============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 2 1.000 19.186 -12.848 -18.019 -99.200 -91.000 PHE 12 1.000 -4.160 -4.691 -5.896 -99.200 -91.000 HIS 17 0.900 -13.503 2.254 0.610 -99.200 -91.000 TYR 27 0.840 -8.235 -0.420 -7.109 -99.200 -91.000 TRP 31 1.040 2.116 8.059 -12.252 -99.200 -91.000 TRP6 31 1.020 4.481 7.773 -12.015 -99.200 -91.000 TYR 35 0.840 1.749 0.943 5.204 -99.200 -91.000 PHE 36 1.000 1.825 -5.430 1.274 -99.200 -91.000 PHE 38 1.000 -1.976 -7.068 12.678 -99.200 -91.000 HIS 40 0.900 -4.211 -5.090 18.805 -99.200 -91.000 PHE 72 1.000 -4.264 0.178 5.904 -99.200 -91.000 TYR 88 0.840 -7.410 2.690 10.682 -99.200 -91.000 PHE 92 1.000 -5.599 6.108 8.031 -99.200 -91.000 TYR 113 0.840 5.009 -7.099 -5.288 -99.200 -91.000 TYR 116 0.840 9.404 -11.151 9.105 -99.200 -91.000 TYR 117 0.840 2.155 -11.372 7.873 -99.200 -91.000 TYR 128 0.840 -3.828 -10.988 16.291 -99.200 -91.000 HIS 132 0.900 4.966 -3.280 10.976 -99.200 -91.000 TYR 137 0.840 6.818 -3.984 -3.391 -99.200 -91.000 PHE 145 1.000 8.808 -5.277 -9.669 -99.200 -91.000 TYR 148 0.840 12.962 -0.501 -1.832 -99.200 -91.000 PHE 149 1.000 8.440 5.513 -2.903 -99.200 -91.000 HIS 165 0.900 10.979 6.327 -10.162 -99.200 -91.000 TYR 169 0.840 6.846 3.997 -16.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqmA22 SER 129 HA 0.07 -0.04 0.18 -0.75 4.49 3.95 2gqmA22 SER 129 HB2 0.04 -0.02 -0.08 -0.04 3.95 3.86 2gqmA22 SER 129 HB3 0.04 -0.02 0.03 -0.04 3.93 3.93 2gqmA22 PHE 130 H 0.11 0.25 0.13 -0.55 8.34 8.28 2gqmA22 PHE 130 HA 0.01 0.08 0.51 -0.75 4.62 4.47 2gqmA22 PHE 130 HB2 0.01 0.18 -0.07 -0.04 3.15 3.22 2gqmA22 PHE 130 HB3 0.01 -0.02 -0.04 -0.04 3.06 2.96 2gqmA22 PHE 130 HD2 0.01 0.06 -0.02 -0.04 7.28 7.29 2gqmA22 PHE 130 HE2 0.01 0.05 -0.01 -0.04 7.38 7.40 2gqmA22 PHE 130 HZ 0.01 0.06 0.02 -0.04 7.32 7.37 2gqmA22 THR 131 H -0.84 0.20 0.04 -0.55 8.28 7.13 2gqmA22 THR 131 HA -0.28 0.21 0.75 -0.75 4.39 4.31 2gqmA22 THR 131 HB -0.19 0.03 0.10 -0.04 4.32 4.21 2gqmA22 THR 131 HG23 -0.10 0.01 0.01 -0.04 1.22 1.10 2gqmA22 GLY 132 H -1.23 0.17 -0.09 -0.55 8.43 6.73 2gqmA22 GLY 132 HA2 -0.28 0.10 0.36 -0.51 4.01 3.68 2gqmA22 GLY 132 HA3 -0.18 0.03 0.34 -0.51 4.01 3.69 2gqmA22 LYS 133 H -0.15 0.42 -0.74 -0.55 8.42 7.40 2gqmA22 LYS 133 HA 0.01 0.16 0.60 -0.75 4.32 4.34 2gqmA22 LYS 133 HB2 -0.04 -0.03 0.00 -0.04 1.87 1.76 2gqmA22 LYS 133 HB3 -0.01 0.03 0.02 -0.04 1.79 1.79 2gqmA22 LYS 133 HG2 0.01 0.09 -0.10 -0.04 1.46 1.42 2gqmA22 LYS 133 HG3 -0.02 -0.11 -0.51 -0.04 1.46 0.79 2gqmA22 LYS 133 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.61 2gqmA22 LYS 133 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 2gqmA22 LYS 133 HE2 -0.01 -0.03 -0.09 -0.04 2.99 2.83 2gqmA22 LYS 133 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 2gqmA22 PRO 134 HA -0.01 0.09 0.52 -0.51 4.44 4.52 2gqmA22 PRO 134 HB2 0.05 0.03 0.13 -0.04 2.28 2.44 2gqmA22 PRO 134 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2gqmA22 PRO 134 HG2 0.16 0.01 0.10 -0.04 2.03 2.26 2gqmA22 PRO 134 HG3 0.07 0.04 0.04 -0.04 2.03 2.14 2gqmA22 PRO 134 HD2 0.06 0.16 -0.12 -0.04 3.68 3.75 2gqmA22 PRO 134 HD3 -0.02 0.09 -0.07 -0.04 3.65 3.62 2gqmA22 LEU 135 H -0.02 0.39 0.21 -0.55 8.37 8.40 2gqmA22 LEU 135 HA -0.03 0.01 0.39 -0.75 4.35 3.97 2gqmA22 LEU 135 HB2 -0.04 -0.10 -0.21 -0.04 1.64 1.25 2gqmA22 LEU 135 HB3 -0.07 0.06 0.08 -0.04 1.64 1.67 2gqmA22 LEU 135 HG -0.04 -0.05 -0.03 -0.04 1.64 1.47 2gqmA22 LEU 135 HD13 -0.00 0.04 -0.13 -0.04 0.93 0.79 2gqmA22 LEU 135 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.82 2gqmA22 LEU 136 H -0.05 0.46 0.22 -0.55 8.37 8.45 2gqmA22 LEU 136 HA 0.03 -0.02 0.24 -0.75 4.35 3.85 2gqmA22 LEU 136 HB2 0.01 0.15 -0.36 -0.04 1.64 1.40 2gqmA22 LEU 136 HB3 0.02 -0.12 0.05 -0.04 1.64 1.55 2gqmA22 LEU 136 HG 0.28 -0.04 -0.02 -0.04 1.64 1.82 2gqmA22 LEU 136 HD13 0.15 0.04 -0.34 -0.04 0.93 0.74 2gqmA22 LEU 136 HD23 0.05 0.00 -0.07 -0.04 0.89 0.83 2gqmA22 GLY 137 H -0.08 -0.01 0.04 -0.55 8.43 7.83 2gqmA22 GLY 137 HA2 -0.40 0.35 0.11 -0.51 4.01 3.55 2gqmA22 GLY 137 HA3 -1.41 0.01 0.22 -0.51 4.01 2.33 2gqmA22 GLY 138 H -0.23 0.05 0.09 -0.55 8.43 7.80 2gqmA22 GLY 138 HA2 -0.01 -0.05 0.34 -0.51 4.01 3.78 2gqmA22 GLY 138 HA3 -0.11 0.19 0.66 -0.51 4.01 4.24 2gqmA22 PRO 139 HA 0.05 0.03 0.37 -0.51 4.44 4.37 2gqmA22 PRO 139 HB2 -0.23 0.03 0.06 -0.04 2.28 2.10 2gqmA22 PRO 139 HB3 -0.09 -0.05 0.14 -0.04 2.02 1.97 2gqmA22 PRO 139 HG2 -0.09 0.07 0.05 -0.04 2.03 2.02 2gqmA22 PRO 139 HG3 -0.08 0.03 0.08 -0.04 2.03 2.02 2gqmA22 PRO 139 HD2 -0.06 0.19 0.23 -0.04 3.68 3.99 2gqmA22 PRO 139 HD3 -0.04 0.08 0.22 -0.04 3.65 3.87 2gqmA22 PHE 140 H 0.03 0.02 0.20 -0.55 8.34 8.03 2gqmA22 PHE 140 HA 0.02 0.18 0.67 -0.75 4.62 4.73 2gqmA22 PHE 140 HB2 0.02 -0.00 -0.03 -0.04 3.15 3.10 2gqmA22 PHE 140 HB3 0.08 0.09 0.04 -0.04 3.06 3.23 2gqmA22 PHE 140 HD2 -0.01 0.04 -0.14 -0.04 7.28 7.13 2gqmA22 PHE 140 HE2 -0.16 0.05 -0.24 -0.04 7.38 6.99 2gqmA22 PHE 140 HZ -0.28 0.09 -0.35 -0.04 7.32 6.74 2gqmA22 SER 141 H 0.10 0.20 0.01 -0.55 8.46 8.23 2gqmA22 SER 141 HA -0.15 0.33 0.75 -0.75 4.49 4.66 2gqmA22 SER 141 HB2 -0.12 0.03 -0.16 -0.04 3.95 3.67 2gqmA22 SER 141 HB3 -0.03 -0.04 0.11 -0.04 3.93 3.92 2gqmA22 LEU 142 H 0.11 0.55 0.18 -0.55 8.37 8.66 2gqmA22 LEU 142 HA 0.05 0.09 0.82 -0.75 4.35 4.55 2gqmA22 LEU 142 HB2 0.17 -0.04 -0.15 -0.04 1.64 1.57 2gqmA22 LEU 142 HB3 0.04 0.08 -0.12 -0.04 1.64 1.60 2gqmA22 LEU 142 HG 0.02 -0.02 -0.22 -0.04 1.64 1.39 2gqmA22 LEU 142 HD13 0.10 0.05 -0.24 -0.04 0.93 0.80 2gqmA22 LEU 142 HD23 -0.03 -0.00 -0.31 -0.04 0.89 0.50 2gqmA22 THR 143 H 0.02 0.43 0.37 -0.55 8.28 8.56 2gqmA22 THR 143 HA 0.02 0.18 0.94 -0.75 4.39 4.78 2gqmA22 THR 143 HB 0.02 -0.01 0.17 -0.04 4.32 4.46 2gqmA22 THR 143 HG23 0.03 0.05 -0.12 -0.04 1.22 1.14 2gqmA22 THR 144 H 0.05 0.70 0.34 -0.55 8.28 8.81 2gqmA22 THR 144 HA 0.12 0.23 0.78 -0.75 4.39 4.77 2gqmA22 THR 144 HB 0.16 0.04 -0.04 -0.04 4.32 4.44 2gqmA22 THR 144 HG23 0.08 -0.02 -0.00 -0.04 1.22 1.24 2gqmA22 HIS 145 H 0.26 0.27 0.20 -0.55 8.41 8.60 2gqmA22 HIS 145 HA 0.05 0.06 0.29 -0.75 4.63 4.28 2gqmA22 HIS 145 HB2 0.06 0.04 0.17 -0.04 3.26 3.50 2gqmA22 HIS 145 HB3 0.08 0.10 0.19 -0.04 3.20 3.52 2gqmA22 HIS 145 HD2 0.05 0.03 -0.02 -0.04 6.97 6.99 2gqmA22 HIS 145 HE1 0.07 0.17 0.10 -0.04 7.75 8.05 2gqmA22 THR 146 H -0.16 -0.02 -0.46 -0.55 8.28 7.09 2gqmA22 THR 146 HA -0.07 0.16 0.60 -0.75 4.39 4.33 2gqmA22 THR 146 HB -0.04 0.06 0.06 -0.04 4.32 4.36 2gqmA22 THR 146 HG23 -0.18 0.02 0.00 -0.04 1.22 1.02 2gqmA22 GLY 147 H 0.01 0.48 -0.12 -0.55 8.43 8.26 2gqmA22 GLY 147 HA2 0.02 0.00 0.30 -0.51 4.01 3.82 2gqmA22 GLY 147 HA3 0.01 0.15 0.69 -0.51 4.01 4.35 2gqmA22 GLU 148 H 0.01 -0.03 -0.21 -0.55 8.60 7.82 2gqmA22 GLU 148 HA 0.01 0.12 0.54 -0.75 4.29 4.21 2gqmA22 GLU 148 HB2 0.05 -0.10 -0.01 -0.04 2.09 1.99 2gqmA22 GLU 148 HB3 0.03 0.07 -0.07 -0.04 1.99 1.98 2gqmA22 GLU 148 HG2 0.02 0.06 -0.02 -0.04 2.34 2.36 2gqmA22 GLU 148 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.23 