============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TRP 7 1.040 71.336 44.197 22.140 -99.200 -91.000 TRP6 7 1.020 72.596 45.183 23.894 -99.200 -91.000 PHE 8 1.000 64.949 44.813 25.353 -99.200 -91.000 HIS 19 0.900 82.935 49.209 28.970 -99.200 -91.000 HIS 20 0.900 83.041 48.686 23.234 -99.200 -91.000 HIS 30 0.900 87.153 68.873 37.262 -99.200 -91.000 PHE 33 1.000 91.830 71.668 31.429 -99.200 -91.000 TYR 38 0.840 91.792 65.227 39.996 -99.200 -91.000 PHE 50 1.000 87.775 53.499 30.055 -99.200 -91.000 TYR 52 0.840 83.458 44.900 37.465 -99.200 -91.000 HIS 54 0.900 77.529 40.419 36.167 -99.200 -91.000 HIS 60 0.900 89.365 46.710 48.820 -99.200 -91.000 TYR 63 0.840 89.643 56.220 47.140 -99.200 -91.000 TRP 71 1.040 84.981 60.355 52.862 -99.200 -91.000 TRP6 71 1.020 83.284 59.419 51.509 -99.200 -91.000 TYR 75 0.840 80.970 60.987 56.482 -99.200 -91.000 TYR 82 0.840 73.557 63.887 54.546 -99.200 -91.000 HIS 85 0.900 68.196 71.405 55.364 -99.200 -91.000 HIS 90 0.900 70.996 60.466 52.715 -99.200 -91.000 PHE 94 1.000 75.723 59.126 55.754 -99.200 -91.000 TYR 100 0.840 75.187 46.199 60.216 -99.200 -91.000 TYR 103 0.840 79.044 55.103 53.326 -99.200 -91.000 PHE 117 1.000 74.463 48.533 53.353 -99.200 -91.000 PHE 124 1.000 69.610 49.298 42.467 -99.200 -91.000 PHE 143 1.000 69.857 43.572 33.081 -99.200 -91.000 PHE 146 1.000 74.511 54.727 41.095 -99.200 -91.000 TYR 151 0.840 85.857 60.412 38.802 -99.200 -91.000 HIS 154 0.900 92.471 69.613 42.078 -99.200 -91.000 HIS 160 0.900 80.566 73.262 41.649 -99.200 -91.000 HIS 168 0.900 75.954 62.636 42.717 -99.200 -91.000 HIS 173 0.900 72.808 58.756 42.573 -99.200 -91.000 PHE 182 1.000 65.494 56.181 45.259 -99.200 -91.000 PHE 185 1.000 60.815 56.506 41.268 -99.200 -91.000 TYR 208 0.840 68.578 58.730 37.308 -99.200 -91.000 TRP 209 1.040 67.743 67.164 36.303 -99.200 -91.000 TRP6 209 1.020 70.102 67.294 36.153 -99.200 -91.000 PHE 210 1.000 63.175 68.308 36.724 -99.200 -91.000 PHE 214 1.000 69.880 68.042 40.905 -99.200 -91.000 TYR 226 0.840 63.063 61.476 45.924 -99.200 -91.000 TYR 234 0.840 76.550 73.580 53.613 -99.200 -91.000 HIS 239 0.900 67.599 76.947 45.355 -99.200 -91.000 PHE 250 1.000 57.092 61.931 39.839 -99.200 -91.000 TYR 260 0.840 67.431 68.263 32.764 -99.200 -91.000 TYR 265 0.840 72.751 76.092 44.326 -99.200 -91.000 TYR 269 0.840 64.830 71.681 43.600 -99.200 -91.000 PHE 270 1.000 58.233 68.343 38.444 -99.200 -91.000 PHE 275 1.000 60.905 57.918 48.219 -99.200 -91.000 TYR 285 0.840 56.179 58.599 31.454 -99.200 -91.000 PHE 293 1.000 59.339 44.989 24.317 -99.200 -91.000 PHE 297 1.000 66.050 41.720 38.009 -99.200 -91.000 TYR 300 0.840 63.923 32.905 42.024 -99.200 -91.000 HIS 311 0.900 54.812 29.568 26.686 -99.200 -91.000 HIS 325 0.900 49.428 27.193 45.381 -99.200 -91.000 HIS 329 0.900 51.226 25.705 51.859 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2tohA1 ARG 160 HA 0.06 -0.04 0.20 -0.75 4.34 3.82 2tohA1 ARG 160 HB2 0.08 -0.05 0.07 -0.04 1.90 1.96 2tohA1 ARG 160 HB3 0.11 -0.01 0.04 -0.04 1.80 1.90 2tohA1 ARG 160 HG2 0.08 0.03 -0.21 -0.04 1.67 1.53 2tohA1 ARG 160 HG3 0.06 -0.01 0.03 -0.04 1.67 1.71 2tohA1 ARG 160 HD2 0.12 0.03 -0.05 -0.04 3.22 3.28 2tohA1 ARG 160 HD3 0.08 0.01 -0.03 -0.04 3.22 3.24 2tohA1 GLU 161 H 0.12 0.12 0.09 -0.55 8.60 8.38 2tohA1 GLU 161 HA 0.08 0.17 0.81 -0.75 4.29 4.60 2tohA1 GLU 161 HB2 0.19 0.11 0.13 -0.04 2.09 2.48 2tohA1 GLU 161 HB3 0.18 -0.19 0.37 -0.04 1.99 2.31 2tohA1 GLU 161 HG2 0.25 -0.17 0.14 -0.04 2.34 2.52 2tohA1 GLU 161 HG3 0.11 0.08 -0.16 -0.04 2.34 2.33 2tohA1 ASP 162 H 0.11 0.04 -0.15 -0.55 8.40 7.86 2tohA1 ASP 162 HA 0.06 0.23 0.66 -0.75 4.63 4.83 2tohA1 ASP 162 HB2 0.08 0.00 -0.18 -0.04 2.71 2.57 2tohA1 ASP 162 HB3 0.08 0.08 0.01 -0.04 2.70 2.83 2tohA1 LYS 163 H 0.06 0.11 0.08 -0.55 8.42 8.12 2tohA1 LYS 163 HA 0.05 0.06 0.43 -0.75 4.32 4.11 2tohA1 LYS 163 HB2 0.05 -0.03 0.12 -0.04 1.87 1.98 2tohA1 LYS 163 HB3 0.07 -0.03 0.10 -0.04 1.79 1.88 2tohA1 LYS 163 HG2 0.05 -0.02 -0.00 -0.04 1.46 1.45 2tohA1 LYS 163 HG3 0.06 0.07 -0.10 -0.04 1.46 1.45 2tohA1 LYS 163 HD2 0.03 0.00 0.03 -0.04 1.69 1.72 2tohA1 LYS 163 HD3 0.04 0.02 0.08 -0.04 1.68 1.78 2tohA1 LYS 163 HE2 0.03 -0.01 0.02 -0.04 2.99 2.98 2tohA1 LYS 163 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 2tohA1 VAL 164 H 0.10 0.04 -0.15 -0.55 8.24 7.69 2tohA1 VAL 164 HA 0.15 0.34 0.77 -0.75 4.13 4.63 2tohA1 VAL 164 HB 0.16 -0.15 0.08 -0.04 2.12 2.18 2tohA1 VAL 164 HG13 0.34 0.04 -0.12 -0.04 0.97 1.20 2tohA1 VAL 164 HG23 0.23 0.03 -0.04 -0.04 0.95 1.13 2tohA1 PRO 165 HA 0.17 -0.30 0.62 -0.51 4.44 4.43 2tohA1 PRO 165 HB2 0.19 0.18 0.02 -0.04 2.28 2.63 2tohA1 PRO 165 HB3 0.14 -0.34 0.19 -0.04 2.02 1.98 2tohA1 PRO 165 HG2 0.16 -0.03 -0.10 -0.04 2.03 2.01 2tohA1 PRO 165 HG3 0.11 0.15 -0.05 -0.04 2.03 2.20 2tohA1 PRO 165 HD2 0.13 0.28 0.04 -0.04 3.68 4.10 2tohA1 PRO 165 HD3 0.11 0.23 -0.15 -0.04 3.65 3.80 2tohA1 TRP 166 H 0.32 -0.02 0.18 -0.55 7.97 7.90 2tohA1 TRP 166 HA -0.06 0.06 0.41 -0.75 4.62 4.28 2tohA1 TRP 166 HB2 -0.01 -0.02 0.12 -0.04 3.23 3.27 2tohA1 TRP 166 HB3 0.03 -0.03 0.07 -0.04 3.23 3.26 2tohA1 TRP 166 HD1 -0.09 -0.02 0.02 -0.04 7.22 7.09 2tohA1 TRP 166 HE1 -0.06 -0.05 -0.04 -0.04 10.20 10.01 2tohA1 TRP 166 HE3 0.07 -0.02 -0.29 -0.04 7.59 7.31 2tohA1 TRP 166 HZ2 0.00 -0.07 -0.08 -0.04 7.44 7.25 2tohA1 TRP 166 HZ3 0.08 0.01 -0.18 -0.04 7.13 7.00 2tohA1 TRP 166 HH2 0.04 0.09 -0.12 -0.04 7.19 7.16 2tohA1 PHE 167 H -1.17 0.23 0.18 -0.55 8.34 7.03 2tohA1 PHE 167 HA -0.73 0.12 0.50 -0.75 4.62 3.75 2tohA1 PHE 167 HB2 -0.23 0.05 0.06 -0.04 3.15 2.99 2tohA1 PHE 167 HB3 -0.16 0.02 -0.11 -0.04 3.06 2.76 2tohA1 PHE 167 HD2 -0.13 0.25 -0.28 -0.04 7.28 7.08 2tohA1 PHE 167 HE2 -0.16 -0.02 -0.17 -0.04 7.38 6.99 2tohA1 PHE 167 HZ -0.57 -0.07 -0.16 -0.04 7.32 6.49 2tohA1 PRO 168 HA -0.36 -0.02 0.45 -0.51 4.44 4.00 2tohA1 PRO 168 HB2 0.29 0.08 -0.18 -0.04 2.28 2.43 2tohA1 PRO 168 HB3 -0.00 -0.03 -0.10 -0.04 2.02 1.85 2tohA1 PRO 168 HG2 0.14 0.11 -0.07 -0.04 2.03 2.16 2tohA1 PRO 168 HG3 -0.07 0.04 -0.06 -0.04 2.03 1.89 2tohA1 PRO 168 HD2 0.06 0.16 0.11 -0.04 3.68 3.97 2tohA1 PRO 168 HD3 -0.25 0.13 0.14 -0.04 3.65 3.63 2tohA1 ARG 169 H 0.02 0.02 0.23 -0.55 8.46 8.18 2tohA1 ARG 169 HA 0.20 0.25 0.88 -0.75 4.34 4.91 2tohA1 ARG 169 HB2 -0.01 -0.05 0.08 -0.04 1.90 1.88 2tohA1 ARG 169 HB3 0.02 0.08 0.20 -0.04 1.80 2.06 2tohA1 ARG 169 HG2 -0.03 0.07 -0.11 -0.04 1.67 1.56 2tohA1 ARG 169 HG3 -0.33 0.08 -0.27 -0.04 1.67 1.11 2tohA1 ARG 169 HD2 -0.13 -0.06 0.01 -0.04 3.22 3.00 2tohA1 ARG 169 HD3 -0.16 -0.01 -0.00 -0.04 3.22 3.00 2tohA1 LYS 170 H 0.08 0.03 0.16 -0.55 8.42 8.13 2tohA1 LYS 170 HA 0.12 0.30 0.94 -0.75 4.32 4.92 2tohA1 LYS 170 HB2 0.01 -0.08 0.11 -0.04 1.87 1.87 2tohA1 LYS 170 HB3 -0.03 -0.04 0.04 -0.04 1.79 1.72 2tohA1 LYS 170 HG2 0.03 0.10 0.03 -0.04 1.46 1.57 2tohA1 LYS 170 HG3 0.04 0.01 -0.29 -0.04 1.46 1.18 2tohA1 LYS 170 HD2 0.02 0.04 -0.02 -0.04 1.69 1.68 2tohA1 LYS 170 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 2tohA1 LYS 170 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2tohA1 LYS 170 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.85 2tohA1 VAL 171 H -0.09 0.65 0.29 -0.55 8.24 8.54 2tohA1 VAL 171 HA -1.35 0.07 0.27 -0.75 4.13 2.37 2tohA1 VAL 171 HB -0.06 0.20 0.23 -0.04 2.12 2.44 2tohA1 VAL 171 HG13 -0.42 0.00 0.01 -0.04 0.97 0.52 2tohA1 VAL 171 HG23 -0.37 -0.00 -0.01 -0.04 0.95 0.52 2tohA1 SER 172 H -0.24 0.10 -0.29 -0.55 8.46 7.48 2tohA1 SER 172 HA -0.18 0.07 0.34 -0.75 4.49 3.96 2tohA1 SER 172 HB2 -0.04 0.04 0.08 -0.04 3.95 3.98 2tohA1 SER 172 HB3 -0.04 -0.03 -0.02 -0.04 3.93 3.79 2tohA1 GLU 173 H -0.14 0.57 -0.38 -0.55 8.60 8.10 2tohA1 GLU 173 HA 0.06 0.09 0.52 -0.75 4.29 4.21 2tohA1 GLU 173 HB2 0.09 0.04 0.08 -0.04 2.09 2.25 2tohA1 GLU 173 HB3 0.37 -0.01 0.13 -0.04 1.99 2.45 2tohA1 GLU 173 HG2 0.09 0.03 -0.03 -0.04 2.34 2.39 2tohA1 GLU 173 HG3 0.01 0.02 0.12 -0.04 2.34 2.45 2tohA1 LEU 174 H -0.18 0.66 -0.28 -0.55 8.37 8.03 2tohA1 LEU 174 HA 0.07 0.05 0.50 -0.75 4.35 4.21 2tohA1 LEU 174 HB2 -0.07 0.09 0.03 -0.04 1.64 1.64 2tohA1 LEU 174 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.60 2tohA1 LEU 174 HG -0.51 0.08 0.07 -0.04 1.64 1.24 2tohA1 LEU 174 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 2tohA1 LEU 174 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 2tohA1 ASP 175 H 0.01 0.37 -0.30 -0.55 8.40 7.94 2tohA1 ASP 175 HA -0.04 0.12 0.36 -0.75 4.63 4.31 2tohA1 ASP 175 HB2 0.00 0.06 0.11 -0.04 2.71 2.84 2tohA1 ASP 175 HB3 -0.04 0.02 0.13 -0.04 2.70 2.76 2tohA1 LYS 176 H 0.14 0.39 -0.66 -0.55 8.42 7.74 2tohA1 LYS 176 HA 0.18 0.14 0.79 -0.75 4.32 4.68 2tohA1 LYS 176 HB2 0.12 0.16 0.00 -0.04 1.87 2.11 2tohA1 LYS 176 HB3 -0.14 -0.05 0.09 -0.04 1.79 1.65 2tohA1 LYS 176 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.35 2tohA1 LYS 176 HG3 0.04 -0.04 -0.11 -0.04 1.46 1.30 2tohA1 LYS 176 HD2 0.03 0.01 0.00 -0.04 1.69 1.70 2tohA1 LYS 176 HD3 -0.37 -0.02 -0.01 -0.04 1.68 1.23 2tohA1 LYS 176 HE2 -0.10 -0.00 -0.02 -0.04 2.99 2.84 2tohA1 LYS 176 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 2tohA1 CYS 177 H 0.21 0.53 -0.12 -0.55 8.50 8.56 2tohA1 CYS 177 HA 0.25 0.13 0.77 -0.75 4.58 4.98 2tohA1 CYS 177 HB2 0.19 0.10 0.18 -0.04 2.97 3.39 2tohA1 CYS 177 HB3 0.22 -0.04 0.21 -0.04 2.97 3.31 2tohA1 HIS 178 H 0.35 -0.06 -0.55 -0.55 8.41 7.61 2tohA1 HIS 178 HA 0.09 0.16 0.71 -0.75 4.63 4.84 2tohA1 HIS 178 HB2 0.07 -0.00 -0.03 -0.04 3.26 3.26 2tohA1 HIS 178 HB3 0.10 0.10 -0.14 -0.04 3.20 3.21 2tohA1 HIS 178 HD2 0.05 -0.04 -0.18 -0.04 6.97 6.76 2tohA1 HIS 178 HE1 -0.16 -0.03 -0.04 -0.04 7.75 7.47 2tohA1 HIS 179 H 0.42 0.02 -0.09 -0.55 8.41 8.21 2tohA1 HIS 179 HA -0.09 0.06 0.31 -0.75 4.63 4.16 2tohA1 HIS 179 HB2 0.10 0.11 0.12 -0.04 3.26 3.55 2tohA1 HIS 179 HB3 0.03 -0.00 0.01 -0.04 3.20 3.19 2tohA1 HIS 179 HD2 0.13 0.07 0.12 -0.04 6.97 7.24 2tohA1 HIS 179 HE1 0.01 -0.03 0.04 -0.04 7.75 7.72 2tohA1 LEU 180 H 0.07 -0.03 -1.49 -0.55 8.37 6.38 2tohA1 LEU 180 HA 0.06 0.14 0.92 -0.75 4.35 4.71 2tohA1 LEU 180 HB2 0.08 -0.10 0.12 -0.04 1.64 1.71 2tohA1 LEU 180 HB3 0.07 0.02 -0.01 -0.04 1.64 1.69 2tohA1 LEU 180 HG 0.14 -0.06 -0.23 -0.04 1.64 1.44 2tohA1 LEU 180 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.95 2tohA1 LEU 180 HD23 0.09 0.01 -0.39 -0.04 0.89 0.56 2tohA1 VAL 181 H 0.05 0.08 0.02 -0.55 8.24 7.84 2tohA1 VAL 181 HA 0.05 0.30 1.06 -0.75 4.13 4.79 2tohA1 VAL 181 HB 0.11 -0.24 0.15 -0.04 2.12 2.10 2tohA1 VAL 181 HG13 0.03 0.06 -0.10 -0.04 0.97 0.92 2tohA1 VAL 181 HG23 0.10 0.03 -0.17 -0.04 0.95 0.87 2tohA1 THR 182 H 0.08 0.03 0.01 -0.55 8.28 7.85 2tohA1 THR 182 HA 0.05 -0.06 0.29 -0.75 4.39 3.92 2tohA1 THR 182 HB 0.05 0.03 0.09 -0.04 4.32 4.45 2tohA1 THR 182 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 2tohA1 PRO 186 HA 0.03 0.23 0.69 -0.51 4.44 4.87 2tohA1 PRO 186 HB2 0.04 -0.23 0.26 -0.04 2.28 2.30 2tohA1 PRO 186 HB3 0.09 0.05 0.13 -0.04 2.02 2.24 2tohA1 PRO 186 HG2 0.04 0.04 0.08 -0.04 2.03 2.14 2tohA1 PRO 186 HG3 0.11 0.03 0.04 -0.04 2.03 2.18 2tohA1 PRO 186 HD2 0.03 0.13 0.08 -0.04 3.68 3.88 2tohA1 PRO 186 HD3 0.05 0.08 0.18 -0.04 3.65 3.92 2tohA1 ASP 187 H 0.01 0.03 0.12 -0.55 8.40 8.01 2tohA1 ASP 187 HA -0.02 -0.07 0.38 -0.75 4.63 4.17 2tohA1 ASP 187 HB2 0.03 0.00 0.02 -0.04 2.71 2.72 2tohA1 ASP 187 HB3 0.07 0.08 0.01 -0.04 2.70 2.83 2tohA1 LEU 188 H 0.06 0.01 0.15 -0.55 8.37 8.05 2tohA1 LEU 188 HA -0.06 0.20 0.48 -0.75 4.35 4.21 2tohA1 LEU 188 HB2 0.38 0.03 0.09 -0.04 1.64 2.09 2tohA1 LEU 188 HB3 -0.05 -0.06 0.17 -0.04 1.64 1.66 2tohA1 LEU 188 HG -0.09 -0.04 0.07 -0.04 1.64 1.54 2tohA1 LEU 188 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 2tohA1 LEU 188 HD23 -0.71 0.02 -0.05 -0.04 0.89 0.11 2tohA1 ASP 189 H -0.09 0.06 0.21 -0.55 8.40 8.04 2tohA1 ASP 189 HA -0.45 0.26 0.86 -0.75 4.63 4.54 2tohA1 ASP 189 HB2 -0.05 -0.04 0.10 -0.04 2.71 2.68 2tohA1 ASP 189 HB3 -0.14 -0.09 0.12 -0.04 2.70 2.55 2tohA1 LEU 190 H -0.41 0.20 0.15 -0.55 8.37 7.76 2tohA1 LEU 190 HA -0.35 0.07 0.31 -0.75 4.35 3.63 2tohA1 LEU 190 HB2 -0.08 -0.06 0.11 -0.04 1.64 1.57 2tohA1 LEU 190 HB3 0.01 0.06 -0.02 -0.04 1.64 1.64 2tohA1 LEU 190 HG -0.11 -0.01 0.11 -0.04 1.64 1.59 2tohA1 LEU 190 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 2tohA1 LEU 190 HD23 0.10 0.01 0.02 -0.04 0.89 0.98 2tohA1 ASP 191 H -0.07 0.03 -0.18 -0.55 8.40 7.63 2tohA1 ASP 191 HA 0.01 0.10 0.41 -0.75 4.63 4.41 2tohA1 ASP 191 HB2 0.00 0.05 -0.00 -0.04 2.71 2.72 2tohA1 ASP 191 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 2tohA1 HIS 192 H 0.09 0.30 -0.32 -0.55 8.41 7.94 2tohA1 HIS 192 HA 0.08 0.14 0.45 -0.75 4.63 4.55 2tohA1 HIS 192 HB2 0.04 -0.08 0.17 -0.04 3.26 3.36 2tohA1 HIS 192 HB3 0.13 0.00 0.14 -0.04 3.20 3.43 2tohA1 HIS 192 HD2 0.11 0.02 0.06 -0.04 6.97 7.12 2tohA1 HIS 192 HE1 0.34 -0.12 0.02 -0.04 7.75 7.95 2tohA1 PRO 193 HA -0.06 0.14 0.37 -0.51 4.44 4.37 2tohA1 PRO 193 HB2 0.01 -0.11 0.12 -0.04 2.28 2.26 2tohA1 PRO 193 HB3 -0.01 -0.03 0.14 -0.04 2.02 2.09 2tohA1 PRO 193 HG2 -0.07 0.23 0.20 -0.04 2.03 2.36 2tohA1 PRO 193 HG3 -0.04 0.10 0.17 -0.04 2.03 2.22 2tohA1 PRO 193 HD2 -1.23 0.02 0.23 -0.04 3.68 2.65 2tohA1 PRO 193 HD3 -0.28 0.18 0.29 -0.04 3.65 3.81 2tohA1 GLY 194 H 0.43 0.12 -0.46 -0.55 8.43 7.97 2tohA1 