============================================================================= 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. PHE 2 1.000 18.616 29.378 30.686 -99.200 -91.000 TYR 19 0.840 21.169 7.321 30.505 -99.200 -91.000 PHE 28 1.000 31.008 6.072 34.138 -99.200 -91.000 TYR 42 0.840 32.508 5.714 45.067 -99.200 -91.000 PHE 43 1.000 29.025 6.684 49.279 -99.200 -91.000 TYR 64 0.840 20.682 19.289 36.611 -99.200 -91.000 TRP 68 1.040 25.246 27.904 36.390 -99.200 -91.000 TRP6 68 1.020 25.743 27.220 38.597 -99.200 -91.000 TYR 70 0.840 23.126 18.251 31.578 -99.200 -91.000 TRP 75 1.040 32.559 18.934 32.899 -99.200 -91.000 TRP6 75 1.020 34.597 18.066 32.069 -99.200 -91.000 PHE 78 1.000 32.031 13.153 32.223 -99.200 -91.000 TRP 82 1.040 38.486 10.852 34.329 -99.200 -91.000 TRP6 82 1.020 37.657 12.902 33.481 -99.200 -91.000 TYR 84 0.840 37.141 4.235 44.617 -99.200 -91.000 TYR 92 0.840 41.356 7.747 34.597 -99.200 -91.000 PHE 94 1.000 34.036 0.783 29.222 -99.200 -91.000 PHE 102 1.000 28.621 17.243 29.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dwyA1 ILE 1084 HA 0.01 -0.07 0.23 -0.75 4.18 3.60 3dwyA1 PHE 1085 H 0.22 0.18 0.16 -0.55 8.34 8.34 3dwyA1 PHE 1085 HA 0.01 0.16 0.89 -0.75 4.62 4.93 3dwyA1 PHE 1085 HB2 0.01 0.15 0.13 -0.04 3.15 3.40 3dwyA1 PHE 1085 HB3 0.01 -0.05 -0.02 -0.04 3.06 2.95 3dwyA1 PHE 1085 HD2 0.03 0.00 0.06 -0.04 7.28 7.32 3dwyA1 PHE 1085 HE2 0.06 0.01 0.04 -0.04 7.38 7.45 3dwyA1 PHE 1085 HZ 0.06 0.06 0.00 -0.04 7.32 7.40 3dwyA1 LYS 1086 H 0.10 0.16 0.18 -0.55 8.42 8.31 3dwyA1 LYS 1086 HA 0.05 0.22 0.79 -0.75 4.32 4.63 3dwyA1 LYS 1086 HB2 0.04 -0.14 0.16 -0.04 1.87 1.90 3dwyA1 LYS 1086 HB3 0.03 0.01 0.13 -0.04 1.79 1.92 3dwyA1 LYS 1086 HG2 0.02 0.07 -0.02 -0.04 1.46 1.49 3dwyA1 LYS 1086 HG3 0.02 0.04 0.10 -0.04 1.46 1.57 3dwyA1 LYS 1086 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 3dwyA1 LYS 1086 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 3dwyA1 LYS 1086 HE2 0.00 0.03 0.02 -0.04 2.99 3.01 3dwyA1 LYS 1086 HE3 0.01 -0.00 0.04 -0.04 2.99 3.00 3dwyA1 PRO 1087 HA 0.03 0.15 0.25 -0.51 4.44 4.36 3dwyA1 PRO 1087 HB2 0.00 0.05 0.03 -0.04 2.28 2.32 3dwyA1 PRO 1087 HB3 0.01 0.13 0.14 -0.04 2.02 2.25 3dwyA1 PRO 1087 HG2 0.01 -0.06 0.14 -0.04 2.03 2.08 3dwyA1 PRO 1087 HG3 0.01 0.11 0.12 -0.04 2.03 2.22 3dwyA1 PRO 1087 HD2 0.03 0.05 0.26 -0.04 3.68 3.98 3dwyA1 PRO 1087 HD3 0.04 0.28 0.29 -0.04 3.65 4.21 3dwyA1 GLU 1088 H 0.02 0.12 -0.11 -0.55 8.60 8.08 3dwyA1 GLU 1088 HA -0.00 0.14 0.48 -0.75 4.29 4.15 3dwyA1 GLU 1088 HB2 -0.00 0.05 0.09 -0.04 2.09 2.19 3dwyA1 GLU 1088 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 3dwyA1 GLU 1088 HG2 0.01 0.04 -0.21 -0.04 2.34 2.13 3dwyA1 GLU 1088 HG3 0.00 0.04 -0.02 -0.04 2.34 2.33 3dwyA1 GLU 1089 H 0.03 0.11 -0.22 -0.55 8.60 7.98 3dwyA1 GLU 1089 HA 0.02 0.08 0.60 -0.75 4.29 4.24 3dwyA1 GLU 1089 HB2 0.07 0.05 0.18 -0.04 2.09 2.35 3dwyA1 GLU 1089 HB3 0.06 0.06 0.07 -0.04 1.99 2.14 3dwyA1 GLU 1089 HG2 0.02 0.03 0.02 -0.04 2.34 2.37 3dwyA1 GLU 1089 HG3 0.03 -0.10 0.03 -0.04 2.34 2.26 3dwyA1 LEU 1090 H 0.06 0.61 -0.04 -0.55 8.37 8.44 3dwyA1 LEU 1090 HA -0.03 0.04 0.45 -0.75 4.35 4.06 3dwyA1 LEU 1090 HB2 0.01 0.01 -0.02 -0.04 1.64 1.59 3dwyA1 LEU 1090 HB3 -0.02 0.14 0.05 -0.04 1.64 1.76 3dwyA1 LEU 1090 HG -0.24 -0.07 -0.05 -0.04 1.64 1.23 3dwyA1 LEU 1090 HD13 -0.41 -0.00 -0.30 -0.04 0.93 0.18 3dwyA1 LEU 1090 HD23 -0.09 0.01 -0.28 -0.04 0.89 0.50 3dwyA1 ARG 1091 H -0.02 0.55 -0.11 -0.55 8.46 8.33 3dwyA1 ARG 1091 HA -0.07 -0.02 0.45 -0.75 4.34 3.94 3dwyA1 ARG 1091 HB2 -0.02 0.16 0.18 -0.04 1.90 2.18 3dwyA1 ARG 1091 HB3 -0.02 0.03 0.21 -0.04 1.80 1.97 3dwyA1 ARG 1091 HG2 -0.02 -0.04 -0.23 -0.04 1.67 1.33 3dwyA1 ARG 1091 HG3 -0.02 -0.06 -0.07 -0.04 1.67 1.48 3dwyA1 ARG 1091 HD2 -0.02 0.11 0.04 -0.04 3.22 3.31 3dwyA1 ARG 1091 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.14 3dwyA1 GLN 1092 H -0.02 0.49 -0.19 -0.55 8.47 8.21 3dwyA1 GLN 1092 HA -0.02 -0.01 0.41 -0.75 4.36 3.98 3dwyA1 GLN 1092 HB2 -0.01 0.04 0.17 -0.04 2.15 2.31 3dwyA1 GLN 1092 HB3 -0.00 0.09 0.21 -0.04 2.02 2.28 3dwyA1 GLN 1092 HG2 -0.00 0.02 -0.16 -0.04 2.40 2.22 3dwyA1 GLN 1092 HG3 -0.01 -0.05 0.05 -0.04 2.39 2.35 3dwyA1 GLN 1092 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.90 3dwyA1 GLN 1092 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 3dwyA1 ALA 1093 H -0.03 0.53 -0.18 -0.55 8.40 8.18 3dwyA1 ALA 1093 HA -0.01 0.02 0.44 -0.75 4.34 4.03 3dwyA1 ALA 1093 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3dwyA1 LEU 1094 H -0.12 0.43 -0.19 -0.55 8.37 7.94 3dwyA1 LEU 1094 HA -0.13 0.07 0.57 -0.75 4.35 4.10 3dwyA1 LEU 1094 HB2 -0.37 0.11 0.09 -0.04 1.64 1.43 3dwyA1 LEU 1094 HB3 -0.87 -0.12 0.02 -0.04 1.64 0.63 3dwyA1 LEU 1094 HG -0.21 0.12 0.01 -0.04 1.64 1.52 3dwyA1 LEU 1094 HD13 -0.46 -0.04 -0.07 -0.04 0.93 0.32 3dwyA1 LEU 1094 HD23 -0.13 -0.02 -0.06 -0.04 0.89 0.64 3dwyA1 MET 