2gqmA22 ARG 149 H 0.01 0.20 0.12 -0.55 8.46 8.24 2gqmA22 ARG 149 HA 0.00 0.13 0.92 -0.75 4.34 4.64 2gqmA22 ARG 149 HB2 0.00 0.02 0.00 -0.04 1.90 1.89 2gqmA22 ARG 149 HB3 -0.01 0.01 0.13 -0.04 1.80 1.89 2gqmA22 ARG 149 HG2 0.00 -0.00 -0.35 -0.04 1.67 1.28 2gqmA22 ARG 149 HG3 -0.00 -0.04 -0.08 -0.04 1.67 1.51 2gqmA22 ARG 149 HD2 -0.02 -0.02 -0.09 -0.04 3.22 3.05 2gqmA22 ARG 149 HD3 -0.03 0.05 -0.32 -0.04 3.22 2.88 2gqmA22 LYS 150 H -0.02 0.63 0.27 -0.55 8.42 8.74 2gqmA22 LYS 150 HA -0.10 0.14 0.59 -0.75 4.32 4.19 2gqmA22 LYS 150 HB2 -0.17 0.03 -0.02 -0.04 1.87 1.67 2gqmA22 LYS 150 HB3 -0.57 0.00 -0.01 -0.04 1.79 1.17 2gqmA22 LYS 150 HG2 0.03 -0.12 -0.44 -0.04 1.46 0.89 2gqmA22 LYS 150 HG3 0.17 0.00 -0.12 -0.04 1.46 1.47 2gqmA22 LYS 150 HD2 0.17 0.02 -0.06 -0.04 1.69 1.78 2gqmA22 LYS 150 HD3 0.03 0.07 -0.10 -0.04 1.68 1.63 2gqmA22 LYS 150 HE2 0.09 -0.07 -0.11 -0.04 2.99 2.85 2gqmA22 LYS 150 HE3 0.24 0.01 -0.09 -0.04 2.99 3.11 2gqmA22 THR 151 H -0.30 0.21 0.21 -0.55 8.28 7.86 2gqmA22 THR 151 HA -1.11 0.29 0.69 -0.75 4.39 3.50 2gqmA22 THR 151 HB -0.28 0.10 -0.11 -0.04 4.32 4.00 2gqmA22 THR 151 HG23 -0.16 -0.04 -0.09 -0.04 1.22 0.88 2gqmA22 ASP 152 H -1.10 0.34 0.20 -0.55 8.40 7.29 2gqmA22 ASP 152 HA 0.07 0.13 0.36 -0.75 4.63 4.44 2gqmA22 ASP 152 HB2 -0.14 -0.02 0.19 -0.04 2.71 2.70 2gqmA22 ASP 152 HB3 -0.22 -0.02 0.20 -0.04 2.70 2.62 2gqmA22 LYS 153 H -0.17 0.09 -0.18 -0.55 8.42 7.60 2gqmA22 LYS 153 HA -0.02 0.16 0.34 -0.75 4.32 4.05 2gqmA22 LYS 153 HB2 -0.08 -0.01 0.01 -0.04 1.87 1.75 2gqmA22 LYS 153 HB3 -0.04 0.09 0.08 -0.04 1.79 1.88 2gqmA22 LYS 153 HG2 -0.07 -0.16 -0.01 -0.04 1.46 1.18 2gqmA22 LYS 153 HG3 -0.06 0.05 0.02 -0.04 1.46 1.43 2gqmA22 LYS 153 HD2 -0.03 0.06 0.02 -0.04 1.69 1.70 2gqmA22 LYS 153 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.66 2gqmA22 LYS 153 HE2 -0.03 0.25 0.12 -0.04 2.99 3.29 2gqmA22 LYS 153 HE3 -0.02 -0.08 -0.06 -0.04 2.99 2.78 2gqmA22 ASP 154 H -0.05 0.18 -0.54 -0.55 8.40 7.45 2gqmA22 ASP 154 HA 0.05 0.17 0.73 -0.75 4.63 4.83 2gqmA22 ASP 154 HB2 -0.02 -0.03 0.09 -0.04 2.71 2.71 2gqmA22 ASP 154 HB3 -0.00 -0.04 0.21 -0.04 2.70 2.82 2gqmA22 TYR 155 H 0.21 0.34 0.04 -0.55 8.29 8.33 2gqmA22 TYR 155 HA 0.07 0.08 0.26 -0.75 4.56 4.21 2gqmA22 TYR 155 HB2 0.23 -0.01 0.03 -0.04 3.06 3.26 2gqmA22 TYR 155 HB3 0.16 0.02 0.07 -0.04 2.98 3.19 2gqmA22 TYR 155 HD2 0.13 -0.00 -0.16 -0.04 7.15 7.07 2gqmA22 TYR 155 HE2 0.07 -0.02 -0.11 -0.04 6.85 6.75 2gqmA22 LEU 156 H 0.11 0.06 -0.89 -0.55 8.37 7.11 2gqmA22 LEU 156 HA 0.06 0.11 0.23 -0.75 4.35 3.99 2gqmA22 LEU 156 HB2 0.04 0.02 -0.04 -0.04 1.64 1.61 2gqmA22 LEU 156 HB3 0.02 0.06 -0.07 -0.04 1.64 1.62 2gqmA22 LEU 156 HG -0.03 -0.19 0.03 -0.04 1.64 1.41 2gqmA22 LEU 156 HD13 -0.01 -0.03 -0.18 -0.04 0.93 0.68 2gqmA22 LEU 156 HD23 -0.01 0.02 -0.17 -0.04 0.89 0.69 2gqmA22 GLY 157 H -0.01 0.06 0.03 -0.55 8.43 7.97 2gqmA22 GLY 157 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 2gqmA22 GLY 157 HA3 0.03 0.07 0.33 -0.51 4.01 3.93 2gqmA22 GLN 158 H 0.05 0.46 -0.62 -0.55 8.47 7.81 2gqmA22 GLN 158 HA 0.16 0.09 0.72 -0.75 4.36 4.57 2gqmA22 GLN 158 HB2 0.12 0.02 0.12 -0.04 2.15 2.37 2gqmA22 GLN 158 HB3 0.06 -0.03 0.04 -0.04 2.02 2.05 2gqmA22 GLN 158 HG2 0.05 0.22 -0.11 -0.04 2.40 2.51 2gqmA22 GLN 158 HG3 0.08 -0.07 -0.48 -0.04 2.39 1.88 2gqmA22 GLN 158 HE21 -0.01 0.41 0.05 -0.04 6.97 7.37 2gqmA22 GLN 158 HE22 -0.15 -0.15 -0.03 -0.04 7.69 7.33 2gqmA22 TRP 159 H 0.37 0.48 0.32 -0.55 7.97 8.59 2gqmA22 TRP 159 HA 0.02 0.16 0.84 -0.75 4.62 4.89 2gqmA22 TRP 159 HB2 0.02 0.05 0.17 -0.04 3.23 3.42 2gqmA22 TRP 159 HB3 0.03 -0.04 0.04 -0.04 3.23 3.22 2gqmA22 TRP 159 HD1 0.03 -0.07 -0.02 -0.04 7.22 7.12 2gqmA22 TRP 159 HE1 0.07 0.40 0.04 -0.04 10.20 10.67 2gqmA22 TRP 159 HE3 0.06 -0.04 -0.07 -0.04 7.59 7.49 2gqmA22 TRP 159 HZ2 0.16 0.29 -0.21 -0.04 7.44 7.65 2gqmA22 TRP 159 HZ3 0.13 -0.09 -0.08 -0.04 7.13 7.05 2gqmA22 TRP 159 HH2 0.18 -0.02 -0.40 -0.04 7.19 6.91 2gqmA22 LEU 160 H 0.14 0.56 0.25 -0.55 8.37 8.76 2gqmA22 LEU 160 HA 0.12 0.19 0.93 -0.75 4.35 4.84 2gqmA22 LEU 160 HB2 0.12 0.10 -0.33 -0.04 1.64 1.48 2gqmA22 LEU 160 HB3 0.10 -0.04 -0.02 -0.04 1.64 1.65 2gqmA22 LEU 160 HG 0.12 -0.04 -0.28 -0.04 1.64 1.39 2gqmA22 LEU 160 HD13 0.13 0.04 -0.02 -0.04 0.93 1.04 2gqmA22 LEU 160 HD23 0.28 -0.01 -0.15 -0.04 0.89 0.98 2gqmA22 LEU 161 H 0.09 0.60 0.34 -0.55 8.37 8.84 2gqmA22 LEU 161 HA 0.14 0.31 0.93 -0.75 4.35 4.97 2gqmA22 LEU 161 HB2 0.03 -0.02 0.10 -0.04 1.64 1.72 2gqmA22 LEU 161 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.59 2gqmA22 LEU 161 HG 0.08 -0.00 -0.25 -0.04 1.64 1.43 2gqmA22 LEU 161 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.66 2gqmA22 LEU 161 HD23 0.23 0.02 -0.05 -0.04 0.89 1.05 2gqmA22 ILE 162 H 0.08 0.62 0.32 -0.55 8.25 8.72 2gqmA22 ILE 162 HA -0.10 0.29 0.97 -0.75 4.18 4.59 2gqmA22 ILE 162 HB -0.02 -0.01 0.12 -0.04 1.89 1.93 2gqmA22 ILE 162 HG12 -0.17 0.05 -0.10 -0.04 1.49 1.22 2gqmA22 ILE 162 HG13 0.02 -0.02 -0.40 -0.04 1.21 0.77 2gqmA22 ILE 162 HG23 -0.45 -0.01 -0.13 -0.04 0.93 0.30 2gqmA22 ILE 162 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.68 2gqmA22 TYR 163 H -0.14 0.54 0.32 -0.55 8.29 8.46 2gqmA22 TYR 163 HA -0.17 0.18 0.90 -0.75 4.56 4.72 2gqmA22 TYR 163 HB2 -0.04 0.02 -0.20 -0.04 3.06 2.80 2gqmA22 TYR 163 HB3 0.00 0.01 0.00 -0.04 2.98 2.95 2gqmA22 TYR 163 HD2 0.06 0.05 -0.15 -0.04 7.15 7.07 2gqmA22 TYR 163 HE2 -0.00 -0.02 -0.12 -0.04 6.85 6.66 2gqmA22 PHE 164 H -0.20 0.39 0.21 -0.55 8.34 8.18 2gqmA22 PHE 164 HA -0.39 0.21 0.90 -0.75 4.62 4.59 2gqmA22 PHE 164 HB2 -0.14 -0.00 0.18 -0.04 3.15 3.15 2gqmA22 PHE 164 HB3 -0.20 -0.02 -0.01 -0.04 3.06 2.79 2gqmA22 PHE 164 HD2 -0.05 0.09 -0.03 -0.04 7.28 7.25 2gqmA22 PHE 164 HE2 0.11 -0.01 -0.14 -0.04 7.38 7.30 2gqmA22 PHE 164 HZ 0.14 0.06 -0.09 -0.04 7.32 7.39 2gqmA22 GLY 165 H -0.32 0.70 0.33 -0.55 8.43 8.60 2gqmA22 GLY 165 HA2 0.11 0.15 0.67 -0.51 4.01 4.44 2gqmA22 GLY 165 HA3 0.23 0.02 0.28 -0.51 4.01 4.03 2gqmA22 PHE 166 H 0.42 0.22 0.14 -0.55 8.34 8.57 2gqmA22 PHE 166 HA 0.06 0.02 0.90 -0.75 4.62 4.84 2gqmA22 PHE 166 HB2 0.10 0.09 -0.21 -0.04 3.15 3.09 2gqmA22 PHE 166 HB3 0.12 -0.04 0.13 -0.04 3.06 3.23 2gqmA22 PHE 166 HD2 -0.02 -0.06 -0.18 -0.04 7.28 6.98 2gqmA22 PHE 166 HE2 -0.16 0.26 -0.12 -0.04 7.38 7.32 2gqmA22 PHE 166 HZ -0.63 0.04 -0.02 -0.04 7.32 6.66 2gqmA22 THR 167 H -0.15 0.12 0.12 -0.55 8.28 7.82 2gqmA22 THR 167 HA 0.09 0.13 0.26 -0.75 4.39 4.11 2gqmA22 THR 167 HB -0.20 0.02 0.09 -0.04 4.32 4.19 2gqmA22 THR 167 HG23 -0.44 0.02 0.06 -0.04 1.22 0.82 2gqmA22 HIS 168 H 0.16 -0.01 -0.80 -0.55 8.41 7.21 2gqmA22 HIS 168 HA 0.04 0.17 0.61 -0.75 4.63 4.69 2gqmA22 HIS 168 HB2 -0.07 -0.07 -0.08 -0.04 3.26 3.00 2gqmA22 HIS 168 HB3 0.32 0.15 0.00 -0.04 3.20 3.63 2gqmA22 HIS 168 HD2 0.17 -0.02 -0.25 -0.04 6.97 6.82 2gqmA22 HIS 168 HE1 0.12 0.02 -0.08 -0.04 7.75 7.77 2gqmA22 CYS 169 H 0.36 0.33 0.17 -0.55 8.50 8.81 2gqmA22 CYS 169 HA 0.25 0.08 