GLY 194 HA2 -0.48 0.19 0.70 -0.51 4.01 3.91 2tohA1 GLY 194 HA3 -0.26 -0.07 0.30 -0.51 4.01 3.47 2tohA1 PHE 195 H 0.27 0.69 0.04 -0.55 8.34 8.78 2tohA1 PHE 195 HA 0.06 0.00 0.46 -0.75 4.62 4.39 2tohA1 PHE 195 HB2 0.10 0.07 0.11 -0.04 3.15 3.39 2tohA1 PHE 195 HB3 0.05 0.14 0.09 -0.04 3.06 3.30 2tohA1 PHE 195 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.18 2tohA1 PHE 195 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 2tohA1 PHE 195 HZ 0.01 0.01 -0.07 -0.04 7.32 7.23 2tohA1 SER 196 H -0.00 0.12 -0.33 -0.55 8.46 7.70 2tohA1 SER 196 HA -0.32 0.21 0.70 -0.75 4.49 4.33 2tohA1 SER 196 HB2 -0.13 0.05 -0.02 -0.04 3.95 3.81 2tohA1 SER 196 HB3 -0.05 0.02 0.07 -0.04 3.93 3.94 2tohA1 ASP 197 H 0.01 0.55 -0.53 -0.55 8.40 7.88 2tohA1 ASP 197 HA 0.05 0.16 0.80 -0.75 4.63 4.89 2tohA1 ASP 197 HB2 0.13 0.11 0.00 -0.04 2.71 2.91 2tohA1 ASP 197 HB3 0.27 0.12 0.21 -0.04 2.70 3.25 2tohA1 GLN 198 H 0.03 0.25 0.10 -0.55 8.47 8.30 2tohA1 GLN 198 HA 0.02 0.18 0.62 -0.75 4.36 4.43 2tohA1 GLN 198 HB2 0.01 0.02 0.03 -0.04 2.15 2.17 2tohA1 GLN 198 HB3 -0.00 0.07 0.09 -0.04 2.02 2.13 2tohA1 GLN 198 HG2 -0.04 0.07 -0.06 -0.04 2.40 2.32 2tohA1 GLN 198 HG3 -0.02 -0.03 -0.00 -0.04 2.39 2.30 2tohA1 GLN 198 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.95 2tohA1 GLN 198 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.63 2tohA1 VAL 199 H 0.08 0.09 -0.03 -0.55 8.24 7.84 2tohA1 VAL 199 HA 0.05 0.19 0.51 -0.75 4.13 4.12 2tohA1 VAL 199 HB 0.09 -0.00 0.01 -0.04 2.12 2.18 2tohA1 VAL 199 HG13 0.04 0.02 0.04 -0.04 0.97 1.04 2tohA1 VAL 199 HG23 0.05 0.01 0.07 -0.04 0.95 1.04 2tohA1 TYR 200 H 0.23 0.07 -0.25 -0.55 8.29 7.78 2tohA1 TYR 200 HA 0.04 0.09 0.53 -0.75 4.56 4.47 2tohA1 TYR 200 HB2 0.10 -0.04 0.08 -0.04 3.06 3.16 2tohA1 TYR 200 HB3 0.15 0.24 0.11 -0.04 2.98 3.44 2tohA1 TYR 200 HD2 0.11 0.10 -0.02 -0.04 7.15 7.30 2tohA1 TYR 200 HE2 0.15 0.05 -0.11 -0.04 6.85 6.89 2tohA1 ARG 201 H 0.11 0.30 -0.13 -0.55 8.46 8.19 2tohA1 ARG 201 HA -0.12 0.05 0.46 -0.75 4.34 3.98 2tohA1 ARG 201 HB2 0.03 0.17 0.20 -0.04 1.90 2.26 2tohA1 ARG 201 HB3 0.00 0.07 0.11 -0.04 1.80 1.94 2tohA1 ARG 201 HG2 -0.03 -0.06 0.14 -0.04 1.67 1.68 2tohA1 ARG 201 HG3 0.00 0.01 0.11 -0.04 1.67 1.75 2tohA1 ARG 201 HD2 -0.00 0.01 0.03 -0.04 3.22 3.21 2tohA1 ARG 201 HD3 -0.02 0.02 0.03 -0.04 3.22 3.22 2tohA1 GLN 202 H 0.00 0.15 -0.71 -0.55 8.47 7.37 2tohA1 GLN 202 HA -0.02 0.10 0.48 -0.75 4.36 4.16 2tohA1 GLN 202 HB2 0.01 0.11 0.13 -0.04 2.15 2.36 2tohA1 GLN 202 HB3 0.01 0.14 0.08 -0.04 2.02 2.21 2tohA1 GLN 202 HG2 -0.00 -0.03 -0.08 -0.04 2.40 2.25 2tohA1 GLN 202 HG3 -0.00 0.00 0.06 -0.04 2.39 2.41 2tohA1 GLN 202 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 2tohA1 GLN 202 HE22 0.00 -0.00 -0.02 -0.04 7.69 7.63 2tohA1 ARG 203 H -0.03 0.20 -0.18 -0.55 8.46 7.90 2tohA1 ARG 203 HA -0.02 0.05 0.50 -0.75 4.34 4.12 2tohA1 ARG 203 HB2 0.04 0.07 0.23 -0.04 1.90 2.20 2tohA1 ARG 203 HB3 -0.11 0.16 0.25 -0.04 1.80 2.06 2tohA1 ARG 203 HG2 0.12 -0.07 0.05 -0.04 1.67 1.73 2tohA1 ARG 203 HG3 0.03 -0.01 -0.06 -0.04 1.67 1.59 2tohA1 ARG 203 HD2 -0.01 0.03 0.13 -0.04 3.22 3.33 2tohA1 ARG 203 HD3 0.03 -0.00 0.07 -0.04 3.22 3.28 2tohA1 ARG 204 H -0.26 0.52 -0.13 -0.55 8.46 8.04 2tohA1 ARG 204 HA -0.13 -0.02 0.36 -0.75 4.34 3.80 2tohA1 ARG 204 HB2 -0.24 0.09 0.13 -0.04 1.90 1.84 2tohA1 ARG 204 HB3 -0.30 0.02 0.03 -0.04 1.80 1.50 2tohA1 ARG 204 HG2 -0.78 0.20 0.13 -0.04 1.67 1.18 2tohA1 ARG 204 HG3 -0.62 -0.03 0.00 -0.04 1.67 0.98 2tohA1 ARG 204 HD2 -0.45 -0.03 0.02 -0.04 3.22 2.72 2tohA1 ARG 204 HD3 -0.36 -0.03 -0.03 -0.04 3.22 2.76 2tohA1 LYS 205 H -0.07 0.40 -0.19 -0.55 8.42 8.00 2tohA1 LYS 205 HA 0.03 0.01 0.41 -0.75 4.32 4.02 2tohA1 LYS 205 HB2 -0.01 0.00 0.15 -0.04 1.87 1.98 2tohA1 LYS 205 HB3 -0.01 0.07 0.17 -0.04 1.79 1.98 2tohA1 LYS 205 HG2 0.01 -0.01 0.02 -0.04 1.46 1.43 2tohA1 LYS 205 HG3 0.02 0.02 -0.14 -0.04 1.46 1.32 2tohA1 LYS 205 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 2tohA1 LYS 205 HD3 0.10 -0.05 0.12 -0.04 1.68 1.81 2tohA1 LYS 205 HE2 0.08 -0.03 0.06 -0.04 2.99 3.05 2tohA1 LYS 205 HE3 0.03 0.00 0.04 -0.04 2.99 3.02 2tohA1 LEU 206 H -0.01 0.46 -0.27 -0.55 8.37 8.00 2tohA1 LEU 206 HA 0.02 0.02 0.32 -0.75 4.35 3.96 2tohA1 LEU 206 HB2 -0.00 0.02 0.15 -0.04 1.64 1.76 2tohA1 LEU 206 HB3 -0.01 0.08 0.19 -0.04 1.64 1.86 2tohA1 LEU 206 HG -0.00 0.01 -0.19 -0.04 1.64 1.41 2tohA1 LEU 206 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 2tohA1 LEU 206 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2tohA1 ILE 207 H -0.00 0.48 -0.12 -0.55 8.25 8.05 2tohA1 ILE 207 HA 0.01 0.04 0.39 -0.75 4.18 3.86 2tohA1 ILE 207 HB 0.06 0.07 0.17 -0.04 1.89 2.14 2tohA1 ILE 207 HG12 -0.03 0.01 -0.04 -0.04 1.49 1.39 2tohA1 ILE 207 HG13 -0.02 0.05 0.03 -0.04 1.21 1.23 2tohA1 ILE 207 HG23 0.14 -0.01 -0.19 -0.04 0.93 0.83 2tohA1 ILE 207 HD13 0.07 -0.03 -0.10 -0.04 0.88 0.78 2tohA1 ALA 208 H 0.01 0.81 0.10 -0.55 8.40 8.77 2tohA1 ALA 208 HA -0.09 -0.05 0.33 -0.75 4.34 3.78 2tohA1 ALA 208 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 2tohA1 GLU 209 H 0.09 0.46 -0.53 -0.55 8.60 8.08 2tohA1 GLU 209 HA 0.34 -0.07 0.28 -0.75 4.29 4.09 2tohA1 GLU 209 HB2 0.10 0.18 0.16 -0.04 2.09 2.50 2tohA1 GLU 209 HB3 0.07 0.13 0.06 -0.04 1.99 2.21 2tohA1 GLU 209 HG2 0.07 -0.05 0.00 -0.04 2.34 2.32 2tohA1 GLU 209 HG3 0.11 -0.02 -0.01 -0.04 2.34 2.37 2tohA1 ILE 210 H 0.03 0.60 -0.16 -0.55 8.25 8.18 2tohA1 ILE 210 HA 0.07 0.01 0.46 -0.75 4.18 3.97 2tohA1 ILE 210 HB 0.01 0.06 0.10 -0.04 1.89 2.02 2tohA1 ILE 210 HG12 0.03 -0.03 0.03 -0.04 1.49 1.48 2tohA1 ILE 210 HG13 0.03 0.00 0.04 -0.04 1.21 1.24 2tohA1 ILE 210 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 2tohA1 ILE 210 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 2tohA1 ALA 211 H -0.05 0.29 -0.20 -0.55 8.40 7.89 2tohA1 ALA 211 HA 0.02 0.12 0.34 -0.75 4.34 4.07 2tohA1 ALA 211 HB3 -0.22 -0.02 -0.10 -0.04 1.41 1.03 2tohA1 PHE 212 H -0.32 0.33 -0.01 -0.55 8.34 7.80 2tohA1 PHE 212 HA 0.29 -0.00 0.27 -0.75 4.62 4.43 2tohA1 PHE 212 HB2 0.05 0.05 0.04 -0.04 3.15 3.25 2tohA1 PHE 212 HB3 0.06 -0.03 0.02 -0.04 3.06 3.07 2tohA1 PHE 212 HD2 -0.00 0.02 -0.13 -0.04 7.28 7.13 2tohA1 PHE 212 HE2 -0.07 -0.02 -0.06 -0.04 7.38 7.20 2tohA1 PHE 212 HZ -0.03 -0.04 -0.04 -0.04 7.32 7.18 2tohA1 GLN 213 H 0.17 0.37 -0.57 -0.55 8.47 7.90 2tohA1 GLN 213 HA 0.09 0.10 0.78 -0.75 4.36 4.57 2tohA1 GLN 213 HB2 0.10 0.12 0.11 -0.04 2.15 2.45 2tohA1 GLN 213 HB3 0.07 -0.09 0.03 -0.04 2.02 1.99 2tohA1 GLN 213 HG2 0.07 -0.02 -0.00 -0.04 2.40 2.41 2tohA1 GLN 213 HG3 0.09 0.01 -0.02 -0.04 2.39 2.43 2tohA1 GLN 213 HE21 0.03 -0.05 -0.01 -0.04 6.97 6.89 2tohA1 GLN 213 HE22 0.04 -0.02 -0.02 -0.04 7.69 7.65 2tohA1 TYR 214 H 0.19 0.58 -0.03 -0.55 8.29 8.48 2tohA1 TYR 214 HA -0.00 -0.07 0.42 -0.75 4.56 4.16 2tohA1 TYR 214 HB2 0.01 0.14 0.21 -0.04 3.06 3.38 2tohA1 TYR 214 HB3 -0.01 0.05 0.16 -0.04 2.98 3.14 2tohA1 TYR 214 HD2 0.00 -0.01 -0.09 -0.04 7.15 7.02 2tohA1 TYR 214 HE2 0.01 0.03 -0.20 -0.04 6.85 6.66 2tohA1 LYS 215 H -0.76 0.14 0.21 -0.55 8.42 7.45 2tohA1 LYS 215 HA -0.27 0.18 0.96 -0.75 4.32 4.44 2tohA1 LYS 215 HB2 -0.24 -0.05 0.09 -0.04 1.87 1.62 2tohA1 LYS 215 HB3 -0.17 0.01 0.02 -0.04 1.79 1.61 2tohA1 LYS 215 HG2 -0.12 0.18 -0.12 -0.04 1.46 1.36 2tohA1 LYS 215 HG3 -0.09 -0.08 0.00 -0.04 1.46 1.25 2tohA1 LYS 215 HD2 -0.09 -0.09 0.06 -0.04 1.69 1.53 2tohA1 LYS 215 HD3 -0.14 0.20 -0.01 -0.04 1.68 1.70 2tohA1 LYS 215 HE2 -0.05 0.10 -0.05 -0.04 2.99 2.94 2tohA1 LYS 215 HE3 -0.04 -0.09 -0.00 -0.04 2.99 2.81 2tohA1 HIS 216 H -0.07 0.11 0.13 -0.55 8.41 8.03 2tohA1 HIS 216 HA -0.10 0.03 0.26 -0.75 4.63 4.07 2tohA1 HIS 216 HB2 -0.05 0.03 0.07 -0.04 3.26 3.28 2tohA1 HIS 216 HB3 -0.07 -0.02 0.17 -0.04 3.20 3.23 2tohA1 HIS 216 HD2 -0.03 -0.06 -0.15 -0.04 6.97 6.69 2tohA1 HIS 216 HE1 0.04 0.06 -0.07 -0.04 7.75 7.73 2tohA1 GLY 217 H -0.41 0.13 0.16 -0.55 8.43 7.76 2tohA1 GLY 217 HA2 -0.39 -0.02 0.31 -0.51 4.01 3.40 2tohA1 GLY 217 HA3 -0.38 0.11 0.57 -0.51 4.01 3.80 2tohA1 GLU 218 H -0.22 0.36 -0.04 -0.55 8.60 8.15 2tohA1 GLU 218 HA -0.02 0.09 0.64 -0.75 4.29 4.25 2tohA1 GLU 218 HB2 0.03 0.00 0.05 -0.04 2.09 2.13 2tohA1 GLU 218 HB3 0.02 0.00 0.11 -0.04 1.99 2.08 2tohA1 GLU 218 HG2 -0.09 -0.04 -0.01 -0.04 2.34 2.16 2tohA1 GLU 218 HG3 -0.22 0.10 -0.09 -0.04 2.34 2.08 2tohA1 PRO 219 HA 0.08 0.03 0.44 -0.51 4.44 4.48 2tohA1 PRO 219 HB2 0.06 0.00 -0.06 -0.04 2.28 2.24 2tohA1 PRO 219 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2tohA1 PRO 219 HG2 0.05 0.01 0.04 -0.04 2.03 2.08 2tohA1 PRO 219 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 2tohA1 PRO 219 HD2 0.02 0.07 0.25 -0.04 3.68 3.99 2tohA1 PRO 219 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 2tohA1 ILE 220 H 0.06 0.03 0.12 -0.55 8.25 7.90 2tohA1 ILE 220 HA 0.00 0.25 0.53 -0.75 4.18 4.21 2tohA1 ILE 220 HB -0.02 -0.25 -0.02 -0.04 1.89 1.56 2tohA1 ILE 220 HG12 -0.21 0.18 -0.05 -0.04 1.49 1.37 2tohA1 ILE 220 HG13 -0.01 -0.09 0.06 -0.04 1.21 1.13 2tohA1 ILE 220 HG23 -0.21 0.04 -0.09 -0.04 0.93 0.64 2tohA1 ILE 220 HD13 -0.08 -0.02 -0.27 -0.04 0.88 0.48 2tohA1 PRO 221 HA 0.07 -0.05 0.36 -0.51 4.44 4.31 2tohA1 PRO 221 HB2 0.03 -0.02 0.06 -0.04 2.28 2.32 2tohA1 PRO 221 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 2tohA1 PRO 221 HG2 0.08 0.06 0.08 -0.04 2.03 2.21 2tohA1 PRO 221 HG3 0.08 0.05 0.07 -0.04 2.03 2.19 2tohA1 PRO 221 HD2 0.02 0.05 0.14 -0.04 3.68 3.86 2tohA1 PRO 221 HD3 0.14 0.28 0.27 -0.04 3.65 4.30 2tohA1 HIS 222 H 0.16 0.06 0.16 -0.55 8.41 8.25 2tohA1 HIS 222 HA -0.01 -0.01 0.46 -0.75 4.63 4.31 2tohA1 HIS 222 HB2 -0.02 -0.01 0.08 -0.04 3.26 3.28 2tohA1 HIS 222 HB3 -0.03 0.02 -0.06 -0.04 3.20 3.09 2tohA1 HIS 222 HD2 0.00 0.12 0.02 -0.04 6.97 7.07 2tohA1 HIS 222 HE1 0.00 0.03 0.00 -0.04 7.75 7.74 2tohA1 VAL 223 H -0.05 0.21 0.18 -0.55 8.24 8.03 2tohA1 VAL 223 HA -0.13 0.18 0.74 -0.75 4.13 4.17 2tohA1 VAL 223 HB -0.39 -0.01 0.08 -0.04 2.12 1.76 2tohA1 VAL 223 HG13 -0.87 -0.03 -0.35 -0.04 0.97 -0.32 2tohA1 VAL 223 HG23 -0.12 0.03 -0.09 -0.04 0.95 0.73 2tohA1 GLU 224 H -0.15 0.19 0.02 -0.55 8.60 8.12 2tohA1 GLU 224 HA -0.05 0.12 0.66 -0.75 4.29 4.26 2tohA1 GLU 224 HB2 -0.03 0.03 0.03 -0.04 2.09 2.08 2tohA1 GLU 224 HB3 -0.06 -0.02 0.15 -0.04 1.99 2.02 2tohA1 GLU 224 HG2 -0.02 -0.02 -0.03 -0.04 2.34 2.24 2tohA1 GLU 224 HG3 -0.02 -0.01 -0.23 -0.04 2.34 2.03 2tohA1 TYR 225 H 0.06 0.23 0.13 -0.55 8.29 8.16 2tohA1 TYR 225 HA -0.01 0.03 0.57 -0.75 4.56 4.39 2tohA1 TYR 225 HB2 -0.10 0.04 0.14 -0.04 3.06 3.10 2tohA1 TYR 225 HB3 -0.05 -0.04 0.01 -0.04 2.98 2.85 2tohA1 TYR 225 HD2 -0.07 -0.02 0.03 -0.04 7.15 7.04 2tohA1 TYR 225 HE2 -0.07 -0.02 0.01 -0.04 6.85 6.73 2tohA1 THR 226 H 0.09 0.08 0.22 -0.55 8.28 8.12 2tohA1 THR 226 HA 0.04 0.21 0.57 -0.75 4.39 4.45 2tohA1 THR 226 HB 0.04 -0.02 0.14 -0.04 4.32 4.44 2tohA1 THR 226 HG23 0.03 0.06 0.11 -0.04 1.22 1.37 2tohA1 ALA 227 H 0.03 0.21 0.18 -0.55 8.40 8.28 2tohA1 ALA 227 HA 0.03 0.17 0.29 -0.75 4.34 4.07 2tohA1 ALA 227 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 2tohA1 GLU 228 H 0.04 0.05 -0.25 -0.55 8.60 7.89 2tohA1 GLU 228 HA 0.03 0.20 0.55 -0.75 4.29 4.31 2tohA1 GLU 228 HB2 0.01 0.08 0.08 -0.04 2.09 2.22 2tohA1 GLU 228 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 2tohA1 GLU 228 HG2 0.04 -0.08 0.01 -0.04 2.34 2.26 2tohA1 GLU 228 HG3 0.02 0.05 -0.39 -0.04 2.34 1.99 2tohA1 GLU 229 H 0.08 0.07 -0.17 -0.55 8.60 8.03 2tohA1 GLU 229 HA 0.11 0.06 0.46 -0.75 4.29 4.16 2tohA1 GLU 229 HB2 0.18 0.06 0.20 -0.04 2.09 2.49 2tohA1 GLU 229 HB3 0.24 0.05 0.03 -0.04 1.99 2.27 2tohA1 GLU 229 HG2 0.22 0.03 0.06 -0.04 2.34 2.61 2tohA1 GLU 229 HG3 0.14 -0.07 0.05 -0.04 2.34 2.43 2tohA1 ILE 230 H 0.06 0.54 -0.23 -0.55 8.25 8.08 2tohA1 ILE 230 HA 0.00 0.01 0.26 -0.75 4.18 3.70 2tohA1 ILE 230 HB 0.02 0.08 0.02 -0.04 1.89 1.97 2tohA1 ILE 230 HG12 -0.10 -0.12 -0.04 -0.04 1.49 1.19 2tohA1 ILE 230 HG13 0.05 0.02 -0.16 -0.04 1.21 1.08 2tohA1 ILE 230 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.72 2tohA1 ILE 230 HD13 -0.00 0.04 -0.04 -0.04 0.88 0.83 2tohA1 ALA 231 H 0.06 0.09 -0.81 -0.55 8.40 7.19 2tohA1 ALA 231 HA 0.05 0.05 0.40 -0.75 4.34 4.09 2tohA1 ALA 231 HB3 0.03 0.06 0.16 -0.04 1.41 1.62 2tohA1 THR 232 H 0.07 0.56 0.10 -0.55 8.28 8.46 2tohA1 THR 232 HA 0.04 0.03 0.48 -0.75 4.39 4.18 2tohA1 THR 232 HB 0.10 0.04 0.19 -0.04 4.32 4.61 2tohA1 THR 232 HG23 0.07 0.05 -0.11 -0.04 1.22 1.19 2tohA1 TRP 233 H 0.22 0.54 -0.17 -0.55 7.97 8.01 2tohA1 TRP 233 HA -0.02 -0.06 0.36 -0.75 4.62 4.15 2tohA1 TRP 233 HB2 -0.13 -0.10 0.04 -0.04 3.23 3.00 2tohA1 TRP 233 HB3 -0.10 0.12 0.07 -0.04 3.23 3.28 2tohA1 TRP 233 HD1 -0.18 0.29 -0.22 -0.04 7.22 7.08 2tohA1 TRP 233 HE1 -0.46 0.52 0.10 -0.04 10.20 10.32 2tohA1 TRP 233 HE3 -0.11 -0.12 -0.05 -0.04 7.59 7.27 2tohA1 TRP 233 HZ2 -0.22 0.01 0.01 -0.04 7.44 7.19 2tohA1 TRP 233 HZ3 -0.10 0.00 -0.11 -0.04 7.13 6.89 2tohA1 TRP 233 HH2 -0.34 0.04 -0.07 -0.04 7.19 6.77 2tohA1 LYS 234 H 0.20 0.61 -0.04 -0.55 8.42 8.63 2tohA1 LYS 234 HA -0.01 0.06 0.43 -0.75 4.32 4.05 2tohA1 LYS 234 HB2 0.08 0.13 0.21 -0.04 1.87 2.25 2tohA1 LYS 234 HB3 0.03 0.03 0.11 -0.04 1.79 1.91 2tohA1 LYS 234 HG2 -0.01 -0.08 -0.01 -0.04 1.46 1.32 2tohA1 LYS 234 HG3 -0.00 -0.05 0.01 -0.04 1.46 1.37 2tohA1 LYS 234 