============================================================================= 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 7.575 -10.676 -1.462 -99.200 -91.000 HIS 20 0.900 -7.207 15.512 -4.551 -99.200 -91.000 PHE 21 1.000 -8.678 8.279 -3.264 -99.200 -91.000 TYR 25 0.840 -20.072 14.040 -4.331 -99.200 -91.000 TYR 29 0.840 -17.651 5.895 -1.644 -99.200 -91.000 TYR 30 0.840 -8.546 7.047 1.664 -99.200 -91.000 TYR 35 0.840 -12.424 4.172 9.742 -99.200 -91.000 TYR 37 0.840 -9.208 1.394 1.339 -99.200 -91.000 TYR 42 0.840 2.770 -9.020 3.518 -99.200 -91.000 TYR 43 0.840 9.145 -2.287 1.270 -99.200 -91.000 TYR 49 0.840 11.742 -4.405 -5.023 -99.200 -91.000 PHE 55 1.000 8.386 -0.358 -3.296 -99.200 -91.000 HIS 57 0.900 4.281 -0.183 -12.102 -99.200 -91.000 HIS 67 0.900 -5.586 -5.633 4.221 -99.200 -91.000 PHE 78 1.000 -11.261 -4.261 -0.206 -99.200 -91.000 TYR 98 0.840 12.402 1.853 -3.241 -99.200 -91.000 TYR 105 0.840 21.903 2.181 -0.988 -99.200 -91.000 TYR 106 0.840 23.905 8.147 -0.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xywA12 VAL 121 HA -0.01 0.00 0.22 -0.75 4.13 3.58 1xywA12 VAL 121 HB -0.02 -0.06 0.08 -0.04 2.12 2.08 1xywA12 VAL 121 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 1xywA12 VAL 121 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 1xywA12 VAL 122 H -0.03 0.18 0.04 -0.55 8.24 7.89 1xywA12 VAL 122 HA -0.04 0.13 0.25 -0.75 4.13 3.71 1xywA12 VAL 122 HB -0.09 -0.09 0.20 -0.04 2.12 2.09 1xywA12 VAL 122 HG13 -0.03 0.03 0.02 -0.04 0.97 0.95 1xywA12 VAL 122 HG23 -0.06 0.00 0.08 -0.04 0.95 0.93 1xywA12 GLY 123 H -0.04 0.57 -0.29 -0.55 8.43 8.13 1xywA12 GLY 123 HA2 -0.06 -0.00 0.32 -0.51 4.01 3.76 1xywA12 GLY 123 HA3 -0.04 0.06 0.30 -0.51 4.01 3.82 1xywA12 GLY 124 H -0.13 0.32 0.22 -0.55 8.43 8.29 1xywA12 GLY 124 HA2 -0.05 0.14 0.61 -0.51 4.01 4.20 1xywA12 GLY 124 HA3 -0.08 -0.02 0.17 -0.51 4.01 3.57 1xywA12 LEU 125 H -0.30 0.16 0.15 -0.55 8.37 7.84 1xywA12 LEU 125 HA -1.51 0.20 0.83 -0.75 4.35 3.11 1xywA12 LEU 125 HB2 -1.01 -0.04 0.10 -0.04 1.64 0.65 1xywA12 LEU 125 HB3 -0.61 0.07 0.12 -0.04 1.64 1.18 1xywA12 LEU 125 HG -0.34 -0.33 0.21 -0.04 1.64 1.14 1xywA12 LEU 125 HD13 -0.69 0.04 0.03 -0.04 0.93 0.27 1xywA12 LEU 125 HD23 -0.26 0.05 0.21 -0.04 0.89 0.85 1xywA12 GLY 126 H -0.30 0.09 0.14 -0.55 8.43 7.82 1xywA12 GLY 126 HA2 -0.10 0.03 0.26 -0.51 4.01 3.69 1xywA12 GLY 126 HA3 -0.10 0.22 0.60 -0.51 4.01 4.22 1xywA12 GLY 127 H -0.14 -0.13 0.01 -0.55 8.43 7.63 1xywA12 GLY 127 HA2 0.07 0.03 0.27 -0.51 4.01 3.86 1xywA12 GLY 127 HA3 0.06 0.19 0.74 -0.51 4.01 4.49 1xywA12 TYR 128 H 0.13 -0.14 0.01 -0.55 8.29 7.74 1xywA12 TYR 128 HA 0.09 0.10 0.49 -0.75 4.56 4.49 1xywA12 TYR 128 HB2 0.30 -0.06 -0.05 -0.04 3.06 3.21 1xywA12 TYR 128 HB3 0.27 0.09 -0.16 -0.04 2.98 3.14 1xywA12 TYR 128 HD2 0.14 0.01 -0.30 -0.04 7.15 6.95 1xywA12 TYR 128 HE2 0.07 0.03 -0.03 -0.04 6.85 6.87 1xywA12 MET 129 H 0.17 0.42 0.22 -0.55 8.47 8.74 1xywA12 MET 129 HA 0.12 0.16 0.82 -0.75 4.52 4.87 1xywA12 MET 129 HB2 -0.07 0.11 0.03 -0.04 2.15 2.17 1xywA12 MET 129 HB3 0.02 -0.03 0.00 -0.04 2.03 1.98 1xywA12 MET 129 HG2 0.02 0.05 0.03 -0.04 2.63 2.69 1xywA12 MET 129 HG3 -0.08 -0.06 0.08 -0.04 2.56 2.46 1xywA12 MET 129 HE3 -0.14 -0.02 -0.04 -0.04 2.10 1.86 1xywA12 LEU 130 H 0.05 0.31 0.09 -0.55 8.37 8.27 1xywA12 LEU 130 HA -0.09 0.08 0.79 -0.75 4.35 4.38 1xywA12 LEU 130 HB2 -0.51 0.01 -0.15 -0.04 1.64 0.95 1xywA12 LEU 130 HB3 -0.12 0.02 0.09 -0.04 1.64 1.59 1xywA12 LEU 130 HG -0.45 -0.00 -0.08 -0.04 1.64 1.07 1xywA12 LEU 130 HD13 -0.09 0.01 -0.20 -0.04 0.93 0.60 1xywA12 LEU 130 HD23 -0.81 -0.02 -0.26 -0.04 0.89 -0.24 1xywA12 GLY 131 H 0.11 0.64 0.20 -0.55 8.43 8.83 1xywA12 GLY 131 HA2 0.14 0.04 0.33 -0.51 4.01 4.01 1xywA12 GLY 131 HA3 0.15 0.01 0.36 -0.51 4.01 4.02 1xywA12 SER 132 H 0.07 0.06 0.13 -0.55 8.46 8.17 1xywA12 SER 132 HA 0.03 0.12 0.56 -0.75 4.49 4.45 1xywA12 SER 132 HB2 0.03 0.06 -0.11 -0.04 3.95 3.89 1xywA12 SER 132 HB3 0.03 0.05 0.09 -0.04 3.93 4.05 1xywA12 ALA 133 H 0.02 0.11 0.16 -0.55 8.40 8.15 1xywA12 ALA 133 HA 0.02 0.20 0.46 -0.75 4.34 4.27 1xywA12 ALA 133 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 1xywA12 MET 134 H 0.03 0.68 0.29 -0.55 8.47 8.92 1xywA12 MET 134 HA 0.03 0.13 0.73 -0.75 4.52 4.66 1xywA12 MET 134 HB2 0.03 -0.16 0.11 -0.04 2.15 2.08 1xywA12 MET 134 HB3 0.03 0.05 -0.24 -0.04 2.03 1.82 1xywA12 MET 134 HG2 0.03 0.40 0.13 -0.04 2.63 3.15 1xywA12 MET 