0.38 -0.75 4.58 4.54 2gqmA22 CYS 169 HB2 0.32 -0.04 0.20 -0.04 2.97 3.40 2gqmA22 CYS 169 HB3 0.31 -0.05 0.20 -0.04 2.97 3.38 2gqmA22 PRO 170 HA 0.10 0.13 0.59 -0.51 4.44 4.75 2gqmA22 PRO 170 HB2 0.07 0.04 0.15 -0.04 2.28 2.50 2gqmA22 PRO 170 HB3 0.08 0.08 0.16 -0.04 2.02 2.31 2gqmA22 PRO 170 HG2 0.09 0.00 0.25 -0.04 2.03 2.33 2gqmA22 PRO 170 HG3 0.09 0.06 0.17 -0.04 2.03 2.31 2gqmA22 PRO 170 HD2 0.12 0.05 0.29 -0.04 3.68 4.09 2gqmA22 PRO 170 HD3 0.17 0.21 0.28 -0.04 3.65 4.26 2gqmA22 ASP 171 H 0.12 0.38 0.22 -0.55 8.40 8.57 2gqmA22 ASP 171 HA 0.09 0.04 0.35 -0.75 4.63 4.36 2gqmA22 ASP 171 HB2 0.06 0.14 -0.27 -0.04 2.71 2.61 2gqmA22 ASP 171 HB3 0.05 0.02 0.00 -0.04 2.70 2.73 2gqmA22 VAL 172 H 0.12 0.74 0.28 -0.55 8.24 8.83 2gqmA22 VAL 172 HA 0.07 0.05 0.39 -0.75 4.13 3.88 2gqmA22 VAL 172 HB 0.21 -0.07 0.10 -0.04 2.12 2.32 2gqmA22 VAL 172 HG13 0.15 0.01 -0.06 -0.04 0.97 1.03 2gqmA22 VAL 172 HG23 0.11 0.06 0.12 -0.04 0.95 1.20 2gqmA22 CYS 173 H 0.23 0.09 -0.18 -0.55 8.50 8.09 2gqmA22 CYS 173 HA 0.30 0.07 0.34 -0.75 4.58 4.53 2gqmA22 CYS 173 HB2 0.29 0.11 0.07 -0.04 2.97 3.40 2gqmA22 CYS 173 HB3 0.30 0.00 -0.07 -0.04 2.97 3.16 2gqmA22 PRO 174 HA -0.08 0.08 0.33 -0.51 4.44 4.26 2gqmA22 PRO 174 HB2 0.18 0.09 -0.04 -0.04 2.28 2.47 2gqmA22 PRO 174 HB3 0.25 0.02 0.01 -0.04 2.02 2.26 2gqmA22 PRO 174 HG2 0.12 0.09 0.09 -0.04 2.03 2.29 2gqmA22 PRO 174 HG3 0.19 0.06 0.04 -0.04 2.03 2.28 2gqmA22 PRO 174 HD2 0.16 -0.08 -0.39 -0.04 3.68 3.34 2gqmA22 PRO 174 HD3 0.25 0.13 -0.01 -0.04 3.65 3.97 2gqmA22 GLU 175 H 0.05 0.68 -0.03 -0.55 8.60 8.75 2gqmA22 GLU 175 HA 0.00 0.06 0.48 -0.75 4.29 4.08 2gqmA22 GLU 175 HB2 0.03 0.03 0.13 -0.04 2.09 2.23 2gqmA22 GLU 175 HB3 0.01 0.04 0.08 -0.04 1.99 2.07 2gqmA22 GLU 175 HG2 -0.01 -0.05 0.09 -0.04 2.34 2.32 2gqmA22 GLU 175 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 2gqmA22 GLU 176 H -0.05 0.57 -0.04 -0.55 8.60 8.53 2gqmA22 GLU 176 HA -0.13 0.01 0.48 -0.75 4.29 3.89 2gqmA22 GLU 176 HB2 -0.08 0.08 0.15 -0.04 2.09 2.20 2gqmA22 GLU 176 HB3 -0.23 0.05 0.02 -0.04 1.99 1.79 2gqmA22 GLU 176 HG2 -0.21 0.01 -0.05 -0.04 2.34 2.04 2gqmA22 GLU 176 HG3 -0.22 -0.05 0.03 -0.04 2.34 2.06 2gqmA22 LEU 177 H -0.23 0.35 -0.36 -0.55 8.37 7.59 2gqmA22 LEU 177 HA -0.38 0.02 0.45 -0.75 4.35 3.69 2gqmA22 LEU 177 HB2 -0.35 0.04 0.05 -0.04 1.64 1.34 2gqmA22 LEU 177 HB3 -0.76 0.12 0.12 -0.04 1.64 1.08 2gqmA22 LEU 177 HG -1.39 0.04 -0.17 -0.04 1.64 0.08 2gqmA22 LEU 177 HD13 -0.22 -0.02 -0.09 -0.04 0.93 0.56 2gqmA22 LEU 177 HD23 -1.52 -0.03 -0.14 -0.04 0.89 -0.84 2gqmA22 GLU 178 H -0.19 0.41 -0.18 -0.55 8.60 8.10 2gqmA22 GLU 178 HA -0.08 0.08 0.61 -0.75 4.29 4.15 2gqmA22 GLU 178 HB2 0.04 0.12 0.21 -0.04 2.09 2.43 2gqmA22 GLU 178 HB3 -0.03 0.03 0.18 -0.04 1.99 2.13 2gqmA22 GLU 178 HG2 0.07 0.10 0.18 -0.04 2.34 2.64 2gqmA22 GLU 178 HG3 0.03 0.01 0.09 -0.04 2.34 2.43 2gqmA22 LYS 179 H -0.11 0.54 -0.08 -0.55 8.42 8.21 2gqmA22 LYS 179 HA -0.09 -0.02 0.37 -0.75 4.32 3.83 2gqmA22 LYS 179 HB2 -0.14 0.19 0.19 -0.04 1.87 2.07 2gqmA22 LYS 179 HB3 -0.11 -0.10 0.09 -0.04 1.79 1.62 2gqmA22 LYS 179 HG2 -0.07 -0.05 0.06 -0.04 1.46 1.36 2gqmA22 LYS 179 HG3 -0.07 0.15 0.11 -0.04 1.46 1.61 2gqmA22 LYS 179 HD2 -0.08 -0.00 0.04 -0.04 1.69 1.60 2gqmA22 LYS 179 HD3 -0.06 -0.07 0.02 -0.04 1.68 1.53 2gqmA22 LYS 179 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2gqmA22 LYS 179 HE3 -0.05 0.15 -0.37 -0.04 2.99 2.67 2gqmA22 MET 180 H -0.19 0.36 -0.46 -0.55 8.47 7.62 2gqmA22 MET 180 HA -0.16 -0.00 0.48 -0.75 4.52 4.09 2gqmA22 MET 180 HB2 -0.23 -0.02 0.03 -0.04 2.15 1.89 2gqmA22 MET 180 HB3 -0.21 0.15 0.07 -0.04 2.03 2.01 2gqmA22 MET 180 HG2 -0.10 0.03 -0.16 -0.04 2.63 2.36 2gqmA22 MET 180 HG3 -0.13 -0.04 0.01 -0.04 2.56 2.36 2gqmA22 MET 180 HE3 -0.02 0.01 -0.19 -0.04 2.10 1.86 2gqmA22 ILE 181 H -0.13 0.40 -0.18 -0.55 8.25 7.78 2gqmA22 ILE 181 HA -0.06 0.03 0.65 -0.75 4.18 4.04 2gqmA22 ILE 181 HB -0.05 0.10 0.27 -0.04 1.89 2.18 2gqmA22 ILE 181 HG12 -0.11 0.15 0.13 -0.04 1.49 1.62 2gqmA22 ILE 181 HG13 0.02 0.16 -0.04 -0.04 1.21 1.30 2gqmA22 ILE 181 HG23 -0.02 0.00 0.01 -0.04 0.93 0.89 2gqmA22 ILE 181 HD13 -0.05 -0.05 -0.06 -0.04 0.88 0.68 2gqmA22 GLN 182 H -0.07 0.63 0.01 -0.55 8.47 8.48 2gqmA22 GLN 182 HA -0.05 -0.01 0.23 -0.75 4.36 3.78 2gqmA22 GLN 182 HB2 -0.08 0.19 0.09 -0.04 2.15 2.32 2gqmA22 GLN 182 HB3 -0.06 -0.07 0.02 -0.04 2.02 1.87 2gqmA22 GLN 182 HG2 -0.04 -0.02 0.03 -0.04 2.40 2.32 2gqmA22 GLN 182 HG3 -0.05 0.14 0.02 -0.04 2.39 2.45 2gqmA22 GLN 182 HE21 -0.04 0.03 -0.11 -0.04 6.97 6.82 2gqmA22 GLN 182 HE22 -0.04 -0.04 -0.06 -0.04 7.69 7.51 2gqmA22 VAL 183 H -0.10 0.30 -0.68 -0.55 8.24 7.22 2gqmA22 VAL 183 HA -0.10 -0.03 0.52 -0.75 4.13 3.77 2gqmA22 VAL 183 HB -0.14 0.25 0.06 -0.04 2.12 2.25 2gqmA22 VAL 183 HG13 -0.17 -0.02 -0.17 -0.04 0.97 0.57 2gqmA22 VAL 183 HG23 -0.17 0.01 -0.02 -0.04 0.95 0.73 2gqmA22 VAL 184 H -0.07 0.73 -0.09 -0.55 8.24 8.26 2gqmA22 VAL 184 HA -0.06 0.04 0.37 -0.75 4.13 3.71 2gqmA22 VAL 184 HB -0.04 0.00 0.17 -0.04 2.12 2.21 2gqmA22 VAL 184 HG13 -0.03 -0.02 0.02 -0.04 0.97 0.91 2gqmA22 VAL 184 HG23 -0.04 0.05 0.10 -0.04 0.95 1.03 2gqmA22 ASP 185 H -0.05 0.25 -0.05 -0.55 8.40 8.00 2gqmA22 ASP 185 HA -0.04 0.06 0.41 -0.75 4.63 4.31 2gqmA22 ASP 185 HB2 -0.04 0.09 0.12 -0.04 2.71 2.84 2gqmA22 ASP 185 HB3 -0.04 0.02 0.02 -0.04 2.70 2.66 2gqmA22 GLU 186 H -0.06 0.34 -0.25 -0.55 8.60 8.08 2gqmA22 GLU 186 HA -0.06 0.03 0.42 -0.75 4.29 3.93 2gqmA22 GLU 186 HB2 -0.06 0.04 0.12 -0.04 2.09 2.15 2gqmA22 GLU 186 HB3 -0.08 0.12 0.15 -0.04 1.99 2.14 2gqmA22 GLU 186 HG2 -0.08 0.01 -0.13 -0.04 2.34 2.10 2gqmA22 GLU 186 HG3 -0.06 -0.01 0.03 -0.04 2.34 2.25 2gqmA22 ILE 187 H -0.08 0.40 -0.35 -0.55 8.25 7.67 2gqmA22 ILE 187 HA -0.12 0.03 0.39 -0.75 4.18 3.72 2gqmA22 ILE 187 HB -0.10 0.11 0.24 -0.04 1.89 2.10 2gqmA22 ILE 187 HG12 -0.12 -0.07 -0.01 -0.04 1.49 1.24 2gqmA22 ILE 187 HG13 -0.11 -0.02 -0.13 -0.04 1.21 0.90 2gqmA22 ILE 187 HG23 -0.17 -0.02 -0.17 -0.04 0.93 0.53 2gqmA22 ILE 187 HD13 -0.17 -0.01 -0.08 -0.04 0.88 0.59 2gqmA22 ASP 188 H -0.07 0.60 0.04 -0.55 8.40 8.41 2gqmA22 ASP 188 HA -0.08 -0.08 0.57 -0.75 4.63 4.28 2gqmA22 ASP 188 HB2 -0.05 0.04 0.11 -0.04 2.71 2.78 2gqmA22 ASP 188 HB3 -0.04 0.05 0.09 -0.04 2.70 2.75 2gqmA22 SER 189 H -0.06 0.33 -0.44 -0.55 8.46 7.75 2gqmA22 SER 189 HA -0.04 0.02 0.40 -0.75 4.49 4.12 2gqmA22 SER 189 HB2 -0.04 0.03 0.11 -0.04 3.95 4.01 2gqmA22 SER 189 HB3 -0.05 0.15 0.10 -0.04 3.93 4.09 2gqmA22 ILE 190 H -0.08 0.36 -0.47 -0.55 8.25 7.51 2gqmA22 ILE 190 HA -0.06 0.01 0.50 -0.75 4.18 3.88 2gqmA22 ILE 190 HB -0.12 0.11 0.01 -0.04 1.89 1.86 2gqmA22 ILE 190 HG12 -0.08 -0.07 -0.02 -0.04 1.49 1.28 2gqmA22 ILE 190 HG13 -0.09 0.14 0.11 -0.04 1.21 1.33 2gqmA22 ILE 190 HG23 -0.09 -0.01 -0.08 -0.04 0.93 0.70 2gqmA22 ILE 190 HD13 -0.14 -0.04 0.00 -0.04 0.88 0.66 2gqmA22 THR 191 H -0.06 0.16 -0.46 -0.55 8.28 7.37 2gqmA22 THR 191 HA -0.04 0.02 0.25 -0.75 4.39 3.87 2gqmA22 THR 191 HB -0.03 -0.07 