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 2tohA1 LYS 234 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 2tohA1 LYS 234 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2tohA1 LYS 234 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2tohA1 GLU 235 H -0.02 0.44 -0.44 -0.55 8.60 8.04 2tohA1 GLU 235 HA -0.06 0.01 0.51 -0.75 4.29 3.99 2tohA1 GLU 235 HB2 -0.02 0.17 0.18 -0.04 2.09 2.38 2tohA1 GLU 235 HB3 -0.06 -0.03 -0.09 -0.04 1.99 1.78 2tohA1 GLU 235 HG2 -0.04 -0.03 0.00 -0.04 2.34 2.23 2tohA1 GLU 235 HG3 -0.03 0.00 0.00 -0.04 2.34 2.28 2tohA1 VAL 236 H -0.10 0.49 0.09 -0.55 8.24 8.17 2tohA1 VAL 236 HA -0.12 0.01 0.38 -0.75 4.13 3.65 2tohA1 VAL 236 HB -0.25 0.01 0.16 -0.04 2.12 2.00 2tohA1 VAL 236 HG13 -0.12 -0.02 -0.05 -0.04 0.97 0.74 2tohA1 VAL 236 HG23 -0.03 0.08 0.08 -0.04 0.95 1.04 2tohA1 TYR 237 H -0.33 0.61 -0.17 -0.55 8.29 7.85 2tohA1 TYR 237 HA -0.39 0.03 0.20 -0.75 4.56 3.65 2tohA1 TYR 237 HB2 -1.11 0.10 0.03 -0.04 3.06 2.05 2tohA1 TYR 237 HB3 -0.32 -0.04 0.15 -0.04 2.98 2.72 2tohA1 TYR 237 HD2 -0.39 0.01 -0.19 -0.04 7.15 6.53 2tohA1 TYR 237 HE2 0.21 -0.01 -0.15 -0.04 6.85 6.86 2tohA1 VAL 238 H 0.07 0.49 0.05 -0.55 8.24 8.30 2tohA1 VAL 238 HA 0.08 -0.05 0.37 -0.75 4.13 3.77 2tohA1 VAL 238 HB 0.03 -0.03 0.18 -0.04 2.12 2.26 2tohA1 VAL 238 HG13 -0.06 0.09 0.22 -0.04 0.97 1.18 2tohA1 VAL 238 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.76 2tohA1 THR 239 H -0.13 0.60 -0.17 -0.55 8.28 8.02 2tohA1 THR 239 HA -0.15 0.01 0.47 -0.75 4.39 3.96 2tohA1 THR 239 HB -0.42 -0.07 0.07 -0.04 4.32 3.86 2tohA1 THR 239 HG23 -0.18 0.03 0.04 -0.04 1.22 1.07 2tohA1 LEU 240 H -0.26 0.69 0.00 -0.55 8.37 8.26 2tohA1 LEU 240 HA -0.29 0.00 0.60 -0.75 4.35 3.90 2tohA1 LEU 240 HB2 -0.43 0.09 0.12 -0.04 1.64 1.38 2tohA1 LEU 240 HB3 -0.70 0.02 0.00 -0.04 1.64 0.92 2tohA1 LEU 240 HG -0.13 -0.04 -0.01 -0.04 1.64 1.41 2tohA1 LEU 240 HD13 -0.10 0.04 -0.10 -0.04 0.93 0.74 2tohA1 LEU 240 HD23 -0.08 0.00 -0.32 -0.04 0.89 0.45 2tohA1 LYS 241 H -0.46 0.77 -0.04 -0.55 8.42 8.14 2tohA1 LYS 241 HA -0.67 -0.03 0.29 -0.75 4.32 3.15 2tohA1 LYS 241 HB2 -0.27 0.13 0.04 -0.04 1.87 1.73 2tohA1 LYS 241 HB3 -0.15 0.02 0.04 -0.04 1.79 1.66 2tohA1 LYS 241 HG2 -0.39 -0.00 -0.05 -0.04 1.46 0.98 2tohA1 LYS 241 HG3 0.02 -0.05 -0.05 -0.04 1.46 1.34 2tohA1 LYS 241 HD2 -0.10 -0.02 -0.05 -0.04 1.69 1.48 2tohA1 LYS 241 HD3 -0.26 -0.02 0.10 -0.04 1.68 1.46 2tohA1 LYS 241 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.89 2tohA1 LYS 241 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.96 2tohA1 GLY 242 H -0.22 0.42 -0.34 -0.55 8.43 7.74 2tohA1 GLY 242 HA2 -0.10 -0.05 0.30 -0.51 4.01 3.65 2tohA1 GLY 242 HA3 -0.10 0.03 0.26 -0.51 4.01 3.69 2tohA1 LEU 243 H -0.33 0.52 -0.23 -0.55 8.37 7.79 2tohA1 LEU 243 HA -0.13 0.13 0.93 -0.75 4.35 4.52 2tohA1 LEU 243 HB2 -0.33 0.14 0.11 -0.04 1.64 1.52 2tohA1 LEU 243 HB3 -0.33 -0.08 0.01 -0.04 1.64 1.20 2tohA1 LEU 243 HG -0.67 -0.04 0.02 -0.04 1.64 0.91 2tohA1 LEU 243 HD13 -0.12 0.05 -0.09 -0.04 0.93 0.73 2tohA1 LEU 243 HD23 -0.63 -0.01 0.03 -0.04 0.89 0.25 2tohA1 TYR 244 H -0.32 0.53 -0.03 -0.55 8.29 7.92 2tohA1 TYR 244 HA -0.11 -0.02 0.29 -0.75 4.56 3.97 2tohA1 TYR 244 HB2 -0.21 0.08 0.12 -0.04 3.06 3.02 2tohA1 TYR 244 HB3 -0.09 -0.07 -0.05 -0.04 2.98 2.72 2tohA1 TYR 244 HD2 -0.50 -0.08 -0.08 -0.04 7.15 6.46 2tohA1 TYR 244 HE2 -0.57 0.02 -0.05 -0.04 6.85 6.22 2tohA1 ALA 245 H 0.03 0.22 -0.15 -0.55 8.40 7.96 2tohA1 ALA 245 HA 0.02 0.01 0.32 -0.75 4.34 3.93 2tohA1 ALA 245 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 2tohA1 THR 246 H 0.07 0.21 -0.36 -0.55 8.28 7.64 2tohA1 THR 246 HA -0.02 0.17 0.93 -0.75 4.39 4.71 2tohA1 THR 246 HB -0.04 -0.00 0.05 -0.04 4.32 4.28 2tohA1 THR 246 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 2tohA1 HIS 247 H 0.18 0.57 0.14 -0.55 8.41 8.76 2tohA1 HIS 247 HA -0.08 0.25 0.88 -0.75 4.63 4.93 2tohA1 HIS 247 HB2 -0.08 0.06 -0.03 -0.04 3.26 3.17 2tohA1 HIS 247 HB3 -0.11 -0.06 0.01 -0.04 3.20 3.00 2tohA1 HIS 247 HD2 -0.14 0.20 -0.07 -0.04 6.97 6.91 2tohA1 HIS 247 HE1 -0.09 -0.05 -0.03 -0.04 7.75 7.54 2tohA1 ALA 248 H 0.03 0.60 0.06 -0.55 8.40 8.54 2tohA1 ALA 248 HA -0.10 0.14 0.83 -0.75 4.34 4.46 2tohA1 ALA 248 HB3 -0.11 -0.01 0.03 -0.04 1.41 1.27 2tohA1 CYS 249 H -0.07 0.43 0.24 -0.55 8.50 8.54 2tohA1 CYS 249 HA -0.02 0.16 0.52 -0.75 4.58 4.49 2tohA1 CYS 249 HB2 0.04 -0.15 0.04 -0.04 2.97 2.86 2tohA1 CYS 249 HB3 0.04 0.18 -0.07 -0.04 2.97 3.07 2tohA1 ARG 250 H -0.01 0.20 0.11 -0.55 8.46 8.20 2tohA1 ARG 250 HA -0.02 0.12 0.37 -0.75 4.34 4.06 2tohA1 ARG 250 HB2 -0.01 0.10 0.14 -0.04 1.90 2.09 2tohA1 ARG 250 HB3 -0.00 -0.08 0.10 -0.04 1.80 1.79 2tohA1 ARG 250 HG2 -0.01 -0.03 -0.07 -0.04 1.67 1.52 2tohA1 ARG 250 HG3 -0.01 0.06 0.04 -0.04 1.67 1.72 2tohA1 ARG 250 HD2 -0.01 0.03 0.00 -0.04 3.22 3.20 2tohA1 ARG 250 HD3 -0.01 0.04 0.02 -0.04 3.22 3.22 2tohA1 GLU 251 H 0.00 0.07 -0.31 -0.55 8.60 7.82 2tohA1 GLU 251 HA -0.05 0.05 0.27 -0.75 4.29 3.80 2tohA1 GLU 251 HB2 -0.12 0.01 0.04 -0.04 2.09 1.97 2tohA1 GLU 251 HB3 -0.19 0.10 -0.02 -0.04 1.99 1.84 2tohA1 GLU 251 HG2 -0.23 -0.01 0.02 -0.04 2.34 2.08 2tohA1 GLU 251 HG3 -0.05 0.01 0.03 -0.04 2.34 2.28 2tohA1 HIS 252 H -0.01 0.19 -0.30 -0.55 8.41 7.74 2tohA1 HIS 252 HA -0.17 0.05 0.27 -0.75 4.63 4.02 2tohA1 HIS 252 HB2 -0.24 -0.02 0.04 -0.04 3.26 3.01 2tohA1 HIS 252 HB3 -0.22 0.13 0.06 -0.04 3.20 3.13 2tohA1 HIS 252 HD2 -0.70 -0.02 -0.23 -0.04 6.97 5.98 2tohA1 HIS 252 HE1 -0.21 0.44 0.03 -0.04 7.75 7.96 2tohA1 LEU 253 H -0.03 0.37 -0.22 -0.55 8.37 7.94 2tohA1 LEU 253 HA -0.09 0.04 0.32 -0.75 4.35 3.87 2tohA1 LEU 253 HB2 -0.02 0.02 0.10 -0.04 1.64 1.69 2tohA1 LEU 253 HB3 -0.02 -0.03 -0.04 -0.04 1.64 1.51 2tohA1 LEU 253 HG -0.01 0.07 -0.19 -0.04 1.64 1.47 2tohA1 LEU 253 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.81 2tohA1 LEU 253 HD23 -0.00 0.00 -0.28 -0.04 0.89 0.57 2tohA1 GLU 254 H -0.04 0.61 -0.06 -0.55 8.60 8.56 2tohA1 GLU 254 HA -0.02 -0.02 0.34 -0.75 4.29 3.84 2tohA1 GLU 254 HB2 -0.04 0.09 0.12 -0.04 2.09 2.22 2tohA1 GLU 254 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.91 2tohA1 GLU 254 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 2tohA1 GLU 254 HG3 -0.02 0.33 0.09 -0.04 2.34 2.69 2tohA1 GLY 255 H -0.10 0.70 -0.14 -0.55 8.43 8.34 2tohA1 GLY 255 HA2 -0.02 -0.00 0.38 -0.51 4.01 3.86 2tohA1 GLY 255 HA3 -0.11 0.20 0.31 -0.51 4.01 3.90 2tohA1 PHE 256 H -0.16 0.69 -0.22 -0.55 8.34 8.09 2tohA1 PHE 256 HA -0.34 -0.01 0.41 -0.75 4.62 3.93 2tohA1 PHE 256 HB2 -0.71 0.17 0.11 -0.04 3.15 2.68 2tohA1 PHE 256 HB3 -0.26 0.01 0.10 -0.04 3.06 2.87 2tohA1 PHE 256 HD2 -0.24 0.03 -0.10 -0.04 7.28 6.92 2tohA1 PHE 256 HE2 0.05 -0.00 -0.05 -0.04 7.38 7.33 2tohA1 PHE 256 HZ -0.55 -0.05 -0.09 -0.04 7.32 6.59 2tohA1 GLN 257 H 0.01 0.73 -0.04 -0.55 8.47 8.62 2tohA1 GLN 257 HA 0.03 -0.01 0.42 -0.75 4.36 4.05 2tohA1 GLN 257 HB2 0.02 -0.00 0.09 -0.04 2.15 2.21 2tohA1 GLN 257 HB3 -0.01 0.13 0.17 -0.04 2.02 2.26 2tohA1 GLN 257 HG2 -0.04 -0.02 -0.22 -0.04 2.40 2.07 2tohA1 GLN 257 HG3 -0.01 -0.04 0.03 -0.04 2.39 2.33 2tohA1 GLN 257 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 2tohA1 GLN 257 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 2tohA1 LEU 258 H -0.05 0.56 -0.15 -0.55 8.37 8.18 2tohA1 LEU 258 HA -0.04 -0.03 0.32 -0.75 4.35 3.85 2tohA1 LEU 258 HB2 0.19 0.13 0.07 -0.04 1.64 1.98 2tohA1 LEU 258 HB3 0.41 -0.03 -0.01 -0.04 1.64 1.97 2tohA1 LEU 258 HG 0.05 0.18 0.07 -0.04 1.64 1.90 2tohA1 LEU 258 HD13 0.11 -0.01 -0.04 -0.04 0.93 0.94 2tohA1 LEU 258 HD23 0.16 -0.03 -0.01 -0.04 0.89 0.97 2tohA1 LEU 259 H -0.40 0.58 -0.19 -0.55 8.37 7.82 2tohA1 LEU 259 HA -0.96 0.01 0.36 -0.75 4.35 3.01 2tohA1 LEU 259 HB2 -1.07 0.12 0.13 -0.04 1.64 0.78 2tohA1 LEU 259 HB3 -1.97 -0.08 -0.04 -0.04 1.64 -0.49 2tohA1 LEU 259 HG -0.67 0.11 0.00 -0.04 1.64 1.04 2tohA1 LEU 259 HD13 -0.63 -0.01 -0.18 -0.04 0.93 0.06 2tohA1 LEU 259 HD23 -1.07 -0.02 -0.07 -0.04 0.89 -0.31 2tohA1 GLU 260 H -0.29 0.58 -0.26 -0.55 8.60 8.09 2tohA1 GLU 260 HA -0.02 -0.05 0.59 -0.75 4.29 4.06 2tohA1 GLU 260 HB2 -0.03 0.15 0.23 -0.04 2.09 2.41 2tohA1 GLU 260 HB3 0.02 -0.08 0.03 -0.04 1.99 1.93 2tohA1 GLU 260 HG2 0.22 0.15 0.02 -0.04 2.34 2.69 2tohA1 GLU 260 HG3 -0.03 0.03 -0.00 -0.04 2.34 2.30 2tohA1 ARG 261 H -0.20 0.62 0.02 -0.55 8.46 8.34 2tohA1 ARG 261 HA -0.21 0.02 0.40 -0.75 4.34 3.79 2tohA1 ARG 261 HB2 -0.27 0.03 0.10 -0.04 1.90 1.72 2tohA1 ARG 261 HB3 -0.71 0.05 0.07 -0.04 1.80 1.17 2tohA1 ARG 261 HG2 -0.70 -0.00 0.04 -0.04 1.67 0.97 2tohA1 ARG 261 HG3 -0.26 -0.05 0.06 -0.04 1.67 1.38 2tohA1 ARG 261 HD2 -0.53 0.02 -0.03 -0.04 3.22 2.63 2tohA1 ARG 261 HD3 -0.17 -0.05 -0.00 -0.04 3.22 2.96 2tohA1 TYR 262 H -0.17 0.44 -0.27 -0.55 8.29 7.74 2tohA1 TYR 262 HA 0.00 0.21 1.05 -0.75 4.56 5.06 2tohA1 TYR 262 HB2 0.12 0.07 0.00 -0.04 3.06 3.22 2tohA1 TYR 262 HB3 0.10 -0.05 0.17 -0.04 2.98 3.16 2tohA1 TYR 262 HD2 0.11 0.03 0.00 -0.04 7.15 7.26 2tohA1 TYR 262 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.79 2tohA1 CYS 263 H -0.10 0.40 -0.03 -0.55 8.50 8.23 2tohA1 CYS 263 HA 0.00 0.16 0.91 -0.75 4.58 4.90 2tohA1 CYS 263 HB2 -0.56 -0.04 -0.13 -0.04 2.97 2.20 2tohA1 CYS 263 HB3 -0.25 -0.03 0.08 -0.04 2.97 2.73 2tohA1 GLY 264 H -0.00 0.13 -0.05 -0.55 8.43 7.96 2tohA1 GLY 264 HA2 0.02 0.08 0.26 -0.51 4.01 3.85 2tohA1 GLY 264 HA3 0.01 -0.05 0.25 -0.51 4.01 3.71 2tohA1 TYR 265 H 0.15 0.27 -0.25 -0.55 8.29 7.91 2tohA1 TYR 265 HA 0.05 0.06 0.50 -0.75 4.56 4.41 2tohA1 TYR 265 HB2 -0.17 -0.00 -0.34 -0.04 3.06 2.51 2tohA1 TYR 265 HB3 0.03 -0.03 -0.12 -0.04 2.98 2.82 2tohA1 TYR 265 HD2 -0.39 0.08 -0.15 -0.04 7.15 6.65 2tohA1 TYR 265 HE2 -0.13 0.07 -0.05 -0.04 6.85 6.70 2tohA1 ARG 266 H 0.01 0.38 0.26 -0.55 8.46 8.56 2tohA1 ARG 266 HA -0.01 0.10 0.36 -0.75 4.34 4.03 2tohA1 ARG 266 HB2 -0.03 -0.16 0.14 -0.04 1.90 1.81 2tohA1 ARG 266 HB3 0.02 0.21 -0.14 -0.04 1.80 1.85 2tohA1 ARG 266 HG2 -0.07 0.25 -0.11 -0.04 1.67 1.70 2tohA1 ARG 266 HG3 -0.07 -0.27 -0.15 -0.04 1.67 1.14 2tohA1 ARG 266 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.06 2tohA1 ARG 266 HD3 -0.02 0.08 -0.16 -0.04 3.22 3.08 2tohA1 GLU 267 H -0.20 0.15 0.13 -0.55 8.60 8.12 2tohA1 GLU 267 HA -0.48 0.21 0.65 -0.75 4.29 3.92 2tohA1 GLU 267 HB2 -0.09 0.04 0.15 -0.04 2.09 2.15 2tohA1 GLU 267 HB3 -0.23 0.01 0.11 -0.04 1.99 1.85 2tohA1 GLU 267 HG2 -0.06 -0.03 0.14 -0.04 2.34 2.35 2tohA1 GLU 267 HG3 -0.04 -0.00 0.01 -0.04 2.34 2.27 2tohA1 ASP 268 H -0.05 0.06 -0.16 -0.55 8.40 7.70 2tohA1 ASP 268 HA 0.02 0.27 0.82 -0.75 4.63 4.99 2tohA1 ASP 268 HB2 -0.03 0.01 0.04 -0.04 2.71 2.69 2tohA1 ASP 268 HB3 -0.02 -0.01 0.16 -0.04 2.70 2.79 2tohA1 SER 269 H -0.13 0.35 -0.41 -0.55 8.46 7.74 2tohA1 SER 269 HA -0.22 0.03 0.70 -0.75 4.49 4.25 2tohA1 SER 269 HB2 -0.11 0.02 -0.12 -0.04 3.95 3.71 2tohA1 SER 269 HB3 -0.14 -0.04 -0.10 -0.04 3.93 3.60 2tohA1 ILE 270 H -0.50 0.05 0.09 -0.55 8.25 7.34 2tohA1 ILE 270 HA -2.08 0.15 0.60 -0.75 4.18 2.09 2tohA1 ILE 270 HB -0.93 -0.09 0.10 -0.04 1.89 0.94 2tohA1 ILE 270 HG12 -1.01 0.06 -0.04 -0.04 1.49 0.46 2tohA1 ILE 270 HG13 -0.65 -0.05 -0.07 -0.04 1.21 0.41 2tohA1 ILE 270 HG23 -1.29 0.04 -0.10 -0.04 0.93 -0.46 2tohA1 ILE 270 HD13 -0.60 -0.00 -0.16 -0.04 0.88 0.08 2tohA1 PRO 271 HA -0.27 0.09 0.43 -0.51 4.44 4.18 2tohA1 PRO 271 HB2 -0.21 -0.06 -0.13 -0.04 2.28 1.84 2tohA1 PRO 271 HB3 -0.12 0.19 0.01 -0.04 2.02 2.06 2tohA1 PRO 271 HG2 -0.98 0.03 0.03 -0.04 2.03 1.06 2tohA1 PRO 271 HG3 -0.62 0.14 0.06 -0.04 2.03 1.57 2tohA1 PRO 271 HD2 -0.92 0.03 0.15 -0.04 3.68 2.90 2tohA1 PRO 271 HD3 -2.16 0.12 0.29 -0.04 3.65 1.85 2tohA1 GLN 272 H -0.17 0.17 0.15 -0.55 8.47 8.07 2tohA1 GLN 272 HA -0.12 0.16 0.71 -0.75 4.36 4.36 2tohA1 GLN 272 HB2 -0.34 -0.07 0.16 -0.04 2.15 1.85 2tohA1 GLN 272 HB3 -0.49 -0.02 0.07 -0.04 2.02 1.53 2tohA1 GLN 272 HG2 -0.26 0.08 0.07 -0.04 2.40 2.25 2tohA1 GLN 272 HG3 -0.98 0.00 0.06 -0.04 2.39 1.43 2tohA1 GLN 272 HE21 0.05 0.34 0.17 -0.04 6.97 7.49 2tohA1 GLN 272 HE22 -0.05 0.01 0.05 -0.04 7.69 7.66 2tohA1 LEU 273 H -0.04 0.24 0.11 -0.55 8.37 8.12 2tohA1 LEU 273 HA 0.02 0.08 0.32 -0.75 4.35 4.01 2tohA1 LEU 273 HB2 -0.02 0.04 0.06 -0.04 1.64 1.67 2tohA1 LEU 273 HB3 -0.02 0.05 -0.13 -0.04 1.64 1.50 2tohA1 LEU 273 HG 0.03 -0.00 -0.10 -0.04 1.64 1.53 2tohA1 LEU 273 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2tohA1 LEU 273 HD23 -0.01 0.03 -0.20 -0.04 0.89 0.67 2tohA1 GLU 274 H -0.02 0.17 -0.21 -0.55 8.60 8.00 2tohA1 GLU 274 HA 0.04 0.06 0.37 -0.75 4.29 4.02 2tohA1 GLU 274 HB2 0.08 0.08 0.17 -0.04 2.09 2.38 2tohA1 GLU 274 HB3 0.12 -0.01 0.06 -0.04 1.99 2.12 2tohA1 GLU 274 HG2 0.11 0.04 -0.01 -0.04 2.34 2.45 2tohA1 GLU 274 HG3 0.10 0.03 -0.18 -0.04 2.34 2.25 2tohA1 ASP 275 H -0.02 0.17 -0.20 -0.55 8.40 7.81 2tohA1 ASP 275 HA 0.07 0.06 0.48 -0.75 4.63 4.48 2tohA1 ASP 275 HB2 -0.00 0.07 0.10 -0.04 2.71 2.84 2tohA1 ASP 275 HB3 0.04 0.06 0.07 -0.04 2.70 2.83 2tohA1 VAL 276 H 0.04 0.37 -0.19 -0.55 8.24 7.91 2tohA1 VAL 276 HA 0.10 0.10 0.45 -0.75 4.13 4.02 2tohA1 VAL 276 HB 0.09 0.04 0.05 -0.04 2.12 2.26 2tohA1 VAL 276 HG13 0.12 -0.01 -0.16 -0.04 0.97 0.88 2tohA1 VAL 276 HG23 0.11 0.04 -0.13 -0.04 0.95 0.92 2tohA1 SER 277 H 0.09 0.62 -0.04 -0.55 8.46 8.58 2tohA1 SER 277 HA 0.14 0.02 0.36 -0.75 4.49 4.26 2tohA1 SER 277 HB2 