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 2wbr_1_A DATA FIRST_RESID 1110 DATA SEQUENCE GAMAWGSSWL LLKNLTAQID GPTLRTLCMQ HGPLVSFHPY LNQGIALCKY DATA SEQUENCE TTREEANKAQ MALNNCVLAN TTIFAESPSE NEVQSIMQH 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 1110 G HA2 0.000 nan 3.960 nan 0.000 0.244 1110 G HA3 0.000 3.937 3.960 -0.039 0.000 0.244 1110 G C 0.000 174.874 174.900 -0.043 0.000 0.946 1110 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 1111 A N 2.265 125.046 122.820 -0.066 0.000 2.312 1111 A HA 0.463 4.739 4.320 -0.074 0.000 0.328 1111 A C -0.508 176.952 177.584 -0.207 0.000 1.158 1111 A CA -0.600 51.376 52.037 -0.101 0.000 0.821 1111 A CB 1.349 20.305 19.000 -0.073 0.000 1.170 1111 A HN -0.114 7.998 8.150 -0.063 0.000 0.490 1112 M N 1.398 120.775 119.600 -0.373 0.000 2.404 1112 M HA 0.141 4.365 4.480 -0.426 0.000 0.338 1112 M C -0.961 174.755 176.300 -0.975 0.000 1.150 1112 M CA -0.307 54.615 55.300 -0.630 0.000 1.016 1112 M CB 1.686 33.867 32.600 -0.700 0.000 1.672 1112 M HN 0.099 8.182 8.290 -0.346 0.000 0.448 1113 A N 2.906 125.293 122.820 -0.722 0.000 2.305 1113 A HA 0.242 4.309 4.320 -0.422 0.000 0.322 1113 A C -0.888 176.384 177.584 -0.520 0.000 1.187 1113 A CA -0.712 51.019 52.037 -0.509 0.000 0.825 1113 A CB 0.950 19.816 19.000 -0.222 0.000 1.164 1113 A HN 0.067 7.897 8.150 -0.532 0.000 0.498 1114 W N 0.392 121.718 121.300 0.043 0.000 2.689 1114 W HA 0.141 4.824 4.660 0.040 0.000 0.340 1114 W C -0.149 176.411 176.519 0.069 0.000 1.060 1114 W CA -0.767 56.607 57.345 0.049 0.000 1.218 1114 W CB 1.801 31.290 29.460 0.048 0.000 1.410 1114 W HN 0.185 8.491 8.180 0.210 0.000 0.528 1115 G N -0.045 108.922 108.800 0.280 0.000 2.353 1115 G HA2 0.135 4.193 3.960 0.163 0.000 0.284 1115 G HA3 0.135 4.414 3.960 0.207 -0.195 0.284 1115 G C -1.180 173.852 174.900 0.219 0.000 1.172 1115 G CA -0.481 44.746 45.100 0.211 0.000 0.854 1115 G HN 0.048 8.506 8.290 0.279 0.000 0.485 1116 S N 3.403 119.258 115.700 0.259 0.000 2.536 1116 S HA 0.275 4.804 4.470 0.099 0.000 0.298 1116 S C -0.677 174.007 174.600 0.139 0.000 1.083 1116 S CA -0.895 57.410 58.200 0.175 0.000 0.995 1116 S CB 3.210 66.549 63.200 0.232 0.000 1.058 1116 S HN -0.144 8.501 8.310 0.320 -0.143 0.488 1117 S N 3.617 119.299 115.700 -0.030 0.000 2.488 1117 S HA 0.015 4.508 4.470 0.039 0.000 0.278 1117 S C -0.576 173.901 174.600 -0.206 0.000 1.259 1117 S CA 0.678 58.851 58.200 -0.045 0.000 1.061 1117 S CB 0.351 63.533 63.200 -0.030 0.000 0.910 1117 S HN 0.237 8.514 8.310 -0.054 0.000 0.491 1118 W N 3.852 125.135 121.300 -0.027 0.000 2.839 1118 W HA 0.230 4.891 4.660 0.001 0.000 0.334 1118 W C -1.139 175.313 176.519 -0.111 0.000 1.064 1118 W CA -0.757 56.566 57.345 -0.037 0.000 1.236 1118 W CB 3.448 32.896 29.460 -0.020 0.000 1.405 1118 W HN 0.148 8.456 8.180 0.213 0.000 0.478 1119 L N 1.555 122.835 121.223 0.095 0.000 2.385 1119 L HA 0.371 4.696 4.340 -0.025 0.000 0.273 1119 L C -2.262 174.632 176.870 0.040 0.000 0.990 1119 L CA -0.931 53.892 54.840 -0.027 0.000 0.821 1119 L CB 3.341 45.248 42.059 -0.254 0.000 1.279 1119 L HN 0.384 8.687 8.230 0.123 0.000 0.412 1120 L N 3.773 125.018 121.223 0.036 0.000 2.325 1120 L HA 0.642 5.136 4.340 0.035 -0.133 0.281 1120 L C -2.352 174.548 176.870 