1095 H -0.08 0.57 -0.06 -0.55 8.47 8.35 3dwyA1 MET 1095 HA -0.02 -0.07 0.32 -0.75 4.52 3.99 3dwyA1 MET 1095 HB2 -0.03 0.20 0.13 -0.04 2.15 2.41 3dwyA1 MET 1095 HB3 -0.02 0.10 0.10 -0.04 2.03 2.17 3dwyA1 MET 1095 HG2 -0.02 0.01 -0.03 -0.04 2.63 2.56 3dwyA1 MET 1095 HG3 -0.00 -0.07 -0.13 -0.04 2.56 2.32 3dwyA1 MET 1095 HE3 -0.01 0.02 -0.04 -0.04 2.10 2.03 3dwyA1 PRO 1096 HA 0.03 0.00 0.44 -0.51 4.44 4.40 3dwyA1 PRO 1096 HB2 0.01 0.07 -0.04 -0.04 2.28 2.27 3dwyA1 PRO 1096 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 3dwyA1 PRO 1096 HG2 -0.00 0.14 0.04 -0.04 2.03 2.16 3dwyA1 PRO 1096 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.03 3dwyA1 PRO 1096 HD2 -0.03 0.18 -0.48 -0.04 3.68 3.31 3dwyA1 PRO 1096 HD3 -0.01 0.16 0.08 -0.04 3.65 3.84 3dwyA1 THR 1097 H 0.04 0.38 -0.29 -0.55 8.28 7.86 3dwyA1 THR 1097 HA 0.09 0.06 0.54 -0.75 4.39 4.32 3dwyA1 THR 1097 HB 0.13 -0.07 0.02 -0.04 4.32 4.36 3dwyA1 THR 1097 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.09 3dwyA1 LEU 1098 H 0.15 0.40 -0.07 -0.55 8.37 8.30 3dwyA1 LEU 1098 HA 0.23 0.03 0.62 -0.75 4.35 4.47 3dwyA1 LEU 1098 HB2 0.27 -0.00 0.04 -0.04 1.64 1.91 3dwyA1 LEU 1098 HB3 0.15 0.11 0.12 -0.04 1.64 1.98 3dwyA1 LEU 1098 HG 0.39 -0.01 -0.13 -0.04 1.64 1.84 3dwyA1 LEU 1098 HD13 0.16 -0.02 0.03 -0.04 0.93 1.06 3dwyA1 LEU 1098 HD23 0.22 0.00 -0.08 -0.04 0.89 0.99 3dwyA1 GLU 1099 H 0.10 0.77 0.00 -0.55 8.60 8.93 3dwyA1 GLU 1099 HA 0.14 -0.02 0.35 -0.75 4.29 4.01 3dwyA1 GLU 1099 HB2 0.05 0.10 0.12 -0.04 2.09 2.33 3dwyA1 GLU 1099 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 3dwyA1 GLU 1099 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.24 3dwyA1 GLU 1099 HG3 0.03 0.08 -0.02 -0.04 2.34 2.38 3dwyA1 ALA 1100 H 0.09 0.50 -0.29 -0.55 8.40 8.15 3dwyA1 ALA 1100 HA 0.06 -0.00 0.35 -0.75 4.34 3.99 3dwyA1 ALA 1100 HB3 0.07 0.04 0.08 -0.04 1.41 1.56 3dwyA1 LEU 1101 H 0.11 0.37 -0.25 -0.55 8.37 8.06 3dwyA1 LEU 1101 HA 0.01 0.00 0.51 -0.75 4.35 4.12 3dwyA1 LEU 1101 HB2 -0.01 0.13 0.18 -0.04 1.64 1.90 3dwyA1 LEU 1101 HB3 -0.10 -0.08 0.03 -0.04 1.64 1.45 3dwyA1 LEU 1101 HG 0.14 0.30 0.15 -0.04 1.64 2.20 3dwyA1 LEU 1101 HD13 -0.19 -0.04 0.00 -0.04 0.93 0.66 3dwyA1 LEU 1101 HD23 0.09 -0.05 0.02 -0.04 0.89 0.91 3dwyA1 TYR 1102 H 0.19 0.55 -0.03 -0.55 8.29 8.44 3dwyA1 TYR 1102 HA 0.03 -0.03 0.38 -0.75 4.56 4.18 3dwyA1 TYR 1102 HB2 0.02 0.09 0.12 -0.04 3.06 3.25 3dwyA1 TYR 1102 HB3 0.02 -0.02 -0.07 -0.04 2.98 2.86 3dwyA1 TYR 1102 HD2 0.03 0.09 -0.05 -0.04 7.15 7.18 3dwyA1 TYR 1102 HE2 0.03 0.01 -0.04 -0.04 6.85 6.80 3dwyA1 ARG 1103 H 0.11 0.44 -0.42 -0.55 8.46 8.04 3dwyA1 ARG 1103 HA 0.07 0.01 0.34 -0.75 4.34 4.01 3dwyA1 ARG 1103 HB2 0.04 0.10 0.03 -0.04 1.90 2.03 3dwyA1 ARG 1103 HB3 0.03 -0.10 0.08 -0.04 1.80 1.77 3dwyA1 ARG 1103 HG2 0.09 0.17 0.02 -0.04 1.67 1.90 3dwyA1 ARG 1103 HG3 0.05 -0.07 -0.15 -0.04 1.67 1.46 3dwyA1 ARG 1103 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.13 3dwyA1 ARG 1103 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.16 3dwyA1 GLN 1104 H 0.02 0.48 -0.40 -0.55 8.47 8.02 3dwyA1 GLN 1104 HA -0.02 0.04 0.50 -0.75 4.36 4.12 3dwyA1 GLN 1104 HB2 -0.04 0.02 0.17 -0.04 2.15 2.26 3dwyA1 GLN 1104 HB3 -0.08 -0.13 0.03 -0.04 2.02 1.79 3dwyA1 GLN 1104 HG2 -0.00 0.34 0.20 -0.04 2.40 2.89 3dwyA1 GLN 1104 HG3 -0.04 -0.09 0.00 -0.04 2.39 2.22 3dwyA1 GLN 1104 HE21 0.00 -0.08 -0.05 -0.04 6.97 6.80 3dwyA1 GLN 1104 HE22 0.02 0.54 0.05 -0.04 7.69 8.25 3dwyA1 ASP 1105 H -0.04 0.33 0.24 -0.55 8.40 8.38 3dwyA1 ASP 1105 HA -0.03 0.06 0.78 -0.75 4.63 4.68 3dwyA1 ASP 1105 HB2 0.01 0.14 -0.09 -0.04 2.71 2.72 3dwyA1 ASP 1105 HB3 -0.01 0.01 0.17 -0.04 2.70 2.82 3dwyA1 PRO 1106 HA -0.03 0.09 0.36 -0.51 4.44 4.35 3dwyA1 PRO 1106 HB2 0.16 0.01 0.06 -0.04 2.28 2.47 3dwyA1 PRO 1106 HB3 0.04 0.04 0.09 -0.04 2.02 2.15 3dwyA1 PRO 1106 HG2 -0.57 0.03 -0.02 -0.04 2.03 1.42 3dwyA1 PRO 1106 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 3dwyA1 PRO 1106 HD2 -0.22 0.07 0.11 -0.04 3.68 3.60 3dwyA1 PRO 1106 HD3 -0.07 0.16 0.46 -0.04 3.65 4.16 3dwyA1 GLU 1107 H -0.29 0.11 -0.30 -0.55 8.60 7.58 3dwyA1 GLU 1107 HA -0.96 0.04 0.04 -0.75 4.29 2.66 3dwyA1 GLU 1107 HB2 -0.19 0.01 -0.00 -0.04 2.09 1.86 3dwyA1 GLU 1107 HB3 -0.14 0.14 0.08 -0.04 1.99 2.03 3dwyA1 GLU 1107 HG2 -0.27 0.04 0.05 -0.04 2.34 2.13 3dwyA1 GLU 1107 HG3 -1.30 -0.03 -0.01 -0.04 2.34 0.96 3dwyA1 SER 1108 H -0.03 0.56 -0.09 -0.55 8.46 8.36 3dwyA1 SER 1108 HA 0.17 0.04 0.63 -0.75 4.49 4.59 3dwyA1 SER 1108 HB2 -0.10 -0.17 0.00 -0.04 3.95 3.65 3dwyA1 SER 1108 HB3 -0.02 0.26 0.17 -0.04 3.93 4.31 3dwyA1 LEU 1109 H 0.09 0.48 -0.21 -0.55 8.37 8.18 3dwyA1 LEU 1109 HA 0.04 0.01 0.15 -0.75 4.35 3.79 3dwyA1 LEU 1109 HB2 0.12 0.10 0.13 -0.04 1.64 1.95 3dwyA1 LEU 1109 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 3dwyA1 LEU 1109 HG 0.05 0.02 0.11 -0.04 1.64 1.78 3dwyA1 LEU 1109 HD13 0.07 -0.01 0.06 -0.04 0.93 1.00 3dwyA1 