4.31 1h6pB1 THR 1216 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.13 1h6pB1 PHE 1217 H -0.16 0.30 -0.44 -0.55 8.34 7.49 1h6pB1 PHE 1217 HA -0.16 0.03 0.47 -0.75 4.62 4.21 1h6pB1 PHE 1217 HB2 -0.32 -0.01 0.07 -0.04 3.15 2.85 1h6pB1 PHE 1217 HB3 -0.59 0.08 0.21 -0.04 3.06 2.72 1h6pB1 PHE 1217 HD2 -0.65 0.01 -0.02 -0.04 7.28 6.58 1h6pB1 PHE 1217 HE2 -0.10 -0.01 -0.15 -0.04 7.38 7.08 1h6pB1 PHE 1217 HZ -0.04 -0.02 -0.05 -0.04 7.32 7.17 1h6pB1 GLN 1218 H -0.33 0.71 0.02 -0.55 8.47 8.32 1h6pB1 GLN 1218 HA -0.57 -0.01 0.35 -0.75 4.36 3.38 1h6pB1 GLN 1218 HB2 -0.14 0.08 0.20 -0.04 2.15 2.26 1h6pB1 GLN 1218 HB3 0.03 -0.04 -0.03 -0.04 2.02 1.94 1h6pB1 GLN 1218 HG2 -0.18 -0.03 -0.06 -0.04 2.40 2.09 1h6pB1 GLN 1218 HG3 -0.46 0.21 0.06 -0.04 2.39 2.16 1h6pB1 GLN 1218 HE21 -0.72 0.00 0.01 -0.04 6.97 6.22 1h6pB1 GLN 1218 HE22 -0.02 0.03 -0.19 -0.04 7.69 7.48 1h6pB1 GLN 1219 H -0.09 0.61 -0.06 -0.55 8.47 8.39 1h6pB1 GLN 1219 HA 0.08 0.03 0.40 -0.75 4.36 4.11 1h6pB1 GLN 1219 HB2 -0.04 0.05 0.08 -0.04 2.15 2.20 1h6pB1 GLN 1219 HB3 -0.02 -0.02 0.03 -0.04 2.02 1.97 1h6pB1 GLN 1219 HG2 -0.01 0.08 0.07 -0.04 2.40 2.50 1h6pB1 GLN 1219 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.33 1h6pB1 GLN 1219 HE21 -0.08 0.37 0.04 -0.04 6.97 7.26 1h6pB1 GLN 1219 HE22 -0.02 -0.09 0.03 -0.04 7.69 7.56 1h6pB1 LYS 1220 H -0.12 0.39 -0.41 -0.55 8.42 7.73 1h6pB1 LYS 1220 HA -0.03 0.03 0.48 -0.75 4.32 4.04 1h6pB1 LYS 1220 HB2 -0.04 0.23 0.19 -0.04 1.87 2.20 1h6pB1 LYS 1220 HB3 -0.07 0.05 0.07 -0.04 1.79 1.80 1h6pB1 LYS 1220 HG2 -0.00 -0.05 -0.00 -0.04 1.46 1.36 1h6pB1 LYS 1220 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.45 1h6pB1 LYS 1220 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.64 1h6pB1 LYS 1220 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1h6pB1 LYS 1220 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 1h6pB1 LYS 1220 HE3 0.00 0.19 -0.01 -0.04 2.99 3.14 1h6pB1 MET 1221 H -0.29 0.54 -0.08 -0.55 8.47 8.09 1h6pB1 MET 1221 HA -0.07 0.01 0.51 -0.75 4.52 4.21 1h6pB1 MET 1221 HB2 -0.38 0.15 0.17 -0.04 2.15 2.05 1h6pB1 MET 1221 HB3 -0.19 -0.06 0.00 -0.04 2.03 1.74 1h6pB1 MET 1221 HG2 -0.89 0.20 0.04 -0.04 2.63 1.93 1h6pB1 MET 1221 HG3 -0.59 -0.05 -0.02 -0.04 2.56 1.86 1h6pB1 MET 1221 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.96 1h6pB1 LEU 1222 H -0.11 0.57 -0.14 -0.55 8.37 8.15 1h6pB1 LEU 1222 HA -0.22 -0.02 0.33 -0.75 