0.19 -0.04 4.32 4.37 2gqmA22 THR 191 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.08 2gqmA22 THR 192 H -0.06 0.49 0.25 -0.55 8.28 8.42 2gqmA22 THR 192 HA -0.05 -0.04 0.44 -0.75 4.39 3.99 2gqmA22 THR 192 HB -0.03 -0.03 -0.11 -0.04 4.32 4.12 2gqmA22 THR 192 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.07 2gqmA22 LEU 193 H -0.12 0.01 0.04 -0.55 8.37 7.76 2gqmA22 LEU 193 HA -0.12 0.07 0.48 -0.75 4.35 4.03 2gqmA22 LEU 193 HB2 -0.22 -0.08 -0.12 -0.04 1.64 1.18 2gqmA22 LEU 193 HB3 -0.25 -0.03 -0.17 -0.04 1.64 1.15 2gqmA22 LEU 193 HG -0.67 0.13 0.01 -0.04 1.64 1.07 2gqmA22 LEU 193 HD13 -0.36 0.01 -0.14 -0.04 0.93 0.39 2gqmA22 LEU 193 HD23 -1.20 -0.02 -0.10 -0.04 0.89 -0.47 2gqmA22 PRO 194 HA 0.05 0.07 0.38 -0.51 4.44 4.43 2gqmA22 PRO 194 HB2 0.12 -0.05 0.13 -0.04 2.28 2.43 2gqmA22 PRO 194 HB3 0.13 0.17 0.25 -0.04 2.02 2.53 2gqmA22 PRO 194 HG2 0.35 -0.17 0.29 -0.04 2.03 2.46 2gqmA22 PRO 194 HG3 0.38 0.17 0.19 -0.04 2.03 2.73 2gqmA22 PRO 194 HD2 0.00 -0.00 0.17 -0.04 3.68 3.81 2gqmA22 PRO 194 HD3 0.16 0.23 0.38 -0.04 3.65 4.38 2gqmA22 ASP 195 H 0.12 0.30 0.15 -0.55 8.40 8.42 2gqmA22 ASP 195 HA 0.01 0.06 0.06 -0.75 4.63 4.00 2gqmA22 ASP 195 HB2 0.03 0.19 0.08 -0.04 2.71 2.97 2gqmA22 ASP 195 HB3 0.04 -0.03 -0.06 -0.04 2.70 2.61 2gqmA22 LEU 196 H 0.01 0.18 0.03 -0.55 8.37 8.04 2gqmA22 LEU 196 HA 0.14 0.31 0.69 -0.75 4.35 4.73 2gqmA22 LEU 196 HB2 -0.02 -0.01 -0.07 -0.04 1.64 1.50 2gqmA22 LEU 196 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.62 2gqmA22 LEU 196 HG 0.04 0.04 -0.41 -0.04 1.64 1.27 2gqmA22 LEU 196 HD13 0.20 0.02 -0.32 -0.04 0.93 0.78 2gqmA22 LEU 196 HD23 -0.05 -0.02 -0.20 -0.04 0.89 0.59 2gqmA22 THR 197 H 0.08 0.54 0.11 -0.55 8.28 8.46 2gqmA22 THR 197 HA 0.01 0.16 0.65 -0.75 4.39 4.46 2gqmA22 THR 197 HB 0.02 0.03 0.12 -0.04 4.32 4.45 2gqmA22 THR 197 HG23 -0.02 -0.01 -0.26 -0.04 1.22 0.89 2gqmA22 PRO 198 HA 0.02 0.13 0.77 -0.51 4.44 4.85 2gqmA22 PRO 198 HB2 -0.03 -0.03 -0.07 -0.04 2.28 2.10 2gqmA22 PRO 198 HB3 -0.04 0.10 -0.05 -0.04 2.02 1.99 2gqmA22 PRO 198 HG2 -0.01 -0.11 0.06 -0.04 2.03 1.94 2gqmA22 PRO 198 HG3 -0.03 0.08 0.00 -0.04 2.03 2.04 2gqmA22 PRO 198 HD2 0.01 0.14 0.11 -0.04 3.68 3.90 2gqmA22 PRO 198 HD3 -0.00 0.35 0.21 -0.04 3.65 4.17 2gqmA22 LEU 199 H 0.03 0.69 0.22 -0.55 8.37 8.76 2gqmA22 LEU 199 HA 0.07 0.19 0.90 -0.75 4.35 4.76 2gqmA22 LEU 199 HB2 0.06 0.03 0.01 -0.04 1.64 1.70 2gqmA22 LEU 199 HB3 -0.07 0.03 0.26 -0.04 1.64 1.82 2gqmA22 LEU 199 HG 0.11 -0.01 -0.08 -0.04 1.64 1.62 2gqmA22 LEU 199 HD13 -0.39 -0.01 -0.13 -0.04 0.93 0.36 2gqmA22 LEU 199 HD23 -0.26 -0.01 -0.33 -0.04 0.89 0.24 2gqmA22 PHE 200 H 0.15 0.62 0.29 -0.55 8.34 8.85 2gqmA22 PHE 200 HA -0.08 0.13 0.81 -0.75 4.62 4.73 2gqmA22 PHE 200 HB2 -0.07 0.04 -0.05 -0.04 3.15 3.02 2gqmA22 PHE 200 HB3 -0.00 0.00 0.11 -0.04 3.06 3.13 2gqmA22 PHE 200 HD2 0.03 0.02 -0.12 -0.04 7.28 7.17 2gqmA22 PHE 200 HE2 0.07 -0.08 -0.18 -0.04 7.38 7.15 2gqmA22 PHE 200 HZ 0.16 -0.16 -0.35 -0.04 7.32 6.93 2gqmA22 ILE 201 H -0.48 0.73 0.35 -0.55 8.25 8.30 2gqmA22 ILE 201 HA -0.41 0.28 0.92 -0.75 4.18 4.21 2gqmA22 ILE 201 HB -0.44 0.06 0.10 -0.04 1.89 1.56 2gqmA22 ILE 201 HG12 -0.27 -0.01 -0.15 -0.04 1.49 1.02 2gqmA22 ILE 201 HG13 -0.40 0.00 -0.23 -0.04 1.21 0.54 2gqmA22 ILE 201 HG23 -0.05 -0.02 -0.29 -0.04 0.93 0.53 2gqmA22 ILE 201 HD13 -0.30 -0.01 -0.15 -0.04 0.88 0.39 2gqmA22 SER 202 H -0.47 0.54 0.22 -0.55 8.46 8.21 2gqmA22 SER 202 HA -0.39 0.22 0.83 -0.75 4.49 4.39 2gqmA22 SER 202 HB2 -0.13 0.04 0.01 -0.04 3.95 3.83 2gqmA22 SER 202 HB3 -0.16 0.06 0.10 -0.04 3.93 3.89 2gqmA22 ILE 203 H -0.05 0.66 0.32 -0.55 8.25 8.63 2gqmA22 ILE 203 HA -0.09 0.17 0.76 -0.75 4.18 4.27 2gqmA22 ILE 203 HB -0.30 0.00 0.12 -0.04 1.89 1.68 2gqmA22 ILE 203 HG12 0.09 0.11 -0.09 -0.04 1.49 1.56 2gqmA22 ILE 203 HG13 0.04 -0.04 -0.12 -0.04 1.21 1.05 2gqmA22 ILE 203 HG23 -0.12 0.04 -0.17 -0.04 0.93 0.64 2gqmA22 ILE 203 HD13 -0.66 0.01 -0.12 -0.04 0.88 0.07 2gqmA22 ASP 204 H -0.21 0.02 -0.15 -0.55 8.40 7.51 2gqmA22 ASP 204 HA -0.58 0.22 0.56 -0.75 4.63 4.08 2gqmA22 ASP 204 HB2 -1.13 -0.15 0.14 -0.04 2.71 1.53 2gqmA22 ASP 204 HB3 -0.49 0.01 0.08 -0.04 2.70 2.25 2gqmA22 PRO 205 HA -0.10 -0.02 0.47 -0.51 4.44 4.28 2gqmA22 PRO 205 HB2 -0.04 0.15 0.24 -0.04 2.28 2.59 2gqmA22 PRO 205 HB3 -0.07 -0.08 0.01 -0.04 2.02 1.85 2gqmA22 PRO 205 HG2 -0.03 -0.01 -0.21 -0.04 2.03 1.73 2gqmA22 PRO 205 HG3 -0.05 -0.03 -0.06 -0.04 2.03 1.84 2gqmA22 PRO 205 HD2 -0.07 0.28 -0.58 -0.04 3.68 3.27 2gqmA22 PRO 205 HD3 -0.12 0.04 -0.28 -0.04 3.65 3.26 2gqmA22 GLU 206 H -0.15 0.30 -0.45 -0.55 8.60 7.75 2gqmA22 GLU 206 HA 0.01 0.16 0.56 -0.75 4.29 4.26 2gqmA22 GLU 206 HB2 0.06 0.00 0.11 -0.04 2.09 2.23 2gqmA22 GLU 206 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.02 2gqmA22 GLU 206 HG2 0.09 0.03 -0.12 -0.04 2.34 2.29 2gqmA22 GLU 206 HG3 0.08 -0.00 0.08 -0.04 2.34 2.46 2gqmA22 ARG 207 H -0.13 0.20 0.28 -0.55 8.46 8.25 2gqmA22 ARG 207 HA -0.02 0.21 0.79 -0.75 4.34 4.57 2gqmA22 ARG 207 HB2 0.01 0.02 0.11 -0.04 1.90 1.99 2gqmA22 ARG 207 HB3 0.04 0.05 -0.11 -0.04 1.80 1.74 2gqmA22 ARG 207 HG2 0.09 0.03 -0.03 -0.04 1.67 1.71 2gqmA22 ARG 207 HG3 -0.10 -0.06 0.02 -0.04 1.67 1.49 2gqmA22 ARG 207 HD2 -0.22 -0.02 -0.06 -0.04 3.22 2.87 2gqmA22 ARG 207 HD3 -0.27 0.12 -0.01 -0.04 3.22 3.02 2gqmA22 ASP 208 H -0.12 0.05 0.19 -0.55 8.40 7.97 2gqmA22 ASP 208 HA -0.09 0.18 0.79 -0.75 4.63 4.76 2gqmA22 ASP 208 HB2 -0.21 0.04 -0.05 -0.04 2.71 2.45 2gqmA22 ASP 208 HB3 -0.14 -0.06 -0.30 -0.04 2.70 2.16 2gqmA22 THR 209 H -0.05 0.18 0.15 -0.55 8.28 8.00 2gqmA22 THR 209 HA -0.02 0.22 0.78 -0.75 4.39 4.63 2gqmA22 THR 209 HB -0.00 -0.05 0.05 -0.04 4.32 4.27 2gqmA22 THR 209 HG23 -0.02 0.08 -0.24 -0.04 1.22 1.00 2gqmA22 LYS 210 H 0.01 0.26 0.10 -0.55 8.42 8.23 2gqmA22 LYS 210 HA 0.05 0.08 0.36 -0.75 4.32 4.06 2gqmA22 LYS 210 HB2 0.03 0.03 0.03 -0.04 1.87 1.92 2gqmA22 LYS 210 HB3 0.03 0.00 0.07 -0.04 1.79 1.85 2gqmA22 LYS 210 HG2 0.11 -0.04 -0.05 -0.04 1.46 1.44 2gqmA22 LYS 210 HG3 0.06 0.09 -0.17 -0.04 1.46 1.41 2gqmA22 LYS 210 HD2 0.06 -0.06 -0.42 -0.04 1.69 1.23 2gqmA22 LYS 210 HD3 0.10 0.19 -0.06 -0.04 1.68 1.87 2gqmA22 LYS 210 HE2 0.04 0.03 -0.10 -0.04 2.99 2.92 2gqmA22 LYS 210 HE3 0.03 -0.07 -0.07 -0.04 2.99 2.84 2gqmA22 GLU 211 H 0.02 0.09 -0.18 -0.55 8.60 7.98 2gqmA22 GLU 211 HA 0.04 0.18 0.43 -0.75 4.29 4.19 2gqmA22 GLU 211 HB2 0.01 -0.08 0.04 -0.04 2.09 2.02 2gqmA22 GLU 211 HB3 0.01 0.09 -0.05 -0.04 1.99 1.99 2gqmA22 GLU 211 HG2 0.01 0.04 -0.00 -0.04 2.34 2.35 2gqmA22 GLU 211 HG3 0.02 0.08 0.01 -0.04 2.34 2.41 2gqmA22 ALA 212 H -0.00 0.06 -0.18 -0.55 8.40 7.72 2gqmA22 ALA 212 HA -0.02 0.13 0.50 -0.75 4.34 4.19 2gqmA22 ALA 212 HB3 -0.06 0.01 0.14 -0.04 1.41 1.45 2gqmA22 ILE 213 H 0.02 0.55 -0.04 -0.55 8.25 8.23 2gqmA22 ILE 213 HA 0.19 -0.02 0.42 -0.75 4.18 4.01 2gqmA22 ILE 213 HB 0.08 0.09 0.08 -0.04 1.89 2.10 2gqmA22 ILE 213 HG12 0.04 -0.00 -0.03 -0.04 1.49 1.46 2gqmA22 ILE 213 HG13 0.07 0.01 -0.15 -0.04 1.21 