LEU 1109 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 3dwyA1 PRO 1110 HA -0.22 0.09 0.60 -0.51 4.44 4.40 3dwyA1 PRO 1110 HB2 -1.29 0.06 -0.10 -0.04 2.28 0.91 3dwyA1 PRO 1110 HB3 -0.42 -0.04 0.10 -0.04 2.02 1.61 3dwyA1 PRO 1110 HG2 -0.06 0.04 -0.02 -0.04 2.03 1.94 3dwyA1 PRO 1110 HG3 -0.11 -0.02 0.00 -0.04 2.03 1.85 3dwyA1 PRO 1110 HD2 0.22 0.31 -0.24 -0.04 3.68 3.92 3dwyA1 PRO 1110 HD3 0.23 0.12 0.06 -0.04 3.65 4.02 3dwyA1 PHE 1111 H -0.04 0.63 -0.40 -0.55 8.34 7.98 3dwyA1 PHE 1111 HA -0.07 0.17 0.79 -0.75 4.62 4.76 3dwyA1 PHE 1111 HB2 -0.12 0.15 0.09 -0.04 3.15 3.22 3dwyA1 PHE 1111 HB3 -0.13 -0.16 0.15 -0.04 3.06 2.88 3dwyA1 PHE 1111 HD2 -0.04 0.08 0.02 -0.04 7.28 7.29 3dwyA1 PHE 1111 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 3dwyA1 PHE 1111 HZ -0.04 0.12 0.05 -0.04 7.32 7.40 3dwyA1 ARG 1112 H -0.02 0.38 -0.07 -0.55 8.46 8.19 3dwyA1 ARG 1112 HA -0.07 -0.03 0.38 -0.75 4.34 3.86 3dwyA1 ARG 1112 HB2 0.03 0.13 0.10 -0.04 1.90 2.12 3dwyA1 ARG 1112 HB3 0.11 -0.04 0.08 -0.04 1.80 1.92 3dwyA1 ARG 1112 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.54 3dwyA1 ARG 1112 HG3 -0.02 0.17 -0.16 -0.04 1.67 1.62 3dwyA1 ARG 1112 HD2 0.07 -0.01 -0.04 -0.04 3.22 3.20 3dwyA1 ARG 1112 HD3 0.16 -0.04 -0.01 -0.04 3.22 3.29 3dwyA1 GLN 1113 H -0.02 0.32 -0.44 -0.55 8.47 7.79 3dwyA1 GLN 1113 HA 0.02 0.04 0.62 -0.75 4.36 4.28 3dwyA1 GLN 1113 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 3dwyA1 GLN 1113 HB3 0.01 0.04 -0.17 -0.04 2.02 1.87 3dwyA1 GLN 1113 HG2 -0.05 0.12 -0.21 -0.04 2.40 2.23 3dwyA1 GLN 1113 HG3 -0.02 -0.02 -0.09 -0.04 2.39 2.22 3dwyA1 GLN 1113 HE21 -0.08 0.41 0.09 -0.04 6.97 7.35 3dwyA1 GLN 1113 HE22 -0.10 0.06 -0.10 -0.04 7.69 7.51 3dwyA1 PRO 1114 HA 0.00 0.04 0.42 -0.51 4.44 4.39 3dwyA1 PRO 1114 HB2 0.02 0.05 -0.12 -0.04 2.28 2.19 3dwyA1 PRO 1114 HB3 0.04 0.05 0.01 -0.04 2.02 2.08 3dwyA1 PRO 1114 HG2 0.02 0.07 0.01 -0.04 2.03 2.08 3dwyA1 PRO 1114 HG3 0.02 -0.04 -0.02 -0.04 2.03 1.95 3dwyA1 PRO 1114 HD2 0.00 0.13 0.12 -0.04 3.68 3.88 3dwyA1 PRO 1114 HD3 0.01 0.08 0.15 -0.04 3.65 3.86 3dwyA1 VAL 1115 H -0.05 0.10 0.14 -0.55 8.24 7.88 3dwyA1 VAL 1115 HA -0.22 0.09 0.63 -0.75 4.13 3.88 3dwyA1 VAL 1115 HB -0.32 -0.02 0.16 -0.04 2.12 1.90 3dwyA1 VAL 1115 HG13 -1.08 -0.01 -0.14 -0.04 0.97 -0.30 3dwyA1 VAL 1115 HG23 -0.24 0.03 0.08 -0.04 0.95 0.78 3dwyA1 ASP 1116 H -0.16 0.23 0.07 -0.55 8.40 7.99 3dwyA1 ASP 1116 HA -0.07 0.24 0.83 -0.75 4.63 4.87 3dwyA1 ASP 1116 HB2 -0.05 0.14 0.00 -0.04 2.71 2.76 3dwyA1 ASP 1116 HB3 -0.08 -0.03 0.19 -0.04 2.70 2.75 3dwyA1 PRO 1117 HA -0.27 0.07 0.38 -0.51 4.44 4.11 3dwyA1 PRO 1117 HB2 -0.26 0.04 -0.06 -0.04 2.28 1.95 3dwyA1 PRO 1117 HB3 -0.31 0.20 0.08 -0.04 2.02 1.96 3dwyA1 PRO 1117 HG2 -1.53 0.07 0.04 -0.04 2.03 0.57 3dwyA1 PRO 1117 HG3 -0.78 0.05 -0.02 -0.04 2.03 1.24 3dwyA1 PRO 1117 HD2 -0.16 0.07 0.15 -0.04 3.68 3.70 3dwyA1 PRO 1117 HD3 -0.28 0.44 -0.05 -0.04 3.65 3.71 3dwyA1 GLN 1118 H -0.08 0.15 -0.17 -0.55 8.47 7.83 3dwyA1 GLN 1118 HA -0.03 0.11 0.47 -0.75 4.36 4.15 3dwyA1 GLN 1118 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 3dwyA1 GLN 1118 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 3dwyA1 GLN 1118 HG2 0.00 0.02 -0.04 -0.04 2.40 2.34 3dwyA1 GLN 1118 HG3 -0.01 0.04 -0.25 -0.04 2.39 2.12 3dwyA1 GLN 1118 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 3dwyA1 GLN 1118 HE22 -0.01 0.02 0.02 -0.04 7.69 7.68 3dwyA1 LEU 1119 H -0.05 0.06 -0.17 -0.55 8.37 7.66 3dwyA1 LEU 1119 HA -0.03 0.09 0.49 -0.75 4.35 4.15 3dwyA1 LEU 1119 HB2 -0.06 0.07 0.12 -0.04 1.64 1.72 3dwyA1 LEU 1119 HB3 -0.04 0.04 0.03 -0.04 1.64 1.62 3dwyA1 LEU 1119 HG -0.03 -0.09 0.03 -0.04 1.64 1.51 3dwyA1 LEU 1119 HD13 -0.03 0.01 0.02 -0.04 0.93 0.88 3dwyA1 LEU 1119 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 3dwyA1 LEU 1120 H -0.10 0.26 -0.28 -0.55 8.37 7.71 3dwyA1 LEU 1120 HA -0.06 0.12 0.40 -0.75 4.35 4.05 3dwyA1 LEU 1120 HB2 -0.15 -0.05 0.06 -0.04 1.64 1.46 3dwyA1 LEU 1120 HB3 -0.09 -0.01 0.03 -0.04 1.64 1.53 3dwyA1 LEU 1120 HG -0.12 0.00 -0.00 -0.04 1.64 1.47 3dwyA1 LEU 1120 HD13 -0.23 -0.02 -0.08 -0.04 0.93 0.56 3dwyA1 LEU 1120 HD23 -0.08 0.01 -0.00 -0.04 0.89 0.77 3dwyA1 GLY 1121 H -0.05 0.25 -0.59 -0.55 8.43 7.50 3dwyA1 GLY 1121 HA2 -0.03 0.01 0.30 -0.51 4.01 3.79 3dwyA1 GLY 1121 HA3 -0.02 0.02 0.53 -0.51 4.01 4.03 3dwyA1 ILE 1122 H -0.07 0.37 -0.15 -0.55 8.25 7.84 3dwyA1 ILE 1122 HA 0.03 0.23 0.81 -0.75 4.18 4.49 3dwyA1 ILE 1122 HB 0.13 -0.08 0.12 -0.04 1.89 2.03 3dwyA1 ILE 1122 HG12 -0.14 0.03 -0.02 -0.04 1.49 1.32 3dwyA1 ILE 1122 HG13 -0.19 -0.14 0.17 -0.04 1.21 1.01 3dwyA1 ILE 1122 HG23 0.05 0.06 -0.11 -0.04 0.93 0.89 3dwyA1 ILE 1122 HD13 -0.27 0.01 -0.01 -0.04 0.88 0.57 3dwyA1 PRO 1123 HA -0.02 0.05 0.35 -0.51 4.44 4.30 3dwyA1 PRO 1123 HB2 0.03 0.04 -0.01 -0.04 2.28 2.30 3dwyA1 PRO 1123 HB3 0.01 0.03 0.05 -0.04 2.02 2.07 3dwyA1 PRO 1123 HG2 0.03 0.02 0.01 -0.04 