134 HG3 0.02 -0.15 -0.05 -0.04 2.56 2.34 1xywA12 MET 134 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.01 1xywA12 SER 135 H 0.03 0.13 0.12 -0.55 8.46 8.19 1xywA12 SER 135 HA 0.04 0.12 0.13 -0.75 4.49 4.03 1xywA12 SER 135 HB2 0.03 -0.04 0.10 -0.04 3.95 3.99 1xywA12 SER 135 HB3 0.03 0.01 -0.01 -0.04 3.93 3.92 1xywA12 ARG 136 H 0.04 -0.05 -0.46 -0.55 8.46 7.45 1xywA12 ARG 136 HA 0.06 0.01 0.28 -0.75 4.34 3.93 1xywA12 ARG 136 HB2 0.10 0.09 0.06 -0.04 1.90 2.11 1xywA12 ARG 136 HB3 0.14 0.04 -0.03 -0.04 1.80 1.91 1xywA12 ARG 136 HG2 0.07 -0.01 -0.04 -0.04 1.67 1.65 1xywA12 ARG 136 HG3 0.07 0.06 -0.22 -0.04 1.67 1.54 1xywA12 ARG 136 HD2 0.10 -0.06 -0.09 -0.04 3.22 3.13 1xywA12 ARG 136 HD3 0.12 0.06 -0.08 -0.04 3.22 3.28 1xywA12 PRO 137 HA 0.02 0.04 0.46 -0.51 4.44 4.45 1xywA12 PRO 137 HB2 -0.09 0.06 -0.09 -0.04 2.28 2.12 1xywA12 PRO 137 HB3 -0.03 -0.01 0.05 -0.04 2.02 1.98 1xywA12 PRO 137 HG2 -0.05 0.01 0.06 -0.04 2.03 2.00 1xywA12 PRO 137 HG3 -0.04 -0.02 0.01 -0.04 2.03 1.94 1xywA12 PRO 137 HD2 0.06 0.14 0.14 -0.04 3.68 3.98 1xywA12 PRO 137 HD3 0.02 0.06 0.13 -0.04 3.65 3.82 1xywA12 LEU 138 H 0.02 0.12 0.21 -0.55 8.37 8.17 1xywA12 LEU 138 HA 0.20 0.19 0.86 -0.75 4.35 4.85 1xywA12 LEU 138 HB2 0.14 0.12 0.10 -0.04 1.64 1.96 1xywA12 LEU 138 HB3 0.05 -0.04 0.14 -0.04 1.64 1.75 1xywA12 LEU 138 HG 0.06 -0.08 -0.13 -0.04 1.64 1.46 1xywA12 LEU 138 HD13 0.31 -0.04 0.15 -0.04 0.93 1.31 1xywA12 LEU 138 HD23 0.10 0.00 -0.00 -0.04 0.89 0.95 1xywA12 ILE 139 H -0.26 0.39 0.19 -0.55 8.25 8.02 1xywA12 ILE 139 HA -0.49 0.11 0.66 -0.75 4.18 3.71 1xywA12 ILE 139 HB -1.39 0.06 -0.06 -0.04 1.89 0.45 1xywA12 ILE 139 HG12 -0.41 0.03 -0.17 -0.04 1.49 0.89 1xywA12 ILE 139 HG13 -0.37 0.01 -0.88 -0.04 1.21 -0.07 1xywA12 ILE 139 HG23 -1.22 -0.06 -0.05 -0.04 0.93 -0.45 1xywA12 ILE 139 HD13 -0.34 0.02 -0.18 -0.04 0.88 0.34 1xywA12 HIS 140 H -0.86 0.20 0.08 -0.55 8.41 7.28 1xywA12 HIS 140 HA 0.01 0.19 0.67 -0.75 4.63 4.75 1xywA12 HIS 140 HB2 0.01 -0.18 -0.16 -0.04 3.26 2.89 1xywA12 HIS 140 HB3 -0.04 0.09 -0.11 -0.04 3.20 3.10 1xywA12 HIS 140 HD2 -0.06 -0.13 -0.61 -0.04 6.97 6.13 1xywA12 HIS 140 HE1 -0.07 0.07 -0.06 -0.04 7.75 7.64 1xywA12 PHE 141 H -0.87 0.09 -0.07 -0.55 8.34 6.94 1xywA12 PHE 141 HA -0.12 0.08 0.30 -0.75 4.62 4.13 1xywA12 PHE 141 HB2 -0.01 0.05 -0.06 -0.04 3.15 3.08 1xywA12 PHE 141 HB3 -0.06 0.04 -0.01 -0.04 3.06 2.99 1xywA12 PHE 141 HD2 -0.09 0.02 -0.37 -0.04 7.28 6.80 1xywA12 PHE 141 HE2 -0.36 0.10 -0.01 -0.04 7.38 7.06 1xywA12 PHE 141 HZ -1.22 0.10 -0.02 -0.04 7.32 6.14 1xywA12 GLY 142 H 0.26 0.55 0.18 -0.55 8.43 8.88 1xywA12 GLY 142 HA2 0.12 0.14 0.49 -0.51 4.01 4.24 1xywA12 GLY 142 HA3 0.09 0.03 0.33 -0.51 4.01 3.95 1xywA12 ASN 143 H 0.20 0.47 0.28 -0.55 8.53 8.93 1xywA12 ASN 143 HA -0.09 0.10 0.43 -0.75 4.76 4.45 1xywA12 ASN 143 HB2 0.04 -0.05 0.15 -0.04 2.88 2.97 1xywA12 ASN 143 HB3 -0.00 0.31 0.21 -0.04 2.79 3.26 1xywA12 ASN 143 HD21 -0.05 0.04 -0.04 -0.04 7.03 6.93 1xywA12 ASN 143 HD22 -0.01 0.10 -0.02 -0.04 7.74 7.77 1xywA12 ASP 144 H 0.03 0.27 0.17 -0.55 8.40 8.32 1xywA12 ASP 144 HA 0.11 0.06 0.34 -0.75 4.63 4.39 1xywA12 ASP 144 HB2 0.04 0.04 0.18 -0.04 2.71 2.92 1xywA12 ASP 144 HB3 0.08 0.07 0.08 -0.04 2.70 2.88 1xywA12 TYR 145 H 0.23 0.06 -0.55 -0.55 8.29 7.48 1xywA12 TYR 145 HA 0.07 0.13 0.48 -0.75 4.56 4.48 1xywA12 TYR 145 HB2 0.04 -0.02 0.06 -0.04 3.06 3.10 1xywA12 TYR 145 HB3 0.04 0.03 0.02 -0.04 2.98 3.03 1xywA12 TYR 145 HD2 0.03 -0.02 -0.04 -0.04 7.15 7.08 1xywA12 TYR 145 HE2 0.03 0.02 -0.01 -0.04 6.85 6.86 1xywA12 GLU 146 H 0.24 0.34 0.07 -0.55 8.60 8.71 1xywA12 GLU 146 HA 0.16 0.06 0.41 -0.75 4.29 4.17 1xywA12 GLU 146 HB2 0.25 0.19 0.26 -0.04 2.09 2.75 1xywA12 GLU 146 HB3 0.18 -0.01 0.02 -0.04 1.99 2.14 1xywA12 GLU 146 HG2 0.14 -0.06 -0.01 -0.04 2.34 2.36 1xywA12 GLU 146 HG3 0.10 0.01 0.03 -0.04 2.34 2.44 1xywA12 ASP 147 H 0.22 0.12 -0.39 -0.55 8.40 7.80 1xywA12 ASP 147 HA 0.33 0.23 0.52 -0.75 4.63 4.96 1xywA12 ASP 147 HB2 0.19 -0.08 0.03 -0.04 2.71 2.81 1xywA12 ASP 147 HB3 0.14 0.14 0.15 -0.04 2.70 3.10 1xywA12 ARG 148 H 0.14 0.35 -0.16 -0.55 8.46 8.23 1xywA12 ARG 148 HA 0.08 0.06 0.43 -0.75 4.34 4.16 1xywA12 ARG 148 HB2 0.03 0.08 0.16 -0.04 1.90 2.14 1xywA12 ARG 148 HB3 0.01 0.01 -0.00 -0.04 1.80 1.78 1xywA12 ARG 148 HG2 0.02 -0.01 0.06 -0.04 1.67 1.69 1xywA12 ARG 148 HG3 0.05 0.06 0.16 -0.04 1.67 1.89 1xywA12 ARG 148 HD2 -0.06 -0.01 0.04 -0.04 3.22 3.14 