REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2btt_1_A DATA FIRST_RESID 1122 DATA SEQUENCE KDPKFEAAYD FPGSGSSSEL PLKKGDIVFI SRDEPSGWSL AKLLDGSKEG DATA SEQUENCE WVPTAYMTPY KDTRNTVPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1122 K HA 0.000 4.304 4.320 -0.026 0.000 0.000 1122 K C 0.000 176.586 176.600 -0.024 0.000 0.000 1122 K CA 0.000 56.265 56.287 -0.037 0.000 0.000 1122 K CB 0.000 32.518 32.500 0.030 0.000 0.000 1123 D N 3.902 124.249 120.400 -0.089 0.000 2.354 1123 D HA 0.225 4.883 4.640 0.029 0.000 0.247 1123 D C -2.294 174.173 176.300 0.278 0.000 1.138 1123 D CA -1.407 52.625 54.000 0.054 0.000 0.958 1123 D CB 1.087 41.863 40.800 -0.039 0.000 1.144 1123 D HN -0.193 7.965 8.370 -0.353 0.000 0.458 1124 P HA -0.004 4.487 4.420 0.118 0.000 0.266 1124 P C -1.413 176.075 177.300 0.313 0.000 1.215 1124 P CA 0.190 63.429 63.100 0.230 0.000 0.763 1124 P CB 0.459 32.339 31.700 0.299 0.000 0.806 1125 K N 3.232 123.701 120.400 0.115 0.000 2.205 1125 K HA 0.539 5.109 4.320 0.168 -0.149 0.279 1125 K C -0.190 176.365 176.600 -0.075 0.000 1.027 1125 K CA -0.061 56.283 56.287 0.095 0.000 0.932 1125 K CB 2.012 34.571 32.500 0.097 0.000 1.032 1125 K HN 0.263 8.534 8.250 0.036 0.000 0.466 1126 F N 2.384 122.352 119.950 0.030 0.000 2.620 1126 F HA 0.465 5.280 4.527 0.117 -0.218 0.320 1126 F C -1.639 174.157 175.800 -0.007 0.000 1.069 1126 F CA -1.331 56.700 58.000 0.053 0.000 0.953 1126 F CB 5.300 44.323 39.000 0.037 0.000 1.322 1126 F HN 0.764 9.198 8.300 0.223 0.000 0.479 1127 E N 0.035 120.375 120.200 0.234 0.000 2.234 1127 E HA 0.694 5.235 4.350 0.004 -0.188 0.266 1127 E C -1.315 175.344 176.600 0.100 0.000 0.877 1127 E CA -2.439 54.025 56.400 0.106 0.000 0.758 1127 E CB 4.196 33.993 29.700 0.163 0.000 1.170 1127 E HN 0.901 9.412 8.360 0.324 0.044 0.415 1128 A N 6.708 129.557 122.820 0.049 0.000 2.457 1128 A HA 0.356 4.937 4.320 0.113 -0.193 0.298 1128 A C -0.544 177.019 177.584 -0.036 0.000 1.288 1128 A CA -0.309 51.759 52.037 0.052 0.000 0.956 1128 A CB -0.062 18.973 19.000 0.058 0.000 1.135 1128 A HN 0.932 9.090 8.150 0.014 0.000 0.535 1129 A N 5.590 128.354 122.820 -0.094 0.000 2.167 1129 A HA -0.078 4.086 4.320 -0.261 0.000 0.214 1129 A C -0.970 176.209 177.584 -0.676 0.000 1.151 1129 A CA 0.899 52.714 52.037 -0.369 0.000 0.735 1129 A CB 0.546 19.269 19.000 -0.463 0.000 0.802 1129 A HN 0.462 8.524 8.150 0.021 0.100 0.467 1130 Y N -3.379 116.786 120.300 -0.224 0.000 2.406 1130 Y HA 0.079 4.472 4.550 -0.262 0.000 0.340 1130 Y C -0.999 174.671 175.900 -0.383 0.000 0.975 1130 Y CA -1.895 55.953 58.100 -0.419 0.000 1.056 1130 Y CB 2.444 40.376 38.460 -0.879 0.000 1.210 1130 Y HN -0.794 7.365 8.280 -0.119 0.050 0.448 1131 D N 2.918 123.267 120.400 -0.086 0.000 2.488 1131 D HA -0.170 4.451 4.640 0.028 0.036 0.238 1131 D C -1.641 174.695 176.300 0.061 0.000 1.138 1131 D CA 1.434 55.430 54.000 -0.006 0.000 0.873 1131 D CB 0.652 41.451 40.800 -0.002 0.000 1.183 1131 D HN 0.236 8.570 8.370 -0.060 0.000 0.458 1132 F N 5.934 125.888 119.950 0.007 0.000 2.451 1132 F HA 0.469 5.090 4.527 0.157 0.000 0.367 1132 F C -2.910 172.962 175.800 0.120 0.000 1.100 1132 F CA -3.914 54.164 58.000 0.129 0.000 1.171 1132 F CB 1.423 40.575 39.000 0.255 0.000 1.405 1132 F HN 0.449 8.763 8.300 0.232 0.125 0.482 1133 P HA 0.144 4.469 4.420 -0.157 0.000 0.276 1133 P C -0.579 176.444 177.300 -0.460 0.000 1.243 1133 P CA -0.766 62.183 63.100 -0.252 0.000 0.768 1133 P CB 0.665 32.292 31.700 -0.122 0.000 0.856 1134 G N 2.653 111.258 108.800 -0.325 0.000 2.239 1134 G HA2 -0.206 3.681 3.960 -0.123 0.000 0.278 1134 G HA3 -0.206 3.522 3.960 -0.387 0.000 0.278 1134 G C -0.446 174.355 174.900 -0.165 0.000 1.071 1134 G CA 0.805 45.751 45.100 -0.257 0.000 1.198 1134 G HN 0.392 8.563 8.290 -0.198 0.000 0.410 1135 S N 6.484 122.087 115.700 -0.162 0.000 2.387 1135 S HA 0.037 4.474 4.470 -0.055 0.000 0.221 1135 S C 1.027 175.620 174.600 -0.013 0.000 1.041 1135 S CA 1.520 59.687 58.200 -0.055 0.000 0.959 1135 S CB 0.791 63.990 63.200 -0.001 0.000 0.843 1135 S HN -0.122 8.168 8.310 -0.248 -0.129 0.488 1136 G N -0.743 108.063 108.800 0.011 0.000 2.780 1136 G HA2 0.157 4.121 3.960 0.007 0.000 0.198 1136 G HA3 0.157 4.118 3.960 0.002 0.000 0.198 1136 G C -1.057 173.859 174.900 0.028 0.000 1.067 1136 G CA -0.299 44.808 45.100 0.012 0.000 0.765 1136 G HN -0.092 8.695 8.290 0.032 -0.479 0.581 1137 S N 0.484 116.222 115.700 0.063 0.000 3.238 1137 S HA -0.447 4.121 4.470 0.163 0.000 0.635 1137 S C 0.774 175.426 174.600 0.086 0.000 2.771 1137 S CA 1.730 59.987 58.200 0.095 0.000 2.973 1137 S CB -0.767 62.467 63.200 0.057 0.000 0.332 1137 S HN -0.235 8.542 8.310 0.080 -0.419 1.788 1138 S N -0.765 114.986 115.700 0.085 0.000 1.577 1138 S HA -0.463 4.045 4.470 0.063 0.000 0.240 1138 S C 1.282 175.939 174.600 0.096 0.000 0.755 1138 S CA 2.657 60.899 58.200 0.071 0.000 1.398 1138 S CB -1.167 62.061 63.200 0.047 0.000 1.552 1138 S HN 0.489 8.852 8.310 0.087 0.000 