============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 8 0.840 6.918 -10.978 -1.454 -99.200 -91.000 HIS 20 0.900 -7.438 16.047 -4.844 -99.200 -91.000 PHE 21 1.000 -9.121 8.342 -4.538 -99.200 -91.000 TYR 25 0.840 -19.977 12.989 -2.238 -99.200 -91.000 TYR 29 0.840 -17.412 6.231 -1.200 -99.200 -91.000 TYR 30 0.840 -8.727 6.733 0.732 -99.200 -91.000 TYR 35 0.840 -14.011 2.899 9.326 -99.200 -91.000 TYR 37 0.840 -9.577 0.699 1.213 -99.200 -91.000 TYR 42 0.840 2.476 -8.742 4.103 -99.200 -91.000 TYR 43 0.840 8.903 -2.860 1.723 -99.200 -91.000 TYR 49 0.840 11.674 -4.671 -5.054 -99.200 -91.000 PHE 55 1.000 8.664 -0.514 -3.408 -99.200 -91.000 HIS 57 0.900 3.567 0.175 -11.860 -99.200 -91.000 HIS 67 0.900 -5.795 -5.200 4.467 -99.200 -91.000 PHE 78 1.000 -10.840 -5.066 0.414 -99.200 -91.000 TYR 98 0.840 12.534 1.173 -3.096 -99.200 -91.000 TYR 105 0.840 22.117 1.419 -0.585 -99.200 -91.000 TYR 106 0.840 24.378 7.697 0.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xywA13 VAL 121 HA 0.01 -0.01 0.20 -0.75 4.13 3.57 1xywA13 VAL 121 HB 0.01 -0.02 -0.00 -0.04 2.12 2.07 1xywA13 VAL 121 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 1xywA13 VAL 121 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 1xywA13 VAL 122 H 0.01 0.27 -0.06 -0.55 8.24 7.91 1xywA13 VAL 122 HA 0.00 0.01 0.75 -0.75 4.13 4.14 1xywA13 VAL 122 HB 0.01 0.00 0.12 -0.04 2.12 2.21 1xywA13 VAL 122 HG13 0.02 0.03 -0.22 -0.04 0.97 0.75 1xywA13 VAL 122 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.78 1xywA13 GLY 123 H -0.02 0.15 -0.26 -0.55 8.43 7.75 1xywA13 GLY 123 HA2 -0.02 0.16 0.66 -0.51 4.01 4.31 1xywA13 GLY 123 HA3 -0.03 -0.04 0.33 -0.51 4.01 3.76 1xywA13 GLY 124 H -0.08 0.02 0.05 -0.55 8.43 7.87 1xywA13 GLY 124 HA2 -0.06 0.25 0.75 -0.51 4.01 4.43 1xywA13 GLY 124 HA3 -0.13 -0.00 0.29 -0.51 4.01 3.66 1xywA13 LEU 125 H -0.24 0.05 0.10 -0.55 8.37 7.73 1xywA13 LEU 125 HA -0.54 0.11 0.24 -0.75 4.35 3.40 1xywA13 LEU 125 HB2 -0.37 -0.02 0.01 -0.04 1.64 1.22 1xywA13 LEU 125 HB3 -0.64 0.02 0.06 -0.04 1.64 1.04 1xywA13 LEU 125 HG -0.05 0.06 -0.24 -0.04 1.64 1.38 1xywA13 LEU 125 HD13 -0.39 0.03 -0.05 -0.04 0.93 0.48 1xywA13 LEU 125 HD23 -0.20 -0.02 0.07 -0.04 0.89 0.70 1xywA13 GLY 126 H -0.04 0.01 -0.08 -0.55 8.43 7.78 1xywA13 GLY 126 HA2 0.03 0.30 0.50 -0.51 4.01 4.33 1xywA13 GLY 126 HA3 0.06 0.12 0.64 -0.51 4.01 4.33 1xywA13 GLY 127 H 0.20 0.45 -0.20 -0.55 8.43 8.32 1xywA13 GLY 127 HA2 0.11 0.16 0.66 -0.51 4.01 4.43 1xywA13 GLY 127 HA3 0.08 0.00 0.28 -0.51 4.01 3.85 1xywA13 TYR 128 H 0.29 0.09 -0.08 -0.55 8.29 8.04 1xywA13 TYR 128 HA 0.05 0.11 0.86 -0.75 4.56 4.82 1xywA13 TYR 128 HB2 0.07 -0.11 0.05 -0.04 3.06 3.02 1xywA13 TYR 128 HB3 0.20 0.22 0.12 -0.04 2.98 3.48 1xywA13 TYR 128 HD2 0.10 -0.07 -0.17 -0.04 7.15 6.98 1xywA13 TYR 128 HE2 0.08 0.05 -0.03 -0.04 6.85 6.91 1xywA13 MET 129 H 0.09 0.55 0.42 -0.55 8.47 8.98 1xywA13 MET 129 HA 0.06 0.12 0.62 -0.75 4.52 4.57 1xywA13 MET 129 HB2 -0.32 -0.05 -0.13 -0.04 2.15 1.61 1xywA13 MET 129 HB3 -0.18 0.03 -0.02 -0.04 2.03 1.82 1xywA13 MET 129 HG2 -0.07 0.03 0.03 -0.04 2.63 2.59 1xywA13 MET 129 HG3 -0.15 -0.07 0.02 -0.04 2.56 2.32 1xywA13 MET 129 HE3 -0.05 -0.00 -0.00 -0.04 2.10 2.01 1xywA13 LEU 130 H 0.03 0.25 0.19 -0.55 8.37 8.29 1xywA13 LEU 130 HA 0.09 0.18 0.99 -0.75 4.35 4.85 1xywA13 LEU 130 HB2 -0.14 0.01 -0.22 -0.04 1.64 1.25 1xywA13 LEU 130 HB3 -0.07 0.03 0.04 -0.04 1.64 1.59 1xywA13 LEU 130 HG -0.86 -0.03 -0.08 -0.04 1.64 0.63 1xywA13 LEU 130 HD13 -0.51 -0.00 -0.08 -0.04 0.93 0.29 1xywA13 LEU 130 HD23 -0.14 -0.05 -0.04 -0.04 0.89 0.62 1xywA13 GLY 131 H 0.10 0.55 0.30 -0.55 8.43 8.84 1xywA13 GLY 131 HA2 0.19 0.10 0.60 -0.51 4.01 4.38 1xywA13 GLY 131 HA3 0.13 -0.02 0.36 -0.51 4.01 3.97 1xywA13 SER 132 H 0.05 0.08 0.14 -0.55 8.46 8.19 1xywA13 SER 132 HA 0.02 0.16 0.75 -0.75 4.49 4.67 1xywA13 SER 132 HB2 0.02 0.01 0.00 -0.04 3.95 3.95 1xywA13 SER 132 HB3 0.02 0.05 0.09 -0.04 3.93 4.05 1xywA13 ALA 133 H 0.01 0.10 0.12 -0.55 8.40 8.09 1xywA13 ALA 133 HA 0.01 0.22 0.47 -0.75 4.34 4.29 1xywA13 ALA 133 HB3 0.02 0.01 0.05 -0.04 1.41 1.44 1xywA13 MET 134 H 0.01 0.72 0.38 -0.55 8.47 9.04 1xywA13 MET 134 HA 0.02 0.11 0.75 -0.75 4.52 4.65 1xywA13 MET 134 HB2 0.01 -0.15 0.10 -0.04 2.15 2.07 1xywA13 MET 134 HB3 0.01 0.07 -0.03 -0.04 2.03 2.04 1xywA13 MET 134 HG2 0.01 0.25 0.15 -0.04 2.63 3.00 1xywA13 MET 134 HG3 0.01 -0.17 -0.03 -0.04 2.56 2.33 1xywA13 MET 134 