1xywA12 ARG 148 HD3 -0.03 -0.04 0.03 -0.04 3.22 3.14 1xywA12 TYR 149 H 0.22 0.27 -0.14 -0.55 8.29 8.09 1xywA12 TYR 149 HA 0.01 0.05 0.23 -0.75 4.56 4.10 1xywA12 TYR 149 HB2 0.03 0.08 0.15 -0.04 3.06 3.29 1xywA12 TYR 149 HB3 0.06 0.05 0.12 -0.04 2.98 3.17 1xywA12 TYR 149 HD2 0.02 0.04 -0.14 -0.04 7.15 7.02 1xywA12 TYR 149 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1xywA12 TYR 150 H 0.36 0.46 -0.37 -0.55 8.29 8.19 1xywA12 TYR 150 HA 0.13 0.03 0.62 -0.75 4.56 4.59 1xywA12 TYR 150 HB2 -0.04 -0.07 0.08 -0.04 3.06 2.99 1xywA12 TYR 150 HB3 0.32 0.14 0.23 -0.04 2.98 3.64 1xywA12 TYR 150 HD2 0.11 -0.01 0.04 -0.04 7.15 7.25 1xywA12 TYR 150 HE2 -0.02 0.02 0.03 -0.04 6.85 6.84 1xywA12 ARG 151 H 0.26 0.72 0.14 -0.55 8.46 9.03 1xywA12 ARG 151 HA -0.25 0.02 0.22 -0.75 4.34 3.58 1xywA12 ARG 151 HB2 0.06 -0.02 0.12 -0.04 1.90 2.02 1xywA12 ARG 151 HB3 0.22 0.05 0.20 -0.04 1.80 2.22 1xywA12 ARG 151 HG2 0.06 0.08 0.17 -0.04 1.67 1.94 1xywA12 ARG 151 HG3 0.03 -0.02 -0.15 -0.04 1.67 1.49 1xywA12 ARG 151 HD2 0.13 0.01 -0.24 -0.04 3.22 3.07 1xywA12 ARG 151 HD3 0.07 -0.07 -0.08 -0.04 3.22 3.09 1xywA12 GLU 152 H -0.08 0.56 -0.37 -0.55 8.60 8.16 1xywA12 GLU 152 HA -0.06 0.08 0.61 -0.75 4.29 4.17 1xywA12 GLU 152 HB2 -0.09 0.08 -0.02 -0.04 2.09 2.02 1xywA12 GLU 152 HB3 -0.04 -0.04 0.07 -0.04 1.99 1.93 1xywA12 GLU 152 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 1xywA12 GLU 152 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 1xywA12 ASN 153 H -0.30 0.50 -0.15 -0.55 8.53 8.03 1xywA12 ASN 153 HA -0.28 0.14 0.85 -0.75 4.76 4.72 1xywA12 ASN 153 HB2 -0.18 0.19 0.18 -0.04 2.88 3.03 1xywA12 ASN 153 HB3 -0.18 -0.10 0.18 -0.04 2.79 2.65 1xywA12 ASN 153 HD21 -0.24 0.60 0.10 -0.04 7.03 7.45 1xywA12 ASN 153 HD22 -0.26 -0.09 -0.09 -0.04 7.74 7.26 1xywA12 MET 154 H -0.63 0.32 -0.00 -0.55 8.47 7.61 1xywA12 MET 154 HA -0.35 -0.03 0.19 -0.75 4.52 3.58 1xywA12 MET 154 HB2 -0.42 0.00 0.06 -0.04 2.15 1.75 1xywA12 MET 154 HB3 -1.02 0.02 -0.05 -0.04 2.03 0.94 1xywA12 MET 154 HG2 -0.70 0.03 -0.05 -0.04 2.63 1.88 1xywA12 MET 154 HG3 -0.23 0.02 -0.23 -0.04 2.56 2.08 1xywA12 MET 154 HE3 0.05 -0.00 -0.08 -0.04 2.10 2.02 1xywA12 TYR 155 H -0.82 0.13 -0.78 -0.55 8.29 6.27 1xywA12 TYR 155 HA -0.03 0.09 0.32 -0.75 4.56 4.19 1xywA12 TYR 155 HB2 -0.06 0.01 -0.05 -0.04 3.06 2.92 1xywA12 TYR 155 HB3 -0.03 -0.00 0.04 -0.04 2.98 2.95 1xywA12 TYR 155 HD2 -0.05 0.01 -0.04 -0.04 7.15 7.02 1xywA12 TYR 155 HE2 -0.04 0.06 0.03 -0.04 6.85 6.85 1xywA12 ARG 156 H -0.23 0.32 -0.18 -0.55 8.46 7.81 1xywA12 ARG 156 HA 0.03 0.03 0.35 -0.75 4.34 4.00 1xywA12 ARG 156 HB2 -0.49 -0.03 0.01 -0.04 1.90 1.35 1xywA12 ARG 156 HB3 0.05 -0.05 0.05 -0.04 1.80 1.80 1xywA12 ARG 156 HG2 -0.12 0.03 0.14 -0.04 1.67 1.68 1xywA12 ARG 156 HG3 -0.17 -0.03 0.11 -0.04 1.67 1.55 1xywA12 ARG 156 HD2 -0.02 -0.01 0.05 -0.04 3.22 3.19 1xywA12 ARG 156 HD3 -0.04 -0.05 0.05 -0.04 3.22 3.15 1xywA12 TYR 157 H -0.30 0.13 -0.32 -0.55 8.29 7.25 1xywA12 TYR 157 HA 0.12 0.01 0.40 -0.75 4.56 4.33 1xywA12 TYR 157 HB2 0.01 0.17 0.01 -0.04 3.06 3.21 1xywA12 TYR 157 HB3 0.00 -0.00 0.05 -0.04 2.98 2.99 1xywA12 TYR 157 HD2 -0.10 0.08 -0.01 -0.04 7.15 7.08 1xywA12 TYR 157 HE2 -0.24 -0.02 -0.06 -0.04 6.85 6.49 1xywA12 PRO 158 HA -0.24 0.05 0.41 -0.51 4.44 4.16 1xywA12 PRO 158 HB2 -0.15 0.11 -0.00 -0.04 2.28 2.21 1xywA12 PRO 158 HB3 -0.74 0.02 0.09 -0.04 2.02 1.35 1xywA12 PRO 158 HG2 -0.09 0.02 0.05 -0.04 2.03 1.97 1xywA12 PRO 158 HG3 -0.19 0.03 -0.00 -0.04 2.03 1.83 1xywA12 PRO 158 HD2 0.07 0.01 0.20 -0.04 3.68 3.92 1xywA12 PRO 158 HD3 -0.28 0.15 0.18 -0.04 3.65 3.66 1xywA12 ASN 159 H 0.02 0.07 0.18 -0.55 8.53 8.25 1xywA12 ASN 159 HA 0.04 0.20 0.75 -0.75 4.76 5.00 1xywA12 ASN 159 HB2 0.05 -0.02 0.20 -0.04 2.88 3.06 1xywA12 ASN 159 HB3 0.06 0.12 0.08 -0.04 2.79 3.01 1xywA12 ASN 159 HD21 0.05 0.03 -0.00 -0.04 7.03 7.06 1xywA12 ASN 159 HD22 0.05 -0.02 -0.00 -0.04 7.74 7.73 1xywA12 GLN 160 H -0.01 0.03 -0.08 -0.55 8.47 7.86 1xywA12 GLN 160 HA 0.01 0.38 0.61 -0.75 4.36 4.61 1xywA12 GLN 160 HB2 -0.05 -0.06 -0.22 -0.04 2.15 1.78 1xywA12 GLN 160 HB3 0.00 0.15 -0.69 -0.04 2.02 1.44 1xywA12 GLN 160 HG2 -0.01 0.13 -0.21 -0.04 2.40 2.27 1xywA12 GLN 160 HG3 0.01 -0.09 -0.35 -0.04 2.39 1.92 1xywA12 GLN 160 HE21 0.06 0.03 -0.04 -0.04 6.97 6.97 1xywA12 GLN 160 HE22 0.03 0.03 -0.05 -0.04 7.69 7.65 1xywA12 VAL 161 H 0.01 0.17 -0.00 -0.55 8.24 7.86 1xywA12 VAL 161 HA 0.03 0.15 0.69 -0.75 4.13 