0.510 1139 S N 0.556 116.325 115.700 0.115 0.000 2.528 1139 S HA 0.031 4.611 4.470 0.184 0.000 0.219 1139 S C 0.081 174.853 174.600 0.288 0.000 0.985 1139 S CA 1.108 59.421 58.200 0.188 0.000 0.914 1139 S CB 0.342 63.624 63.200 0.138 0.000 0.776 1139 S HN 0.033 8.336 8.310 0.087 0.059 0.526 1140 E N 0.086 120.440 120.200 0.255 0.000 2.250 1140 E HA 0.091 4.937 4.350 0.489 -0.203 0.265 1140 E C -0.864 175.959 176.600 0.370 0.000 1.033 1140 E CA -0.888 55.757 56.400 0.409 0.000 0.888 1140 E CB 1.491 31.492 29.700 0.502 0.000 1.151 1140 E HN -0.402 7.944 8.360 0.191 0.129 0.412 1141 L N 2.507 124.013 121.223 0.472 0.000 2.408 1141 L HA 0.413 4.900 4.340 0.245 0.000 0.257 1141 L C -2.525 174.670 176.870 0.541 0.000 1.053 1141 L CA -3.562 51.476 54.840 0.330 0.000 0.922 1141 L CB 0.146 42.292 42.059 0.145 0.000 1.261 1141 L HN 0.363 8.857 8.230 0.590 0.090 0.458 1142 P HA 0.077 4.910 4.420 0.486 -0.122 0.262 1142 P C -1.949 175.572 177.300 0.367 0.000 1.199 1142 P CA -0.046 63.300 63.100 0.411 0.000 0.763 1142 P CB 0.463 32.245 31.700 0.137 0.000 0.790 1143 L N 3.588 125.103 121.223 0.487 0.000 2.277 1143 L HA 0.423 4.869 4.340 0.176 0.000 0.254 1143 L C -1.069 175.921 176.870 0.200 0.000 1.044 1143 L CA -1.796 53.210 54.840 0.277 0.000 0.842 1143 L CB 4.432 46.639 42.059 0.246 0.000 1.422 1143 L HN 0.033 8.618 8.230 0.748 0.094 0.422 1144 K N -2.060 118.404 120.400 0.106 0.000 2.482 1144 K HA 0.242 4.731 4.320 0.065 -0.130 0.257 1144 K C -1.880 174.730 176.600 0.018 0.000 0.969 1144 K CA -1.970 54.350 56.287 0.055 0.000 0.842 1144 K CB 3.439 35.956 32.500 0.028 0.000 1.359 1144 K HN 0.186 8.485 8.250 0.082 0.000 0.441 1145 K N 3.012 123.405 120.400 -0.012 0.000 2.366 1145 K HA -0.503 4.028 4.320 -0.067 -0.251 0.279 1145 K C 1.142 177.719 176.600 -0.038 0.000 1.098 1145 K CA 1.564 57.822 56.287 -0.048 0.000 1.087 1145 K CB -0.876 31.584 32.500 -0.068 0.000 0.901 1145 K HN 0.138 8.560 8.250 -0.009 -0.178 0.463 1146 G N 6.479 115.257 108.800 -0.037 0.000 2.163 1146 G HA2 -0.411 3.534 3.960 -0.026 0.000 0.213 1146 G HA3 -0.411 3.538 3.960 -0.019 0.000 0.213 1146 G C -1.076 173.796 174.900 -0.046 0.000 0.991 1146 G CA -0.488 44.594 45.100 -0.029 0.000 0.653 1146 G HN 0.766 8.921 8.290 -0.039 0.111 0.518 1147 D N 1.352 121.725 120.400 -0.044 0.000 2.264 1147 D HA 0.182 4.768 4.640 -0.091 0.000 0.249 1147 D C -1.575 174.650 176.300 -0.126 0.000 1.070 1147 D CA -0.205 53.752 54.000 -0.071 0.000 0.912 1147 D CB 2.213 