0.07 0.11 0.12 -0.04 3.95 4.21 2tohA1 SER 277 HB3 0.08 0.08 0.13 -0.04 3.93 4.18 2tohA1 ARG 278 H 0.10 0.41 -0.17 -0.55 8.46 8.25 2tohA1 ARG 278 HA 0.06 0.01 0.35 -0.75 4.34 4.01 2tohA1 ARG 278 HB2 0.08 0.17 0.22 -0.04 1.90 2.32 2tohA1 ARG 278 HB3 0.10 0.15 0.15 -0.04 1.80 2.16 2tohA1 ARG 278 HG2 0.04 -0.03 0.05 -0.04 1.67 1.69 2tohA1 ARG 278 HG3 0.06 -0.05 0.03 -0.04 1.67 1.67 2tohA1 ARG 278 HD2 0.08 0.09 -0.14 -0.04 3.22 3.20 2tohA1 ARG 278 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 2tohA1 PHE 279 H 0.23 0.37 -0.32 -0.55 8.34 8.07 2tohA1 PHE 279 HA -0.01 0.00 0.35 -0.75 4.62 4.21 2tohA1 PHE 279 HB2 0.01 0.03 0.08 -0.04 3.15 3.23 2tohA1 PHE 279 HB3 0.01 0.11 0.19 -0.04 3.06 3.32 2tohA1 PHE 279 HD2 -0.00 0.05 -0.13 -0.04 7.28 7.15 2tohA1 PHE 279 HE2 -0.00 -0.01 -0.15 -0.04 7.38 7.17 2tohA1 PHE 279 HZ -0.07 -0.03 -0.12 -0.04 7.32 7.07 2tohA1 LEU 280 H 0.22 0.61 -0.06 -0.55 8.37 8.59 2tohA1 LEU 280 HA -0.15 -0.02 0.41 -0.75 4.35 3.83 2tohA1 LEU 280 HB2 0.16 0.07 0.06 -0.04 1.64 1.89 2tohA1 LEU 280 HB3 0.16 -0.08 -0.09 -0.04 1.64 1.59 2tohA1 LEU 280 HG 0.28 0.06 -0.07 -0.04 1.64 1.88 2tohA1 LEU 280 HD13 0.12 -0.04 -0.21 -0.04 0.93 0.75 2tohA1 LEU 280 HD23 0.07 0.03 -0.21 -0.04 0.89 0.74 2tohA1 LYS 281 H 0.05 0.75 -0.08 -0.55 8.42 8.59 2tohA1 LYS 281 HA 0.03 -0.05 0.27 -0.75 4.32 3.82 2tohA1 LYS 281 HB2 0.02 0.07 0.15 -0.04 1.87 2.07 2tohA1 LYS 281 HB3 0.02 -0.09 -0.02 -0.04 1.79 1.66 2tohA1 LYS 281 HG2 0.06 -0.01 -0.13 -0.04 1.46 1.34 2tohA1 LYS 281 HG3 0.08 0.32 0.10 -0.04 1.46 1.91 2tohA1 LYS 281 HD2 0.05 -0.05 -0.07 -0.04 1.69 1.57 2tohA1 LYS 281 HD3 0.05 -0.03 -0.06 -0.04 1.68 1.60 2tohA1 LYS 281 HE2 0.08 0.01 -0.07 -0.04 2.99 2.96 2tohA1 LYS 281 HE3 0.08 -0.07 -0.10 -0.04 2.99 2.86 2tohA1 GLU 282 H -0.09 0.49 -0.19 -0.55 8.60 8.27 2tohA1 GLU 282 HA -0.06 0.05 0.56 -0.75 4.29 4.08 2tohA1 GLU 282 HB2 -0.16 0.08 0.05 -0.04 2.09 2.03 2tohA1 GLU 282 HB3 -0.10 -0.08 0.12 -0.04 1.99 1.89 2tohA1 GLU 282 HG2 -0.04 -0.06 -0.02 -0.04 2.34 2.19 2tohA1 GLU 282 HG3 -0.04 0.29 0.09 -0.04 2.34 2.64 2tohA1 ARG 283 H -0.20 0.43 -0.31 -0.55 8.46 7.82 2tohA1 ARG 283 HA -0.18 0.16 1.03 -0.75 4.34 4.59 2tohA1 ARG 283 HB2 -0.69 0.04 0.04 -0.04 1.90 1.26 2tohA1 ARG 283 HB3 -0.37 -0.01 0.16 -0.04 1.80 1.54 2tohA1 ARG 283 HG2 -0.16 0.13 0.04 -0.04 1.67 1.64 2tohA1 ARG 283 HG3 -0.16 -0.05 0.16 -0.04 1.67 1.58 2tohA1 ARG 283 HD2 -0.47 -0.00 -0.02 -0.04 3.22 2.68 2tohA1 ARG 283 HD3 -0.07 -0.02 0.03 -0.04 3.22 3.11 2tohA1 THR 284 H -0.05 0.61 0.29 -0.55 8.28 8.58 2tohA1 THR 284 HA -0.00 0.19 1.01 -0.75 4.39 4.83 2tohA1 THR 284 HB 0.12 -0.08 0.06 -0.04 4.32 4.37 2tohA1 THR 284 HG23 -0.01 -0.01 -0.42 -0.04 1.22 0.74 2tohA1 GLY 285 H 0.01 0.28 0.14 -0.55 8.43 8.32 2tohA1 GLY 285 HA2 0.02 0.11 0.39 -0.51 4.01 4.03 2tohA1 GLY 285 HA3 0.02 0.07 0.65 -0.51 4.01 4.24 2tohA1 PHE 286 H 0.20 -0.01 -0.31 -0.55 8.34 7.68 2tohA1 PHE 286 HA 0.04 0.42 0.71 -0.75 4.62 5.03 2tohA1 PHE 286 HB2 0.00 -0.02 -0.02 -0.04 3.15 3.07 2tohA1 PHE 286 HB3 0.05 -0.08 -0.17 -0.04 3.06 2.82 2tohA1 PHE 286 HD2 0.04 0.00 -0.14 -0.04 7.28 7.14 2tohA1 PHE 286 HE2 0.03 0.05 -0.18 -0.04 7.38 7.23 2tohA1 PHE 286 HZ -0.03 -0.03 -0.09 -0.04 7.32 7.13 2tohA1 GLN 287 H 0.11 0.57 0.41 -0.55 8.47 9.02 2tohA1 GLN 287 HA 0.15 0.11 0.83 -0.75 4.36 4.70 2tohA1 GLN 287 HB2 0.12 -0.05 0.06 -0.04 2.15 2.24 2tohA1 GLN 287 HB3 0.10 0.09 -0.20 -0.04 2.02 1.97 2tohA1 GLN 287 HG2 0.06 0.20 -0.03 -0.04 2.40 2.58 2tohA1 GLN 287 HG3 0.13 -0.08 -0.20 -0.04 2.39 2.20 2tohA1 GLN 287 HE21 0.17 -0.07 -0.06 -0.04 6.97 6.97 2tohA1 GLN 287 HE22 0.10 0.16 -0.08 -0.04 7.69 7.82 2tohA1 LEU 288 H 0.13 0.07 0.14 -0.55 8.37 8.16 2tohA1 LEU 288 HA 0.21 0.29 0.98 -0.75 4.35 5.07 2tohA1 LEU 288 HB2 0.07 -0.06 -0.03 -0.04 1.64 1.58 2tohA1 LEU 288 HB3 0.10 0.02 -0.05 -0.04 1.64 1.66 2tohA1 LEU 288 HG 0.17 -0.03 -0.20 -0.04 1.64 1.54 2tohA1 LEU 288 HD13 0.12 0.02 -0.09 -0.04 0.93 0.93 2tohA1 LEU 288 HD23 0.33 0.02 -0.17 -0.04 0.89 1.03 2tohA1 ARG 289 H 0.03 0.61 0.24 -0.55 8.46 8.79 2tohA1 ARG 289 HA -0.13 0.16 0.66 -0.75 4.34 4.28 2tohA1 ARG 289 HB2 0.09 -0.02 -0.36 -0.04 1.90 1.57 2tohA1 ARG 289 HB3 0.03 -0.08 -0.15 -0.04 1.80 1.57 2tohA1 ARG 289 HG2 0.21 0.10 -0.09 -0.04 1.67 1.85 2tohA1 ARG 289 HG3 0.28 -0.03 -0.13 -0.04 1.67 1.75 2tohA1 ARG 289 HD2 0.13 -0.04 -0.19 -0.04 3.22 3.08 2tohA1 ARG 289 HD3 0.10 -0.05 -0.21 -0.04 3.22 3.03 2tohA1 PRO 290 HA -0.08 0.29 0.56 -0.51 4.44 4.71 2tohA1 PRO 290 HB2 -0.08 -0.03 -0.13 -0.04 2.28 1.99 2tohA1 PRO 290 HB3 -0.15 -0.03 -0.00 -0.04 2.02 1.79 2tohA1 PRO 290 HG2 -0.12 0.07 0.09 -0.04 2.03 2.03 2tohA1 PRO 290 HG3 -0.40 0.08 -0.02 -0.04 2.03 1.65 2tohA1 PRO 290 HD2 -0.84 0.13 0.13 -0.04 3.68 3.05 2tohA1 PRO 290 HD3 -0.60 0.08 0.03 -0.04 3.65 3.12 2tohA1 VAL 291 H -0.04 0.56 0.13 -0.55 8.24 8.33 2tohA1 VAL 291 HA -0.04 0.23 0.82 -0.75 4.13 4.39 2tohA1 VAL 291 HB -0.05 0.04 -0.31 -0.04 2.12 1.76 2tohA1 VAL 291 HG13 -0.04 -0.03 -0.55 -0.04 0.97 0.31 2tohA1 VAL 291 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.74 2tohA1 ALA 292 H -0.17 0.25 0.04 -0.55 8.40 7.97 2tohA1 ALA 292 HA -0.09 0.02 0.41 -0.75 4.34 3.93 2tohA1 ALA 292 HB3 -0.56 0.02 0.08 -0.04 1.41 0.92 2tohA1 GLY 293 H 0.02 -0.02 -0.52 -0.55 8.43 7.37 2tohA1 GLY 293 HA2 0.16 -0.07 0.25 -0.51 4.01 3.84 2tohA1 GLY 293 HA3 0.11 0.25 0.88 -0.51 4.01 4.75 2tohA1 LEU 294 H 0.11 0.05 0.05 -0.55 8.37 8.04 2tohA1 LEU 294 HA 0.08 -0.09 0.39 -0.75 4.35 3.98 2tohA1 LEU 294 HB2 0.09 0.06 -0.10 -0.04 1.64 1.64 2tohA1 LEU 294 HB3 0.08 0.09 -0.04 -0.04 1.64 1.73 2tohA1 LEU 294 HG 0.13 -0.06 0.04 -0.04 1.64 1.71 2tohA1 LEU 294 HD13 0.12 0.01 -0.03 -0.04 0.93 0.99 2tohA1 LEU 294 HD23 0.14 0.00 0.06 -0.04 0.89 1.05 2tohA1 LEU 295 H 0.05 0.02 0.03 -0.55 8.37 7.92 2tohA1 LEU 295 HA 0.05 0.33 0.73 -0.75 4.35 4.71 2tohA1 LEU 295 HB2 0.02 -0.13 0.03 -0.04 1.64 1.52 2tohA1 LEU 295 HB3 0.04 0.13 -0.01 -0.04 1.64 1.77 2tohA1 LEU 295 HG 0.03 -0.08 -0.08 -0.04 1.64 1.48 2tohA1 LEU 295 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 2tohA1 LEU 295 HD23 0.08 0.08 0.18 -0.04 0.89 1.18 2tohA1 SER 296 H 0.06 0.23 0.18 -0.55 8.46 8.39 2tohA1 SER 296 HA 0.06 0.11 0.49 -0.75 4.49 4.39 2tohA1 SER 296 HB2 0.07 -0.06 0.13 -0.04 3.95 4.05 2tohA1 SER 296 HB3 0.07 0.11 0.11 -0.04 3.93 4.18 2tohA1 ALA 297 H 0.05 0.12 0.16 -0.55 8.40 8.18 2tohA1 ALA 297 HA 0.02 0.12 0.40 -0.75 4.34 4.13 2tohA1 ALA 297 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 2tohA1 ARG 298 H 0.06 0.01 -0.11 -0.55 8.46 7.87 2tohA1 ARG 298 HA 0.05 0.12 0.43 -0.75 4.34 4.18 2tohA1 ARG 298 HB2 0.08 -0.01 0.08 -0.04 1.90 2.01 2tohA1 ARG 298 HB3 0.10 -0.07 0.05 -0.04 1.80 1.83 2tohA1 ARG 298 HG2 0.12 -0.00 -0.18 -0.04 1.67 1.57 2tohA1 ARG 298 HG3 0.08 0.06 0.01 -0.04 1.67 1.79 2tohA1 ARG 298 HD2 0.17 -0.05 -0.04 -0.04 3.22 3.26 2tohA1 ARG 298 HD3 0.17 0.10 -0.01 -0.04 3.22 3.43 2tohA1 ASP 299 H 0.09 -0.01 -0.32 -0.55 8.40 7.61 2tohA1 ASP 299 HA 0.13 0.05 0.33 -0.75 4.63 4.38 2tohA1 ASP 299 HB2 0.09 -0.03 0.14 -0.04 2.71 2.87 2tohA1 ASP 299 HB3 0.12 0.25 0.22 -0.04 2.70 3.25 2tohA1 LEU 301 HA -0.04 -0.12 0.31 -0.75 4.35 3.74 2tohA1 LEU 301 HB2 -0.01 0.06 0.10 -0.04 1.64 1.75 2tohA1 LEU 301 HB3 -0.03 -0.01 -0.02 -0.04 1.64 1.54 2tohA1 LEU 301 HG -0.07 0.20 0.13 -0.04 1.64 1.85 2tohA1 LEU 301 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 2tohA1 LEU 301 HD23 -0.20 -0.03 -0.03 -0.04 0.89 0.58 2tohA1 ALA 302 H 0.05 0.73 -0.57 -0.55 8.40 8.06 2tohA1 ALA 302 HA 0.03 0.03 0.31 -0.75 4.34 3.95 2tohA1 ALA 302 HB3 0.11 -0.01 0.05 -0.04 1.41 1.52 2tohA1 SER 303 H 0.09 0.41 0.11 -0.55 8.46 8.52 2tohA1 SER 303 HA 0.20 0.01 0.51 -0.75 4.49 4.46 2tohA1 SER 303 HB2 0.07 -0.03 0.11 -0.04 3.95 4.06 2tohA1 SER 303 HB3 0.09 0.04 -0.03 -0.04 3.93 3.99 2tohA1 LEU 304 H 0.08 0.15 -0.12 -0.55 8.37 7.94 2tohA1 LEU 304 HA 0.18 -0.00 0.32 -0.75 4.35 4.09 2tohA1 LEU 304 HB2 0.06 0.11 0.19 -0.04 1.64 1.96 2tohA1 LEU 304 HB3 0.06 0.00 -0.00 -0.04 1.64 1.66 2tohA1 LEU 304 HG 0.25 -0.04 -0.11 -0.04 1.64 1.69 2tohA1 LEU 304 HD13 0.42 -0.02 -0.09 -0.04 0.93 1.20 2tohA1 LEU 304 HD23 0.18 0.00 0.02 -0.04 0.89 1.04 2tohA1 ALA 305 H -0.01 0.37 -0.60 -0.55 8.40 7.62 2tohA1 ALA 305 HA -0.24 0.04 0.30 -0.75 4.34 3.69 2tohA1 ALA 305 HB3 -0.27 0.07 -0.18 -0.04 1.41 0.99 2tohA1 PHE 306 H 0.12 0.50 -0.35 -0.55 8.34 8.06 2tohA1 PHE 306 HA -0.24 0.18 0.84 -0.75 4.62 4.65 2tohA1 PHE 306 HB2 -0.03 0.04 0.02 -0.04 3.15 3.13 2tohA1 PHE 306 HB3 0.06 -0.04 0.10 -0.04 3.06 3.15 2tohA1 PHE 306 HD2 0.10 0.13 -0.09 -0.04 7.28 7.38 2tohA1 PHE 306 HE2 0.03 -0.01 -0.35 -0.04 7.38 7.01 2tohA1 PHE 306 HZ 0.02 -0.05 -0.73 -0.04 7.32 6.52 2tohA1 ARG 307 H -0.35 0.54 -0.32 -0.55 8.46 7.78 2tohA1 ARG 307 HA -1.33 0.04 0.25 -0.75 4.34 2.54 2tohA1 ARG 307 HB2 -0.47 0.27 0.11 -0.04 1.90 1.76 2tohA1 ARG 307 HB3 -1.21 -0.11 0.08 -0.04 1.80 0.52 2tohA1 ARG 307 HG2 -0.66 -0.01 -0.03 -0.04 1.67 0.93 2tohA1 ARG 307 HG3 -0.72 -0.02 -0.27 -0.04 1.67 0.61 2tohA1 ARG 307 HD2 -0.22 0.03 -0.10 -0.04 3.22 2.88 2tohA1 ARG 307 HD3 -0.16 0.01 -0.17 -0.04 3.22 2.85 2tohA1 VAL 308 H -0.07 0.39 -0.17 -0.55 8.24 7.84 2tohA1 VAL 308 HA 0.07 0.21 0.86 -0.75 4.13 4.51 2tohA1 VAL 308 HB 0.10 0.04 0.00 -0.04 2.12 2.22 2tohA1 VAL 308 HG13 0.10 -0.03 -0.53 -0.04 0.97 0.47 2tohA1 VAL 308 HG23 0.07 0.02 -0.21 -0.04 0.95 0.78 2tohA1 PHE 309 H 0.39 0.76 0.20 -0.55 8.34 9.14 2tohA1 PHE 309 HA 0.17 0.09 0.63 -0.75 4.62 4.76 2tohA1 PHE 309 HB2 0.27 0.02 -0.11 -0.04 3.15 3.29 2tohA1 PHE 309 HB3 0.15 -0.03 0.01 -0.04 3.06 3.16 2tohA1 PHE 309 HD2 0.05 -0.03 -0.17 -0.04 7.28 7.09 2tohA1 PHE 309 HE2 -0.15 -0.07 -0.08 -0.04 7.38 7.04 2tohA1 PHE 309 HZ -0.62 -0.05 -0.07 -0.04 7.32 6.54 2tohA1 GLN 310 H -0.31 0.17 0.05 -0.55 8.47 7.83 2tohA1 GLN 310 HA -0.11 0.15 0.41 -0.75 4.36 4.06 2tohA1 GLN 310 HB2 -0.25 -0.04 0.10 -0.04 2.15 1.92 2tohA1 GLN 310 HB3 -0.11 -0.05 -0.09 -0.04 2.02 1.73 2tohA1 GLN 310 HG2 -0.03 0.02 -0.04 -0.04 2.40 2.30 2tohA1 GLN 310 HG3 -0.02 0.04 -0.05 -0.04 2.39 2.32 2tohA1 GLN 310 HE21 0.09 0.01 -0.12 -0.04 6.97 6.90 2tohA1 GLN 310 HE22 0.06 0.04 -0.04 -0.04 7.69 7.71 2tohA1 CYS 311 H -0.11 0.96 0.35 -0.55 8.50 9.16 2tohA1 CYS 311 HA -0.17 0.10 0.88 -0.75 4.58 4.65 2tohA1 CYS 311 HB2 0.14 0.06 -0.30 -0.04 2.97 2.82 2tohA1 CYS 311 HB3 0.03 -0.03 -0.05 -0.04 2.97 2.88 2tohA1 THR 312 H 0.00 0.13 0.04 -0.55 8.28 7.91 2tohA1 THR 312 HA -0.03 0.27 0.58 -0.75 4.39 4.46 2tohA1 THR 312 HB -0.58 -0.07 -0.01 -0.04 4.32 3.62 2tohA1 THR 312 HG23 0.07 0.09 -0.08 -0.04 1.22 1.26 2tohA1 GLN 313 H -0.03 0.15 0.15 -0.55 8.47 8.19 2tohA1 GLN 313 HA 0.02 0.18 0.77 -0.75 4.36 4.57 2tohA1 GLN 313 HB2 0.03 0.03 0.05 -0.04 2.15 2.22 2tohA1 GLN 313 HB3 0.06 -0.02 -0.08 -0.04 2.02 1.94 2tohA1 GLN 313 HG2 0.04 -0.05 0.03 -0.04 2.40 2.38 2tohA1 GLN 313 HG3 -0.01 0.04 -0.11 -0.04 2.39 2.27 2tohA1 GLN 313 HE21 -0.01 0.36 -0.05 -0.04 6.97 7.23 2tohA1 GLN 313 HE22 -0.01 -0.19 -0.02 -0.04 7.69 7.43 2tohA1 TYR 314 H -0.17 0.07 0.05 -0.55 8.29 7.70 2tohA1 TYR 314 HA 0.17 0.08 0.55 -0.75 4.56 4.61 2tohA1 TYR 314 HB2 0.05 0.03 0.03 -0.04 3.06 3.13 2tohA1 TYR 314 HB3 0.02 0.00 0.08 -0.04 2.98 3.04 2tohA1 TYR 314 HD2 0.10 0.09 -0.22 -0.04 7.15 7.07 2tohA1 TYR 314 HE2 0.11 0.05 -0.15 -0.04 6.85 6.81 2tohA1 ILE 315 H 0.35 0.09 0.15 -0.55 8.25 8.28 2tohA1 ILE 315 HA 0.18 -0.03 0.57 -0.75 4.18 4.14 2tohA1 ILE 315 HB 0.22 0.01 0.10 -0.04 1.89 2.18 2tohA1 ILE 315 HG12 0.16 0.04 0.08 -0.04 1.49 1.72 2tohA1 ILE 315 HG13 0.18 -0.06 0.12 -0.04 1.21 1.41 2tohA1 ILE 315 HG23 0.28 0.04 -0.16 -0.04 0.93 1.04 2tohA1 ILE 315 HD13 0.17 -0.01 -0.01 -0.04 0.88 1.00 2tohA1 ARG 316 H 0.21 0.09 0.11 -0.55 8.46 8.32 2tohA1 ARG 316 HA 0.46 0.11 0.51 -0.75 4.34 4.66 2tohA1 ARG 316 HB2 0.19 0.04 0.09 -0.04 1.90 2.17 2tohA1 ARG 316 HB3 0.20 -0.03 0.05 -0.04 1.80 1.98 2tohA1 ARG 316 HG2 0.12 -0.12 -0.23 -0.04 1.67 1.40 2tohA1 ARG 316 HG3 0.09 0.27 -0.15 -0.04 1.67 1.84 2tohA1 ARG 316 HD2 0.11 -0.16 0.00 -0.04 3.22 3.12 2tohA1 ARG 316 HD3 0.06 0.24 -0.03 -0.04 3.22 3.45 2tohA1 HIS 317 H 0.30 0.10 0.09 -0.55 8.41 8.36 2tohA1 HIS 317 HA -0.49 -0.01 0.34 -0.75 4.63 3.71 2tohA1 HIS 317 HB2 -0.35 0.00 0.01 -0.04 3.26 2.89 2tohA1 HIS 317 HB3 -0.08 0.01 -0.04 -0.04 3.20 3.04 2tohA1 HIS 317 HD2 -0.65 0.02 0.05 -0.04 6.97 6.34 2tohA1 HIS 317 HE1 -0.05 0.05 0.00 -0.04 7.75 7.70 2tohA1 ALA 318 H -0.55 0.07 0.13 -0.55 8.40 7.50 2tohA1 ALA 318 HA -0.01 0.14 0.21 -0.75 4.34 3.93 2tohA1 ALA 318 HB3 -0.09 -0.00 0.07 -0.04 1.41 1.35 2tohA1 SER 319 H 0.52 0.02 -0.46 -0.55 8.46 7.99 2tohA1 SER 319 HA 0.07 0.10 0.54 -0.75 4.49 4.46 2tohA1 SER 319 HB2 0.04 0.02 0.10 -0.04 3.95 4.06 2tohA1 SER 319 HB3 0.15 -0.07 0.08 -0.04 3.93 4.04 2tohA1 SER 320 H 0.10 0.33 -0.17 -0.55 8.46 8.18 2tohA1 SER 320 HA 0.04 0.21 0.96 -0.75 4.49 4.94 2tohA1 SER 320 HB2 0.03 -0.00 0.02 -0.04 3.95 3.95 2tohA1 SER 320 HB3 0.06 0.07 0.29 -0.04 3.93 4.30 2tohA1 PRO 321 HA 0.04 0.08 0.42 -0.51 4.44 4.46 2tohA1 PRO 321 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 2tohA1 PRO 321 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2tohA1 PRO 321 HG2 -0.01 -0.04 0.03 -0.04 2.03 1.97 2tohA1 PRO 321 HG3 -0.00 0.07 0.02 -0.04 2.03 2.07 2tohA1 PRO 321 HD2 0.02 0.21 -0.08 -0.04 3.68 3.79 2tohA1 PRO 321 HD3 0.03 0.36 -0.29 -0.04 3.65 3.70 2tohA1 MET 322 H 0.02 0.09 -0.20 -0.55 8.47 7.83 2tohA1 MET 322 HA -0.01 0.14 0.54 -0.75 4.52 4.44 2tohA1 MET 322 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.14 2tohA1 MET 322 HB3 0.05 0.02 -0.07 -0.04 2.03 1.98 2tohA1 MET 322 HG2 -0.08 0.00 0.01 -0.04 2.63 2.52 2tohA1 MET 322 HG3 -0.00 -0.07 0.09 -0.04 2.56 2.54 2tohA1 MET 322 HE3 -0.07 0.02 -0.07 -0.04 2.10 1.94 2tohA1 HIS 323 H 0.11 0.21 -0.35 -0.55 8.41 7.83 2tohA1 HIS 323 HA 0.04 0.19 0.89 -0.75 4.63 5.00 2tohA1 HIS 323 HB2 0.04 -0.00 -0.10 -0.04 3.26 3.15 2tohA1 HIS 323 HB3 0.01 -0.05 0.05 -0.04 3.20 3.17 2tohA1 HIS 323 HD2 -0.02 -0.05 -0.34 -0.04 6.97 6.51 2tohA1 HIS 323 HE1 0.06 0.12 -0.04 -0.04 7.75 7.85 2tohA1 SER 324 H -0.43 0.27 0.05 -0.55 8.46 7.81 2tohA1 SER 324 HA -0.07 0.10 0.83 -0.75 4.49 4.60 2tohA1 SER 324 HB2 0.03 -0.02 -0.10 -0.04 3.95 3.82 2tohA1 SER 324 HB3 -0.04 0.02 0.05 -0.04 3.93 3.93 2tohA1 PRO 325 HA 0.04 0.12 0.41 -0.51 4.44 4.50 2tohA1 PRO 325 HB2 0.16 -0.17 0.18 -0.04 2.28 2.41 2tohA1 PRO 325 HB3 0.14 0.05 0.06 -0.04 2.02 2.23 2tohA1 PRO 325 HG2 0.02 -0.05 0.05 -0.04 2.03 2.02 2tohA1 PRO 325 HG3 0.32 0.09 0.01 -0.04 2.03 2.40 2tohA1 PRO 325 HD2 -0.10 0.00 0.19 -0.04 3.68 3.73 2tohA1 PRO 325 HD3 -0.03 0.20 0.16 -0.04 3.65 3.94 2tohA1 GLU 326 H 0.19 -0.02 0.01 -0.55 8.60 8.23 2tohA1 GLU 326 HA 0.14 0.15 0.43 -0.75 4.29 4.25 2tohA1 GLU 326 HB2 0.26 0.15 -0.02 -0.04 2.09 2.44 2tohA1 GLU 326 HB3 0.18 0.03 0.07 -0.04 1.99 2.23 2tohA1 GLU 326 HG2 0.21 0.05 -0.03 -0.04 2.34 2.53 2tohA1 GLU 326 HG3 0.32 -0.08 0.05 -0.04 2.34 2.59 2tohA1 PRO 327 HA -0.05 0.06 0.51 -0.51 4.44 4.45 2tohA1 PRO 327 HB2 0.28 0.00 0.02 -0.04 2.28 2.54 2tohA1 PRO 327 HB3 0.10 0.09 0.10 -0.04 2.02 2.27 2tohA1 PRO 327 HG2 0.19 -0.04 0.14 -0.04 2.03 2.29 2tohA1 PRO 327 HG3 0.17 0.02 0.09 -0.04 2.03 2.27 2tohA1 PRO 327 HD2 0.16 0.04 0.22 -0.04 3.68 4.06 2tohA1 PRO 327 HD3 0.12 0.20 0.16 -0.04 3.65 4.09 2tohA1 ASP 328 H 0.17 0.04 0.19 -0.55 8.40 8.24 2tohA1 ASP 328 HA -0.25 0.29 0.79 -0.75 4.63 4.70 2tohA1 ASP 328 HB2 0.07 0.11 0.12 -0.04 2.71 2.96 2tohA1 ASP 328 HB3 0.22 0.14 -0.17 -0.04 2.70 2.84 2tohA1 CYS 329 H -0.08 0.45 0.01 -0.55 8.50 8.34 2tohA1 CYS 329 HA 0.06 0.18 0.37 -0.75 4.58 4.44 2tohA1 CYS 329 HB2 0.02 0.04 0.02 -0.04 2.97 3.01 2tohA1 CYS 329 HB3 -0.03 0.07 -0.22 -0.04 2.97 2.75 2tohA1 CYS 330 H 0.15 0.02 -0.25 -0.55 8.50 7.87 2tohA1 CYS 330 HA 0.30 0.15 0.41 -0.75 4.58 4.68 2tohA1 CYS 330 HB2 0.10 -0.03 0.05 -0.04 2.97 3.05 2tohA1 CYS 330 HB3 -0.02 0.13 -0.02 -0.04 2.97 3.01 2tohA1 HIS 331 H 0.20 -0.02 -0.19 -0.55 8.41 7.86 2tohA1 HIS 331 HA 0.01 0.16 0.40 -0.75 4.63 4.45 2tohA1 HIS 331 HB2 0.02 0.12 0.11 -0.04 3.26 3.48 2tohA1 HIS 331 HB3 0.09 -0.18 0.21 -0.04 3.20 3.27 2tohA1 HIS 331 HD2 0.24 -0.04 -0.11 -0.04 6.97 7.02 2tohA1 HIS 331 HE1 -0.35 -0.05 -0.43 -0.04 7.75 6.88 2tohA1 GLU 332 H 0.20 0.45 -0.18 -0.55 8.60 8.53 2tohA1 GLU 332 HA 0.25 0.05 0.30 -0.75 4.29 4.14 2tohA1 GLU 332 HB2 0.19 0.08 0.07 -0.04 2.09 2.39 2tohA1 GLU 332 HB3 0.38 -0.02 -0.04 -0.04 1.99 2.27 2tohA1 GLU 332 HG2 0.16 0.27 -0.06 -0.04 2.34 2.68 2tohA1 GLU 332 HG3 0.15 -0.06 0.02 -0.04 2.34 2.41 2tohA1 LEU 333 H 0.19 0.70 -0.07 -0.55 8.37 8.64 2tohA1 LEU 333 HA 0.20 0.03 0.44 -0.75 4.35 4.27 2tohA1 LEU 333 HB2 0.38 0.08 0.10 -0.04 1.64 2.16 2tohA1 LEU 333 HB3 0.26 -0.01 0.03 -0.04 1.64 1.87 2tohA1 LEU 333 HG 0.14 -0.02 0.05 -0.04 1.64 1.76 2tohA1 LEU 333 HD13 -0.10 -0.02 -0.04 -0.04 0.93 0.73 2tohA1 LEU 333 HD23 0.14 -0.02 -0.12 -0.04 0.89 0.85 2tohA1 LEU 334 H 0.12 0.56 -0.17 -0.55 8.37 8.33 2tohA1 LEU 334 HA 0.32 0.16 0.83 -0.75 4.35 4.91 2tohA1 LEU 334 HB2 0.03 0.09 -0.00 -0.04 1.64 1.72 2tohA1 LEU 334 HB3 0.18 0.00 -0.01 -0.04 1.64 1.77 2tohA1 LEU 334 HG -0.08 -0.07 -0.04 -0.04 1.64 1.40 2tohA1 LEU 334 HD13 -0.47 -0.02 -0.11 -0.04 0.93 0.29 2tohA1 LEU 334 HD23 0.13 0.01 -0.11 -0.04 0.89 0.87 2tohA1 GLY 335 H -0.07 0.30 -0.16 -0.55 8.43 7.95 2tohA1 GLY 335 HA2 -0.18 0.09 0.57 -0.51 4.01 3.97 2tohA1 GLY 335 HA3 -0.38 0.11 0.35 -0.51 4.01 3.58 2tohA1 HIS 336 H -0.09 0.33 0.04 -0.55 8.41 8.14 2tohA1 HIS 336 HA -0.26 0.22 0.98 -0.75 4.63 4.82 2tohA1 HIS 336 HB2 -0.38 0.09 0.16 -0.04 3.26 3.09 2tohA1 HIS 336 HB3 -0.72 -0.03 -0.16 -0.04 3.20 2.24 2tohA1 HIS 336 HD2 -0.15 -0.05 -0.13 -0.04 6.97 6.59 2tohA1 HIS 336 HE1 0.10 -0.03 -0.13 -0.04 7.75 7.64 2tohA1 VAL 337 H -0.03 0.50 0.10 -0.55 8.24 8.26 2tohA1 VAL 337 HA -0.14 -0.01 0.27 -0.75 4.13 3.49 2tohA1 VAL 337 HB 0.07 0.21 0.09 -0.04 2.12 2.45 2tohA1 VAL 337 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.65 2tohA1 VAL 337 HG23 0.06 -0.00 -0.08 -0.04 0.95 0.88 2tohA1 PRO 338 HA -0.16 0.06 0.24 -0.51 4.44 4.08 2tohA1 PRO 338 HB2 -0.21 0.01 -0.10 -0.04 2.28 1.93 2tohA1 PRO 338 HB3 -0.36 0.01 -0.13 -0.04 2.02 1.50 2tohA1 PRO 338 HG2 0.13 0.24 -0.10 -0.04 2.03 2.25 2tohA1 PRO 338 HG3 -0.14 0.05 -0.06 -0.04 2.03 1.83 2tohA1 PRO 338 HD2 -0.02 0.12 -0.76 -0.04 3.68 2.98 2tohA1 PRO 338 HD3 0.01 0.13 -0.25 -0.04 3.65 3.50 2tohA1 MET 339 H -0.15 0.34 -0.29 -0.55 8.47 7.81 2tohA1 MET 339 HA -0.28 -0.04 0.32 -0.75 4.52 3.77 2tohA1 MET 339 HB2 -0.50 0.21 0.04 -0.04 2.15 1.86 2tohA1 MET 339 HB3 -1.40 -0.13 -0.03 -0.04 2.03 0.44 2tohA1 MET 339 HG2 -0.26 0.07 0.00 -0.04 2.63 2.41 2tohA1 MET 339 HG3 -0.61 0.26 0.09 -0.04 2.56 2.26 2tohA1 MET 339 HE3 -1.02 -0.02 -0.00 -0.04 2.10 1.02 2tohA1 LEU 340 H -0.13 0.41 -0.39 -0.55 8.37 7.72 2tohA1 LEU 340 HA -0.07 -0.00 0.38 -0.75 4.35 3.90 2tohA1 LEU 340 HB2 -0.19 0.21 0.02 -0.04 1.64 1.64 2tohA1 LEU 340 HB3 -0.40 -0.05 -0.03 -0.04 1.64 1.12 2tohA1 LEU 340 HG -0.21 0.12 -0.12 -0.04 1.64 1.38 2tohA1 LEU 340 HD13 -0.65 -0.03 -0.18 -0.04 0.93 0.03 2tohA1 LEU 340 HD23 -0.94 -0.02 -0.09 -0.04 0.89 -0.20 2tohA1 ALA 341 H -0.06 0.39 -0.54 -0.55 8.40 7.65 2tohA1 ALA 341 HA -0.04 0.10 0.60 -0.75 4.34 4.25 2tohA1 ALA 341 HB3 0.07 0.02 0.04 -0.04 1.41 1.51 2tohA1 ASP 342 H -0.05 0.45 -0.38 -0.55 8.40 7.87 2tohA1 ASP 342 HA -0.04 0.14 0.80 -0.75 4.63 4.77 2tohA1 ASP 342 HB2 -0.11 0.05 0.08 -0.04 2.71 2.69 2tohA1 ASP 342 HB3 -0.10 0.14 0.15 -0.04 2.70 2.85 2tohA1 ARG 343 H -0.02 0.19 0.10 -0.55 8.46 8.19 2tohA1 ARG 343 HA 0.01 0.20 0.28 -0.75 4.34 4.08 2tohA1 ARG 343 HB2 -0.00 0.17 0.14 -0.04 1.90 2.17 2tohA1 ARG 343 HB3 0.00 -0.13 0.18 -0.04 1.80 1.81 2tohA1 ARG 343 HG2 0.01 -0.09 -0.16 -0.04 1.67 1.40 2tohA1 ARG 343 HG3 0.01 0.06 -0.01 -0.04 1.67 1.69 2tohA1 ARG 343 HD2 0.01 0.06 0.01 -0.04 3.22 3.25 2tohA1 ARG 343 HD3 0.00 0.05 0.04 -0.04 3.22 3.28 2tohA1 THR 344 H 0.01 0.07 -0.05 -0.55 8.28 7.75 2tohA1 THR 344 HA 0.04 0.13 0.32 -0.75 4.39 4.12 2tohA1 THR 344 HB 0.06 -0.05 0.06 -0.04 4.32 4.35 2tohA1 THR 344 HG23 0.12 -0.02 -0.21 -0.04 1.22 1.07 2tohA1 PHE 345 H -0.05 0.07 -0.21 -0.55 8.34 7.60 2tohA1 PHE 345 HA -0.27 -0.03 0.30 -0.75 4.62 3.86 2tohA1 PHE 345 HB2 -0.80 -0.15 0.07 -0.04 3.15 2.23 2tohA1 PHE 345 HB3 -0.33 0.38 0.07 -0.04 3.06 3.13 2tohA1 PHE 345 HD2 -0.64 0.03 -0.30 -0.04 7.28 6.34 2tohA1 PHE 345 HE2 -0.07 0.01 -0.13 -0.04 7.38 7.15 2tohA1 PHE 345 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 2tohA1 ALA 346 H -0.01 0.63 -0.20 -0.55 8.40 8.28 2tohA1 ALA 346 HA -0.21 -0.01 0.39 -0.75 4.34 3.76 2tohA1 ALA 346 HB3 0.10 0.08 0.04 -0.04 1.41 1.59 2tohA1 GLN 347 H 0.00 0.47 -0.16 -0.55 8.47 8.24 2tohA1 GLN 347 HA -0.00 0.07 0.40 -0.75 4.36 4.07 2tohA1 GLN 347 HB2 0.02 0.07 0.11 -0.04 2.15 2.31 2tohA1 GLN 347 HB3 0.04 0.04 0.09 -0.04 2.02 2.16 2tohA1 GLN 347 HG2 0.02 -0.05 -0.02 -0.04 2.40 2.31 2tohA1 GLN 347 HG3 0.01 -0.03 -0.09 -0.04 2.39 2.24 2tohA1 GLN 347 HE21 -0.04 0.03 -0.01 -0.04 6.97 6.91 2tohA1 GLN 347 HE22 -0.04 -0.05 0.02 -0.04 7.69 7.58 2tohA1 PHE 348 H 0.03 0.49 -0.14 -0.55 8.34 8.16 2tohA1 PHE 348 HA -0.07 -0.01 0.41 -0.75 4.62 4.20 2tohA1 PHE 348 HB2 -0.07 -0.05 0.07 -0.04 3.15 3.06 2tohA1 PHE 348 HB3 -0.42 0.12 0.19 -0.04 3.06 2.91 2tohA1 PHE 348 HD2 -0.22 0.01 -0.14 -0.04 7.28 6.88 2tohA1 PHE 348 HE2 0.05 0.03 -0.14 -0.04 7.38 7.28 2tohA1 PHE 348 HZ -0.10 0.02 -0.11 -0.04 7.32 7.09 2tohA1 SER 349 H -0.31 0.68 -0.10 -0.55 8.46 8.19 2tohA1 SER 349 HA -0.18 -0.05 0.28 -0.75 4.49 3.78 2tohA1 SER 349 HB2 -0.10 0.17 0.12 -0.04 3.95 4.11 2tohA1 SER 349 HB3 -0.03 -0.06 0.00 -0.04 3.93 3.79 2tohA1 GLN 350 H 0.03 0.62 -0.08 -0.55 8.47 8.49 2tohA1 GLN 350 HA -0.04 0.13 0.27 -0.75 4.36 3.97 2tohA1 GLN 350 HB2 -0.15 0.04 0.09 -0.04 2.15 2.09 2tohA1 GLN 350 HB3 -0.11 0.02 0.12 -0.04 2.02 2.00 2tohA1 GLN 350 HG2 -0.24 -0.10 -0.24 -0.04 2.40 1.78 2tohA1 GLN 350 HG3 -0.37 0.06 0.04 -0.04 2.39 2.08 2tohA1 GLN 350 HE21 -2.26 -0.10 -0.10 -0.04 6.97 4.47 2tohA1 GLN 350 HE22 -1.20 0.49 -0.07 -0.04 7.69 6.87 2tohA1 ASP 351 H -0.13 0.61 -0.28 -0.55 8.40 8.06 2tohA1 ASP 351 HA -0.10 -0.03 0.32 -0.75 4.63 4.06 2tohA1 ASP 351 HB2 -0.22 0.15 0.16 -0.04 2.71 2.76 2tohA1 ASP 351 HB3 -0.10 -0.08 -0.02 -0.04 2.70 2.46 2tohA1 ILE 352 H -0.24 0.51 -0.23 -0.55 8.25 7.74 2tohA1 ILE 352 HA -0.12 -0.01 0.35 -0.75 4.18 3.65 2tohA1 ILE 352 HB -0.03 0.14 0.11 -0.04 1.89 2.06 2tohA1 ILE 352 HG12 -0.30 -0.06 -0.02 -0.04 1.49 1.06 2tohA1 ILE 352 HG13 -0.61 0.26 0.05 -0.04 1.21 0.87 2tohA1 ILE 352 HG23 0.04 -0.03 -0.12 -0.04 0.93 0.79 2tohA1 ILE 352 HD13 -0.13 -0.04 -0.06 -0.04 0.88 0.61 2tohA1 GLY 353 H -0.06 0.38 -0.18 -0.55 8.43 8.03 2tohA1 GLY 353 HA2 -0.04 -0.01 0.45 -0.51 4.01 3.90 2tohA1 GLY 353 HA3 -0.05 0.04 0.24 -0.51 4.01 3.72 2tohA1 LEU 354 H -0.12 0.83 -0.07 -0.55 8.37 8.45 2tohA1 LEU 354 HA -0.17 -0.03 0.33 -0.75 4.35 3.72 2tohA1 LEU 354 HB2 -0.12 0.11 0.13 -0.04 1.64 1.73 2tohA1 LEU 354 HB3 -0.09 -0.01 -0.06 -0.04 1.64 1.44 2tohA1 LEU 354 HG -0.07 -0.07 -0.09 -0.04 1.64 1.37 2tohA1 LEU 354 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.66 2tohA1 LEU 354 HD23 -0.13 -0.02 -0.11 -0.04 0.89 0.60 2tohA1 ALA 355 H -0.07 0.66 -0.16 -0.55 8.40 8.27 2tohA1 ALA 355 HA -0.06 0.03 0.46 -0.75 4.34 4.02 2tohA1 ALA 355 HB3 0.00 -0.01 0.09 -0.04 1.41 1.46 2tohA1 SER 356 H -0.07 0.40 -0.51 -0.55 8.46 7.74 2tohA1 SER 356 HA -0.02 0.01 0.28 -0.75 4.49 4.00 2tohA1 SER 356 HB2 -0.00 -0.14 0.02 -0.04 3.95 3.79 2tohA1 SER 356 HB3 -0.02 0.14 0.09 -0.04 3.93 4.10 2tohA1 LEU 357 H -0.16 0.36 -0.30 -0.55 8.37 7.73 2tohA1 LEU 357 HA -0.23 -0.10 0.35 -0.75 4.35 3.61 2tohA1 LEU 357 HB2 -0.35 0.29 0.11 -0.04 1.64 1.64 2tohA1 LEU 357 HB3 -1.13 -0.07 -0.07 -0.04 1.64 0.33 2tohA1 LEU 357 HG -0.35 -0.01 -0.05 -0.04 1.64 1.19 2tohA1 LEU 357 HD13 -0.11 0.03 0.00 -0.04 0.93 0.80 2tohA1 LEU 357 HD23 -0.27 -0.02 -0.06 -0.04 0.89 0.51 2tohA1 GLY 358 H -0.02 0.10 0.17 -0.55 8.43 8.13 2tohA1 GLY 358 HA2 0.25 0.08 0.24 -0.51 4.01 4.07 2tohA1 GLY 358 HA3 0.29 0.00 0.35 -0.51 4.01 4.14 2tohA1 ALA 359 H 0.00 0.44 -0.08 -0.55 8.40 8.22 2tohA1 ALA 359 HA 0.00 0.12 0.66 -0.75 4.34 4.37 2tohA1 ALA 359 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 2tohA1 SER 360 H 0.02 0.13 0.22 -0.55 8.46 8.28 2tohA1 SER 360 HA 0.05 0.23 0.53 -0.75 4.49 4.55 2tohA1 SER 360 HB2 0.03 -0.05 0.18 -0.04 3.95 4.07 2tohA1 SER 360 HB3 0.03 0.19 0.21 -0.04 3.93 4.32 2tohA1 ASP 361 H 0.05 0.27 0.22 -0.55 8.40 8.38 2tohA1 ASP 361 HA 0.05 0.11 0.35 -0.75 4.63 4.40 2tohA1 ASP 361 HB2 0.04 -0.01 0.10 -0.04 2.71 2.80 2tohA1 ASP 361 HB3 0.04 0.00 0.13 -0.04 2.70 2.84 2tohA1 GLU 362 H 0.04 0.05 -0.38 -0.55 8.60 7.76 2tohA1 GLU 362 HA 0.04 0.14 0.47 -0.75 4.29 4.19 2tohA1 GLU 362 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 2tohA1 GLU 362 HB3 0.03 -0.01 0.04 -0.04 1.99 2.02 2tohA1 GLU 362 HG2 0.04 0.02 -0.13 -0.04 2.34 2.24 2tohA1 GLU 362 HG3 0.04 0.02 0.04 -0.04 2.34 2.40 2tohA1 GLU 363 H 0.04 0.12 -0.19 -0.55 8.60 8.03 2tohA1 GLU 363 HA 0.08 0.09 0.49 -0.75 4.29 4.19 2tohA1 GLU 363 HB2 0.03 -0.12 0.18 -0.04 2.09 2.13 2tohA1 GLU 363 HB3 0.04 0.13 0.05 -0.04 1.99 2.17 2tohA1 GLU 363 HG2 0.01 0.12 0.04 -0.04 2.34 2.47 2tohA1 GLU 363 HG3 0.09 -0.00 0.03 -0.04 2.34 2.42 2tohA1 ILE 364 H 0.05 0.60 -0.18 -0.55 8.25 8.18 2tohA1 ILE 364 HA 0.05 0.09 0.26 -0.75 4.18 3.83 2tohA1 ILE 364 HB 0.05 0.11 0.07 -0.04 1.89 2.08 2tohA1 ILE 364 HG12 0.05 0.24 -0.17 -0.04 1.49 1.57 2tohA1 ILE 364 HG13 0.06 -0.09 -0.06 -0.04 1.21 1.08 2tohA1 ILE 364 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.75 2tohA1 ILE 364 HD13 0.04 0.02 -0.01 -0.04 0.88 0.88 2tohA1 GLU 365 H 0.06 0.21 -0.62 -0.55 8.60 7.70 2tohA1 GLU 365 HA 0.08 -0.02 0.32 -0.75 4.29 3.91 2tohA1 GLU 365 HB2 0.05 0.13 0.23 -0.04 2.09 2.46 2tohA1 GLU 365 HB3 0.06 0.09 0.09 -0.04 1.99 2.20 2tohA1 GLU 365 HG2 0.04 -0.05 0.05 -0.04 2.34 2.34 2tohA1 GLU 365 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 2tohA1 LYS 366 H 0.10 0.42 -0.09 -0.55 8.42 8.29 2tohA1 LYS 366 HA 0.13 0.26 0.53 -0.75 4.32 4.48 2tohA1 LYS 366 HB2 0.17 0.06 0.18 -0.04 1.87 2.24 2tohA1 LYS 366 HB3 0.20 -0.07 0.07 -0.04 1.79 1.95 2tohA1 LYS 366 HG2 0.12 0.10 0.03 -0.04 1.46 1.66 2tohA1 LYS 366 HG3 0.10 0.11 0.12 -0.04 1.46 1.74 2tohA1 LYS 366 HD2 0.08 -0.06 -0.03 -0.04 1.69 1.64 2tohA1 LYS 366 HD3 0.11 -0.04 -0.01 -0.04 1.68 1.69 2tohA1 LYS 366 HE2 0.31 0.01 -0.02 -0.04 2.99 3.25 2tohA1 LYS 366 HE3 0.14 0.01 -0.05 -0.04 2.99 3.05 2tohA1 LEU 367 H 0.10 0.55 -0.29 -0.55 8.37 8.19 2tohA1 LEU 367 HA 0.04 -0.03 0.39 -0.75 4.35 4.01 2tohA1 LEU 367 HB2 0.07 0.21 0.13 -0.04 1.64 2.01 