============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 8 0.900 11.758 40.735 64.762 -99.200 -91.000 HIS 25 0.900 28.769 22.750 54.242 -99.200 -91.000 HIS 34 0.900 20.725 46.661 47.101 -99.200 -91.000 HIS 53 0.900 10.529 17.850 47.597 -99.200 -91.000 TYR 88 0.840 21.509 26.408 38.369 -99.200 -91.000 PHE 92 1.000 8.994 32.543 43.904 -99.200 -91.000 HIS 117 0.900 18.047 43.124 45.880 -99.200 -91.000 PHE 118 1.000 14.142 40.811 52.478 -99.200 -91.000 TRP 119 1.040 13.039 45.637 45.825 -99.200 -91.000 TRP6 119 1.020 14.168 43.851 44.764 -99.200 -91.000 PHE 124 1.000 1.618 42.451 52.635 -99.200 -91.000 PHE 125 1.000 6.881 44.339 56.681 -99.200 -91.000 PHE 130 1.000 15.089 46.015 55.941 -99.200 -91.000 HIS 137 0.900 22.470 47.931 68.122 -99.200 -91.000 PHE 153 1.000 24.081 47.249 57.315 -99.200 -91.000 TRP 164 1.040 30.931 44.290 62.977 -99.200 -91.000 TRP6 164 1.020 29.017 44.491 61.597 -99.200 -91.000 TYR 166 0.840 33.217 39.529 67.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s14A1 THR 1027 HA 0.05 -0.14 0.18 -0.75 4.39 3.73 1s14A1 THR 1027 HB 0.01 0.04 -0.05 -0.04 4.32 4.28 1s14A1 THR 1027 HG23 0.12 0.02 -0.19 -0.04 1.22 1.13 1s14A1 ASP 1028 H -0.13 0.01 0.09 -0.55 8.40 7.81 1s14A1 ASP 1028 HA -0.10 0.12 0.56 -0.75 4.63 4.46 1s14A1 ASP 1028 HB2 -0.50 0.07 0.13 -0.04 2.71 2.37 1s14A1 ASP 1028 HB3 -0.70 -0.09 0.17 -0.04 2.70 2.04 1s14A1 THR 1029 H -0.02 0.17 0.18 -0.55 8.28 8.05 1s14A1 THR 1029 HA 0.29 0.26 0.96 -0.75 4.39 5.14 1s14A1 THR 1029 HB -0.16 0.22 0.35 -0.04 4.32 4.68 1s14A1 THR 1029 HG23 -0.22 0.04 -0.12 -0.04 1.22 0.87 1s14A1 THR 1030 H 0.03 0.06 -0.08 -0.55 8.28 7.73 1s14A1 THR 1030 HA 0.05 0.09 0.56 -0.75 4.39 4.33 1s14A1 THR 1030 HB 0.01 -0.05 0.06 -0.04 4.32 4.29 1s14A1 THR 1030 HG23 0.01 0.01 0.00 -0.04 1.22 1.21 1s14A1 ARG 1031 H 0.08 0.21 -0.04 -0.55 8.46 8.16 1s14A1 ARG 1031 HA -0.09 0.52 0.48 -0.75 4.34 4.50 1s14A1 ARG 1031 HB2 -0.18 0.23 0.13 -0.04 1.90 2.03 1s14A1 ARG 1031 HB3 -0.05 0.15 -0.02 -0.04 1.80 1.85 1s14A1 ARG 1031 HG2 0.00 -0.10 -0.08 -0.04 1.67 1.45 1s14A1 ARG 1031 HG3 -0.05 -0.26 -0.06 -0.04 1.67 1.26 1s14A1 ARG 1031 HD2 -0.01 -0.12 -0.01 -0.04 3.22 3.04 1s14A1 ARG 1031 HD3 -0.01 0.16 -0.10 -0.04 3.22 3.23 1s14A1 PRO 1032 HA -0.43 0.16 0.53 -0.51 4.44 4.19 1s14A1 PRO 1032 HB2 -0.77 -0.04 0.08 -0.04 2.28 1.51 1s14A1 PRO 1032 HB3 -1.11 0.09 0.06 -0.04 2.02 1.02 1s14A1 PRO 1032 HG2 -2.02 -0.12 -0.15 -0.04 2.03 -0.30 1s14A1 PRO 1032 HG3 -0.93 0.30 -0.04 -0.04 2.03 1.33 1s14A1 PRO 1032 HD2 -0.49 0.27 -0.11 -0.04 3.68 3.31 1s14A1 PRO 1032 HD3 -0.68 0.29 0.10 -0.04 3.65 3.32 1s14A1 ASN 1033 H -0.15 0.13 -0.45 -0.55 8.53 7.52 1s14A1 ASN 1033 HA 0.26 0.05 0.30 -0.75 4.76 4.62 1s14A1 ASN 1033 HB2 0.12 0.03 0.06 -0.04 2.88 3.04 1s14A1 ASN 1033 HB3 0.09 0.06 -0.09 -0.04 2.79 2.81 1s14A1 ASN 1033 HD21 0.06 0.34 0.11 -0.04 7.03 7.50 1s14A1 ASN 1033 HD22 0.04 0.03 -0.14 -0.04 7.74 7.63 1s14A1 HIS 1034 H 0.31 0.23 -0.08 -0.55 8.41 8.32 1s14A1 HIS 1034 HA 0.04 0.04 0.37 -0.75 4.63 4.34 1s14A1 HIS 1034 HB2 0.07 0.16 0.14 -0.04 3.26 3.59 1s14A1 HIS 1034 HB3 0.05 0.06 0.00 -0.04 3.20 3.26 1s14A1 HIS 1034 HD2 0.02 0.07 0.04 -0.04 6.97 7.05 1s14A1 HIS 1034 HE1 0.01 0.01 -0.00 -0.04 7.75 7.73 1s14A1 LEU 1035 H 0.18 0.21 -0.38 -0.55 8.37 7.84 1s14A1 LEU 1035 HA 0.07 0.05 0.38 -0.75 4.35 4.10 1s14A1 LEU 1035 HB2 0.21 0.06 0.03 -0.04 1.64 1.89 1s14A1 LEU 1035 HB3 0.19 0.20 0.13 -0.04 1.64 2.12 1s14A1 LEU 1035 HG -0.39 -0.05 -0.25 -0.04 1.64 0.91 1s14A1 LEU 1035 HD13 -0.06 -0.02 -0.17 -0.04 0.93 0.64 1s14A1 LEU 1035 HD23 0.29 0.03 -0.10 -0.04 0.89 1.06 1s14A1 GLY 1036 H 0.32 0.48 -0.08 -0.55 8.43 8.60 1s14A1 GLY 1036 HA2 0.42 0.02 0.40 -0.51 4.01 4.34 1s14A1 GLY 1036 HA3 0.39 0.04 0.30 -0.51 4.01 4.23 1s14A1 GLN 1037 H 0.09 0.58 -0.11 -0.55 8.47 8.48 1s14A1 GLN 1037 HA 0.01 -0.01 0.36 -0.75 4.36 3.97 1s14A1 GLN 1037 HB2 -0.08 0.10 0.10 -0.04 2.15 2.23 1s14A1 GLN 1037 HB3 -0.07 0.00 0.01 -0.04 2.02 1.92 1s14A1 GLN 1037 HG2 -0.03 0.10 -0.06 -0.04 2.40 2.37 1s14A1 GLN 1037 HG3 -0.14 -0.01 -0.06 -0.04 2.39 2.14 1s14A1 GLN 1037 HE21 -0.09 0.07 0.01 -0.04 6.97 6.91 1s14A1 GLN 1037 HE22 -0.05 -0.05 -0.05 -0.04 7.69 7.50 1s14A1 GLU 1038 H 0.02 0.46 -0.36 -0.55 8.60 8.18 1s14A1 GLU 1038 HA -0.01 0.05 0.50 -0.75 4.29 4.09 1s14A1 GLU 1038 HB2 -0.01 0.16 0.18 -0.04 2.09 2.38 1s14A1 GLU 1038 HB3 -0.02 -0.07 0.02 -0.04 1.99 1.88 1s14A1 GLU 1038 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 1s14A1 GLU 1038 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 1s14A1 VAL 1039 H 0.00 0.39 -0.19 -0.55 8.24 7.90 1s14A1 VAL 1039 HA -0.02 0.04 0.51 -0.75 4.13 3.91 1s14A1 VAL 1039 HB 0.09 0.12 0.15 -0.04 2.12 2.45 1s14A1 VAL 1039 HG13 0.09 -0.01 -0.05 -0.04 0.97 0.96 1s14A1 VAL 1039 HG23 -0.26 0.04 0.00 -0.04 0.95 0.69 1s14A1 ILE 1040 H 0.04 0.60 -0.06 -0.55 8.25 8.29 1s14A1 ILE 1040 HA 0.04 0.01 0.40 -0.75 4.18 3.87 1s14A1 ILE 1040 HB 0.01 0.07 0.13 -0.04 1.89 2.07 1s14A1 ILE 1040 HG12 0.04 -0.02 -0.04 -0.04 1.49 1.43 1s14A1 ILE 1040 HG13 0.06 0.03 -0.01 -0.04 1.21 1.25 1s14A1 ILE 1040 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1s14A1 ILE 1040 HD13 0.00 -0.03 -0.19 -0.04 0.88 0.62 1s14A1 ASP 1041 H 0.00 0.61 -0.21 -0.55 8.40 8.26 1s14A1 ASP 1041 HA 0.00 0.01 0.34 -0.75 4.63 4.23 1s14A1 ASP 1041 HB2 -0.00 0.13 0.13 -0.04 2.71 2.92 1s14A1 ASP 1041 HB3 -0.00 -0.03 -0.02 -0.04 2.70 2.60 1s14A1 ASN 1042 H 0.01 0.35 -0.41 -0.55 8.53 7.93 1s14A1 ASN 1042 HA 0.01 0.06 0.48 -0.75 4.76 4.56 1s14A1 ASN 1042 HB2 0.01 0.15 0.12 -0.04 2.88 3.12 1s14A1 ASN 1042 HB3 0.01 -0.07 0.01 -0.04 2.79 2.70 1s14A1 ASN 1042 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 1s14A1 ASN 1042 HD22 -0.01 -0.05 0.02 -0.04 7.74 7.65 1s14A1 SER 1043 H 0.03 0.40 -0.26 -0.55 8.46 8.08 1s14A1 SER 1043 HA 0.03 -0.01 0.50 -0.75 4.49 4.26 1s14A1 SER 1043 HB2 0.04 0.19 0.18 -0.04 3.95 4.32 1s14A1 SER 1043 HB3 0.04 -0.04 -0.05 -0.04 3.93 3.84 1s14A1 VAL 1044 H 0.02 0.61 -0.00 -0.55 8.24 8.32 1s14A1 VAL 1044 HA 0.03 0.02 0.36 -0.75 4.13 3.80 1s14A1 VAL 1044 HB 0.01 0.07 0.05 -0.04 2.12 2.21 1s14A1 VAL 1044 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1s14A1 VAL 1044 HG23 0.02 0.06 -0.06 -0.04 0.95 0.93 1s14A1 ASP 1045 H 0.02 0.45 -0.40 -0.55 8.40 7.92 1s14A1 ASP 1045 HA 0.02 0.05 0.38 -0.75 4.63 4.33 1s14A1 ASP 1045 HB2 0.02 0.14 0.11 -0.04 2.71 2.95 1s14A1 ASP 1045 HB3 0.03 -0.05 -0.02 -0.04 2.70 2.62 1s14A1 GLU 1046 H 0.04 0.35 -0.44 -0.55 8.60 8.01 1s14A1 GLU 1046 HA 0.12 0.07 0.48 -0.75 4.29 4.20 1s14A1 GLU 1046 HB2 0.05 0.32 0.19 -0.04 2.09 2.62 1s14A1 GLU 1046 HB3 0.09 -0.14 0.02 -0.04 1.99 1.92 1s14A1 GLU 1046 HG2 0.04 0.17 0.06 -0.04 2.34 2.57 1s14A1 GLU 1046 HG3 0.04 -0.16 0.05 -0.04 2.34 2.24 1s14A1 ALA 1047 H 0.04 0.29 -0.20 -0.55 8.40 7.98 1s14A1 ALA 1047 HA 0.03 0.18 0.57 -0.75 4.34 4.36 1s14A1 ALA 1047 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1s14A1 LEU 1048 H 0.02 0.65 0.02 -0.55 8.37 8.50 1s14A1 LEU 1048 HA -0.00 0.09 0.40 -0.75 4.35 4.08 1s14A1 LEU 1048 HB2 0.01 0.03 0.14 -0.04 1.64 1.78 1s14A1 LEU 1048 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 1s14A1 LEU 1048 HG 0.01 0.03 0.02 -0.04 1.64 1.66 1s14A1 LEU 1048 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.78 1s14A1 LEU 1048 HD23 -0.00 0.02 0.06 -0.04 0.89 0.92 1s14A1 ALA 1049 H 0.02 0.26 -0.47 -0.55 8.40 7.66 1s14A1 ALA 1049 HA -0.04 0.08 0.55 -0.75 4.34 4.18 1s14A1 ALA 1049 HB3 0.10 -0.03 0.13 -0.04 1.41 1.56 1s14A1 GLY 1050 H -0.07 0.51 -0.57 -0.55 8.43 7.76 1s14A1 GLY 1050 HA2 -0.08 0.11 0.28 -0.51 4.01 3.81 1s14A1 GLY 1050 HA3 -0.19 0.04 0.53 -0.51 4.01 3.89 1s14A1 HIS 1051 H -0.07 0.43 0.03 -0.55 8.41 8.26 1s14A1 HIS 1051 HA 0.01 0.20 0.85 -0.75 4.63 4.94 1s14A1 HIS 1051 HB2 0.01 -0.08 0.11 -0.04 3.26 3.27 1s14A1 HIS 1051 HB3 0.01 -0.08 0.02 -0.04 3.20 3.11 1s14A1 HIS 1051 HD2 0.01 -0.04 0.00 -0.04 6.97 6.89 1s14A1 HIS 1051 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 1s14A1 ALA 1052 H 0.08 0.30 -0.17 -0.55 8.40 8.06 1s14A1 ALA 1052 HA 0.06 0.31 0.64 -0.75 4.34 4.60 1s14A1 ALA 1052 HB3 0.06 -0.06 -0.16 -0.04 1.41 1.21 1s14A1 LYS 1053 H 0.04 0.09 0.20 -0.55 8.42 8.19 1s14A1 LYS 1053 HA 0.03 0.28 0.83 -0.75 4.32 4.71 1s14A1 LYS 1053 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 1s14A1 LYS 1053 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 1s14A1 LYS 1053 HG2 0.02 0.08 -0.08 -0.04 1.46 1.44 1s14A1 LYS 1053 HG3 0.02 0.06 -0.22 -0.04 1.46 1.28 1s14A1 LYS 1053 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 1s14A1 LYS 1053 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 1s14A1 LYS 1053 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1s14A1 LYS 1053 HE3 0.02 0.07 -0.03 -0.04 2.99 3.02 1s14A1 ARG 1054 H 0.04 -0.03 0.18 -0.55 8.46 8.09 1s14A1 ARG 1054 HA 0.05 0.33 0.97 -0.75 4.34 4.93 1s14A1 ARG 1054 HB2 0.02 0.09 0.08 -0.04 1.90 2.05 1s14A1 ARG 1054 HB3 0.02 0.00 -0.06 -0.04 1.80 1.72 1s14A1 ARG 1054 HG2 0.03 -0.11 -0.22 -0.04 1.67 1.33 1s14A1 ARG 1054 HG3 0.03 0.06 -0.34 -0.04 1.67 1.38 1s14A1 ARG 1054 HD2 0.00 -0.03 -0.13 -0.04 3.22 3.02 1s14A1 ARG 1054 HD3 0.01 0.03 -0.07 -0.04 3.22 3.14 1s14A1 VAL 1055 H 0.06 0.73 0.37 -0.55 8.24 8.86 1s14A1 VAL 1055 HA 0.05 0.27 1.13 -0.75 4.13 4.83 1s14A1 VAL 1055 HB 0.07 -0.01 0.10 -0.04 2.12 2.25 1s14A1 VAL 1055 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.85 1s14A1 VAL 1055 HG23 0.05 -0.02 -0.27 -0.04 0.95 0.66 1s14A1 ASP 1056 H 0.04 0.94 0.46 -0.55 8.40 9.28 1s14A1 ASP 1056 HA 0.05 0.17 1.13 -0.75 4.63 5.22 1s14A1 ASP 1056 HB2 0.00 -0.05 0.11 -0.04 2.71 2.73 1s14A1 ASP 1056 HB3 -0.02 -0.01 -0.01 -0.04 2.70 2.63 1s14A1 VAL 1057 H 0.09 0.65 0.37 -0.55 8.24 8.80 1s14A1 VAL 1057 HA 0.02 0.32 1.20 -0.75 4.13 4.92 1s14A1 VAL 1057 HB 0.28 -0.01 0.22 -0.04 2.12 2.58 1s14A1 VAL 1057 HG13 0.07 -0.02 -0.11 -0.04 0.97 0.87 1s14A1 VAL 1057 HG23 0.08 0.00 -0.13 -0.04 0.95 0.85 1s14A1 ILE 1058 H -0.11 0.73 0.40 -0.55 8.25 8.73 1s14A1 ILE 1058 HA -0.27 0.28 1.25 -0.75 4.18 4.68 1s14A1 ILE 1058 HB -0.30 -0.01 0.11 -0.04 1.89 1.65 1s14A1 ILE 1058 HG12 -0.24 -0.00 -0.02 -0.04 1.49 1.18 1s14A1 ILE 1058 HG13 -0.16 0.02 -0.54 -0.04 1.21 0.49 1s14A1 ILE 1058 HG23 -0.68 -0.01 -0.23 -0.04 0.93 -0.03 1s14A1 ILE 1058 HD13 -0.12 0.01 -0.15 -0.04 0.88 0.59 1s14A1 LEU 1059 H -0.34 0.65 0.39 -0.55 8.37 8.52 1s14A1 LEU 1059 HA -0.29 0.23 0.93 -0.75 4.35 4.46 1s14A1 LEU 1059 HB2 0.01 -0.00 0.07 -0.04 1.64 1.67 1s14A1 LEU 1059 HB3 -0.14 -0.14 0.31 -0.04 1.64 1.64 1s14A1 LEU 1059 HG -0.08 0.05 -0.19 -0.04 1.64 1.39 1s14A1 LEU 1059 HD13 -0.29 0.05 -0.05 -0.04 0.93 0.60 1s14A1 LEU 1059 HD23 0.07 -0.04 -0.01 -0.04 0.89 0.87 1s14A1 HIS 1060 H -0.13 0.70 0.28 -0.55 8.41 8.71 1s14A1 HIS 1060 HA -0.11 0.07 0.50 -0.75 4.63 4.34 1s14A1 HIS 1060 HB2 -0.13 0.01 0.10 -0.04 3.26 3.19 1s14A1 HIS 1060 HB3 -0.01 -0.08 0.05 -0.04 3.20 3.12 1s14A1 HIS 1060 HD2 -0.51 0.07 -0.21 -0.04 6.97 6.28 1s14A1 HIS 1060 HE1 -0.10 0.03 -0.07 -0.04 7.75 7.56 1s14A1 ALA 1061 H 0.07 0.19 0.15 -0.55 8.40 8.26 1s14A1 ALA 1061 HA 0.02 0.09 0.29 -0.75 4.34 3.98 1s14A1 ALA 1061 HB3 0.04 0.05 0.12 -0.04 1.41 1.58 1s14A1 ASP 1062 H 0.12 0.00 -0.34 -0.55 8.40 7.64 1s14A1 ASP 1062 HA 0.09 0.21 0.67 -0.75 4.63 4.85 1s14A1 ASP 1062 HB2 0.19 0.06 0.14 -0.04 2.71 3.07 1s14A1 ASP 1062 HB3 0.15 0.00 0.04 -0.04 2.70 2.85 1s14A1 GLN 1063 H 0.06 0.50 -0.48 -0.55 8.47 8.01 1s14A1 GLN 1063 HA 0.07 0.00 0.30 -0.75 4.36 3.98 1s14A1 GLN 1063 HB2 0.09 0.26 0.03 -0.04 2.15 2.49 1s14A1 GLN 1063 HB3 0.13 0.02 0.27 -0.04 2.02 2.40 1s14A1 GLN 1063 HG2 0.07 0.06 -0.12 -0.04 2.40 2.37 1s14A1 GLN 1063 HG3 0.06 0.00 -0.08 -0.04 2.39 2.33 1s14A1 GLN 1063 HE21 0.08 -0.05 0.06 -0.04 6.97 7.01 1s14A1 GLN 1063 HE22 0.05 0.07 0.01 -0.04 7.69 7.79 1s14A1 SER 1064 H -0.04 -0.09 -0.20 -0.55 8.46 7.58 1s14A1 SER 1064 HA -0.32 0.26 0.93 -0.75 4.49 4.61 1s14A1 SER 1064 HB2 -1.40 0.14 -0.06 -0.04 3.95 2.59 1s14A1 SER 1064 HB3 -1.20 0.02 -0.04 -0.04 3.93 2.67 1s14A1 LEU 1065 H -0.80 0.59 0.40 -0.55 8.37 8.02 1s14A1 LEU 1065 HA -0.41 0.24 1.21 -0.75 4.35 4.64 1s14A1 LEU 1065 HB2 -0.99 0.00 -0.02 -0.04 1.64 0.59 1s14A1 LEU 1065 HB3 -0.99 -0.02 0.11 -0.04 1.64 0.70 1s14A1 LEU 1065 HG -0.22 0.06 -0.07 -0.04 1.64 1.37 1s14A1 LEU 1065 HD13 -0.60 0.00 -0.09 -0.04 0.93 0.20 1s14A1 LEU 1065 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1s14A1 GLU 1066 H -0.24 0.55 0.41 -0.55 8.60 8.77 1s14A1 GLU 1066 HA -0.12 0.39 1.23 -0.75 4.29 5.04 1s14A1 GLU 1066 HB2 -0.80 -0.02 -0.04 -0.04 2.09 1.19 1s14A1 GLU 1066 HB3 -0.18 -0.05 0.14 -0.04 1.99 1.86 1s14A1 GLU 1066 HG2 -0.06 -0.02 -0.34 -0.04 2.34 1.88 1s14A1 GLU 1066 HG3 -0.06 0.03 -0.19 -0.04 2.34 2.08 1s14A1 VAL 1067 H 0.05 0.67 0.37 -0.55 8.24 8.78 1s14A1 VAL 1067 HA 0.02 0.28 1.15 -0.75 4.13 4.83 1s14A1 VAL 1067 HB 0.09 -0.04 0.17 -0.04 2.12 2.30 1s14A1 VAL 1067 HG13 0.05 0.01 -0.15 -0.04 0.97 0.85 1s14A1 VAL 1067 HG23 0.12 -0.01 -0.15 -0.04 0.95 0.87 1s14A1 ILE 1068 H 0.02 0.91 0.46 -0.55 8.25 9.09 1s14A1 ILE 1068 HA 0.04 0.35 1.32 -0.75 4.18 5.13 1s14A1 ILE 1068 HB 0.01 -0.08 0.12 -0.04 1.89 1.90 1s14A1 ILE 1068 HG12 0.02 0.01 -0.14 -0.04 1.49 1.34 1s14A1 ILE 1068 HG13 -0.00 -0.10 -0.38 -0.04 1.21 0.68 1s14A1 ILE 1068 HG23 0.03 0.02 -0.08 -0.04 0.93 0.86 1s14A1 ILE 1068 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.71 1s14A1 ASP 1069 H 0.04 0.59 0.50 -0.55 8.40 8.98 1s14A1 ASP 1069 HA 0.04 0.41 1.14 -0.75 4.63 5.46 1s14A1 ASP 1069 HB2 0.04 0.03 0.21 -0.04 2.71 2.96 1s14A1 ASP 1069 HB3 0.04 -0.00 0.01 -0.04 2.70 2.71 1s14A1 ASP 1070 H 0.04 0.27 0.27 -0.55 8.40 8.43 1s14A1 ASP 1070 HA 0.04 0.35 1.16 -0.75 4.63 5.43 1s14A1 ASP 1070 HB2 0.03 0.13 0.34 -0.04 2.71 3.17 1s14A1 ASP 1070 HB3 0.03 -0.04 0.12 -0.04 2.70 2.77 1s14A1 GLY 1071 H 0.04 -0.08 -0.32 -0.55 8.43 7.52 1s14A1 GLY 1071 HA2 0.08 0.24 0.21 -0.51 4.01 4.03 1s14A1 GLY 1071 HA3 0.05 -0.09 0.26 -0.51 4.01 3.72 1s14A1 ARG 1072 H -0.02 0.09 0.05 -0.55 8.46 8.03 1s14A1 ARG 1072 HA -0.02 0.17 0.42 -0.75 4.34 4.16 1s14A1 ARG 1072 HB2 -0.12 -0.05 0.04 -0.04 1.90 1.73 1s14A1 ARG 1072 HB3 -0.10 0.03 0.06 -0.04 1.80 1.76 1s14A1 ARG 1072 HG2 -0.20 0.05 0.04 -0.04 1.67 1.52 1s14A1 ARG 1072 HG3 -0.31 -0.05 0.03 -0.04 1.67 1.31 1s14A1 ARG 1072 HD2 -0.28 -0.01 0.01 -0.04 3.22 2.90 1s14A1 ARG 1072 HD3 -0.92 0.05 0.01 -0.04 3.22 2.32 1s14A1 GLY 1073 H 0.00 -0.12 -0.40 -0.55 8.43 7.37 1s14A1 GLY 1073 HA2 0.02 -0.07 0.05 -0.51 4.01 3.49 1s14A1 GLY 1073 HA3 0.01 0.30 0.60 -0.51 4.01 4.41 1s14A1 MET 1074 H 0.01 0.06 -0.01 -0.55 8.47 7.99 1s14A1 MET 1074 HA -0.01 0.07 0.34 -0.75 4.52 4.17 1s14A1 MET 1074 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 1s14A1 MET 1074 HB3 0.00 0.05 -0.05 -0.04 2.03 1.99 1s14A1 MET 1074 HG2 0.01 0.05 -0.02 -0.04 2.63 2.63 1s14A1 MET 1074 HG3 0.02 -0.08 0.01 -0.04 2.56 2.47 1s14A1 MET 1074 HE3 0.00 0.00 -0.06 -0.04 2.10 2.01 1s14A1 PRO 1075 HA -0.08 0.04 0.40 -0.51 4.44 4.30 1s14A1 PRO 1075 HB2 -0.02 -0.05 0.04 -0.04 2.28 2.21 1s14A1 PRO 1075 HB3 -0.04 0.01 0.09 -0.04 2.02 2.04 1s14A1 PRO 1075 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 1s14A1 PRO 1075 HG3 -0.04 0.13 0.09 -0.04 2.03 2.16 1s14A1 PRO 1075 HD2 -0.01 0.03 0.13 -0.04 3.68 3.78 1s14A1 PRO 1075 HD3 -0.02 0.16 0.18 -0.04 3.65 3.92 1s14A1 VAL 1076 H -0.17 0.14 0.18 -0.55 8.24 7.83 1s14A1 VAL 1076 HA -0.11 0.05 0.93 -0.75 4.13 4.24 1s14A1 VAL 1076 HB -0.37 -0.03 0.09 -0.04 2.12 1.77 1s14A1 VAL 1076 HG13 -0.43 0.04 -0.12 -0.04 0.97 0.43 1s14A1 VAL 1076 HG23 -0.84 0.01 -0.10 -0.04 0.95 -0.02 1s14A1 ASP 1077 H -0.08 0.02 0.03 -0.55 8.40 7.82 1s14A1 ASP 1077 HA -0.03 0.14 0.53 -0.75 4.63 4.52 1s14A1 ASP 1077 HB2 -0.01 0.04 0.09 -0.04 2.71 2.78 1s14A1 ASP 1077 HB3 -0.03 0.01 0.09 -0.04 2.70 2.72 1s14A1 ILE 1078 H 0.00 0.13 0.06 -0.55 8.25 7.90 1s14A1 ILE 1078 HA 0.04 0.04 0.03 -0.75 4.18 3.53 1s14A1 ILE 1078 HB 0.01 -0.02 0.00 -0.04 1.89 1.85 1s14A1 ILE 1078 HG12 0.02 -0.05 -0.03 -0.04 1.49 1.38 1s14A1 ILE 1078 HG13 0.02 0.07 -0.10 -0.04 1.21 1.16 1s14A1 ILE 1078 HG23 0.04 -0.03 -0.47 -0.04 0.93 0.42 1s14A1 ILE 1078 HD13 0.03 0.01 -0.47 -0.04 0.88 0.41 1s14A1 HIS 1079 H 0.13 0.57 0.14 -0.55 8.41 8.70 1s14A1 HIS 1079 HA -0.00 0.15 0.61 -0.75 4.63 4.64 1s14A1 HIS 1079 HB2 0.00 0.03 0.10 -0.04 3.26 3.35 1s14A1 HIS 1079 HB3 0.01 -0.06 0.16 -0.04 3.20 3.27 1s14A1 HIS 1079 HD2 -0.00 0.04 0.02 -0.04 6.97 6.98 1s14A1 HIS 1079 HE1 0.00 0.03 0.02 -0.04 7.75 7.75 1s14A1 PRO 1080 HA 0.00 0.09 0.30 -0.51 4.44 4.32 1s14A1 PRO 1080 HB2 -0.06 0.05 0.04 -0.04 2.28 2.27 1s14A1 PRO 1080 HB3 -0.07 0.06 0.10 -0.04 2.02 2.07 1s14A1 PRO 1080 HG2 -0.45 -0.09 0.11 -0.04 2.03 1.56 1s14A1 PRO 1080 HG3 -0.20 0.09 0.09 -0.04 2.03 1.96 1s14A1 PRO 1080 HD2 -0.53 0.05 0.26 -0.04 3.68 3.42 1s14A1 PRO 1080 HD3 -0.16 0.23 0.21 -0.04 3.65 3.90 1s14A1 GLU 1081 H 0.09 0.07 -0.07 -0.55 8.60 8.14 1s14A1 GLU 1081 HA 0.08 0.10 0.37 -0.75 4.29 4.10 1s14A1 GLU 1081 HB2 0.46 -0.08 0.09 -0.04 2.09 2.52 1s14A1 GLU 1081 HB3 0.11 0.06 -0.06 -0.04 1.99 2.06 1s14A1 GLU 1081 HG2 0.09 0.02 0.01 -0.04 2.34 2.42 1s14A1 GLU 1081 HG3 0.06 0.04 0.02 -0.04 2.34 2.43 1s14A1 GLU 1082 H 0.28 -0.02 -0.16 -0.55 8.60 8.15 1s14A1 GLU 1082 HA 0.00 0.14 0.49 -0.75 4.29 4.16 1s14A1 GLU 1082 HB2 -0.09 -0.08 0.03 -0.04 2.09 1.91 1s14A1 GLU 1082 HB3 -0.07 0.04 0.01 -0.04 1.99 1.93 1s14A1 GLU 1082 HG2 -0.83 -0.07 0.01 -0.04 2.34 1.41 1s14A1 GLU 1082 HG3 -0.29 0.03 -0.02 -0.04 2.34 2.02 1s14A1 GLY 1083 H 0.13 0.60 -0.08 -0.55 8.43 8.53 1s14A1 GLY 1083 HA2 0.05 0.02 0.22 -0.51 4.01 3.79 1s14A1 GLY 1083 HA3 0.04 0.13 0.51 -0.51 4.01 4.17 1s14A1 VAL 1084 H 0.06 0.09 -0.05 -0.55 8.24 7.79 1s14A1 VAL 1084 HA 0.03 0.24 0.80 -0.75 4.13 4.45 1s14A1 VAL 1084 HB 0.04 -0.01 0.02 -0.04 2.12 2.13 1s14A1 VAL 1084 HG13 0.02 0.04 -0.22 -0.04 0.97 0.77 1s14A1 VAL 1084 HG23 0.01 -0.01 -0.21 -0.04 0.95 0.70 1s14A1 PRO 1085 HA 0.02 0.19 0.05 -0.51 4.44 4.19 1s14A1 PRO 1085 HB2 0.04 -0.25 0.09 -0.04 2.28 2.13 1s14A1 PRO 1085 HB3 0.00 0.24 0.10 -0.04 2.02 2.33 1s14A1 PRO 1085 HG2 0.04 0.01 0.13 -0.04 2.03 2.16 1s14A1 PRO 1085 HG3 0.03 0.13 0.07 -0.04 2.03 2.22 1s14A1 PRO 1085 HD2 0.04 0.06 0.18 -0.04 3.68 3.93 1s14A1 PRO 1085 HD3 0.03 0.21 0.21 -0.04 3.65 4.06 1s14A1 ALA 1086 H 0.03 0.64 0.04 -0.55 8.40 8.56 1s14A1 ALA 1086 HA 0.08 0.01 0.38 -0.75 4.34 4.06 1s14A1 ALA 1086 HB3 0.04 0.05 0.01 -0.04 1.41 1.47 1s14A1 VAL 1087 H 0.01 0.27 -0.19 -0.55 8.24 7.79 1s14A1 VAL 1087 HA 0.02 0.02 0.31 -0.75 4.13 3.73 1s14A1 VAL 1087 HB -0.00 0.25 -0.11 -0.04 2.12 2.21 1s14A1 VAL 1087 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1s14A1 VAL 1087 HG23 0.06 -0.01 -0.17 -0.04 0.95 0.78 1s14A1 GLU 1088 H 0.07 0.14 -0.34 -0.55 8.60 7.92 1s14A1 GLU 1088 HA 0.26 0.03 0.34 -0.75 4.29 4.16 1s14A1 GLU 1088 HB2 0.09 -0.06 0.10 -0.04 2.09 2.18 1s14A1 GLU 1088 HB3 0.08 0.13 0.03 -0.04 1.99 2.19 1s14A1 GLU 1088 HG2 0.20 0.01 -0.15 -0.04 2.34 2.37 1s14A1 GLU 1088 HG3 0.17 -0.03 0.02 -0.04 2.34 2.46 1s14A1 LEU 1089 H 0.04 0.49 -0.25 -0.55 8.37 8.11 1s14A1 LEU 1089 HA 0.02 0.04 0.35 -0.75 4.35 4.00 1s14A1 LEU 1089 HB2 -0.04 -0.02 -0.01 -0.04 1.64 1.53 1s14A1 LEU 1089 HB3 -0.02 0.14 0.10 -0.04 1.64 1.82 1s14A1 LEU 1089 HG -0.07 0.01 -0.25 -0.04 1.64 1.30 1s14A1 LEU 1089 HD13 -0.09 -0.00 -0.02 -0.04 0.93 0.78 1s14A1 LEU 1089 HD23 -0.30 -0.02 -0.04 -0.04 0.89 0.49 1s14A1 ILE 1090 H 0.01 0.60 -0.10 -0.55 8.25 8.21 1s14A1 ILE 1090 HA -0.03 0.03 0.36 -0.75 4.18 3.79 1s14A1 ILE 1090 HB -0.00 0.05 0.11 -0.04 1.89 2.00 1s14A1 ILE 1090 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.41 1s14A1 ILE 1090 HG13 0.01 0.09 0.04 -0.04 1.21 1.31 1s14A1 ILE 1090 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1s14A1 ILE 1090 HD13 0.01 -0.03 -0.13 -0.04 0.88 0.69 1s14A1 LEU 1091 H -0.04 0.58 -0.20 -0.55 8.37 8.16 1s14A1 LEU 1091 HA -0.17 -0.06 0.40 -0.75 4.35 3.77 1s14A1 LEU 1091 HB2 -0.08 0.22 0.11 -0.04 1.64 1.84 1s14A1 LEU 1091 HB3 -0.83 0.01 -0.15 -0.04 1.64 0.63 1s14A1 LEU 1091 HG -0.16 -0.09 -0.05 -0.04 1.64 1.29 1s14A1 LEU 1091 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 1s14A1 LEU 1091 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.67 1s14A1 CYS 1092 H -0.08 0.57 -0.16 -0.55 8.50 8.28 1s14A1 CYS 1092 HA -0.16 -0.00 0.31 -0.75 4.58 3.97 1s14A1 CYS 1092 HB2 0.02 0.09 0.16 -0.04 2.97 3.20 1s14A1 CYS 1092 HB3 0.05 -0.02 -0.03 -0.04 2.97 2.92 1s14A1 ILE 1093 H -0.06 0.37 -0.32 -0.55 8.25 7.69 1s14A1 ILE 1093 HA -0.04 0.16 0.71 -0.75 4.18 4.26 1s14A1 ILE 1093 HB -0.03 -0.06 0.11 -0.04 1.89 1.87 1s14A1 ILE 1093 HG12 -0.04 0.34 0.10 -0.04 1.49 1.85 1s14A1 ILE 1093 HG13 -0.04 0.09 -0.18 -0.04 1.21 1.03 1s14A1 ILE 1093 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.82 1s14A1 ILE 1093 HD13 -0.03 -0.05 -0.05 -0.04 0.88 0.71 1s14A1 SER 1117 H -0.11 0.32 -0.41 -0.55 8.46 7.72 1s14A1 SER 1117 HA -0.06 0.07 0.44 -0.75 4.49 4.19 1s14A1 SER 1117 HB2 -0.08 -0.22 0.13 -0.04 3.95 3.74 1s14A1 SER 1117 HB3 -0.09 0.27 0.16 -0.04 3.93 4.22 1s14A1 VAL 1118 H -0.05 0.13 0.17 -0.55 8.24 7.93 1s14A1 VAL 1118 HA -0.04 0.21 0.52 -0.75 4.13 4.08 1s14A1 VAL 1118 HB -0.04 -0.05 0.09 -0.04 2.12 2.08 1s14A1 VAL 1118 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 1s14A1 VAL 1118 HG23 -0.02 0.03 0.03 -0.04 0.95 0.95 1s14A1 VAL 1119 H -0.10 0.07 -0.08 -0.55 8.24 7.57 1s14A1 VAL 1119 HA -0.15 0.07 0.28 -0.75 4.13 3.57 1s14A1 VAL 1119 HB -0.13 0.06 -0.22 -0.04 2.12 1.79 1s14A1 VAL 1119 HG13 -0.77 0.01 -0.09 -0.04 0.97 0.07 1s14A1 VAL 1119 HG23 -0.16 -0.00 0.00 -0.04 0.95 0.75 1s14A1 ASN 1120 H -0.09 0.11 -0.37 -0.55 8.53 7.63 1s14A1 ASN 1120 HA 0.01 -0.02 0.25 -0.75 4.76 4.24 1s14A1 ASN 1120 HB2 -0.27 -0.04 -0.03 -0.04 2.88 2.50 1s14A1 ASN 1120 HB3 -0.12 0.24 -0.04 -0.04 2.79 2.83 1s14A1 ASN 1120 HD21 0.06 0.19 -0.05 -0.04 7.03 7.20 1s14A1 ASN 1120 HD22 -0.09 0.34 0.01 -0.04 7.74 7.96 1s14A1 ALA 1121 H -0.02 0.23 -0.40 -0.55 8.40 7.67 1s14A1 ALA 1121 HA 0.02 0.09 0.38 -0.75 4.34 4.08 1s14A1 ALA 1121 HB3 -0.04 0.02 0.06 -0.04 1.41 1.40 1s14A1 LEU 1122 H 0.09 0.36 -0.27 -0.55 8.37 8.00 1s14A1 LEU 1122 HA 0.33 0.21 0.84 -0.75 4.35 4.98 1s14A1 LEU 1122 HB2 0.21 0.04 0.03 -0.04 1.64 1.88 1s14A1 LEU 1122 HB3 0.43 -0.11 0.08 -0.04 1.64 2.00 1s14A1 LEU 1122 HG -0.10 0.02 -0.05 -0.04 1.64 1.47 1s14A1 LEU 1122 HD13 -0.08 0.07 -0.30 -0.04 0.93 0.57 1s14A1 LEU 1122 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.86 1s14A1 SER 1123 H 0.21 0.39 -0.27 -0.55 8.46 8.24 1s14A1 SER 1123 HA 0.33 -0.04 1.07 -0.75 4.49 5.09 1s14A1 SER 1123 HB2 0.24 0.03 -0.13 -0.04 3.95 4.05 1s14A1 SER 1123 HB3 0.40 -0.04 -0.10 -0.04 3.93 4.15 1s14A1 LYS 1124 H 0.22 0.50 0.15 -0.55 8.42 8.74 1s14A1 LYS 1124 HA 0.11 0.07 0.62 -0.75 4.32 4.36 1s14A1 LYS 1124 HB2 0.02 -0.03 0.16 -0.04 1.87 1.98 1s14A1 LYS 1124 HB3 0.02 -0.04 0.13 -0.04 1.79 1.85 1s14A1 LYS 1124 HG2 0.20 0.25 0.09 -0.04 1.46 1.96 1s14A1 LYS 1124 HG3 0.01 -0.05 -0.10 -0.04 1.46 1.29 1s14A1 LYS 1124 HD2 0.01 -0.08 0.07 -0.04 1.69 1.66 1s14A1 LYS 1124 HD3 0.10 0.22 0.06 -0.04 1.68 2.02 1s14A1 LYS 1124 HE2 0.09 -0.01 0.00 -0.04 2.99 3.03 1s14A1 LYS 1124 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.89 1s14A1 ARG 1125 H 0.30 0.25 -0.04 -0.55 8.46 8.42 1s14A1 ARG 1125 HA 0.14 0.27 0.66 -0.75 4.34 4.66 1s14A1 ARG 1125 HB2 -0.17 0.05 -0.15 -0.04 1.90 1.58 1s14A1 ARG 1125 HB3 -0.16 -0.10 0.02 -0.04 1.80 1.53 1s14A1 ARG 1125 HG2 -0.02 -0.03 -0.09 -0.04 1.67 1.49 1s14A1 ARG 1125 HG3 -0.10 0.11 0.14 -0.04 1.67 1.78 1s14A1 ARG 1125 HD2 -0.50 0.01 -0.03 -0.04 3.22 2.66 1s14A1 ARG 1125 HD3 -1.46 -0.06 -0.08 -0.04 3.22 1.58 1s14A1 VAL 1126 H 0.26 0.65 0.25 -0.55 8.24 8.84 1s14A1 VAL 1126 HA 0.44 0.25 1.00 -0.75 4.13 5.06 1s14A1 VAL 1126 HB 0.18 -0.05 0.01 -0.04 2.12 2.21 1s14A1 VAL 1126 HG13 0.14 -0.01 -0.25 -0.04 0.97 0.81 1s14A1 VAL 1126 HG23 0.19 -0.03 -0.42 -0.04 0.95 0.65 1s14A1 GLU 1127 H 0.39 0.76 0.36 -0.55 8.60 9.57 1s14A1 GLU 1127 HA 0.23 0.22 1.16 -0.75 4.29 5.14 1s14A1 GLU 1127 HB2 0.32 -0.05 0.17 -0.04 2.09 2.49 1s14A1 GLU 1127 HB3 0.20 0.04 0.01 -0.04 1.99 2.20 1s14A1 GLU 1127 HG2 0.12 0.03 -0.07 -0.04 2.34 2.38 1s14A1 GLU 1127 HG3 0.35 -0.04 -0.16 -0.04 2.34 2.44 1s14A1 VAL 1128 H 0.19 0.82 0.42 -0.55 8.24 9.12 1s14A1 VAL 1128 HA 0.15 0.35 1.31 -0.75 4.13 5.19 1s14A1 VAL 1128 HB 0.15 -0.01 0.07 -0.04 2.12 2.29 1s14A1 VAL 1128 HG13 0.09 0.00 -0.16 -0.04 0.97 0.87 1s14A1 VAL 1128 HG23 0.12 -0.03 -0.15 -0.04 0.95 0.85 1s14A1 ASN 1129 H 0.11 0.57 0.41 -0.55 8.53 9.07 1s14A1 ASN 1129 HA 0.12 0.41 1.15 -0.75 4.76 5.68 1s14A1 ASN 1129 HB2 0.10 -0.08 0.12 -0.04 2.88 2.98 1s14A1 ASN 1129 HB3 0.09 0.03 -0.05 -0.04 2.79 2.81 1s14A1 ASN 1129 HD21 0.13 -0.00 -0.17 -0.04 7.03 6.94 1s14A1 ASN 1129 HD22 0.13 -0.02 -0.15 -0.04 7.74 7.66 1s14A1 VAL 1130 H 0.15 0.76 0.35 -0.55 8.24 8.95 1s14A1 VAL 1130 HA 0.08 0.22 1.20 -0.75 4.13 4.87 1s14A1 VAL 1130 HB 0.11 -0.06 0.08 -0.04 2.12 2.21 1s14A1 VAL 1130 HG13 0.03 0.05 -0.25 -0.04 0.97 0.76 1s14A1 VAL 1130 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.78 1s14A1 ARG 1131 H 0.08 0.62 0.26 -0.55 8.46 8.86 1s14A1 ARG 1131 HA 0.12 0.26 0.95 -0.75 4.34 4.92 1s14A1 ARG 1131 HB2 0.06 -0.09 -0.01 -0.04 1.90 1.81 1s14A1 ARG 1131 HB3 0.05 0.37 -0.02 -0.04 1.80 2.17 1s14A1 ARG 1131 HG2 0.05 0.01 -0.19 -0.04 1.67 1.49 1s14A1 ARG 1131 HG3 0.06 -0.09 -0.31 -0.04 1.67 1.30 1s14A1 ARG 1131 HD2 0.04 0.04 -0.30 -0.04 3.22 2.96 1s14A1 ARG 1131 HD3 0.04 -0.04 -0.20 -0.04 3.22 2.97 1s14A1 ARG 1132 H 0.20 0.75 0.27 -0.55 8.46 9.12 1s14A1 ARG 1132 HA 0.07 0.17 0.74 -0.75 4.34 4.56 1s14A1 ARG 1132 HB2 0.07 -0.06 -0.19 -0.04 1.90 1.67 1s14A1 ARG 1132 HB3 0.05 -0.06 -0.10 -0.04 1.80 1.65 1s14A1 ARG 1132 HG2 0.01 0.03 0.17 -0.04 1.67 1.84 1s14A1 ARG 1132 HG3 0.01 0.11 0.04 -0.04 1.67 1.79 1s14A1 ARG 1132 HD2 -0.05 0.21 -0.42 -0.04 3.22 2.92 1s14A1 ARG 1132 HD3 -0.12 -0.16 -0.15 -0.04 3.22 2.76 1s14A1 ASP 1133 H 0.05 0.25 0.15 -0.55 8.40 8.31 1s14A1 ASP 1133 HA 0.05 0.06 0.38 -0.75 4.63 4.36 1s14A1 ASP 1133 HB2 0.12 0.09 0.08 -0.04 2.71 2.96 1s14A1 ASP 1133 HB3 0.06 0.00 0.20 -0.04 2.70 2.92 1s14A1 GLY 1134 H 0.05 0.19 -0.32 -0.55 8.43 7.80 1s14A1 GLY 1134 HA2 0.02 0.21 0.01 -0.51 4.01 3.75 1s14A1 GLY 1134 HA3 0.02 0.02 0.42 -0.51 4.01 3.96 1s14A1 GLN 1135 H 0.08 0.59 -0.43 -0.55 8.47 8.17 1s14A1 GLN 1135 HA -0.08 