0.051 0.000 1.004 1120 L CA -1.336 53.528 54.840 0.041 0.000 0.823 1120 L CB 3.120 45.201 42.059 0.036 0.000 1.236 1120 L HN 0.049 8.294 8.230 0.026 0.000 0.415 1121 L N 6.758 128.026 121.223 0.074 0.000 2.309 1121 L HA 0.689 5.231 4.340 0.102 -0.141 0.282 1121 L C -0.773 176.176 176.870 0.132 0.000 1.036 1121 L CA -0.942 53.965 54.840 0.111 0.000 0.806 1121 L CB 1.356 43.501 42.059 0.144 0.000 1.220 1121 L HN 0.561 8.830 8.230 0.065 0.000 0.429 1122 K N -0.428 120.063 120.400 0.153 0.000 2.439 1122 K HA 0.682 5.201 4.320 0.124 -0.124 0.260 1122 K C -0.539 176.178 176.600 0.195 0.000 1.032 1122 K CA -1.659 54.713 56.287 0.143 0.000 0.882 1122 K CB 3.983 36.541 32.500 0.096 0.000 1.420 1122 K HN 0.476 8.832 8.250 0.177 0.000 0.455 1123 N N -1.881 116.908 118.700 0.148 0.000 2.814 1123 N HA -0.360 4.445 4.740 0.109 0.000 0.247 1123 N C -1.929 173.679 175.510 0.163 0.000 1.089 1123 N CA 0.769 53.923 53.050 0.174 0.000 0.682 1123 N CB -0.773 37.934 38.487 0.367 0.000 0.970 1123 N HN 0.198 8.637 8.380 0.099 0.000 0.554 1124 L N -1.678 119.624 121.223 0.131 0.000 2.309 1124 L HA 0.330 4.736 4.340 0.110 0.000 0.282 1124 L C 0.480 177.407 176.870 0.096 0.000 1.036 1124 L CA -1.110 53.799 54.840 0.115 0.000 0.806 1124 L CB 1.840 43.976 42.059 0.129 0.000 1.220 1124 L HN -0.546 7.657 8.230 0.125 0.102 0.429 1125 T N -0.650 113.953 114.554 0.081 0.000 2.898 1125 T HA -0.007 4.381 4.350 0.065 0.000 0.301 1125 T C 0.994 175.734 174.700 0.068 0.000 1.049 1125 T CA -0.709 61.431 62.100 0.067 0.000 1.095 1125 T CB 1.457 70.359 68.868 0.056 0.000 0.976 1125 T HN 0.124 8.411 8.240 0.079 0.000 0.539 1126 A N 2.401 125.257 122.820 0.061 0.000 2.076 1126 A HA -0.216 4.298 4.320 0.076 -0.148 0.220 1126 A C 0.316 177.933 177.584 0.055 0.000 1.160 1126 A CA 2.651 54.726 52.037 0.063 0.000 0.653 1126 A CB -0.497 18.534 19.000 0.052 0.000 0.801 1126 A HN 0.491 8.673 8.150 0.055 0.000 0.455 1127 Q N -3.566 116.262 119.800 0.047 0.000 2.282 1127 Q HA -0.042 4.320 4.340 0.035 0.000 0.205 1127 Q C -1.039 174.983 176.000 0.038 0.000 0.915 1127 Q CA -0.662 55.163 55.803 0.038 0.000 0.949 1127 Q CB -0.771 27.986 28.738 0.032 0.000 1.035 1127 Q HN -0.223 8.025 8.270 0.047 0.050 0.484 1128 I N 1.305 121.904 120.570 0.047 0.000 2.452 1128 I HA -0.190 4.001 4.170 0.035 0.000 0.287 1128 I C -0.882 175.254 176.117 0.032 0.000 1.079 1128 I CA -0.382 60.943 61.300 0.043 0.000 1.387 1128 I CB -0.766 37.271 38.000 0.062 0.000 1.404 1128 I HN -0.683 7.471 8.210 0.057 0.090 0.522 1129 D N 9.180 129.590 120.400 0.017 0.000 2.313 1129 D HA 0.090 4.732 4.640 0.003 0.000 0.239 1129 D C -0.459 175.836 176.300 -0.008 0.000 1.142 1129 D CA -0.105 53.896 54.000 0.003 0.000 0.847 1129 D CB 0.654 41.452 40.800 -0.003 0.000 1.082 1129 D HN -0.109 8.271 8.370 0.016 0.000 0.480 1130 G N 1.660 110.448 108.800 -0.020 0.000 4.662 1130 G HA2 0.425 4.366 3.960 -0.031 0.000 0.328 1130 G HA3 0.425 4.363 3.960 -0.038 0.000 0.328 1130 G C -0.845 173.992 174.900 -0.106 0.000 1.451 1130 G CA -1.726 43.346 45.100 -0.046 0.000 1.154 1130 G HN 0.124 8.403 8.290 -0.018 0.000 0.547 1131 P HA 0.042 4.367 4.420 -0.159 0.000 0.216 1131 P C 1.186 178.414 177.300 -0.120 0.000 1.154 1131 P CA 1.272 64.300 63.100 -0.119 0.000 0.857 1131 P CB 