2.03 2.04 3dwyA1 PRO 1123 HG3 0.02 0.07 0.01 -0.04 2.03 2.08 3dwyA1 PRO 1123 HD2 0.02 0.24 -0.02 -0.04 3.68 3.88 3dwyA1 PRO 1123 HD3 -0.00 0.11 -0.25 -0.04 3.65 3.47 3dwyA1 ASP 1124 H 0.08 0.12 -0.45 -0.55 8.40 7.60 3dwyA1 ASP 1124 HA 0.07 0.14 0.47 -0.75 4.63 4.55 3dwyA1 ASP 1124 HB2 0.12 0.04 0.07 -0.04 2.71 2.89 3dwyA1 ASP 1124 HB3 0.08 0.01 0.02 -0.04 2.70 2.77 3dwyA1 TYR 1125 H 0.02 0.46 -0.35 -0.55 8.29 7.87 3dwyA1 TYR 1125 HA -0.33 0.07 0.18 -0.75 4.56 3.72 3dwyA1 TYR 1125 HB2 -0.49 0.04 0.13 -0.04 3.06 2.70 3dwyA1 TYR 1125 HB3 -0.61 -0.02 0.13 -0.04 2.98 2.44 3dwyA1 TYR 1125 HD2 -1.53 0.02 -0.05 -0.04 7.15 5.55 3dwyA1 TYR 1125 HE2 -0.14 0.02 -0.02 -0.04 6.85 6.67 3dwyA1 PHE 1126 H -0.06 0.16 -0.10 -0.55 8.34 7.78 3dwyA1 PHE 1126 HA -0.17 0.36 0.54 -0.75 4.62 4.60 3dwyA1 PHE 1126 HB2 0.02 -0.03 0.03 -0.04 3.15 3.13 3dwyA1 PHE 1126 HB3 -0.01 0.06 0.10 -0.04 3.06 3.17 3dwyA1 PHE 1126 HD2 -0.00 0.16 0.02 -0.04 7.28 7.42 3dwyA1 PHE 1126 HE2 0.13 -0.04 0.01 -0.04 7.38 7.44 3dwyA1 PHE 1126 HZ 0.05 0.03 0.04 -0.04 7.32 7.41 3dwyA1 ASP 1127 H 0.08 0.16 -0.47 -0.55 8.40 7.62 3dwyA1 ASP 1127 HA 0.06 0.09 0.65 -0.75 4.63 4.68 3dwyA1 ASP 1127 HB2 0.07 0.20 0.05 -0.04 2.71 2.99 3dwyA1 ASP 1127 HB3 0.05 -0.03 -0.00 -0.04 2.70 2.67 3dwyA1 ILE 1128 H -0.01 0.28 -0.23 -0.55 8.25 7.74 3dwyA1 ILE 1128 HA 0.04 0.13 0.80 -0.75 4.18 4.40 3dwyA1 ILE 1128 HB 0.12 0.05 0.11 -0.04 1.89 2.14 3dwyA1 ILE 1128 HG12 0.11 0.01 -0.15 -0.04 1.49 1.42 3dwyA1 ILE 1128 HG13 0.15 -0.01 -0.05 -0.04 1.21 1.26 3dwyA1 ILE 1128 HG23 0.12 -0.01 -0.16 -0.04 0.93 0.85 3dwyA1 ILE 1128 HD13 0.06 0.02 -0.04 -0.04 0.88 0.88 3dwyA1 VAL 1129 H -0.25 0.75 0.24 -0.55 8.24 8.43 3dwyA1 VAL 1129 HA -0.08 0.06 0.76 -0.75 4.13 4.11 3dwyA1 VAL 1129 HB -1.07 0.05 0.12 -0.04 2.12 1.18 3dwyA1 VAL 1129 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.73 3dwyA1 VAL 1129 HG23 -0.23 -0.01 -0.02 -0.04 0.95 0.66 3dwyA1 LYS 1130 H -0.01 0.19 0.03 -0.55 8.42 8.08 3dwyA1 LYS 1130 HA -0.02 0.21 0.50 -0.75 4.32 4.25 3dwyA1 LYS 1130 HB2 -0.00 -0.04 0.02 -0.04 1.87 1.80 3dwyA1 LYS 1130 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 3dwyA1 LYS 1130 HG2 0.01 0.07 -0.09 -0.04 1.46 1.41 3dwyA1 LYS 1130 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.35 3dwyA1 LYS 1130 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.55 3dwyA1 LYS 1130 HD3 0.02 0.16 -0.29 -0.04 1.68 1.52 3dwyA1 LYS 1130 HE2 0.03 0.06 -0.08 -0.04 2.99 2.96 3dwyA1 LYS 1130 HE3 0.02 0.08 -0.24 -0.04 2.99 2.80 3dwyA1 ASN 1131 H -0.01 0.04 -0.16 -0.55 8.53 7.85 3dwyA1 ASN 1131 HA -0.04 0.21 0.79 -0.75 4.76 4.97 3dwyA1 ASN 1131 HB2 0.01 -0.05 0.12 -0.04 2.88 2.92 3dwyA1 ASN 1131 HB3 -0.00 0.03 0.05 -0.04 2.79 2.83 3dwyA1 ASN 1131 HD21 -0.02 -0.03 -0.07 -0.04 7.03 6.87 3dwyA1 ASN 1131 HD22 -0.03 0.08 0.03 -0.04 7.74 7.78 3dwyA1 PRO 1132 HA 0.11 0.04 0.46 -0.51 4.44 4.55 3dwyA1 PRO 1132 HB2 0.15 -0.03 -0.06 -0.04 2.28 2.30 3dwyA1 PRO 1132 HB3 0.40 0.02 0.07 -0.04 2.02 2.47 3dwyA1 PRO 1132 HG2 -0.02 -0.01 0.04 -0.04 2.03 2.01 3dwyA1 PRO 1132 HG3 0.04 0.05 0.02 -0.04 2.03 2.10 3dwyA1 PRO 1132 HD2 -0.10 0.14 0.11 -0.04 3.68 3.79 3dwyA1 PRO 1132 HD3 -0.06 0.25 -0.34 -0.04 3.65 3.46 3dwyA1 MET 1133 H 0.06 0.29 0.22 -0.55 8.47 8.50 3dwyA1 MET 1133 HA 0.00 0.06 0.57 -0.75 4.52 4.40 3dwyA1 MET 1133 HB2 -0.03 0.13 -0.23 -0.04 2.15 1.99 3dwyA1 MET 1133 HB3 -0.08 -0.04 -0.01 -0.04 2.03 1.85 3dwyA1 MET 1133 HG2 -0.10 0.08 0.05 -0.04 2.63 2.62 3dwyA1 MET 1133 HG3 -0.13 -0.03 -0.07 -0.04 2.56 2.29 3dwyA1 MET 1133 HE3 -0.00 0.07 0.03 -0.04 2.10 2.15 3dwyA1 ASP 1134 H -0.02 0.22 0.19 -0.55 8.40 8.24 3dwyA1 ASP 1134 HA 0.00 0.22 0.59 -0.75 4.63 4.69 3dwyA1 ASP 1134 HB2 0.03 0.27 0.01 -0.04 2.71 2.98 3dwyA1 ASP 1134 HB3 0.03 0.04 -0.23 -0.04 2.70 2.50 3dwyA1 LEU 1135 H -0.03 0.75 0.25 -0.55 8.37 8.79 3dwyA1 LEU 1135 HA -0.08 0.02 0.36 -0.75 4.35 3.90 3dwyA1 LEU 1135 HB2 -0.27 0.11 0.06 -0.04 1.64 1.50 3dwyA1 LEU 1135 HB3 -0.57 -0.01 -0.01 -0.04 1.64 1.01 3dwyA1 LEU 1135 HG -0.16 0.02 0.03 -0.04 1.64 1.49 3dwyA1 LEU 1135 HD13 -0.52 0.01 -0.16 -0.04 0.93 0.21 3dwyA1 LEU 1135 HD23 -0.26 -0.01 -0.02 -0.04 0.89 0.57 3dwyA1 SER 1136 H 0.05 0.22 -0.24 -0.55 8.46 7.95 3dwyA1 SER 1136 HA 0.19 0.08 0.40 -0.75 4.49 4.41 3dwyA1 SER 1136 HB2 0.07 -0.00 0.09 -0.04 3.95 4.08 3dwyA1 SER 1136 HB3 0.10 0.43 0.13 -0.04 3.93 4.55 3dwyA1 THR 1137 H 0.03 0.11 -0.33 -0.55 8.28 7.54 3dwyA1 THR 1137 HA 0.01 0.10 0.52 -0.75 4.39 4.27 3dwyA1 THR 1137 HB 0.01 -0.02 0.11 -0.04 4.32 4.38 3dwyA1 THR 1137 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.13 3dwyA1 ILE 1138 H 0.04 0.43 -0.09 -0.55 8.25 8.07 3dwyA1 ILE 1138 HA 0.17 0.03 0.43 -0.75 4.18 4.06 3dwyA1 ILE 1138 HB 0.04 0.11 0.13 -0.04 1.89 2.14 3dwyA1 ILE 1138 HG12 -0.04 -0.04 -0.09 -0.04 1.49 1.29 3dwyA1 ILE 1138 HG13 -0.05 0.09 -0.00 -0.04 1.21 1.21 3dwyA1 ILE 1138 HG23 0.18 -0.01 -0.14 -0.04 0.93 0.92 