43.000 40.800 -0.023 0.000 1.193 1147 D HN 0.125 8.436 8.370 -0.023 0.046 0.427 1148 I N 1.591 122.027 120.570 -0.223 0.000 2.436 1148 I HA 0.752 4.960 4.170 -0.267 -0.198 0.289 1148 I C -1.104 174.817 176.117 -0.326 0.000 1.010 1148 I CA -1.631 59.456 61.300 -0.355 0.000 1.098 1148 I CB 2.353 39.905 38.000 -0.747 0.000 1.266 1148 I HN 0.144 8.230 8.210 -0.206 0.000 0.434 1149 V N 0.095 119.846 119.914 -0.272 0.000 3.165 1149 V HA 0.494 4.335 4.120 -0.465 0.000 0.309 1149 V C -2.454 173.469 176.094 -0.285 0.000 1.267 1149 V CA -2.672 59.447 62.300 -0.302 0.000 1.067 1149 V CB 2.979 34.741 31.823 -0.101 0.000 1.082 1149 V HN 0.426 8.508 8.190 -0.179 0.000 0.451 1150 F N -1.766 118.207 119.950 0.039 0.000 2.399 1150 F HA 0.366 5.116 4.527 0.141 -0.138 0.334 1150 F C 0.196 176.025 175.800 0.049 0.000 1.097 1150 F CA -1.307 56.739 58.000 0.075 0.000 1.076 1150 F CB 1.699 40.720 39.000 0.034 0.000 1.162 1150 F HN 0.734 8.891 8.300 -0.053 0.111 0.495 1151 I N 3.145 123.889 120.570 0.290 0.000 2.312 1151 I HA 0.251 4.574 4.170 -0.026 -0.168 0.290 1151 I C -0.041 176.113 176.117 0.061 0.000 1.008 1151 I CA -1.748 59.585 61.300 0.054 0.000 1.226 1151 I CB -1.012 36.862 38.000 -0.211 0.000 1.371 1151 I HN 0.084 8.568 8.210 0.458 0.000 0.468 1152 S N 9.137 124.819 115.700 -0.029 0.000 2.439 1152 S HA 0.049 4.517 4.470 -0.003 0.000 0.224 1152 S C -0.348 174.223 174.600 -0.048 0.000 1.029 1152 S CA 0.701 58.875 58.200 -0.043 0.000 0.946 1152 S CB 1.048 64.190 63.200 -0.098 0.000 0.797 1152 S HN 0.924 9.069 8.310 -0.091 0.110 0.504 1153 R N -3.234 117.216 120.500 -0.084 0.000 2.752 1153 R HA 0.313 4.656 4.340 0.004 0.000 0.277 1153 R C -3.023 173.286 176.300 0.014 0.000 1.024 1153 R CA -0.800 55.289 56.100 -0.019 0.000 0.866 1153 R CB 2.618 32.928 30.300 0.017 0.000 1.278 1153 R HN -0.768 7.415 8.270 -0.146 0.000 0.473 1154 D N -0.682 119.780 120.400 0.103 0.000 2.859 1154 D HA 0.516 5.497 4.640 0.327 -0.145 0.223 1154 D C -1.659 174.761 176.300 0.199 0.000 1.218 1154 D CA -0.791 53.316 54.000 0.178 0.000 0.850 1154 D CB 3.234 44.056 40.800 0.038 0.000 1.656 1154 D HN 0.163 8.588 8.370 0.092 0.000 0.484 1155 E N -0.554 119.793 120.200 0.245 0.000 2.202 1155 E HA 0.468 4.880 4.350 0.103 0.000 0.272 1155 E C -0.638 176.001 176.600 0.066 0.000 0.951 1155 E CA -3.667 52.805 56.400 0.119 0.000 0.813 1155 E CB 1.551 31.264 29.700 0.023 0.000 1.151 1155 E HN 0.583 9.045 8.360 0.351 0.109 0.398 1156 P HA -0.036 4.391 4.420 0.012 