============================================================================= 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 5 0.840 11.657 -6.826 -1.505 -99.200 -91.000 HIS 17 0.900 -12.249 12.206 0.459 -99.200 -91.000 PHE 18 1.000 -12.163 6.239 -4.405 -99.200 -91.000 TYR 22 0.840 -20.290 1.182 -9.189 -99.200 -91.000 TYR 26 0.840 -15.870 -1.411 -7.965 -99.200 -91.000 TYR 27 0.840 -11.103 2.949 0.093 -99.200 -91.000 HIS 32 0.900 -10.512 -9.515 3.874 -99.200 -91.000 TYR 34 0.840 -9.668 -2.241 -3.030 -99.200 -91.000 TYR 39 0.840 4.715 -8.367 0.584 -99.200 -91.000 TYR 40 0.840 8.155 -0.705 5.059 -99.200 -91.000 TYR 46 0.840 15.848 2.165 -1.313 -99.200 -91.000 PHE 52 1.000 9.302 5.177 1.228 -99.200 -91.000 HIS 54 0.900 7.745 3.897 -9.448 -99.200 -91.000 HIS 64 0.900 -4.143 -7.666 -2.605 -99.200 -91.000 PHE 75 1.000 -7.560 -6.757 -7.099 -99.200 -91.000 TYR 95 0.840 10.108 9.304 4.337 -99.200 -91.000 TYR 102 0.840 17.595 9.346 8.308 -99.200 -91.000 TYR 103 0.840 14.666 15.263 7.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dwzA12 GLY 124 H -0.04 0.16 0.08 -0.55 8.43 8.09 1dwzA12 GLY 124 HA2 -0.03 0.01 0.14 -0.51 4.01 3.62 1dwzA12 GLY 124 HA3 0.00 -0.00 0.16 -0.51 4.01 3.66 1dwzA12 LEU 125 H -0.05 0.20 0.04 -0.55 8.37 8.02 1dwzA12 LEU 125 HA 0.05 0.21 0.76 -0.75 4.35 4.62 1dwzA12 LEU 125 HB2 -0.26 0.01 0.05 -0.04 1.64 1.40 1dwzA12 LEU 125 HB3 -0.39 -0.00 0.19 -0.04 1.64 1.39 1dwzA12 LEU 125 HG -0.56 0.16 -0.14 -0.04 1.64 1.06 1dwzA12 LEU 125 HD13 -0.30 -0.02 -0.14 -0.04 0.93 0.43 1dwzA12 LEU 125 HD23 -1.29 -0.00 -0.02 -0.04 0.89 -0.46 1dwzA12 GLY 126 H 0.07 0.20 -0.22 -0.55 8.43 7.94 1dwzA12 GLY 126 HA2 0.04 0.04 0.35 -0.51 4.01 3.93 1dwzA12 GLY 126 HA3 0.05 0.10 0.32 -0.51 4.01 3.98 1dwzA12 GLY 127 H 0.14 0.46 0.25 -0.55 8.43 8.74 1dwzA12 GLY 127 HA2 0.03 0.10 0.56 -0.51 4.01 4.18 1dwzA12 GLY 127 HA3 0.04 0.03 0.25 -0.51 4.01 3.82 1dwzA12 TYR 128 H 0.39 0.09 0.03 -0.55 8.29 8.25 1dwzA12 TYR 128 HA -0.04 0.10 0.57 -0.75 4.56 4.43 1dwzA12 TYR 128 HB2 0.10 -0.00 0.07 -0.04 3.06 3.19 1dwzA12 TYR 128 HB3 0.11 0.05 -0.09 -0.04 2.98 3.01 1dwzA12 TYR 128 HD2 0.03 -0.05 -0.18 -0.04 7.15 6.91 1dwzA12 TYR 128 HE2 -0.01 0.06 -0.03 -0.04 6.85 6.82 1dwzA12 MET 129 H -0.02 0.66 0.34 -0.55 8.47 8.90 1dwzA12 MET 129 HA -0.02 0.09 0.69 -0.75 4.52 4.53 1dwzA12 MET 129 HB2 -0.40 0.00 0.08 -0.04 2.15 1.79 1dwzA12 MET 129 HB3 -0.39 -0.04 -0.09 -0.04 2.03 1.47 1dwzA12 MET 129 HG2 -0.19 -0.07 0.00 -0.04 2.63 2.33 1dwzA12 MET 129 HG3 -0.10 0.03 0.00 -0.04 2.56 2.45 1dwzA12 MET 129 HE3 -0.14 -0.01 0.11 -0.04 2.10 2.01 1dwzA12 LEU 130 H 0.06 0.25 0.06 -0.55 8.37 8.20 1dwzA12 LEU 130 HA -0.02 0.14 0.82 -0.75 4.35 4.53 1dwzA12 LEU 130 HB2 -0.12 -0.03 0.01 -0.04 1.64 1.46 1dwzA12 LEU 130 HB3 -0.02 -0.02 0.11 -0.04 1.64 1.67 1dwzA12 LEU 130 HG -0.16 0.14 -0.37 -0.04 1.64 1.21 1dwzA12 LEU 130 HD13 -0.88 -0.00 -0.38 -0.04 0.93 -0.37 1dwzA12 LEU 130 HD23 -0.14 -0.02 -0.08 -0.04 0.89 0.61 1dwzA12 GLY 131 H 0.18 0.76 0.25 -0.55 8.43 9.06 1dwzA12 GLY 131 HA2 0.15 -0.01 0.33 -0.51 4.01 3.96 1dwzA12 GLY 131 HA3 0.20 -0.04 0.51 -0.51 4.01 4.17 1dwzA12 SER 132 H 0.06 0.04 0.14 -0.55 8.46 8.15 1dwzA12 SER 132 HA 0.01 0.04 0.42 -0.75 4.49 4.21 1dwzA12 SER 132 HB2 0.03 0.04 -0.02 -0.04 3.95 3.95 1dwzA12 SER 132 HB3 0.02 -0.01 0.11 -0.04 3.93 4.00 1dwzA12 ALA 133 H 0.01 0.03 0.13 -0.55 8.40 8.02 1dwzA12 ALA 133 HA 0.00 0.19 0.37 -0.75 4.34 4.14 1dwzA12 ALA 133 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 1dwzA12 MET 134 H 0.01 0.61 0.39 -0.55 8.47 8.93 1dwzA12 MET 134 HA 0.01 0.03 0.56 -0.75 4.52 4.37 1dwzA12 MET 134 HB2 0.01 0.08 0.15 -0.04 2.15 2.35 1dwzA12 MET 134 HB3 0.01 -0.13 0.16 -0.04 2.03 2.03 1dwzA12 MET 134 HG2 -0.01 0.23 0.01 -0.04 2.63 2.83 1dwzA12 MET 134 HG3 -0.02 -0.12 -0.04 -0.04 2.56 2.35 1dwzA12 MET 134 HE3 -0.02 -0.03 0.03 -0.04 2.10 2.04 1dwzA12 SER 135 H 0.02 0.04 0.13 -0.55 8.46 8.10 1dwzA12 SER 135 HA 0.02 0.17 0.70 -0.75 4.49 4.63 1dwzA12 SER 135 HB2 0.02 0.02 0.08 -0.04 3.95 4.02 1dwzA12 SER 135 HB3 0.02 -0.01 -0.03 -0.04 3.93 3.88 1dwzA12 ARG 136 H 0.04 0.17 -0.02 -0.55 8.46 8.10 1dwzA12 ARG 136 HA 0.08 0.19 0.72 -0.75 4.34 4.57 1dwzA12 ARG 136 HB2 0.03 -0.07 0.11 -0.04 1.90 1.93 1dwzA12 