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.04 1xywA13 SER 135 H 0.02 0.11 0.13 -0.55 8.46 8.17 1xywA13 SER 135 HA 0.02 0.12 0.43 -0.75 4.49 4.31 1xywA13 SER 135 HB2 0.02 -0.07 0.12 -0.04 3.95 3.98 1xywA13 SER 135 HB3 0.02 0.08 0.04 -0.04 3.93 4.03 1xywA13 ARG 136 H 0.02 -0.14 -0.40 -0.55 8.46 7.40 1xywA13 ARG 136 HA 0.03 -0.01 0.26 -0.75 4.34 3.87 1xywA13 ARG 136 HB2 0.05 0.09 -0.22 -0.04 1.90 1.79 1xywA13 ARG 136 HB3 0.09 0.10 -0.05 -0.04 1.80 1.89 1xywA13 ARG 136 HG2 0.06 -0.03 0.01 -0.04 1.67 1.67 1xywA13 ARG 136 HG3 0.03 -0.04 -0.04 -0.04 1.67 1.58 1xywA13 ARG 136 HD2 0.04 0.01 -0.05 -0.04 3.22 3.18 1xywA13 ARG 136 HD3 0.05 -0.03 -0.09 -0.04 3.22 3.12 1xywA13 PRO 137 HA 0.03 0.12 0.73 -0.51 4.44 4.80 1xywA13 PRO 137 HB2 -0.03 -0.01 -0.12 -0.04 2.28 2.07 1xywA13 PRO 137 HB3 -0.01 0.02 0.05 -0.04 2.02 2.05 1xywA13 PRO 137 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 1xywA13 PRO 137 HG3 -0.02 0.00 0.00 -0.04 2.03 1.98 1xywA13 PRO 137 HD2 0.05 0.14 0.19 -0.04 3.68 4.02 1xywA13 PRO 137 HD3 0.01 0.06 0.11 -0.04 3.65 3.79 1xywA13 LEU 138 H 0.05 0.21 0.09 -0.55 8.37 8.18 1xywA13 LEU 138 HA 0.32 0.17 0.80 -0.75 4.35 4.89 1xywA13 LEU 138 HB2 0.10 -0.03 0.11 -0.04 1.64 1.77 1xywA13 LEU 138 HB3 0.18 -0.03 0.01 -0.04 1.64 1.76 1xywA13 LEU 138 HG 0.09 0.11 -0.17 -0.04 1.64 1.63 1xywA13 LEU 138 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.94 1xywA13 LEU 138 HD23 0.14 0.05 -0.05 -0.04 0.89 0.99 1xywA13 ILE 139 H 0.00 0.32 0.11 -0.55 8.25 8.13 1xywA13 ILE 139 HA -0.12 0.14 0.76 -0.75 4.18 4.20 1xywA13 ILE 139 HB -0.73 0.05 -0.03 -0.04 1.89 1.14 1xywA13 ILE 139 HG12 -0.18 0.05 -0.27 -0.04 1.49 1.05 1xywA13 ILE 139 HG13 -0.15 -0.01 -0.54 -0.04 1.21 0.46 1xywA13 ILE 139 HG23 -0.55 -0.04 -0.07 -0.04 0.93 0.23 1xywA13 ILE 139 HD13 -0.28 0.01 -0.14 -0.04 0.88 0.43 1xywA13 HIS 140 H -0.17 0.22 0.07 -0.55 8.41 7.99 1xywA13 HIS 140 HA 0.13 0.13 0.11 -0.75 4.63 4.24 1xywA13 HIS 140 HB2 0.07 -0.17 -0.22 -0.04 3.26 2.90 1xywA13 HIS 140 HB3 0.03 0.08 -0.10 -0.04 3.20 3.16 1xywA13 HIS 140 HD2 0.04 -0.22 -1.05 -0.04 6.97 5.70 1xywA13 HIS 140 HE1 -0.03 0.04 -0.07 -0.04 7.75 7.65 1xywA13 PHE 141 H -0.61 0.12 -0.23 -0.55 8.34 7.07 1xywA13 PHE 141 HA -0.18 0.07 0.30 -0.75 4.62 4.06 1xywA13 PHE 141 HB2 -0.00 0.02 0.23 -0.04 3.15 3.36 1xywA13 PHE 141 HB3 -0.05 0.04 0.05 -0.04 3.06 3.06 1xywA13 PHE 141 HD2 -0.08 0.01 -0.28 -0.04 7.28 6.89 1xywA13 PHE 141 HE2 -0.40 0.05 -0.03 -0.04 7.38 6.97 1xywA13 PHE 141 HZ -0.54 0.16 0.13 -0.04 7.32 7.03 1xywA13 GLY 142 H 0.32 0.59 0.32 -0.55 8.43 9.11 1xywA13 GLY 142 HA2 0.18 0.17 0.73 -0.51 4.01 4.59 1xywA13 GLY 142 HA3 0.15 0.00 0.30 -0.51 4.01 3.95 1xywA13 ASN 143 H 0.28 0.57 0.30 -0.55 8.53 9.13 1xywA13 ASN 143 HA 0.02 0.16 0.65 -0.75 4.76 4.83 1xywA13 ASN 143 HB2 0.07 -0.02 0.11 -0.04 2.88 3.00 1xywA13 ASN 143 HB3 0.06 0.26 -0.25 -0.04 2.79 2.82 1xywA13 ASN 143 HD21 0.09 0.05 -0.01 -0.04 7.03 7.13 1xywA13 ASN 143 HD22 0.07 0.12 -0.02 -0.04 7.74 7.87 1xywA13 ASP 144 H 0.06 0.26 0.16 -0.55 8.40 8.33 1xywA13 ASP 144 HA 0.11 0.08 0.37 -0.75 4.63 4.43 1xywA13 ASP 144 HB2 0.05 0.07 0.14 -0.04 2.71 2.93 1xywA13 ASP 144 HB3 0.09 0.00 0.12 -0.04 2.70 2.87 1xywA13 TYR 145 H 0.22 0.07 -0.43 -0.55 8.29 7.60 1xywA13 TYR 145 HA 0.08 0.12 0.36 -0.75 4.56 4.36 1xywA13 TYR 145 HB2 0.03 0.01 0.09 -0.04 3.06 3.15 1xywA13 TYR 145 HB3 0.02 -0.01 0.09 -0.04 2.98 3.04 1xywA13 TYR 145 HD2 -0.01 -0.01 -0.07 -0.04 7.15 7.02 1xywA13 TYR 145 HE2 0.00 0.03 -0.02 -0.04 6.85 6.82 1xywA13 GLU 146 H 0.23 0.14 0.03 -0.55 8.60 8.46 1xywA13 GLU 146 HA 0.12 0.05 0.44 -0.75 4.29 4.14 1xywA13 GLU 146 HB2 0.22 0.17 0.29 -0.04 2.09 2.73 1xywA13 GLU 146 HB3 0.01 0.02 0.09 -0.04 1.99 2.06 1xywA13 GLU 146 HG2 -0.08 0.03 0.06 -0.04 2.34 2.32 1xywA13 GLU 146 HG3 0.10 -0.06 0.09 -0.04 2.34 2.43 1xywA13 ASP 147 H 0.20 0.17 -0.55 -0.55 8.40 7.68 1xywA13 ASP 147 HA 0.37 0.21 0.39 -0.75 4.63 4.84 1xywA13 ASP 147 HB2 0.21 -0.07 -0.10 -0.04 2.71 2.72 1xywA13 ASP 147 HB3 0.15 0.07 0.07 -0.04 2.70 2.94 1xywA13 ARG 148 H 0.09 0.65 0.09 -0.55 8.46 8.74 1xywA13 ARG 148 HA 0.04 0.04 0.39 -0.75 4.34 4.06 1xywA13 ARG 148 HB2 0.00 -0.04 0.10 -0.04 1.90 1.92 1xywA13 ARG 148 HB3 -0.03 0.19 0.24 -0.04 1.80 2.15 1xywA13 ARG 148 HG2 -0.06 0.00 -0.17 -0.04 1.67 1.39 1xywA13 ARG 148 HG3 -0.06 -0.03 -0.02 -0.04 1.67 1.52 1xywA13 ARG 148 HD2 -0.21 0.07 -0.12 -0.04 3.22 2.92 1xywA13 ARG 148 HD3 -0.20 -0.02 -0.07 -0.04 3.22 2.88 1xywA13 TYR 149 H 