3dwyA1 ILE 1138 HD13 -0.31 0.01 -0.22 -0.04 0.88 0.32 3dwyA1 LYS 1139 H 0.14 0.69 -0.05 -0.55 8.42 8.64 3dwyA1 LYS 1139 HA 0.13 0.02 0.51 -0.75 4.32 4.22 3dwyA1 LYS 1139 HB2 0.20 0.07 0.10 -0.04 1.87 2.19 3dwyA1 LYS 1139 HB3 0.08 0.09 0.10 -0.04 1.79 2.01 3dwyA1 LYS 1139 HG2 0.01 -0.04 -0.09 -0.04 1.46 1.30 3dwyA1 LYS 1139 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 3dwyA1 LYS 1139 HD2 -0.17 0.01 -0.03 -0.04 1.69 1.45 3dwyA1 LYS 1139 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.57 3dwyA1 LYS 1139 HE2 -0.10 0.00 -0.04 -0.04 2.99 2.81 3dwyA1 LYS 1139 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.84 3dwyA1 ARG 1140 H 0.04 0.53 -0.16 -0.55 8.46 8.32 3dwyA1 ARG 1140 HA -0.01 0.02 0.34 -0.75 4.34 3.93 3dwyA1 ARG 1140 HB2 0.00 0.05 0.14 -0.04 1.90 2.05 3dwyA1 ARG 1140 HB3 -0.01 0.08 0.16 -0.04 1.80 1.98 3dwyA1 ARG 1140 HG2 -0.04 -0.00 -0.14 -0.04 1.67 1.44 3dwyA1 ARG 1140 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.61 3dwyA1 ARG 1140 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.12 3dwyA1 ARG 1140 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.13 3dwyA1 LYS 1141 H -0.04 0.51 -0.30 -0.55 8.42 8.03 3dwyA1 LYS 1141 HA -0.21 0.03 0.35 -0.75 4.32 3.73 3dwyA1 LYS 1141 HB2 -0.23 0.11 0.15 -0.04 1.87 1.86 3dwyA1 LYS 1141 HB3 -1.03 -0.10 -0.08 -0.04 1.79 0.54 3dwyA1 LYS 1141 HG2 -0.24 -0.04 -0.01 -0.04 1.46 1.13 3dwyA1 LYS 1141 HG3 -0.12 0.10 0.03 -0.04 1.46 1.43 3dwyA1 LYS 1141 HD2 -0.07 -0.02 -0.06 -0.04 1.69 1.50 3dwyA1 LYS 1141 HD3 -0.05 -0.03 -0.08 -0.04 1.68 1.48 3dwyA1 LYS 1141 HE2 -0.47 -0.03 -0.12 -0.04 2.99 2.33 3dwyA1 LYS 1141 HE3 -0.19 0.01 -0.04 -0.04 2.99 2.73 3dwyA1 LEU 1142 H 0.07 0.62 -0.09 -0.55 8.37 8.42 3dwyA1 LEU 1142 HA 0.14 -0.05 0.37 -0.75 4.35 4.05 3dwyA1 LEU 1142 HB2 0.29 0.01 0.10 -0.04 1.64 2.00 3dwyA1 LEU 1142 HB3 0.09 0.11 0.16 -0.04 1.64 1.96 3dwyA1 LEU 1142 HG -0.01 0.00 -0.05 -0.04 1.64 1.54 3dwyA1 LEU 1142 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.80 3dwyA1 LEU 1142 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 3dwyA1 ASP 1143 H -0.01 0.53 -0.32 -0.55 8.40 8.05 3dwyA1 ASP 1143 HA -0.02 0.03 0.45 -0.75 4.63 4.34 3dwyA1 ASP 1143 HB2 -0.02 0.12 0.09 -0.04 2.71 2.86 3dwyA1 ASP 1143 HB3 -0.02 -0.06 0.00 -0.04 2.70 2.58 3dwyA1 THR 1144 H -0.07 0.30 -0.32 -0.55 8.28 7.63 3dwyA1 THR 1144 HA -0.04 0.15 0.76 -0.75 4.39 4.51 3dwyA1 THR 1144 HB -0.05 -0.05 0.17 -0.04 4.32 4.34 3dwyA1 THR 1144 HG23 -0.04 -0.00 -0.07 -0.04 1.22 1.07 3dwyA1 GLY 1145 H -0.05 0.25 -0.28 -0.55 8.43 7.80 3dwyA1 GLY 1145 HA2 -0.04 0.04 0.26 -0.51 4.01 3.77 3dwyA1 GLY 1145 HA3 -0.04 0.02 0.27 -0.51 4.01 3.75 3dwyA1 GLN 1146 H -0.19 0.41 -0.22 -0.55 8.47 7.93 3dwyA1 GLN 1146 HA -0.14 0.14 0.49 -0.75 4.36 4.10 3dwyA1 GLN 1146 HB2 -0.39 -0.01 0.08 -0.04 2.15 1.78 3dwyA1 GLN 1146 HB3 -0.30 -0.06 0.05 -0.04 2.02 1.66 3dwyA1 GLN 1146 HG2 -0.12 -0.01 -0.01 -0.04 2.40 2.23 3dwyA1 GLN 1146 HG3 -0.13 0.17 -0.11 -0.04 2.39 2.28 3dwyA1 GLN 1146 HE21 -0.09 -0.04 -0.10 -0.04 6.97 6.70 3dwyA1 GLN 1146 HE22 -0.11 0.08 -0.08 -0.04 7.69 7.54 3dwyA1 TYR 1147 H -0.16 0.18 -0.26 -0.55 8.29 7.50 3dwyA1 TYR 1147 HA -0.16 0.10 0.86 -0.75 4.56 4.61 3dwyA1 TYR 1147 HB2 -0.11 0.05 0.00 -0.04 3.06 2.96 3dwyA1 TYR 1147 HB3 -0.16 -0.02 -0.09 -0.04 2.98 2.67 3dwyA1 TYR 1147 HD2 -0.08 0.03 -0.17 -0.04 7.15 6.88 3dwyA1 TYR 1147 HE2 0.06 0.10 -0.10 -0.04 6.85 6.87 3dwyA1 GLN 1148 H -0.07 0.18 0.03 -0.55 8.47 8.07 3dwyA1 GLN 1148 HA 0.00 0.17 0.55 -0.75 4.36 4.32 3dwyA1 GLN 1148 HB2 -0.04 -0.07 0.04 -0.04 2.15 2.04 3dwyA1 GLN 1148 HB3 0.04 0.01 0.03 -0.04 2.02 2.06 3dwyA1 GLN 1148 HG2 -0.03 0.00 -0.00 -0.04 2.40 2.32 3dwyA1 GLN 1148 HG3 0.00 0.00 0.03 -0.04 2.39 2.38 3dwyA1 GLN 1148 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 3dwyA1 GLN 1148 HE22 -0.03 0.08 -0.05 -0.04 7.69 7.65 3dwyA1 GLU 1149 H -0.26 0.06 -0.00 -0.55 8.60 7.86 3dwyA1 GLU 1149 HA -0.30 0.31 0.73 -0.75 4.29 4.29 3dwyA1 PRO 1150 HA -0.21 0.07 0.29 -0.51 4.44 4.08 3dwyA1 PRO 1150 HB2 0.02 0.02 -0.01 -0.04 2.28 2.27 3dwyA1 PRO 1150 HB3 -0.10 0.08 0.04 -0.04 2.02 1.99 3dwyA1 PRO 1150 HG2 -0.21 0.14 0.04 -0.04 2.03 1.96 3dwyA1 PRO 1150 HG3 -0.66 0.10 0.05 -0.04 2.03 1.48 3dwyA1 PRO 1150 HD2 -0.22 0.12 0.16 -0.04 3.68 3.71 3dwyA1 PRO 1150 HD3 -1.36 0.23 0.17 -0.04 3.65 2.65 3dwyA1 TRP 1151 H 0.15 0.18 -0.22 -0.55 7.97 7.54 3dwyA1 TRP 1151 HA 0.04 0.07 0.46 -0.75 4.62 4.43 3dwyA1 TRP 1151 HB2 0.02 0.03 0.04 -0.04 3.23 3.28 3dwyA1 TRP 1151 HB3 0.02 0.06 0.05 -0.04 3.23 3.32 3dwyA1 TRP 1151 HD1 0.04 0.03 -0.03 -0.04 7.22 7.22 3dwyA1 TRP 1151 HE1 0.05 0.05 -0.03 -0.04 10.20 10.23 3dwyA1 TRP 1151 HE3 0.02 -0.05 -0.31 -0.04 7.59 7.21 3dwyA1 TRP 1151 HZ2 0.04 0.03 -0.03 -0.04 7.44 7.44 3dwyA1 TRP 1151 HZ3 0.03 0.02 -0.06 -0.04 7.13 7.08 3dwyA1 TRP 1151 HH2 0.03 0.03 -0.03 -0.04 7.19 7.19 3dwyA1 GLN 1152 H -0.82 0.43 -0.23 -0.55 8.47 7.30 3dwyA1 