ARG 136 HB3 0.02 0.04 0.02 -0.04 1.80 1.84 1dwzA12 ARG 136 HG2 0.03 0.10 -0.47 -0.04 1.67 1.29 1dwzA12 ARG 136 HG3 0.01 -0.04 -0.12 -0.04 1.67 1.47 1dwzA12 ARG 136 HD2 -0.03 -0.10 -0.06 -0.04 3.22 2.99 1dwzA12 ARG 136 HD3 0.06 0.02 -0.01 -0.04 3.22 3.25 1dwzA12 PRO 137 HA 0.07 0.08 0.52 -0.51 4.44 4.60 1dwzA12 PRO 137 HB2 0.01 0.00 -0.15 -0.04 2.28 2.10 1dwzA12 PRO 137 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 1dwzA12 PRO 137 HG2 0.09 -0.01 -0.03 -0.04 2.03 2.03 1dwzA12 PRO 137 HG3 0.03 0.06 -0.03 -0.04 2.03 2.05 1dwzA12 PRO 137 HD2 0.17 0.13 0.16 -0.04 3.68 4.10 1dwzA12 PRO 137 HD3 0.07 0.19 -0.05 -0.04 3.65 3.81 1dwzA12 LEU 138 H 0.07 0.14 0.03 -0.55 8.37 8.07 1dwzA12 LEU 138 HA 0.33 0.18 0.70 -0.75 4.35 4.81 1dwzA12 LEU 138 HB2 0.12 0.04 0.06 -0.04 1.64 1.81 1dwzA12 LEU 138 HB3 0.11 -0.04 0.19 -0.04 1.64 1.86 1dwzA12 LEU 138 HG 0.21 0.08 -0.15 -0.04 1.64 1.74 1dwzA12 LEU 138 HD13 0.19 0.01 -0.01 -0.04 0.93 1.08 1dwzA12 LEU 138 HD23 0.14 -0.02 -0.02 -0.04 0.89 0.95 1dwzA12 ILE 139 H -0.05 0.32 -0.05 -0.55 8.25 7.93 1dwzA12 ILE 139 HA -0.54 0.08 0.65 -0.75 4.18 3.61 1dwzA12 ILE 139 HB -0.95 0.02 0.01 -0.04 1.89 0.93 1dwzA12 ILE 139 HG12 -0.25 -0.02 -0.16 -0.04 1.49 1.03 1dwzA12 ILE 139 HG13 -0.16 0.09 -0.16 -0.04 1.21 0.93 1dwzA12 ILE 139 HG23 -0.70 0.02 -0.00 -0.04 0.93 0.21 1dwzA12 ILE 139 HD13 -0.19 0.00 -0.12 -0.04 0.88 0.54 1dwzA12 HIS 140 H -0.98 0.20 0.16 -0.55 8.41 7.25 1dwzA12 HIS 140 HA 0.02 0.11 0.70 -0.75 4.63 4.71 1dwzA12 HIS 140 HB2 -0.03 -0.06 -0.06 -0.04 3.26 3.06 1dwzA12 HIS 140 HB3 0.01 0.07 -0.04 -0.04 3.20 3.19 1dwzA12 HIS 140 HD2 -0.02 0.11 -0.07 -0.04 6.97 6.94 1dwzA12 HIS 140 HE1 -0.07 0.01 -0.02 -0.04 7.75 7.63 1dwzA12 PHE 141 H 0.29 -0.02 0.07 -0.55 8.34 8.13 1dwzA12 PHE 141 HA 0.00 0.24 0.71 -0.75 4.62 4.81 1dwzA12 PHE 141 HB2 0.04 -0.10 -0.02 -0.04 3.15 3.04 1dwzA12 PHE 141 HB3 0.00 0.01 -0.05 -0.04 3.06 2.98 1dwzA12 PHE 141 HD2 -0.01 -0.05 -0.17 -0.04 7.28 7.00 1dwzA12 PHE 141 HE2 -0.17 0.09 -0.13 -0.04 7.38 7.12 1dwzA12 PHE 141 HZ -0.38 0.06 -0.12 -0.04 7.32 6.84 1dwzA12 GLY 142 H 0.23 0.02 0.00 -0.55 8.43 8.14 1dwzA12 GLY 142 HA2 0.09 0.21 0.74 -0.51 4.01 4.54 1dwzA12 GLY 142 HA3 0.08 0.08 0.31 -0.51 4.01 3.97 1dwzA12 SER 143 H 0.12 0.18 -0.03 -0.55 8.46 8.19 1dwzA12 SER 143 HA 0.08 0.17 0.69 -0.75 4.49 4.68 1dwzA12 SER 143 HB2 0.08 -0.01 0.14 -0.04 3.95 4.13 1dwzA12 SER 143 HB3 0.11 -0.03 0.06 -0.04 3.93 4.02 1dwzA12 ASP 144 H 0.09 0.29 0.20 -0.55 8.40 8.43 1dwzA12 ASP 144 HA 0.12 0.08 0.13 -0.75 4.63 4.20 1dwzA12 ASP 144 HB2 0.06 0.04 -0.01 -0.04 2.71 2.76 1dwzA12 ASP 144 HB3 0.06 0.07 0.12 -0.04 2.70 2.91 1dwzA12 TYR 145 H 0.21 0.03 -0.54 -0.55 8.29 7.44 1dwzA12 TYR 145 HA 0.04 0.19 0.67 -0.75 4.56 4.71 1dwzA12 TYR 145 HB2 0.04 0.04 0.06 -0.04 3.06 3.16 1dwzA12 TYR 145 HB3 0.06 -0.08 0.09 -0.04 2.98 3.01 1dwzA12 TYR 145 HD2 0.05 -0.05 -0.07 -0.04 7.15 7.04 1dwzA12 TYR 145 HE2 -0.20 0.04 -0.04 -0.04 6.85 6.61 1dwzA12 GLU 146 H 0.11 0.17 0.02 -0.55 8.60 8.35 1dwzA12 GLU 146 HA -0.09 0.07 0.24 -0.75 4.29 3.75 1dwzA12 GLU 146 HB2 -0.12 0.03 0.10 -0.04 2.09 2.06 1dwzA12 GLU 146 HB3 -0.95 0.08 -0.05 -0.04 1.99 1.02 1dwzA12 GLU 146 HG2 -0.35 0.04 -0.01 -0.04 2.34 1.97 1dwzA12 GLU 146 HG3 -0.19 -0.06 0.03 -0.04 2.34 2.08 1dwzA12 ASP 147 H 0.12 0.24 -0.41 -0.55 8.40 7.80 1dwzA12 ASP 147 HA 0.39 0.10 0.37 -0.75 4.63 4.73 1dwzA12 ASP 147 HB2 0.21 -0.07 -0.08 -0.04 2.71 2.74 1dwzA12 ASP 147 HB3 0.17 0.17 -0.02 -0.04 2.70 2.98 1dwzA12 ARG 148 H 0.18 0.38 -0.23 -0.55 8.46 8.24 1dwzA12 ARG 148 HA 0.14 0.02 0.65 -0.75 4.34 4.40 1dwzA12 ARG 148 HB2 0.12 0.12 0.18 -0.04 1.90 2.28 1dwzA12 ARG 148 HB3 0.07 -0.02 -0.04 -0.04 1.80 1.78 1dwzA12 ARG 148 HG2 0.06 -0.01 0.04 -0.04 1.67 1.72 1dwzA12 ARG 148 HG3 0.08 0.01 0.06 -0.04 1.67 1.79 1dwzA12 ARG 148 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1dwzA12 ARG 148 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 1dwzA12 TYR 149 H 0.28 0.54 -0.09 -0.55 8.29 8.46 1dwzA12 TYR 149 HA 0.12 0.05 0.34 -0.75 4.56 4.31 1dwzA12 TYR 149 HB2 0.04 -0.01 -0.12 -0.04 3.06 2.93 1dwzA12 TYR 149 HB3 -0.10 0.03 -0.05 -0.04 2.98 2.82 1dwzA12 TYR 149 HD2 -0.28 0.00 -0.01 -0.04 7.15 6.82 1dwzA12 TYR 149 HE2 -0.09 0.02 -0.02 -0.04 6.85 6.71 1dwzA12 TYR 150 H 0.26 0.33 -0.60 -0.55 8.29 7.73 1dwzA12 TYR 150 HA 0.38 0.12 0.69 -0.75 4.56 5.00 1dwzA12 TYR 150 HB2 0.09 -0.06 0.00 -0.04 3.06 3.05 1dwzA12 TYR 150 HB3 0.29 0.14 0.19 -0.04 2.98 3.57 1dwzA12 TYR 150 HD2 0.30 0.00 -0.01 -0.04 7.15 7.41 1dwzA12 TYR 150 HE2 0.16 0.02 0.09 -0.04 6.85 7.08 1dwzA12 ARG 151 H 0.27 0.66 0.28 -0.55 8.46 9.11 1dwzA12 ARG 151 HA -0.03 0.05 0.11 -0.75 4.34 3.72 1dwzA12 ARG 151 HB2 0.13 -0.02 0.08 -0.04 1.90 2.05 1dwzA12 ARG 151 HB3 0.23 0.17 0.19 -0.04 1.80 2.35 1dwzA12 ARG 151 HG2 0.11 -0.05 -0.05 -0.04 1.67 1.64 1dwzA12 ARG 151 HG3 0.09 -0.07 0.10 -0.04 1.67 1.75 1dwzA12 ARG 151 HD2 0.04 0.04 -0.34 -0.04 3.22 2.91 1dwzA12 ARG 151 HD3 0.06 -0.02 -0.06 -0.04 3.22 3.17 1dwzA12 GLU 152 H 0.06 0.59 -0.00 -0.55 8.60 8.71 1dwzA12 GLU 152 HA 0.00 0.06 0.57 -0.75 4.29 4.16 1dwzA12 GLU 152 HB2 0.03 0.13 -0.01 -0.04 2.09 2.20 1dwzA12 GLU 152 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.95 1dwzA12 GLU 152 HG2 0.04 -0.08 0.06 -0.04 2.34 2.32 1dwzA12 GLU 152 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 1dwzA12 ASN 153 H -0.03 0.40 -0.41 -0.55 8.53 7.95 1dwzA12 ASN 153 HA -0.07 0.11 0.51 -0.75 4.76 4.55 1dwzA12 ASN 153 HB2 -0.00 0.29 -0.01 -0.04 2.88 3.11 1dwzA12 ASN 153 HB3 -0.08 -0.06 0.11 -0.04 2.79 2.71 1dwzA12 ASN 153 HD21 -0.01 0.12 -0.53 -0.04 7.03 6.57 1dwzA12 ASN 153 HD22 -0.01 -0.05 -0.17 -0.04 7.74 7.47 1dwzA12 MET 154 H -0.16 0.24 -0.25 -0.55 8.47 7.76 1dwzA12 MET 154 HA -0.27 0.04 0.33 -0.75 4.52 3.87 1dwzA12 MET 154 HB2 -0.08 -0.05 0.01 -0.04 2.15 2.00 1dwzA12 MET 154 HB3 -0.07 0.01 -0.07 -0.04 2.03 1.85 1dwzA12 MET 154 HG2 -0.19 0.13 -0.00 -0.04 2.63 2.53 1dwzA12 MET 154 HG3 -0.09 -0.01 0.01 -0.04 2.56 2.42 1dwzA12 MET 154 HE3 0.03 0.04 -0.11 -0.04 2.10 2.02 1dwzA12 HIS 155 H 0.01 0.11 -0.28 -0.55 8.41 7.70 1dwzA12 HIS 155 HA -0.04 0.08 0.35 -0.75 4.63 4.26 1dwzA12 HIS 155 HB2 -0.04 -0.03 0.07 -0.04 3.26 3.22 1dwzA12 HIS 155 HB3 -0.05 0.01 0.01 -0.04 3.20 3.13 1dwzA12 HIS 155 HD2 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1dwzA12 HIS 155 HE1 0.02 -0.02 0.00 -0.04 7.75 7.70 1dwzA12 ARG 156 H -0.20 0.49 -0.32 -0.55 8.46 7.88 1dwzA12 ARG 156 HA -0.07 0.02 0.41 -0.75 4.34 3.94 1dwzA12 ARG 156 HB2 -0.33 0.07 0.04 -0.04 1.90 1.64 1dwzA12 ARG 156 HB3 0.01 -0.07 0.17 -0.04 1.80 1.87 1dwzA12 ARG 156 HG2 -0.09 -0.06 -0.00 -0.04 1.67 1.48 1dwzA12 ARG 156 HG3 -0.12 0.03 0.10 -0.04 1.67 1.64 1dwzA12 ARG 156 HD2 -0.07 -0.00 0.03 -0.04 3.22 3.14 1dwzA12 ARG 156 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 1dwzA12 TYR 157 H -0.11 0.50 -0.44 -0.55 8.29 7.68 1dwzA12 TYR 157 HA 0.08 0.10 0.81 -0.75 4.56 4.81 1dwzA12 TYR 157 HB2 0.02 0.10 0.04 -0.04 3.06 3.17 1dwzA12 TYR 157 HB3 -0.02 -0.05 0.08 -0.04 2.98 2.95 1dwzA12 TYR 157 HD2 0.12 0.07 -0.06 -0.04 7.15 7.25 1dwzA12 TYR 157 HE2 0.23 -0.06 -0.02 -0.04 6.85 6.96 1dwzA12 PRO 158 HA -0.18 0.09 0.31 -0.51 4.44 4.16 1dwzA12 PRO 158 HB2 -0.14 0.00 -0.08 -0.04 2.28 2.03 1dwzA12 PRO 158 HB3 -0.47 0.06 0.07 -0.04 2.02 1.63 1dwzA12 PRO 158 HG2 -0.16 -0.03 0.03 -0.04 2.03 1.82 1dwzA12 PRO 158 HG3 -0.34 0.05 -0.00 -0.04 2.03 1.69 1dwzA12 PRO 158 HD2 -0.11 0.04 0.18 -0.04 3.68 3.76 1dwzA12 PRO 158 HD3 -0.61 0.16 0.20 -0.04 3.65 3.36 1dwzA12 ASN 159 H -0.01 0.16 0.15 -0.55 8.53 8.28 1dwzA12 ASN 159 HA 0.00 0.19 0.67 -0.75 4.76 4.87 1dwzA12 ASN 159 HB2 0.02 0.01 0.16 -0.04 2.88 3.03 1dwzA12 ASN 159 HB3 0.04 0.12 -0.03 -0.04 2.79 2.87 1dwzA12 ASN 159 HD21 0.03 0.07 0.03 -0.04 7.03 7.12 1dwzA12 ASN 159 HD22 0.05 -0.02 0.00 -0.04 7.74 7.73 1dwzA12 GLN 160 H -0.05 0.18 -0.31 -0.55 8.47 7.74 1dwzA12 GLN 160 HA -0.05 0.22 0.58 -0.75 4.36 4.36 1dwzA12 GLN 160 HB2 -0.12 -0.08 0.05 -0.04 2.15 1.95 1dwzA12 GLN 160 HB3 -0.15 0.20 -0.05 -0.04 2.02 1.98 1dwzA12 GLN 160 HG2 -0.03 0.05 -0.25 -0.04 2.40 2.13 1dwzA12 GLN 160 HG3 -0.01 -0.13 -0.48 -0.04 2.39 1.72 1dwzA12 GLN 160 HE21 -0.04 0.09 -0.07 -0.04 6.97 6.91 1dwzA12 GLN 160 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.58 1dwzA12 VAL 161 H -0.06 0.20 0.03 -0.55 8.24 7.86 1dwzA12 VAL 161 HA -0.02 0.10 0.64 -0.75 4.13 4.10 1dwzA12 VAL 161 HB -0.03 0.03 -0.04 -0.04 2.12 2.04 1dwzA12 VAL 161 