2tohA1 LEU 367 HB3 0.05 -0.00 -0.03 -0.04 1.64 1.62 2tohA1 LEU 367 HG 0.03 0.05 -0.04 -0.04 1.64 1.64 2tohA1 LEU 367 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 2tohA1 LEU 367 HD23 0.06 0.02 -0.23 -0.04 0.89 0.70 2tohA1 SER 368 H 0.10 0.78 0.06 -0.55 8.46 8.86 2tohA1 SER 368 HA 0.12 -0.01 0.43 -0.75 4.49 4.27 2tohA1 SER 368 HB2 0.13 0.18 0.12 -0.04 3.95 4.35 2tohA1 SER 368 HB3 0.16 -0.07 -0.01 -0.04 3.93 3.97 2tohA1 THR 369 H 0.19 0.44 -0.48 -0.55 8.28 7.88 2tohA1 THR 369 HA 0.22 -0.03 0.45 -0.75 4.39 4.27 2tohA1 THR 369 HB 0.22 0.21 0.18 -0.04 4.32 4.89 2tohA1 THR 369 HG23 0.46 -0.02 -0.12 -0.04 1.22 1.50 2tohA1 VAL 370 H 0.16 0.53 -0.01 -0.55 8.24 8.37 2tohA1 VAL 370 HA 0.24 -0.01 0.34 -0.75 4.13 3.95 2tohA1 VAL 370 HB 0.09 0.09 0.10 -0.04 2.12 2.36 2tohA1 VAL 370 HG13 0.18 -0.05 -0.08 -0.04 0.97 0.98 2tohA1 VAL 370 HG23 -0.13 0.12 0.11 -0.04 0.95 1.00 2tohA1 TYR 371 H 0.30 0.74 -0.17 -0.55 8.29 8.60 2tohA1 TYR 371 HA 0.17 -0.11 0.34 -0.75 4.56 4.21 2tohA1 TYR 371 HB2 0.10 0.06 0.08 -0.04 3.06 3.27 2tohA1 TYR 371 HB3 0.17 0.29 0.18 -0.04 2.98 3.58 2tohA1 TYR 371 HD2 0.16 0.06 -0.09 -0.04 7.15 7.25 2tohA1 TYR 371 HE2 0.20 0.01 -0.05 -0.04 6.85 6.97 2tohA1 TRP 372 H 0.41 0.53 -0.23 -0.55 7.97 8.13 2tohA1 TRP 372 HA 0.02 -0.08 0.39 -0.75 4.62 4.20 2tohA1 TRP 372 HB2 -0.15 0.05 0.10 -0.04 3.23 3.19 2tohA1 TRP 372 HB3 -0.45 0.17 0.17 -0.04 3.23 3.09 2tohA1 TRP 372 HD1 -2.24 0.08 -0.23 -0.04 7.22 4.79 2tohA1 TRP 372 HE1 -0.76 0.01 -0.05 -0.04 10.20 9.37 2tohA1 TRP 372 HE3 0.12 -0.01 -0.02 -0.04 7.59 7.64 2tohA1 TRP 372 HZ2 -0.23 0.16 0.03 -0.04 7.44 7.36 2tohA1 TRP 372 HZ3 0.23 -0.03 -0.05 -0.04 7.13 7.24 2tohA1 TRP 372 HH2 0.16 -0.02 -0.03 -0.04 7.19 7.27 2tohA1 PHE 373 H 0.29 0.61 -0.23 -0.55 8.34 8.46 2tohA1 PHE 373 HA 0.20 0.09 0.50 -0.75 4.62 4.65 2tohA1 PHE 373 HB2 0.22 0.16 0.08 -0.04 3.15 3.57 2tohA1 PHE 373 HB3 0.41 -0.14 0.12 -0.04 3.06 3.41 2tohA1 PHE 373 HD2 0.31 0.09 0.04 -0.04 7.28 7.68 2tohA1 PHE 373 HE2 0.17 0.22 -0.01 -0.04 7.38 7.72 2tohA1 PHE 373 HZ 0.27 0.08 -0.11 -0.04 7.32 7.51 2tohA1 THR 374 H 0.07 0.30 -0.69 -0.55 8.28 7.42 2tohA1 THR 374 HA -0.04 0.19 0.96 -0.75 4.39 4.74 2tohA1 THR 374 HB 0.26 -0.07 -0.03 -0.04 4.32 4.44 2tohA1 THR 374 HG23 -0.21 0.01 -0.17 -0.04 1.22 0.81 2tohA1 VAL 375 H -0.00 0.23 0.20 -0.55 8.24 8.11 2tohA1 VAL 375 HA 0.25 0.04 0.37 -0.75 4.13 4.04 2tohA1 VAL 375 HB -1.19 0.09 0.17 -0.04 2.12 1.15 2tohA1 VAL 375 HG13 -0.05 -0.00 -0.07 -0.04 0.97 0.81 2tohA1 VAL 375 HG23 0.12 -0.00 0.04 -0.04 0.95 1.07 2tohA1 GLU 376 H -0.35 0.52 -0.02 -0.55 8.60 8.20 2tohA1 GLU 376 HA -0.48 -0.03 0.72 -0.75 4.29 3.75 2tohA1 GLU 376 HB2 -0.20 0.00 0.08 -0.04 2.09 1.94 2tohA1 GLU 376 HB3 -0.68 0.24 0.13 -0.04 1.99 1.63 2tohA1 GLU 376 HG2 -0.23 0.05 -0.01 -0.04 2.34 2.11 2tohA1 GLU 376 HG3 -0.82 -0.06 0.02 -0.04 2.34 1.44 2tohA1 PHE 377 H -0.30 0.41 -0.04 -0.55 8.34 7.86 2tohA1 PHE 377 HA -0.28 0.05 0.94 -0.75 4.62 4.57 2tohA1 PHE 377 HB2 -0.51 0.13 0.10 -0.04 3.15 2.83 2tohA1 PHE 377 HB3 0.04 -0.01 0.20 -0.04 3.06 3.24 2tohA1 PHE 377 HD2 -0.99 0.06 -0.09 -0.04 7.28 6.23 2tohA1 PHE 377 HE2 -0.99 0.01 -0.11 -0.04 7.38 6.24 2tohA1 PHE 377 HZ -0.27 0.04 -0.04 -0.04 7.32 7.01 2tohA1 GLY 378 H -0.50 0.46 -0.09 -0.55 8.43 7.75 2tohA1 GLY 378 HA2 -0.05 0.25 0.55 -0.51 4.01 4.25 2tohA1 GLY 378 HA3 -0.77 -0.01 0.39 -0.51 4.01 3.11 2tohA1 LEU 379 H 0.02 0.66 0.47 -0.55 8.37 8.98 2tohA1 LEU 379 HA -0.08 0.21 1.00 -0.75 4.35 4.73 2tohA1 LEU 379 HB2 0.02 -0.05 -0.14 -0.04 1.64 1.44 2tohA1 LEU 379 HB3 -0.05 0.01 0.02 -0.04 1.64 1.57 2tohA1 LEU 379 HG -0.17 0.02 -0.22 -0.04 1.64 1.23 2tohA1 LEU 379 HD13 -0.23 0.01 -0.14 -0.04 0.93 0.52 2tohA1 LEU 379 HD23 -0.28 -0.01 -0.18 -0.04 0.89 0.39 2tohA1 CYS 380 H 0.03 0.72 0.42 -0.55 8.50 9.12 2tohA1 CYS 380 HA -0.04 0.17 0.91 -0.75 4.58 4.86 2tohA1 CYS 380 HB2 -0.33 0.01 0.00 -0.04 2.97 2.61 2tohA1 CYS 380 HB3 -0.21 -0.05 -0.20 -0.04 2.97 2.47 2tohA1 LYS 381 H -0.10 0.38 0.28 -0.55 8.42 8.42 2tohA1 LYS 381 HA -0.06 0.47 1.03 -0.75 4.32 5.01 2tohA1 LYS 381 HB2 -0.04 -0.02 -0.10 -0.04 1.87 1.67 2tohA1 LYS 381 HB3 -0.05 -0.05 0.10 -0.04 1.79 1.75 2tohA1 LYS 381 HG2 -0.04 -0.16 -0.17 -0.04 1.46 1.05 2tohA1 LYS 381 HG3 -0.04 0.08 -0.36 -0.04 1.46 1.09 2tohA1 LYS 381 HD2 -0.03 -0.07 -0.06 -0.04 1.69 1.48 2tohA1 LYS 381 HD3 -0.03 0.03 -0.12 -0.04 1.68 1.53 2tohA1 LYS 381 HE2 -0.02 0.07 -0.14 -0.04 2.99 2.85 2tohA1 LYS 381 HE3 -0.02 -0.02 -0.14 -0.04 2.99 2.78 2tohA1 GLN 382 H -0.06 0.84 0.25 -0.55 8.47 8.96 2tohA1 GLN 382 HA -0.06 0.05 0.83 -0.75 4.36 4.43 2tohA1 GLN 382 HB2 -0.05 0.10 0.01 -0.04 2.15 2.17 2tohA1 GLN 382 HB3 -0.04 -0.01 -0.00 -0.04 2.02 1.92 2tohA1 GLN 382 HG2 -0.07 0.00 0.03 -0.04 2.40 2.32 2tohA1 GLN 382 HG3 -0.09 0.04 -0.59 -0.04 2.39 1.71 2tohA1 GLN 382 HE21 0.05 -0.19 0.01 -0.04 6.97 6.80 2tohA1 GLN 382 HE22 -0.04 0.03 -0.02 -0.04 7.69 7.62 2tohA1 ASN 383 H -0.04 0.14 0.16 -0.55 8.53 8.25 2tohA1 ASN 383 HA -0.03 0.01 0.38 -0.75 4.76 4.37 2tohA1 ASN 383 HB2 -0.03 0.25 0.12 -0.04 2.88 3.17 2tohA1 ASN 383 HB3 -0.03 0.03 0.29 -0.04 2.79 3.04 2tohA1 ASN 383 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.98 2tohA1 ASN 383 HD22 -0.02 0.04 0.05 -0.04 7.74 7.77 2tohA1 GLY 384 H -0.04 0.01 -0.17 -0.55 8.43 7.69 2tohA1 GLY 384 HA2 -0.03 -0.02 0.21 -0.51 4.01 3.66 2tohA1 GLY 384 HA3 -0.03 0.03 0.20 -0.51 4.01 3.70 2tohA1 GLU 385 H -0.05 0.23 -0.50 -0.55 8.60 7.74 2tohA1 GLU 385 HA -0.06 0.15 0.86 -0.75 4.29 4.50 2tohA1 GLU 385 HB2 -0.06 0.05 0.07 -0.04 2.09 2.11 2tohA1 GLU 385 HB3 -0.08 0.08 0.12 -0.04 1.99 2.07 2tohA1 GLU 385 HG2 -0.04 0.17 -0.12 -0.04 2.34 2.31 2tohA1 GLU 385 HG3 -0.05 -0.04 0.04 -0.04 2.34 2.25 2tohA1 LEU 386 H -0.08 0.21 0.18 -0.55 8.37 8.12 2tohA1 LEU 386 HA -0.06 0.14 0.80 -0.75 4.35 4.48 2tohA1 LEU 386 HB2 -0.07 -0.06 0.05 -0.04 1.64 1.52 2tohA1 LEU 386 HB3 -0.10 0.07 0.15 -0.04 1.64 1.72 2tohA1 LEU 386 HG -0.10 0.05 -0.12 -0.04 1.64 1.43 2tohA1 LEU 386 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2tohA1 LEU 386 HD23 -0.08 0.02 -0.03 -0.04 0.89 0.76 2tohA1 LYS 387 H -0.06 0.64 0.41 -0.55 8.42 8.86 2tohA1 LYS 387 HA -0.11 0.30 0.83 -0.75 4.32 4.59 2tohA1 LYS 387 HB2 -0.04 -0.18 -0.14 -0.04 1.87 1.47 2tohA1 LYS 387 HB3 -0.06 0.04 -0.40 -0.04 1.79 1.33 2tohA1 LYS 387 HG2 -0.07 -0.07 -0.54 -0.04 1.46 0.74 2tohA1 LYS 387 HG3 -0.05 -0.21 -0.19 -0.04 1.46 0.98 2tohA1 LYS 387 HD2 -0.07 0.18 -0.43 -0.04 1.69 1.32 2tohA1 LYS 387 HD3 -0.11 0.24 -0.10 -0.04 1.68 1.67 2tohA1 LYS 387 HE2 -0.07 -0.09 -0.15 -0.04 2.99 2.64 2tohA1 LYS 387 HE3 -0.05 -0.15 -0.09 -0.04 2.99 2.65 2tohA1 ALA 388 H -0.10 0.70 0.30 -0.55 8.40 8.75 2tohA1 ALA 388 HA -0.15 0.18 0.81 -0.75 4.34 4.43 2tohA1 ALA 388 HB3 -0.18 0.02 0.05 -0.04 1.41 1.26 2tohA1 TYR 389 H -0.32 0.30 0.35 -0.55 8.29 8.08 2tohA1 TYR 389 HA -0.27 0.05 0.55 -0.75 4.56 4.13 2tohA1 TYR 389 HB2 -0.29 -0.08 0.07 -0.04 3.06 2.72 2tohA1 TYR 389 HB3 -0.01 -0.05 -0.17 -0.04 2.98 2.72 2tohA1 TYR 389 HD2 -0.22 -0.01 -0.36 -0.04 7.15 6.52 2tohA1 TYR 389 HE2 0.04 0.06 -0.30 -0.04 6.85 6.61 2tohA1 GLY 390 H -0.52 0.18 0.23 -0.55 8.43 7.77 2tohA1 GLY 390 HA2 -0.47 0.32 0.39 -0.51 4.01 3.74 2tohA1 GLY 390 HA3 -0.52 -0.07 -0.03 -0.51 4.01 2.89 2tohA1 ALA 391 H -0.46 0.73 0.49 -0.55 8.40 8.61 2tohA1 ALA 391 HA -0.47 0.19 0.50 -0.75 4.34 3.81 2tohA1 ALA 391 HB3 -1.13 -0.02 -0.08 -0.04 1.41 0.14 2tohA1 GLY 392 H -0.79 0.70 0.08 -0.55 8.43 7.88 2tohA1 GLY 392 HA2 -0.29 0.02 0.41 -0.51 4.01 3.63 2tohA1 GLY 392 HA3 -1.41 0.05 0.27 -0.51 4.01 2.41 2tohA1 LEU 393 H -0.50 0.31 -0.40 -0.55 8.37 7.23 2tohA1 LEU 393 HA -0.13 0.06 0.72 -0.75 4.35 4.25 2tohA1 LEU 393 HB2 -0.28 0.13 0.08 -0.04 1.64 1.53 2tohA1 LEU 393 HB3 -0.18 -0.02 -0.09 -0.04 1.64 1.30 2tohA1 LEU 393 HG -0.06 -0.02 -0.02 -0.04 1.64 1.49 2tohA1 LEU 393 HD13 -0.25 0.01 -0.08 -0.04 0.93 0.57 2tohA1 LEU 393 HD23 0.16 0.01 -0.18 -0.04 0.89 0.84 2tohA1 LEU 394 H -0.31 0.67 0.04 -0.55 8.37 8.22 2tohA1 LEU 394 HA -0.15 0.02 0.32 -0.75 4.35 3.78 2tohA1 LEU 394 HB2 -0.34 0.08 0.09 -0.04 1.64 1.43 2tohA1 LEU 394 HB3 -0.53 0.02 0.05 -0.04 1.64 1.13 2tohA1 LEU 394 HG -0.37 0.04 -0.23 -0.04 1.64 1.04 2tohA1 LEU 394 HD13 -0.50 0.01 -0.13 -0.04 0.93 0.27 2tohA1 LEU 394 HD23 -0.66 -0.01 -0.13 -0.04 0.89 0.05 2tohA1 SER 395 H -0.13 0.27 -0.66 -0.55 8.46 7.40 2tohA1 SER 395 HA -0.01 0.19 0.78 -0.75 4.49 4.70 2tohA1 SER 395 HB2 0.07 -0.17 0.07 -0.04 3.95 3.89 2tohA1 SER 395 HB3 -0.02 0.00 -0.00 -0.04 3.93 3.87 2tohA1 SER 396 H -0.07 0.52 -0.41 -0.55 8.46 7.95 2tohA1 SER 396 HA 0.00 0.17 0.96 -0.75 4.49 4.87 2tohA1 SER 396 HB2 -0.00 0.13 -0.02 -0.04 3.95 4.01 2tohA1 SER 396 HB3 -0.04 0.16 0.22 -0.04 3.93 4.23 2tohA1 TYR 397 H 0.10 0.25 0.07 -0.55 8.29 8.15 2tohA1 TYR 397 HA -0.15 0.13 0.30 -0.75 4.56 4.09 2tohA1 TYR 397 HB2 -0.10 0.06 0.09 -0.04 3.06 3.07 2tohA1 TYR 397 HB3 -0.04 -0.07 0.15 -0.04 2.98 2.98 2tohA1 TYR 397 HD2 -0.11 0.02 -0.12 -0.04 7.15 6.91 2tohA1 TYR 397 HE2 -0.10 0.04 -0.02 -0.04 6.85 6.72 2tohA1 GLY 398 H 0.14 0.12 -0.08 -0.55 8.43 8.06 2tohA1 GLY 398 HA2 -0.03 0.07 0.31 -0.51 4.01 3.84 2tohA1 GLY 398 HA3 0.20 0.04 0.27 -0.51 4.01 4.01 2tohA1 GLU 399 H -0.21 0.11 -0.16 -0.55 8.60 7.78 2tohA1 GLU 399 HA -0.92 0.02 0.44 -0.75 4.29 3.08 2tohA1 GLU 399 HB2 -0.17 -0.02 0.15 -0.04 2.09 2.01 2tohA1 GLU 399 HB3 -0.08 0.11 0.03 -0.04 1.99 2.01 2tohA1 GLU 399 HG2 -0.70 -0.09 0.01 -0.04 2.34 1.52 2tohA1 GLU 399 HG3 0.11 0.10 -0.02 -0.04 2.34 2.49 2tohA1 LEU 400 H -0.19 0.59 -0.13 -0.55 8.37 8.10 2tohA1 LEU 400 HA -0.14 -0.03 0.26 -0.75 4.35 3.68 2tohA1 LEU 400 HB2 -0.17 0.32 0.14 -0.04 1.64 1.89 2tohA1 LEU 400 HB3 -0.32 0.04 0.10 -0.04 1.64 1.42 2tohA1 LEU 400 HG -0.17 -0.04 -0.15 -0.04 1.64 1.23 2tohA1 LEU 400 HD13 -0.10 0.00 -0.19 -0.04 0.93 0.59 2tohA1 LEU 400 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.60 2tohA1 LEU 401 H -0.29 0.33 -0.17 -0.55 8.37 7.69 2tohA1 LEU 401 HA -0.12 0.05 0.45 -0.75 4.35 3.98 2tohA1 LEU 401 HB2 -0.17 0.03 0.16 -0.04 1.64 1.62 2tohA1 LEU 401 HB3 -0.10 -0.05 0.00 -0.04 1.64 1.45 2tohA1 LEU 401 HG -0.64 0.08 0.06 -0.04 1.64 1.10 2tohA1 LEU 401 HD13 -0.49 -0.02 -0.02 -0.04 0.93 0.35 2tohA1 LEU 401 HD23 -0.30 -0.01 0.00 -0.04 0.89 0.55 2tohA1 HIS 402 H 0.00 0.46 -0.03 -0.55 8.41 8.30 2tohA1 HIS 402 HA 0.00 -0.08 0.45 -0.75 4.63 4.25 2tohA1 HIS 402 HB2 0.10 -0.09 0.13 -0.04 3.26 3.36 2tohA1 HIS 402 HB3 -0.19 0.13 0.22 -0.04 3.20 3.32 2tohA1 HIS 402 HD2 0.17 0.01 -0.17 -0.04 6.97 6.93 2tohA1 HIS 402 HE1 0.14 -0.03 -0.14 -0.04 7.75 7.67 2tohA1 SER 403 H -0.08 0.66 -0.20 -0.55 8.46 8.30 2tohA1 SER 403 HA -0.42 0.03 0.28 -0.75 4.49 3.62 2tohA1 SER 403 HB2 -0.89 -0.06 -0.02 -0.04 3.95 2.93 2tohA1 SER 403 HB3 -0.33 -0.02 0.00 -0.04 3.93 3.54 2tohA1 LEU 404 H -0.11 0.37 -0.34 -0.55 8.37 7.75 2tohA1 LEU 404 HA -0.16 0.16 0.89 -0.75 4.35 4.48 2tohA1 LEU 404 HB2 -0.11 0.03 0.09 -0.04 1.64 1.61 2tohA1 LEU 404 HB3 -0.18 -0.05 0.16 -0.04 1.64 1.53 2tohA1 LEU 404 HG -0.06 0.11 -0.04 -0.04 1.64 1.61 2tohA1 LEU 404 HD13 -0.32 0.03 0.10 -0.04 0.93 0.69 2tohA1 LEU 404 HD23 -0.18 0.01 -0.42 -0.04 0.89 0.25 2tohA1 SER 405 H -0.15 0.36 -0.31 -0.55 8.46 7.81 2tohA1 SER 405 HA -0.06 0.09 0.53 -0.75 4.49 4.30 2tohA1 SER 405 HB2 -0.02 -0.20 0.21 -0.04 3.95 3.89 2tohA1 SER 405 HB3 -0.03 0.10 0.10 -0.04 3.93 4.07 2tohA1 GLU 406 H -0.03 0.04 0.16 -0.55 8.60 8.23 2tohA1 GLU 406 HA -0.04 0.22 0.64 -0.75 4.29 4.36 2tohA1 GLU 406 HB2 -0.01 -0.06 0.07 -0.04 2.09 2.05 2tohA1 GLU 406 HB3 -0.02 -0.00 0.13 -0.04 1.99 2.06 2tohA1 GLU 406 HG2 -0.03 0.08 -0.04 -0.04 2.34 2.31 2tohA1 GLU 406 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.22 2tohA1 GLU 407 H -0.05 -0.05 -0.18 -0.55 8.60 7.77 2tohA1 GLU 407 HA 0.02 0.07 0.55 -0.75 4.29 4.17 2tohA1 GLU 407 HB2 0.06 -0.05 0.12 -0.04 2.09 2.18 2tohA1 GLU 407 HB3 0.17 0.06 -0.03 -0.04 1.99 2.14 2tohA1 GLU 407 HG2 0.14 -0.04 -0.00 -0.04 2.34 2.40 2tohA1 GLU 407 HG3 0.08 0.01 0.01 -0.04 2.34 2.40 2tohA1 PRO 408 HA 0.07 0.06 0.53 -0.51 4.44 4.58 2tohA1 PRO 408 HB2 0.19 0.05 -0.24 -0.04 2.28 2.24 2tohA1 PRO 408 HB3 0.17 0.05 -0.01 -0.04 2.02 2.19 2tohA1 PRO 408 HG2 -0.03 0.03 -0.32 -0.04 2.03 1.68 2tohA1 PRO 408 HG3 -0.14 0.05 -0.12 -0.04 2.03 1.78 2tohA1 PRO 408 HD2 -0.19 0.05 -0.25 -0.04 3.68 3.24 2tohA1 PRO 408 HD3 -0.68 0.04 0.05 -0.04 3.65 3.02 2tohA1 GLU 409 H 0.02 0.68 0.35 -0.55 8.60 9.11 2tohA1 GLU 409 HA -0.01 0.13 0.76 -0.75 4.29 4.42 2tohA1 GLU 409 HB2 -0.02 -0.00 0.08 -0.04 2.09 2.12 2tohA1 GLU 409 HB3 -0.05 0.01 0.18 -0.04 1.99 2.10 2tohA1 GLU 409 HG2 -0.07 0.01 -0.33 -0.04 2.34 1.91 2tohA1 GLU 409 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 2tohA1 VAL 410 H -0.02 0.19 0.12 -0.55 8.24 7.98 2tohA1 VAL 410 HA -0.02 0.32 1.12 -0.75 4.13 4.80 2tohA1 VAL 410 HB 0.02 -0.04 -0.10 -0.04 2.12 1.95 2tohA1 VAL 410 HG13 0.01 0.03 -0.26 -0.04 0.97 0.71 2tohA1 VAL 410 HG23 -0.01 -0.02 0.01 -0.04 0.95 0.88 2tohA1 ARG 411 H -0.21 0.74 0.37 -0.55 8.46 8.80 2tohA1 ARG 411 HA -0.01 0.14 0.94 -0.75 4.34 4.66 2tohA1 ARG 411 HB2 -0.44 0.03 -0.00 -0.04 1.90 1.45 2tohA1 ARG 411 HB3 0.06 -0.03 0.07 -0.04 1.80 1.85 2tohA1 ARG 411 HG2 -0.09 0.01 -0.13 -0.04 1.67 1.42 2tohA1 ARG 411 HG3 -0.28 0.03 -0.17 -0.04 1.67 1.21 2tohA1 ARG 411 HD2 -0.27 0.02 -0.08 -0.04 3.22 2.85 