0.09 0.55 -0.13 -0.55 8.29 8.25 1xywA13 TYR 149 HA -0.10 0.04 0.39 -0.75 4.56 4.13 1xywA13 TYR 149 HB2 -0.16 0.05 0.08 -0.04 3.06 3.00 1xywA13 TYR 149 HB3 -0.00 0.00 0.16 -0.04 2.98 3.10 1xywA13 TYR 149 HD2 -0.03 0.03 -0.08 -0.04 7.15 7.03 1xywA13 TYR 149 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.75 1xywA13 TYR 150 H 0.34 0.46 -0.27 -0.55 8.29 8.27 1xywA13 TYR 150 HA 0.06 -0.04 0.37 -0.75 4.56 4.20 1xywA13 TYR 150 HB2 0.19 -0.02 0.20 -0.04 3.06 3.39 1xywA13 TYR 150 HB3 0.23 0.15 0.34 -0.04 2.98 3.66 1xywA13 TYR 150 HD2 0.23 -0.04 0.07 -0.04 7.15 7.38 1xywA13 TYR 150 HE2 0.11 0.04 0.02 -0.04 6.85 6.97 1xywA13 ARG 151 H 0.09 0.71 0.00 -0.55 8.46 8.71 1xywA13 ARG 151 HA -0.35 0.01 0.32 -0.75 4.34 3.57 1xywA13 ARG 151 HB2 -0.03 -0.01 0.11 -0.04 1.90 1.94 1xywA13 ARG 151 HB3 0.07 -0.01 0.12 -0.04 1.80 1.94 1xywA13 ARG 151 HG2 0.01 0.15 0.11 -0.04 1.67 1.90 1xywA13 ARG 151 HG3 -0.01 -0.01 -0.15 -0.04 1.67 1.46 1xywA13 ARG 151 HD2 0.10 -0.04 -0.19 -0.04 3.22 3.05 1xywA13 ARG 151 HD3 0.04 -0.08 -0.09 -0.04 3.22 3.05 1xywA13 GLU 152 H -0.22 0.34 -0.70 -0.55 8.60 7.47 1xywA13 GLU 152 HA -0.20 0.08 0.79 -0.75 4.29 4.21 1xywA13 GLU 152 HB2 -0.28 0.18 0.20 -0.04 2.09 2.15 1xywA13 GLU 152 HB3 -0.23 -0.09 0.05 -0.04 1.99 1.68 1xywA13 GLU 152 HG2 -0.06 -0.04 0.06 -0.04 2.34 2.26 1xywA13 GLU 152 HG3 -0.09 0.09 -0.02 -0.04 2.34 2.28 1xywA13 ASN 153 H -0.46 0.49 0.07 -0.55 8.53 8.09 1xywA13 ASN 153 HA -0.69 0.16 0.81 -0.75 4.76 4.28 1xywA13 ASN 153 HB2 -0.38 -0.06 0.17 -0.04 2.88 2.57 1xywA13 ASN 153 HB3 -0.42 -0.01 0.06 -0.04 2.79 2.38 1xywA13 ASN 153 HD21 -0.82 0.01 0.03 -0.04 7.03 6.20 1xywA13 ASN 153 HD22 -0.43 -0.12 -0.18 -0.04 7.74 6.97 1xywA13 MET 154 H -0.56 0.24 -0.21 -0.55 8.47 7.39 1xywA13 MET 154 HA -0.46 -0.01 0.13 -0.75 4.52 3.44 1xywA13 MET 154 HB2 -0.14 0.00 0.04 -0.04 2.15 2.02 1xywA13 MET 154 HB3 -0.42 0.02 0.04 -0.04 2.03 1.63 1xywA13 MET 154 HG2 -0.20 0.08 -0.10 -0.04 2.63 2.38 1xywA13 MET 154 HG3 0.02 0.00 -0.25 -0.04 2.56 2.30 1xywA13 MET 154 HE3 -0.03 0.00 -0.06 -0.04 2.10 1.97 1xywA13 TYR 155 H -0.69 0.14 -0.69 -0.55 8.29 6.50 1xywA13 TYR 155 HA -0.04 0.05 0.27 -0.75 4.56 4.09 1xywA13 TYR 155 HB2 -0.08 0.02 0.03 -0.04 3.06 2.98 1xywA13 TYR 155 HB3 -0.04 -0.01 0.05 -0.04 2.98 2.93 1xywA13 TYR 155 HD2 -0.07 -0.03 -0.03 -0.04 7.15 6.97 1xywA13 TYR 155 HE2 -0.07 -0.03 0.04 -0.04 6.85 6.74 1xywA13 ARG 156 H -0.16 0.31 -0.14 -0.55 8.46 7.92 1xywA13 ARG 156 HA 0.15 0.07 0.46 -0.75 4.34 4.27 1xywA13 ARG 156 HB2 0.21 -0.03 0.09 -0.04 1.90 2.14 1xywA13 ARG 156 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.80 1xywA13 ARG 156 HG2 -0.52 0.13 -0.00 -0.04 1.67 1.24 1xywA13 ARG 156 HG3 0.14 -0.10 -0.08 -0.04 1.67 1.58 1xywA13 ARG 156 HD2 -0.20 -0.11 0.06 -0.04 3.22 2.93 1xywA13 ARG 156 HD3 -0.10 0.02 0.05 -0.04 3.22 3.15 1xywA13 TYR 157 H 0.07 0.45 -0.37 -0.55 8.29 7.89 1xywA13 TYR 157 HA 0.05 0.06 0.67 -0.75 4.56 4.59 1xywA13 TYR 157 HB2 -0.02 0.16 0.04 -0.04 3.06 3.19 1xywA13 TYR 157 HB3 -0.05 -0.00 0.06 -0.04 2.98 2.95 1xywA13 TYR 157 HD2 -0.09 0.07 -0.13 -0.04 7.15 6.96 1xywA13 TYR 157 HE2 0.01 -0.06 -0.13 -0.04 6.85 6.63 1xywA13 PRO 158 HA -0.32 0.09 0.40 -0.51 4.44 4.10 1xywA13 PRO 158 HB2 -0.17 0.06 -0.05 -0.04 2.28 2.08 1xywA13 PRO 158 HB3 -0.68 0.04 0.04 -0.04 2.02 1.38 1xywA13 PRO 158 HG2 -0.16 0.04 0.07 -0.04 2.03 1.94 1xywA13 PRO 158 HG3 -0.24 0.01 -0.02 -0.04 2.03 1.73 1xywA13 PRO 158 HD2 -0.17 0.03 0.18 -0.04 3.68 3.69 1xywA13 PRO 158 HD3 -0.46 0.15 0.17 -0.04 3.65 3.47 1xywA13 ASN 159 H 0.01 0.10 0.16 -0.55 8.53 8.25 1xywA13 ASN 159 HA 0.02 0.19 0.68 -0.75 4.76 4.89 1xywA13 ASN 159 HB2 0.04 0.00 0.12 -0.04 2.88 3.00 1xywA13 ASN 159 HB3 0.02 -0.13 0.04 -0.04 2.79 2.68 1xywA13 ASN 159 HD21 0.03 0.09 0.21 -0.04 7.03 7.32 1xywA13 ASN 159 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 1xywA13 GLN 160 H -0.03 0.04 -0.21 -0.55 8.47 7.72 1xywA13 GLN 160 HA -0.00 0.32 0.59 -0.75 4.36 4.51 1xywA13 GLN 160 HB2 -0.06 -0.01 -0.13 -0.04 2.15 1.92 1xywA13 GLN 160 HB3 -0.01 0.09 -0.48 -0.04 2.02 1.58 1xywA13 GLN 160 HG2 -0.00 0.02 -0.34 -0.04 2.40 2.03 1xywA13 GLN 160 HG3 0.00 -0.14 -0.38 -0.04 2.39 1.83 1xywA13 GLN 160 HE21 -0.02 -0.10 -0.11 -0.04 6.97 6.70 1xywA13 GLN 160 HE22 -0.02 0.05 -0.10 -0.04 7.69 7.58 1xywA13 VAL 161 H 0.00 0.20 0.10 -0.55 8.24 7.99 1xywA13 VAL 161 HA 0.04 0.16 0.70 -0.75 4.13 4.27 1xywA13 VAL 161 HB -0.02 -0.04 -0.27 -0.04 2.12 1.75 1xywA13 VAL 161 