0.000 0.244 1156 P C -0.432 176.876 177.300 0.013 0.000 1.211 1156 P CA 1.262 64.371 63.100 0.016 0.000 0.760 1156 P CB -0.053 31.653 31.700 0.009 0.000 0.961 1157 S N -1.870 113.844 115.700 0.024 0.000 2.527 1157 S HA -0.023 4.462 4.470 0.025 0.000 0.222 1157 S C 0.498 175.175 174.600 0.129 0.000 0.985 1157 S CA 0.785 59.015 58.200 0.050 0.000 0.921 1157 S CB 0.410 63.609 63.200 -0.001 0.000 0.772 1157 S HN -0.113 8.097 8.310 0.018 0.111 0.529 1158 G N -1.148 107.699 108.800 0.079 0.000 2.148 1158 G HA2 -0.198 3.679 3.960 -0.138 0.000 0.157 1158 G HA3 -0.198 3.691 3.960 -0.118 0.000 0.157 1158 G C -1.840 172.892 174.900 -0.279 0.000 1.012 1158 G CA -0.285 44.760 45.100 -0.091 0.000 0.677 1158 G HN -0.120 8.053 8.290 0.070 0.159 0.506 1159 W N -0.217 121.038 121.300 -0.074 0.000 2.839 1159 W HA 0.481 5.254 4.660 -0.050 -0.143 0.334 1159 W C -1.892 174.786 176.519 0.264 0.000 1.064 1159 W CA -1.681 55.683 57.345 0.032 0.000 1.236 1159 W CB 2.439 31.887 29.460 -0.021 0.000 1.405 1159 W HN -0.508 7.807 8.180 0.226 0.000 0.478 1160 S N 2.321 118.210 115.700 0.315 0.000 2.462 1160 S HA 0.521 5.245 4.470 0.219 -0.123 0.294 1160 S C -1.013 173.619 174.600 0.053 0.000 1.144 1160 S CA -0.610 57.683 58.200 0.156 0.000 1.088 1160 S CB 1.692 64.817 63.200 -0.124 0.000 1.009 1160 S HN 1.198 9.463 8.310 0.102 0.106 0.484 1161 L N 7.008 128.019 121.223 -0.353 0.000 2.433 1161 L HA 0.140 4.028 4.340 -1.017 -0.158 0.284 1161 L C -2.190 174.470 176.870 -0.350 0.000 1.120 1161 L CA -0.793 53.570 54.840 -0.796 0.000 0.879 1161 L CB 0.415 41.802 42.059 -1.121 0.000 1.232 1161 L HN 0.985 8.953 8.230 -0.243 0.116 0.454 1162 A N 7.756 130.438 122.820 -0.230 0.000 2.301 1162 A HA 0.983 5.510 4.320 -0.060 -0.242 0.312 1162 A C -2.025 175.529 177.584 -0.051 0.000 1.182 1162 A CA -2.234 49.747 52.037 -0.093 0.000 0.826 1162 A CB 2.392 21.358 19.000 -0.057 0.000 1.134 1162 A HN 1.247 9.157 8.150 -0.239 0.096 0.501 1163 K N 5.557 125.985 120.400 0.047 0.000 2.323 1163 K HA 0.705 5.232 4.320 0.040 -0.183 0.259 1163 K C -0.549 176.152 176.600 0.167 0.000 0.947 1163 K CA -2.345 54.005 56.287 0.105 0.000 0.819 1163 K CB 3.369 35.953 32.500 0.140 0.000 1.109 1163 K HN 1.044 9.229 8.250 0.102 0.127 0.429 1164 L N 5.610 126.893 121.223 0.100 0.000 2.554 1164 L HA -0.199 4.136 4.340 -0.008 0.000 0.293 1164 L C 0.648 177.578 176.870 0.100 0.000 1.252 1164 L CA 1.381 56.253 54.840 0.054 0.000 0.862 1164 L CB 0.046 42.134 42.059 0.049 0.000 1.113 