0.21 1.10 -0.75 4.36 4.84 1s14A1 GLN 1135 HB2 -0.24 -0.02 -0.00 -0.04 2.15 1.85 1s14A1 GLN 1135 HB3 -0.42 -0.04 0.08 -0.04 2.02 1.60 1s14A1 GLN 1135 HG2 0.00 0.05 -0.29 -0.04 2.40 2.12 1s14A1 GLN 1135 HG3 0.09 -0.02 -0.00 -0.04 2.39 2.41 1s14A1 GLN 1135 HE21 -0.05 -0.03 0.00 -0.04 6.97 6.85 1s14A1 GLN 1135 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.56 1s14A1 VAL 1136 H -0.15 0.53 0.16 -0.55 8.24 8.23 1s14A1 VAL 1136 HA 0.07 0.35 1.02 -0.75 4.13 4.81 1s14A1 VAL 1136 HB -0.03 -0.13 0.00 -0.04 2.12 1.92 1s14A1 VAL 1136 HG13 0.04 -0.00 -0.24 -0.04 0.97 0.73 1s14A1 VAL 1136 HG23 0.01 0.01 -0.40 -0.04 0.95 0.53 1s14A1 TYR 1137 H 0.33 0.77 0.34 -0.55 8.29 9.18 1s14A1 TYR 1137 HA 0.03 0.23 0.92 -0.75 4.56 4.98 1s14A1 TYR 1137 HB2 0.04 -0.04 0.10 -0.04 3.06 3.11 1s14A1 TYR 1137 HB3 0.04 -0.03 0.01 -0.04 2.98 2.96 1s14A1 TYR 1137 HD2 0.02 0.10 -0.10 -0.04 7.15 7.14 1s14A1 TYR 1137 HE2 0.02 0.11 -0.06 -0.04 6.85 6.88 1s14A1 ASN 1138 H 0.12 0.55 0.46 -0.55 8.53 9.12 1s14A1 ASN 1138 HA 0.12 0.35 1.15 -0.75 4.76 5.62 1s14A1 ASN 1138 HB2 0.07 -0.03 -0.06 -0.04 2.88 2.81 1s14A1 ASN 1138 HB3 0.05 0.04 0.10 -0.04 2.79 2.95 1s14A1 ASN 1138 HD21 0.09 -0.05 -0.09 -0.04 7.03 6.93 1s14A1 ASN 1138 HD22 0.09 -0.02 -0.06 -0.04 7.74 7.71 1s14A1 ILE 1139 H 0.12 0.54 0.37 -0.55 8.25 8.73 1s14A1 ILE 1139 HA 0.05 0.30 0.53 -0.75 4.18 4.31 1s14A1 ILE 1139 HB 0.11 -0.03 -0.16 -0.04 1.89 1.76 1s14A1 ILE 1139 HG12 0.08 -0.01 -0.10 -0.04 1.49 1.42 1s14A1 ILE 1139 HG13 -0.02 0.34 0.16 -0.04 1.21 1.65 1s14A1 ILE 1139 HG23 0.20 -0.01 -0.12 -0.04 0.93 0.96 1s14A1 ILE 1139 HD13 0.14 -0.04 -0.04 -0.04 0.88 0.90 1s14A1 ALA 1140 H -0.03 0.47 0.31 -0.55 8.40 8.61 1s14A1 ALA 1140 HA 0.26 0.28 1.07 -0.75 4.34 5.20 1s14A1 ALA 1140 HB3 0.06 0.01 -0.01 -0.04 1.41 1.42 1s14A1 PHE 1141 H 0.36 0.70 0.41 -0.55 8.34 9.26 1s14A1 PHE 1141 HA 0.03 0.16 0.93 -0.75 4.62 4.99 1s14A1 PHE 1141 HB2 0.08 -0.05 -0.06 -0.04 3.15 3.08 1s14A1 PHE 1141 HB3 0.05 0.02 -0.31 -0.04 3.06 2.78 1s14A1 PHE 1141 HD2 0.05 0.02 -0.43 -0.04 7.28 6.89 1s14A1 PHE 1141 HE2 0.03 0.01 -0.13 -0.04 7.38 7.25 1s14A1 PHE 1141 HZ 0.02 0.04 -0.01 -0.04 7.32 7.34 1s14A1 GLU 1142 H 0.13 0.81 0.29 -0.55 8.60 9.29 1s14A1 GLU 1142 HA 0.09 0.25 0.90 -0.75 4.29 4.77 1s14A1 GLU 1142 HB2 0.00 -0.02 0.02 -0.04 2.09 2.05 1s14A1 GLU 1142 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 1s14A1 GLU 1142 HG2 -0.05 0.09 0.27 -0.04 2.34 2.61 1s14A1 GLU 1142 HG3 -0.05 -0.07 -0.14 -0.04 2.34 2.05 1s14A1 ASN 1143 H 0.09 0.62 0.27 -0.55 8.53 8.96 1s14A1 ASN 1143 HA 0.11 0.05 0.40 -0.75 4.76 4.56 1s14A1 ASN 1143 HB2 0.05 0.10 -0.11 -0.04 2.88 2.89 1s14A1 ASN 1143 HB3 0.07 0.01 0.23 -0.04 2.79 3.05 1s14A1 ASN 1143 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.96 1s14A1 ASN 1143 HD22 0.01 0.02 -0.09 -0.04 7.74 7.65 1s14A1 GLY 1144 H 0.16 -0.02 -0.61 -0.55 8.43 7.42 1s14A1 GLY 1144 HA2 0.13 0.07 0.15 -0.51 4.01 3.85 1s14A1 GLY 1144 HA3 0.11 0.15 0.54 -0.51 4.01 4.30 1s14A1 GLU 1145 H 0.14 0.71 -0.16 -0.55 8.60 8.75 1s14A1 GLU 1145 HA 0.17 0.19 1.03 -0.75 4.29 4.93 1s14A1 GLU 1145 HB2 0.03 -0.00 -0.03 -0.04 2.09 2.05 1s14A1 GLU 1145 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 1s14A1 GLU 1145 HG2 0.08 0.01 -0.49 -0.04 2.34 1.90 1s14A1 GLU 1145 HG3 0.05 0.03 -0.07 -0.04 2.34 2.31 1s14A1 LYS 1146 H -0.07 0.17 0.14 -0.55 8.42 8.11 1s14A1 LYS 1146 HA -1.11 0.10 0.58 -0.75 4.32 3.14 1s14A1 LYS 1146 HB2 -0.65 0.02 0.11 -0.04 1.87 1.32 1s14A1 LYS 1146 HB3 -0.24 0.01 0.16 -0.04 1.79 1.68 1s14A1 LYS 1146 HG2 -0.28 -0.09 -0.32 -0.04 1.46 0.73 1s14A1 LYS 1146 HG3 -0.68 0.11 -0.03 -0.04 1.46 0.82 1s14A1 LYS 1146 HD2 -0.15 -0.07 -0.03 -0.04 1.69 1.41 1s14A1 LYS 1146 HD3 -0.18 0.01 -0.00 -0.04 1.68 1.47 1s14A1 LYS 1146 HE2 -0.09 0.04 0.00 -0.04 2.99 2.91 1s14A1 LYS 1146 HE3 -0.10 -0.02 -0.06 -0.04 2.99 2.76 1s14A1 VAL 1147 H -0.24 0.52 0.42 -0.55 8.24 8.38 1s14A1 VAL 1147 HA -0.09 0.20 0.91 -0.75 4.13 4.40 1s14A1 VAL 1147 HB -0.05 -0.03 0.12 -0.04 2.12 2.11 1s14A1 VAL 1147 HG13 -0.03 0.06 -0.08 -0.04 0.97 0.87 1s14A1 VAL 1147 HG23 -0.05 -0.02 -0.28 -0.04 0.95 0.57 1s14A1 GLN 1148 H -0.20 0.21 0.01 -0.55 8.47 7.94 1s14A1 GLN 1148 HA -0.06 0.08 0.60 -0.75 4.36 4.24 1s14A1 GLN 1148 HB2 -0.04 0.14 -0.07 -0.04 2.15 2.14 1s14A1 GLN 1148 HB3 -0.04 -0.18 0.07 -0.04 2.02 1.83 1s14A1 GLN 1148 HG2 0.01 -0.07 -0.11 -0.04 2.40 2.18 1s14A1 GLN 1148 HG3 -0.00 0.19 -0.26 -0.04 2.39 2.28 1s14A1 GLN 1148 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.90 1s14A1 GLN 1148 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 1s14A1 ASP 1149 H -0.05 0.13 0.07 -0.55 8.40 8.00 1s14A1 ASP 1149 HA -0.06 -0.02 0.45 -0.75 4.63 4.25 1s14A1 ASP 1149 HB2 -0.01 0.04 0.05 -0.04 2.71 2.75 1s14A1 ASP 1149 HB3 -0.00 0.02 0.13 -0.04 2.70 2.81 1s14A1 LEU 1150 H 0.02 0.00 0.23 -0.55 8.37 8.07 1s14A1 LEU 1150 HA 0.08 0.27 0.55 -0.75 4.35 4.50 1s14A1 LEU 1150 HB2 0.07 -0.07 0.18 -0.04 1.64 1.77 1s14A1 LEU 1150 HB3 0.07 -0.02 0.15 -0.04 1.64 1.80 1s14A1 LEU 1150 HG 0.24 0.01 -0.09 -0.04 1.64 1.75 1s14A1 LEU 1150 HD13 0.10 0.01 -0.09 -0.04 0.93 0.91 1s14A1 LEU 1150 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 1s14A1 GLN 1151 H 0.11 0.31 0.42 -0.55 8.47 8.77 1s14A1 GLN 1151 HA 0.06 0.03 0.62 -0.75 4.36 4.31 1s14A1 GLN 1151 HB2 0.02 -0.01 0.09 -0.04 2.15 2.20 1s14A1 GLN 1151 HB3 0.03 0.20 -0.30 -0.04 2.02 1.90 1s14A1 GLN 1151 HG2 0.01 -0.12 -0.40 -0.04 2.40 1.86 1s14A1 GLN 1151 HG3 -0.00 0.09 -0.26 -0.04 2.39 2.18 1s14A1 GLN 1151 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.84 1s14A1 GLN 1151 HE22 0.00 0.01 -0.06 -0.04 7.69 7.61 1s14A1 VAL 1152 H -0.04 0.15 0.17 -0.55 8.24 7.98 1s14A1 VAL 1152 HA -0.26 0.18 0.72 -0.75 4.13 4.01 1s14A1 VAL 1152 HB -0.10 -0.00 0.21 -0.04 2.12 2.18 1s14A1 VAL 1152 HG13 -0.22 -0.03 0.02 -0.04 0.97 0.70 1s14A1 VAL 1152 HG23 -0.29 -0.00 0.03 -0.04 0.95 0.65 1s14A1 VAL 1153 H -0.08 0.69 0.47 -0.55 8.24 8.77 1s14A1 VAL 1153 HA -0.02 0.17 0.87 -0.75 4.13 4.39 1s14A1 VAL 1153 HB 0.00 -0.04 0.12 -0.04 2.12 2.16 1s14A1 VAL 1153 HG13 0.01 0.02 -0.10 -0.04 0.97 0.85 1s14A1 VAL 1153 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 1s14A1 GLY 1154 H -0.09 0.21 0.16 -0.55 8.43 8.17 1s14A1 GLY 1154 HA2 -0.03 0.07 0.37 -0.51 4.01 3.91 1s14A1 GLY 1154 HA3 -0.02 0.10 0.45 -0.51 4.01 4.02 1s14A1 THR 1155 H -0.02 0.21 0.22 -0.55 8.28 8.14 1s14A1 THR 1155 HA -0.04 0.27 1.08 -0.75 4.39 4.95 1s14A1 THR 1155 HB -0.01 0.12 0.19 -0.04 4.32 4.57 1s14A1 THR 1155 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.02 1s14A1 CYS 