0.543 32.195 31.700 -0.081 0.000 0.787 1132 T N 0.829 115.335 114.554 -0.079 0.000 2.788 1132 T HA -0.264 4.049 4.350 -0.061 0.000 0.268 1132 T C 1.998 176.656 174.700 -0.071 0.000 1.044 1132 T CA 4.274 66.337 62.100 -0.062 0.000 1.139 1132 T CB -0.658 68.189 68.868 -0.035 0.000 0.867 1132 T HN 0.264 8.467 8.240 -0.062 0.000 0.454 1133 L N 0.263 121.439 121.223 -0.079 0.000 2.017 1133 L HA -0.239 4.087 4.340 -0.024 0.000 0.208 1133 L C 1.063 177.822 176.870 -0.185 0.000 1.073 1133 L CA 3.185 57.980 54.840 -0.073 0.000 0.745 1133 L CB -0.235 41.800 42.059 -0.041 0.000 0.894 1133 L HN -0.218 7.959 8.230 -0.073 0.009 0.432 1134 R N -2.353 117.922 120.500 -0.375 0.000 2.081 1134 R HA -0.397 3.172 4.340 -1.286 0.000 0.235 1134 R C 1.909 177.982 176.300 -0.379 0.000 1.131 1134 R CA 3.484 59.138 56.100 -0.742 0.000 0.960 1134 R CB -0.184 29.655 30.300 -0.768 0.000 0.856 1134 R HN -0.697 7.387 8.270 -0.309 0.000 0.436 1135 T N -0.534 113.888 114.554 -0.219 0.000 2.746 1135 T HA -0.301 3.974 4.350 -0.125 0.000 0.267 1135 T C 1.797 176.471 174.700 -0.043 0.000 1.039 1135 T CA 3.305 65.334 62.100 -0.118 0.000 1.142 1135 T CB -0.590 68.225 68.868 -0.089 0.000 0.866 1135 T HN -0.007 8.108 8.240 -0.210 0.000 0.444 1136 L N 2.583 123.802 121.223 -0.006 0.000 2.042 1136 L HA -0.160 4.447 4.340 0.109 -0.201 0.210 1136 L C 2.116 179.149 176.870 0.272 0.000 1.076 1136 L CA 3.409 58.323 54.840 0.123 0.000 0.749 1136 L CB -0.432 41.698 42.059 0.118 0.000 0.893 1136 L HN -0.177 8.027 8.230 -0.043 0.000 0.432 1137 C N -0.446 118.950 119.300 0.160 0.000 2.429 1137 C HA -0.353 4.257 4.460 0.249 0.000 0.277 1137 C C 2.098 177.188 174.990 0.166 0.000 1.262 1137 C CA 3.894 63.057 59.018 0.242 0.000 1.733 1137 C CB -1.618 26.352 27.740 0.382 0.000 2.010 1137 C HN -0.375 7.881 8.230 0.045 0.000 0.483 1138 M N -0.098 119.530 119.600 0.047 0.000 2.117 1138 M HA -0.343 4.205 4.480 -0.103 -0.130 0.262 1138 M C 2.063 178.351 176.300 -0.021 0.000 1.065 1138 M CA 3.850 59.127 55.300 -0.039 0.000 1.114 1138 M CB -0.036 32.526 32.600 -0.064 0.000 1.361 1138 M HN -0.546 7.673 8.290 0.007 0.075 0.408 1139 Q N -3.318 116.491 119.800 0.016 0.000 2.084 1139 Q HA -0.315 3.991 4.340 -0.057 0.000 0.202 1139 Q C 2.600 178.568 176.000 -0.053 0.000 0.978 1139 Q CA 2.347 58.125 55.803 -0.042 0.000 0.844 1139 Q CB 0.119 28.810 28.738 -0.077 0.000 0.898 1139 Q HN -0.468 7.748 8.270 0.043 0.080 0.426 1140 H N -1.582 117.501 119.070 0.022 0.000 2.357 1140 H HA -0.199 4.393 4.556 0.058 0.000 0.301 1140 H C 0.181 175.553 175.328 0.073 0.000 1.082 1140 H CA 2.689 58.780 56.048 0.071 0.000 1.342 1140 H CB 0.742 30.588 29.762 0.139 0.000 1.389 1140 H HN -0.548 7.909 8.280 0.296 0.000 0.511 1141 G N -5.162 103.703 108.800 0.108 0.000 2.704 1141 G HA2 0.380 4.305 3.960 -0.057 0.000 0.293 1141 G HA3 0.380 4.350 3.960 0.017 0.000 0.293 1141 G C -3.436 171.283 174.900 -0.302 0.000 1.421 1141 G CA -1.655 43.401 45.100 -0.074 0.000 0.870 1141 G HN -0.504 7.834 8.290 0.081 0.000 0.492 1142 P HA -0.058 4.262 4.420 -0.167 0.000 0.268 1142 P C -2.045 175.043 177.300 -0.354 0.000 1.205 1142 P CA -0.234 62.730 63.100 -0.226 0.000 0.771 1142 P CB 1.009 32.626 31.700 -0.139 0.000 0.858 1143 L N 3.189 124.266 121.223 -0.242 0.000 2.298 