GLN 1152 HA -0.37 0.08 0.49 -0.75 4.36 3.81 3dwyA1 GLN 1152 HB2 -0.39 0.08 0.15 -0.04 2.15 1.95 3dwyA1 GLN 1152 HB3 -0.15 0.06 0.04 -0.04 2.02 1.92 3dwyA1 GLN 1152 HG2 -1.13 0.05 0.04 -0.04 2.40 1.32 3dwyA1 GLN 1152 HG3 -2.46 -0.07 0.02 -0.04 2.39 -0.15 3dwyA1 GLN 1152 HE21 -0.13 0.04 0.05 -0.04 6.97 6.88 3dwyA1 GLN 1152 HE22 -0.30 0.03 0.03 -0.04 7.69 7.40 3dwyA1 TYR 1153 H -0.38 0.25 -0.15 -0.55 8.29 7.46 3dwyA1 TYR 1153 HA -1.34 0.06 0.52 -0.75 4.56 3.05 3dwyA1 TYR 1153 HB2 -1.11 0.00 0.03 -0.04 3.06 1.94 3dwyA1 TYR 1153 HB3 -0.41 0.19 0.14 -0.04 2.98 2.85 3dwyA1 TYR 1153 HD2 -0.17 0.02 -0.06 -0.04 7.15 6.91 3dwyA1 TYR 1153 HE2 0.12 0.00 -0.09 -0.04 6.85 6.85 3dwyA1 VAL 1154 H 0.05 0.41 -0.05 -0.55 8.24 8.10 3dwyA1 VAL 1154 HA 0.04 0.03 0.40 -0.75 4.13 3.85 3dwyA1 VAL 1154 HB 0.25 0.06 0.13 -0.04 2.12 2.52 3dwyA1 VAL 1154 HG13 0.51 -0.00 -0.12 -0.04 0.97 1.32 3dwyA1 VAL 1154 HG23 0.31 0.05 0.00 -0.04 0.95 1.27 3dwyA1 ASP 1155 H 0.10 0.57 -0.23 -0.55 8.40 8.29 3dwyA1 ASP 1155 HA 0.18 0.01 0.44 -0.75 4.63 4.51 3dwyA1 ASP 1155 HB2 0.11 0.11 0.17 -0.04 2.71 3.06 3dwyA1 ASP 1155 HB3 0.13 -0.02 -0.04 -0.04 2.70 2.72 3dwyA1 ASP 1156 H -0.14 0.45 -0.24 -0.55 8.40 7.93 3dwyA1 ASP 1156 HA -0.07 0.04 0.48 -0.75 4.63 4.33 3dwyA1 ASP 1156 HB2 -0.14 0.12 0.20 -0.04 2.71 2.85 3dwyA1 ASP 1156 HB3 -0.08 -0.08 -0.03 -0.04 2.70 2.47 3dwyA1 VAL 1157 H -0.53 0.56 -0.12 -0.55 8.24 7.59 3dwyA1 VAL 1157 HA -0.86 -0.00 0.45 -0.75 4.13 2.96 3dwyA1 VAL 1157 HB -1.17 0.11 0.12 -0.04 2.12 1.14 3dwyA1 VAL 1157 HG13 -2.26 -0.01 -0.09 -0.04 0.97 -1.44 3dwyA1 VAL 1157 HG23 -1.09 0.05 -0.03 -0.04 0.95 -0.16 3dwyA1 TRP 1158 H -0.17 0.58 -0.14 -0.55 7.97 7.69 3dwyA1 TRP 1158 HA -0.28 0.00 0.47 -0.75 4.62 4.06 3dwyA1 TRP 1158 HB2 -0.05 0.10 0.16 -0.04 3.23 3.39 3dwyA1 TRP 1158 HB3 0.04 -0.04 0.02 -0.04 3.23 3.20 3dwyA1 TRP 1158 HD1 0.07 0.22 -0.03 -0.04 7.22 7.43 3dwyA1 TRP 1158 HE1 0.39 -0.02 -0.05 -0.04 10.20 10.48 3dwyA1 TRP 1158 HE3 0.36 -0.04 0.03 -0.04 7.59 7.91 3dwyA1 TRP 1158 HZ2 0.27 0.00 -0.02 -0.04 7.44 7.66 3dwyA1 TRP 1158 HZ3 0.56 0.00 -0.02 -0.04 7.13 7.64 3dwyA1 TRP 1158 HH2 0.24 0.01 -0.02 -0.04 7.19 7.38 3dwyA1 LEU 1159 H -0.07 0.59 -0.18 -0.55 8.37 8.17 3dwyA1 LEU 1159 HA 0.04 -0.01 0.46 -0.75 4.35 4.08 3dwyA1 LEU 1159 HB2 0.01 0.01 0.09 -0.04 1.64 1.72 3dwyA1 LEU 1159 HB3 -0.07 0.10 0.19 -0.04 1.64 1.81 3dwyA1 LEU 1159 HG -0.02 -0.01 -0.25 -0.04 1.64 1.31 3dwyA1 LEU 1159 HD13 0.03 -0.02 0.04 -0.04 0.93 0.93 3dwyA1 LEU 1159 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.77 3dwyA1 MET 1160 H -0.30 0.57 -0.09 -0.55 8.47 8.10 3dwyA1 MET 1160 HA -0.12 0.03 0.51 -0.75 4.52 4.19 3dwyA1 MET 1160 HB2 -0.30 -0.05 -0.04 -0.04 2.15 1.72 3dwyA1 MET 1160 HB3 -0.70 0.17 0.11 -0.04 2.03 1.57 3dwyA1 MET 1160 HG2 -0.26 -0.01 -0.19 -0.04 2.63 2.13 3dwyA1 MET 1160 HG3 -0.04 0.20 -0.01 -0.04 2.56 2.67 3dwyA1 MET 1160 HE3 -0.60 0.01 -0.04 -0.04 2.10 1.43 3dwyA1 PHE 1161 H -0.76 0.47 -0.18 -0.55 8.34 7.32 3dwyA1 PHE 1161 HA -0.87 0.00 0.39 -0.75 4.62 3.39 3dwyA1 PHE 1161 HB2 -0.59 0.11 0.15 -0.04 3.15 2.77 3dwyA1 PHE 1161 HB3 -2.02 -0.05 -0.04 -0.04 3.06 0.91 3dwyA1 PHE 1161 HD2 -1.22 -0.04 -0.03 -0.04 7.28 5.94 3dwyA1 PHE 1161 HE2 -0.96 -0.04 -0.08 -0.04 7.38 6.26 3dwyA1 PHE 1161 HZ -0.62 0.03 -0.23 -0.04 7.32 6.46 3dwyA1 ASN 1162 H 0.02 0.74 0.01 -0.55 8.53 8.76 3dwyA1 ASN 1162 HA 0.41 -0.02 0.46 -0.75 4.76 4.85 3dwyA1 ASN 1162 HB2 0.16 0.12 0.17 -0.04 2.88 3.29 3dwyA1 ASN 1162 HB3 0.20 -0.04 -0.02 -0.04 2.79 2.89 3dwyA1 ASN 1162 HD21 0.52 -0.02 -0.01 -0.04 7.03 7.48 3dwyA1 ASN 1162 HD22 0.57 -0.03 0.04 -0.04 7.74 8.28 3dwyA1 ASN 1163 H 0.01 0.70 -0.14 -0.55 8.53 8.56 3dwyA1 ASN 1163 HA 0.08 0.02 0.53 -0.75 4.76 4.63 3dwyA1 ASN 1163 HB2 0.06 0.18 0.20 -0.04 2.88 3.28 3dwyA1 ASN 1163 HB3 0.09 -0.10 0.04 -0.04 2.79 2.78 3dwyA1 ASN 1163 HD21 0.02 0.43 0.01 -0.04 7.03 7.46 3dwyA1 ASN 1163 HD22 0.05 -0.15 0.08 -0.04 7.74 7.69 3dwyA1 ALA 1164 H -0.02 0.45 -0.15 -0.55 8.40 8.13 3dwyA1 ALA 1164 HA 0.21 -0.02 0.37 -0.75 4.34 4.15 3dwyA1 ALA 1164 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 3dwyA1 TRP 1165 H 0.00 0.52 -0.05 -0.55 7.97 7.90 3dwyA1 TRP 1165 HA -0.27 0.04 0.44 -0.75 4.62 4.08 3dwyA1 TRP 1165 HB2 0.00 0.04 0.11 -0.04 3.23 3.35 3dwyA1 TRP 1165 HB3 -0.02 -0.04 0.03 -0.04 3.23 3.16 3dwyA1 TRP 1165 HD1 -1.85 -0.01 -0.03 -0.04 7.22 5.29 3dwyA1 TRP 1165 HE1 -0.42 0.00 -0.05 -0.04 10.20 9.70 3dwyA1 TRP 1165 HE3 0.12 0.01 -0.12 -0.04 7.59 7.55 3dwyA1 TRP 1165 HZ2 -0.31 -0.02 -0.06 -0.04 7.44 7.00 3dwyA1 TRP 1165 HZ3 0.51 -0.01 -0.06 -0.04 7.13 7.53 3dwyA1 TRP 1165 HH2 -0.10 -0.03 -0.03 -0.04 7.19 7.00 3dwyA1 LEU 1166 H 0.26 0.46 -0.28 -0.55 8.37 8.26 3dwyA1 LEU 1166 HA 0.21 0.05 0.60 -0.75 4.35 4.46 3dwyA1 LEU 1166 HB2 0.17 0.01 0.12 -0.04 1.64 1.90 3dwyA1 LEU 1166 HB3 0.16 0.07 0.17 -0.04 1.64 1.99 3dwyA1 LEU 1166 HG 0.12 -0.03 -0.16 -0.04 1.64 1.53 