4.35 3.69 1h6pB1 LEU 1222 HB2 -0.14 0.00 0.04 -0.04 1.64 1.50 1h6pB1 LEU 1222 HB3 0.00 0.16 0.11 -0.04 1.64 1.87 1h6pB1 LEU 1222 HG -0.10 -0.01 -0.28 -0.04 1.64 1.21 1h6pB1 LEU 1222 HD13 -0.34 -0.02 0.01 -0.04 0.93 0.54 1h6pB1 LEU 1222 HD23 0.08 0.01 -0.08 -0.04 0.89 0.86 1h6pB1 ARG 1223 H -0.04 0.46 -0.23 -0.55 8.46 8.10 1h6pB1 ARG 1223 HA -0.06 0.01 0.40 -0.75 4.34 3.93 1h6pB1 ARG 1223 HB2 -0.01 0.10 0.15 -0.04 1.90 2.11 1h6pB1 ARG 1223 HB3 -0.03 -0.04 0.02 -0.04 1.80 1.71 1h6pB1 ARG 1223 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.58 1h6pB1 ARG 1223 HG3 -0.03 0.26 0.11 -0.04 1.67 1.97 1h6pB1 ARG 1223 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1h6pB1 ARG 1223 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.13 1h6pB1 PHE 1224 H 0.10 0.44 -0.24 -0.55 8.34 8.09 1h6pB1 PHE 1224 HA -0.08 -0.00 0.39 -0.75 4.62 4.18 1h6pB1 PHE 1224 HB2 -0.04 -0.02 0.15 -0.04 3.15 3.19 1h6pB1 PHE 1224 HB3 -0.07 0.15 0.23 -0.04 3.06 3.33 1h6pB1 PHE 1224 HD2 -0.02 0.00 -0.01 -0.04 7.28 7.22 1h6pB1 PHE 1224 HE2 0.03 0.10 -0.02 -0.04 7.38 7.45 1h6pB1 PHE 1224 HZ -0.05 -0.06 -0.09 -0.04 7.32 7.08 1h6pB1 LEU 1225 H 0.01 0.59 -0.08 -0.55 8.37 8.35 1h6pB1 LEU 1225 HA -0.31 -0.01 0.36 -0.75 4.35 3.64 1h6pB1 LEU 1225 HB2 -0.11 0.11 0.14 -0.04 1.64 1.73 1h6pB1 LEU 1225 HB3 -0.09 -0.07 -0.01 -0.04 1.64 1.43 1h6pB1 LEU 1225 HG 0.10 0.10 0.05 -0.04 1.64 1.85 1h6pB1 LEU 1225 HD13 -0.10 -0.03 -0.10 -0.04 0.93 0.67 1h6pB1 LEU 1225 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.75 1h6pB1 GLU 1226 H -0.12 0.70 -0.08 -0.55 8.60 8.54 1h6pB1 GLU 1226 HA -0.06 -0.01 0.42 -0.75 4.29 3.88 1h6pB1 GLU 1226 HB2 -0.10 0.07 0.11 -0.04 2.09 2.13 1h6pB1 GLU 1226 HB3 -0.08 -0.04 0.02 -0.04 1.99 1.85 1h6pB1 GLU 1226 HG2 -0.12 -0.07 0.01 -0.04 2.34 2.12 1h6pB1 GLU 1226 HG3 -0.12 0.22 0.05 -0.04 2.34 2.45 1h6pB1 SER 1227 H -0.25 0.53 -0.28 -0.55 8.46 7.92 1h6pB1 SER 1227 HA -0.18 -0.01 0.37 -0.75 4.49 3.91 1h6pB1 SER 1227 HB2 -0.30 -0.12 0.14 -0.04 3.95 3.64 1h6pB1 SER 1227 HB3 -0.24 0.07 0.16 -0.04 3.93 3.88 1h6pB1 HIS 1228 H -0.23 0.37 -0.63 -0.55 8.41 7.38 1h6pB1 HIS 1228 HA -0.02 0.14 0.87 -0.75 4.63 4.87 1h6pB1 HIS 1228 HB2 -0.36 0.08 0.06 -0.04 3.26 3.00 1h6pB1 HIS 1228 HB3 0.02 -0.06 0.16 -0.04 3.20 3.28 1h6pB1 HIS 1228 HD2 -1.08 0.06 -0.07 -0.04 6.97 5.83 1h6pB1 HIS 1228 HE1 -0.06 -0.09 -0.04 -0.04 7.75 7.52 1h6pB1 LEU 1229 H 0.01 0.58 -0.10 -0.55 8.37 