HG13 -0.05 0.01 -0.25 -0.04 0.97 0.63 1xywA13 VAL 161 HG23 -0.03 0.05 -0.12 -0.04 0.95 0.81 1xywA13 TYR 162 H 0.26 0.20 0.18 -0.55 8.29 8.38 1xywA13 TYR 162 HA 0.27 0.25 0.92 -0.75 4.56 5.25 1xywA13 TYR 162 HB2 0.09 -0.05 -0.01 -0.04 3.06 3.05 1xywA13 TYR 162 HB3 0.13 0.01 -0.13 -0.04 2.98 2.95 1xywA13 TYR 162 HD2 0.13 0.12 -0.07 -0.04 7.15 7.29 1xywA13 TYR 162 HE2 0.09 0.07 -0.11 -0.04 6.85 6.86 1xywA13 TYR 163 H 0.56 0.80 0.21 -0.55 8.29 9.32 1xywA13 TYR 163 HA 0.51 0.06 0.45 -0.75 4.56 4.82 1xywA13 TYR 163 HB2 0.55 -0.05 0.16 -0.04 3.06 3.68 1xywA13 TYR 163 HB3 0.40 0.10 -0.19 -0.04 2.98 3.24 1xywA13 TYR 163 HD2 0.24 0.01 -0.27 -0.04 7.15 7.09 1xywA13 TYR 163 HE2 0.01 -0.03 -0.29 -0.04 6.85 6.50 1xywA13 ARG 164 H 0.50 0.24 0.17 -0.55 8.46 8.82 1xywA13 ARG 164 HA -0.19 0.09 0.66 -0.75 4.34 4.14 1xywA13 ARG 164 HB2 -0.10 0.01 0.02 -0.04 1.90 1.79 1xywA13 ARG 164 HB3 -0.18 0.07 0.16 -0.04 1.80 1.81 1xywA13 ARG 164 HG2 -0.43 0.07 0.04 -0.04 1.67 1.31 1xywA13 ARG 164 HG3 -0.57 0.03 0.02 -0.04 1.67 1.11 1xywA13 ARG 164 HD2 -1.20 0.06 -0.07 -0.04 3.22 1.98 1xywA13 ARG 164 HD3 -0.26 -0.16 -0.20 -0.04 3.22 2.56 1xywA13 PRO 165 HA -0.11 0.09 0.28 -0.51 4.44 4.19 1xywA13 PRO 165 HB2 -0.05 -0.11 -0.04 -0.04 2.28 2.04 1xywA13 PRO 165 HB3 -0.06 0.08 0.11 -0.04 2.02 2.10 1xywA13 PRO 165 HG2 -0.07 0.10 0.05 -0.04 2.03 2.07 1xywA13 PRO 165 HG3 -0.10 0.08 0.06 -0.04 2.03 2.02 1xywA13 PRO 165 HD2 -0.11 0.14 0.13 -0.04 3.68 3.80 1xywA13 PRO 165 HD3 -0.15 0.15 0.22 -0.04 3.65 3.83 1xywA13 VAL 166 H -0.09 0.18 0.14 -0.55 8.24 7.91 1xywA13 VAL 166 HA 0.04 0.05 0.34 -0.75 4.13 3.81 1xywA13 VAL 166 HB -0.41 0.06 0.05 -0.04 2.12 1.78 1xywA13 VAL 166 HG13 -0.77 -0.01 0.01 -0.04 0.97 0.16 1xywA13 VAL 166 HG23 -0.17 0.04 -0.09 -0.04 0.95 0.69 1xywA13 ASP 167 H -0.04 0.01 -0.37 -0.55 8.40 7.46 1xywA13 ASP 167 HA -0.01 0.10 0.33 -0.75 4.63 4.30 1xywA13 ASP 167 HB2 -0.04 -0.03 -0.06 -0.04 2.71 2.54 1xywA13 ASP 167 HB3 -0.02 0.05 0.04 -0.04 2.70 2.73 1xywA13 GLN 168 H -0.06 0.39 -0.58 -0.55 8.47 7.67 1xywA13 GLN 168 HA -0.18 0.17 0.78 -0.75 4.36 4.37 1xywA13 GLN 168 HB2 -0.73 0.01 -0.06 -0.04 2.15 1.33 1xywA13 GLN 168 HB3 -0.40 -0.02 0.11 -0.04 2.02 1.66 1xywA13 GLN 168 HG2 -0.15 0.04 -0.11 -0.04 2.40 2.14 1xywA13 GLN 168 HG3 -0.23 -0.03 -0.02 -0.04 2.39 2.07 1xywA13 GLN 168 HE21 -0.08 -0.09 -0.16 -0.04 6.97 6.60 1xywA13 GLN 168 HE22 -0.07 0.05 -0.15 -0.04 7.69 7.48 1xywA13 TYR 169 H 0.07 0.61 -0.03 -0.55 8.29 8.39 1xywA13 TYR 169 HA 0.08 0.11 0.88 -0.75 4.56 4.88 1xywA13 TYR 169 HB2 0.26 0.04 -0.00 -0.04 3.06 3.32 1xywA13 TYR 169 HB3 0.19 -0.14 0.04 -0.04 2.98 3.03 1xywA13 TYR 169 HD2 0.18 -0.00 -0.13 -0.04 7.15 7.15 1xywA13 TYR 169 HE2 0.23 0.05 -0.04 -0.04 6.85 7.05 1xywA13 ASN 170 H 0.24 0.04 0.21 -0.55 8.53 8.48 1xywA13 ASN 170 HA 0.07 0.22 0.68 -0.75 4.76 4.98 1xywA13 ASN 170 HB2 0.05 0.02 0.05 -0.04 2.88 2.96 1xywA13 ASN 170 HB3 0.06 0.08 -0.11 -0.04 2.79 2.79 1xywA13 ASN 170 HD21 0.04 0.03 -0.04 -0.04 7.03 7.02 1xywA13 ASN 170 HD22 0.05 0.03 -0.02 -0.04 7.74 7.76 1xywA13 ASN 171 H 0.13 0.14 0.24 -0.55 8.53 8.49 1xywA13 ASN 171 HA 0.02 0.21 0.51 -0.75 4.76 4.74 1xywA13 ASN 171 HB2 -0.02 -0.16 0.01 -0.04 2.88 2.68 1xywA13 ASN 171 HB3 -0.04 -0.12 0.10 -0.04 2.79 2.68 1xywA13 ASN 171 HD21 0.01 -0.08 -0.08 -0.04 7.03 6.84 1xywA13 ASN 171 HD22 0.01 0.11 -0.09 -0.04 7.74 7.73 1xywA13 GLN 172 H -0.07 0.27 0.13 -0.55 8.47 8.26 1xywA13 GLN 172 HA -0.50 0.12 0.56 -0.75 4.36 3.79 1xywA13 GLN 172 HB2 -0.17 0.02 0.08 -0.04 2.15 2.05 1xywA13 GLN 172 HB3 -0.24 0.09 0.11 -0.04 2.02 1.94 1xywA13 GLN 172 HG2 -0.07 0.07 0.06 -0.04 2.40 2.43 1xywA13 GLN 172 HG3 -0.11 -0.11 -0.06 -0.04 2.39 2.08 1xywA13 GLN 172 HE21 -0.12 -0.09 -0.24 -0.04 6.97 6.48 1xywA13 GLN 172 HE22 -0.07 0.07 -0.06 -0.04 7.69 7.59 1xywA13 ASN 173 H -0.11 0.15 -0.15 -0.55 8.53 7.87 1xywA13 ASN 173 HA -0.24 0.10 0.22 -0.75 4.76 4.08 1xywA13 ASN 173 HB2 -0.12 -0.01 0.09 -0.04 2.88 2.80 1xywA13 ASN 173 HB3 -0.20 0.09 -0.08 -0.04 2.79 2.56 1xywA13 ASN 173 HD21 -0.10 -0.05 0.02 -0.04 7.03 6.86 1xywA13 ASN 173 HD22 -0.11 0.06 0.01 -0.04 7.74 7.66 1xywA13 THR 174 H -0.10 0.07 -0.40 -0.55 8.28 7.30 1xywA13 THR 174 HA -0.07 0.17 0.61 -0.75 4.39 4.35 1xywA13 THR 174 HB 0.00 -0.06 0.06 -0.04 4.32 4.28 1xywA13 THR 174 HG23 0.19 0.02 -0.05 -0.04 1.22 1.34 1xywA13 PHE 175 H -0.12 0.21 -0.15 -0.55 8.34 7.73 1xywA13 PHE 175 HA -0.69 0.09 0.53 -0.75 4.62 3.79 1xywA13 PHE 175 HB2 -1.42 0.03 0.09 -0.04 3.15 1.81 1xywA13 PHE 175 HB3 -0.75 0.02 0.29 -0.04 3.06 2.58 1xywA13 PHE 175 HD2 -0.73 -0.02 0.06 -0.04 7.28 6.54 1xywA13 PHE 175 HE2 -0.17 0.01 -0.19 -0.04 7.38 6.99 1xywA13 PHE 175 HZ -0.29 0.04 -0.01 -0.04 7.32 7.02 1xywA13 VAL 176 H -0.53 0.81 0.06 -0.55 8.24 8.03 1xywA13 VAL 176 HA -1.10 -0.00 0.35 -0.75 4.13 2.62 1xywA13 VAL 176 HB -0.22 0.05 0.11 -0.04 2.12 2.02 1xywA13 VAL 176 HG13 -0.12 0.01 -0.04 -0.04 0.97 0.78 1xywA13 VAL 176 HG23 -0.18 0.01 0.01 -0.04 0.95 0.74 1xywA13 HIS 177 H -0.09 0.35 -0.24 -0.55 8.41 7.89 1xywA13 HIS 177 HA -0.14 0.02 0.30 -0.75 4.63 4.04 1xywA13 HIS 177 HB2 -0.09 0.12 0.15 -0.04 3.26 3.40 1xywA13 HIS 177 HB3 -0.07 -0.01 0.10 -0.04 3.20 3.17 1xywA13 HIS 177 HD2 -0.15 -0.13 -0.09 -0.04 6.97 6.56 1xywA13 HIS 177 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.65 1xywA13 ASP 178 H -0.14 0.28 -0.75 -0.55 8.40 7.23 1xywA13 ASP 178 HA 0.03 0.10 0.80 -0.75 4.63 4.81 1xywA13 ASP 178 HB2 0.12 0.06 0.11 -0.04 2.71 2.96 1xywA13 ASP 178 HB3 0.06 0.11 0.30 -0.04 2.70 3.13 1xywA13 CYS 179 H -0.22 0.71 0.26 -0.55 8.50 8.70 1xywA13 CYS 179 HA 0.12 0.11 0.51 -0.75 4.58 4.57 1xywA13 CYS 179 HB2 -0.59 -0.00 0.12 -0.04 2.97 2.45 1xywA13 CYS 179 HB3 -0.70 0.03 0.21 -0.04 2.97 2.46 1xywA13 VAL 180 H -0.20 0.72 -0.10 -0.55 8.24 8.11 1xywA13 VAL 180 HA -0.10 -0.00 0.44 -0.75 4.13 3.72 1xywA13 VAL 180 HB -0.15 0.08 0.04 -0.04 2.12 2.05 1xywA13 VAL 180 HG13 -0.13 -0.01 -0.07 -0.04 0.97 0.73 1xywA13 VAL 180 HG23 -0.16 -0.03 -0.13 -0.04 0.95 0.60 1xywA13 ASN 181 H -0.07 0.27 -0.38 -0.55 8.53 7.81 1xywA13 ASN 181 HA -0.05 -0.03 0.43 -0.75 4.76 4.35 1xywA13 ASN 181 HB2 -0.02 0.19 0.24 -0.04 2.88 3.25 1xywA13 ASN 181 HB3 -0.02 -0.03 0.03 -0.04 2.79 2.72 1xywA13 ASN 181 HD21 -0.09 -0.05 0.04 -0.04 7.03 6.90 1xywA13 ASN 181 HD22 -0.08 -0.04 0.04 -0.04 7.74 7.62 1xywA13 ILE 182 H 0.01 0.66 -0.06 -0.55 8.25 8.31 1xywA13 ILE 182 HA -0.07 -0.01 0.33 -0.75 4.18 3.67 1xywA13 ILE 182 HB 0.10 0.17 0.08 -0.04 1.89 2.20 1xywA13 ILE 182 HG12 0.13 0.11 -0.19 -0.04 1.49 1.50 1xywA13 ILE 182 HG13 0.05 -0.02 -0.10 -0.04 1.21 1.10 1xywA13 ILE 182 HG23 -0.29 -0.03 -0.14 -0.04 0.93 0.43 1xywA13 ILE 182 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.70 1xywA13 THR 183 H 0.06 0.80 0.08 -0.55 8.28 8.67 1xywA13 THR 183 HA 0.21 -0.06 0.43 -0.75 4.39 4.21 1xywA13 THR 183 HB -0.01 0.09 0.24 -0.04 4.32 4.61 1xywA13 THR 183 HG23 -0.02 0.01 0.02 -0.04 1.22 1.19 1xywA13 VAL 184 H -0.03 0.61 -0.07 -0.55 8.24 8.19 1xywA13 VAL 184 HA -0.06 0.02 0.44 -0.75 4.13 3.77 1xywA13 VAL 184 HB -0.06 0.14 0.19 -0.04 2.12 2.35 1xywA13 VAL 184 HG13 -0.10 -0.02 -0.08 -0.04 0.97 0.72 1xywA13 VAL 184 HG23 -0.14 -0.00 0.03 -0.04 0.95 0.79 1xywA13 LYS 185 H -0.01 0.72 0.01 -0.55 8.42 8.59 1xywA13 LYS 185 HA 0.03 -0.06 0.36 -0.75 4.32 3.89 1xywA13 LYS 185 HB2 -0.02 0.07 0.16 -0.04 1.87 2.04 1xywA13 LYS 185 HB3 -0.04 0.06 0.17 -0.04 1.79 1.93 1xywA13 LYS 185 HG2 -0.02 -0.05 -0.09 -0.04 1.46 1.25 1xywA13 LYS 185 HG3 -0.00 -0.04 0.04 -0.04 1.46 1.42 1xywA13 LYS 185 HD2 -0.03 -0.00 -0.03 -0.04 1.69 1.59 1xywA13 LYS 185 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1xywA13 LYS 185 HE2 -0.09 0.04 -0.05 -0.04 2.99 2.84 1xywA13 LYS 185 HE3 -0.09 -0.05 -0.08 -0.04 2.99 2.73 1xywA13 GLN 186 H 0.00 0.81 -0.07 -0.55 8.47 8.67 1xywA13 GLN 186 HA -0.03 -0.06 0.44 -0.75 4.36 3.96 1xywA13 GLN 186 HB2 0.13 0.17 0.13 -0.04 2.15 2.54 1xywA13 GLN 186 HB3 0.05 -0.04 0.00 -0.04 2.02 1.99 1xywA13 GLN 186 HG2 -0.24 0.13 0.08 -0.04 2.40 2.33 1xywA13 GLN 186 HG3 -0.83 -0.06 -0.02 -0.04 2.39 1.44 1xywA13 GLN 186 HE21 -0.28 0.09 0.01 -0.04 6.97 6.74 1xywA13 GLN 186 HE22 -0.20 -0.18 0.09 -0.04 7.69 7.37 1xywA13 HIS 187 H 0.20 0.46 -0.29 -0.55 8.41 8.23 1xywA13 HIS 187 HA 0.15 0.02 0.45 -0.75 4.63 4.50 1xywA13 HIS 187 HB2 0.07 0.17 0.21 -0.04 3.26 3.67 1xywA13 HIS 187 HB3 0.08 -0.01 0.09 -0.04 3.20 3.31 1xywA13 HIS 187 HD2 0.14 -0.05 -0.07 -0.04 6.97 6.95 1xywA13 HIS 187 HE1 0.17 0.18 -0.53 -0.04 7.75 7.52 1xywA13 THR 188 H 0.16 0.48 -0.12 -0.55 8.28 8.25 1xywA13 THR 188 HA 0.39 -0.01 0.53 -0.75 4.39 4.54 1xywA13 THR 188 HB 0.10 0.11 0.19 -0.04 4.32 4.67 1xywA13 THR 188 HG23 0.14 -0.03 -0.07 -0.04 1.22 1.21 1xywA13 VAL 189 H 0.06 0.75 0.07 -0.55 8.24 8.57 1xywA13 VAL 189 HA 0.03 -0.01 0.26 -0.75 4.13 3.64 1xywA13 VAL 189 HB -0.00 -0.03 0.18 -0.04 2.12 2.23 1xywA13 VAL 189 HG13 0.00 0.02 0.02 -0.04 0.97 0.98 1xywA13 VAL 189 