1156 H -0.00 0.78 0.27 -0.55 8.50 9.00 1s14A1 CYS 1156 HA 0.01 0.04 0.52 -0.75 4.58 4.40 1s14A1 CYS 1156 HB2 0.02 -0.07 0.05 -0.04 2.97 2.93 1s14A1 CYS 1156 HB3 0.01 0.08 -0.25 -0.04 2.97 2.78 1s14A1 GLY 1157 H 0.01 0.11 0.13 -0.55 8.43 8.14 1s14A1 GLY 1157 HA2 0.01 0.08 0.47 -0.51 4.01 4.06 1s14A1 GLY 1157 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 1s14A1 LYS 1158 H 0.01 0.15 0.19 -0.55 8.42 8.23 1s14A1 LYS 1158 HA 0.02 0.03 0.35 -0.75 4.32 3.97 1s14A1 LYS 1158 HB2 0.02 -0.01 0.16 -0.04 1.87 2.00 1s14A1 LYS 1158 HB3 0.02 0.04 -0.03 -0.04 1.79 1.78 1s14A1 LYS 1158 HG2 0.02 -0.04 0.05 -0.04 1.46 1.45 1s14A1 LYS 1158 HG3 0.02 0.05 -0.03 -0.04 1.46 1.46 1s14A1 LYS 1158 HD2 0.02 0.02 0.00 -0.04 1.69 1.68 1s14A1 LYS 1158 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1s14A1 LYS 1158 HE2 0.02 -0.00 -0.08 -0.04 2.99 2.88 1s14A1 LYS 1158 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1s14A1 ARG 1159 H 0.02 -0.01 -0.24 -0.55 8.46 7.68 1s14A1 ARG 1159 HA 0.02 0.18 0.54 -0.75 4.34 4.33 1s14A1 ARG 1159 HB2 0.02 -0.04 -0.01 -0.04 1.90 1.83 1s14A1 ARG 1159 HB3 0.02 0.07 0.09 -0.04 1.80 1.94 1s14A1 ARG 1159 HG2 0.02 0.02 -0.07 -0.04 1.67 1.59 1s14A1 ARG 1159 HG3 0.01 -0.07 0.01 -0.04 1.67 1.58 1s14A1 ARG 1159 HD2 0.02 0.05 0.02 -0.04 3.22 3.26 1s14A1 ARG 1159 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 1s14A1 ASN 1160 H 0.02 0.18 -0.57 -0.55 8.53 7.62 1s14A1 ASN 1160 HA 0.02 0.12 0.60 -0.75 4.76 4.75 1s14A1 ASN 1160 HB2 0.02 -0.12 0.03 -0.04 2.88 2.77 1s14A1 ASN 1160 HB3 0.02 0.08 0.11 -0.04 2.79 2.97 1s14A1 ASN 1160 HD21 0.02 0.01 -0.09 -0.04 7.03 6.93 1s14A1 ASN 1160 HD22 0.02 -0.11 -0.01 -0.04 7.74 7.60 1s14A1 THR 1161 H 0.03 0.33 0.19 -0.55 8.28 8.28 1s14A1 THR 1161 HA 0.04 0.23 0.84 -0.75 4.39 4.75 1s14A1 THR 1161 HB 0.02 0.11 0.09 -0.04 4.32 4.50 1s14A1 THR 1161 HG23 0.03 -0.07 -0.21 -0.04 1.22 0.92 1s14A1 GLY 1162 H 0.04 0.44 0.20 -0.55 8.43 8.56 1s14A1 GLY 1162 HA2 0.03 -0.19 0.12 -0.51 4.01 3.47 1s14A1 GLY 1162 HA3 0.04 0.30 0.83 -0.51 4.01 4.66 1s14A1 THR 1163 H 0.04 0.31 0.33 -0.55 8.28 8.41 1s14A1 THR 1163 HA 0.06 0.31 1.16 -0.75 4.39 5.17 1s14A1 THR 1163 HB 0.04 -0.03 0.08 -0.04 4.32 4.37 1s14A1 THR 1163 HG23 0.05 0.03 -0.11 -0.04 1.22 1.15 1s14A1 SER 1164 H 0.07 0.70 0.42 -0.55 8.46 9.11 1s14A1 SER 1164 HA 0.06 0.29 1.13 -0.75 4.49 5.22 1s14A1 SER 1164 HB2 0.06 0.01 -0.00 -0.04 3.95 3.97 1s14A1 SER 1164 HB3 0.08 -0.01 0.20 -0.04 3.93 4.17 1s14A1 VAL 1165 H 0.08 0.67 0.34 -0.55 8.24 8.79 1s14A1 VAL 1165 HA 0.15 0.24 1.08 -0.75 4.13 4.84 1s14A1 VAL 1165 HB 0.12 -0.03 0.21 -0.04 2.12 2.38 1s14A1 VAL 1165 HG13 0.15 -0.01 -0.16 -0.04 0.97 0.92 1s14A1 VAL 1165 HG23 0.07 -0.00 -0.11 -0.04 0.95 0.86 1s14A1 HIS 1166 H 0.25 0.72 0.31 -0.55 8.41 9.15 1s14A1 HIS 1166 HA -0.10 0.27 1.12 -0.75 4.63 5.17 1s14A1 HIS 1166 HB2 0.00 -0.04 -0.02 -0.04 3.26 3.16 1s14A1 HIS 1166 HB3 0.09 -0.01 0.21 -0.04 3.20 3.44 1s14A1 HIS 1166 HD2 -0.83 0.20 -0.06 -0.04 6.97 6.24 1s14A1 HIS 1166 HE1 -0.74 -0.03 -0.10 -0.04 7.75 6.84 1s14A1 PHE 1167 H -0.14 0.67 0.39 -0.55 8.34 8.71 1s14A1 PHE 1167 HA 0.21 0.29 1.16 -0.75 4.62 5.53 1s14A1 PHE 1167 HB2 0.17 0.07 0.02 -0.04 3.15 3.38 1s14A1 PHE 1167 HB3 0.12 -0.06 -0.14 -0.04 3.06 2.94 1s14A1 PHE 1167 HD2 0.10 0.03 -0.19 -0.04 7.28 7.18 1s14A1 PHE 1167 HE2 0.12 0.00 -0.07 -0.04 7.38 7.39 1s14A1 PHE 1167 HZ 0.22 -0.09 -0.09 -0.04 7.32 7.32 1s14A1 TRP 1168 H 0.67 0.73 0.30 -0.55 7.97 9.12 1s14A1 TRP 1168 HA 0.03 0.17 0.93 -0.75 4.62 5.00 1s14A1 TRP 1168 HB2 0.05 -0.09 0.24 -0.04 3.23 3.39 1s14A1 TRP 1168 HB3 0.03 0.09 0.08 -0.04 3.23 3.39 1s14A1 TRP 1168 HD1 -0.01 0.10 -0.04 -0.04 7.22 7.24 1s14A1 TRP 1168 HE1 -0.08 -0.04 -0.07 -0.04 10.20 9.97 1s14A1 TRP 1168 HE3 -0.01 0.25 -0.17 -0.04 7.59 7.62 1s14A1 TRP 1168 HZ2 -0.38 -0.02 -0.10 -0.04 7.44 6.91 1s14A1 TRP 1168 HZ3 -0.19 0.02 -0.16 -0.04 7.13 6.76 1s14A1 TRP 1168 HH2 -0.60 0.01 -0.11 -0.04 7.19 6.45 1s14A1 PRO 1169 HA 0.38 0.11 0.47 -0.51 4.44 4.90 1s14A1 PRO 1169 HB2 -0.07 0.03 0.01 -0.04 2.28 2.21 1s14A1 PRO 1169 HB3 -0.10 0.05 0.04 -0.04 2.02 1.97 1s14A1 PRO 1169 HG2 -0.12 0.07 0.11 -0.04 2.03 2.05 1s14A1 PRO 1169 HG3 0.37 -0.03 0.03 -0.04 2.03 2.37 1s14A1 PRO 1169 HD2 0.08 0.24 0.29 -0.04 3.68 4.25 1s14A1 PRO 1169 HD3 -0.07 0.20 0.21 -0.04 3.65 3.94 1s14A1 ASP 1170 H 0.35 0.84 0.43 -0.55 8.40 9.48 1s14A1 ASP 1170 HA -0.01 0.05 0.75 -0.75 4.63 4.67 1s14A1 ASP 1170 HB2 -0.08 -0.01 -0.12 -0.04 2.71 2.46 1s14A1 ASP 1170 HB3 -0.60 0.14 0.13 -0.04 2.70 2.32 1s14A1 GLU 1171 H 0.02 0.25 0.15 -0.55 8.60 8.48 1s14A1 GLU 1171 HA 0.18 0.05 0.27 -0.75 4.29 4.03 1s14A1 GLU 1171 HB2 0.04 0.04 0.07 -0.04 2.09 2.19 1s14A1 GLU 1171 HB3 0.04 0.05 0.13 -0.04 1.99 2.17 1s14A1 GLU 1171 HG2 -0.03 -0.00 -0.08 -0.04 2.34 2.18 1s14A1 GLU 1171 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 1s14A1 THR 1172 H -0.23 0.01 -0.42 -0.55 8.28 7.10 1s14A1 THR 1172 HA -0.03 0.10 0.35 -0.75 4.39 4.06 1s14A1 THR 1172 HB -0.04 0.02 0.08 -0.04 4.32 4.35 1s14A1 THR 1172 HG23 -0.11 -0.02 0.01 -0.04 1.22 1.06 1s14A1 PHE 1173 H -0.21 0.53 -0.36 -0.55 8.34 7.76 1s14A1 PHE 1173 HA -0.16 0.18 0.83 -0.75 4.62 4.71 1s14A1 PHE 1173 HB2 -0.66 0.05 0.04 -0.04 3.15 2.53 1s14A1 PHE 1173 HB3 -0.41 -0.04 0.12 -0.04 3.06 2.69 1s14A1 PHE 1173 HD2 -0.06 0.07 -0.15 -0.04 7.28 7.10 1s14A1 PHE 1173 HE2 0.01 0.04 -0.10 -0.04 7.38 7.29 1s14A1 PHE 1173 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 1s14A1 PHE 1174 H 0.16 0.42 -0.21 -0.55 8.34 8.16 1s14A1 PHE 1174 HA 0.04 0.32 1.01 -0.75 4.62 5.23 1s14A1 PHE 1174 HB2 -0.00 -0.04 -0.27 -0.04 3.15 2.80 1s14A1 PHE 1174 HB3 -0.01 -0.01 -0.25 -0.04 3.06 2.75 1s14A1 PHE 1174 HD2 0.01 -0.02 -0.29 -0.04 7.28 6.94 1s14A1 PHE 1174 HE2 0.09 0.03 -0.06 -0.04 7.38 7.40 1s14A1 PHE 1174 HZ 0.12 -0.04 -0.07 -0.04 7.32 7.29 1s14A1 ASP 1175 H 0.14 0.52 0.26 -0.55 8.40 8.77 1s14A1 ASP 1175 HA 0.06 0.03 0.44 -0.75 4.63 4.40 1s14A1 ASP 1175 HB2 0.06 0.16 0.28 -0.04 2.71 3.16 1s14A1 ASP 1175 HB3 0.04 -0.07 0.12 -0.04 2.70 2.75 1s14A1 SER 1176 H 0.12 0.23 -0.21 -0.55 8.46 8.05 1s14A1 SER 1176 HA 0.04 0.18 0.68 -0.75 4.49 4.62 1s14A1 SER 1176 HB2 0.02 0.07 -0.02 -0.04 3.95 3.97 1s14A1 SER 1176 HB3 0.01 0.10 0.12 -0.04 3.93 4.11 1s14A1 PRO 1177 HA -0.20 0.10 0.52 -0.51 4.44 4.36 1s14A1 PRO 1177 HB2 -0.01 0.05 0.07 -0.04 2.28 2.35 1s14A1 PRO 1177 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 1s14A1 PRO 1177 HG2 0.01 0.00 -0.00 -0.04 2.03 1.99 1s14A1 PRO 1177 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 1s14A1 PRO 1177 HD2 0.01 0.07 