3dwyA1 LEU 1166 HD13 0.10 -0.02 0.05 -0.04 0.93 1.02 3dwyA1 LEU 1166 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 3dwyA1 TYR 1167 H 0.30 0.41 -0.10 -0.55 8.29 8.35 3dwyA1 TYR 1167 HA 0.09 0.04 0.22 -0.75 4.56 4.16 3dwyA1 TYR 1167 HB2 0.05 0.01 0.07 -0.04 3.06 3.14 3dwyA1 TYR 1167 HB3 0.20 0.03 0.10 -0.04 2.98 3.27 3dwyA1 TYR 1167 HD2 0.09 0.02 -0.08 -0.04 7.15 7.15 3dwyA1 TYR 1167 HE2 0.07 -0.03 -0.11 -0.04 6.85 6.74 3dwyA1 ASN 1168 H 0.28 0.38 -0.25 -0.55 8.53 8.39 3dwyA1 ASN 1168 HA 0.02 0.06 0.59 -0.75 4.76 4.69 3dwyA1 ASN 1168 HB2 0.33 0.29 0.06 -0.04 2.88 3.52 3dwyA1 ASN 1168 HB3 0.20 -0.16 0.04 -0.04 2.79 2.83 3dwyA1 ASN 1168 HD21 0.28 -0.03 -0.02 -0.04 7.03 7.22 3dwyA1 ASN 1168 HD22 0.28 0.30 0.14 -0.04 7.74 8.42 3dwyA1 ARG 1169 H 0.02 0.05 0.17 -0.55 8.46 8.15 3dwyA1 ARG 1169 HA -0.05 0.13 0.56 -0.75 4.34 4.23 3dwyA1 ARG 1169 HB2 -0.02 -0.06 0.18 -0.04 1.90 1.96 3dwyA1 ARG 1169 HB3 -0.06 -0.09 0.07 -0.04 1.80 1.68 3dwyA1 ARG 1169 HG2 -0.05 0.08 0.09 -0.04 1.67 1.75 3dwyA1 ARG 1169 HG3 -0.04 0.05 0.11 -0.04 1.67 1.75 3dwyA1 ARG 1169 HD2 -0.04 0.05 0.04 -0.04 3.22 3.23 3dwyA1 ARG 1169 HD3 -0.03 -0.00 0.05 -0.04 3.22 3.19 3dwyA1 LYS 1170 H -0.24 0.16 0.19 -0.55 8.42 7.98 3dwyA1 LYS 1170 HA -2.02 0.16 0.37 -0.75 4.32 2.07 3dwyA1 LYS 1170 HB2 -0.48 0.09 0.15 -0.04 1.87 1.59 3dwyA1 LYS 1170 HB3 -0.27 -0.07 0.15 -0.04 1.79 1.55 3dwyA1 LYS 1170 HG2 -0.22 -0.02 -0.18 -0.04 1.46 1.00 3dwyA1 LYS 1170 HG3 -0.51 0.03 0.03 -0.04 1.46 0.97 3dwyA1 LYS 1170 HD2 -0.15 -0.01 0.02 -0.04 1.69 1.51 3dwyA1 LYS 1170 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.51 3dwyA1 LYS 1170 HE2 -0.05 0.00 0.01 -0.04 2.99 2.91 3dwyA1 LYS 1170 HE3 -0.19 0.05 0.04 -0.04 2.99 2.84 3dwyA1 THR 1171 H -0.14 0.02 -0.20 -0.55 8.28 7.41 3dwyA1 THR 1171 HA -0.03 0.26 0.74 -0.75 4.39 4.60 3dwyA1 THR 1171 HB -0.02 0.02 0.12 -0.04 4.32 4.40 3dwyA1 THR 1171 HG23 -0.05 0.00 -0.06 -0.04 1.22 1.07 3dwyA1 SER 1172 H -0.02 0.26 -0.44 -0.55 8.46 7.71 3dwyA1 SER 1172 HA -0.02 0.07 0.59 -0.75 4.49 4.38 3dwyA1 SER 1172 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 3dwyA1 SER 1172 HB3 0.01 -0.03 0.15 -0.04 3.93 4.02 3dwyA1 ARG 1173 H -0.09 0.16 0.17 -0.55 8.46 8.14 3dwyA1 ARG 1173 HA -0.27 0.12 0.49 -0.75 4.34 3.93 3dwyA1 ARG 1173 HB2 -0.27 0.06 0.15 -0.04 1.90 1.80 3dwyA1 ARG 1173 HB3 -0.24 -0.04 0.17 -0.04 1.80 1.64 3dwyA1 ARG 1173 HG2 -0.76 0.02 -0.21 -0.04 1.67 0.68 3dwyA1 ARG 1173 HG3 -1.69 0.01 -0.01 -0.04 1.67 -0.07 3dwyA1 ARG 1173 HD2 -0.25 0.01 0.02 -0.04 3.22 2.96 3dwyA1 ARG 1173 HD3 -0.23 -0.00 0.01 -0.04 3.22 2.95 3dwyA1 VAL 1174 H -0.09 0.08 -0.12 -0.55 8.24 7.55 3dwyA1 VAL 1174 HA -0.06 0.09 0.33 -0.75 4.13 3.75 3dwyA1 VAL 1174 HB 0.06 -0.03 0.06 -0.04 2.12 2.16 3dwyA1 VAL 1174 HG13 0.03 0.03 -0.11 -0.04 0.97 0.89 3dwyA1 VAL 1174 HG23 -0.14 0.01 0.04 -0.04 0.95 0.82 3dwyA1 TYR 1175 H 0.24 0.06 -0.33 -0.55 8.29 7.71 3dwyA1 TYR 1175 HA 0.27 0.04 0.30 -0.75 4.56 4.42 3dwyA1 TYR 1175 HB2 0.16 -0.02 -0.08 -0.04 3.06 3.09 3dwyA1 TYR 1175 HB3 0.13 0.14 0.03 -0.04 2.98 3.23 3dwyA1 TYR 1175 HD2 0.22 0.13 -0.25 -0.04 7.15 7.20 3dwyA1 TYR 1175 HE2 0.06 0.11 0.05 -0.04 6.85 7.02 3dwyA1 LYS 1176 H 0.26 0.61 -0.12 -0.55 8.42 8.61 3dwyA1 LYS 1176 HA 0.32 0.02 0.42 -0.75 4.32 4.33 3dwyA1 LYS 1176 HB2 0.20 0.05 0.09 -0.04 1.87 2.17 3dwyA1 LYS 1176 HB3 0.25 -0.07 -0.03 -0.04 1.79 1.89 3dwyA1 LYS 1176 HG2 0.17 -0.02 0.04 -0.04 1.46 1.60 3dwyA1 LYS 1176 HG3 0.13 0.19 -0.09 -0.04 1.46 1.65 3dwyA1 LYS 1176 HD2 0.08 -0.01 -0.09 -0.04 1.69 1.63 3dwyA1 LYS 1176 HD3 0.13 -0.06 -0.02 -0.04 1.68 1.69 3dwyA1 LYS 1176 HE2 0.06 -0.03 0.00 -0.04 2.99 2.99 3dwyA1 LYS 1176 HE3 0.03 0.01 0.06 -0.04 2.99 3.05 3dwyA1 PHE 1177 H 0.36 0.71 -0.12 -0.55 8.34 8.74 3dwyA1 PHE 1177 HA 0.09 -0.06 0.55 -0.75 4.62 4.45 3dwyA1 PHE 1177 HB2 0.21 0.06 0.16 -0.04 3.15 3.53 3dwyA1 PHE 1177 HB3 0.28 0.24 0.11 -0.04 3.06 3.65 3dwyA1 PHE 1177 HD2 0.06 -0.01 -0.09 -0.04 7.28 7.21 3dwyA1 PHE 1177 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 3dwyA1 PHE 1177 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.26 3dwyA1 CYS 1178 H 0.32 0.68 -0.05 -0.55 8.50 8.90 3dwyA1 CYS 1178 HA -0.52 -0.02 0.47 -0.75 4.58 3.76 3dwyA1 CYS 1178 HB2 -0.01 0.06 0.13 -0.04 2.97 3.11 3dwyA1 CYS 1178 HB3 -0.21 0.17 0.15 -0.04 2.97 3.04 3dwyA1 SER 1179 H 0.20 0.57 -0.15 -0.55 8.46 8.53 3dwyA1 SER 1179 HA 0.30 -0.02 0.48 -0.75 4.49 4.50 3dwyA1 SER 1179 HB2 0.21 0.12 0.16 -0.04 3.95 4.40 3dwyA1 SER 1179 HB3 0.15 -0.07 0.06 -0.04 3.93 4.03 3dwyA1 LYS 1180 H 0.05 0.49 -0.15 -0.55 8.42 8.26 3dwyA1 LYS 1180 HA -0.02 -0.00 0.55 -0.75 4.32 4.10 3dwyA1 LYS 1180 HB2 -0.00 0.00 0.13 -0.04 1.87 1.96 3dwyA1 LYS 1180 HB3 -0.04 0.21 0.19 -0.04 1.79 2.11 3dwyA1 LYS 1180 HG2 -0.10 -0.05 -0.02 -0.04 1.46 1.25 3dwyA1 LYS 1180 HG3 -0.07 0.00 -0.29 -0.04 1.46 1.06 3dwyA1 LYS 1180 HD2 -0.03 -0.07 0.09 -0.04 1.69 1.64 3dwyA1 LYS 1180 