1164 L HN 0.654 8.929 8.230 0.075 0.000 0.510 1165 L N 0.149 121.311 121.223 -0.102 0.000 2.549 1165 L HA -0.239 3.573 4.340 -0.880 0.000 0.229 1165 L C 0.241 177.210 176.870 0.164 0.000 1.158 1165 L CA 1.782 56.459 54.840 -0.273 0.000 0.842 1165 L CB 0.020 41.833 42.059 -0.411 0.000 0.952 1165 L HN 0.990 9.142 8.230 -0.129 0.000 0.452 1166 D N -4.233 116.253 120.400 0.143 0.000 2.350 1166 D HA -0.012 4.711 4.640 0.139 0.000 0.213 1166 D C 0.930 177.322 176.300 0.154 0.000 1.031 1166 D CA -0.299 53.782 54.000 0.134 0.000 0.861 1166 D CB 0.709 41.548 40.800 0.065 0.000 0.926 1166 D HN -0.389 7.958 8.370 0.088 0.076 0.520 1167 G N 0.569 109.500 108.800 0.218 0.000 2.225 1167 G HA2 -0.308 3.693 3.960 0.067 0.000 0.264 1167 G HA3 -0.308 3.772 3.960 0.145 -0.033 0.264 1167 G C 0.273 175.213 174.900 0.067 0.000 1.060 1167 G CA 0.918 46.092 45.100 0.123 0.000 0.833 1167 G HN 0.377 8.651 8.290 0.314 0.204 0.498 1168 S N -1.889 113.854 115.700 0.071 0.000 2.427 1168 S HA -0.134 4.357 4.470 0.035 0.000 0.224 1168 S C -0.285 174.335 174.600 0.033 0.000 1.047 1168 S CA 1.530 59.756 58.200 0.044 0.000 0.953 1168 S CB 1.177 64.402 63.200 0.041 0.000 0.824 1168 S HN -0.079 8.287 8.310 0.094 0.000 0.502 1169 K N 0.884 121.307 120.400 0.039 0.000 2.561 1169 K HA 0.146 4.476 4.320 0.016 0.000 0.254 1169 K C -2.372 174.239 176.600 0.018 0.000 0.942 1169 K CA -0.390 55.912 56.287 0.026 0.000 0.818 1169 K CB 2.143 34.662 32.500 0.032 0.000 1.306 1169 K HN -0.441 7.842 8.250 0.054 0.000 0.435 1170 E N 6.132 126.323 120.200 -0.014 0.000 2.216 1170 E HA 0.688 5.178 4.350 -0.052 -0.171 0.279 1170 E C -1.389 175.157 176.600 -0.089 0.000 0.997 1170 E CA -1.484 54.875 56.400 -0.068 0.000 0.817 1170 E CB 1.462 31.092 29.700 -0.116 0.000 1.096 1170 E HN 0.204 8.555 8.360 -0.015 0.000 0.393 1171 G N 1.304 110.027 108.800 -0.128 0.000 2.682 1171 G HA2 0.519 4.593 3.960 0.061 0.000 0.290 1171 G HA3 0.519 4.512 3.960 -0.081 -0.081 0.290 1171 G C -3.134 171.671 174.900 -0.158 0.000 1.425 1171 G CA -0.141 44.913 45.100 -0.077 0.000 0.807 1171 G HN 0.852 8.940 8.290 -0.136 0.121 0.482 1172 W N -1.737 119.643 121.300 0.134 0.000 2.417 1172 W HA 0.517 5.438 4.660 0.154 -0.168 0.317 1172 W C -0.944 175.770 176.519 0.325 0.000 1.121 1172 W CA -0.526 56.945 57.345 0.210 0.000 1.208 1172 W CB 2.746 32.285 29.460 0.132 0.000 1.253 1172 W HN 0.570 8.776 8.180 0.356 0.187 0.533 1173 V N 1.863 122.009 119.914 0.386 0.000 2.808 1173 V HA 0.482 4.152 4.120 -0.751 0.000 0.308 1173 V C -2.871 172.840 176.094 -0.640 0.000 1.099 1173 V CA -4.030 58.046 62.300 -0.374 0.000 0.920 1173 V CB 4.518 36.055 31.823 -0.475 0.000 1.014 1173 V HN 0.987 9.324 8.190 0.424 0.108 0.425 1174 P HA 0.314 3.932 4.420 -1.734 -0.238 0.261 1174 P C 1.308 178.086 177.300 -0.870 0.000 1.183 1174 P CA 0.039 62.218 63.100 -1.534 0.000 0.761 1174 P CB -0.086 30.414 31.700 -2.000 0.000 0.785 1175 T N 3.991 118.201 114.554 -0.573 0.000 2.685 1175 T HA -0.464 3.726 4.350 -0.266 0.000 0.268 1175 T C 1.867 176.440 174.700 -0.211 0.000 1.034 1175 T CA 4.048 65.964 62.100 -0.307 0.000 1.149 1175 T CB -0.616 68.129 68.868 -0.205 0.000 0.860 1175 T HN 0.705 8.441 8.240 -0.622 0.131 0.449 1176 A N -0.710 121.974 122.820 -0.227 0.000 2.209 1176 A HA -0.150 4.190 4.320 0.033 0.000 0.212 1176 A C 0.348 178.112 177.584 0.300 0.000 1.158 1176 A CA 1.426 53.461 52.037 -0.003 0.000 0.742 1176 A CB -0.990 17.976 19.000 -0.057 0.000 0.790 1176 A HN 0.272 8.160 8.150 -0.397 0.024 0.472 1177 Y N -5.612 114.698 120.300 0.016 0.000 2.365 1177 Y HA 0.009 4.926 4.550 0.611 0.000 0.293 1177 Y C -0.417 175.549 175.900 0.110 0.000 1.119 1177 Y CA -1.105 57.109 58.100 0.190 0.000 1.203 1177 Y CB 0.167 38.644 38.460 0.030 0.000 1.026 1177 Y HN -0.354 7.689 8.280 -0.085 0.186 0.549 1178 M N -1.399 118.307 119.600 0.175 0.000 2.135 1178 M HA 0.309 5.056 4.480 0.193 -0.151 0.345 1178 M C 0.020 176.508 176.300 0.314 0.000 1.340 1178 M CA -1.937 53.454 55.300 0.151 0.000 1.162 1178 M CB -1.278 31.270 32.600 -0.087 0.000 1.570 1178 M HN -0.776 7.556 8.290 0.070 0.000 0.454 1179 T N 2.998 117.767 114.554 0.358 0.000 2.824 1179 T HA 0.517 5.096 4.350 0.381 0.000 0.280 1179 T C -1.995 172.875 174.700 0.283 0.000 0.995 1179 T CA -3.283 59.019 62.100 0.336 0.000 1.009 1179 T CB 0.617 69.576 68.868 0.151 0.000 0.955 1179 T HN 0.981 9.262 8.240 0.266 0.119 0.452 1180 P HA -0.162 3.585 4.420 -1.348 -0.136 0.255 1180 P C -1.632 175.544 177.300 -0.206 0.000 1.173 1180 P CA 0.588 63.394 63.100 -0.490 0.000 0.780 1180 P CB -0.546 30.955 31.700 -0.333 0.000 0.758 1181 Y N 7.770 127.876 120.300 -0.324 0.000 2.425 1181 Y HA -0.125 4.356 4.550 -0.115 0.000 0.331 1181 Y C 0.581 176.391 175.900 -0.151 0.000 1.157 1181 Y CA -0.062 57.937 58.100 -0.169 0.000 1.372 1181 Y CB 1.944 40.323 38.460 -0.134 0.000 1.253 1181 Y HN 0.584 8.569 8.280 -0.277 0.129 0.536 1182 K N 7.681 127.592 120.400 -0.815 0.000 2.083 1182 K HA -0.089 3.998 4.320 -0.389 