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.82 1dwzA12 VAL 161 HG23 -0.17 0.00 -0.01 -0.04 0.95 0.72 1dwzA12 TYR 162 H 0.19 0.16 0.18 -0.55 8.29 8.27 1dwzA12 TYR 162 HA 0.18 0.09 0.69 -0.75 4.56 4.77 1dwzA12 TYR 162 HB2 0.02 -0.04 0.12 -0.04 3.06 3.12 1dwzA12 TYR 162 HB3 -0.02 0.01 -0.06 -0.04 2.98 2.88 1dwzA12 TYR 162 HD2 0.00 -0.01 -0.02 -0.04 7.15 7.08 1dwzA12 TYR 162 HE2 0.02 0.02 -0.03 -0.04 6.85 6.81 1dwzA12 TYR 163 H 0.37 0.72 0.20 -0.55 8.29 9.02 1dwzA12 TYR 163 HA 0.23 0.11 0.68 -0.75 4.56 4.83 1dwzA12 TYR 163 HB2 0.22 -0.04 0.16 -0.04 3.06 3.36 1dwzA12 TYR 163 HB3 0.18 -0.01 -0.37 -0.04 2.98 2.74 1dwzA12 TYR 163 HD2 0.09 0.13 -0.02 -0.04 7.15 7.31 1dwzA12 TYR 163 HE2 0.02 -0.06 -0.11 -0.04 6.85 6.66 1dwzA12 ARG 164 H 0.16 0.26 0.21 -0.55 8.46 8.54 1dwzA12 ARG 164 HA -0.30 0.10 0.49 -0.75 4.34 3.88 1dwzA12 ARG 164 HB2 -0.33 -0.06 0.05 -0.04 1.90 1.52 1dwzA12 ARG 164 HB3 -0.26 0.13 0.06 -0.04 1.80 1.70 1dwzA12 ARG 164 HG2 -0.29 0.03 0.05 -0.04 1.67 1.43 1dwzA12 ARG 164 HG3 -0.26 0.05 0.28 -0.04 1.67 1.70 1dwzA12 ARG 164 HD2 -0.81 -0.02 -0.11 -0.04 3.22 2.25 1dwzA12 ARG 164 HD3 -0.48 -0.08 -0.25 -0.04 3.22 2.37 1dwzA12 PRO 165 HA -0.04 0.09 0.31 -0.51 4.44 4.28 1dwzA12 PRO 165 HB2 -0.05 -0.16 0.11 -0.04 2.28 2.14 1dwzA12 PRO 165 HB3 -0.10 0.07 0.09 -0.04 2.02 2.04 1dwzA12 PRO 165 HG2 -0.08 0.15 0.05 -0.04 2.03 2.11 1dwzA12 PRO 165 HG3 -0.10 0.07 0.08 -0.04 2.03 2.04 1dwzA12 PRO 165 HD2 -0.17 0.15 0.21 -0.04 3.68 3.83 1dwzA12 PRO 165 HD3 -0.24 0.14 0.18 -0.04 3.65 3.69 1dwzA12 VAL 166 H -0.06 0.12 0.14 -0.55 8.24 7.88 1dwzA12 VAL 166 HA -0.18 0.19 0.27 -0.75 4.13 3.66 1dwzA12 VAL 166 HB -0.15 -0.01 0.05 -0.04 2.12 1.98 1dwzA12 VAL 166 HG13 -0.67 -0.00 -0.08 -0.04 0.97 0.18 1dwzA12 VAL 166 HG23 -0.04 0.01 0.08 -0.04 0.95 0.96 1dwzA12 ASP 167 H -0.06 0.00 -0.29 -0.55 8.40 7.51 1dwzA12 ASP 167 HA -0.01 0.04 0.40 -0.75 4.63 4.31 1dwzA12 ASP 167 HB2 -0.00 -0.01 0.07 -0.04 2.71 2.74 1dwzA12 ASP 167 HB3 -0.02 0.02 0.07 -0.04 2.70 2.73 1dwzA12 GLN 168 H 0.01 0.16 0.16 -0.55 8.47 8.26 1dwzA12 GLN 168 HA 0.03 0.00 0.38 -0.75 4.36 4.01 1dwzA12 GLN 168 HB2 0.01 -0.04 -0.12 -0.04 2.15 1.95 1dwzA12 GLN 168 HB3 0.02 0.16 0.26 -0.04 2.02 2.42 1dwzA12 GLN 168 HG2 0.06 -0.01 0.01 -0.04 2.40 2.41 1dwzA12 GLN 168 HG3 0.02 -0.03 0.06 -0.04 2.39 2.40 1dwzA12 GLN 168 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.92 1dwzA12 GLN 168 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 1dwzA12 TYR 169 H 0.06 0.30 -1.09 -0.55 8.29 7.01 1dwzA12 TYR 169 HA -0.05 0.14 0.47 -0.75 4.56 4.37 1dwzA12 TYR 169 HB2 -0.06 -0.01 -0.18 -0.04 3.06 2.77 1dwzA12 TYR 169 HB3 -0.08 0.26 0.01 -0.04 2.98 3.13 1dwzA12 TYR 169 HD2 -0.01 0.04 -0.06 -0.04 7.15 7.08 1dwzA12 TYR 169 HE2 0.07 -0.05 -0.07 -0.04 6.85 6.75 1dwzA12 SER 170 H -0.09 0.18 -0.15 -0.55 8.46 7.84 1dwzA12 SER 170 HA -0.23 0.03 0.66 -0.75 4.49 4.18 1dwzA12 SER 170 HB2 -0.27 0.04 0.10 -0.04 3.95 3.78 1dwzA12 SER 170 HB3 -0.08 -0.01 0.16 -0.04 3.93 3.96 1dwzA12 ASN 171 H -0.24 0.37 0.37 -0.55 8.53 8.48 1dwzA12 ASN 171 HA -0.11 0.13 0.39 -0.75 4.76 4.42 1dwzA12 ASN 171 HB2 -0.08 -0.01 -0.03 -0.04 2.88 2.72 1dwzA12 ASN 171 HB3 -0.09 -0.29 0.11 -0.04 2.79 2.48 1dwzA12 ASN 171 HD21 -0.14 -0.10 0.06 -0.04 7.03 6.81 1dwzA12 ASN 171 HD22 -0.25 0.05 -0.03 -0.04 7.74 7.47 1dwzA12 GLN 172 H -0.03 0.03 0.08 -0.55 8.47 8.01 1dwzA12 GLN 172 HA 0.04 0.27 0.63 -0.75 4.36 4.54 1dwzA12 GLN 172 HB2 0.06 0.12 0.06 -0.04 2.15 2.36 1dwzA12 GLN 172 HB3 0.04 -0.10 0.22 -0.04 2.02 2.13 1dwzA12 GLN 172 HG2 0.04 -0.04 -0.09 -0.04 2.40 2.27 1dwzA12 GLN 172 HG3 0.22 0.05 0.06 -0.04 2.39 2.68 1dwzA12 GLN 172 HE21 0.09 -0.02 -0.01 -0.04 6.97 6.99 1dwzA12 GLN 172 HE22 0.11 0.05 0.00 -0.04 7.69 7.81 1dwzA12 ASN 173 H -0.03 0.22 0.19 -0.55 8.53 8.36 1dwzA12 ASN 173 HA -0.14 0.10 0.08 -0.75 4.76 4.05 1dwzA12 ASN 173 HB2 -0.05 0.04 0.16 -0.04 2.88 2.99 1dwzA12 ASN 173 HB3 -0.08 0.06 0.04 -0.04 2.79 2.77 1dwzA12 ASN 173 HD21 -0.04 -0.00 0.03 -0.04 7.03 6.98 1dwzA12 ASN 173 HD22 -0.05 0.05 0.02 -0.04 7.74 7.72 1dwzA12 ASN 174 H -0.05 0.00 -0.19 -0.55 8.53 7.75 1dwzA12 ASN 174 HA 0.01 0.11 0.46 -0.75 4.76 4.59 1dwzA12 ASN 174 HB2 -0.05 -0.01 0.09 -0.04 2.88 2.87 1dwzA12 ASN 174 HB3 -0.05 0.00 0.03 -0.04 