HG23 -0.01 0.02 0.06 -0.04 0.95 0.98 1xywA13 THR 190 H 0.03 0.46 -0.57 -0.55 8.28 7.65 1xywA13 THR 190 HA -0.00 0.08 0.52 -0.75 4.39 4.23 1xywA13 THR 190 HB 0.00 0.09 -0.00 -0.04 4.32 4.37 1xywA13 THR 190 HG23 -0.03 0.04 -0.02 -0.04 1.22 1.17 1xywA13 THR 191 H 0.00 0.47 0.18 -0.55 8.28 8.39 1xywA13 THR 191 HA -0.08 0.04 0.39 -0.75 4.39 3.98 1xywA13 THR 191 HB 0.02 0.34 0.28 -0.04 4.32 4.92 1xywA13 THR 191 HG23 -0.56 -0.05 -0.12 -0.04 1.22 0.45 1xywA13 THR 192 H 0.00 0.45 -0.22 -0.55 8.28 7.96 1xywA13 THR 192 HA -0.03 -0.05 0.30 -0.75 4.39 3.86 1xywA13 THR 192 HB 0.03 0.13 0.05 -0.04 4.32 4.50 1xywA13 THR 192 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.07 1xywA13 THR 193 H -0.02 0.46 -0.27 -0.55 8.28 7.90 1xywA13 THR 193 HA -0.02 0.05 0.40 -0.75 4.39 4.07 1xywA13 THR 193 HB -0.01 0.15 0.14 -0.04 4.32 4.56 1xywA13 THR 193 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.05 1xywA13 LYS 194 H -0.05 0.29 -0.28 -0.55 8.42 7.82 1xywA13 LYS 194 HA -0.03 0.08 0.06 -0.75 4.32 3.68 1xywA13 LYS 194 HB2 -0.08 0.01 0.12 -0.04 1.87 1.89 1xywA13 LYS 194 HB3 -0.05 0.01 0.12 -0.04 1.79 1.83 1xywA13 LYS 194 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.35 1xywA13 LYS 194 HG3 -0.04 0.16 0.04 -0.04 1.46 1.58 1xywA13 LYS 194 HD2 -0.06 -0.02 -0.03 -0.04 1.69 1.54 1xywA13 LYS 194 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.59 1xywA13 LYS 194 HE2 -0.02 -0.00 -0.07 -0.04 2.99 2.85 1xywA13 LYS 194 HE3 -0.04 -0.10 -0.42 -0.04 2.99 2.40 1xywA13 GLY 195 H -0.05 0.23 -0.57 -0.55 8.43 7.49 1xywA13 GLY 195 HA2 -0.04 0.00 0.24 -0.51 4.01 3.70 1xywA13 GLY 195 HA3 -0.04 0.07 0.46 -0.51 4.01 3.99 1xywA13 GLU 196 H -0.10 0.15 -0.22 -0.55 8.60 7.87 1xywA13 GLU 196 HA -0.12 0.10 0.54 -0.75 4.29 4.05 1xywA13 GLU 196 HB2 -0.22 -0.01 0.17 -0.04 2.09 1.99 1xywA13 GLU 196 HB3 -0.30 0.07 0.03 -0.04 1.99 1.75 1xywA13 GLU 196 HG2 -0.09 0.07 -0.12 -0.04 2.34 2.15 1xywA13 GLU 196 HG3 -0.12 -0.03 0.04 -0.04 2.34 2.19 1xywA13 ASN 197 H -0.18 0.06 -0.09 -0.55 8.53 7.78 1xywA13 ASN 197 HA -0.17 -0.01 0.22 -0.75 4.76 4.04 1xywA13 ASN 197 HB2 -0.06 0.12 -0.18 -0.04 2.88 2.71 1xywA13 ASN 197 HB3 -0.02 -0.08 0.01 -0.04 2.79 2.67 1xywA13 ASN 197 HD21 -0.06 -0.03 -0.11 -0.04 7.03 6.79 1xywA13 ASN 197 HD22 -0.02 0.04 0.01 -0.04 7.74 7.73 1xywA13 PHE 198 H 0.11 0.32 0.16 -0.55 8.34 8.37 1xywA13 PHE 198 HA 0.06 0.15 0.27 -0.75 4.62 4.34 1xywA13 PHE 198 HB2 0.09 -0.04 -0.01 -0.04 3.15 3.15 1xywA13 PHE 198 HB3 0.16 -0.09 0.04 -0.04 3.06 3.12 1xywA13 PHE 198 HD2 0.12 -0.07 -0.07 -0.04 7.28 7.23 1xywA13 PHE 198 HE2 0.14 0.04 -0.18 -0.04 7.38 7.34 1xywA13 PHE 198 HZ 0.20 0.16 -0.04 -0.04 7.32 7.59 1xywA13 THR 199 H 0.20 0.13 0.14 -0.55 8.28 8.20 1xywA13 THR 199 HA 0.09 0.25 0.61 -0.75 4.39 4.58 1xywA13 THR 199 HB 0.06 -0.01 0.18 -0.04 4.32 4.51 1xywA13 THR 199 HG23 0.06 0.07 0.02 -0.04 1.22 1.33 1xywA13 GLU 200 H 0.05 0.27 0.18 -0.55 8.60 8.55 1xywA13 GLU 200 HA 0.03 0.13 0.41 -0.75 4.29 4.11 1xywA13 GLU 200 HB2 0.03 0.04 0.17 -0.04 2.09 2.29 1xywA13 GLU 200 HB3 0.02 0.03 0.02 -0.04 1.99 2.01 1xywA13 GLU 200 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1xywA13 GLU 200 HG3 0.01 0.01 0.09 -0.04 2.34 2.42 1xywA13 THR 201 H 0.04 0.01 -0.33 -0.55 8.28 7.46 1xywA13 THR 201 HA -0.01 0.19 0.77 -0.75 4.39 4.59 1xywA13 THR 201 HB 0.02 -0.02 0.09 -0.04 4.32 4.36 1xywA13 THR 201 HG23 0.06 0.00 -0.14 -0.04 1.22 1.10 1xywA13 ASP 202 H 0.10 0.02 -0.22 -0.55 8.40 7.75 1xywA13 ASP 202 HA 0.20 0.10 0.29 -0.75 4.63 4.46 1xywA13 ASP 202 HB2 0.25 -0.02 0.18 -0.04 2.71 3.08 1xywA13 ASP 202 HB3 0.40 0.14 -0.01 -0.04 2.70 3.19 1xywA13 ILE 203 H 0.07 0.62 -0.03 -0.55 8.25 8.37 1xywA13 ILE 203 HA -0.14 0.06 0.37 -0.75 4.18 3.72 1xywA13 ILE 203 HB 0.01 0.01 0.03 -0.04 1.89 1.90 1xywA13 ILE 203 HG12 0.10 0.11 -0.15 -0.04 1.49 1.51 1xywA13 ILE 203 HG13 0.05 0.01 -0.09 -0.04 1.21 1.14 1xywA13 ILE 203 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.78 1xywA13 ILE 203 HD13 -0.08 0.00 -0.06 -0.04 0.88 0.70 1xywA13 LYS 204 H -0.01 0.16 -0.73 -0.55 8.42 7.29 1xywA13 LYS 204 HA -0.03 0.01 0.41 -0.75 4.32 3.96 1xywA13 LYS 204 HB2 -0.02 0.17 0.13 -0.04 1.87 2.11 1xywA13 LYS 204 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 1xywA13 LYS 204 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.39 1xywA13 LYS 204 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 1xywA13 LYS 204 HD2 -0.02 0.14 0.12 -0.04 1.69 1.89 1xywA13 LYS 204 