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 2bby_1_A DATA FIRST_RESID 175 DATA SEQUENCE RARADKQHVL DMLFSAFEKH QYYNLKDLVD ITKQPVVYLK EILKEIGVQN DATA SEQUENCE VKGIHKNTWE LKPEYRHYQ 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 175 R HA 0.000 4.347 4.340 0.011 0.000 0.000 175 R C 0.000 176.316 176.300 0.027 0.000 0.000 175 R CA 0.000 56.113 56.100 0.022 0.000 0.000 175 R CB 0.000 30.319 30.300 0.031 0.000 0.000 176 A N 0.750 123.597 122.820 0.045 0.000 2.255 176 A HA 0.090 4.399 4.320 -0.020 0.000 0.206 176 A C 1.236 178.901 177.584 0.135 0.000 1.193 176 A CA 0.503 52.565 52.037 0.042 0.000 0.794 176 A CB -0.432 18.587 19.000 0.032 0.000 0.794 176 A HN 0.278 8.462 8.150 0.056 0.000 0.481 177 R N -0.867 119.699 120.500 0.109 0.000 2.235 177 R HA -0.245 4.189 4.340 0.157 0.000 0.213 177 R C 1.129 177.487 176.300 0.098 0.000 1.059 177 R CA 2.359 58.526 56.100 0.112 0.000 0.997 177 R CB -0.170 30.168 30.300 0.063 0.000 0.884 177 R HN 0.184 8.383 8.270 0.075 0.115 0.462 178 A N -0.320 122.542 122.820 0.069 0.000 1.877 178 A HA -0.284 4.064 4.320 0.046 0.000 0.216 178 A C 1.594 179.246 177.584 0.112 0.000 1.186 178 A CA 3.591 55.663 52.037 0.058 0.000 0.620 178 A CB -1.135 17.878 19.000 0.021 0.000 0.822 178 A HN -0.513 7.629 8.150 0.054 0.040 0.443 179 D N -1.843 118.626 120.400 0.114 0.000 2.117 179 D HA -0.326 4.433 4.640 0.199 0.000 0.197 179 D C 2.168 178.611 176.300 0.239 0.000 0.987 179 D CA 3.352 57.447 54.000 0.159 0.000 0.829 179 D CB -0.687 40.116 40.800 0.005 0.000 0.961 179 D HN -0.330 8.082 8.370 0.071 0.000 0.460 180 K N 0.414 120.982 120.400 0.281 0.000 2.001 180 K HA -0.499 3.941 4.320 0.200 0.000 0.214 180 K C 2.058 178.736 176.600 0.129 0.000 1.050 180 K CA 3.474 59.880 56.287 0.198 0.000 0.934 180 K CB -0.008 32.572 32.500 0.133 0.000 0.718 180 K HN -0.685 7.662 8.250 0.293 0.079 0.443 181 Q N -2.239 117.628 119.800 0.111 0.000 2.084 181 Q HA -0.322 4.052 4.340 0.057 0.000 0.202 181 Q C 2.702 178.801 176.000 0.165 0.000 0.978 181 Q CA 2.875 58.730 55.803 0.087 0.000 0.844 181 Q CB -0.283 28.476 28.738 0.034 0.000 0.898 181 Q HN -0.315 8.019 8.270 0.106 0.000 0.426 182 H N 0.414 119.519 119.070 0.060 0.000 2.389 182 H HA -0.152 4.584 4.556 0.063 -0.142 0.299 182 H C 2.335 177.711 175.328 0.080 0.000 1.081 182 H CA 2.236 58.322 56.048 0.063 0.000 1.345 182 H CB -0.166 29.622 29.762 0.042 0.000 1.393 182 H HN -0.328 8.100 8.280 0.246 0.000 0.520 183 V N 0.514 120.451 119.914 0.039 0.000 2.427 183 V HA -0.440 3.577 4.120 -0.171 0.000 0.248 183 V C 1.715 177.808 176.094 -0.001 0.000 1.051 183 V CA 4.106 66.382 62.300 -0.040 0.000 1.048 183 V CB -0.489 31.376 31.823 0.068 0.000 0.666 183 V HN 0.691 8.745 