2tohA1 ARG 411 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.09 2tohA1 ALA 412 H 0.09 0.09 0.15 -0.55 8.40 8.19 2tohA1 ALA 412 HA 0.14 0.09 0.47 -0.75 4.34 4.29 2tohA1 ALA 412 HB3 0.07 -0.00 0.08 -0.04 1.41 1.51 2tohA1 PHE 413 H 0.28 0.50 0.29 -0.55 8.34 8.86 2tohA1 PHE 413 HA 0.10 0.09 0.46 -0.75 4.62 4.51 2tohA1 PHE 413 HB2 0.14 0.06 -0.28 -0.04 3.15 3.03 2tohA1 PHE 413 HB3 0.06 -0.11 0.04 -0.04 3.06 3.01 2tohA1 PHE 413 HD2 -0.10 -0.03 -0.08 -0.04 7.28 7.03 2tohA1 PHE 413 HE2 0.04 0.07 -0.09 -0.04 7.38 7.36 2tohA1 PHE 413 HZ 0.10 0.04 -0.10 -0.04 7.32 7.32 2tohA1 ASP 414 H -0.65 0.30 0.13 -0.55 8.40 7.63 2tohA1 ASP 414 HA -0.51 0.16 0.69 -0.75 4.63 4.22 2tohA1 ASP 414 HB2 -0.12 0.12 -0.14 -0.04 2.71 2.52 2tohA1 ASP 414 HB3 -0.16 -0.02 0.09 -0.04 2.70 2.57 2tohA1 PRO 415 HA -0.31 0.09 0.29 -0.51 4.44 4.00 2tohA1 PRO 415 HB2 0.06 0.04 0.02 -0.04 2.28 2.36 2tohA1 PRO 415 HB3 -0.27 0.09 0.02 -0.04 2.02 1.83 2tohA1 PRO 415 HG2 -0.02 0.21 -0.35 -0.04 2.03 1.83 2tohA1 PRO 415 HG3 -0.30 0.04 -0.11 -0.04 2.03 1.61 2tohA1 PRO 415 HD2 -0.20 0.11 0.13 -0.04 3.68 3.68 2tohA1 PRO 415 HD3 -0.59 0.16 0.13 -0.04 3.65 3.31 2tohA1 ASP 416 H -0.05 0.08 -0.21 -0.55 8.40 7.67 2tohA1 ASP 416 HA 0.18 0.18 0.49 -0.75 4.63 4.73 2tohA1 ASP 416 HB2 0.02 -0.06 0.05 -0.04 2.71 2.68 2tohA1 ASP 416 HB3 0.05 0.05 -0.06 -0.04 2.70 2.71 2tohA1 THR 417 H -0.09 0.05 -0.15 -0.55 8.28 7.54 2tohA1 THR 417 HA 0.02 0.08 0.39 -0.75 4.39 4.13 2tohA1 THR 417 HB -0.06 0.05 0.14 -0.04 4.32 4.41 2tohA1 THR 417 HG23 0.21 0.01 -0.09 -0.04 1.22 1.31 2tohA1 ALA 418 H -0.39 0.47 -0.05 -0.55 8.40 7.89 2tohA1 ALA 418 HA -0.32 0.05 0.30 -0.75 4.34 3.62 2tohA1 ALA 418 HB3 -0.52 0.00 0.00 -0.04 1.41 0.85 2tohA1 ALA 419 H -0.05 0.39 -0.33 -0.55 8.40 7.87 2tohA1 ALA 419 HA 0.11 0.06 0.36 -0.75 4.34 4.12 2tohA1 ALA 419 HB3 0.06 0.01 0.11 -0.04 1.41 1.56 2tohA1 VAL 420 H 0.07 0.35 -0.53 -0.55 8.24 7.58 2tohA1 VAL 420 HA 0.11 0.24 1.05 -0.75 4.13 4.77 2tohA1 VAL 420 HB 0.06 -0.08 0.14 -0.04 2.12 2.20 2tohA1 VAL 420 HG13 0.07 -0.02 -0.13 -0.04 0.97 0.85 2tohA1 VAL 420 HG23 0.05 0.03 -0.02 -0.04 0.95 0.97 2tohA1 GLN 421 H 0.12 0.42 -0.10 -0.55 8.47 8.36 2tohA1 GLN 421 HA 0.09 0.02 0.58 -0.75 4.36 4.30 2tohA1 GLN 421 HB2 0.08 -0.07 0.04 -0.04 2.15 2.15 2tohA1 GLN 421 HB3 -0.19 0.05 0.14 -0.04 2.02 1.98 2tohA1 GLN 421 HG2 -0.37 -0.08 -0.06 -0.04 2.40 1.86 2tohA1 GLN 421 HG3 0.11 0.31 -0.12 -0.04 2.39 2.66 2tohA1 GLN 421 HE21 0.00 -0.10 0.01 -0.04 6.97 6.84 2tohA1 GLN 421 HE22 0.05 0.12 0.03 -0.04 7.69 7.86 2tohA1 PRO 422 HA 0.09 0.10 0.55 -0.51 4.44 4.68 2tohA1 PRO 422 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.22 2tohA1 PRO 422 HB3 0.01 0.01 0.10 -0.04 2.02 2.11 2tohA1 PRO 422 HG2 0.08 -0.01 -0.00 -0.04 2.03 2.05 2tohA1 PRO 422 HG3 0.03 -0.02 0.05 -0.04 2.03 2.05 2tohA1 PRO 422 HD2 0.07 0.01 0.27 -0.04 3.68 3.98 2tohA1 PRO 422 HD3 0.06 0.20 0.22 -0.04 3.65 4.10 2tohA1 TYR 423 H -0.29 0.30 0.23 -0.55 8.29 7.98 2tohA1 TYR 423 HA 0.07 0.06 0.61 -0.75 4.56 4.55 2tohA1 TYR 423 HB2 0.01 0.03 0.08 -0.04 3.06 3.14 2tohA1 TYR 423 HB3 0.31 0.19 -0.33 -0.04 2.98 3.11 2tohA1 TYR 423 HD2 -0.49 0.20 -0.26 -0.04 7.15 6.56 2tohA1 TYR 423 HE2 -0.87 -0.00 -0.09 -0.04 6.85 5.84 2tohA1 GLN 424 H 0.14 0.26 0.18 -0.55 8.47 8.52 2tohA1 GLN 424 HA -0.12 0.15 0.77 -0.75 4.36 4.40 2tohA1 GLN 424 HB2 -0.01 -0.08 0.14 -0.04 2.15 2.16 2tohA1 GLN 424 HB3 0.00 0.04 -0.03 -0.04 2.02 1.99 2tohA1 GLN 424 HG2 0.08 -0.02 -0.57 -0.04 2.40 1.85 2tohA1 GLN 424 HG3 0.03 -0.09 -0.05 -0.04 2.39 2.24 2tohA1 GLN 424 HE21 0.04 0.20 -0.16 -0.04 6.97 7.02 2tohA1 GLN 424 HE22 0.03 -0.24 -0.16 -0.04 7.69 7.28 2tohA1 ASP 425 H 0.06 -0.00 0.16 -0.55 8.40 8.07 2tohA1 ASP 425 HA 0.34 0.37 1.03 -0.75 4.63 5.62 2tohA1 ASP 425 HB2 0.61 0.07 0.06 -0.04 2.71 3.40 2tohA1 ASP 425 HB3 0.16 -0.01 -0.24 -0.04 2.70 2.58 2tohA1 GLN 426 H 0.08 -0.06 0.11 -0.55 8.47 8.06 2tohA1 GLN 426 HA 0.13 0.16 0.51 -0.75 4.36 4.41 2tohA1 GLN 426 HB2 0.05 -0.04 0.10 -0.04 2.15 2.22 2tohA1 GLN 426 HB3 0.03 -0.02 0.08 -0.04 2.02 2.07 2tohA1 GLN 426 HG2 0.01 -0.03 -0.02 -0.04 2.40 2.32 2tohA1 GLN 426 HG3 0.02 0.03 -0.10 -0.04 2.39 2.30 2tohA1 GLN 426 HE21 0.10 -0.03 -0.02 -0.04 6.97 6.98 2tohA1 GLN 426 HE22 -0.00 0.00 -0.01 -0.04 7.69 7.65 2tohA1 THR 427 H 0.05 -0.01 -0.07 -0.55 8.28 7.70 2tohA1 THR 427 HA -0.02 0.22 0.97 -0.75 4.39 4.81 2tohA1 THR 427 HB -0.10 0.02 0.04 -0.04 4.32 4.24 2tohA1 THR 427 HG23 -0.06 -0.02 -0.10 -0.04 1.22 1.00 2tohA1 TYR 428 H -0.16 0.04 0.06 -0.55 8.29 7.68 2tohA1 TYR 428 HA -0.06 0.05 0.25 -0.75 4.56 4.04 2tohA1 TYR 428 HB2 -0.34 -0.02 -0.06 -0.04 3.06 2.60 2tohA1 TYR 428 HB3 -0.39 0.11 -0.04 -0.04 2.98 2.62 2tohA1 TYR 428 HD2 -0.27 0.04 -0.06 -0.04 7.15 6.82 2tohA1 TYR 428 HE2 0.01 0.02 -0.07 -0.04 6.85 6.78 2tohA1 GLN 429 H 0.00 0.07 0.10 -0.55 8.47 8.09 2tohA1 GLN 429 HA -0.06 0.10 0.43 -0.75 4.36 4.07 2tohA1 GLN 429 HB2 -0.74 -0.03 0.08 -0.04 2.15 1.42 2tohA1 GLN 429 HB3 -0.63 0.18 0.04 -0.04 2.02 1.57 2tohA1 GLN 429 HG2 -0.74 -0.08 0.05 -0.04 2.40 1.60 2tohA1 GLN 429 HG3 -0.76 0.05 0.04 -0.04 2.39 1.69 2tohA1 GLN 429 HE21 0.17 0.21 0.03 -0.04 6.97 7.34 2tohA1 GLN 429 HE22 -0.37 -0.06 -0.06 -0.04 7.69 7.16 2tohA1 PRO 430 HA 0.13 0.12 0.65 -0.51 4.44 4.83 2tohA1 PRO 430 HB2 0.03 -0.01 0.07 -0.04 2.28 2.33 2tohA1 PRO 430 HB3 0.05 0.01 0.05 -0.04 2.02 2.09 2tohA1 PRO 430 HG2 0.02 0.06 0.01 -0.04 2.03 2.09 2tohA1 PRO 430 HG3 0.04 -0.01 0.04 -0.04 2.03 2.06 2tohA1 PRO 430 HD2 0.04 0.10 0.27 -0.04 3.68 4.04 2tohA1 PRO 430 HD3 0.04 0.19 0.18 -0.04 3.65 4.02 2tohA1 VAL 431 H -0.11 0.17 0.01 -0.55 8.24 7.76 2tohA1 VAL 431 HA -0.09 0.38 1.03 -0.75 4.13 4.69 2tohA1 VAL 431 HB -0.15 0.01 0.02 -0.04 2.12 1.96 2tohA1 VAL 431 HG13 -0.39 -0.00 -0.07 -0.04 0.97 0.47 2tohA1 VAL 431 HG23 -0.06 -0.02 -0.17 -0.04 0.95 0.66 2tohA1 TYR 432 H -0.04 0.59 0.38 -0.55 8.29 8.67 2tohA1 TYR 432 HA 0.21 0.17 0.82 -0.75 4.56 5.01 2tohA1 TYR 432 HB2 -0.01 -0.01 -0.05 -0.04 3.06 2.94 2tohA1 TYR 432 HB3 0.06 0.02 0.03 -0.04 2.98 3.06 2tohA1 TYR 432 HD2 0.05 0.23 -0.08 -0.04 7.15 7.31 2tohA1 TYR 432 HE2 0.10 -0.01 -0.09 -0.04 6.85 6.81 2tohA1 PHE 433 H 0.50 0.32 0.24 -0.55 8.34 8.84 2tohA1 PHE 433 HA 0.13 0.39 1.00 -0.75 4.62 5.40 2tohA1 PHE 433 HB2 0.29 0.08 0.12 -0.04 3.15 3.60 2tohA1 PHE 433 HB3 0.32 -0.09 -0.13 -0.04 3.06 3.12 2tohA1 PHE 433 HD2 0.09 0.19 -0.20 -0.04 7.28 7.31 2tohA1 PHE 433 HE2 -0.68 0.04 -0.08 -0.04 7.38 6.61 2tohA1 PHE 433 HZ -0.23 0.04 -0.23 -0.04 7.32 6.86 2tohA1 VAL 434 H 0.24 0.55 0.19 -0.55 8.24 8.67 2tohA1 VAL 434 HA 0.11 0.30 0.58 -0.75 4.13 4.37 2tohA1 VAL 434 HB 0.08 -0.11 -0.04 -0.04 2.12 2.01 2tohA1 VAL 434 HG13 0.01 0.02 -0.31 -0.04 0.97 0.65 2tohA1 VAL 434 HG23 0.05 0.06 -0.20 -0.04 0.95 0.82 2tohA1 SER 435 H 0.06 0.58 0.46 -0.55 8.46 9.02 2tohA1 SER 435 HA 0.15 0.13 1.01 -0.75 4.49 5.03 2tohA1 SER 435 HB2 -0.09 -0.13 0.13 -0.04 3.95 3.82 2tohA1 SER 435 HB3 -0.11 0.09 0.06 -0.04 3.93 3.93 2tohA1 GLU 436 H -0.00 0.12 0.19 -0.55 8.60 8.37 2tohA1 GLU 436 HA -0.06 0.15 0.67 -0.75 4.29 4.29 2tohA1 GLU 436 HB2 -0.02 -0.08 0.17 -0.04 2.09 2.12 2tohA1 GLU 436 HB3 -0.04 0.01 0.05 -0.04 1.99 1.97 2tohA1 GLU 436 HG2 0.01 0.01 0.06 -0.04 2.34 2.39 2tohA1 GLU 436 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 2tohA1 SER 437 H -0.16 0.20 0.16 -0.55 8.46 8.11 2tohA1 SER 437 HA -0.34 0.25 0.52 -0.75 4.49 4.17 2tohA1 SER 437 HB2 -0.10 0.03 0.18 -0.04 3.95 4.02 2tohA1 SER 437 HB3 -0.09 0.21 -0.12 -0.04 3.93 3.88 2tohA1 PHE 438 H -0.33 0.24 0.14 -0.55 8.34 7.84 2tohA1 PHE 438 HA -0.25 0.13 0.41 -0.75 4.62 4.15 2tohA1 PHE 438 HB2 -0.10 -0.03 0.04 -0.04 3.15 3.03 2tohA1 PHE 438 HB3 -0.14 0.09 -0.09 -0.04 3.06 2.88 2tohA1 PHE 438 HD2 -0.37 -0.00 -0.01 -0.04 7.28 6.86 2tohA1 PHE 438 HE2 -1.17 0.03 -0.08 -0.04 7.38 6.12 2tohA1 PHE 438 HZ -0.82 0.08 -0.12 -0.04 7.32 6.42 2tohA1 ASN 439 H 0.02 0.09 -0.16 -0.55 8.53 7.93 2tohA1 ASN 439 HA 0.08 0.16 0.50 -0.75 4.76 4.74 2tohA1 ASN 439 HB2 0.02 -0.04 0.08 -0.04 2.88 2.89 2tohA1 ASN 439 HB3 0.03 0.08 0.00 -0.04 2.79 2.87 2tohA1 ASN 439 HD21 0.03 0.06 0.02 -0.04 7.03 7.10 2tohA1 ASN 439 HD22 0.02 -0.02 0.04 -0.04 7.74 7.75 2tohA1 ASP 440 H -0.03 0.06 -0.33 -0.55 8.40 7.56 2tohA1 ASP 440 HA 0.04 0.12 0.41 -0.75 4.63 4.44 2tohA1 ASP 440 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 2tohA1 ASP 440 HB3 -0.02 -0.09 0.22 -0.04 2.70 2.77 2tohA1 ALA 441 H -0.04 0.48 0.04 -0.55 8.40 8.34 2tohA1 ALA 441 HA 0.34 0.07 0.41 -0.75 4.34 4.40 2tohA1 ALA 441 HB3 -0.17 0.01 0.06 -0.04 1.41 1.26 2tohA1 LYS 442 H 0.13 0.36 -0.46 -0.55 8.42 7.90 2tohA1 LYS 442 HA 0.50 0.07 0.45 -0.75 4.32 4.58 2tohA1 LYS 442 HB2 0.21 0.16 0.15 -0.04 1.87 2.35 2tohA1 LYS 442 HB3 0.14 0.05 0.10 -0.04 1.79 2.04 2tohA1 LYS 442 HG2 0.13 -0.00 -0.09 -0.04 1.46 1.45 2tohA1 LYS 442 HG3 0.25 -0.00 -0.00 -0.04 1.46 1.66 2tohA1 LYS 442 HD2 0.10 0.02 -0.15 -0.04 1.69 1.61 2tohA1 LYS 442 HD3 0.12 -0.07 -0.03 -0.04 1.68 1.66 2tohA1 LYS 442 HE2 0.07 0.01 -0.09 -0.04 2.99 2.94 2tohA1 LYS 442 HE3 0.05 0.03 -0.06 -0.04 2.99 2.97 2tohA1 ASP 443 H 0.12 0.51 -0.08 -0.55 8.40 8.41 2tohA1 ASP 443 HA 0.08 0.06 0.48 -0.75 4.63 4.50 2tohA1 ASP 443 HB2 0.07 0.05 0.19 -0.04 2.71 2.98 2tohA1 ASP 443 HB3 0.05 -0.03 0.04 -0.04 2.70 2.72 2tohA1 LYS 444 H 0.14 0.60 -0.06 -0.55 8.42 8.55 2tohA1 LYS 444 HA 0.07 0.01 0.39 -0.75 4.32 4.03 2tohA1 LYS 444 HB2 0.22 0.06 0.18 -0.04 1.87 2.29 2tohA1 LYS 444 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.73 2tohA1 LYS 444 HG2 0.01 -0.03 0.08 -0.04 1.46 1.47 2tohA1 LYS 444 HG3 0.07 0.06 0.10 -0.04 1.46 1.64 2tohA1 LYS 444 HD2 0.12 -0.09 -0.02 -0.04 1.69 1.66 2tohA1 LYS 444 HD3 -0.15 0.02 0.06 -0.04 1.68 1.58 2tohA1 LYS 444 HE2 0.01 0.11 0.09 -0.04 2.99 3.16 2tohA1 LYS 444 HE3 -0.02 -0.03 0.06 -0.04 2.99 2.96 2tohA1 LEU 445 H 0.27 0.44 -0.38 -0.55 8.37 8.15 2tohA1 LEU 445 HA 0.17 0.00 0.40 -0.75 4.35 4.17 2tohA1 LEU 445 HB2 0.41 0.00 0.09 -0.04 1.64 2.11 2tohA1 LEU 445 HB3 0.18 0.10 0.13 -0.04 1.64 2.01 2tohA1 LEU 445 HG -0.27 -0.02 -0.04 -0.04 1.64 1.27 2tohA1 LEU 445 HD13 -0.14 0.01 -0.25 -0.04 0.93 0.51 2tohA1 LEU 445 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.85 2tohA1 ARG 446 H 0.11 0.46 -0.20 -0.55 8.46 8.28 2tohA1 ARG 446 HA 0.06 0.10 0.69 -0.75 4.34 4.43 2tohA1 ARG 446 HB2 0.06 0.17 0.19 -0.04 1.90 2.28 2tohA1 ARG 446 HB3 0.04 -0.03 -0.03 -0.04 1.80 1.74 2tohA1 ARG 446 HG2 0.03 -0.02 0.01 -0.04 1.67 1.65 2tohA1 ARG 446 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 2tohA1 ARG 446 HD2 0.02 -0.00 0.04 -0.04 3.22 3.23 2tohA1 ARG 446 HD3 0.00 -0.01 -0.10 -0.04 3.22 3.08 2tohA1 ASN 447 H 0.08 0.51 -0.06 -0.55 8.53 8.51 2tohA1 ASN 447 HA 0.02 0.06 0.57 -0.75 4.76 4.67 2tohA1 ASN 447 HB2 0.05 0.10 0.15 -0.04 2.88 3.15 2tohA1 ASN 447 HB3 0.02 -0.04 0.05 -0.04 2.79 2.77 2tohA1 ASN 447 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.93 2tohA1 ASN 447 HD22 0.03 -0.03 -0.01 -0.04 7.74 7.68 2tohA1 TYR 448 H 0.17 0.32 -0.39 -0.55 8.29 7.83 2tohA1 TYR 448 HA -0.01 0.00 0.40 -0.75 4.56 4.20 2tohA1 TYR 448 HB2 -0.01 -0.08 0.08 -0.04 3.06 3.01 2tohA1 TYR 448 HB3 0.03 0.21 0.16 -0.04 2.98 3.34 2tohA1 TYR 448 HD2 -0.01 -0.02 -0.33 -0.04 7.15 6.75 2tohA1 TYR 448 HE2 0.01 0.02 -0.13 -0.04 6.85 6.70 2tohA1 ALA 449 H 0.15 0.35 -0.07 -0.55 8.40 8.29 2tohA1 ALA 449 HA 0.02 0.09 0.49 -0.75 4.34 4.19 2tohA1 ALA 449 HB3 0.06 0.01 0.11 -0.04 1.41 1.56 2tohA1 SER 450 H -0.01 0.17 -0.69 -0.55 8.46 7.39 2tohA1 SER 450 HA -0.04 0.04 0.45 -0.75 4.49 4.18 2tohA1 SER 450 HB2 -0.01 0.22 0.27 -0.04 3.95 4.39 2tohA1 SER 450 HB3 -0.04 0.00 0.08 -0.04 3.93 3.93 2tohA1 ARG 451 H -0.12 0.33 -0.10 -0.55 8.46 8.01 2tohA1 ARG 451 HA -0.09 0.02 0.42 -0.75 4.34 3.94 2tohA1 ARG 451 HB2 -0.23 0.08 0.06 -0.04 1.90 1.76 2tohA1 ARG 451 HB3 -0.13 -0.08 0.13 -0.04 1.80 1.68 2tohA1 ARG 451 HG2 -0.07 -0.07 0.02 -0.04 1.67 1.52 2tohA1 ARG 451 HG3 -0.07 0.08 0.05 -0.04 1.67 1.69 2tohA1 ARG 451 HD2 -0.13 0.02 0.01 -0.04 3.22 3.08 2tohA1 ARG 451 HD3 -0.07 -0.07 -0.00 -0.04 3.22 3.04 2tohA1 ILE 452 H -0.15 0.21 -1.14 -0.55 8.25 6.62 2tohA1 ILE 452 HA -0.16 -0.06 0.57 -0.75 4.18 3.78 2tohA1 ILE 452 HB -0.10 0.46 0.17 -0.04 1.89 2.38 2tohA1 ILE 452 HG12 -0.15 -0.11 0.01 -0.04 1.49 1.20 2tohA1 ILE 452 HG13 -0.24 0.11 0.07 -0.04 1.21 1.11 2tohA1 ILE 452 HG23 -0.08 -0.02 -0.20 -0.04 0.93 0.58 2tohA1 ILE 452 HD13 0.10 -0.02 0.00 -0.04 0.88 0.92 2tohA1 GLN 453 H -0.09 0.03 0.17 -0.55 8.47 8.04 2tohA1 GLN 453 HA -0.08 0.02 0.40 -0.75 4.36 3.95 2tohA1 GLN 453 HB2 -0.05 -0.01 0.14 -0.04 2.15 2.19 2tohA1 GLN 453 HB3 -0.05 -0.07 0.23 -0.04 2.02 2.09 2tohA1 GLN 453 HG2 -0.03 -0.07 0.02 -0.04 2.40 2.29 2tohA1 GLN 453 HG3 -0.05 0.04 -0.24 -0.04 2.39 2.10 2tohA1 GLN 453 HE21 -0.02 -0.03 -0.06 -0.04 6.97 6.82 2tohA1 GLN 453 HE22 -0.02 -0.01 -0.09 -0.04 7.69 7.53 2tohA1 ARG 454 H -0.12 0.25 0.26 -0.55 8.46 8.30 2tohA1 ARG 454 HA -0.24 0.07 0.60 -0.75 4.34 4.02 2tohA1 ARG 454 HB2 -0.24 0.10 -0.42 -0.04 1.90 1.29 2tohA1 ARG 454 HB3 -0.40 0.11 0.09 -0.04 1.80 1.56 2tohA1 ARG 454 HG2 -1.28 -0.13 -0.02 -0.04 1.67 0.20 2tohA1 ARG 454 HG3 -0.37 0.02 0.10 -0.04 1.67 1.39 2tohA1 ARG 454 HD2 -0.28 0.14 -0.13 -0.04 3.22 2.91 2tohA1 ARG 454 HD3 -0.20 -0.03 -0.11 -0.04 3.22 2.84 2tohA1 PRO 455 HA -0.05 0.18 