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.62 1xywA13 LYS 204 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.92 1xywA13 LYS 204 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1xywA13 MET 205 H -0.03 0.43 0.03 -0.55 8.47 8.35 1xywA13 MET 205 HA 0.21 -0.03 0.39 -0.75 4.52 4.33 1xywA13 MET 205 HB2 0.20 0.12 0.11 -0.04 2.15 2.54 1xywA13 MET 205 HB3 0.22 -0.02 0.09 -0.04 2.03 2.28 1xywA13 MET 205 HG2 -0.11 0.24 0.13 -0.04 2.63 2.85 1xywA13 MET 205 HG3 0.04 -0.03 0.00 -0.04 2.56 2.53 1xywA13 MET 205 HE3 -0.24 -0.01 0.04 -0.04 2.10 1.84 1xywA13 MET 206 H -0.17 0.47 -0.43 -0.55 8.47 7.80 1xywA13 MET 206 HA -0.38 0.06 0.62 -0.75 4.52 4.06 1xywA13 MET 206 HB2 -0.51 0.09 0.08 -0.04 2.15 1.76 1xywA13 MET 206 HB3 -0.32 0.00 0.06 -0.04 2.03 1.74 1xywA13 MET 206 HG2 -0.52 -0.03 0.05 -0.04 2.63 2.08 1xywA13 MET 206 HG3 -1.61 0.03 -0.01 -0.04 2.56 0.92 1xywA13 MET 206 HE3 -0.63 -0.00 -0.06 -0.04 2.10 1.37 1xywA13 GLU 207 H -0.14 0.78 0.16 -0.55 8.60 8.86 1xywA13 GLU 207 HA -0.13 -0.03 0.31 -0.75 4.29 3.69 1xywA13 GLU 207 HB2 -0.08 0.07 0.14 -0.04 2.09 2.17 1xywA13 GLU 207 HB3 -0.11 -0.05 0.04 -0.04 1.99 1.83 1xywA13 GLU 207 HG2 -0.12 -0.03 0.00 -0.04 2.34 2.15 1xywA13 GLU 207 HG3 -0.11 0.12 0.06 -0.04 2.34 2.36 1xywA13 ARG 208 H -0.06 0.49 -0.45 -0.55 8.46 7.90 1xywA13 ARG 208 HA -0.12 0.02 0.61 -0.75 4.34 4.10 1xywA13 ARG 208 HB2 0.04 0.16 0.08 -0.04 1.90 2.14 1xywA13 ARG 208 HB3 -0.28 0.02 0.03 -0.04 1.80 1.53 1xywA13 ARG 208 HG2 -0.41 -0.06 -0.03 -0.04 1.67 1.14 1xywA13 ARG 208 HG3 -0.19 -0.04 0.03 -0.04 1.67 1.43 1xywA13 ARG 208 HD2 -0.08 -0.02 -0.02 -0.04 3.22 3.06 1xywA13 ARG 208 HD3 -0.02 0.06 -0.03 -0.04 3.22 3.19 1xywA13 VAL 209 H -0.12 0.46 0.03 -0.55 8.24 8.06 1xywA13 VAL 209 HA -0.11 -0.04 0.32 -0.75 4.13 3.55 1xywA13 VAL 209 HB -0.01 0.08 0.20 -0.04 2.12 2.35 1xywA13 VAL 209 HG13 0.02 0.04 0.02 -0.04 0.97 1.01 1xywA13 VAL 209 HG23 0.07 -0.02 0.06 -0.04 0.95 1.02 1xywA13 VAL 210 H -0.11 0.76 -0.14 -0.55 8.24 8.21 1xywA13 VAL 210 HA -0.07 0.03 0.32 -0.75 4.13 3.66 1xywA13 VAL 210 HB -0.12 0.04 -0.00 -0.04 2.12 1.99 1xywA13 VAL 210 HG13 -0.08 -0.02 0.00 -0.04 0.97 0.83 1xywA13 VAL 210 HG23 -0.14 0.04 -0.01 -0.04 0.95 0.79 1xywA13 GLU 211 H -0.11 0.49 -0.35 -0.55 8.60 8.09 1xywA13 GLU 211 HA -0.12 -0.06 0.48 -0.75 4.29 3.84 1xywA13 GLU 211 HB2 -0.10 -0.00 0.13 -0.04 2.09 2.09 1xywA13 GLU 211 HB3 -0.10 0.28 0.24 -0.04 1.99 2.38 1xywA13 GLU 211 HG2 -0.07 0.00 -0.24 -0.04 2.34 1.99 1xywA13 GLU 211 HG3 -0.07 -0.12 -0.02 -0.04 2.34 2.08 1xywA13 GLN 212 H -0.09 0.42 -0.14 -0.55 8.47 8.12 1xywA13 GLN 212 HA -0.05 -0.02 0.37 -0.75 4.36 3.91 1xywA13 GLN 212 HB2 -0.05 0.11 0.12 -0.04 2.15 2.28 1xywA13 GLN 212 HB3 -0.05 -0.06 0.06 -0.04 2.02 1.93 1xywA13 GLN 212 HG2 -0.11 0.21 0.12 -0.04 2.40 2.57 1xywA13 GLN 212 HG3 -0.11 -0.05 -0.00 -0.04 2.39 2.19 1xywA13 GLN 212 HE21 -0.06 -0.01 0.01 -0.04 6.97 6.86 1xywA13 GLN 212 HE22 -0.08 -0.01 -0.03 -0.04 7.69 7.52 1xywA13 MET 213 H -0.05 0.69 -0.07 -0.55 8.47 8.49 1xywA13 MET 213 HA -0.02 -0.02 0.36 -0.75 4.52 4.09 1xywA13 MET 213 HB2 -0.04 0.09 0.11 -0.04 2.15 2.27 1xywA13 MET 213 HB3 -0.03 -0.03 -0.10 -0.04 2.03 1.83 1xywA13 MET 213 HG2 -0.00 -0.07 -0.02 -0.04 2.63 2.49 1xywA13 MET 213 HG3 -0.02 0.04 0.03 -0.04 2.56 2.57 1xywA13 MET 213 HE3 -0.03 0.01 -0.23 -0.04 2.10 1.81 1xywA13 CYS 214 H -0.06 0.76 -0.10 -0.55 8.50 8.55 1xywA13 CYS 214 HA 0.02 -0.04 0.38 -0.75 4.58 4.18 1xywA13 CYS 214 HB2 -0.14 0.18 0.23 -0.04 2.97 3.19 1xywA13 CYS 214 HB3 -0.33 -0.12 0.01 -0.04 2.97 2.49 1xywA13 ILE 215 H 0.01 0.67 -0.13 -0.55 8.25 8.25 1xywA13 ILE 215 HA 0.14 -0.09 0.37 -0.75 4.18 3.85 1xywA13 ILE 215 HB -0.01 0.19 0.18 -0.04 1.89 2.22 1xywA13 ILE 215 HG12 -0.01 -0.12 0.02 -0.04 1.49 1.35 1xywA13 ILE 215 HG13 -0.02 0.05 0.08 -0.04 1.21 1.27 1xywA13 ILE 215 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 1xywA13 ILE 215 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 1xywA13 THR 216 H 0.01 0.62 -0.13 -0.55 8.28 8.23 1xywA13 THR 216 HA 0.01 -0.01 0.50 -0.75 4.39 4.14 1xywA13 THR 216 HB -0.00 0.13 0.18 -0.04 4.32 4.59 1xywA13 THR 216 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 1xywA13 GLN 217 H -0.02 0.65 -0.07 -0.55 8.47 8.49 1xywA13 GLN 217 HA -0.01 0.02 0.42 -0.75 4.36 4.04 1xywA13 GLN 217 HB2 -0.17 0.16 0.15 -0.04 2.15 2.25 1xywA13 GLN 217 HB3 -0.33 -0.05 -0.09 -0.04 2.02 1.51 1xywA13 GLN 217 HG2 -0.02 0.08 0.03 -0.04 2.40 2.45 1xywA13 