4.25 1xywA12 VAL 161 HB -0.05 0.03 -0.13 -0.04 2.12 1.93 1xywA12 VAL 161 HG13 -0.03 0.03 -0.22 -0.04 0.97 0.72 1xywA12 VAL 161 HG23 -0.05 -0.00 -0.17 -0.04 0.95 0.68 1xywA12 TYR 162 H 0.24 0.19 0.14 -0.55 8.29 8.31 1xywA12 TYR 162 HA 0.26 0.17 0.75 -0.75 4.56 4.99 1xywA12 TYR 162 HB2 0.17 -0.03 0.11 -0.04 3.06 3.26 1xywA12 TYR 162 HB3 0.29 -0.01 -0.02 -0.04 2.98 3.20 1xywA12 TYR 162 HD2 0.21 0.10 -0.05 -0.04 7.15 7.36 1xywA12 TYR 162 HE2 0.12 0.04 -0.12 -0.04 6.85 6.85 1xywA12 TYR 163 H 0.54 0.60 0.22 -0.55 8.29 9.10 1xywA12 TYR 163 HA 0.19 0.08 0.46 -0.75 4.56 4.54 1xywA12 TYR 163 HB2 0.39 -0.02 0.13 -0.04 3.06 3.52 1xywA12 TYR 163 HB3 0.40 0.06 -0.25 -0.04 2.98 3.15 1xywA12 TYR 163 HD2 0.01 0.01 -0.14 -0.04 7.15 6.98 1xywA12 TYR 163 HE2 -0.19 -0.07 -0.11 -0.04 6.85 6.44 1xywA12 ARG 164 H 0.09 0.16 0.14 -0.55 8.46 8.30 1xywA12 ARG 164 HA -0.13 0.07 0.85 -0.75 4.34 4.38 1xywA12 ARG 164 HB2 -0.18 0.03 0.04 -0.04 1.90 1.74 1xywA12 ARG 164 HB3 -0.16 0.05 0.09 -0.04 1.80 1.74 1xywA12 ARG 164 HG2 -0.22 0.06 0.02 -0.04 1.67 1.49 1xywA12 ARG 164 HG3 -0.45 -0.06 0.01 -0.04 1.67 1.13 1xywA12 ARG 164 HD2 -0.48 0.08 0.04 -0.04 3.22 2.82 1xywA12 ARG 164 HD3 -0.54 0.08 0.00 -0.04 3.22 2.72 1xywA12 PRO 165 HA -0.44 0.11 0.35 -0.51 4.44 3.94 1xywA12 PRO 165 HB2 -0.12 -0.10 0.01 -0.04 2.28 2.04 1xywA12 PRO 165 HB3 -0.17 0.09 0.10 -0.04 2.02 2.00 1xywA12 PRO 165 HG2 -0.08 0.04 0.04 -0.04 2.03 2.00 1xywA12 PRO 165 HG3 -0.09 0.11 0.07 -0.04 2.03 2.07 1xywA12 PRO 165 HD2 -0.10 0.11 0.17 -0.04 3.68 3.82 1xywA12 PRO 165 HD3 -0.11 0.17 0.23 -0.04 3.65 3.90 1xywA12 VAL 166 H -0.22 0.18 0.07 -0.55 8.24 7.72 1xywA12 VAL 166 HA -0.03 0.05 0.18 -0.75 4.13 3.58 1xywA12 VAL 166 HB -0.41 0.03 -0.03 -0.04 2.12 1.67 1xywA12 VAL 166 HG13 -0.68 -0.00 -0.06 -0.04 0.97 0.18 1xywA12 VAL 166 HG23 -0.19 0.04 -0.14 -0.04 0.95 0.62 1xywA12 ASP 167 H -0.08 -0.01 -0.51 -0.55 8.40 7.25 1xywA12 ASP 167 HA -0.04 0.07 0.38 -0.75 4.63 4.29 1xywA12 ASP 167 HB2 -0.06 -0.04 -0.08 -0.04 2.71 2.49 1xywA12 ASP 167 HB3 -0.04 0.05 -0.12 -0.04 2.70 2.55 1xywA12 GLN 168 H -0.04 0.52 -0.41 -0.55 8.47 8.00 1xywA12 GLN 168 HA -0.12 0.16 0.34 -0.75 4.36 3.99 1xywA12 GLN 168 HB2 -0.21 0.04 0.03 -0.04 2.15 1.96 1xywA12 GLN 168 HB3 -0.27 -0.01 0.13 -0.04 2.02 1.83 1xywA12 GLN 168 HG2 -0.09 0.03 -0.05 -0.04 2.40 2.25 1xywA12 GLN 168 HG3 -0.08 -0.02 -0.29 -0.04 2.39 1.95 1xywA12 GLN 168 HE21 -0.05 -0.03 -0.07 -0.04 6.97 6.78 1xywA12 GLN 168 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.61 1xywA12 TYR 169 H 0.03 0.43 -0.52 -0.55 8.29 7.68 1xywA12 TYR 169 HA 0.05 0.10 0.63 -0.75 4.56 4.58 1xywA12 TYR 169 HB2 0.06 0.12 -0.14 -0.04 3.06 3.07 1xywA12 TYR 169 HB3 0.17 -0.24 0.05 -0.04 2.98 2.91 1xywA12 TYR 169 HD2 0.07 0.01 -0.18 -0.04 7.15 7.02 1xywA12 TYR 169 HE2 0.15 0.00 -0.10 -0.04 6.85 6.86 1xywA12 ASN 170 H 0.29 -0.01 0.14 -0.55 8.53 8.41 1xywA12 ASN 170 HA 0.06 0.20 0.44 -0.75 4.76 4.71 1xywA12 ASN 170 HB2 0.06 0.14 -0.01 -0.04 2.88 3.03 1xywA12 ASN 170 HB3 0.08 -0.10 0.07 -0.04 2.79 2.79 1xywA12 ASN 170 HD21 0.03 -0.02 0.03 -0.04 7.03 7.03 1xywA12 ASN 170 HD22 0.03 0.10 0.09 -0.04 7.74 7.92 1xywA12 ASN 171 H 0.11 0.16 0.27 -0.55 8.53 8.53 1xywA12 ASN 171 HA 0.07 0.29 0.66 -0.75 4.76 5.02 1xywA12 ASN 171 HB2 -0.03 -0.21 0.00 -0.04 2.88 2.60 1xywA12 ASN 171 HB3 -0.02 0.03 0.18 -0.04 2.79 2.94 1xywA12 ASN 171 HD21 0.02 -0.10 -0.01 -0.04 7.03 6.89 1xywA12 ASN 171 HD22 0.02 0.11 -0.06 -0.04 7.74 7.76 1xywA12 GLN 172 H -0.11 0.28 0.14 -0.55 8.47 8.24 1xywA12 GLN 172 HA -0.77 0.12 0.40 -0.75 4.36 3.35 1xywA12 GLN 172 HB2 -0.37 0.03 0.08 -0.04 2.15 1.85 1xywA12 GLN 172 HB3 -0.53 0.09 0.11 -0.04 2.02 1.65 1xywA12 GLN 172 HG2 -0.12 0.07 0.05 -0.04 2.40 2.37 1xywA12 GLN 172 HG3 -0.17 -0.10 -0.05 -0.04 2.39 2.03 1xywA12 GLN 172 HE21 -0.22 -0.08 -0.26 -0.04 6.97 6.36 1xywA12 GLN 172 HE22 -0.15 0.07 -0.05 -0.04 7.69 7.52 1xywA12 ASN 173 H -0.14 0.14 -0.25 -0.55 8.53 7.74 1xywA12 ASN 173 HA -0.34 0.10 0.20 -0.75 4.76 3.96 1xywA12 ASN 173 HB2 -0.12 -0.02 0.09 -0.04 2.88 2.79 1xywA12 ASN 173 HB3 -0.15 0.09 -0.06 -0.04 2.79 2.62 1xywA12 ASN 173 HD21 -0.13 -0.07 -0.01 -0.04 7.03 6.78 1xywA12 ASN 173 HD22 -0.11 0.06 0.00 -0.04 7.74 7.66 1xywA12 THR 174 H -0.10 0.09 -0.33 -0.55 8.28 7.40 1xywA12 THR 174 HA -0.01 0.15 0.61 -0.75 4.39 4.39 1xywA12 THR 174 HB 0.05 -0.01 0.09 -0.04 4.32 4.40 1xywA12 THR 174 HG23 0.20 0.00 0.12 -0.04 1.22 1.49 1xywA12 