1143 L HA 0.285 4.432 4.340 -0.321 0.000 0.284 1143 L C -0.334 176.456 176.870 -0.133 0.000 1.013 1143 L CA -1.501 53.212 54.840 -0.211 0.000 0.824 1143 L CB 2.226 44.226 42.059 -0.099 0.000 1.221 1143 L HN -0.009 8.118 8.230 -0.171 0.000 0.418 1144 V N 6.677 126.508 119.914 -0.139 0.000 2.346 1144 V HA 0.019 4.086 4.120 -0.088 0.000 0.244 1144 V C -0.143 175.908 176.094 -0.073 0.000 1.037 1144 V CA 1.439 63.678 62.300 -0.103 0.000 1.029 1144 V CB 0.518 32.265 31.823 -0.127 0.000 0.663 1144 V HN 0.142 8.226 8.190 -0.177 0.000 0.454 1145 S N -3.325 112.330 115.700 -0.075 0.000 2.535 1145 S HA 0.151 4.583 4.470 -0.064 0.000 0.272 1145 S C -2.662 171.911 174.600 -0.045 0.000 1.149 1145 S CA -0.084 58.080 58.200 -0.061 0.000 0.888 1145 S CB 1.966 65.160 63.200 -0.011 0.000 1.110 1145 S HN -0.611 7.635 8.310 -0.105 0.000 0.463 1146 F N 4.121 123.879 119.950 -0.320 0.000 2.581 1146 F HA 0.534 5.157 4.527 -0.058 -0.131 0.311 1146 F C -2.037 173.479 175.800 -0.473 0.000 1.113 1146 F CA -0.725 57.136 58.000 -0.232 0.000 0.935 1146 F CB 3.631 42.556 39.000 -0.125 0.000 1.232 1146 F HN 0.113 8.310 8.300 -0.172 0.000 0.445 1147 H N 4.369 123.665 119.070 0.377 0.000 2.887 1147 H HA 0.457 5.152 4.556 0.232 0.000 0.300 1147 H C -2.370 173.171 175.328 0.355 0.000 1.038 1147 H CA -2.535 53.693 56.048 0.300 0.000 1.352 1147 H CB 1.798 31.689 29.762 0.214 0.000 1.473 1147 H HN 0.437 8.788 8.280 0.118 0.000 0.503 1148 P HA 0.150 4.893 4.420 0.539 0.000 0.296 1148 P C -1.745 175.606 177.300 0.085 0.000 1.306 1148 P CA -0.518 62.808 63.100 0.376 0.000 0.818 1148 P CB 0.916 32.773 31.700 0.262 0.000 0.969 1149 Y N 3.019 123.440 120.300 0.202 0.000 2.331 1149 Y HA 0.039 4.670 4.550 0.135 0.000 0.338 1149 Y C 0.354 176.323 175.900 0.115 0.000 0.992 1149 Y CA -0.488 57.697 58.100 0.142 0.000 1.121 1149 Y CB 1.938 40.475 38.460 0.129 0.000 1.184 1149 Y HN 0.199 8.787 8.280 0.513 0.000 0.469 1150 L N 3.061 124.406 121.223 0.204 0.000 2.095 1150 L HA -0.104 4.321 4.340 0.142 0.000 0.204 1150 L C 1.311 178.272 176.870 0.152 0.000 1.080 1150 L CA 2.995 57.924 54.840 0.149 0.000 0.759 1150 L CB -0.107 42.009 42.059 0.094 0.000 0.914 1150 L HN 0.306 8.625 8.230 0.148 0.000 0.439 1151 N N -0.672 118.131 118.700 0.172 0.000 2.058 1151 N HA -0.308 4.490 4.740 0.097 0.000 0.191 1151 N C 1.450 177.025 175.510 0.107 0.000 1.037 1151 N CA 2.554 55.680 53.050 0.127 0.000 0.848 1151 N CB -0.563 38.008 38.487 0.139 0.000 1.021 1151 N HN 0.196 8.704 8.380 0.214 0.000 0.422 1152 Q N -2.689 117.183 119.800 0.121 0.000 2.297 1152 Q HA -0.053 4.308 4.340 0.035 0.000 0.204 1152 Q C 0.154 176.198 176.000 0.073 0.000 0.962 1152 Q CA 0.629 56.468 55.803 0.060 0.000 0.879 1152 Q CB 0.274 29.010 28.738 -0.003 0.000 0.947 1152 Q HN -0.058 8.322 8.270 0.183 0.000 0.462 1153 G N -2.203 106.667 108.800 0.116 0.000 2.182 1153 G HA2 -0.273 3.785 3.960 0.088 0.000 0.248 1153 G HA3 -0.273 3.880 3.960 0.124 -0.119 0.248 1153 G C -1.477 173.497 174.900 0.122 0.000 1.042 1153 G CA 0.085 45.252 45.100 0.112 0.000 0.775 1153 G HN -0.560 7.666 8.290 0.152 0.156 0.501 1154 I N -7.168 113.495 120.570 0.155 0.000 2.828 1154 I HA 0.871 5.254 4.170 0.136 -0.131 0.302 1154 I C -2.842 173.424 176.117 0.248 0.000 1.101 1154 I CA -2.681 