2.79 2.73 1dwzA12 ASN 174 HD21 0.07 0.05 -0.01 -0.04 7.03 7.10 1dwzA12 ASN 174 HD22 0.01 -0.04 0.03 -0.04 7.74 7.71 1dwzA12 PHE 175 H 0.12 0.12 -0.19 -0.55 8.34 7.84 1dwzA12 PHE 175 HA 0.26 0.08 0.34 -0.75 4.62 4.54 1dwzA12 PHE 175 HB2 0.27 0.07 0.08 -0.04 3.15 3.52 1dwzA12 PHE 175 HB3 0.11 0.01 0.05 -0.04 3.06 3.19 1dwzA12 PHE 175 HD2 -0.06 -0.05 -0.15 -0.04 7.28 6.98 1dwzA12 PHE 175 HE2 -0.30 -0.02 -0.01 -0.04 7.38 7.01 1dwzA12 PHE 175 HZ 0.09 0.01 -0.15 -0.04 7.32 7.23 1dwzA12 VAL 176 H -0.87 0.45 -0.21 -0.55 8.24 7.06 1dwzA12 VAL 176 HA -0.60 0.05 0.44 -0.75 4.13 3.26 1dwzA12 VAL 176 HB -0.31 0.03 0.09 -0.04 2.12 1.88 1dwzA12 VAL 176 HG13 -0.16 0.00 -0.04 -0.04 0.97 0.73 1dwzA12 VAL 176 HG23 -0.76 0.03 -0.05 -0.04 0.95 0.14 1dwzA12 HIS 177 H -0.04 0.64 -0.03 -0.55 8.41 8.44 1dwzA12 HIS 177 HA -0.07 -0.03 0.39 -0.75 4.63 4.16 1dwzA12 HIS 177 HB2 -0.07 -0.01 0.17 -0.04 3.26 3.31 1dwzA12 HIS 177 HB3 -0.05 0.13 0.23 -0.04 3.20 3.47 1dwzA12 HIS 177 HD2 -0.04 -0.02 0.05 -0.04 6.97 6.91 1dwzA12 HIS 177 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.68 1dwzA12 ASP 178 H 0.07 0.48 -0.25 -0.55 8.40 8.15 1dwzA12 ASP 178 HA -0.02 0.01 0.61 -0.75 4.63 4.47 1dwzA12 ASP 178 HB2 0.15 0.07 0.09 -0.04 2.71 2.99 1dwzA12 ASP 178 HB3 0.16 0.07 0.08 -0.04 2.70 2.98 1dwzA12 CYS 179 H 0.02 0.52 -0.07 -0.55 8.50 8.42 1dwzA12 CYS 179 HA 0.15 0.23 0.64 -0.75 4.58 4.84 1dwzA12 CYS 179 HB2 0.13 -0.00 0.08 -0.04 2.97 3.14 1dwzA12 CYS 179 HB3 -0.02 0.14 0.27 -0.04 2.97 3.32 1dwzA12 VAL 180 H -0.05 0.74 0.04 -0.55 8.24 8.42 1dwzA12 VAL 180 HA -0.03 0.01 0.24 -0.75 4.13 3.59 1dwzA12 VAL 180 HB -0.07 0.05 0.16 -0.04 2.12 2.22 1dwzA12 VAL 180 HG13 -0.06 -0.01 -0.05 -0.04 0.97 0.81 1dwzA12 VAL 180 HG23 -0.06 0.01 -0.00 -0.04 0.95 0.86 1dwzA12 ASN 181 H -0.11 0.46 -0.14 -0.55 8.53 8.20 1dwzA12 ASN 181 HA -0.09 -0.01 0.34 -0.75 4.76 4.25 1dwzA12 ASN 181 HB2 -0.26 0.07 0.19 -0.04 2.88 2.84 1dwzA12 ASN 181 HB3 -0.13 0.06 0.20 -0.04 2.79 2.89 1dwzA12 ASN 181 HD21 -0.16 0.03 0.02 -0.04 7.03 6.88 1dwzA12 ASN 181 HD22 -0.07 -0.03 -0.01 -0.04 7.74 7.59 1dwzA12 ILE 182 H -0.01 0.49 -0.13 -0.55 8.25 8.04 1dwzA12 ILE 182 HA -0.06 -0.03 0.41 -0.75 4.18 3.74 1dwzA12 ILE 182 HB 0.06 0.25 0.24 -0.04 1.89 2.40 1dwzA12 ILE 182 HG12 0.02 -0.00 0.14 -0.04 1.49 1.61 1dwzA12 ILE 182 HG13 0.14 0.00 0.04 -0.04 1.21 1.36 1dwzA12 ILE 182 HG23 -0.22 -0.03 -0.07 -0.04 0.93 0.56 1dwzA12 ILE 182 HD13 -0.06 -0.03 0.01 -0.04 0.88 0.76 1dwzA12 THR 183 H 0.05 0.73 -0.06 -0.55 8.28 8.46 1dwzA12 THR 183 HA 0.28 -0.00 0.45 -0.75 4.39 4.36 1dwzA12 THR 183 HB 0.04 0.06 0.17 -0.04 4.32 4.55 1dwzA12 THR 183 HG23 0.05 0.02 0.01 -0.04 1.22 1.25 1dwzA12 VAL 184 H 0.00 0.70 0.01 -0.55 8.24 8.41 1dwzA12 VAL 184 HA 0.04 0.03 0.42 -0.75 4.13 3.88 1dwzA12 VAL 184 HB -0.04 0.13 0.16 -0.04 2.12 2.32 1dwzA12 VAL 184 HG13 -0.09 -0.02 -0.03 -0.04 0.97 0.79 1dwzA12 VAL 184 HG23 -0.07 -0.03 0.03 -0.04 0.95 0.84 1dwzA12 LYS 185 H -0.01 0.57 -0.15 -0.55 8.42 8.29 1dwzA12 LYS 185 HA 0.00 -0.02 0.51 -0.75 4.32 4.06 1dwzA12 LYS 185 HB2 -0.03 -0.01 0.13 -0.04 1.87 1.92 1dwzA12 LYS 185 HB3 -0.05 0.15 0.27 -0.04 1.79 2.12 1dwzA12 LYS 185 HG2 -0.07 0.01 -0.19 -0.04 1.46 1.18 1dwzA12 LYS 185 HG3 -0.03 -0.06 -0.01 -0.04 1.46 1.32 1dwzA12 LYS 185 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 1dwzA12 LYS 185 HD3 -0.07 0.02 0.00 -0.04 1.68 1.59 1dwzA12 LYS 185 HE2 -0.10 0.01 -0.03 -0.04 2.99 2.82 1dwzA12 LYS 185 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.84 1dwzA12 GLU 186 H -0.03 0.78 0.09 -0.55 8.60 8.90 1dwzA12 GLU 186 HA -0.05 -0.03 0.47 -0.75 4.29 3.92 1dwzA12 GLU 186 HB2 -0.11 0.12 0.16 -0.04 2.09 2.23 1dwzA12 GLU 186 HB3 -0.12 -0.05 0.10 -0.04 1.99 1.88 1dwzA12 GLU 186 HG2 -0.20 -0.07 0.04 -0.04 2.34 2.06 1dwzA12 GLU 186 HG3 -0.39 0.10 0.08 -0.04 2.34 2.09 1dwzA12 HIS 187 H 0.17 0.50 -0.38 -0.55 8.41 8.16 1dwzA12 HIS 187 HA 0.11 0.01 0.61 -0.75 4.63 4.60 1dwzA12 HIS 187 HB2 0.10 0.08 0.13 -0.04 3.26 3.53 1dwzA12 HIS 187 HB3 0.05 0.06 0.15 -0.04 3.20 3.42 1dwzA12 HIS 187 HD2 0.06 -0.04 -0.00 -0.04 6.97 6.94 1dwzA12 HIS 187 HE1 0.08 0.05 -0.19 -0.04 7.75 7.65 1dwzA12 THR 188 H 0.09 0.48 -0.04 -0.55 8.28 8.27 1dwzA12 THR 188 HA 0.17 0.03 0.61 -0.75 4.39 