PHE 175 H -0.11 0.15 -0.15 -0.55 8.34 7.68 1xywA12 PHE 175 HA -0.36 0.10 0.40 -0.75 4.62 4.01 1xywA12 PHE 175 HB2 -1.63 0.05 0.05 -0.04 3.15 1.58 1xywA12 PHE 175 HB3 -0.73 -0.02 0.22 -0.04 3.06 2.49 1xywA12 PHE 175 HD2 -0.58 -0.02 0.03 -0.04 7.28 6.66 1xywA12 PHE 175 HE2 -0.35 0.02 -0.23 -0.04 7.38 6.78 1xywA12 PHE 175 HZ -0.41 0.03 -0.01 -0.04 7.32 6.89 1xywA12 VAL 176 H -0.60 0.79 0.06 -0.55 8.24 7.94 1xywA12 VAL 176 HA -1.20 0.02 0.32 -0.75 4.13 2.52 1xywA12 VAL 176 HB -0.42 0.03 0.12 -0.04 2.12 1.80 1xywA12 VAL 176 HG13 -0.23 0.01 -0.05 -0.04 0.97 0.67 1xywA12 VAL 176 HG23 -0.31 0.01 0.01 -0.04 0.95 0.62 1xywA12 HIS 177 H -0.33 0.33 -0.20 -0.55 8.41 7.67 1xywA12 HIS 177 HA -0.13 0.01 0.35 -0.75 4.63 4.11 1xywA12 HIS 177 HB2 -0.07 0.16 0.16 -0.04 3.26 3.47 1xywA12 HIS 177 HB3 -0.05 -0.02 0.07 -0.04 3.20 3.16 1xywA12 HIS 177 HD2 -0.11 -0.06 -0.01 -0.04 6.97 6.75 1xywA12 HIS 177 HE1 -0.04 -0.03 0.02 -0.04 7.75 7.65 1xywA12 ASP 178 H -0.08 0.33 -0.53 -0.55 8.40 7.58 1xywA12 ASP 178 HA 0.07 0.05 0.44 -0.75 4.63 4.43 1xywA12 ASP 178 HB2 0.14 0.10 0.14 -0.04 2.71 3.05 1xywA12 ASP 178 HB3 0.16 0.08 0.16 -0.04 2.70 3.07 1xywA12 CYS 179 H -0.21 0.65 0.11 -0.55 8.50 8.51 1xywA12 CYS 179 HA 0.09 0.15 0.52 -0.75 4.58 4.59 1xywA12 CYS 179 HB2 -0.66 0.03 0.06 -0.04 2.97 2.36 1xywA12 CYS 179 HB3 -0.60 0.06 0.16 -0.04 2.97 2.55 1xywA12 VAL 180 H -0.15 0.66 -0.18 -0.55 8.24 8.02 1xywA12 VAL 180 HA -0.05 -0.02 0.45 -0.75 4.13 3.76 1xywA12 VAL 180 HB -0.05 0.11 0.13 -0.04 2.12 2.27 1xywA12 VAL 180 HG13 -0.05 -0.02 -0.01 -0.04 0.97 0.86 1xywA12 VAL 180 HG23 -0.12 -0.02 -0.06 -0.04 0.95 0.71 1xywA12 ASN 181 H -0.01 0.43 -0.11 -0.55 8.53 8.29 1xywA12 ASN 181 HA 0.01 -0.04 0.33 -0.75 4.76 4.31 1xywA12 ASN 181 HB2 0.03 0.19 0.31 -0.04 2.88 3.37 1xywA12 ASN 181 HB3 0.05 0.00 0.09 -0.04 2.79 2.90 1xywA12 ASN 181 HD21 -0.02 0.06 0.11 -0.04 7.03 7.14 1xywA12 ASN 181 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.68 1xywA12 ILE 182 H 0.09 0.78 0.06 -0.55 8.25 8.63 1xywA12 ILE 182 HA 0.06 -0.03 0.38 -0.75 4.18 3.83 1xywA12 ILE 182 HB 0.22 0.13 0.18 -0.04 1.89 2.38 1xywA12 ILE 182 HG12 0.23 0.13 0.03 -0.04 1.49 1.84 1xywA12 ILE 182 HG13 0.32 -0.01 -0.05 -0.04 1.21 1.43 1xywA12 ILE 182 HG23 0.11 -0.04 -0.11 -0.04 0.93 0.85 1xywA12 ILE 182 HD13 0.08 -0.04 -0.08 -0.04 0.88 0.80 1xywA12 THR 183 H 0.13 0.71 0.02 -0.55 8.28 8.60 1xywA12 THR 183 HA 0.29 -0.05 0.39 -0.75 4.39 4.26 1xywA12 THR 183 HB 0.06 0.09 0.21 -0.04 4.32 4.64 1xywA12 THR 183 HG23 0.06 0.00 0.03 -0.04 1.22 1.27 1xywA12 VAL 184 H 0.06 0.61 -0.09 -0.55 8.24 8.28 1xywA12 VAL 184 HA 0.12 -0.00 0.46 -0.75 4.13 3.95 1xywA12 VAL 184 HB 0.04 0.22 0.18 -0.04 2.12 2.51 1xywA12 VAL 184 HG13 0.04 -0.03 -0.07 -0.04 0.97 0.87 1xywA12 VAL 184 HG23 -0.02 -0.04 0.01 -0.04 0.95 0.86 1xywA12 LYS 185 H 0.07 0.74 0.05 -0.55 8.42 8.73 1xywA12 LYS 185 HA 0.08 -0.07 0.29 -0.75 4.32 3.87 1xywA12 LYS 185 HB2 0.04 0.08 0.17 -0.04 1.87 2.12 1xywA12 LYS 185 HB3 0.04 0.05 0.17 -0.04 1.79 2.01 1xywA12 LYS 185 HG2 0.02 -0.01 -0.09 -0.04 1.46 1.33 1xywA12 LYS 185 HG3 0.04 -0.06 0.06 -0.04 1.46 1.45 1xywA12 LYS 185 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 1xywA12 LYS 185 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1xywA12 LYS 185 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 1xywA12 LYS 185 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 1xywA12 GLN 186 H 0.09 0.81 -0.07 -0.55 8.47 8.75 1xywA12 GLN 186 HA 0.03 -0.01 0.40 -0.75 4.36 4.03 1xywA12 GLN 186 HB2 0.17 0.12 0.07 -0.04 2.15 2.47 1xywA12 GLN 186 HB3 0.07 -0.04 0.02 -0.04 2.02 2.02 1xywA12 GLN 186 HG2 -0.11 0.18 0.05 -0.04 2.40 2.47 1xywA12 GLN 186 HG3 -0.51 -0.09 0.01 -0.04 2.39 1.76 1xywA12 GLN 186 HE21 -0.05 0.06 -0.01 -0.04 6.97 6.93 1xywA12 GLN 186 HE22 -0.08 -0.03 -0.05 -0.04 7.69 7.49 1xywA12 HIS 187 H 0.26 0.47 -0.27 -0.55 8.41 8.33 1xywA12 HIS 187 HA 0.14 0.03 0.64 -0.75 4.63 4.69 1xywA12 HIS 187 HB2 0.17 0.22 0.22 -0.04 3.26 3.84 1xywA12 HIS 187 HB3 0.25 -0.05 0.05 -0.04 3.20 3.41 1xywA12 HIS 187 HD2 0.16 -0.03 -0.04 -0.04 6.97 7.03 1xywA12 HIS 187 HE1 0.12 0.16 -0.16 -0.04 7.75 7.82 1xywA12 THR 188 H 0.21 0.60 -0.03 -0.55 8.28 8.51 1xywA12 THR 188 HA 0.16 0.01 0.59 -0.75 4.39 4.40 1xywA12 THR 188 HB 0.11 0.10 0.17 -0.04 4.32 4.65 1xywA12 THR 188 HG23 0.13 -0.03 -0.04 -0.04 1.22 1.24 1xywA12 VAL 189 H 0.06 0.76 0.06 -0.55 8.24 8.58 1xywA12 VAL 189 HA 0.01 