58.712 61.300 0.154 0.000 1.031 1154 I CB 3.837 41.885 38.000 0.080 0.000 1.231 1154 I HN -0.922 7.381 8.210 0.190 0.021 0.427 1155 A N 1.318 124.275 122.820 0.229 0.000 2.398 1155 A HA 0.602 5.274 4.320 0.390 -0.118 0.301 1155 A C -2.948 174.689 177.584 0.090 0.000 1.041 1155 A CA -1.399 50.810 52.037 0.287 0.000 0.711 1155 A CB 3.755 23.013 19.000 0.431 0.000 1.240 1155 A HN 0.746 9.001 8.150 0.175 0.000 0.420 1156 L N 3.430 124.671 121.223 0.030 0.000 2.322 1156 L HA 0.768 5.096 4.340 -0.020 0.000 0.281 1156 L C -2.053 174.610 176.870 -0.344 0.000 1.014 1156 L CA -1.050 53.767 54.840 -0.038 0.000 0.815 1156 L CB 3.834 45.982 42.059 0.148 0.000 1.247 1156 L HN -0.101 8.233 8.230 0.173 0.000 0.421 1157 C N 2.325 121.418 119.300 -0.344 0.000 2.888 1157 C HA 0.794 5.081 4.460 -0.506 -0.131 0.308 1157 C C -2.456 172.460 174.990 -0.122 0.000 1.213 1157 C CA -3.048 55.673 59.018 -0.495 0.000 1.461 1157 C CB 3.804 30.929 27.740 -1.024 0.000 1.934 1157 C HN 0.623 8.783 8.230 -0.116 0.000 0.474 1158 K N 1.267 121.544 120.400 -0.206 0.000 2.207 1158 K HA 0.533 4.533 4.320 -0.532 0.000 0.255 1158 K C -1.478 175.091 176.600 -0.052 0.000 0.941 1158 K CA -1.672 54.378 56.287 -0.395 0.000 0.825 1158 K CB 3.576 35.617 32.500 -0.765 0.000 1.119 1158 K HN -0.003 8.130 8.250 -0.196 0.000 0.430 1159 Y N 3.205 123.317 120.300 -0.313 0.000 2.534 1159 Y HA 0.590 5.233 4.550 -0.119 -0.164 0.329 1159 Y C 2.234 178.033 175.900 -0.168 0.000 1.154 1159 Y CA -1.776 56.224 58.100 -0.168 0.000 1.192 1159 Y CB 3.048 41.445 38.460 -0.105 0.000 1.275 1159 Y HN -0.256 8.012 8.280 -0.019 0.000 0.491 1160 T N -0.047 114.504 114.554 -0.005 0.000 2.812 1160 T HA -0.208 4.099 4.350 -0.071 0.000 0.264 1160 T C 0.506 175.204 174.700 -0.004 0.000 1.042 1160 T CA 2.283 64.362 62.100 -0.036 0.000 1.140 1160 T CB 0.404 69.244 68.868 -0.046 0.000 0.870 1160 T HN 0.577 8.797 8.240 -0.034 0.000 0.445 1161 T N -0.413 114.168 114.554 0.046 0.000 2.916 1161 T HA 0.236 4.598 4.350 0.019 0.000 0.292 1161 T C 0.125 174.857 174.700 0.053 0.000 1.055 1161 T CA -2.012 60.111 62.100 0.039 0.000 1.009 1161 T CB 3.395 72.284 68.868 0.036 0.000 1.118 1161 T HN -0.773 7.522 8.240 0.092 0.000 0.497 1162 R N 3.249 123.772 120.500 0.038 0.000 2.091 1162 R HA -0.419 3.936 4.340 0.024 0.000 0.238 1162 R C 1.383 177.698 176.300 0.025 0.000 1.136 1162 R CA 4.400 60.519 56.100 0.031 0.000 0.959 1162 R CB -0.194 30.129 30.300 0.038 0.000 0.856 1162 R HN 0.647 8.938 8.270 0.035 0.000 0.437 1163 E N -2.700 117.521 120.200 0.034 0.000 2.072 1163 E HA -0.266 4.097 4.350 0.022 0.000 0.191 1163 E C 2.444 179.071 176.600 0.046 0.000 0.985 1163 E CA 3.597 60.017 56.400 0.032 0.000 0.801 1163 E CB -0.755 28.966 29.700 0.034 0.000 0.750 1163 E HN 0.433 8.802 8.360 0.037 0.014 0.452 1164 E N -0.082 120.169 120.200 0.086 0.000 2.110 1164 E HA -0.402 4.034 4.350 0.142 0.000 0.193 1164 E C 2.168 178.845 176.600 0.128 0.000 0.988 1164 E CA 2.873 59.373 56.400 0.167 0.000 0.804 1164 E CB -0.180 29.666 29.700 0.242 0.000 0.745 1164 E HN -0.744 7.667 8.360 0.084 0.000 0.458 1165 A N -0.386 122.427 122.820 -0.013 0.000 1.877 1165 A HA -0.436 3.179 4.320 -1.174 0.000 0.216 1165 A C 1.643 179.056 177.584 -0.285 0.000 1.186 1165 A CA 3.669 55.449 