0.22 -0.04 3.68 3.95 1s14A1 PRO 1177 HD3 0.04 0.27 0.10 -0.04 3.65 4.01 1s14A1 ARG 1178 H -0.05 0.06 -0.25 -0.55 8.46 7.67 1s14A1 ARG 1178 HA 0.00 0.10 0.55 -0.75 4.34 4.24 1s14A1 ARG 1178 HB2 -0.01 -0.02 0.02 -0.04 1.90 1.85 1s14A1 ARG 1178 HB3 0.02 0.04 -0.04 -0.04 1.80 1.78 1s14A1 ARG 1178 HG2 0.03 0.04 0.00 -0.04 1.67 1.70 1s14A1 ARG 1178 HG3 0.01 -0.01 0.03 -0.04 1.67 1.65 1s14A1 ARG 1178 HD2 0.02 0.03 0.01 -0.04 3.22 3.23 1s14A1 ARG 1178 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1s14A1 PHE 1179 H 0.20 0.15 0.17 -0.55 8.34 8.31 1s14A1 PHE 1179 HA -0.05 0.02 0.51 -0.75 4.62 4.35 1s14A1 PHE 1179 HB2 -0.02 0.01 0.09 -0.04 3.15 3.19 1s14A1 PHE 1179 HB3 -0.02 -0.05 -0.19 -0.04 3.06 2.76 1s14A1 PHE 1179 HD2 -0.06 -0.00 -0.04 -0.04 7.28 7.14 1s14A1 PHE 1179 HE2 -0.09 0.10 -0.07 -0.04 7.38 7.28 1s14A1 PHE 1179 HZ -0.09 0.00 -0.03 -0.04 7.32 7.16 1s14A1 SER 1180 H 0.07 0.12 0.09 -0.55 8.46 8.19 1s14A1 SER 1180 HA 0.03 0.16 0.64 -0.75 4.49 4.57 1s14A1 SER 1180 HB2 0.01 0.16 0.06 -0.04 3.95 4.14 1s14A1 SER 1180 HB3 0.02 -0.03 0.17 -0.04 3.93 4.05 1s14A1 VAL 1181 H 0.04 0.31 0.11 -0.55 8.24 8.16 1s14A1 VAL 1181 HA -0.01 0.07 0.33 -0.75 4.13 3.77 1s14A1 VAL 1181 HB 0.05 0.01 0.11 -0.04 2.12 2.25 1s14A1 VAL 1181 HG13 0.19 0.01 -0.14 -0.04 0.97 0.99 1s14A1 VAL 1181 HG23 0.12 0.05 0.01 -0.04 0.95 1.09 1s14A1 SER 1182 H -0.05 0.15 -0.06 -0.55 8.46 7.95 1s14A1 SER 1182 HA -0.23 0.10 0.35 -0.75 4.49 3.95 1s14A1 SER 1182 HB2 -0.20 0.08 0.03 -0.04 3.95 3.82 1s14A1 SER 1182 HB3 -0.06 0.03 0.09 -0.04 3.93 3.95 1s14A1 ARG 1183 H -0.14 0.05 -0.38 -0.55 8.46 7.44 1s14A1 ARG 1183 HA -0.20 0.09 0.37 -0.75 4.34 3.85 1s14A1 ARG 1183 HB2 -0.04 0.05 0.07 -0.04 1.90 1.93 1s14A1 ARG 1183 HB3 -0.03 0.02 -0.04 -0.04 1.80 1.71 1s14A1 ARG 1183 HG2 0.00 0.06 -0.01 -0.04 1.67 1.68 1s14A1 ARG 1183 HG3 -0.04 -0.05 -0.02 -0.04 1.67 1.52 1s14A1 ARG 1183 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 1s14A1 ARG 1183 HD3 0.04 0.00 -0.02 -0.04 3.22 3.21 1s14A1 LEU 1184 H -0.13 0.42 -0.19 -0.55 8.37 7.92 1s14A1 LEU 1184 HA -0.12 0.02 0.39 -0.75 4.35 3.89 1s14A1 LEU 1184 HB2 -0.17 0.09 0.13 -0.04 1.64 1.66 1s14A1 LEU 1184 HB3 -0.52 0.02 -0.06 -0.04 1.64 1.04 1s14A1 LEU 1184 HG 0.05 -0.05 -0.03 -0.04 1.64 1.57 1s14A1 LEU 1184 HD13 -0.27 -0.00 -0.11 -0.04 0.93 0.50 1s14A1 LEU 1184 HD23 -0.12 0.00 -0.05 -0.04 0.89 0.68 1s14A1 THR 1185 H -0.28 0.62 -0.06 -0.55 8.28 8.01 1s14A1 THR 1185 HA -0.25 0.02 0.36 -0.75 4.39 3.77 1s14A1 THR 1185 HB 0.13 -0.01 -0.02 -0.04 4.32 4.38 1s14A1 THR 1185 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 1s14A1 HIS 1186 H -0.22 0.52 -0.19 -0.55 8.41 7.97 1s14A1 HIS 1186 HA -0.18 0.03 0.38 -0.75 4.63 4.10 1s14A1 HIS 1186 HB2 -0.08 0.05 0.12 -0.04 3.26 3.31 1s14A1 HIS 1186 HB3 -0.09 -0.02 -0.01 -0.04 3.20 3.03 1s14A1 HIS 1186 HD2 -0.06 -0.08 -0.08 -0.04 6.97 6.71 1s14A1 HIS 1186 HE1 -0.01 -0.03 -0.07 -0.04 7.75 7.60 1s14A1 VAL 1187 H -0.08 0.46 -0.18 -0.55 8.24 7.90 1s14A1 VAL 1187 HA -0.09 0.05 0.44 -0.75 4.13 3.77 1s14A1 VAL 1187 HB -0.10 0.08 0.11 -0.04 2.12 2.17 1s14A1 VAL 1187 HG13 -0.09 -0.01 -0.09 -0.04 0.97 0.74 1s14A1 VAL 1187 HG23 -0.07 0.03 0.03 -0.04 0.95 0.90 1s14A1 LEU 1188 H -0.20 0.54 -0.16 -0.55 8.37 8.01 1s14A1 LEU 1188 HA -0.12 0.02 0.36 -0.75 4.35 3.86 1s14A1 LEU 1188 HB2 -0.29 0.07 0.13 -0.04 1.64 1.52 1s14A1 LEU 1188 HB3 -0.15 -0.01 -0.13 -0.04 1.64 1.31 1s14A1 LEU 1188 HG -0.12 0.03 -0.02 -0.04 1.64 1.49 1s14A1 LEU 1188 HD13 -0.04 -0.02 -0.16 -0.04 0.93 0.67 1s14A1 LEU 1188 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.81 1s14A1 LYS 1189 H -0.54 0.67 -0.12 -0.55 8.42 7.87 1s14A1 LYS 1189 HA -0.74 0.00 0.34 -0.75 4.32 3.17 1s14A1 LYS 1189 HB2 -0.46 0.14 0.14 -0.04 1.87 1.66 1s14A1 LYS 1189 HB3 -0.44 -0.02 -0.05 -0.04 1.79 1.23 1s14A1 LYS 1189 HG2 -1.92 -0.04 -0.01 -0.04 1.46 -0.54 1s14A1 LYS 1189 HG3 -2.31 -0.01 0.00 -0.04 1.46 -0.90 1s14A1 LYS 1189 HD2 -0.08 -0.05 -0.06 -0.04 1.69 1.45 1s14A1 LYS 1189 HD3 -0.25 0.02 -0.09 -0.04 1.68 1.32 1s14A1 LYS 1189 HE2 -0.17 0.02 -0.04 -0.04 2.99 2.76 1s14A1 LYS 1189 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1s14A1 ALA 1190 H -0.23 0.45 -0.27 -0.55 8.40 7.80 1s14A1 ALA 1190 HA -0.22 0.01 0.40 -0.75 4.34 3.77 1s14A1 ALA 1190 HB3 -0.13 0.03 0.09 -0.04 1.41 1.36 1s14A1 LYS 1191 H -0.15 0.39 -0.39 -0.55 8.42 7.72 1s14A1 LYS 1191 HA -0.07 0.01 0.36 -0.75 4.32 3.87 1s14A1 LYS 1191 HB2 -0.08 0.11 0.22 -0.04 1.87 2.07 1s14A1 LYS 1191 HB3 -0.03 -0.01 -0.07 -0.04 1.79 1.64 1s14A1 LYS 1191 HG2 -0.02 -0.07 -0.08 -0.04 1.46 1.24 1s14A1 LYS 1191 HG3 -0.03 -0.00 -0.01 -0.04 1.46 1.37 1s14A1 LYS 1191 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.51 1s14A1 LYS 1191 HD3 -0.07 0.20 -0.08 -0.04 1.68 1.68 1s14A1 LYS 1191 HE2 -0.03 -0.06 -0.11 -0.04 2.99 2.75 1s14A1 LYS 1191 HE3 -0.03 0.00 -0.06 -0.04 2.99 2.85 1s14A1 ALA 1192 H -0.08 0.48 -0.13 -0.55 8.40 8.12 1s14A1 ALA 1192 HA 0.09 0.09 0.36 -0.75 4.34 4.12 1s14A1 ALA 1192 HB3 0.23 0.00 0.01 -0.04 1.41 1.61 1s14A1 VAL 1193 H -0.23 0.44 -0.28 -0.55 8.24 7.62 1s14A1 VAL 1193 HA -0.52 -0.06 0.38 -0.75 4.13 3.18 1s14A1 VAL 1193 HB -0.30 0.15 0.18 -0.04 2.12 2.11 1s14A1 VAL 1193 HG13 -0.25 -0.02 -0.14 -0.04 0.97 0.51 1s14A1 VAL 1193 HG23 -0.99 0.01 0.00 -0.04 0.95 -0.06 1s14A1 LEU 1194 H -0.11 0.50 -0.16 -0.55 8.37 8.05 1s14A1 LEU 1194 HA -0.06 0.05 0.49 -0.75 4.35 4.08 1s14A1 LEU 1194 HB2 -0.06 0.04 0.08 -0.04 1.64 1.65 1s14A1 LEU 1194 HB3 -0.04 -0.06 0.13 -0.04 1.64 1.63 1s14A1 LEU 1194 HG -0.11 0.19 0.08 -0.04 1.64 1.76 1s14A1 LEU 1194 HD13 -0.06 -0.04 -0.03 -0.04 0.93 0.76 1s14A1 LEU 1194 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 1s14A1 CYS 1195 H -0.01 0.26 -0.76 -0.55 8.50 7.44 1s14A1 CYS 1195 HA 0.00 0.15 0.79 -0.75 4.58 4.77 1s14A1 CYS 1195 HB2 0.00 -0.05 -0.09 -0.04 2.97 2.79 1s14A1 CYS 1195 HB3 0.03 -0.01 0.13 -0.04 2.97 3.07 1s14A1 PRO 1196 HA 0.10 0.16 0.54 -0.51 4.44 4.72 1s14A1 PRO 1196 HB2 0.04 0.07 -0.15 -0.04 2.28 2.20 1s14A1 PRO 1196 HB3 0.05 -0.16 0.01 -0.04 2.02 1.89 1s14A1 PRO 1196 HG2 0.02 0.02 0.07 -0.04 2.03 2.09 1s14A1 PRO 1196 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 1s14A1 PRO 1196 HD2 0.00 0.15 -0.05 -0.04 3.68 3.75 1s14A1 PRO 1196 HD3 0.00 0.22 -0.11 -0.04 3.65 3.72 1s14A1 GLY 1197 H 0.08 0.33 0.17 -0.55 8.43 8.46 1s14A1 GLY 1197 HA2 0.03 -0.10 0.35 -0.51 4.01 3.79 1s14A1 GLY 1197 HA3 0.03 0.19 0.81 -0.51 4.01 4.53 1s14A1 VAL 1198 H 0.06 0.49 -0.17 -0.55 8.24 8.07 1s14A1 VAL 1198 HA 0.04 0.22 0.65 -0.75 4.13 4.29 1s14A1 VAL 1198 HB 0.04 0.06 -0.03 -0.04 