8.190 0.147 0.224 0.456 184 L N -0.183 121.087 121.223 0.078 0.000 2.042 184 L HA -0.522 3.825 4.340 0.011 0.000 0.210 184 L C 1.764 178.800 176.870 0.277 0.000 1.076 184 L CA 3.573 58.493 54.840 0.134 0.000 0.749 184 L CB -1.060 41.156 42.059 0.261 0.000 0.893 184 L HN 0.016 8.307 8.230 0.101 0.000 0.432 185 D N -1.752 118.811 120.400 0.271 0.000 2.123 185 D HA -0.357 4.538 4.640 0.425 0.000 0.196 185 D C 2.224 178.620 176.300 0.161 0.000 0.992 185 D CA 3.511 57.678 54.000 0.279 0.000 0.833 185 D CB -0.546 40.375 40.800 0.200 0.000 0.954 185 D HN -0.552 7.940 8.370 0.210 0.004 0.455 186 M N -1.487 118.119 119.600 0.011 0.000 2.175 186 M HA -0.204 4.248 4.480 -0.046 0.000 0.264 186 M C 2.779 179.036 176.300 -0.071 0.000 1.063 186 M CA 2.446 57.709 55.300 -0.062 0.000 1.119 186 M CB -0.514 31.999 32.600 -0.145 0.000 1.377 186 M HN -0.879 7.290 8.290 -0.042 0.097 0.415 187 L N -0.473 120.715 121.223 -0.058 0.000 2.027 187 L HA -0.421 3.784 4.340 -0.224 0.000 0.206 187 L C 2.068 178.933 176.870 -0.009 0.000 1.074 187 L CA 3.125 57.909 54.840 -0.094 0.000 0.745 187 L CB -0.821 41.189 42.059 -0.081 0.000 0.898 187 L HN -0.047 8.055 8.230 -0.025 0.113 0.433 188 F N -1.106 118.905 119.950 0.100 0.000 2.126 188 F HA -0.522 4.098 4.527 0.156 0.000 0.299 188 F C 2.430 178.253 175.800 0.039 0.000 1.096 188 F CA 4.343 62.399 58.000 0.094 0.000 1.255 188 F CB -0.692 38.335 39.000 0.046 0.000 0.997 188 F HN 0.500 8.876 8.300 0.128 0.000 0.479 189 S N -0.733 115.067 115.700 0.166 0.000 2.356 189 S HA -0.391 4.127 4.470 0.080 0.000 0.223 189 S C 2.133 176.705 174.600 -0.047 0.000 1.032 189 S CA 2.999 61.231 58.200 0.055 0.000 1.005 189 S CB 0.055 63.268 63.200 0.021 0.000 0.867 189 S HN -0.194 8.223 8.310 0.180 0.000 0.449 190 A N 1.981 124.672 122.820 -0.214 0.000 1.873 190 A HA -0.227 3.902 4.320 -0.319 0.000 0.215 190 A C 2.000 179.229 177.584 -0.590 0.000 1.186 190 A CA 2.612 54.307 52.037 -0.569 0.000 0.616 190 A CB -0.438 17.918 19.000 -1.074 0.000 0.823 190 A HN -0.051 7.915 8.150 -0.191 0.069 0.442 191 F N -3.048 116.718 119.950 -0.307 0.000 2.451 191 F HA 0.043 4.863 4.527 0.160 -0.197 0.299 191 F C 1.830 177.666 175.800 0.060 0.000 1.101 191 F CA 2.992 60.966 58.000 -0.044 0.000 1.436 191 F CB -0.013 38.915 39.000 -0.120 0.000 1.074 191 F HN 0.622 8.652 8.300 -0.241 0.126 0.553 192 E N -1.338 118.965 120.200 0.171 0.000 2.204 192 E HA -0.245 4.188 4.350 0.139 0.000 0.194 192 E C 1.129 177.760 176.600 0.052 0.000 0.989 192 E CA 2.248 58.720 56.400 0.119 0.000 0.824 192 E CB -0.006 29.745 29.700 0.086 0.000 0.756 192 E HN -0.010 8.166 8.360 0.111 0.251 0.477 193 K N -4.031 116.386 120.400 0.028 0.000 2.262 193 K HA 0.003 4.203 4.320 -0.200 0.000 0.200 193 K C 0.004 176.340 176.600 -0.440 0.000 1.049 193 K CA 0.612 56.791 56.287 -0.181 0.000 0.979 193 K CB 1.069 33.494 32.500 -0.126 0.000 0.773 193 K HN -0.670 7.490 8.250 0.068 0.131 0.474 194 H N -2.689 116.548 119.070 0.279 0.000 3.079 194 H HA 0.178 4.817 4.556 0.138 0.000 0.356 194 H C -1.317 174.200 175.328 0.315 0.000 1.221 194 H CA -0.791 55.377 56.048 0.200 0.000 1.185 194 H CB 3.311 33.052 29.762 -0.035 0.000 1.882 194 H HN -0.765 7.631 8.280 0.353 0.095 0.543 195 Q N 0.878 120.876 119.800 0.329 0.000 2.297 195 Q HA -0.183 4.313 4.340 0.260 0.000 0.204 195 Q C -1.809 174.232 176.000 0.068 0.000 0.962 195 Q CA 1.218 57.098 55.803 0.129 0.000 0.879 195 Q CB 0.605 29.243 28.738 -0.165 0.000 0.947 195 Q HN 0.280 8.739 8.270 0.314 0.000 0.462 196 Y N -5.312 115.198 120.300 0.349 0.000 2.468 196 Y HA 0.268 5.251 4.550 0.492 -0.137 0.342 196 Y C -1.149 174.786 175.900 0.058 0.000 1.021 196 Y CA -1.105 57.168 58.100 0.289 0.000 1.079 196 Y CB 2.949 41.461 38.460 0.086 0.000 1.226 196 Y HN -0.814 7.638 8.280 0.339 0.032 0.460 197 Y N -1.624 118.847 120.300 0.284 0.000 2.441 197 Y HA 0.101 4.682 4.550 0.052 0.000 0.334 197 Y C -1.481 174.565 175.900 0.243 0.000 1.061 197 Y CA -0.940 57.208 58.100 0.079 0.000 1.032 197 Y CB 4.254 42.545 38.460 -0.281 0.000 1.266 197 Y HN -0.201 8.471 8.280 0.654 0.000 0.441 198 N N 1.878 120.747 118.700 0.282 0.000 2.434 198 N HA 0.126 5.254 4.740 0.503 -0.087 0.266 198 N C 0.793 176.464 175.510 0.270 0.000 1.223 198 N CA -1.636 51.612 53.050 0.329 0.000 0.972 198 N CB 1.481 40.075 38.487 0.179 0.000 1.207 198 N HN -0.005 8.464 8.380 0.149 0.000 0.525 199 L N -0.237 121.142 121.223 0.261 0.000 2.042 199 L HA -0.397 3.907 4.340 -0.060 0.000 0.210 199 L C 1.907 178.811 176.870 0.057 0.000 1.076 199 L CA 4.033 58.919 54.840 0.077 0.000 0.749 199 L CB -0.371 41.751 42.059 0.105 0.000 0.893 199 L HN 0.426 8.881 8.230 0.375 0.000 0.432 200 K N -2.210 118.238 120.400 0.081 0.000 2.097 200 K HA -0.436 3.908 4.320 0.040 0.000 0.206 200 K C 1.889 178.522 176.600 0.054 0.000 1.049 200 K CA 3.482 59.801 56.287 0.055 0.000 0.933 200 K CB -0.706 31.825 32.500 0.052 0.000 0.717 200 K HN -0.150 8.166 8.250 0.109 0.000 0.442 201 D N -0.169 120.281 120.400 0.083 0.000 2.144 201 D HA -0.197 4.492 4.640 0.081 0.000 0.200 201 D C 2.498 178.852 176.300 0.089 0.000 0.978 201 D CA 2.973 57.039 54.000 0.110 0.000 0.833 201 D CB -0.222 40.685 40.800 0.179 0.000 0.961 201 D HN -0.064 8.724 8.370 0.101 -0.358 0.470 202 L N -1.788 119.468 121.223 0.055 0.000 2.083 202 L HA -0.317 3.969 4.340 -0.090 0.000 0.209 202 L C 2.099 178.945 176.870 -0.041 0.000 1.083 202 L CA 3.007 57.821 54.840 -0.043 0.000 