52.037 -0.429 0.000 0.620 1165 A CB -0.649 18.200 19.000 -0.252 0.000 0.822 1165 A HN -0.351 7.824 8.150 0.056 0.008 0.443 1166 N N -2.117 116.514 118.700 -0.116 0.000 2.120 1166 N HA -0.319 4.374 4.740 -0.080 0.000 0.188 1166 N C 2.192 177.671 175.510 -0.052 0.000 1.024 1166 N CA 2.608 55.616 53.050 -0.070 0.000 0.852 1166 N CB -0.460 38.012 38.487 -0.024 0.000 1.003 1166 N HN -0.399 7.940 8.380 -0.068 0.000 0.424 1167 K N 1.081 121.471 120.400 -0.018 0.000 2.057 1167 K HA -0.277 4.056 4.320 0.022 0.000 0.207 1167 K C 1.655 178.269 176.600 0.023 0.000 1.049 1167 K CA 3.172 59.473 56.287 0.023 0.000 0.931 1167 K CB 0.056 32.594 32.500 0.065 0.000 0.714 1167 K HN -0.430 7.816 8.250 -0.007 0.000 0.440 1168 A N -1.387 121.427 122.820 -0.010 0.000 1.902 1168 A HA -0.348 4.033 4.320 0.102 0.000 0.217 1168 A C 1.721 179.255 177.584 -0.084 0.000 1.181 1168 A CA 3.203 55.233 52.037 -0.012 0.000 0.623 1168 A CB -0.773 18.126 19.000 -0.167 0.000 0.818 1168 A HN -0.275 7.766 8.150 -0.050 0.079 0.443 1169 Q N -1.049 118.676 119.800 -0.125 0.000 2.079 1169 Q HA -0.387 3.906 4.340 -0.078 0.000 0.200 1169 Q C 2.347 178.323 176.000 -0.039 0.000 0.974 1169 Q CA 3.188 58.942 55.803 -0.081 0.000 0.840 1169 Q CB 0.009 28.698 28.738 -0.082 0.000 0.898 1169 Q HN -0.402 7.766 8.270 -0.170 0.000 0.430 1170 M N -1.058 118.527 119.600 -0.025 0.000 2.117 1170 M HA -0.370 4.107 4.480 -0.006 0.000 0.262 1170 M C 1.950 178.247 176.300 -0.006 0.000 1.065 1170 M CA 3.067 58.363 55.300 -0.007 0.000 1.114 1170 M CB 0.031 32.633 32.600 0.004 0.000 1.361 1170 M HN -0.411 7.861 8.290 -0.030 0.000 0.408 1171 A N -1.560 121.261 122.820 0.001 0.000 1.897 1171 A HA -0.244 4.089 4.320 0.021 0.000 0.215 1171 A C 1.245 178.805 177.584 -0.041 0.000 1.181 1171 A CA 2.745 54.787 52.037 0.009 0.000 0.620 1171 A CB 0.168 19.210 19.000 0.069 0.000 0.821 1171 A HN -0.448 7.706 8.150 0.006 0.000 0.443 1172 L N -4.761 116.417 121.223 -0.075 0.000 2.156 1172 L HA -0.272 4.006 4.340 -0.105 0.000 0.208 1172 L C 0.243 177.070 176.870 -0.072 0.000 1.095 1172 L CA 1.161 55.949 54.840 -0.087 0.000 0.770 1172 L CB -0.024 41.987 42.059 -0.080 0.000 0.914 1172 L HN -0.456 7.731 8.230 -0.071 0.000 0.439 1173 N N -1.559 117.113 118.700 -0.048 0.000 2.492 1173 N HA -0.202 4.638 4.740 -0.010 -0.106 0.260 1173 N C -0.602 174.842 175.510 -0.109 0.000 1.215 1173 N CA 1.170 54.198 53.050 -0.037 0.000 0.923 1173 N CB 0.833 39.325 38.487 0.009 0.000 1.092 1173 N HN -0.261 8.073 8.380 -0.038 0.023 0.448 1174 N N -2.370 116.192 118.700 -0.229 0.000 2.735 1174 N HA -0.435 3.991 4.740 -0.522 0.000 0.248 1174 N C -1.460 173.887 175.510 -0.271 0.000 1.083 1174 N CA 1.523 54.392 53.050 -0.302 0.000 0.703 1174 N CB -1.696 36.733 38.487 -0.097 0.000 1.005 1174 N HN 0.305 8.530 8.380 -0.258 0.000 0.550 1175 C N 0.491 119.610 119.300 -0.303 0.000 2.295 1175 C HA 0.140 4.523 4.460 -0.128 0.000 0.331 1175 C C -1.836 173.039 174.990 -0.192 0.000 1.280 1175 C CA -0.544 58.365 59.018 -0.181 0.000 1.746 1175 C CB 1.445 29.109 27.740 -0.126 0.000 2.328 1175 C HN -0.235 7.751 8.230 -0.394 0.008 0.521 1176 V N 8.857 128.696 119.914 -0.125 0.000 2.435 1176 V HA 0.282 4.329 4.120 -0.121 0.000 0.290 1176 V C -0.896 175.168 176.094 -0.051 0.000 1.030 1176 V