4.45 1dwzA12 THR 188 HB 0.08 -0.06 0.06 -0.04 4.32 4.35 1dwzA12 THR 188 HG23 0.12 0.02 0.04 -0.04 1.22 1.37 1dwzA12 VAL 189 H 0.02 0.47 -0.06 -0.55 8.24 8.12 1dwzA12 VAL 189 HA -0.01 -0.01 0.31 -0.75 4.13 3.66 1dwzA12 VAL 189 HB -0.01 0.16 0.19 -0.04 2.12 2.41 1dwzA12 VAL 189 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1dwzA12 VAL 189 HG23 -0.02 0.04 0.05 -0.04 0.95 0.98 1dwzA12 THR 190 H 0.01 0.55 -0.09 -0.55 8.28 8.20 1dwzA12 THR 190 HA -0.01 0.01 0.41 -0.75 4.39 4.05 1dwzA12 THR 190 HB 0.05 0.07 0.15 -0.04 4.32 4.55 1dwzA12 THR 190 HG23 -0.00 0.03 0.03 -0.04 1.22 1.23 1dwzA12 THR 191 H -0.12 0.53 -0.21 -0.55 8.28 7.93 1dwzA12 THR 191 HA -0.16 0.02 0.43 -0.75 4.39 3.93 1dwzA12 THR 191 HB -0.14 0.31 0.22 -0.04 4.32 4.67 1dwzA12 THR 191 HG23 -0.30 -0.03 -0.24 -0.04 1.22 0.61 1dwzA12 THR 192 H -0.05 0.79 -0.02 -0.55 8.28 8.46 1dwzA12 THR 192 HA -0.06 0.05 0.48 -0.75 4.39 4.11 1dwzA12 THR 192 HB -0.02 -0.05 0.08 -0.04 4.32 4.29 1dwzA12 THR 192 HG23 -0.01 0.01 0.02 -0.04 1.22 1.21 1dwzA12 THR 193 H -0.04 0.55 -0.18 -0.55 8.28 8.07 1dwzA12 THR 193 HA -0.02 -0.02 0.44 -0.75 4.39 4.04 1dwzA12 THR 193 HB -0.02 0.18 0.18 -0.04 4.32 4.61 1dwzA12 THR 193 HG23 -0.01 -0.03 -0.00 -0.04 1.22 1.13 1dwzA12 LYS 194 H -0.06 0.39 -0.27 -0.55 8.42 7.93 1dwzA12 LYS 194 HA -0.03 0.07 0.65 -0.75 4.32 4.25 1dwzA12 LYS 194 HB2 -0.08 0.05 0.09 -0.04 1.87 1.88 1dwzA12 LYS 194 HB3 -0.05 -0.06 0.11 -0.04 1.79 1.74 1dwzA12 LYS 194 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.28 1dwzA12 LYS 194 HG3 -0.05 0.21 0.03 -0.04 1.46 1.61 1dwzA12 LYS 194 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 1dwzA12 LYS 194 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 1dwzA12 LYS 194 HE2 -0.02 0.03 0.03 -0.04 2.99 2.98 1dwzA12 LYS 194 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1dwzA12 GLY 195 H -0.06 0.24 -0.42 -0.55 8.43 7.64 1dwzA12 GLY 195 HA2 -0.04 -0.02 0.50 -0.51 4.01 3.94 1dwzA12 GLY 195 HA3 -0.05 0.04 0.37 -0.51 4.01 3.86 1dwzA12 GLU 196 H -0.12 0.42 0.06 -0.55 8.60 8.42 1dwzA12 GLU 196 HA -0.13 0.13 0.75 -0.75 4.29 4.29 1dwzA12 GLU 196 HB2 -0.28 -0.04 0.01 -0.04 2.09 1.74 1dwzA12 GLU 196 HB3 -0.31 -0.02 0.14 -0.04 1.99 1.76 1dwzA12 GLU 196 HG2 -0.13 0.02 -0.25 -0.04 2.34 1.95 1dwzA12 GLU 196 HG3 -0.17 -0.02 -0.02 -0.04 2.34 2.09 1dwzA12 ASN 197 H -0.24 0.20 0.17 -0.55 8.53 8.11 1dwzA12 ASN 197 HA -0.14 0.14 0.75 -0.75 4.76 4.75 1dwzA12 ASN 197 HB2 -0.02 0.00 0.10 -0.04 2.88 2.92 1dwzA12 ASN 197 HB3 -0.06 0.06 -0.15 -0.04 2.79 2.59 1dwzA12 ASN 197 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.90 1dwzA12 ASN 197 HD22 -0.05 0.05 -0.05 -0.04 7.74 7.64 1dwzA12 PHE 198 H 0.06 0.26 0.21 -0.55 8.34 8.32 1dwzA12 PHE 198 HA 0.06 0.13 0.67 -0.75 4.62 4.72 1dwzA12 PHE 198 HB2 0.02 0.01 -0.00 -0.04 3.15 3.14 1dwzA12 PHE 198 HB3 0.02 -0.06 0.11 -0.04 3.06 3.10 1dwzA12 PHE 198 HD2 0.09 -0.09 0.01 -0.04 7.28 7.25 1dwzA12 PHE 198 HE2 0.13 0.09 -0.04 -0.04 7.38 7.52 1dwzA12 PHE 198 HZ 0.23 0.20 0.07 -0.04 7.32 7.78 1dwzA12 THR 199 H 0.18 0.04 0.15 -0.55 8.28 8.10 1dwzA12 THR 199 HA 0.05 0.27 0.74 -0.75 4.39 4.70 1dwzA12 THR 199 HB -0.01 -0.09 0.23 -0.04 4.32 4.40 1dwzA12 THR 199 HG23 0.08 0.06 -0.08 -0.04 1.22 1.24 1dwzA12 GLU 200 H -0.02 0.17 0.19 -0.55 8.60 8.40 1dwzA12 GLU 200 HA -0.03 0.21 0.76 -0.75 4.29 4.47 1dwzA12 GLU 200 HB2 -0.02 0.07 0.16 -0.04 2.09 2.26 1dwzA12 GLU 200 HB3 -0.04 -0.01 0.08 -0.04 1.99 1.98 1dwzA12 GLU 200 HG2 -0.04 -0.05 0.05 -0.04 2.34 2.27 1dwzA12 GLU 200 HG3 -0.02 0.07 0.07 -0.04 2.34 2.42 1dwzA12 THR 201 H -0.08 0.11 0.07 -0.55 8.28 7.83 1dwzA12 THR 201 HA -0.12 0.11 0.37 -0.75 4.39 4.01 1dwzA12 THR 201 HB -0.27 -0.00 0.07 -0.04 4.32 4.08 1dwzA12 THR 201 HG23 -0.28 0.03 -0.05 -0.04 1.22 0.88 1dwzA12 ASP 202 H -0.13 -0.03 -0.35 -0.55 8.40 7.35 1dwzA12 ASP 202 HA -0.25 0.13 0.33 -0.75 4.63 4.09 1dwzA12 ASP 202 HB2 0.03 -0.05 0.13 -0.04 2.71 2.78 1dwzA12 ASP 202 HB3 -0.05 0.20 0.05 -0.04 2.70 2.85 1dwzA12 ILE 203 H -0.13 0.18 -0.44 -0.55 8.25 7.31 1dwzA12 ILE 203 HA -0.22 0.09 0.53 -0.75 4.18 3.82 1dwzA12 ILE 203 HB -0.08 0.06 0.13 -0.04 1.89 1.95 1dwzA12 ILE 203 HG12 -0.07 0.10 0.28 -0.04 1.49 1.77 1dwzA12 ILE 203 HG13 -0.05 -0.03 0.09 -0.04 1.21 1.18 1dwzA12 