0.00 0.15 -0.75 4.13 3.53 1xywA12 VAL 189 HB 0.00 -0.02 0.14 -0.04 2.12 2.20 1xywA12 VAL 189 HG13 0.02 0.03 0.02 -0.04 0.97 1.00 1xywA12 VAL 189 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 1xywA12 THR 190 H -0.02 0.45 -0.36 -0.55 8.28 7.79 1xywA12 THR 190 HA -0.03 0.09 0.63 -0.75 4.39 4.34 1xywA12 THR 190 HB -0.01 0.11 -0.23 -0.04 4.32 4.15 1xywA12 THR 190 HG23 -0.10 0.01 -0.02 -0.04 1.22 1.06 1xywA12 THR 191 H -0.09 0.49 0.13 -0.55 8.28 8.27 1xywA12 THR 191 HA -0.11 0.07 0.57 -0.75 4.39 4.17 1xywA12 THR 191 HB -0.15 0.21 0.32 -0.04 4.32 4.66 1xywA12 THR 191 HG23 -0.31 -0.02 -0.01 -0.04 1.22 0.84 1xywA12 THR 192 H -0.06 0.37 -0.01 -0.55 8.28 8.04 1xywA12 THR 192 HA -0.07 0.20 0.50 -0.75 4.39 4.27 1xywA12 THR 192 HB -0.02 0.10 0.06 -0.04 4.32 4.42 1xywA12 THR 192 HG23 -0.01 -0.03 -0.19 -0.04 1.22 0.95 1xywA12 THR 193 H -0.04 0.26 -0.69 -0.55 8.28 7.26 1xywA12 THR 193 HA -0.02 0.12 0.78 -0.75 4.39 4.51 1xywA12 THR 193 HB -0.03 0.01 0.05 -0.04 4.32 4.31 1xywA12 THR 193 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.04 1xywA12 LYS 194 H -0.06 0.38 -0.24 -0.55 8.42 7.95 1xywA12 LYS 194 HA -0.03 0.16 0.23 -0.75 4.32 3.92 1xywA12 LYS 194 HB2 -0.04 -0.01 0.08 -0.04 1.87 1.86 1xywA12 LYS 194 HB3 -0.05 0.05 0.08 -0.04 1.79 1.83 1xywA12 LYS 194 HG2 -0.08 0.23 0.21 -0.04 1.46 1.77 1xywA12 LYS 194 HG3 -0.06 -0.03 -0.26 -0.04 1.46 1.07 1xywA12 LYS 194 HD2 -0.05 0.00 0.03 -0.04 1.69 1.63 1xywA12 LYS 194 HD3 -0.08 -0.01 0.07 -0.04 1.68 1.61 1xywA12 LYS 194 HE2 -0.05 -0.00 0.00 -0.04 2.99 2.89 1xywA12 LYS 194 HE3 -0.06 -0.02 -0.05 -0.04 2.99 2.82 1xywA12 GLY 195 H -0.05 0.12 -0.10 -0.55 8.43 7.86 1xywA12 GLY 195 HA2 -0.04 0.03 0.24 -0.51 4.01 3.73 1xywA12 GLY 195 HA3 -0.04 0.12 0.72 -0.51 4.01 4.31 1xywA12 GLU 196 H -0.09 0.16 0.16 -0.55 8.60 8.29 1xywA12 GLU 196 HA -0.09 0.09 0.58 -0.75 4.29 4.11 1xywA12 GLU 196 HB2 -0.18 0.12 0.05 -0.04 2.09 2.04 1xywA12 GLU 196 HB3 -0.24 0.01 0.10 -0.04 1.99 1.82 1xywA12 GLU 196 HG2 -0.09 -0.04 -0.08 -0.04 2.34 2.10 1xywA12 GLU 196 HG3 -0.13 0.02 0.05 -0.04 2.34 2.25 1xywA12 ASN 197 H -0.16 0.24 0.22 -0.55 8.53 8.29 1xywA12 ASN 197 HA -0.09 0.13 0.60 -0.75 4.76 4.64 1xywA12 ASN 197 HB2 -0.00 -0.06 -0.17 -0.04 2.88 2.61 1xywA12 ASN 197 HB3 0.01 0.00 0.06 -0.04 2.79 2.81 1xywA12 ASN 197 HD21 -0.04 -0.08 -0.04 -0.04 7.03 6.83 1xywA12 ASN 197 HD22 -0.03 0.19 -0.10 -0.04 7.74 7.76 1xywA12 PHE 198 H 0.11 0.26 0.16 -0.55 8.34 8.32 1xywA12 PHE 198 HA 0.04 0.15 0.82 -0.75 4.62 4.88 1xywA12 PHE 198 HB2 0.05 0.00 0.03 -0.04 3.15 3.20 1xywA12 PHE 198 HB3 0.07 -0.03 -0.06 -0.04 3.06 3.00 1xywA12 PHE 198 HD2 0.07 -0.05 -0.00 -0.04 7.28 7.25 1xywA12 PHE 198 HE2 0.04 0.03 -0.12 -0.04 7.38 7.29 1xywA12 PHE 198 HZ 0.15 0.18 -0.13 -0.04 7.32 7.48 1xywA12 THR 199 H 0.25 0.15 0.17 -0.55 8.28 8.30 1xywA12 THR 199 HA 0.09 0.21 0.69 -0.75 4.39 4.62 1xywA12 THR 199 HB 0.07 -0.10 0.11 -0.04 4.32 4.36 1xywA12 THR 199 HG23 0.09 0.06 0.02 -0.04 1.22 1.35 1xywA12 GLU 200 H 0.04 0.26 0.17 -0.55 8.60 8.53 1xywA12 GLU 200 HA 0.01 0.13 0.41 -0.75 4.29 4.08 1xywA12 GLU 200 HB2 0.00 -0.01 0.15 -0.04 2.09 2.19 1xywA12 GLU 200 HB3 -0.01 0.05 -0.07 -0.04 1.99 1.92 1xywA12 GLU 200 HG2 0.00 0.06 0.04 -0.04 2.34 2.39 1xywA12 GLU 200 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 1xywA12 THR 201 H 0.00 0.09 -0.20 -0.55 8.28 7.62 1xywA12 THR 201 HA -0.08 0.12 0.49 -0.75 4.39 4.16 1xywA12 THR 201 HB -0.03 -0.03 0.07 -0.04 4.32 4.29 1xywA12 THR 201 HG23 -0.23 0.02 -0.10 -0.04 1.22 0.87 1xywA12 ASP 202 H 0.05 0.08 -0.34 -0.55 8.40 7.65 1xywA12 ASP 202 HA 0.09 0.10 0.42 -0.75 4.63 4.48 1xywA12 ASP 202 HB2 0.18 -0.10 0.17 -0.04 2.71 2.92 1xywA12 ASP 202 HB3 0.10 0.10 0.02 -0.04 2.70 2.88 1xywA12 ILE 203 H -0.04 0.58 -0.07 -0.55 8.25 8.18 1xywA12 ILE 203 HA -0.22 0.06 0.50 -0.75 4.18 3.77 1xywA12 ILE 203 HB -0.03 0.04 0.12 -0.04 1.89 1.98 1xywA12 ILE 203 HG12 0.05 0.02 -0.13 -0.04 1.49 1.39 1xywA12 ILE 203 HG13 0.06 0.01 -0.09 -0.04 1.21 1.14 1xywA12 ILE 203 HG23 -0.03 0.00 -0.08 -0.04 0.93 0.77 1xywA12 ILE 203 HD13 0.04 0.01 -0.03 -0.04 0.88 0.85 1xywA12 LYS 204 H -0.09 0.47 -0.36 -0.55 8.42 7.89 1xywA12 LYS 204 HA -0.08 0.02 0.41 -0.75 4.32 3.92 1xywA12 LYS 204 HB2 -0.10 0.10 0.23 -0.04 1.87 2.06 1xywA12 LYS 204 HB3 -0.08 -0.04 -0.02 -0.04 1.79 1.61 1xywA12 LYS 204 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.36 1xywA12 LYS 204 HG3 -0.05 0.03 0.02 -0.04 1.46 1.43 