CA -0.651 61.592 62.300 -0.096 0.000 0.881 1176 V CB 0.614 32.393 31.823 -0.074 0.000 0.983 1176 V HN 0.289 8.422 8.190 -0.095 0.000 0.445 1177 L N 5.550 126.752 121.223 -0.036 0.000 2.279 1177 L HA 0.495 4.828 4.340 -0.011 0.000 0.262 1177 L C -0.674 176.193 176.870 -0.005 0.000 1.019 1177 L CA -2.115 52.717 54.840 -0.013 0.000 0.823 1177 L CB 3.071 45.127 42.059 -0.006 0.000 1.358 1177 L HN 0.469 8.673 8.230 -0.043 0.000 0.432 1178 A N 1.208 124.029 122.820 0.001 0.000 2.532 1178 A HA -0.217 4.106 4.320 0.004 0.000 0.269 1178 A C -0.163 177.426 177.584 0.009 0.000 1.079 1178 A CA 1.762 53.802 52.037 0.005 0.000 0.800 1178 A CB -1.495 17.509 19.000 0.006 0.000 1.000 1178 A HN 0.483 8.634 8.150 0.002 0.000 0.522 1179 N N -0.803 117.904 118.700 0.011 0.000 2.909 1179 N HA -0.353 4.399 4.740 0.019 0.000 0.242 1179 N C -1.439 174.086 175.510 0.025 0.000 0.975 1179 N CA 1.252 54.313 53.050 0.018 0.000 0.921 1179 N CB -0.886 37.611 38.487 0.017 0.000 1.112 1179 N HN 0.419 8.804 8.380 0.008 0.000 0.581 1180 T N -0.376 114.190 114.554 0.021 0.000 2.900 1180 T HA 0.202 4.581 4.350 0.048 0.000 0.303 1180 T C -1.929 172.780 174.700 0.015 0.000 1.142 1180 T CA -0.840 61.279 62.100 0.032 0.000 1.007 1180 T CB 2.327 71.214 68.868 0.032 0.000 1.156 1180 T HN -0.088 7.978 8.240 0.011 0.180 0.490 1181 T N 6.212 120.788 114.554 0.036 0.000 2.841 1181 T HA 0.349 4.625 4.350 -0.123 0.000 0.283 1181 T C -1.226 173.441 174.700 -0.055 0.000 1.000 1181 T CA -0.344 61.725 62.100 -0.052 0.000 0.977 1181 T CB 2.079 70.966 68.868 0.032 0.000 0.979 1181 T HN 0.127 8.417 8.240 0.083 0.000 0.446 1182 I N 5.394 125.836 120.570 -0.212 0.000 2.404 1182 I HA 0.130 4.343 4.170 0.073 0.000 0.293 1182 I C -2.280 173.665 176.117 -0.287 0.000 0.992 1182 I CA -0.776 60.464 61.300 -0.100 0.000 1.149 1182 I CB 2.439 40.404 38.000 -0.058 0.000 1.315 1182 I HN 0.843 8.883 8.210 -0.284 0.000 0.446 1183 F N 6.073 126.035 119.950 0.020 0.000 2.538 1183 F HA 0.324 4.856 4.527 0.008 0.000 0.325 1183 F C -1.688 174.118 175.800 0.010 0.000 1.066 1183 F CA -1.659 56.349 58.000 0.012 0.000 0.946 1183 F CB 4.494 43.501 39.000 0.012 0.000 1.199 1183 F HN 0.001 8.506 8.300 0.342 0.000 0.473 1184 A N 0.442 123.372 122.820 0.183 0.000 2.371 1184 A HA 0.643 5.156 4.320 0.092 -0.138 0.311 1184 A C -1.558 176.076 177.584 0.083 0.000 1.068 1184 A CA -1.594 50.500 52.037 0.095 0.000 0.744 1184 A CB 2.999 22.017 19.000 0.030 0.000 1.239 1184 A HN 0.310 8.872 8.150 0.197 -0.293 0.435 1185 E N 0.836 121.068 120.200 0.054 0.000 2.416 1185 E HA 0.312 4.683 4.350 0.034 0.000 0.273 1185 E C -1.652 174.957 176.600 0.015 0.000 0.935 1185 E CA -2.125 54.294 56.400 0.033 0.000 0.784 1185 E CB 4.149 33.866 29.700 0.028 0.000 1.301 1185 E HN 0.548 8.938 8.360 0.050 0.000 0.454 1186 S N 0.583 116.288 115.700 0.009 0.000 2.516 1186 S HA 0.460 4.944 4.470 0.023 0.000 0.268 1186 S C -1.713 172.887 174.600 -0.001 0.000 1.251 1186 S CA -2.872 55.336 58.200 0.012 0.000 1.153 1186 S CB 0.097 63.303 63.200 0.010 0.000 1.009 1186 S HN 0.187 8.501 8.310 0.007 0.000 0.479 1187 P HA 0.021 4.553 4.420 -0.051 -0.143 0.269 1187 P C -0.458 176.797 177.300 -0.076 0.000 1.215 1187 P CA -0.600 62.467 63.100 -0.055 0.000 0.780 1187 P CB 0.867 32.516 31.700 -0.085 0.000 0.898 1188 S N 1.245 116.891 115.700 -0.089 0.000 2.584 1188 S HA -0.114 4.318 4.470 -0.063 0.000 0.270 1188 S C 1.456 175.954 174.600 -0.170 0.000 1.346 1188 S CA 0.066 58.209 58.200 -0.095 0.000 1.018 1188 S CB 1.152 64.305 63.200 -0.079 0.000 0.899 1188 S HN 0.423 9.135 8.310 -0.083 -0.451 0.542 1189 E N 2.728 122.833 120.200 -0.158 0.000 2.118 1189 E HA -0.431 3.661 4.350 -0.430 0.000 0.195 1189 E C 1.731 178.190 176.600 -0.235 0.000 0.992 1189 E CA 3.868 60.121 56.400 -0.245 0.000 0.804 1189 E CB -0.218 29.416 29.700 -0.110 0.000 0.741 1189 E HN 0.725 9.029 8.360 -0.094 0.000 0.458 1190 N N -0.822 117.786 118.700 -0.154 0.000 2.120 1190 N HA -0.234 4.606 4.740 -0.130 -0.178 0.188 1190 N C 2.301 177.713 175.510 -0.164 0.000 1.024 1190 N CA 3.150 56.118 53.050 -0.136 0.000 0.852 1190 N CB -0.702 37.728 38.487 -0.095 0.000 1.003 1190 N HN 0.246 8.554 8.380 -0.120 0.001 0.424 1191 E N 0.405 120.503 120.200 -0.169 0.000 2.150 1191 E HA -0.264 4.001 4.350 -0.143 0.000 0.193 1191 E C 2.238 178.696 176.600 -0.237 0.000 0.985 1191 E CA 2.850 59.149 56.400 -0.169 0.000 0.814 1191 E CB -0.107 29.511 29.700 -0.137 0.000 0.752 1191 E HN 0.075 8.236 8.360 -0.155 0.106 0.466 1192 V N 0.059 119.761 119.914 -0.353 0.000 2.343 1192 V HA -0.448 3.398 4.120 -0.456 0.000 0.247 1192 V C 2.070 177.913 176.094 -0.418 0.000 1.051 1192 V CA 4.043 66.022 62.300 -0.536 0.000 1.036 1192 V CB -0.902 30.291 31.823 -1.050 0.000 0.654 1192 V HN 0.471 8.247 8.190 -0.355 0.201 0.451 1193 Q N -0.810 118.791 119.800 -0.331 0.000 2.084 1193 Q HA -0.331 3.881 4.340 -0.213 0.000 0.202 1193 Q C 2.826 178.714 176.000 -0.187 0.000 0.978 1193 Q CA 3.252 58.923 55.803 -0.221 0.000 0.844 1193 Q CB -0.287 28.354 28.738 -0.162 0.000 0.898 1193 Q HN -0.414 7.658 8.270 -0.330 0.000 0.426 1194 S N -0.686 114.907 115.700 -0.180 0.000 2.368 1194 S HA -0.285 4.104 4.470 -0.135 0.000 0.225 1194 S C 1.258 175.742 174.600 -0.193 0.000 1.030 1194 S CA 3.627 61.733 58.200 -0.157 0.000 0.999 1194 S CB -0.196 62.922 63.200 -0.137 0.000 0.844 1194 S HN -0.634 7.478 8.310 -0.187 0.086 0.459 1195 I N -0.519 119.923 120.570 -0.214 0.000 2.179 1195 I HA -0.427 3.596 4.170 -0.246 0.000 0.242 1195 I C 1.395 177.328 176.117 -0.306 0.000 1.088 1195 I CA 2.871 64.028 61.300 -0.240 0.000 1.357 1195 I CB 0.183 38.067 38.000 -0.193 0.000 1.051 1195 I HN -0.710 7.370 8.210 -0.216 0.000 0.409 1196 M N -3.746 115.703 119.600 -0.252 0.000 2.202 1196 M HA -0.341 4.002 4.480 -0.229 0.000 0.262 1196 M C 0.665 176.785 176.300 -0.299 0.000 1.063 1196 M CA 2.697 57.855 55.300 -0.235 0.000 1.097 1196 M CB 0.366 32.878 32.600 -0.147 0.000 1.382 1196 M HN -0.883 7.267 8.290 -0.233 0.000 0.413 1197 Q N -1.887 117.762 119.800 -0.253 0.000 2.274 1197 Q HA -0.012 4.265 4.340 -0.104 0.000 0.256 1197 Q C -1.231 174.619 176.000 -0.250 0.000 0.927 1197 Q CA -0.724 54.970 55.803 -0.182 0.000 0.939 1197 Q CB 1.323 30.001 28.738 -0.100 0.000 1.201 1197 Q HN -0.704 7.330 8.270 -0.220 0.104 0.426 1198 H N 0.000 119.038 119.070 -0.053 0.000 2.539 1198 H HA 0.000 4.503 4.556 -0.089 0.000 0.296 1198 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 1198 H CB 0.000 29.736 29.762 -0.043 0.000 1.292 1198 H HN 0.000 8.338 8.280 0.097 0.000 0.496