ILE 203 HG23 -0.09 -0.01 -0.01 -0.04 0.93 0.78 1dwzA12 ILE 203 HD13 -0.12 -0.01 -0.02 -0.04 0.88 0.69 1dwzA12 LYS 204 H -0.11 0.47 -0.06 -0.55 8.42 8.17 1dwzA12 LYS 204 HA -0.07 0.03 0.32 -0.75 4.32 3.84 1dwzA12 LYS 204 HB2 -0.07 0.01 0.15 -0.04 1.87 1.91 1dwzA12 LYS 204 HB3 -0.03 0.00 -0.01 -0.04 1.79 1.71 1dwzA12 LYS 204 HG2 -0.04 -0.02 -0.01 -0.04 1.46 1.36 1dwzA12 LYS 204 HG3 -0.04 0.01 0.03 -0.04 1.46 1.42 1dwzA12 LYS 204 HD2 -0.06 -0.06 -0.02 -0.04 1.69 1.51 1dwzA12 LYS 204 HD3 -0.05 -0.03 -0.07 -0.04 1.68 1.49 1dwzA12 LYS 204 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1dwzA12 LYS 204 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 1dwzA12 MET 205 H -0.14 0.58 -0.18 -0.55 8.47 8.18 1dwzA12 MET 205 HA 0.07 0.05 0.58 -0.75 4.52 4.47 1dwzA12 MET 205 HB2 0.15 -0.01 -0.00 -0.04 2.15 2.24 1dwzA12 MET 205 HB3 -0.08 -0.02 0.02 -0.04 2.03 1.91 1dwzA12 MET 205 HG2 -0.35 0.06 0.15 -0.04 2.63 2.44 1dwzA12 MET 205 HG3 -0.51 0.07 -0.15 -0.04 2.56 1.92 1dwzA12 MET 205 HE3 -0.11 -0.04 -0.30 -0.04 2.10 1.61 1dwzA12 MET 206 H -0.32 0.52 -0.10 -0.55 8.47 8.03 1dwzA12 MET 206 HA -0.26 0.04 0.53 -0.75 4.52 4.07 1dwzA12 MET 206 HB2 -0.30 0.09 0.26 -0.04 2.15 2.17 1dwzA12 MET 206 HB3 -0.20 -0.07 0.04 -0.04 2.03 1.76 1dwzA12 MET 206 HG2 -0.32 -0.03 0.12 -0.04 2.63 2.35 1dwzA12 MET 206 HG3 -0.79 0.06 0.11 -0.04 2.56 1.89 1dwzA12 MET 206 HE3 -1.06 -0.04 -0.10 -0.04 2.10 0.86 1dwzA12 GLU 207 H -0.13 0.73 -0.13 -0.55 8.60 8.52 1dwzA12 GLU 207 HA -0.08 -0.03 0.29 -0.75 4.29 3.71 1dwzA12 GLU 207 HB2 -0.08 0.18 0.14 -0.04 2.09 2.29 1dwzA12 GLU 207 HB3 -0.06 -0.06 -0.02 -0.04 1.99 1.81 1dwzA12 GLU 207 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.20 1dwzA12 GLU 207 HG3 -0.08 0.06 -0.07 -0.04 2.34 2.21 1dwzA12 ARG 208 H -0.09 0.33 -0.45 -0.55 8.46 7.69 1dwzA12 ARG 208 HA -0.09 -0.02 0.31 -0.75 4.34 3.79 1dwzA12 ARG 208 HB2 -0.15 0.16 0.16 -0.04 1.90 2.02 1dwzA12 ARG 208 HB3 -0.18 -0.05 0.01 -0.04 1.80 1.54 1dwzA12 ARG 208 HG2 -0.13 -0.07 0.05 -0.04 1.67 1.48 1dwzA12 ARG 208 HG3 -0.10 0.23 0.16 -0.04 1.67 1.92 1dwzA12 ARG 208 HD2 -0.39 0.01 0.02 -0.04 3.22 2.82 1dwzA12 ARG 208 HD3 -0.30 -0.04 0.02 -0.04 3.22 2.86 1dwzA12 VAL 209 H -0.05 0.37 -0.05 -0.55 8.24 7.96 1dwzA12 VAL 209 HA -0.00 -0.01 0.37 -0.75 4.13 3.73 1dwzA12 VAL 209 HB 0.07 0.10 -0.04 -0.04 2.12 2.21 1dwzA12 VAL 209 HG13 0.20 -0.01 0.04 -0.04 0.97 1.16 1dwzA12 VAL 209 HG23 0.14 0.04 0.13 -0.04 0.95 1.22 1dwzA12 VAL 210 H -0.04 0.68 -0.10 -0.55 8.24 8.22 1dwzA12 VAL 210 HA -0.03 0.06 0.25 -0.75 4.13 3.65 1dwzA12 VAL 210 HB -0.06 0.03 0.07 -0.04 2.12 2.12 1dwzA12 VAL 210 HG13 -0.03 -0.03 -0.09 -0.04 0.97 0.78 1dwzA12 VAL 210 HG23 -0.07 0.03 0.02 -0.04 0.95 0.90 1dwzA12 GLU 211 H -0.06 0.70 -0.06 -0.55 8.60 8.63 1dwzA12 GLU 211 HA -0.08 -0.03 0.41 -0.75 4.29 3.83 1dwzA12 GLU 211 HB2 -0.08 -0.12 0.07 -0.04 2.09 1.92 1dwzA12 GLU 211 HB3 -0.06 0.12 0.16 -0.04 1.99 2.17 1dwzA12 GLU 211 HG2 -0.06 0.21 0.17 -0.04 2.34 2.62 1dwzA12 GLU 211 HG3 -0.05 -0.06 -0.14 -0.04 2.34 2.04 1dwzA12 GLN 212 H -0.05 0.65 -0.06 -0.55 8.47 8.47 1dwzA12 GLN 212 HA -0.02 -0.06 0.37 -0.75 4.36 3.89 1dwzA12 GLN 212 HB2 -0.04 0.16 0.16 -0.04 2.15 2.40 1dwzA12 GLN 212 HB3 -0.03 -0.07 -0.02 -0.04 2.02 1.86 1dwzA12 GLN 212 HG2 -0.07 0.01 0.10 -0.04 2.40 2.40 1dwzA12 GLN 212 HG3 -0.09 -0.06 -0.05 -0.04 2.39 2.15 1dwzA12 GLN 212 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.85 1dwzA12 GLN 212 HE22 -0.05 -0.02 -0.01 -0.04 7.69 7.57 1dwzA12 MET 213 H -0.02 0.74 -0.14 -0.55 8.47 8.50 1dwzA12 MET 213 HA -0.01 -0.00 0.54 -0.75 4.52 4.29 1dwzA12 MET 213 HB2 -0.03 0.13 0.14 -0.04 2.15 2.35 1dwzA12 MET 213 HB3 -0.03 -0.07 0.02 -0.04 2.03 1.91 1dwzA12 MET 213 HG2 0.01 -0.11 0.02 -0.04 2.63 2.50 1dwzA12 MET 213 HG3 0.01 0.20 0.06 -0.04 2.56 2.78 1dwzA12 MET 213 HE3 0.01 0.02 -0.12 -0.04 2.10 1.98 1dwzA12 CYS 214 H -0.04 0.58 -0.04 -0.55 8.50 8.45 1dwzA12 CYS 214 HA -0.11 -0.01 0.42 -0.75 4.58 4.13 1dwzA12 CYS 214 HB2 -0.08 0.12 0.25 -0.04 2.97 3.22 1dwzA12 CYS 214 HB3 0.01 -0.08 0.03 -0.04 2.97 2.89 1dwzA12 ILE 215 H 0.03 0.80 0.01 -0.55 8.25 8.54 1dwzA12 ILE 215 HA 0.34 -0.07 0.44 -0.75 4.18 4.13 1dwzA12 ILE 215 HB 0.03 0.16 0.14 -0.04 1.89 2.19 1dwzA12 ILE 215 