1.10 2gqmA22 ILE 213 HG23 0.17 0.02 -0.16 -0.04 0.93 0.92 2gqmA22 ILE 213 HD13 0.33 -0.02 -0.07 -0.04 0.88 1.08 2gqmA22 ALA 214 H 0.05 0.46 -0.28 -0.55 8.40 8.09 2gqmA22 ALA 214 HA -0.11 -0.02 0.36 -0.75 4.34 3.82 2gqmA22 ALA 214 HB3 0.10 0.06 0.15 -0.04 1.41 1.67 2gqmA22 ASN 215 H 0.03 0.32 -0.58 -0.55 8.53 7.75 2gqmA22 ASN 215 HA -0.01 0.16 0.89 -0.75 4.76 5.05 2gqmA22 ASN 215 HB2 0.00 0.04 0.12 -0.04 2.88 3.00 2gqmA22 ASN 215 HB3 0.00 -0.01 0.14 -0.04 2.79 2.88 2gqmA22 ASN 215 HD21 -0.02 -0.02 -0.10 -0.04 7.03 6.85 2gqmA22 ASN 215 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.67 2gqmA22 TYR 216 H 0.11 0.49 0.16 -0.55 8.29 8.49 2gqmA22 TYR 216 HA -0.26 0.01 0.29 -0.75 4.56 3.84 2gqmA22 TYR 216 HB2 -0.02 0.07 0.10 -0.04 3.06 3.17 2gqmA22 TYR 216 HB3 0.06 0.03 0.13 -0.04 2.98 3.16 2gqmA22 TYR 216 HD2 0.03 -0.00 -0.04 -0.04 7.15 7.09 2gqmA22 TYR 216 HE2 0.05 -0.03 -0.10 -0.04 6.85 6.73 2gqmA22 VAL 217 H 0.07 0.72 -0.15 -0.55 8.24 8.33 2gqmA22 VAL 217 HA 0.10 -0.06 0.29 -0.75 4.13 3.71 2gqmA22 VAL 217 HB -0.16 0.07 -0.04 -0.04 2.12 1.95 2gqmA22 VAL 217 HG13 -0.19 0.03 -0.14 -0.04 0.97 0.63 2gqmA22 VAL 217 HG23 -0.27 -0.05 -0.10 -0.04 0.95 0.49 2gqmA22 LYS 218 H -0.06 0.38 -0.22 -0.55 8.42 7.96 2gqmA22 LYS 218 HA -0.03 0.28 0.49 -0.75 4.32 4.30 2gqmA22 LYS 218 HB2 -0.05 0.07 0.10 -0.04 1.87 1.95 2gqmA22 LYS 218 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.67 2gqmA22 LYS 218 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.41 2gqmA22 LYS 218 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 2gqmA22 LYS 218 HD2 0.02 -0.04 0.09 -0.04 1.69 1.71 2gqmA22 LYS 218 HD3 -0.03 0.06 0.13 -0.04 1.68 1.80 2gqmA22 LYS 218 HE2 -0.02 0.00 0.16 -0.04 2.99 3.09 2gqmA22 LYS 218 HE3 -0.00 -0.07 0.06 -0.04 2.99 2.94 2gqmA22 GLU 219 H -0.20 0.31 -0.22 -0.55 8.60 7.94 2gqmA22 GLU 219 HA -0.18 0.02 0.35 -0.75 4.29 3.73 2gqmA22 GLU 219 HB2 -0.56 0.10 0.10 -0.04 2.09 1.69 2gqmA22 GLU 219 HB3 -0.35 -0.06 0.05 -0.04 1.99 1.59 2gqmA22 GLU 219 HG2 -0.11 -0.02 -0.02 -0.04 2.34 2.14 2gqmA22 GLU 219 HG3 -0.11 0.09 -0.08 -0.04 2.34 2.20 2gqmA22 PHE 220 H -0.41 0.34 -0.31 -0.55 8.34 7.41 2gqmA22 PHE 220 HA -0.14 0.04 0.75 -0.75 4.62 4.52 2gqmA22 PHE 220 HB2 -0.16 0.14 0.08 -0.04 3.15 3.17 2gqmA22 PHE 220 HB3 -0.16 -0.07 -0.04 -0.04 3.06 2.74 2gqmA22 PHE 220 HD2 -0.27 0.03 -0.09 -0.04 7.28 6.91 2gqmA22 PHE 220 HE2 -0.71 -0.09 -0.10 -0.04 7.38 6.44 2gqmA22 PHE 220 HZ -1.32 -0.11 -0.10 -0.04 7.32 5.75 2gqmA22 SER 221 H 0.02 0.44 0.11 -0.55 8.46 8.49 2gqmA22 SER 221 HA 0.01 0.12 0.62 -0.75 4.49 4.48 2gqmA22 SER 221 HB2 0.01 -0.01 0.16 -0.04 3.95 4.07 2gqmA22 SER 221 HB3 0.03 0.16 -0.28 -0.04 3.93 3.80 2gqmA22 PRO 222 HA 0.02 0.16 0.70 -0.51 4.44 4.81 2gqmA22 PRO 222 HB2 0.01 0.03 0.12 -0.04 2.28 2.40 2gqmA22 PRO 222 HB3 0.00 0.02 0.12 -0.04 2.02 2.13 2gqmA22 PRO 222 HG2 0.00 0.04 -0.01 -0.04 2.03 2.01 2gqmA22 PRO 222 HG3 -0.00 0.03 0.06 -0.04 2.03 2.08 2gqmA22 PRO 222 HD2 0.00 0.08 0.24 -0.04 3.68 3.96 2gqmA22 PRO 222 HD3 -0.00 0.16 0.15 -0.04 3.65 3.92 2gqmA22 LYS 223 H 0.02 -0.04 -0.25 -0.55 8.42 7.59 2gqmA22 LYS 223 HA 0.02 0.20 0.79 -0.75 4.32 4.58 2gqmA22 LYS 223 HB2 0.00 -0.01 -0.08 -0.04 1.87 1.75 2gqmA22 LYS 223 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 2gqmA22 LYS 223 HG2 0.01 0.01 -0.10 -0.04 1.46 1.34 2gqmA22 LYS 223 HG3 0.00 0.01 0.05 -0.04 1.46 1.49 2gqmA22 LYS 223 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.62 2gqmA22 LYS 223 HD3 -0.00 0.09 -0.03 -0.04 1.68 1.70 2gqmA22 LYS 223 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2gqmA22 LYS 223 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2gqmA22 LEU 224 H 0.03 -0.05 -0.02 -0.55 8.37 7.78 2gqmA22 LEU 224 HA 0.04 0.20 0.52 -0.75 4.35 4.35 2gqmA22 LEU 224 HB2 0.02 -0.04 0.07 -0.04 1.64 1.65 2gqmA22 LEU 224 HB3 0.07 0.09 0.06 -0.04 1.64 1.82 2gqmA22 LEU 224 HG 0.06 0.16 0.02 -0.04 1.64 1.84 2gqmA22 LEU 224 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.60 2gqmA22 LEU 224 HD23 0.15 -0.04 -0.36 -0.04 0.89 0.60 2gqmA22 VAL 225 H 0.09 0.55 0.35 -0.55 8.24 8.69 2gqmA22 VAL 225 HA 0.28 0.12 0.85 -0.75 4.13 4.63 2gqmA22 VAL 225 HB 0.11 0.15 -0.06 -0.04 2.12 2.28 2gqmA22 VAL 225 HG13 0.13 0.02 -0.02 -0.04 0.97 1.06 2gqmA22 VAL 225 HG23 0.25 -0.02 -0.03 -0.04 0.95 1.11 2gqmA22 GLY 226 H 0.37 0.14 0.12 -0.55 8.43 8.51 2gqmA22 GLY 226 HA2 0.20 0.22 0.81 -0.51 4.01 4.73 2gqmA22 GLY 226 HA3 0.15 -0.01 0.27 -0.51 4.01 3.92 2gqmA22 LEU 227 H -0.00 0.72 0.34 -0.55 8.37 8.88 2gqmA22 LEU 227 HA 0.06 0.26 0.97 -0.75 4.35 4.89 2gqmA22 LEU 227 HB2 -0.11 0.05 -0.03 -0.04 1.64 1.52 2gqmA22 LEU 227 HB3 -0.04 -0.02 -0.12 -0.04 1.64 1.42 2gqmA22 LEU 227 HG 0.07 0.04 -0.39 -0.04 1.64 1.32 2gqmA22 LEU 227 HD13 0.21 -0.01 -0.37 -0.04 0.93 0.71 2gqmA22 LEU 227 HD23 -0.08 -0.01 -0.24 -0.04 0.89 0.52 2gqmA22 THR 228 H 0.01 0.78 0.37 -0.55 8.28 8.89 2gqmA22 THR 228 HA -0.06 0.15 0.59 -0.75 4.39 4.31 2gqmA22 THR 228 HB -0.01 -0.02 -0.09 -0.04 4.32 4.16 2gqmA22 THR 228 HG23 -0.06 0.03 0.03 -0.04 1.22 1.17 2gqmA22 GLY 229 H -0.03 0.32 0.15 -0.55 8.43 8.33 2gqmA22 GLY 229 HA2 0.00 0.08 0.25 -0.51 4.01 3.83 2gqmA22 GLY 229 HA3 0.00 -0.01 0.70 -0.51 4.01 4.19 2gqmA22 THR 230 H 0.00 0.09 0.23 -0.55 8.28 8.05 2gqmA22 THR 230 HA -0.00 0.30 0.73 -0.75 4.39 4.66 2gqmA22 THR 230 HB 0.01 -0.02 0.24 -0.04 4.32 4.51 2gqmA22 THR 230 HG23 0.00 0.06 0.10 -0.04 1.22 1.34 2gqmA22 ARG 231 H 0.01 0.24 0.21 -0.55 8.46 8.36 2gqmA22 ARG 231 HA 0.02 0.12 0.57 -0.75 4.34 4.30 2gqmA22 ARG 231 HB2 0.05 0.05 0.10 -0.04 1.90 2.06 2gqmA22 ARG 231 HB3 0.04 0.10 0.10 -0.04 1.80 2.00 2gqmA22 ARG 231 HG2 0.03 0.08 0.06 -0.04 1.67 1.81 2gqmA22 ARG 231 HG3 0.02 -0.10 0.15 -0.04 1.67 1.70 2gqmA22 ARG 231 HD2 0.03 -0.02 -0.36 -0.04 3.22 2.83 2gqmA22 ARG 231 HD3 0.03 0.06 -0.05 -0.04 3.22 3.22 2gqmA22 GLU 232 H 0.01 0.06 -0.17 -0.55 8.60 7.96 2gqmA22 GLU 232 HA 0.02 0.16 0.58 -0.75 4.29 4.29 2gqmA22 GLU 232 HB2 0.01 -0.05 0.09 -0.04 2.09 2.09 2gqmA22 GLU 232 HB3 0.01 0.09 0.04 -0.04 1.99 2.09 2gqmA22 GLU 232 HG2 0.01 0.08 0.03 -0.04 2.34 2.42 2gqmA22 GLU 232 HG3 0.01 0.06 0.03 -0.04 2.34 2.39 2gqmA22 GLU 233 H 0.01 0.02 -0.14 -0.55 8.60 7.94 2gqmA22 GLU 233 HA 0.02 0.16 0.55 -0.75 4.29 4.26 2gqmA22 GLU 233 HB2 0.01 -0.06 0.16 -0.04 2.09 2.15 2gqmA22 GLU 233 HB3 0.02 0.06 -0.11 -0.04 1.99 1.91 2gqmA22 GLU 233 HG2 0.02 -0.02 0.18 -0.04 2.34 2.48 2gqmA22 GLU 233 HG3 0.02 0.28 0.20 -0.04 2.34 2.80 2gqmA22 VAL 234 H 0.01 0.41 -0.21 -0.55 8.24 7.90 2gqmA22 VAL 234 HA -0.01 0.04 0.37 -0.75 4.13 3.78 2gqmA22 VAL 234 HB 0.02 0.06 0.11 -0.04 2.12 2.27 2gqmA22 VAL 234 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.79 2gqmA22 VAL 234 HG23 -0.04 0.04 -0.03 -0.04 0.95 0.88 2gqmA22 ASP 235 H 0.03 0.28 -0.40 -0.55 8.40 7.77 2gqmA22 ASP 235 HA 0.06 0.02 0.36 -0.75 4.63 4.32 2gqmA22 ASP 235 HB2 0.04 0.04 0.14 -0.04 2.71 2.89 2gqmA22 ASP 235 HB3 0.02 0.02 0.22 -0.04 2.70 2.92 2gqmA22 GLN 236 H 0.02 0.60 -0.06 -0.55 