HD3 -0.02 0.01 0.03 -0.04 1.68 1.67 3dwyA1 LYS 1180 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.89 3dwyA1 LYS 1180 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.88 3dwyA1 LEU 1181 H -0.20 0.54 -0.07 -0.55 8.37 8.10 3dwyA1 LEU 1181 HA -0.12 0.02 0.46 -0.75 4.35 3.96 3dwyA1 LEU 1181 HB2 -0.50 0.14 0.13 -0.04 1.64 1.37 3dwyA1 LEU 1181 HB3 -0.11 -0.08 0.02 -0.04 1.64 1.43 3dwyA1 LEU 1181 HG -0.21 0.22 -0.07 -0.04 1.64 1.54 3dwyA1 LEU 1181 HD13 -0.42 -0.02 -0.02 -0.04 0.93 0.42 3dwyA1 LEU 1181 HD23 -0.08 -0.04 -0.11 -0.04 0.89 0.62 3dwyA1 ALA 1182 H -0.61 0.52 -0.23 -0.55 8.40 7.54 3dwyA1 ALA 1182 HA -0.81 -0.02 0.37 -0.75 4.34 3.13 3dwyA1 ALA 1182 HB3 -0.64 0.03 0.10 -0.04 1.41 0.86 3dwyA1 GLU 1183 H -0.10 0.52 -0.12 -0.55 8.60 8.35 3dwyA1 GLU 1183 HA 0.03 -0.02 0.39 -0.75 4.29 3.94 3dwyA1 GLU 1183 HB2 -0.01 0.13 0.22 -0.04 2.09 2.39 3dwyA1 GLU 1183 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 3dwyA1 GLU 1183 HG2 0.03 -0.07 0.04 -0.04 2.34 2.30 3dwyA1 GLU 1183 HG3 0.02 0.24 0.12 -0.04 2.34 2.67 3dwyA1 VAL 1184 H -0.03 0.62 -0.06 -0.55 8.24 8.23 3dwyA1 VAL 1184 HA 0.01 0.00 0.44 -0.75 4.13 3.84 3dwyA1 VAL 1184 HB 0.01 0.10 0.14 -0.04 2.12 2.33 3dwyA1 VAL 1184 HG13 0.04 0.01 -0.22 -0.04 0.97 0.76 3dwyA1 VAL 1184 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 3dwyA1 PHE 1185 H 0.12 0.72 -0.10 -0.55 8.34 8.54 3dwyA1 PHE 1185 HA 0.01 -0.01 0.43 -0.75 4.62 4.30 3dwyA1 PHE 1185 HB2 0.03 0.09 0.11 -0.04 3.15 3.33 3dwyA1 PHE 1185 HB3 -0.06 0.07 0.15 -0.04 3.06 3.18 3dwyA1 PHE 1185 HD2 -0.07 0.06 -0.07 -0.04 7.28 7.16 3dwyA1 PHE 1185 HE2 0.11 -0.00 -0.06 -0.04 7.38 7.39 3dwyA1 PHE 1185 HZ -0.11 -0.05 -0.04 -0.04 7.32 7.08 3dwyA1 GLU 1186 H 0.14 0.80 0.02 -0.55 8.60 9.01 3dwyA1 GLU 1186 HA 0.05 -0.05 0.51 -0.75 4.29 4.05 3dwyA1 GLU 1186 HB2 0.13 0.14 0.16 -0.04 2.09 2.47 3dwyA1 GLU 1186 HB3 0.14 -0.05 0.04 -0.04 1.99 2.07 3dwyA1 GLU 1186 HG2 0.51 -0.07 0.05 -0.04 2.34 2.79 3dwyA1 GLU 1186 HG3 0.38 0.10 0.07 -0.04 2.34 2.86 3dwyA1 GLN 1187 H 0.02 0.47 -0.27 -0.55 8.47 8.13 3dwyA1 GLN 1187 HA 0.00 0.01 0.46 -0.75 4.36 4.07 3dwyA1 GLU 1188 H -0.07 0.37 -0.13 -0.55 8.60 8.22 3dwyA1 GLU 1188 HA -0.03 0.10 0.65 -0.75 4.29 4.25 3dwyA1 GLU 1188 HB2 -0.06 0.03 0.19 -0.04 2.09 2.20 3dwyA1 GLU 1188 HB3 -0.02 -0.09 0.03 -0.04 1.99 1.87 3dwyA1 GLU 1188 HG2 0.00 0.13 0.02 -0.04 2.34 2.45 3dwyA1 GLU 1188 HG3 0.04 -0.05 -0.01 -0.04 2.34 2.28 3dwyA1 ILE 1189 H -0.35 0.77 0.14 -0.55 8.25 8.25 3dwyA1 ILE 1189 HA -0.17 0.00 0.29 -0.75 4.18 3.55 3dwyA1 ILE 1189 HB -1.38 0.05 0.12 -0.04 1.89 0.63 3dwyA1 ILE 1189 HG12 -0.10 -0.03 -0.02 -0.04 1.49 1.30 3dwyA1 ILE 1189 HG13 -0.04 -0.05 -0.06 -0.04 1.21 1.02 3dwyA1 ILE 1189 HG23 -0.21 0.03 -0.02 -0.04 0.93 0.69 3dwyA1 ILE 1189 HD13 0.11 -0.01 0.02 -0.04 0.88 0.95 3dwyA1 ASP 1190 H -0.08 0.36 -0.22 -0.55 8.40 7.91 3dwyA1 ASP 1190 HA -0.00 -0.05 0.20 -0.75 4.63 4.03 3dwyA1 ASP 1190 HB2 -0.01 0.16 0.11 -0.04 2.71 2.92 3dwyA1 ASP 1190 HB3 0.01 -0.06 -0.00 -0.04 2.70 2.60 3dwyA1 PRO 1191 HA 0.01 0.04 0.61 -0.51 4.44 4.58 3dwyA1 PRO 1191 HB2 -0.00 0.04 -0.01 -0.04 2.28 2.27 3dwyA1 PRO 1191 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 3dwyA1 PRO 1191 HG2 -0.01 0.11 0.09 -0.04 2.03 2.18 3dwyA1 PRO 1191 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 3dwyA1 PRO 1191 HD2 -0.03 0.23 -0.34 -0.04 3.68 3.50 3dwyA1 PRO 1191 HD3 -0.01 0.10 0.06 -0.04 3.65 3.75 3dwyA1 VAL 1192 H -0.02 0.36 -0.28 -0.55 8.24 7.75 3dwyA1 VAL 1192 HA 0.01 0.04 0.47 -0.75 4.13 3.89 3dwyA1 VAL 1192 HB -0.02 0.08 0.18 -0.04 2.12 2.32 3dwyA1 VAL 1192 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 3dwyA1 VAL 1192 HG23 -0.01 0.03 0.07 -0.04 0.95 0.99 3dwyA1 MET 1193 H 0.01 0.64 0.01 -0.55 8.47 8.59 3dwyA1 MET 1193 HA 0.05 0.00 0.36 -0.75 4.52 4.18 3dwyA1 MET 1193 HB2 0.04 0.11 0.06 -0.04 2.15 2.32 3dwyA1 MET 1193 HB3 0.07 -0.06 -0.01 -0.04 2.03 1.99 3dwyA1 MET 1193 HG2 0.04 0.16 0.02 -0.04 2.63 2.81 3dwyA1 MET 1193 HG3 0.08 -0.04 -0.06 -0.04 2.56 2.50 3dwyA1 MET 1193 HE3 0.16 -0.01 -0.19 -0.04 2.10 2.01 3dwyA1 GLN 1194 H 0.03 0.44 -0.23 -0.55 8.47 8.16 3dwyA1 GLN 1194 HA 0.04 -0.02 0.44 -0.75 4.36 4.07 3dwyA1 SER 1195 H 0.03 0.45 -0.16 -0.55 8.46 8.24 3dwyA1 SER 1195 HA 0.03 0.05 0.59 -0.75 4.49 4.41 3dwyA1 SER 1195 HB2 0.03 -0.07 0.09 -0.04 3.95 3.96 3dwyA1 SER 1195 HB3 0.02 0.05 0.14 -0.04 3.93 4.10 3dwyA1 LEU 1196 H 0.06 0.50 -0.08 -0.55 8.37 8.31 3dwyA1 LEU 1196 HA 0.16 0.03 0.55 -0.75 4.35 4.34 3dwyA1 LEU 1196 HB2 0.09 0.02 0.13 -0.04 1.64 1.84 3dwyA1 LEU 1196 HB3 0.23 -0.10 0.05 -0.04 1.64 1.79 3dwyA1 LEU 1196 HG 0.05 0.16 0.02 -0.04 1.64 1.82 3dwyA1 LEU 1196 HD13 -0.08 -0.05 -0.08 -0.04 0.93 0.69 3dwyA1 LEU 1196 HD23 0.16 -0.01 0.00 -0.04 0.89 1.00 3dwyA1 GLY 1197 H 0.08 0.21 -0.55 -0.55 8.43 7.63 3dwyA1 GLY 1197 HA2 0.10 0.14 0.64 -0.51 4.01 4.39 3dwyA1 GLY 1197 HA3 0.09 -0.02 0.12 -0.51 4.01 3.69