8.32 1h6pB1 LEU 1229 HA 0.20 0.07 0.96 -0.75 4.35 4.83 1h6pB1 LEU 1229 HB2 0.07 0.13 0.14 -0.04 1.64 1.95 1h6pB1 LEU 1229 HB3 0.19 -0.03 0.11 -0.04 1.64 1.86 1h6pB1 LEU 1229 HG 0.12 0.19 -0.12 -0.04 1.64 1.80 1h6pB1 LEU 1229 HD13 0.24 -0.04 -0.06 -0.04 0.93 1.02 1h6pB1 LEU 1229 HD23 0.36 -0.01 -0.05 -0.04 0.89 1.16 1h6pB1 ASP 1230 H 0.12 0.03 0.16 -0.55 8.40 8.16 1h6pB1 ASP 1230 HA 0.05 0.09 0.47 -0.75 4.63 4.49 1h6pB1 ASP 1230 HB2 0.06 0.05 0.14 -0.04 2.71 2.92 1h6pB1 ASP 1230 HB3 0.09 0.02 0.09 -0.04 2.70 2.87 1h6pB1 ASP 1231 H 0.04 0.06 0.18 -0.55 8.40 8.13 1h6pB1 ASP 1231 HA 0.04 0.24 0.70 -0.75 4.63 4.86 1h6pB1 ASP 1231 HB2 0.01 0.10 0.04 -0.04 2.71 2.82 1h6pB1 ASP 1231 HB3 0.02 -0.06 0.10 -0.04 2.70 2.73 1h6pB1 ALA 1232 H 0.06 -0.07 -0.08 -0.55 8.40 7.76 1h6pB1 ALA 1232 HA 0.05 -0.00 0.34 -0.75 4.34 3.97 1h6pB1 ALA 1232 HB3 0.07 0.01 0.02 -0.04 1.41 1.46 1h6pB1 GLU 1233 H 0.03 0.06 0.16 -0.55 8.60 8.30 1h6pB1 GLU 1233 HA 0.00 0.19 0.60 -0.75 4.29 4.33 1h6pB1 GLU 1233 HB2 -0.00 0.05 0.09 -0.04 2.09 2.20 1h6pB1 GLU 1233 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.95 1h6pB1 GLU 1233 HG2 -0.10 0.02 -0.14 -0.04 2.34 2.08 1h6pB1 GLU 1233 HG3 -0.17 0.03 0.05 -0.04 2.34 2.21 1h6pB1 PRO 1234 HA 0.09 0.07 0.45 -0.51 4.44 4.55 1h6pB1 PRO 1234 HB2 0.10 -0.21 0.10 -0.04 2.28 2.23 1h6pB1 PRO 1234 HB3 0.15 0.04 -0.08 -0.04 2.02 2.09 1h6pB1 PRO 1234 HG2 -0.14 0.07 0.17 -0.04 2.03 2.09 1h6pB1 PRO 1234 HG3 0.11 0.17 0.05 -0.04 2.03 2.33 1h6pB1 PRO 1234 HD2 -0.49 0.03 0.22 -0.04 3.68 3.40 1h6pB1 PRO 1234 HD3 -0.13 0.30 0.28 -0.04 3.65 4.06 1h6pB1 TYR 1235 H 0.12 0.20 0.18 -0.55 8.29 8.23 1h6pB1 TYR 1235 HA -0.17 0.11 0.38 -0.75 4.56 4.13 1h6pB1 TYR 1235 HB2 -0.21 0.06 0.15 -0.04 3.06 3.02 1h6pB1 TYR 1235 HB3 -0.52 -0.03 0.14 -0.04 2.98 2.53 1h6pB1 TYR 1235 HD2 -1.12 -0.00 -0.02 -0.04 7.15 5.97 1h6pB1 TYR 1235 HE2 -0.92 0.03 -0.03 -0.04 6.85 5.88 1h6pB1 LEU 1236 H -0.11 0.11 -0.22 -0.55 8.37 7.59 1h6pB1 LEU 1236 HA -0.55 0.11 0.44 -0.75 4.35 3.59 1h6pB1 LEU 1236 HB2 -0.21 -0.02 0.04 -0.04 1.64 1.42 1h6pB1 LEU 1236 HB3 -0.66 0.06 -0.07 -0.04 1.64 0.93 1h6pB1 LEU 1236 HG -0.26 0.05 -0.02 -0.04 1.64 1.36 1h6pB1 LEU 1236 HD13 -0.11 -0.00 -0.08 -0.04 0.93 0.70 1h6pB1 LEU 1236 HD23 -0.08 0.04 -0.13 -0.04 0.89 0.67 1h6pB1 LEU 1237 H -0.02 0.18 -0.20 -0.55 8.37 7.78 1h6pB1 LEU 1237 HA -0.04 0.08 0.47 -0.75 4.35 4.11 1h6pB1 LEU 1237 HB2 0.09 -0.02 