1xywA12 LYS 204 HD2 -0.03 -0.01 -0.04 -0.04 1.69 1.56 1xywA12 LYS 204 HD3 -0.05 -0.05 -0.11 -0.04 1.68 1.43 1xywA12 LYS 204 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1xywA12 LYS 204 HE3 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1xywA12 MET 205 H -0.23 0.66 0.04 -0.55 8.47 8.39 1xywA12 MET 205 HA -0.33 -0.04 0.50 -0.75 4.52 3.90 1xywA12 MET 205 HB2 -0.17 0.05 0.16 -0.04 2.15 2.15 1xywA12 MET 205 HB3 -0.27 0.02 -0.02 -0.04 2.03 1.72 1xywA12 MET 205 HG2 -0.91 0.01 -0.01 -0.04 2.63 1.68 1xywA12 MET 205 HG3 -1.81 -0.08 0.01 -0.04 2.56 0.64 1xywA12 MET 205 HE3 -0.41 -0.00 -0.05 -0.04 2.10 1.60 1xywA12 MET 206 H -0.35 0.64 -0.24 -0.55 8.47 7.97 1xywA12 MET 206 HA -0.61 0.05 0.52 -0.75 4.52 3.73 1xywA12 MET 206 HB2 -0.29 0.06 0.11 -0.04 2.15 1.98 1xywA12 MET 206 HB3 -0.21 0.03 0.17 -0.04 2.03 1.98 1xywA12 MET 206 HG2 -0.10 -0.05 -0.11 -0.04 2.63 2.33 1xywA12 MET 206 HG3 -0.13 -0.00 0.08 -0.04 2.56 2.47 1xywA12 MET 206 HE3 -0.12 0.01 -0.01 -0.04 2.10 1.94 1xywA12 GLU 207 H -0.15 0.77 0.06 -0.55 8.60 8.74 1xywA12 GLU 207 HA -0.08 -0.03 0.30 -0.75 4.29 3.73 1xywA12 GLU 207 HB2 -0.08 0.09 0.17 -0.04 2.09 2.23 1xywA12 GLU 207 HB3 -0.06 -0.07 0.06 -0.04 1.99 1.88 1xywA12 GLU 207 HG2 -0.05 -0.04 0.02 -0.04 2.34 2.23 1xywA12 GLU 207 HG3 -0.07 0.10 0.10 -0.04 2.34 2.43 1xywA12 ARG 208 H -0.08 0.57 -0.37 -0.55 8.46 8.03 1xywA12 ARG 208 HA -0.06 0.02 0.64 -0.75 4.34 4.18 1xywA12 ARG 208 HB2 0.14 0.15 0.18 -0.04 1.90 2.33 1xywA12 ARG 208 HB3 0.01 -0.08 -0.05 -0.04 1.80 1.64 1xywA12 ARG 208 HG2 0.02 0.12 -0.02 -0.04 1.67 1.75 1xywA12 ARG 208 HG3 0.20 -0.08 -0.04 -0.04 1.67 1.70 1xywA12 ARG 208 HD2 -0.06 -0.03 0.05 -0.04 3.22 3.15 1xywA12 ARG 208 HD3 -0.03 0.00 -0.04 -0.04 3.22 3.12 1xywA12 VAL 209 H -0.09 0.71 0.08 -0.55 8.24 8.39 1xywA12 VAL 209 HA -0.10 -0.02 0.51 -0.75 4.13 3.77 1xywA12 VAL 209 HB -0.06 0.05 0.17 -0.04 2.12 2.24 1xywA12 VAL 209 HG13 -0.12 0.03 0.06 -0.04 0.97 0.91 1xywA12 VAL 209 HG23 0.07 0.01 0.04 -0.04 0.95 1.02 1xywA12 VAL 210 H -0.11 0.82 -0.06 -0.55 8.24 8.34 1xywA12 VAL 210 HA -0.06 0.02 0.34 -0.75 4.13 3.68 1xywA12 VAL 210 HB -0.08 0.02 0.04 -0.04 2.12 2.07 1xywA12 VAL 210 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 1xywA12 VAL 210 HG23 -0.06 0.02 0.00 -0.04 0.95 0.87 1xywA12 GLU 211 H -0.09 0.52 -0.29 -0.55 8.60 8.20 1xywA12 GLU 211 HA -0.13 -0.06 0.36 -0.75 4.29 3.70 1xywA12 GLU 211 HB2 -0.08 0.07 0.19 -0.04 2.09 2.22 1xywA12 GLU 211 HB3 -0.09 0.17 0.25 -0.04 1.99 2.28 1xywA12 GLU 211 HG2 -0.09 -0.01 -0.18 -0.04 2.34 2.02 1xywA12 GLU 211 HG3 -0.10 -0.10 0.02 -0.04 2.34 2.12 1xywA12 GLN 212 H -0.09 0.53 -0.25 -0.55 8.47 8.11 1xywA12 GLN 212 HA -0.07 -0.04 0.34 -0.75 4.36 3.84 1xywA12 GLN 212 HB2 -0.08 0.18 0.18 -0.04 2.15 2.39 1xywA12 GLN 212 HB3 -0.07 -0.07 0.02 -0.04 2.02 1.85 1xywA12 GLN 212 HG2 -0.13 0.16 0.08 -0.04 2.40 2.48 1xywA12 GLN 212 HG3 -0.16 -0.02 -0.02 -0.04 2.39 2.14 1xywA12 GLN 212 HE21 -0.10 -0.00 -0.04 -0.04 6.97 6.78 1xywA12 GLN 212 HE22 -0.10 -0.03 -0.02 -0.04 7.69 7.51 1xywA12 MET 213 H -0.05 0.73 -0.01 -0.55 8.47 8.59 1xywA12 MET 213 HA -0.01 -0.03 0.41 -0.75 4.52 4.13 1xywA12 MET 213 HB2 -0.03 0.11 0.08 -0.04 2.15 2.27 1xywA12 MET 213 HB3 -0.01 -0.04 -0.11 -0.04 2.03 1.83 1xywA12 MET 213 HG2 -0.00 -0.12 0.01 -0.04 2.63 2.47 1xywA12 MET 213 HG3 -0.02 0.20 0.06 -0.04 2.56 2.76 1xywA12 MET 213 HE3 -0.00 0.06 -0.22 -0.04 2.10 1.89 1xywA12 CYS 214 H -0.06 0.81 -0.10 -0.55 8.50 8.60 1xywA12 CYS 214 HA 0.02 -0.03 0.34 -0.75 4.58 4.15 1xywA12 CYS 214 HB2 -0.19 0.17 0.15 -0.04 2.97 3.06 1xywA12 CYS 214 HB3 -0.46 -0.12 -0.02 -0.04 2.97 2.34 1xywA12 ILE 215 H -0.02 0.60 -0.15 -0.55 8.25 8.13 1xywA12 ILE 215 HA 0.12 -0.08 0.36 -0.75 4.18 3.83 1xywA12 ILE 215 HB -0.02 0.19 0.20 -0.04 1.89 2.21 1xywA12 ILE 215 HG12 -0.07 -0.12 0.04 -0.04 1.49 1.29 1xywA12 ILE 215 HG13 -0.09 0.09 0.12 -0.04 1.21 1.30 1xywA12 ILE 215 HG23 -0.01 -0.03 -0.07 -0.04 0.93 0.79 1xywA12 ILE 215 HD13 -0.08 -0.02 -0.05 -0.04 0.88 0.70 1xywA12 THR 216 H 0.01 0.70 -0.02 -0.55 8.28 8.42 1xywA12 THR 216 HA 0.02 -0.02 0.39 -0.75 4.39 4.03 1xywA12 THR 216 HB 0.00 0.11 0.15 -0.04 4.32 4.54 1xywA12 THR 216 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1xywA12 GLN 217 H 0.02 0.65 -0.20 -0.55 8.47 8.40 1xywA12 GLN 217 HA 0.04 0.04 0.61 -0.75 4.36 4.29 1xywA12 GLN 217 HB2 -0.04 0.25 0.13 -0.04 2.15 2.44 1xywA12 GLN 217 HB3 -0.06 -0.05 -0.03 -0.04 2.02 