HG12 0.09 -0.10 0.02 -0.04 1.49 1.46 1dwzA12 ILE 215 HG13 -0.03 0.11 0.05 -0.04 1.21 1.31 1dwzA12 ILE 215 HG23 0.08 -0.02 -0.07 -0.04 0.93 0.88 1dwzA12 ILE 215 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1dwzA12 THR 216 H 0.03 0.46 -0.37 -0.55 8.28 7.86 1dwzA12 THR 216 HA 0.02 -0.03 0.43 -0.75 4.39 4.06 1dwzA12 THR 216 HB 0.00 0.18 0.21 -0.04 4.32 4.67 1dwzA12 THR 216 HG23 0.00 -0.03 -0.03 -0.04 1.22 1.12 1dwzA12 GLN 217 H 0.02 0.46 -0.13 -0.55 8.47 8.27 1dwzA12 GLN 217 HA 0.03 0.01 0.44 -0.75 4.36 4.08 1dwzA12 GLN 217 HB2 -0.12 0.12 0.24 -0.04 2.15 2.35 1dwzA12 GLN 217 HB3 -0.02 -0.07 0.05 -0.04 2.02 1.94 1dwzA12 GLN 217 HG2 -0.06 0.18 0.10 -0.04 2.40 2.58 1dwzA12 GLN 217 HG3 -0.25 -0.04 0.01 -0.04 2.39 2.07 1dwzA12 GLN 217 HE21 0.05 -0.02 0.01 -0.04 6.97 6.98 1dwzA12 GLN 217 HE22 0.09 -0.02 0.01 -0.04 7.69 7.74 1dwzA12 TYR 218 H 0.21 0.59 0.09 -0.55 8.29 8.63 1dwzA12 TYR 218 HA -0.10 -0.07 0.44 -0.75 4.56 4.08 1dwzA12 TYR 218 HB2 -0.36 0.00 0.14 -0.04 3.06 2.80 1dwzA12 TYR 218 HB3 0.24 0.10 0.19 -0.04 2.98 3.47 1dwzA12 TYR 218 HD2 0.01 -0.04 0.09 -0.04 7.15 7.17 1dwzA12 TYR 218 HE2 0.04 -0.04 0.03 -0.04 6.85 6.84 1dwzA12 GLN 219 H -0.01 0.67 -0.16 -0.55 8.47 8.42 1dwzA12 GLN 219 HA -0.35 -0.07 0.39 -0.75 4.36 3.57 1dwzA12 GLN 219 HB2 -0.04 0.25 0.21 -0.04 2.15 2.53 1dwzA12 GLN 219 HB3 -0.07 -0.03 0.03 -0.04 2.02 1.91 1dwzA12 GLN 219 HG2 -0.04 -0.01 0.02 -0.04 2.40 2.33 1dwzA12 GLN 219 HG3 -0.12 -0.06 0.06 -0.04 2.39 2.23 1dwzA12 GLN 219 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.93 1dwzA12 GLN 219 HE22 0.14 -0.09 0.01 -0.04 7.69 7.71 1dwzA12 ARG 220 H -0.02 0.49 -0.29 -0.55 8.46 8.08 1dwzA12 ARG 220 HA -0.01 0.01 0.51 -0.75 4.34 4.10 1dwzA12 ARG 220 HB2 0.02 0.18 0.23 -0.04 1.90 2.29 1dwzA12 ARG 220 HB3 0.02 -0.06 -0.00 -0.04 1.80 1.72 1dwzA12 ARG 220 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 1dwzA12 ARG 220 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 1dwzA12 ARG 220 HD2 0.01 0.25 0.02 -0.04 3.22 3.46 1dwzA12 ARG 220 HD3 0.02 -0.06 0.01 -0.04 3.22 3.15 1dwzA12 GLU 221 H 0.01 0.42 0.01 -0.55 8.60 8.50 1dwzA12 GLU 221 HA 0.05 0.07 0.54 -0.75 4.29 4.19 1dwzA12 GLU 221 HB2 0.06 0.10 0.24 -0.04 2.09 2.44 1dwzA12 GLU 221 HB3 0.04 -0.06 0.05 -0.04 1.99 1.97 1dwzA12 GLU 221 HG2 0.05 0.04 0.04 -0.04 2.34 2.43 1dwzA12 GLU 221 HG3 0.08 0.09 0.03 -0.04 2.34 2.49 1dwzA12 SER 222 H -0.11 0.81 0.10 -0.55 8.46 8.71 1dwzA12 SER 222 HA 0.21 -0.04 0.26 -0.75 4.49 4.18 1dwzA12 SER 222 HB2 -0.80 0.07 0.08 -0.04 3.95 3.25 1dwzA12 SER 222 HB3 -0.34 0.07 0.09 -0.04 3.93 3.71 1dwzA12 GLN 223 H -0.03 0.54 -0.26 -0.55 8.47 8.17 1dwzA12 GLN 223 HA 0.01 -0.02 0.44 -0.75 4.36 4.04 1dwzA12 GLN 223 HB2 -0.01 0.17 0.16 -0.04 2.15 2.44 1dwzA12 GLN 223 HB3 -0.00 -0.05 0.05 -0.04 2.02 1.97 1dwzA12 GLN 223 HG2 -0.06 -0.09 0.07 -0.04 2.40 2.28 1dwzA12 GLN 223 HG3 -0.07 0.20 0.12 -0.04 2.39 2.60 1dwzA12 GLN 223 HE21 -0.03 -0.03 0.04 -0.04 6.97 6.90 1dwzA12 GLN 223 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.62 1dwzA12 ALA 224 H 0.07 0.48 -0.21 -0.55 8.40 8.20 1dwzA12 ALA 224 HA 0.05 0.06 0.64 -0.75 4.34 4.34 1dwzA12 ALA 224 HB3 0.05 0.01 0.11 -0.04 1.41 1.53 1dwzA12 TYR 225 H 0.22 0.35 -0.13 -0.55 8.29 8.19 1dwzA12 TYR 225 HA 0.01 0.06 0.58 -0.75 4.56 4.47 1dwzA12 TYR 225 HB2 0.05 -0.04 -0.12 -0.04 3.06 2.91 1dwzA12 TYR 225 HB3 0.10 0.03 0.13 -0.04 2.98 3.19 1dwzA12 TYR 225 HD2 -0.08 0.00 -0.06 -0.04 7.15 6.97 1dwzA12 TYR 225 HE2 -0.09 -0.03 -0.05 -0.04 6.85 6.64 1dwzA12 TYR 226 H 0.36 0.57 0.06 -0.55 8.29 8.73 1dwzA12 TYR 226 HA -0.10 0.04 0.54 -0.75 4.56 4.28 1dwzA12 TYR 226 HB2 0.02 0.13 0.16 -0.04 3.06 3.33 1dwzA12 TYR 226 HB3 -0.01 -0.04 -0.05 -0.04 2.98 2.84 1dwzA12 TYR 226 HD2 0.07 0.08 0.05 -0.04 7.15 7.30 1dwzA12 TYR 226 HE2 0.09 -0.03 -0.01 -0.04 6.85 6.86 1dwzA12 GLN 227 H 0.13 0.31 -0.23 -0.55 8.47 8.14 1dwzA12 GLN 227 HA 0.04 0.14 0.24 -0.75 4.36 4.03 1dwzA12 GLN 227 HB2 0.03 0.15 -0.27 -0.04 2.15 2.02 1dwzA12 GLN 227 HB3 0.00 0.03 -0.08 -0.04 2.02 1.93 1dwzA12 GLN 227 HG2 0.02 0.01 0.08 -0.04 2.40 2.47 1dwzA12 GLN 227 HG3 0.01 -0.00 0.04 -0.04 2.39 2.40 1dwzA12 GLN 227 HE21 0.01 0.01 0.03 -0.04 6.97 6.99 1dwzA12 GLN 227 HE22 0.01 -0.04 0.02 -0.04 7.69 7.63