0.000 0.246 1182 K C -1.575 174.561 176.600 -0.773 0.000 1.160 1182 K CA -0.851 55.054 56.287 -0.637 0.000 1.060 1182 K CB -2.230 30.009 32.500 -0.435 0.000 1.417 1182 K HN 0.056 7.793 8.250 -0.856 0.000 0.329 1183 D N 2.520 122.660 120.400 -0.434 0.000 2.256 1183 D HA 0.088 4.594 4.640 -0.223 0.000 0.246 1183 D C -0.203 176.035 176.300 -0.103 0.000 1.042 1183 D CA -0.038 53.848 54.000 -0.189 0.000 0.841 1183 D CB 1.739 42.574 40.800 0.058 0.000 1.223 1183 D HN -0.340 7.810 8.370 -0.312 0.032 0.470 1184 T N -2.174 112.339 114.554 -0.068 0.000 6.974 1184 T HA -0.442 3.889 4.350 -0.032 0.000 0.287 1184 T C -1.067 173.594 174.700 -0.065 0.000 2.146 1184 T CA 1.916 63.989 62.100 -0.046 0.000 3.451 1184 T CB -0.257 68.597 68.868 -0.023 0.000 1.630 1184 T HN 0.326 8.530 8.240 -0.060 0.000 1.173 1185 R N 0.626 121.064 120.500 -0.102 0.000 2.435 1185 R HA 0.131 4.427 4.340 -0.073 0.000 0.308 1185 R C -1.668 174.567 176.300 -0.110 0.000 0.975 1185 R CA -0.444 55.596 56.100 -0.100 0.000 0.867 1185 R CB 0.873 31.105 30.300 -0.113 0.000 1.171 1185 R HN -0.423 7.667 8.270 -0.137 0.098 0.470 1186 N N 4.934 123.586 118.700 -0.079 0.000 2.497 1186 N HA 0.162 4.849 4.740 -0.088 0.000 0.284 1186 N C -0.576 174.901 175.510 -0.055 0.000 1.459 1186 N CA -0.816 52.191 53.050 -0.072 0.000 0.899 1186 N CB -0.069 38.382 38.487 -0.059 0.000 1.316 1186 N HN 0.187 8.529 8.380 -0.064 0.000 0.500 1187 T N -1.512 113.008 114.554 -0.056 0.000 2.666 1187 T HA -0.236 4.092 4.350 -0.037 0.000 0.265 1187 T C -0.563 174.114 174.700 -0.038 0.000 1.009 1187 T CA 0.594 62.668 62.100 -0.043 0.000 1.238 1187 T CB 0.279 69.121 68.868 -0.043 0.000 0.969 1187 T HN -0.262 7.877 8.240 -0.066 0.061 0.515 1188 V N 6.839 126.734 119.914 -0.031 0.000 2.385 1188 V HA 0.287 4.390 4.120 -0.029 0.000 0.269 1188 V C -1.534 174.546 176.094 -0.022 0.000 1.043 1188 V CA -2.628 59.656 62.300 -0.026 0.000 0.906 1188 V CB 0.564 32.373 31.823 -0.023 0.000 0.995 1188 V HN 0.013 8.185 8.190 -0.029 0.000 0.467 1189 P HA 0.432 4.842 4.420 -0.017 0.000 0.284 1189 P C -1.747 175.544 177.300 -0.015 0.000 1.292 1189 P CA -0.424 62.665 63.100 -0.018 0.000 0.800 1189 P CB 1.637 33.326 31.700 -0.018 0.000 1.188 1190 V N 0.000 119.906 119.914 -0.013 0.000 2.409 1190 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 1190 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 1190 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 1190 V HN 0.000 8.183 8.190 -0.012 0.000 0.556