1.84 1xywA12 GLN 217 HG2 0.03 0.02 0.03 -0.04 2.40 2.44 1xywA12 GLN 217 HG3 0.02 0.02 -0.01 -0.04 2.39 2.38 1xywA12 GLN 217 HE21 0.17 -0.05 -0.02 -0.04 6.97 7.03 1xywA12 GLN 217 HE22 0.17 -0.00 0.00 -0.04 7.69 7.83 1xywA12 TYR 218 H 0.06 0.73 0.06 -0.55 8.29 8.59 1xywA12 TYR 218 HA -0.09 -0.04 0.33 -0.75 4.56 4.00 1xywA12 TYR 218 HB2 -1.00 0.03 0.10 -0.04 3.06 2.15 1xywA12 TYR 218 HB3 -0.14 0.13 0.17 -0.04 2.98 3.10 1xywA12 TYR 218 HD2 -0.82 0.08 -0.16 -0.04 7.15 6.20 1xywA12 TYR 218 HE2 -0.28 0.02 -0.11 -0.04 6.85 6.45 1xywA12 GLN 219 H 0.13 0.64 -0.20 -0.55 8.47 8.49 1xywA12 GLN 219 HA 0.05 -0.03 0.43 -0.75 4.36 4.06 1xywA12 GLN 219 HB2 0.05 0.24 0.10 -0.04 2.15 2.49 1xywA12 GLN 219 HB3 0.03 -0.03 -0.06 -0.04 2.02 1.92 1xywA12 GLN 219 HG2 0.04 -0.07 0.03 -0.04 2.40 2.36 1xywA12 GLN 219 HG3 0.08 0.05 0.04 -0.04 2.39 2.53 1xywA12 GLN 219 HE21 0.02 -0.05 -0.07 -0.04 6.97 6.83 1xywA12 GLN 219 HE22 0.00 -0.02 -0.07 -0.04 7.69 7.57 1xywA12 ARG 220 H 0.02 0.42 -0.32 -0.55 8.46 8.03 1xywA12 ARG 220 HA 0.01 0.02 0.42 -0.75 4.34 4.03 1xywA12 ARG 220 HB2 0.03 0.01 0.20 -0.04 1.90 2.09 1xywA12 ARG 220 HB3 0.02 -0.04 0.09 -0.04 1.80 1.83 1xywA12 ARG 220 HG2 0.03 0.28 0.33 -0.04 1.67 2.26 1xywA12 ARG 220 HG3 0.03 -0.06 0.11 -0.04 1.67 1.71 1xywA12 ARG 220 HD2 0.02 -0.01 0.04 -0.04 3.22 3.23 1xywA12 ARG 220 HD3 0.02 -0.04 0.05 -0.04 3.22 3.20 1xywA12 GLU 221 H -0.02 0.42 -0.01 -0.55 8.60 8.44 1xywA12 GLU 221 HA -0.03 0.07 0.32 -0.75 4.29 3.90 1xywA12 GLU 221 HB2 -0.14 0.06 0.11 -0.04 2.09 2.09 1xywA12 GLU 221 HB3 -0.14 -0.08 0.05 -0.04 1.99 1.78 1xywA12 GLU 221 HG2 -0.08 -0.01 0.01 -0.04 2.34 2.21 1xywA12 GLU 221 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.27 1xywA12 SER 222 H -0.20 0.61 -0.20 -0.55 8.46 8.12 1xywA12 SER 222 HA -0.19 -0.01 0.45 -0.75 4.49 3.99 1xywA12 SER 222 HB2 -0.38 0.02 0.04 -0.04 3.95 3.60 1xywA12 SER 222 HB3 -0.06 0.15 0.19 -0.04 3.93 4.16 1xywA12 GLU 223 H -0.00 0.67 -0.08 -0.55 8.60 8.64 1xywA12 GLU 223 HA 0.10 0.01 0.68 -0.75 4.29 4.32 1xywA12 GLU 223 HB2 0.02 0.14 0.19 -0.04 2.09 2.41 1xywA12 GLU 223 HB3 0.04 -0.10 0.12 -0.04 1.99 2.01 1xywA12 GLU 223 HG2 0.01 -0.06 0.03 -0.04 2.34 2.27 1xywA12 GLU 223 HG3 0.01 0.20 0.09 -0.04 2.34 2.60 1xywA12 ALA 224 H 0.03 0.58 -0.02 -0.55 8.40 8.44 1xywA12 ALA 224 HA 0.03 0.05 0.44 -0.75 4.34 4.10 1xywA12 ALA 224 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1xywA12 TYR 225 H 0.16 0.32 -0.39 -0.55 8.29 7.84 1xywA12 TYR 225 HA -0.02 0.06 0.66 -0.75 4.56 4.51 1xywA12 TYR 225 HB2 -0.05 -0.11 0.07 -0.04 3.06 2.93 1xywA12 TYR 225 HB3 -0.04 0.12 0.19 -0.04 2.98 3.21 1xywA12 TYR 225 HD2 0.04 0.11 0.01 -0.04 7.15 7.27 1xywA12 TYR 225 HE2 0.11 -0.03 -0.03 -0.04 6.85 6.85 1xywA12 TYR 226 H 0.16 0.15 -0.41 -0.55 8.29 7.64 1xywA12 TYR 226 HA -0.44 0.12 0.38 -0.75 4.56 3.87 1xywA12 TYR 226 HB2 0.09 0.08 0.09 -0.04 3.06 3.28 1xywA12 TYR 226 HB3 -0.01 -0.07 0.25 -0.04 2.98 3.11 1xywA12 TYR 226 HD2 -0.03 -0.06 -0.07 -0.04 7.15 6.94 1xywA12 TYR 226 HE2 -0.00 -0.03 -0.01 -0.04 6.85 6.76 1xywA12 GLN 227 H 0.15 0.50 0.22 -0.55 8.47 8.80 1xywA12 GLN 227 HA 0.07 -0.14 0.36 -0.75 4.36 3.89 1xywA12 GLN 227 HB2 -0.01 -0.01 0.04 -0.04 2.15 2.12 1xywA12 GLN 227 HB3 0.02 -0.02 0.05 -0.04 2.02 2.03 1xywA12 GLN 227 HG2 0.00 -0.04 -0.24 -0.04 2.40 2.09 1xywA12 GLN 227 HG3 -0.07 0.13 -0.59 -0.04 2.39 1.82 1xywA12 GLN 227 HE21 -0.05 0.03 -0.09 -0.04 6.97 6.82 1xywA12 GLN 227 HE22 -0.02 -0.09 -0.01 -0.04 7.69 7.53 1xywA12 ARG 228 H 0.14 0.00 -0.01 -0.55 8.46 8.03 1xywA12 ARG 228 HA -0.13 0.21 0.47 -0.75 4.34 4.14 1xywA12 ARG 228 HB2 0.19 -0.05 0.11 -0.04 1.90 2.11 1xywA12 ARG 228 HB3 0.05 -0.09 0.02 -0.04 1.80 1.74 1xywA12 ARG 228 HG2 -0.18 0.08 0.03 -0.04 1.67 1.55 1xywA12 ARG 228 HG3 0.08 -0.04 0.02 -0.04 1.67 1.69 1xywA12 ARG 228 HD2 -0.06 0.07 0.11 -0.04 3.22 3.30 1xywA12 ARG 228 HD3 -0.07 0.00 0.03 -0.04 3.22 3.15 1xywA12 GLY 229 H 0.03 -0.05 -0.10 -0.55 8.43 7.76 1xywA12 GLY 229 HA2 -0.01 0.08 0.17 -0.51 4.01 3.75 1xywA12 GLY 229 HA3 -0.01 0.15 0.58 -0.51 4.01 4.23 1xywA12 ALA 230 H 0.02 0.05 0.08 -0.55 8.40 8.00 1xywA12 ALA 230 HA 0.02 0.02 0.27 -0.75 4.34 3.89 1xywA12 ALA 230 HB3 0.02 0.03 0.14 -0.04 1.41 1.56 1xywA12 SER 231 H 0.01 0.05 0.06 -0.55 8.46 8.03 1xywA12 SER 231 HA 0.00 0.19 0.16 -0.75 4.49 4.09 1xywA12 SER 231 HB2 0.01 0.09 -0.10 -0.04 3.95 3.90 1xywA12 SER 231 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89