GLN 217 HG3 -0.04 -0.04 0.00 -0.04 2.39 2.27 1xywA13 GLN 217 HE21 0.20 -0.00 -0.08 -0.04 6.97 7.05 1xywA13 GLN 217 HE22 0.14 0.03 0.02 -0.04 7.69 7.84 1xywA13 TYR 218 H -0.02 0.72 0.02 -0.55 8.29 8.46 1xywA13 TYR 218 HA -0.24 -0.03 0.31 -0.75 4.56 3.84 1xywA13 TYR 218 HB2 -1.15 0.04 0.09 -0.04 3.06 2.00 1xywA13 TYR 218 HB3 -0.28 0.09 0.13 -0.04 2.98 2.89 1xywA13 TYR 218 HD2 -0.92 0.07 -0.12 -0.04 7.15 6.14 1xywA13 TYR 218 HE2 -0.23 0.03 -0.10 -0.04 6.85 6.51 1xywA13 GLN 219 H 0.07 0.54 -0.25 -0.55 8.47 8.29 1xywA13 GLN 219 HA 0.00 -0.04 0.44 -0.75 4.36 4.01 1xywA13 GLN 219 HB2 0.02 0.28 0.20 -0.04 2.15 2.61 1xywA13 GLN 219 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.94 1xywA13 GLN 219 HG2 0.03 -0.08 0.05 -0.04 2.40 2.36 1xywA13 GLN 219 HG3 0.06 0.01 0.09 -0.04 2.39 2.51 1xywA13 GLN 219 HE21 0.03 0.40 -0.43 -0.04 6.97 6.92 1xywA13 GLN 219 HE22 0.01 -0.07 -0.12 -0.04 7.69 7.47 1xywA13 ARG 220 H -0.01 0.42 -0.27 -0.55 8.46 8.05 1xywA13 ARG 220 HA 0.00 0.01 0.48 -0.75 4.34 4.08 1xywA13 ARG 220 HB2 0.02 0.06 0.18 -0.04 1.90 2.12 1xywA13 ARG 220 HB3 0.02 -0.05 0.06 -0.04 1.80 1.80 1xywA13 ARG 220 HG2 0.01 0.25 0.24 -0.04 1.67 2.13 1xywA13 ARG 220 HG3 0.02 -0.07 0.08 -0.04 1.67 1.65 1xywA13 ARG 220 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 1xywA13 ARG 220 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 1xywA13 GLU 221 H -0.05 0.43 -0.06 -0.55 8.60 8.38 1xywA13 GLU 221 HA -0.01 0.07 0.36 -0.75 4.29 3.95 1xywA13 GLU 221 HB2 -0.17 0.08 0.16 -0.04 2.09 2.13 1xywA13 GLU 221 HB3 -0.08 -0.09 0.08 -0.04 1.99 1.86 1xywA13 GLU 221 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 1xywA13 GLU 221 HG3 0.09 0.14 0.03 -0.04 2.34 2.55 1xywA13 SER 222 H -0.23 0.66 -0.05 -0.55 8.46 8.29 1xywA13 SER 222 HA -0.25 -0.00 0.42 -0.75 4.49 3.91 1xywA13 SER 222 HB2 -0.38 0.09 0.08 -0.04 3.95 3.70 1xywA13 SER 222 HB3 -0.10 0.07 0.11 -0.04 3.93 3.96 1xywA13 GLU 223 H -0.01 0.59 -0.17 -0.55 8.60 8.46 1xywA13 GLU 223 HA 0.09 0.02 0.67 -0.75 4.29 4.32 1xywA13 GLU 223 HB2 0.05 -0.09 0.14 -0.04 2.09 2.15 1xywA13 GLU 223 HB3 0.02 0.17 0.18 -0.04 1.99 2.32 1xywA13 GLU 223 HG2 0.03 0.23 0.15 -0.04 2.34 2.71 1xywA13 GLU 223 HG3 0.06 -0.08 -0.20 -0.04 2.34 2.07 1xywA13 ALA 224 H 0.04 0.58 0.00 -0.55 8.40 8.48 1xywA13 ALA 224 HA 0.05 0.01 0.35 -0.75 4.34 3.99 1xywA13 ALA 224 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1xywA13 TYR 225 H 0.19 0.42 -0.39 -0.55 8.29 7.96 1xywA13 TYR 225 HA 0.00 0.03 0.47 -0.75 4.56 4.30 1xywA13 TYR 225 HB2 -0.03 -0.12 0.07 -0.04 3.06 2.94 1xywA13 TYR 225 HB3 -0.03 0.15 0.15 -0.04 2.98 3.21 1xywA13 TYR 225 HD2 0.03 0.07 -0.05 -0.04 7.15 7.16 1xywA13 TYR 225 HE2 0.04 -0.03 -0.03 -0.04 6.85 6.79 1xywA13 TYR 226 H 0.22 0.28 -0.48 -0.55 8.29 7.77 1xywA13 TYR 226 HA -0.22 0.14 0.69 -0.75 4.56 4.42 1xywA13 TYR 226 HB2 0.19 0.07 0.03 -0.04 3.06 3.30 1xywA13 TYR 226 HB3 0.05 0.01 0.28 -0.04 2.98 3.28 1xywA13 TYR 226 HD2 -0.01 -0.00 0.01 -0.04 7.15 7.10 1xywA13 TYR 226 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.79 1xywA13 GLN 227 H 0.18 0.61 0.26 -0.55 8.47 8.97 1xywA13 GLN 227 HA 0.05 -0.09 0.35 -0.75 4.36 3.92 1xywA13 GLN 227 HB2 -0.03 0.13 -0.10 -0.04 2.15 2.10 1xywA13 GLN 227 HB3 -0.01 -0.04 0.17 -0.04 2.02 2.10 1xywA13 GLN 227 HG2 0.06 0.05 -0.01 -0.04 2.40 2.46 1xywA13 GLN 227 HG3 0.03 0.17 0.05 -0.04 2.39 2.59 1xywA13 GLN 227 HE21 0.01 0.06 0.05 -0.04 6.97 7.05 1xywA13 GLN 227 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1xywA13 ARG 228 H -0.18 0.03 -0.25 -0.55 8.46 7.50 1xywA13 ARG 228 HA -0.26 0.18 0.28 -0.75 4.34 3.78 1xywA13 ARG 228 HB2 -1.09 0.06 0.00 -0.04 1.90 0.83 1xywA13 ARG 228 HB3 -0.13 -0.11 -0.01 -0.04 1.80 1.50 1xywA13 ARG 228 HG2 -0.17 -0.03 -0.04 -0.04 1.67 1.39 1xywA13 ARG 228 HG3 -0.10 0.01 -0.16 -0.04 1.67 1.38 1xywA13 ARG 228 HD2 -0.16 0.03 0.11 -0.04 3.22 3.16 1xywA13 ARG 228 HD3 -0.35 0.06 0.04 -0.04 3.22 2.93 1xywA13 GLY 229 H -0.01 -0.21 -0.23 -0.55 8.43 7.44 1xywA13 GLY 229 HA2 -0.01 0.07 0.21 -0.51 4.01 3.78 1xywA13 GLY 229 HA3 -0.02 0.17 0.70 -0.51 4.01 4.35 1xywA13 ALA 230 H 0.04 -0.01 0.06 -0.55 8.40 7.94 1xywA13 ALA 230 HA 0.05 0.07 0.52 -0.75 4.34 4.23 1xywA13 ALA 230 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 1xywA13 SER 231 H 0.03 0.11 0.10 -0.55 8.46 8.14 1xywA13 SER 231 HA 0.01 0.14 0.31 -0.75 4.49 4.20 1xywA13 SER 231 HB2 0.02 -0.02 0.10 -0.04 3.95 4.00 1xywA13 SER 231 HB3 0.01 0.01 0.06 -0.04 3.93 3.97