0.86 -0.51 4.44 4.92 2tohA1 PRO 455 HB2 0.06 -0.02 0.20 -0.04 2.28 2.49 2tohA1 PRO 455 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 2tohA1 PRO 455 HG2 0.24 0.03 -0.08 -0.04 2.03 2.18 2tohA1 PRO 455 HG3 0.10 -0.01 0.03 -0.04 2.03 2.11 2tohA1 PRO 455 HD2 -0.33 0.16 0.14 -0.04 3.68 3.61 2tohA1 PRO 455 HD3 -0.08 0.10 0.11 -0.04 3.65 3.74 2tohA1 PHE 456 H -0.48 0.32 -0.38 -0.55 8.34 7.25 2tohA1 PHE 456 HA 0.01 0.11 0.54 -0.75 4.62 4.53 2tohA1 PHE 456 HB2 0.04 -0.05 -0.00 -0.04 3.15 3.10 2tohA1 PHE 456 HB3 0.04 0.02 -0.12 -0.04 3.06 2.96 2tohA1 PHE 456 HD2 0.03 0.01 -0.34 -0.04 7.28 6.94 2tohA1 PHE 456 HE2 -0.02 0.03 -0.15 -0.04 7.38 7.19 2tohA1 PHE 456 HZ 0.02 0.14 -0.10 -0.04 7.32 7.34 2tohA1 SER 457 H 0.35 0.43 0.34 -0.55 8.46 9.03 2tohA1 SER 457 HA 0.04 0.21 0.69 -0.75 4.49 4.68 2tohA1 SER 457 HB2 0.03 -0.01 -0.25 -0.04 3.95 3.68 2tohA1 SER 457 HB3 0.06 -0.08 -0.04 -0.04 3.93 3.84 2tohA1 VAL 458 H 0.06 0.27 0.19 -0.55 8.24 8.21 2tohA1 VAL 458 HA 0.06 0.27 1.02 -0.75 4.13 4.74 2tohA1 VAL 458 HB -0.03 -0.05 -0.02 -0.04 2.12 1.98 2tohA1 VAL 458 HG13 -0.00 -0.00 -0.21 -0.04 0.97 0.71 2tohA1 VAL 458 HG23 -0.06 0.03 -0.03 -0.04 0.95 0.84 2tohA1 LYS 459 H 0.02 0.47 0.27 -0.55 8.42 8.63 2tohA1 LYS 459 HA 0.03 0.13 0.74 -0.75 4.32 4.47 2tohA1 LYS 459 HB2 0.02 0.02 -0.15 -0.04 1.87 1.72 2tohA1 LYS 459 HB3 0.02 -0.07 0.02 -0.04 1.79 1.72 2tohA1 LYS 459 HG2 0.04 0.16 -0.12 -0.04 1.46 1.49 2tohA1 LYS 459 HG3 0.04 -0.00 0.09 -0.04 1.46 1.54 2tohA1 LYS 459 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 2tohA1 LYS 459 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 2tohA1 LYS 459 HE2 0.03 0.01 0.00 -0.04 2.99 2.99 2tohA1 LYS 459 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 2tohA1 PHE 460 H 0.15 0.14 0.12 -0.55 8.34 8.20 2tohA1 PHE 460 HA -0.09 0.17 0.64 -0.75 4.62 4.58 2tohA1 PHE 460 HB2 -0.13 0.08 0.08 -0.04 3.15 3.13 2tohA1 PHE 460 HB3 -0.07 -0.06 0.10 -0.04 3.06 2.99 2tohA1 PHE 460 HD2 -0.16 -0.04 -0.13 -0.04 7.28 6.92 2tohA1 PHE 460 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.22 2tohA1 PHE 460 HZ -0.00 0.10 -0.02 -0.04 7.32 7.35 2tohA1 ASP 461 H -0.48 0.88 0.32 -0.55 8.40 8.57 2tohA1 ASP 461 HA -0.13 0.20 0.94 -0.75 4.63 4.89 2tohA1 ASP 461 HB2 -0.09 0.07 0.02 -0.04 2.71 2.67 2tohA1 ASP 461 HB3 -0.18 -0.11 0.20 -0.04 2.70 2.57 2tohA1 PRO 462 HA -0.48 0.16 0.50 -0.51 4.44 4.10 2tohA1 PRO 462 HB2 -0.13 0.08 0.02 -0.04 2.28 2.21 2tohA1 PRO 462 HB3 0.14 0.08 0.05 -0.04 2.02 2.25 2tohA1 PRO 462 HG2 -0.32 -0.03 0.06 -0.04 2.03 1.71 2tohA1 PRO 462 HG3 -0.05 0.07 0.05 -0.04 2.03 2.05 2tohA1 PRO 462 HD2 -0.00 0.05 0.26 -0.04 3.68 3.95 2tohA1 PRO 462 HD3 -0.04 0.32 -0.07 -0.04 3.65 3.82 2tohA1 TYR 463 H 0.05 0.07 -0.14 -0.55 8.29 7.72 2tohA1 TYR 463 HA -0.04 0.15 0.40 -0.75 4.56 4.32 2tohA1 TYR 463 HB2 -0.07 -0.06 0.03 -0.04 3.06 2.92 2tohA1 TYR 463 HB3 -0.04 0.03 0.02 -0.04 2.98 2.95 2tohA1 TYR 463 HD2 -0.04 -0.01 0.04 -0.04 7.15 7.10 2tohA1 TYR 463 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 2tohA1 THR 464 H -0.06 0.03 -0.28 -0.55 8.28 7.43 2tohA1 THR 464 HA 0.02 0.28 0.94 -0.75 4.39 4.87 2tohA1 THR 464 HB -0.00 -0.00 0.06 -0.04 4.32 4.34 2tohA1 THR 464 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 2tohA1 LEU 465 H -0.23 0.21 -0.09 -0.55 8.37 7.72 2tohA1 LEU 465 HA -0.17 0.12 0.34 -0.75 4.35 3.88 2tohA1 LEU 465 HB2 0.05 0.04 0.15 -0.04 1.64 1.84 2tohA1 LEU 465 HB3 0.22 -0.04 0.23 -0.04 1.64 2.01 2tohA1 LEU 465 HG 0.13 -0.04 -0.02 -0.04 1.64 1.66 2tohA1 LEU 465 HD13 0.22 0.04 0.05 -0.04 0.93 1.21 2tohA1 LEU 465 HD23 0.03 -0.01 -0.29 -0.04 0.89 0.59 2tohA1 ALA 466 H -0.24 0.22 0.09 -0.55 8.40 7.92 2tohA1 ALA 466 HA 0.26 0.17 0.99 -0.75 4.34 5.00 2tohA1 ALA 466 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 2tohA1 ILE 467 H 0.13 0.74 0.28 -0.55 8.25 8.85 2tohA1 ILE 467 HA 0.00 0.12 0.77 -0.75 4.18 4.32 2tohA1 ILE 467 HB 0.12 -0.05 0.18 -0.04 1.89 2.09 2tohA1 ILE 467 HG12 -0.17 -0.12 -0.32 -0.04 1.49 0.84 2tohA1 ILE 467 HG13 -0.16 0.18 -0.11 -0.04 1.21 1.09 2tohA1 ILE 467 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.68 2tohA1 ILE 467 HD13 -0.42 0.02 -0.24 -0.04 0.88 0.19 2tohA1 ASP 468 H 0.00 0.68 0.28 -0.55 8.40 8.82 2tohA1 ASP 468 HA -0.00 0.09 0.78 -0.75 4.63 4.74 2tohA1 ASP 468 HB2 -0.00 0.10 0.13 -0.04 2.71 2.90 2tohA1 ASP 468 HB3 -0.01 -0.01 -0.09 -0.04 2.70 2.56 2tohA1 VAL 469 H -0.01 0.15 0.17 -0.55 8.24 8.00 2tohA1 VAL 469 HA 0.00 0.29 0.93 -0.75 4.13 4.59 2tohA1 VAL 469 HB -0.08 -0.07 0.13 -0.04 2.12 2.06 2tohA1 VAL 469 HG13 -0.27 0.00 -0.14 -0.04 0.97 0.52 2tohA1 VAL 469 HG23 -0.04 0.04 -0.15 -0.04 0.95 0.76 2tohA1 LEU 470 H 0.09 0.76 0.25 -0.55 8.37 8.91 2tohA1 LEU 470 HA 0.03 -0.03 0.65 -0.75 4.35 4.24 2tohA1 LEU 470 HB2 0.08 0.07 0.11 -0.04 1.64 1.85 2tohA1 LEU 470 HB3 0.04 -0.06 -0.03 -0.04 1.64 1.55 2tohA1 LEU 470 HG 0.03 0.11 -0.28 -0.04 1.64 1.47 2tohA1 LEU 470 HD13 0.02 0.00 -0.16 -0.04 0.93 0.75 2tohA1 LEU 470 HD23 0.00 -0.01 -0.28 -0.04 0.89 0.56 2tohA1 ASP 471 H 0.05 0.11 -0.01 -0.55 8.40 8.01 2tohA1 ASP 471 HA 0.13 0.33 0.99 -0.75 4.63 5.32 2tohA1 ASP 471 HB2 0.11 0.08 0.21 -0.04 2.71 3.07 2tohA1 ASP 471 HB3 0.14 0.04 -0.09 -0.04 2.70 2.75 2tohA1 SER 472 H 0.05 0.11 0.05 -0.55 8.46 8.13 2tohA1 SER 472 HA 0.05 0.27 0.64 -0.75 4.49 4.69 2tohA1 SER 472 HB2 0.06 0.03 0.13 -0.04 3.95 4.13 2tohA1 SER 472 HB3 0.06 0.20 -0.17 -0.04 3.93 3.98 2tohA1 PRO 473 HA 0.02 0.11 0.48 -0.51 4.44 4.54 2tohA1 PRO 473 HB2 0.05 0.00 0.12 -0.04 2.28 2.41 2tohA1 PRO 473 HB3 0.03 0.07 0.11 -0.04 2.02 2.18 2tohA1 PRO 473 HG2 0.03 0.08 0.10 -0.04 2.03 2.19 2tohA1 PRO 473 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 2tohA1 PRO 473 HD2 0.05 0.09 0.23 -0.04 3.68 4.00 2tohA1 PRO 473 HD3 0.04 0.21 0.21 -0.04 3.65 4.06 2tohA1 HIS 474 H 0.13 0.13 -0.24 -0.55 8.41 7.88 2tohA1 HIS 474 HA 0.00 0.09 0.33 -0.75 4.63 4.30 2tohA1 HIS 474 HB2 0.00 0.04 0.07 -0.04 3.26 3.34 2tohA1 HIS 474 HB3 0.00 -0.02 0.08 -0.04 3.20 3.22 2tohA1 HIS 474 HD2 -0.00 0.00 -0.12 -0.04 6.97 6.81 2tohA1 HIS 474 HE1 -0.00 0.03 -0.02 -0.04 7.75 7.71 2tohA1 THR 475 H 0.04 0.08 -0.06 -0.55 8.28 7.79 2tohA1 THR 475 HA -0.18 0.08 0.48 -0.75 4.39 4.02 2tohA1 THR 475 HB -0.01 0.14 0.15 -0.04 4.32 4.55 2tohA1 THR 475 HG23 0.05 0.03 0.11 -0.04 1.22 1.37 2tohA1 ILE 476 H -0.02 0.45 -0.24 -0.55 8.25 7.89 2tohA1 ILE 476 HA -0.02 0.07 0.49 -0.75 4.18 3.96 2tohA1 ILE 476 HB -0.00 0.09 0.13 -0.04 1.89 2.06 2tohA1 ILE 476 HG12 0.01 0.01 -0.06 -0.04 1.49 1.42 2tohA1 ILE 476 HG13 0.02 -0.02 -0.05 -0.04 1.21 1.11 2tohA1 ILE 476 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 2tohA1 ILE 476 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 2tohA1 GLN 477 H -0.07 0.63 0.00 -0.55 8.47 8.50 2tohA1 GLN 477 HA -0.04 0.00 0.47 -0.75 4.36 4.04 2tohA1 GLN 477 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 2tohA1 GLN 477 HB3 -0.11 0.12 0.21 -0.04 2.02 2.20 2tohA1 GLN 477 HG2 -0.05 -0.02 -0.21 -0.04 2.40 2.09 2tohA1 GLN 477 HG3 -0.02 -0.03 0.03 -0.04 2.39 2.33 2tohA1 GLN 477 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 2tohA1 GLN 477 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.62 2tohA1 ARG 478 H -0.22 0.52 -0.15 -0.55 8.46 8.05 2tohA1 ARG 478 HA -0.11 0.01 0.41 -0.75 4.34 3.90 2tohA1 ARG 478 HB2 -0.30 -0.01 0.11 -0.04 1.90 1.66 2tohA1 ARG 478 HB3 -0.17 0.12 0.16 -0.04 1.80 1.87 2tohA1 ARG 478 HG2 -0.07 0.01 -0.25 -0.04 1.67 1.32 2tohA1 ARG 478 HG3 -0.07 -0.04 0.04 -0.04 1.67 1.56 2tohA1 ARG 478 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.13 2tohA1 ARG 478 HD3 -0.06 -0.01 0.01 -0.04 3.22 3.11 2tohA1 SER 479 H -0.06 0.42 -0.24 -0.55 8.46 8.03 2tohA1 SER 479 HA -0.03 0.04 0.54 -0.75 4.49 4.28 2tohA1 SER 479 HB2 -0.02 0.13 0.14 -0.04 3.95 4.16 2tohA1 SER 479 HB3 -0.01 -0.04 -0.01 -0.04 3.93 3.84 2tohA1 LEU 480 H -0.03 0.53 -0.12 -0.55 8.37 8.20 2tohA1 LEU 480 HA -0.01 -0.00 0.38 -0.75 4.35 3.96 2tohA1 LEU 480 HB2 -0.02 0.07 0.12 -0.04 1.64 1.77 2tohA1 LEU 480 HB3 -0.02 0.16 0.21 -0.04 1.64 1.94 2tohA1 LEU 480 HG -0.01 -0.03 -0.13 -0.04 1.64 1.42 2tohA1 LEU 480 HD13 -0.01 -0.02 0.06 -0.04 0.93 0.91 2tohA1 LEU 480 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 2tohA1 GLU 481 H -0.03 0.54 -0.26 -0.55 8.60 8.30 2tohA1 GLU 481 HA -0.01 -0.02 0.39 -0.75 4.29 3.90 2tohA1 GLU 481 HB2 -0.03 0.25 0.16 -0.04 2.09 2.42 2tohA1 GLU 481 HB3 -0.02 -0.06 0.00 -0.04 1.99 1.88 2tohA1 GLU 481 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 2tohA1 GLU 481 HG3 -0.02 0.14 0.06 -0.04 2.34 2.47 2tohA1 GLY 482 H -0.02 0.35 -0.19 -0.55 8.43 8.02 2tohA1 GLY 482 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.85 2tohA1 GLY 482 HA3 -0.01 0.07 0.35 -0.51 4.01 3.91 2tohA1 VAL 483 H -0.00 0.47 -0.22 -0.55 8.24 7.94 2tohA1 VAL 483 HA 0.01 -0.02 0.44 -0.75 4.13 3.80 2tohA1 VAL 483 HB -0.01 0.14 0.21 -0.04 2.12 2.42 2tohA1 VAL 483 HG13 -0.01 -0.02 -0.04 -0.04 0.97 0.85 2tohA1 VAL 483 HG23 0.01 0.02 0.02 -0.04 0.95 0.95 2tohA1 GLN 484 H -0.01 0.71 0.01 -0.55 8.47 8.63 2tohA1 GLN 484 HA -0.06 -0.02 0.41 -0.75 4.36 3.93 2tohA1 GLN 484 HB2 0.01 0.11 0.18 -0.04 2.15 2.41 2tohA1 GLN 484 HB3 0.01 -0.06 0.01 -0.04 2.02 1.94 2tohA1 GLN 484 HG2 -0.04 -0.04 0.02 -0.04 2.40 2.29 2tohA1 GLN 484 HG3 -0.02 0.05 0.00 -0.04 2.39 2.39 2tohA1 GLN 484 HE21 -0.00 -0.03 -0.07 -0.04 6.97 6.82 2tohA1 GLN 484 HE22 -0.01 0.05 -0.36 -0.04 7.69 7.33 2tohA1 ASP 485 H 0.02 0.57 -0.20 -0.55 8.40 8.25 2tohA1 ASP 485 HA 0.12 -0.01 0.38 -0.75 4.63 4.37 2tohA1 ASP 485 HB2 0.01 0.20 0.23 -0.04 2.71 3.12 2tohA1 ASP 485 HB3 0.02 -0.06 0.01 -0.04 2.70 2.63 2tohA1 GLU 486 H 0.02 0.51 -0.05 -0.55 8.60 8.53 2tohA1 GLU 486 HA 0.02 -0.03 0.45 -0.75 4.29 3.98 2tohA1 GLU 486 HB2 0.01 0.15 0.21 -0.04 2.09 2.41 2tohA1 GLU 486 HB3 0.01 -0.06 0.05 -0.04 1.99 1.96 2tohA1 GLU 486 HG2 0.05 -0.06 0.07 -0.04 2.34 2.35 2tohA1 GLU 486 HG3 0.03 0.32 0.17 -0.04 2.34 2.83 2tohA1 LEU 487 H -0.04 0.71 0.02 -0.55 8.37 8.52 2tohA1 LEU 487 HA -0.05 -0.01 0.43 -0.75 4.35 3.97 2tohA1 LEU 487 HB2 -0.11 0.14 0.17 -0.04 1.64 1.79 2tohA1 LEU 487 HB3 -0.15 -0.03 -0.01 -0.04 1.64 1.41 2tohA1 LEU 487 HG -0.06 -0.03 0.03 -0.04 1.64 1.53 2tohA1 LEU 487 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.86 2tohA1 LEU 487 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.79 2tohA1 HIS 488 H -0.06 0.48 -0.48 -0.55 8.41 7.80 2tohA1 HIS 488 HA -0.14 -0.01 0.47 -0.75 4.63 4.20 2tohA1 HIS 488 HB2 -0.10 0.36 0.28 -0.04 3.26 3.76 2tohA1 HIS 488 HB3 -0.24 -0.08 -0.02 -0.04 3.20 2.81 2tohA1 HIS 488 HD2 -0.12 -0.05 0.05 -0.04 6.97 6.81 2tohA1 HIS 488 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 2tohA1 THR 489 H -0.00 0.43 0.05 -0.55 8.28 8.21 2tohA1 THR 489 HA -0.04 0.01 0.49 -0.75 4.39 4.08 2tohA1 THR 489 HB 0.01 0.14 0.23 -0.04 4.32 4.66 2tohA1 THR 489 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 2tohA1 LEU 490 H -0.02 0.56 -0.17 -0.55 8.37 8.20 2tohA1 LEU 490 HA 0.02 0.00 0.35 -0.75 4.35 3.96 2tohA1 LEU 490 HB2 -0.02 0.11 0.09 -0.04 1.64 1.78 2tohA1 LEU 490 HB3 0.00 -0.05 0.05 -0.04 1.64 1.60 2tohA1 LEU 490 HG -0.00 0.18 0.00 -0.04 1.64 1.78 2tohA1 LEU 490 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 2tohA1 LEU 490 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2tohA1 ALA 491 H -0.04 0.48 -0.20 -0.55 8.40 8.09 2tohA1 ALA 491 HA 0.02 0.01 0.54 -0.75 4.34 4.16 2tohA1 ALA 491 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 2tohA1 HIS 492 H 0.03 0.52 -0.20 -0.55 8.41 8.21 2tohA1 HIS 492 HA 0.03 -0.01 0.47 -0.75 4.63 4.37 2tohA1 HIS 492 HB2 0.03 0.16 0.20 -0.04 3.26 3.62 2tohA1 HIS 492 HB3 0.02 -0.07 0.01 -0.04 3.20 3.12 2tohA1 HIS 492 HD2 0.05 -0.05 -0.09 -0.04 6.97 6.83 2tohA1 HIS 492 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 2tohA1 ALA 493 H 0.09 0.54 -0.01 -0.55 8.40 8.47 2tohA1 ALA 493 HA 0.05 -0.01 0.44 -0.75 4.34 4.07 2tohA1 ALA 493 HB3 0.04 0.02 0.09 -0.04 1.41 1.51 2tohA1 LEU 494 H 0.05 0.41 -0.48 -0.55 8.37 7.81 2tohA1 LEU 494 HA 0.02 0.05 0.42 -0.75 4.35 4.09 2tohA1 LEU 494 HB2 0.04 0.15 0.19 -0.04 1.64 1.97 2tohA1 LEU 494 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 2tohA1 LEU 494 HG 0.02 0.14 0.06 -0.04 1.64 1.82 2tohA1 LEU 494 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 2tohA1 LEU 494 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.83 2tohA1 SER 495 H 0.06 0.37 -0.04 -0.55 8.46 8.30 2tohA1 SER 495 HA 0.02 -0.01 0.34 -0.75 4.49 4.08 2tohA1 SER 495 HB2 0.01 -0.06 0.07 -0.04 3.95 3.93 2tohA1 SER 495 HB3 0.04 0.01 0.13 -0.04 3.93 4.07 2tohA1 ALA 496 H 0.03 0.52 -0.12 -0.55 8.40 8.28 2tohA1 ALA 496 HA 0.00 -0.00 0.42 -0.75 4.34 4.01 2tohA1 ALA 496 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2tohA1 ILE 497 H 0.02 0.50 -0.31 -0.55 8.25 7.90 2tohA1 ILE 497 HA 0.01 0.10 0.75 -0.75 4.18 4.28 2tohA1 ILE 497 HB 0.01 -0.08 0.20 -0.04 1.89 1.98 2tohA1 ILE 497 HG12 0.02 0.28 0.14 -0.04 1.49 1.89 2tohA1 ILE 497 HG13 0.01 0.05 -0.27 -0.04 1.21 0.96 2tohA1 ILE 497 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 2tohA1 ILE 497 HD13 0.01 -0.05 0.01 -0.04 0.88 0.80 2tohA1 SER 498 H 0.01 0.31 -0.86 -0.55 8.46 7.37 2tohA1 SER 498 HA 0.01 0.10 0.14 -0.75 4.49 3.98 2tohA1 SER 498 HB2 0.01 0.21 0.39 -0.04 3.95 4.51 2tohA1 SER 498 HB3 0.01 -0.09 0.09 -0.04 3.93 3.89