8.47 8.48 2gqmA22 GLN 236 HA -0.00 0.03 0.36 -0.75 4.36 3.99 2gqmA22 GLN 236 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2gqmA22 GLN 236 HB3 0.03 0.10 0.22 -0.04 2.02 2.33 2gqmA22 GLN 236 HG2 0.04 0.01 -0.35 -0.04 2.40 2.06 2gqmA22 GLN 236 HG3 -0.00 0.03 -0.01 -0.04 2.39 2.37 2gqmA22 GLN 236 HE21 0.07 0.14 0.09 -0.04 6.97 7.22 2gqmA22 GLN 236 HE22 0.05 0.53 0.18 -0.04 7.69 8.41 2gqmA22 VAL 237 H 0.04 0.52 -0.21 -0.55 8.24 8.04 2gqmA22 VAL 237 HA 0.11 0.09 0.29 -0.75 4.13 3.87 2gqmA22 VAL 237 HB 0.40 -0.02 -0.00 -0.04 2.12 2.46 2gqmA22 VAL 237 HG13 0.18 0.02 -0.03 -0.04 0.97 1.10 2gqmA22 VAL 237 HG23 0.12 0.03 -0.07 -0.04 0.95 0.99 2gqmA22 ALA 238 H -0.04 0.54 -0.15 -0.55 8.40 8.21 2gqmA22 ALA 238 HA -0.31 0.03 0.57 -0.75 4.34 3.87 2gqmA22 ALA 238 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.36 2gqmA22 ARG 239 H -0.01 0.62 -0.07 -0.55 8.46 8.45 2gqmA22 ARG 239 HA -0.01 -0.00 0.40 -0.75 4.34 3.97 2gqmA22 ARG 239 HB2 0.00 -0.04 0.10 -0.04 1.90 1.92 2gqmA22 ARG 239 HB3 -0.02 0.06 0.05 -0.04 1.80 1.85 2gqmA22 ARG 239 HG2 -0.03 0.05 -0.05 -0.04 1.67 1.61 2gqmA22 ARG 239 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 2gqmA22 ARG 239 HD2 -0.00 -0.05 -0.07 -0.04 3.22 3.07 2gqmA22 ARG 239 HD3 -0.01 -0.00 -0.07 -0.04 3.22 3.10 2gqmA22 ALA 240 H -0.05 0.60 -0.04 -0.55 8.40 8.37 2gqmA22 ALA 240 HA -0.17 0.08 0.51 -0.75 4.34 4.01 2gqmA22 ALA 240 HB3 -0.18 0.01 0.00 -0.04 1.41 1.19 2gqmA22 TYR 241 H -0.05 0.23 -0.13 -0.55 8.29 7.79 2gqmA22 TYR 241 HA -0.14 0.31 0.48 -0.75 4.56 4.46 2gqmA22 TYR 241 HB2 -0.06 0.02 0.07 -0.04 3.06 3.05 2gqmA22 TYR 241 HB3 -0.04 -0.03 0.10 -0.04 2.98 2.97 2gqmA22 TYR 241 HD2 -0.26 0.08 -0.08 -0.04 7.15 6.85 2gqmA22 TYR 241 HE2 -0.35 -0.04 -0.14 -0.04 6.85 6.27 2gqmA22 ARG 242 H -0.02 0.18 -0.76 -0.55 8.46 7.30 2gqmA22 ARG 242 HA 0.01 -0.00 0.30 -0.75 4.34 3.89 2gqmA22 ARG 242 HB2 0.01 0.12 -0.49 -0.04 1.90 1.49 2gqmA22 ARG 242 HB3 0.02 -0.08 0.12 -0.04 1.80 1.82 2gqmA22 ARG 242 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.59 2gqmA22 ARG 242 HG3 0.00 -0.12 0.08 -0.04 1.67 1.59 2gqmA22 ARG 242 HD2 -0.03 -0.13 0.05 -0.04 3.22 3.07 2gqmA22 ARG 242 HD3 -0.02 0.06 0.10 -0.04 3.22 3.31 2gqmA22 VAL 243 H -0.01 0.35 -0.21 -0.55 8.24 7.82 2gqmA22 VAL 243 HA 0.08 0.13 -0.12 -0.75 4.13 3.47 2gqmA22 VAL 243 HB -0.02 -0.07 0.06 -0.04 2.12 2.05 2gqmA22 VAL 243 HG13 -0.03 0.04 -0.07 -0.04 0.97 0.86 2gqmA22 VAL 243 HG23 -0.41 -0.02 -0.12 -0.04 0.95 0.36 2gqmA22 TYR 244 H 0.10 0.15 -0.20 -0.55 8.29 7.79 2gqmA22 TYR 244 HA 0.02 -0.03 0.39 -0.75 4.56 4.18 2gqmA22 TYR 244 HB2 -0.00 0.08 0.03 -0.04 3.06 3.13 2gqmA22 TYR 244 HB3 0.03 0.10 0.04 -0.04 2.98 3.11 2gqmA22 TYR 244 HD2 -0.00 -0.00 -0.07 -0.04 7.15 7.04 2gqmA22 TYR 244 HE2 -0.03 -0.03 -0.16 -0.04 6.85 6.60 2gqmA22 TYR 245 H -0.82 0.33 0.20 -0.55 8.29 7.45 2gqmA22 TYR 245 HA -0.67 0.06 0.38 -0.75 4.56 3.57 2gqmA22 TYR 245 HB2 -0.24 0.11 0.21 -0.04 3.06 3.11 2gqmA22 TYR 245 HB3 -0.20 0.04 -0.05 -0.04 2.98 2.74 2gqmA22 TYR 245 HD2 -0.20 -0.04 -0.22 -0.04 7.15 6.65 2gqmA22 TYR 245 HE2 -0.06 0.00 -0.09 -0.04 6.85 6.66 2gqmA22 SER 246 H -0.23 0.65 0.26 -0.55 8.46 8.59 2gqmA22 SER 246 HA -0.35 0.15 0.63 -0.75 4.49 4.16 2gqmA22 SER 246 HB2 -0.11 0.07 -0.18 -0.04 3.95 3.69 2gqmA22 SER 246 HB3 -0.05 -0.09 -0.01 -0.04 3.93 3.73 2gqmA22 PRO 247 HA -0.06 0.05 0.59 -0.51 4.44 4.51 2gqmA22 PRO 247 HB2 0.18 0.15 -0.08 -0.04 2.28 2.48 2gqmA22 PRO 247 HB3 0.22 -0.01 0.05 -0.04 2.02 2.24 2gqmA22 PRO 247 HG2 -0.01 0.02 0.03 -0.04 2.03 2.04 2gqmA22 PRO 247 HG3 0.05 0.03 0.04 -0.04 2.03 2.11 2gqmA22 PRO 247 HD2 -0.10 0.12 0.21 -0.04 3.68 3.86 2gqmA22 PRO 247 HD3 -0.15 0.13 0.12 -0.04 3.65 3.70 2gqmA22 GLY 248 H -0.01 0.56 0.26 -0.55 8.43 8.69 2gqmA22 GLY 248 HA2 -0.04 0.07 0.51 -0.51 4.01 4.04 2gqmA22 GLY 248 HA3 -0.04 -0.08 0.26 -0.51 4.01 3.63 2gqmA22 PRO 249 HA -0.12 0.12 0.24 -0.51 4.44 4.17 2gqmA22 PRO 249 HB2 -0.06 0.00 -0.04 -0.04 2.28 2.14 2gqmA22 PRO 249 HB3 -0.05 0.11 0.06 -0.04 2.02 2.10 2gqmA22 PRO 249 HG2 -0.05 -0.10 0.06 -0.04 2.03 1.90 2gqmA22 PRO 249 HG3 -0.04 0.09 0.05 -0.04 2.03 2.09 2gqmA22 PRO 249 HD2 -0.04 0.03 0.18 -0.04 3.68 3.80 2gqmA22 PRO 249 HD3 -0.04 0.26 0.24 -0.04 3.65 4.06 2gqmA22 LYS 250 H -0.14 0.19 0.10 -0.55 8.42 8.02 2gqmA22 LYS 250 HA -0.16 0.07 0.43 -0.75 4.32 3.91 2gqmA22 LYS 250 HB2 -0.09 0.02 0.16 -0.04 1.87 1.91 2gqmA22 LYS 250 HB3 -0.10 0.03 0.21 -0.04 1.79 1.90 2gqmA22 LYS 250 HG2 -0.19 -0.02 0.12 -0.04 1.46 1.32 2gqmA22 LYS 250 HG3 -0.13 0.01 0.08 -0.04 1.46 1.38 2gqmA22 LYS 250 HD2 -0.58 0.10 -0.00 -0.04 1.69 1.17 2gqmA22 LYS 250 HD3 -0.77 -0.02 0.06 -0.04 1.68 0.91 2gqmA22 LYS 250 HE2 -0.13 -0.02 0.05 -0.04 2.99 2.84 2gqmA22 LYS 250 HE3 -0.17 -0.05 0.10 -0.04 2.99 2.82 2gqmA22 ASP 251 H -0.07 0.51 -0.34 -0.55 8.40 7.95 2gqmA22 ASP 251 HA -0.03 0.21 0.34 -0.75 4.63 4.40 2gqmA22 ASP 251 HB2 -0.05 -0.09 -0.35 -0.04 2.71 2.17 2gqmA22 ASP 251 HB3 -0.04 0.03 -0.17 -0.04 2.70 2.48 2gqmA22 GLU 252 H -0.03 0.05 0.07 -0.55 8.60 8.15 2gqmA22 GLU 252 HA -0.01 0.18 0.56 -0.75 4.29 4.27 2gqmA22 GLU 252 HB2 -0.02 0.00 0.05 -0.04 2.09 2.09 2gqmA22 GLU 252 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.93 2gqmA22 GLU 252 HG2 0.00 0.01 -0.05 -0.04 2.34 2.27 2gqmA22 GLU 252 HG3 -0.00 0.04 0.07 -0.04 2.34 2.40 2gqmA22 ASP 253 H -0.01 -0.05 -0.20 -0.55 8.40 7.60 2gqmA22 ASP 253 HA -0.00 0.11 0.18 -0.75 4.63 4.16 2gqmA22 ASP 253 HB2 0.00 0.21 0.24 -0.04 2.71 3.11 2gqmA22 ASP 253 HB3 0.01 -0.09 0.06 -0.04 2.70 2.64 2gqmA22 GLU 254 H 0.01 0.19 0.06 -0.55 8.60 8.31 2gqmA22 GLU 254 HA -0.02 -0.01 0.17 -0.75 4.29 3.68 2gqmA22 GLU 254 HB2 0.01 0.10 -0.01 -0.04 2.09 2.15 2gqmA22 GLU 254 HB3 0.03 -0.02 -0.04 -0.04 1.99 1.92 2gqmA22 GLU 254 HG2 -0.01 0.12 0.14 -0.04 2.34 2.55 2gqmA22 GLU 254 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 2gqmA22 ASP 255 H -0.05 0.31 0.16 -0.55 8.40 8.27 2gqmA22 ASP 255 HA 0.13 0.13 0.42 -0.75 4.63 4.56 2gqmA22 ASP 255 HB2 0.05 0.17 -0.07 -0.04 2.71 2.83 2gqmA22 ASP 255 HB3 -0.00 0.02 -0.07 -0.04 2.70 2.60 2gqmA22 TYR 256 H -0.16 0.11 0.04 -0.55 8.29 7.73 2gqmA22 TYR 256 HA -0.14 0.25 0.37 -0.75 4.56 4.28 2gqmA22 TYR 256 HB2 -0.29 -0.02 -0.19 -0.04 3.06 2.52 2gqmA22 TYR 256 HB3 -0.47 -0.07 0.15 -0.04 2.98 2.55 2gqmA22 TYR 256 HD2 0.04 0.03 0.02 -0.04 7.15 7.20 2gqmA22 TYR 256 HE2 0.08 -0.03 0.02 -0.04 6.85 6.88 2gqmA22 ILE 257 H -0.01 0.03 0.07 -0.55 8.25 7.80 2gqmA22 ILE 257 HA 0.12 0.11 0.71 -0.75 4.18 4.37 2gqmA22 ILE 257 HB 0.08 0.01 0.16 -0.04 1.89 2.09 2gqmA22 ILE 257 HG12 0.03 0.03 0.05 -0.04 1.49 1.55 2gqmA22 ILE 257 HG13 -0.02 0.08 -0.00 -0.04 1.21 1.22 2gqmA22 ILE 257 HG23 -0.00 0.00 -0.05 -0.04 0.93 0.84 2gqmA22 ILE 257 HD13 0.07 -0.01 0.17 -0.04 0.88 1.07 2gqmA22 VAL 258 H -0.11 0.24 0.19 -0.55 8.24 8.01 2gqmA22 VAL 258 HA -0.24 0.13 0.85 -0.75 4.13 4.11 2gqmA22 VAL 258 HB -1.15 -0.00 -0.24 -0.04 2.12 0.68 2gqmA22 VAL 258 HG13 -0.48 -0.03 -0.16 -0.04 0.97 0.26 2gqmA22 VAL 258 