2.12 2.15 1s14A1 VAL 1198 HG13 0.08 0.07 -0.07 -0.04 0.97 1.01 1s14A1 VAL 1198 HG23 0.05 -0.05 -0.36 -0.04 0.95 0.56 1s14A1 GLU 1199 H 0.05 0.74 0.46 -0.55 8.60 9.30 1s14A1 GLU 1199 HA 0.08 0.22 1.01 -0.75 4.29 4.84 1s14A1 GLU 1199 HB2 0.02 0.02 0.09 -0.04 2.09 2.18 1s14A1 GLU 1199 HB3 0.03 -0.02 0.26 -0.04 1.99 2.22 1s14A1 GLU 1199 HG2 0.02 -0.08 -0.33 -0.04 2.34 1.91 1s14A1 GLU 1199 HG3 0.01 0.03 -0.06 -0.04 2.34 2.28 1s14A1 ILE 1200 H 0.20 0.65 0.36 -0.55 8.25 8.91 1s14A1 ILE 1200 HA 0.14 0.34 1.23 -0.75 4.18 5.13 1s14A1 ILE 1200 HB 0.40 -0.04 0.11 -0.04 1.89 2.33 1s14A1 ILE 1200 HG12 0.12 -0.01 -0.09 -0.04 1.49 1.47 1s14A1 ILE 1200 HG13 0.14 0.05 -0.35 -0.04 1.21 1.01 1s14A1 ILE 1200 HG23 0.32 -0.02 -0.20 -0.04 0.93 1.00 1s14A1 ILE 1200 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.77 1s14A1 THR 1201 H 0.10 0.55 0.45 -0.55 8.28 8.84 1s14A1 THR 1201 HA -0.12 0.25 1.24 -0.75 4.39 5.01 1s14A1 THR 1201 HB -0.11 0.05 0.12 -0.04 4.32 4.35 1s14A1 THR 1201 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.01 1s14A1 PHE 1202 H -0.12 0.64 0.33 -0.55 8.34 8.64 1s14A1 PHE 1202 HA -0.02 0.34 1.08 -0.75 4.62 5.26 1s14A1 PHE 1202 HB2 0.27 0.03 -0.09 -0.04 3.15 3.32 1s14A1 PHE 1202 HB3 0.11 -0.04 0.07 -0.04 3.06 3.16 1s14A1 PHE 1202 HD2 0.05 0.05 -0.09 -0.04 7.28 7.25 1s14A1 PHE 1202 HE2 -0.07 -0.03 -0.14 -0.04 7.38 7.10 1s14A1 PHE 1202 HZ -0.07 -0.06 -0.08 -0.04 7.32 7.07 1s14A1 LYS 1203 H -0.36 0.74 0.43 -0.55 8.42 8.67 1s14A1 LYS 1203 HA -0.44 0.23 1.12 -0.75 4.32 4.48 1s14A1 LYS 1203 HB2 -0.23 0.02 0.02 -0.04 1.87 1.64 1s14A1 LYS 1203 HB3 -0.29 -0.04 0.19 -0.04 1.79 1.61 1s14A1 LYS 1203 HG2 -0.28 -0.07 -0.27 -0.04 1.46 0.79 1s14A1 LYS 1203 HG3 -0.22 0.08 0.00 -0.04 1.46 1.28 1s14A1 LYS 1203 HD2 -0.15 0.03 -0.06 -0.04 1.69 1.47 1s14A1 LYS 1203 HD3 -0.21 -0.05 -0.07 -0.04 1.68 1.31 1s14A1 LYS 1203 HE2 -0.16 -0.03 -0.11 -0.04 2.99 2.65 1s14A1 LYS 1203 HE3 -0.12 0.04 -0.07 -0.04 2.99 2.79 1s14A1 ASP 1204 H -0.48 0.75 0.29 -0.55 8.40 8.41 1s14A1 ASP 1204 HA -0.44 0.13 1.03 -0.75 4.63 4.60 1s14A1 ASP 1204 HB2 -0.52 0.06 -0.02 -0.04 2.71 2.19 1s14A1 ASP 1204 HB3 -0.22 0.01 0.20 -0.04 2.70 2.64 1s14A1 GLU 1205 H -0.24 0.72 0.25 -0.55 8.60 8.78 1s14A1 GLU 1205 HA -0.12 0.15 0.68 -0.75 4.29 4.24 1s14A1 GLU 1205 HB2 -0.15 0.01 0.18 -0.04 2.09 2.08 1s14A1 GLU 1205 HB3 -0.08 0.01 0.21 -0.04 1.99 2.09 1s14A1 GLU 1205 HG2 -0.17 0.03 -0.10 -0.04 2.34 2.06 1s14A1 GLU 1205 HG3 -0.29 0.03 -0.12 -0.04 2.34 1.92 1s14A1 ILE 1206 H -0.09 -0.08 -0.32 -0.55 8.25 7.21 1s14A1 ILE 1206 HA -0.02 0.24 0.85 -0.75 4.18 4.50 1s14A1 ILE 1206 HB -0.01 -0.12 0.05 -0.04 1.89 1.78 1s14A1 ILE 1206 HG12 0.01 0.08 -0.03 -0.04 1.49 1.50 1s14A1 ILE 1206 HG13 -0.03 -0.03 -0.32 -0.04 1.21 0.79 1s14A1 ILE 1206 HG23 0.02 0.02 -0.10 -0.04 0.93 0.83 1s14A1 ILE 1206 HD13 0.04 -0.00 -0.01 -0.04 0.88 0.87 1s14A1 ASN 1207 H -0.04 -0.06 -0.03 -0.55 8.53 7.85 1s14A1 ASN 1207 HA -0.01 0.27 0.82 -0.75 4.76 5.09 1s14A1 ASN 1207 HB2 0.00 -0.05 0.00 -0.04 2.88 2.79 1s14A1 ASN 1207 HB3 0.01 0.07 0.11 -0.04 2.79 2.93 1s14A1 ASN 1207 HD21 0.05 0.03 -0.03 -0.04 7.03 7.03 1s14A1 ASN 1207 HD22 0.05 -0.04 -0.01 -0.04 7.74 7.70 1s14A1 ASN 1208 H -0.07 -0.02 -0.26 -0.55 8.53 7.63 1s14A1 ASN 1208 HA -0.09 0.06 0.40 -0.75 4.76 4.39 1s14A1 ASN 1208 HB2 -0.03 0.13 -0.13 -0.04 2.88 2.80 1s14A1 ASN 1208 HB3 -0.05 -0.02 0.12 -0.04 2.79 2.80 1s14A1 ASN 1208 HD21 -0.02 0.02 -0.10 -0.04 7.03 6.90 1s14A1 ASN 1208 HD22 -0.02 0.01 -0.13 -0.04 7.74 7.56 1s14A1 THR 1209 H -0.14 0.36 0.26 -0.55 8.28 8.21 1s14A1 THR 1209 HA -0.08 0.21 0.80 -0.75 4.39 4.57 1s14A1 THR 1209 HB -0.04 0.02 0.07 -0.04 4.32 4.34 1s14A1 THR 1209 HG23 -0.02 0.03 -0.37 -0.04 1.22 0.82 1s14A1 GLU 1210 H -0.11 0.34 0.22 -0.55 8.60 8.50 1s14A1 GLU 1210 HA -0.24 0.22 0.95 -0.75 4.29 4.47 1s14A1 GLU 1210 HB2 -0.16 0.00 -0.12 -0.04 2.09 1.77 1s14A1 GLU 1210 HB3 -0.13 0.00 0.05 -0.04 1.99 1.87 1s14A1 GLU 1210 HG2 -0.16 -0.00 -0.18 -0.04 2.34 1.95 1s14A1 GLU 1210 HG3 -0.19 0.04 0.04 -0.04 2.34 2.19 1s14A1 GLN 1211 H -0.26 0.55 0.38 -0.55 8.47 8.60 1s14A1 GLN 1211 HA -0.35 0.18 0.86 -0.75 4.36 4.30 1s14A1 GLN 1211 HB2 -0.47 -0.04 0.04 -0.04 2.15 1.64 1s14A1 GLN 1211 HB3 -0.92 0.05 0.06 -0.04 2.02 1.16 1s14A1 GLN 1211 HG2 -0.11 0.09 0.02 -0.04 2.40 2.36 1s14A1 GLN 1211 HG3 -0.07 -0.11 -0.50 -0.04 2.39 1.67 1s14A1 GLN 1211 HE21 0.35 -0.02 -0.04 -0.04 6.97 7.21 1s14A1 GLN 1211 HE22 0.15 0.05 -0.00 -0.04 7.69 7.84 1s14A1 ARG 1212 H -0.70 0.32 0.25 -0.55 8.46 7.78 1s14A1 ARG 1212 HA -0.49 0.27 0.98 -0.75 4.34 4.35 1s14A1 ARG 1212 HB2 -0.24 -0.03 0.02 -0.04 1.90 1.61 1s14A1 ARG 1212 HB3 -0.16 0.06 -0.03 -0.04 1.80 1.63 1s14A1 ARG 1212 HG2 -0.16 0.01 -0.00 -0.04 1.67 1.48 1s14A1 ARG 1212 HG3 -0.24 -0.08 -0.58 -0.04 1.67 0.73 1s14A1 ARG 1212 HD2 -0.13 -0.00 -0.10 -0.04 3.22 2.95 1s14A1 ARG 1212 HD3 -0.09 0.03 -0.09 -0.04 3.22 3.02 1s14A1 TRP 1213 H 0.09 0.69 0.38 -0.55 7.97 8.58 1s14A1 TRP 1213 HA -0.08 0.14 0.89 -0.75 4.62 4.82 1s14A1 TRP 1213 HB2 0.10 0.01 0.03 -0.04 3.23 3.33 1s14A1 TRP 1213 HB3 0.06 0.00 0.03 -0.04 3.23 3.28 1s14A1 TRP 1213 HD1 0.04 0.03 0.01 -0.04 7.22 7.26 1s14A1 TRP 1213 HE1 0.06 -0.01 -0.05 -0.04 10.20 10.17 1s14A1 TRP 1213 HE3 0.06 0.12 -0.13 -0.04 7.59 7.61 1s14A1 TRP 1213 HZ2 0.08 -0.02 -0.08 -0.04 7.44 7.39 1s14A1 TRP 1213 HZ3 0.08 -0.01 -0.30 -0.04 7.13 6.86 1s14A1 TRP 1213 HH2 0.09 -0.06 -0.09 -0.04 7.19 7.09 1s14A1 CYS 1214 H -0.13 0.23 0.10 -0.55 8.50 8.15 1s14A1 CYS 1214 HA 0.09 0.31 0.65 -0.75 4.58 4.87 1s14A1 CYS 1214 HB2 0.01 0.01 -0.17 -0.04 2.97 2.78 1s14A1 CYS 1214 HB3 -0.05 -0.07 0.02 -0.04 2.97 2.84 1s14A1 TYR 1215 H 0.19 0.40 0.04 -0.55 8.29 8.37 1s14A1 TYR 1215 HA 0.04 0.08 0.87 -0.75 4.56 4.79 1s14A1 TYR 1215 HB2 0.02 0.28 0.11 -0.04 3.06 3.42 1s14A1 TYR 1215 HB3 0.01 -0.05 0.08 -0.04 2.98 2.98 1s14A1 TYR 1215 HD2 0.03 0.03 -0.20 -0.04 7.15 6.97 1s14A1 TYR 1215 HE2 0.00 -0.01 -0.05 -0.04 6.85 6.75 1s14A1 GLN 1216 H 0.02 0.20 0.07 -0.55 8.47 8.22 1s14A1 GLN 1216 HA 0.04 0.09 0.37 -0.75 4.36 4.10 1s14A1 GLN 1216 HB2 0.02 -0.04 0.13 -0.04 2.15 2.21 1s14A1 GLN 1216 HB3 0.02 0.05 -0.08 -0.04 2.02 1.97 1s14A1 GLN 1216 HG2 0.00 -0.00 0.02 -0.04 2.40 2.38 1s14A1 GLN 1216 HG3 0.01 0.05 0.04 -0.04 2.39 2.45 1s14A1 GLN 1216 HE21 -0.05 0.08 0.01 -0.04 6.97 6.97 1s14A1 GLN 1216 HE22 -0.02 -0.04 0.07 -0.04 7.69 7.66 1s14A1 ASP 1217 H 0.08 -0.01 -0.26 -0.55 8.40 7.66 1s14A1 ASP 1217 HA 0.04 0.26 0.44 -0.75 4.63 4.61 1s14A1 ASP 1217 HB2 0.02 0.04 0.05 -0.04 2.71 2.78 1s14A1 ASP 1217 HB3 0.03 0.06 -0.26 -0.04 2.70 2.49