0.11 -0.04 1.64 1.78 1h6pB1 LEU 1237 HB3 -0.11 0.13 0.10 -0.04 1.64 1.72 1h6pB1 LEU 1237 HG -0.07 -0.00 -0.17 -0.04 1.64 1.36 1h6pB1 LEU 1237 HD13 0.07 -0.00 0.03 -0.04 0.93 0.98 1h6pB1 LEU 1237 HD23 -0.26 0.01 -0.00 -0.04 0.89 0.59 1h6pB1 THR 1238 H -0.17 0.46 -0.21 -0.55 8.28 7.82 1h6pB1 THR 1238 HA -0.11 0.03 0.32 -0.75 4.39 3.87 1h6pB1 THR 1238 HB -0.24 0.16 0.12 -0.04 4.32 4.32 1h6pB1 THR 1238 HG23 -0.09 -0.01 -0.09 -0.04 1.22 0.99 1h6pB1 MET 1239 H -0.44 0.44 -0.18 -0.55 8.47 7.74 1h6pB1 MET 1239 HA -0.25 0.04 0.43 -0.75 4.52 3.98 1h6pB1 MET 1239 HB2 -0.47 0.06 0.10 -0.04 2.15 1.80 1h6pB1 MET 1239 HB3 -0.33 -0.01 0.01 -0.04 2.03 1.66 1h6pB1 MET 1239 HG2 -1.32 0.29 0.08 -0.04 2.63 1.64 1h6pB1 MET 1239 HG3 -0.92 -0.05 -0.01 -0.04 2.56 1.54 1h6pB1 MET 1239 HE3 -0.13 0.00 -0.02 -0.04 2.10 1.91 1h6pB1 ALA 1240 H -0.24 0.48 -0.23 -0.55 8.40 7.86 1h6pB1 ALA 1240 HA -0.14 0.02 0.38 -0.75 4.34 3.84 1h6pB1 ALA 1240 HB3 -0.14 0.02 0.11 -0.04 1.41 1.36 1h6pB1 LYS 1241 H -0.11 0.63 -0.12 -0.55 8.42 8.27 1h6pB1 LYS 1241 HA -0.05 -0.00 0.43 -0.75 4.32 3.95 1h6pB1 LYS 1241 HB2 -0.07 0.12 0.13 -0.04 1.87 2.01 1h6pB1 LYS 1241 HB3 -0.05 -0.04 -0.00 -0.04 1.79 1.67 1h6pB1 LYS 1241 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.37 1h6pB1 LYS 1241 HG3 -0.05 0.06 0.03 -0.04 1.46 1.46 1h6pB1 LYS 1241 HD2 -0.05 -0.01 -0.06 -0.04 1.69 1.52 1h6pB1 LYS 1241 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1h6pB1 LYS 1241 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.91 1h6pB1 LYS 1241 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1h6pB1 LYS 1242 H -0.10 0.43 -0.22 -0.55 8.42 7.97 1h6pB1 LYS 1242 HA -0.05 0.04 0.48 -0.75 4.32 4.04 1h6pB1 LYS 1242 HB2 -0.11 0.06 0.15 -0.04 1.87 1.93 1h6pB1 LYS 1242 HB3 -0.07 -0.04 0.04 -0.04 1.79 1.68 1h6pB1 LYS 1242 HG2 -0.05 -0.03 0.03 -0.04 1.46 1.37 1h6pB1 LYS 1242 HG3 -0.07 0.05 0.03 -0.04 1.46 1.43 1h6pB1 LYS 1242 HD2 -0.09 -0.01 -0.08 -0.04 1.69 1.47 1h6pB1 LYS 1242 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 1h6pB1 LYS 1242 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 1h6pB1 LYS 1242 HE3 -0.05 0.00 -0.02 -0.04 2.99 2.88 1h6pB1 ALA 1243 H -0.09 0.42 -0.37 -0.55 8.40 7.82 1h6pB1 ALA 1243 HA -0.06 0.01 0.53 -0.75 4.34 4.07 1h6pB1 ALA 1243 HB3 -0.08 -0.00 0.10 -0.04 1.41 1.39 1h6pB1 LEU 1244 H -0.05 0.24 -0.85 -0.55 8.37 7.16 1h6pB1 LEU 1244 HA -0.03 0.12 0.16 -0.75 4.35 3.85