0.752 202 L CB -0.152 41.851 42.059 -0.093 0.000 0.899 202 L HN -0.366 7.911 8.230 0.079 0.000 0.433 203 V N -3.908 115.994 119.914 -0.019 0.000 2.358 203 V HA -0.324 3.977 4.120 -0.024 -0.196 0.246 203 V C 1.564 177.653 176.094 -0.009 0.000 1.047 203 V CA 2.543 64.834 62.300 -0.015 0.000 1.035 203 V CB -0.585 31.236 31.823 -0.005 0.000 0.658 203 V HN -0.387 7.800 8.190 -0.005 0.000 0.452 204 D N -0.411 119.991 120.400 0.004 0.000 2.123 204 D HA -0.273 4.371 4.640 0.006 0.000 0.196 204 D C 2.401 178.698 176.300 -0.004 0.000 0.992 204 D CA 2.919 56.923 54.000 0.007 0.000 0.833 204 D CB 0.184 40.997 40.800 0.022 0.000 0.954 204 D HN -0.755 7.623 8.370 0.014 0.000 0.455 205 I N -4.934 115.626 120.570 -0.017 0.000 2.394 205 I HA -0.245 3.909 4.170 -0.028 0.000 0.251 205 I C -0.098 175.990 176.117 -0.047 0.000 1.136 205 I CA 1.894 63.170 61.300 -0.041 0.000 1.425 205 I CB 0.587 38.536 38.000 -0.085 0.000 1.079 205 I HN -0.710 7.411 8.210 -0.013 0.082 0.425 206 T N -3.492 111.037 114.554 -0.043 0.000 3.170 206 T HA 0.198 4.526 4.350 -0.038 0.000 0.315 206 T C -0.525 174.161 174.700 -0.024 0.000 0.967 206 T CA -1.433 60.643 62.100 -0.039 0.000 1.024 206 T CB 1.392 70.230 68.868 -0.050 0.000 1.018 206 T HN -0.427 7.649 8.240 -0.039 0.141 0.449 207 K N 4.949 125.338 120.400 -0.018 0.000 2.743 207 K HA -0.052 4.263 4.320 -0.010 0.000 0.219 207 K C -0.331 176.259 176.600 -0.016 0.000 1.003 207 K CA 0.271 56.550 56.287 -0.013 0.000 1.156 207 K CB -1.470 31.024 32.500 -0.010 0.000 0.932 207 K HN 0.282 8.521 8.250 -0.018 0.000 0.490 208 Q N -0.215 119.576 119.800 -0.015 0.000 2.306 208 Q HA 0.137 4.451 4.340 -0.043 0.000 0.241 208 Q C -2.345 173.660 176.000 0.009 0.000 0.948 208 Q CA -2.057 53.734 55.803 -0.019 0.000 0.886 208 Q CB -0.154 28.579 28.738 -0.009 0.000 1.227 208 Q HN -0.756 7.356 8.270 -0.014 0.149 0.457 209 P HA -0.089 4.342 4.420 0.018 0.000 0.260 209 P C 0.073 177.411 177.300 0.063 0.000 1.172 209 P CA 0.051 63.173 63.100 0.036 0.000 0.760 209 P CB 0.352 32.077 31.700 0.041 0.000 0.773 210 V N 4.782 124.711 119.914 0.024 0.000 2.332 210 V HA -0.402 3.698 4.120 -0.034 0.000 0.248 210 V C 1.232 177.320 176.094 -0.011 0.000 1.055 210 V CA 3.477 65.771 62.300 -0.011 0.000 1.038 210 V CB -0.685 31.128 31.823 -0.017 0.000 0.651 210 V HN 0.159 8.359 8.190 0.017 0.000 0.450 211 V N -2.525 117.402 119.914 0.022 0.000 2.453 211 V HA -0.370 3.749 4.120 -0.003 0.000 0.252 211 V C 1.495 177.608 176.094 0.032 0.000 1.068 211 V CA 3.576 65.890 62.300 0.023 0.000 1.070 211 V CB -1.751 30.099 31.823 0.045 0.000 0.664 211 V HN -0.089 8.119 8.190 0.030 0.000 0.461 212 Y N 1.510 121.781 120.300 -0.048 0.000 2.220 212 Y HA -0.155 4.544 4.550 -0.034 -0.170 0.291 212 Y C 1.793 177.649 175.900 -0.073 0.000 1.129 212 Y CA 3.407 61.479 58.100 -0.046 0.000 1.161 212 Y CB 0.394 38.833 38.460 -0.036 0.000 0.997 212 Y HN -0.705 7.552 8.280 0.179 0.131 0.522 213 L N -1.479 119.722 121.223 -0.037 0.000 2.056 213 L HA -0.552 3.677 4.340 -0.186 0.000 0.207 213 L C 2.119 178.809 176.870 -0.300 0.000 1.078 213 L CA 3.275 58.012 54.840 -0.171 0.000 0.749 213 L CB -0.347 41.634 42.059 -0.130 0.000 0.901 213 L HN -0.160 8.039 8.230 0.081 0.079 0.433 214 K N -1.089 119.142 120.400 -0.282 0.000 2.103 214 K HA -0.424 3.526 4.320 -0.616 0.000 0.207 214 K C 2.466 178.928 176.600 -0.230 0.000 1.048 214 K CA 3.962 60.040 56.287 -0.347 0.000 0.930 214 K CB -0.376 32.005 32.500 -0.197 0.000 0.716 214 K HN 0.777 8.786 8.250 -0.194 0.125 0.444 215 E N -0.454 119.626 120.200 -0.200 0.000 2.077 215 E HA -0.312 3.987 4.350 -0.086 0.000 0.193 215 E C 2.555 179.045 176.600 -0.183 0.000 0.989 215 E CA 2.930 59.232 56.400 -0.163 0.000 0.800 215 E CB -0.219 29.365 29.700 -0.193 0.000 0.746 215 E HN -0.627 7.602 8.360 -0.206 0.007 0.452 216 I N -0.294 120.107 120.570 -0.281 0.000 2.252 216 I HA -0.460 3.606 4.170 -0.173 0.000 0.245 216 I C 1.695 177.737 176.117 -0.126 0.000 1.102 216 I CA 4.235 65.406 61.300 -0.214 0.000 1.385 216 I CB -0.010 37.831 38.000 -0.265 0.000 1.064 216 I HN -0.745 7.238 8.210 -0.379 0.000 0.414 217 L N -1.721 119.400 121.223 -0.171 0.000 2.141 217 L HA -0.394 3.969 4.340 -0.024 -0.038 0.209 217 L C 2.513 179.443 176.870 0.101 0.000 1.094 217 L CA 2.832 57.621 54.840 -0.085 0.000 0.763 217 L CB -0.557 41.254 42.059 -0.413 0.000 0.908 217 L HN 0.125 8.130 8.230 -0.258 0.071 0.437 218 K N -0.514 119.920 120.400 0.058 0.000 2.097 218 K HA -0.374 4.113 4.320 0.277 0.000 0.206 218 K C 1.573 178.241 176.600 0.113 0.000 1.049 218 K CA 3.268 59.643 56.287 0.147 0.000 0.933 218 K CB -0.110 32.438 32.500 0.079 0.000 0.717 218 K HN 0.427 8.416 8.250 -0.059 0.226 0.442 219 E N -3.381 116.861 120.200 0.070 0.000 2.033 219 E HA -0.158 4.244 4.350 0.087 0.000 0.189 219 E C 2.391 179.096 176.600 0.176 0.000 0.979 219 E CA 2.519 58.977 56.400 0.097 0.000 0.802 219 E CB 0.820 30.562 29.700 0.071 0.000 0.763 219 E HN -0.639 7.729 8.360 0.026 0.007 0.449 220 I N -9.390 111.260 120.570 0.132 0.000 3.854 220 I HA 0.522 4.826 4.170 0.223 0.000 0.312 220 I C 0.243 176.386 176.117 0.043 0.000 1.273 220 I CA 0.051 61.412 61.300 0.102 0.000 1.298 220 I CB 1.314 39.303 38.000 -0.019 0.000 1.071 220 I HN -0.581 7.673 8.210 0.073 0.000 0.428 221 G N -0.372 108.483 108.800 0.091 0.000 2.563 221 G HA2 0.069 4.253 3.960 0.059 0.000 0.283 221 G HA3 0.069 4.165 3.960 0.290 0.038 0.283 221 G C -1.648 173.401 174.900 