HG23 -0.64 0.05 -0.06 -0.04 0.95 0.26 2gqmA22 ASP 259 H -0.18 0.78 0.35 -0.55 8.40 8.80 2gqmA22 ASP 259 HA -0.13 0.15 0.80 -0.75 4.63 4.69 2gqmA22 ASP 259 HB2 -0.01 0.01 0.06 -0.04 2.71 2.73 2gqmA22 ASP 259 HB3 -0.03 0.02 0.13 -0.04 2.70 2.78 2gqmA22 HIS 260 H 0.16 0.29 0.15 -0.55 8.41 8.47 2gqmA22 HIS 260 HA -0.04 0.20 0.78 -0.75 4.63 4.81 2gqmA22 HIS 260 HB2 0.04 0.00 0.07 -0.04 3.26 3.34 2gqmA22 HIS 260 HB3 -0.03 0.08 -0.22 -0.04 3.20 2.98 2gqmA22 HIS 260 HD2 0.07 -0.05 -0.09 -0.04 6.97 6.86 2gqmA22 HIS 260 HE1 0.10 0.02 0.02 -0.04 7.75 7.84 2gqmA22 THR 261 H 0.18 0.58 0.27 -0.55 8.28 8.76 2gqmA22 THR 261 HA 0.17 0.05 0.51 -0.75 4.39 4.37 2gqmA22 THR 261 HB 0.11 -0.03 0.07 -0.04 4.32 4.43 2gqmA22 THR 261 HG23 0.24 0.01 0.14 -0.04 1.22 1.56 2gqmA22 ILE 262 H -0.01 0.01 -0.30 -0.55 8.25 7.41 2gqmA22 ILE 262 HA 0.01 0.07 0.36 -0.75 4.18 3.86 2gqmA22 ILE 262 HB -0.62 -0.01 -0.02 -0.04 1.89 1.20 2gqmA22 ILE 262 HG12 0.06 0.03 0.01 -0.04 1.49 1.55 2gqmA22 ILE 262 HG13 -0.05 -0.05 -0.01 -0.04 1.21 1.06 2gqmA22 ILE 262 HG23 0.03 0.01 0.01 -0.04 0.93 0.93 2gqmA22 ILE 262 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.76 2gqmA22 ILE 263 H 0.18 0.10 0.07 -0.55 8.25 8.04 2gqmA22 ILE 263 HA 0.12 0.22 0.98 -0.75 4.18 4.75 2gqmA22 ILE 263 HB 0.13 -0.04 0.04 -0.04 1.89 1.98 2gqmA22 ILE 263 HG12 0.09 0.03 -0.46 -0.04 1.49 1.12 2gqmA22 ILE 263 HG13 0.05 0.02 -0.04 -0.04 1.21 1.20 2gqmA22 ILE 263 HG23 -0.09 0.02 -0.00 -0.04 0.93 0.82 2gqmA22 ILE 263 HD13 0.14 -0.00 -0.01 -0.04 0.88 0.97 2gqmA22 MET 264 H 0.04 0.67 0.29 -0.55 8.47 8.93 2gqmA22 MET 264 HA 0.14 0.20 0.94 -0.75 4.52 5.05 2gqmA22 MET 264 HB2 0.15 -0.20 -0.19 -0.04 2.15 1.87 2gqmA22 MET 264 HB3 0.13 0.11 -0.05 -0.04 2.03 2.19 2gqmA22 MET 264 HG2 0.12 -0.01 -0.18 -0.04 2.63 2.53 2gqmA22 MET 264 HG3 0.11 -0.06 -0.51 -0.04 2.56 2.06 2gqmA22 MET 264 HE3 -0.05 0.02 -0.15 -0.04 2.10 1.88 2gqmA22 TYR 265 H 0.13 0.62 0.38 -0.55 8.29 8.86 2gqmA22 TYR 265 HA 0.01 0.19 1.11 -0.75 4.56 5.11 2gqmA22 TYR 265 HB2 -0.14 -0.06 0.11 -0.04 3.06 2.93 2gqmA22 TYR 265 HB3 -0.11 0.08 0.02 -0.04 2.98 2.93 2gqmA22 TYR 265 HD2 -0.11 -0.02 -0.03 -0.04 7.15 6.95 2gqmA22 TYR 265 HE2 -0.20 0.00 -0.08 -0.04 6.85 6.53 2gqmA22 LEU 266 H 0.12 0.69 0.38 -0.55 8.37 9.02 2gqmA22 LEU 266 HA 0.22 0.27 0.92 -0.75 4.35 5.01 2gqmA22 LEU 266 HB2 0.24 -0.03 -0.08 -0.04 1.64 1.73 2gqmA22 LEU 266 HB3 0.07 -0.23 0.17 -0.04 1.64 1.61 2gqmA22 LEU 266 HG 0.47 0.03 -0.05 -0.04 1.64 2.06 2gqmA22 LEU 266 HD13 0.36 -0.01 -0.12 -0.04 0.93 1.12 2gqmA22 LEU 266 HD23 0.18 0.02 -0.26 -0.04 0.89 0.79 2gqmA22 ILE 267 H 0.10 0.72 0.25 -0.55 8.25 8.78 2gqmA22 ILE 267 HA -0.04 0.02 0.70 -0.75 4.18 4.11 2gqmA22 ILE 267 HB 0.07 -0.00 -0.06 -0.04 1.89 1.85 2gqmA22 ILE 267 HG12 0.16 0.00 -0.14 -0.04 1.49 1.47 2gqmA22 ILE 267 HG13 0.14 0.10 -0.32 -0.04 1.21 1.08 2gqmA22 ILE 267 HG23 -0.00 0.03 -0.39 -0.04 0.93 0.53 2gqmA22 ILE 267 HD13 0.13 -0.01 -0.26 -0.04 0.88 0.70 2gqmA22 GLY 268 H -0.32 0.11 -0.02 -0.55 8.43 7.65 2gqmA22 GLY 268 HA2 -0.98 0.20 0.68 -0.51 4.01 3.41 2gqmA22 GLY 268 HA3 -0.92 0.07 0.24 -0.51 4.01 2.89 2gqmA22 PRO 269 HA -0.13 -0.05 0.43 -0.51 4.44 4.18 2gqmA22 PRO 269 HB2 -0.03 -0.01 0.19 -0.04 2.28 2.39 2gqmA22 PRO 269 HB3 -0.11 0.24 -0.14 -0.04 2.02 1.98 2gqmA22 PRO 269 HG2 -0.04 -0.04 0.08 -0.04 2.03 1.99 2gqmA22 PRO 269 HG3 -0.11 0.17 -0.00 -0.04 2.03 2.05 2gqmA22 PRO 269 HD2 -0.91 0.05 0.10 -0.04 3.68 2.88 2gqmA22 PRO 269 HD3 -1.22 0.19 0.08 -0.04 3.65 2.67 2gqmA22 ASP 270 H -0.13 0.43 0.03 -0.55 8.40 8.18 2gqmA22 ASP 270 HA -0.02 0.09 0.62 -0.75 4.63 4.58 2gqmA22 ASP 270 HB2 0.03 0.10 -0.54 -0.04 2.71 2.26 2gqmA22 ASP 270 HB3 -0.17 -0.06 -0.11 -0.04 2.70 2.31 2gqmA22 GLY 271 H -0.14 0.19 0.06 -0.55 8.43 7.99 2gqmA22 GLY 271 HA2 -0.03 -0.01 0.26 -0.51 4.01 3.71 2gqmA22 GLY 271 HA3 -0.05 0.17 0.69 -0.51 4.01 4.31 2gqmA22 GLU 272 H 0.03 0.08 0.05 -0.55 8.60 8.21 2gqmA22 GLU 272 HA 0.17 -0.03 0.32 -0.75 4.29 4.00 2gqmA22 GLU 272 HB2 -0.12 0.14 -0.34 -0.04 2.09 1.73 2gqmA22 GLU 272 HB3 -0.00 0.06 0.07 -0.04 1.99 2.08 2gqmA22 GLU 272 HG2 0.02 0.07 -0.02 -0.04 2.34 2.36 2gqmA22 GLU 272 HG3 0.13 -0.10 0.04 -0.04 2.34 2.37 2gqmA22 PHE 273 H -0.23 0.47 0.48 -0.55 8.34 8.51 2gqmA22 PHE 273 HA 0.01 0.17 0.69 -0.75 4.62 4.73 2gqmA22 PHE 273 HB2 0.13 0.01 0.12 -0.04 3.15 3.37 2gqmA22 PHE 273 HB3 -0.00 0.09 -0.13 -0.04 3.06 2.97 2gqmA22 PHE 273 HD2 0.14 -0.04 -0.28 -0.04 7.28 7.06 2gqmA22 PHE 273 HE2 0.07 -0.04 -0.04 -0.04 7.38 7.33 2gqmA22 PHE 273 HZ 0.05 0.04 -0.00 -0.04 7.32 7.37 2gqmA22 LEU 274 H 0.15 0.47 0.40 -0.55 8.37 8.84 2gqmA22 LEU 274 HA -0.11 0.15 0.85 -0.75 4.35 4.49 2gqmA22 LEU 274 HB2 -0.26 -0.14 -0.19 -0.04 1.64 1.00 2gqmA22 LEU 274 HB3 -0.21 -0.01 -0.05 -0.04 1.64 1.33 2gqmA22 LEU 274 HG -0.53 -0.01 -0.05 -0.04 1.64 1.01 2gqmA22 LEU 274 HD13 -0.40 0.00 -0.01 -0.04 0.93 0.48 2gqmA22 LEU 274 HD23 -0.33 0.01 0.06 -0.04 0.89 0.59 2gqmA22 ASP 275 H 0.06 0.23 0.40 -0.55 8.40 8.54 2gqmA22 ASP 275 HA 0.05 0.16 0.63 -0.75 4.63 4.71 2gqmA22 ASP 275 HB2 -0.19 0.10 -0.24 -0.04 2.71 2.33 2gqmA22 ASP 275 HB3 -0.17 -0.05 -0.06 -0.04 2.70 2.39 2gqmA22 TYR 276 H -0.34 0.24 0.23 -0.55 8.29 7.86 2gqmA22 TYR 276 HA -0.43 0.10 1.01 -0.75 4.56 4.49 2gqmA22 TYR 276 HB2 -0.58 0.18 0.24 -0.04 3.06 2.86 2gqmA22 TYR 276 HB3 -0.40 -0.02 -0.06 -0.04 2.98 2.45 2gqmA22 TYR 276 HD2 -0.17 0.02 -0.02 -0.04 7.15 6.94 2gqmA22 TYR 276 HE2 -0.06 0.01 -0.04 -0.04 6.85 6.71 2gqmA22 PHE 277 H -0.09 0.64 0.25 -0.55 8.34 8.58 2gqmA22 PHE 277 HA -0.20 0.16 0.73 -0.75 4.62 4.56 2gqmA22 PHE 277 HB2 -0.06 -0.01 -0.08 -0.04 3.15 2.95 2gqmA22 PHE 277 HB3 -0.09 -0.07 0.13 -0.04 3.06 2.99 2gqmA22 PHE 277 HD2 -0.06 -0.01 -0.15 -0.04 7.28 7.03 2gqmA22 PHE 277 HE2 0.03 0.02 -0.10 -0.04 7.38 7.28 2gqmA22 PHE 277 HZ 0.11 0.03 -0.06 -0.04 7.32 7.35 2gqmA22 GLY 278 H 0.10 0.18 0.19 -0.55 8.43 8.35 2gqmA22 GLY 278 HA2 -0.03 -0.02 0.30 -0.51 4.01 3.75 2gqmA22 GLY 278 HA3 0.06 0.31 0.98 -0.51 4.01 4.85 2gqmA22 GLN 279 H 0.03 0.64 0.29 -0.55 8.47 8.89 2gqmA22 GLN 279 HA 0.00 -0.04 0.20 -0.75 4.36 3.77 2gqmA22 GLN 279 HB2 0.02 -0.02 0.20 -0.04 2.15 2.31 2gqmA22 GLN 279 HB3 0.04 0.12 0.28 -0.04 2.02 2.42 2gqmA22 GLN 279 HG2 0.04 -0.01 0.05 -0.04 2.40 2.44 2gqmA22 GLN 279 HG3 0.03 0.01 -0.06 -0.04 2.39 2.33 2gqmA22 GLN 279 HE21 0.01 0.01 0.02 -0.04 6.97 6.96 2gqmA22 GLN 279 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 2gqmA22 ASN 280 H 0.00 0.32 0.30 -0.55 8.53 8.60 2gqmA22 ASN 280 HA 0.01 -0.02 0.21 -0.75 4.76 4.21 2gqmA22 ASN 280 HB2 0.01 -0.05 0.09 -0.04 2.88 2.88 2gqmA22 ASN 280 HB3 0.02 0.16 0.38 -0.04 2.79 3.32 2gqmA22 ASN 280 HD21 0.05 0.44 -0.46 -0.04 7.03 7.02 2gqmA22 ASN 280 HD22 0.06 -0.02 -0.24 -0.04 7.74 7.50 2gqmA22 LYS 281 H -0.00 0.28 0.08 -0.55 8.42 8.23 2gqmA22 LYS 281 HA 0.00 0.06 0.68 -0.75 4.32 4.31 2gqmA22 LYS 281 HB2 0.12 -0.02 0.19 -0.04 1.87 2.12 2gqmA22 LYS 281 HB3 0.11 -0.02 -0.04 -0.04 1.79 1.81 2gqmA22 LYS 281 HG2 -0.02 0.01 0.01 -0.04 1.46 1.43 2gqmA22 LYS 281 HG3 -0.10 -0.00 0.00 -0.04 1.46 1.32 2gqmA22 LYS 281 HD2 -0.13 0.08 0.15 -0.04 1.69 1.75 2gqmA22 LYS 281 HD3 0.23 -0.04 -0.01 -0.04 1.68 1.82 2gqmA22 LYS 281 HE2 -0.13 -0.03 0.02 -0.04 2.99 2.80 2gqmA22 LYS 281 HE3 -0.47 -0.01 0.04 -0.04 2.99 2.51 2gqmA22 ARG 282 H -0.01 0.18 0.19 -0.55 8.46 8.26 2gqmA22 ARG 282 HA -0.03 0.07 0.42 -0.75 4.34 4.05 2gqmA22 ARG 282 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.88 2gqmA22 ARG 282 HB3 -0.03 -0.01 0.05 -0.04 1.80 1.77 2gqmA22 ARG 282 HG2 -0.01 -0.00 0.03 -0.04 1.67 1.65 2gqmA22 ARG 282 HG3 -0.01 0.06 -0.03 -0.04 1.67 1.65 2gqmA22 ARG 282 HD2 -0.01 0.06 0.24 -0.04 3.22 3.47 2gqmA22 ARG 282 HD3 -0.01 -0.06 0.10 -0.04 3.22 3.20 2gqmA22 LYS 283 H -0.06 0.18 0.15 -0.55 8.42 8.13 2gqmA22 LYS 283 HA -0.12 0.10 0.23 -0.75 4.32 3.78 2gqmA22 LYS 283 HB2 -0.08 0.02 0.17 -0.04 1.87 1.94 2gqmA22 LYS 283 HB3 -0.07 -0.05 0.15 -0.04 1.79 1.78 2gqmA22 LYS 283 HG2 -0.12 0.09 -0.01 -0.04 1.46 1.38 2gqmA22 LYS 283 HG3 -0.08 -0.00 0.04 -0.04 1.46 1.38 2gqmA22 LYS 283 HD2 -0.07 -0.04 -0.08 -0.04 1.69 1.46 2gqmA22 LYS 283 HD3 -0.10 -0.05 -0.44 -0.04 1.68 1.05 2gqmA22 LYS 283 HE2 -0.10 0.17 -0.22 -0.04 2.99 2.80 2gqmA22 LYS 283 HE3 -0.07 -0.02 -0.11 -0.04 2.99 2.74 2gqmA22 GLY 284 H -0.06 0.13 0.07 -0.55 8.43 8.03 2gqmA22 GLY 284 HA2 -0.08 0.06 0.30 -0.51 4.01 3.78 2gqmA22 GLY 284 HA3 -0.06 0.08 0.34 -0.51 4.01 3.87 2gqmA22 GLU 285 H -0.05 0.61 -0.15 -0.55 8.60 8.46 2gqmA22 GLU 285 HA -0.03 0.04 0.46 -0.75 4.29 4.01 2gqmA22 GLU 285 HB2 -0.01 0.06 -0.03 -0.04 2.09 2.06 2gqmA22 GLU 285 HB3 0.01 0.00 0.06 -0.04 1.99 2.02 2gqmA22 GLU 285 HG2 -0.02 0.02 0.04 -0.04 2.34 2.34 2gqmA22 GLU 285 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 2gqmA22 ILE 286 H -0.13 0.54 -0.33 -0.55 8.25 7.78 2gqmA22 ILE 286 HA -0.27 0.05 0.44 -0.75 4.18 3.64 2gqmA22 ILE 286 HB -0.32 0.11 0.11 -0.04 1.89 1.74 2gqmA22 ILE 286 HG12 -0.64 -0.04 -0.06 -0.04 1.49 0.71 2gqmA22 ILE 286 HG13 -0.22 0.01 -0.16 -0.04 1.21 0.81 2gqmA22 ILE 286 HG23 -1.02 -0.00 -0.12 -0.04 0.93 -0.26 2gqmA22 ILE 286 HD13 -0.30 -0.00 -0.04 -0.04 0.88 0.49 2gqmA22 ALA 287 H -0.14 0.19 -0.12 -0.55 8.40 7.78 2gqmA22 ALA 287 HA -0.12 0.07 0.42 -0.75 4.34 3.96 2gqmA22 ALA 287 HB3 -0.10 0.06 0.01 -0.04 1.41 1.34 2gqmA22 ALA 288 H -0.06 0.42 -0.12 -0.55 8.40 8.10 2gqmA22 ALA 288 HA -0.05 0.09 0.42 -0.75 4.34 4.04 2gqmA22 ALA 288 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 2gqmA22 SER 289 H 0.00 0.51 -0.22 -0.55 8.46 8.20 2gqmA22 SER 289 HA -0.08 0.07 0.68 -0.75 4.49 4.40 2gqmA22 SER 289 HB2 0.09 -0.05 0.05 -0.04 3.95 4.00 2gqmA22 SER 289 HB3 0.06 -0.03 0.12 -0.04 3.93 4.03 2gqmA22 ILE 290 H 0.06 0.62 -0.05 -0.55 8.25 8.33 2gqmA22 ILE 290 HA 0.29 -0.04 0.44 -0.75 4.18 4.11 2gqmA22 ILE 290 HB -0.06 0.08 0.15 -0.04 1.89 2.01 2gqmA22 ILE 290 HG12 0.45 -0.05 -0.03 -0.04 1.49 1.82 2gqmA22 ILE 290 HG13 0.34 0.03 0.03 -0.04 1.21 1.56 2gqmA22 ILE 290 HG23 -0.40 -0.00 -0.10 -0.04 0.93 0.38 2gqmA22 ILE 290 HD13 0.04 -0.03 -0.14 -0.04 0.88 0.72 2gqmA22 ALA 291 H -0.08 0.55 -0.28 -0.55 8.40 8.05 2gqmA22 ALA 291 HA -0.09 0.03 0.33 -0.75 4.34 3.86 2gqmA22 ALA 291 HB3 -0.06 0.05 0.07 -0.04 1.41 1.43 2gqmA22 THR 292 H -0.12 0.39 -0.58 -0.55 8.28 7.42 2gqmA22 THR 292 HA -0.02 0.09 0.74 -0.75 4.39 4.44 2gqmA22 THR 292 HB -0.31 0.13 0.21 -0.04 4.32 4.31 2gqmA22 THR 292 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.12 2gqmA22 HIS 293 H -0.16 0.33 0.06 -0.55 8.41 8.10 2gqmA22 HIS 293 HA 0.27 0.01 0.40 -0.75 4.63 4.55 2gqmA22 HIS 293 HB2 0.46 0.09 0.13 -0.04 3.26 3.91 2gqmA22 HIS 293 HB3 0.45 -0.05 0.07 -0.04 3.20 3.63 2gqmA22 HIS 293 HD2 0.31 -0.06 -0.16 -0.04 6.97 7.02 2gqmA22 HIS 293 HE1 0.08 -0.01 -0.01 -0.04 7.75 7.78 2gqmA22 MET 294 H 0.14 0.53 -0.19 -0.55 8.47 8.40 2gqmA22 MET 294 HA 0.23 0.22 0.38 -0.75 4.52 4.60 2gqmA22 MET 294 HB2 -0.21 -0.01 -0.05 -0.04 2.15 1.84 2gqmA22 MET 294 HB3 -0.03 0.11 -0.10 -0.04 2.03 1.98 2gqmA22 MET 294 HG2 -0.00 0.01 -0.06 -0.04 2.63 2.54 2gqmA22 MET 294 HG3 -0.18 -0.09 -0.12 -0.04 2.56 2.13 2gqmA22 MET 294 HE3 -0.00 0.06 -0.19 -0.04 2.10 1.92 2gqmA22 ARG 295 H 0.15 0.30 -0.65 -0.55 8.46 7.71 2gqmA22 ARG 295 HA 0.07 0.02 0.46 -0.75 4.34 4.13 2gqmA22 ARG 295 HB2 0.05 0.05 0.13 -0.04 1.90 2.09 2gqmA22 ARG 295 HB3 0.08 0.07 0.14 -0.04 1.80 2.05 2gqmA22 ARG 295 HG2 0.04 -0.05 -0.07 -0.04 1.67 1.55 2gqmA22 ARG 295 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 2gqmA22 ARG 295 HD2 0.02 0.03 0.05 -0.04 3.22 3.29 2gqmA22 ARG 295 HD3 0.04 -0.02 0.03 -0.04 3.22 3.23 2gqmA22 PRO 296 HA -0.00 0.06 0.67 -0.51 4.44 4.66 2gqmA22 PRO 296 HB2 -0.18 -0.02 0.01 -0.04 2.28 2.04 2gqmA22 PRO 296 HB3 0.00 -0.04 0.09 -0.04 2.02 2.03 2gqmA22 PRO 296 HG2 0.36 0.07 0.21 -0.04 2.03 2.63 2gqmA22 PRO 296 HG3 0.19 -0.05 0.09 -0.04 2.03 2.22 2gqmA22 PRO 296 HD2 0.23 0.17 0.13 -0.04 3.68 4.16 2gqmA22 PRO 296 HD3 0.12 0.03 0.07 -0.04 3.65 3.83 2gqmA22 TYR 297 H 0.39 0.47 0.09 -0.55 8.29 8.69 2gqmA22 TYR 297 HA 0.11 -0.02 0.58 -0.75 4.56 4.48 2gqmA22 TYR 297 HB2 0.30 0.11 0.10 -0.04 3.06 3.54 2gqmA22 TYR 297 HB3 0.04 0.02 0.00 -0.04 2.98 3.00 2gqmA22 TYR 297 HD2 -0.01 0.08 0.03 -0.04 7.15 7.21 2gqmA22 TYR 297 HE2 -0.06 -0.00 -0.04 -0.04 6.85 6.70 2gqmA22 ARG 298 H 0.22 0.03 0.13 -0.55 8.46 8.29 2gqmA22 ARG 298 HA 0.19 0.24 0.19 -0.75 4.34 4.20 2gqmA22 ARG 298 HB2 0.13 -0.02 0.04 -0.04 1.90 2.01 2gqmA22 ARG 298 HB3 0.11 -0.26 0.05 -0.04 1.80 1.65 2gqmA22 ARG 298 HG2 0.07 0.06 0.03 -0.04 1.67 1.78 2gqmA22 ARG 298 HG3 0.06 -0.03 0.01 -0.04 1.67 1.66 2gqmA22 ARG 298 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.23 2gqmA22 ARG 298 HD3 0.09 0.17 -0.29 -0.04 3.22 3.15 2gqmA22 LYS 299 H 0.11 -0.08 0.08 -0.55 8.42 7.97 2gqmA22 LYS 299 HA 0.11 0.16 0.78 -0.75 4.32 4.62 2gqmA22 LYS 299 HB2 0.03 -0.23 0.20 -0.04 1.87 1.82 2gqmA22 LYS 299 HB3 -0.01 0.38 0.06 -0.04 1.79 2.18 2gqmA22 LYS 299 HG2 -0.13 -0.05 -0.12 -0.04 1.46 1.12 2gqmA22 LYS 299 HG3 0.01 0.11 -0.12 -0.04 1.46 1.41 2gqmA22 LYS 299 HD2 -0.07 0.09 -0.55 -0.04 1.69 1.12 2gqmA22 LYS 299 HD3 -0.10 -0.06 -0.29 -0.04 1.68 1.20 2gqmA22 LYS 299 HE2 -0.01 0.03 -0.06 -0.04 2.99 2.91 2gqmA22 LYS 299 HE3 -0.01 -0.13 0.00 -0.04 2.99 2.82 2gqmA22 LYS 300 H 0.05 -0.23 0.20 -0.55 8.42 7.89 2gqmA22 LYS 300 HA 0.06 0.17 0.66 -0.75 4.32 4.46 2gqmA22 LYS 300 HB2 0.02 0.04 0.09 -0.04 1.87 1.98 2gqmA22 LYS 300 HB3 0.02 -0.05 0.04 -0.04 1.79 1.77 2gqmA22 LYS 300 HG2 0.03 -0.05 0.02 -0.04 1.46 1.42 2gqmA22 LYS 300 HG3 0.03 0.05 -0.68 -0.04 1.46 0.82 2gqmA22 LYS 300 HD2 -0.00 0.10 -0.08 -0.04 1.69 1.66 2gqmA22 LYS 300 HD3 0.01 -0.13 -0.02 -0.04 1.68 1.50 2gqmA22 LYS 300 HE2 0.01 -0.15 0.04 -0.04 2.99 2.85 2gqmA22 LYS 300 HE3 0.02 0.11 0.14 -0.04 2.99 3.22 2gqmA22 SER 301 H 0.03 0.00 0.13 -0.55 8.46 8.09 2gqmA22 SER 301 HA 0.04 0.19 -0.30 -0.75 4.49 3.67 2gqmA22 SER 301 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 2gqmA22 SER 301 HB3 0.03 0.02 0.09 -0.04 3.93 4.03