0.248 0.000 1.309 221 G CA -0.674 44.534 45.100 0.180 0.000 1.022 221 G HN -0.302 7.936 8.290 0.094 0.108 0.501 222 V N -5.014 115.078 119.914 0.297 0.000 3.202 222 V HA 0.111 4.263 4.120 0.053 0.000 0.306 222 V C -2.106 173.811 176.094 -0.295 0.000 1.283 222 V CA -1.493 60.839 62.300 0.054 0.000 1.065 222 V CB 4.394 36.222 31.823 0.008 0.000 1.079 222 V HN -0.640 7.810 8.190 0.434 0.000 0.448 223 Q N 0.446 119.953 119.800 -0.488 0.000 2.423 223 Q HA 0.801 4.594 4.340 -1.264 -0.211 0.278 223 Q C -1.155 174.602 176.000 -0.405 0.000 1.097 223 Q CA -2.197 53.095 55.803 -0.852 0.000 0.809 223 Q CB 3.883 32.040 28.738 -0.968 0.000 1.391 223 Q HN 0.173 8.272 8.270 -0.286 0.000 0.428 224 N N 4.171 122.659 118.700 -0.354 0.000 2.455 224 N HA 0.281 4.923 4.740 -0.162 0.000 0.285 224 N C -1.895 173.515 175.510 -0.166 0.000 1.080 224 N CA -0.012 52.927 53.050 -0.186 0.000 0.932 224 N CB 3.537 41.966 38.487 -0.096 0.000 1.610 224 N HN 0.003 8.102 8.380 -0.468 0.000 0.493 225 V N -2.982 116.849 119.914 -0.139 0.000 2.472 225 V HA 0.268 4.495 4.120 -0.081 -0.156 0.290 225 V C -0.683 175.370 176.094 -0.069 0.000 1.037 225 V CA -1.799 60.437 62.300 -0.106 0.000 0.908 225 V CB 1.165 32.889 31.823 -0.165 0.000 0.985 225 V HN 0.049 8.158 8.190 -0.136 0.000 0.454 226 K N 5.988 126.375 120.400 -0.021 0.000 2.082 226 K HA 0.229 4.528 4.320 -0.035 0.000 0.242 226 K C 1.366 177.994 176.600 0.048 0.000 1.070 226 K CA -1.623 54.652 56.287 -0.020 0.000 0.892 226 K CB 2.056 34.510 32.500 -0.076 0.000 1.417 226 K HN -0.448 7.812 8.250 0.006 -0.006 0.541 227 G N 1.531 110.334 108.800 0.006 0.000 2.839 227 G HA2 -0.235 3.733 3.960 0.014 0.000 0.221 227 G HA3 -0.235 3.712 3.960 -0.022 0.000 0.221 227 G C 0.986 175.891 174.900 0.009 0.000 1.271 227 G CA 2.322 47.426 45.100 0.006 0.000 0.789 227 G HN 0.171 8.445 8.290 -0.027 0.000 0.659 228 I N -3.231 117.317 120.570 -0.036 0.000 3.784 228 I HA -0.046 3.976 4.170 -0.246 0.000 0.314 228 I C -1.070 175.021 176.117 -0.043 0.000 1.401 228 I CA -0.639 60.586 61.300 -0.124 0.000 1.254 228 I CB -1.823 36.117 38.000 -0.100 0.000 1.165 228 I HN -0.403 7.785 8.210 -0.035 0.000 0.420 229 H N -1.131 117.916 119.070 -0.039 0.000 2.692 229 H HA -0.381 4.238 4.556 -0.047 -0.092 0.316 229 H C -1.411 173.893 175.328 -0.040 0.000 1.176 229 H CA -0.052 55.973 56.048 -0.039 0.000 1.142 229 H CB -2.622 27.126 29.762 -0.025 0.000 1.475 229 H HN 0.373 8.616 8.280 0.283 0.207 0.423 230 K N -1.082 119.354 120.400 0.060 0.000 2.419 230 K HA -0.247 4.086 4.320 0.021 0.000 0.282 230 K C 0.013 176.614 176.600 0.002 0.000 1.056 230 K CA 0.430 56.722 56.287 0.009 0.000 1.035 230 K CB -0.076 32.397 32.500 -0.044 0.000 0.921 230 K HN -0.228 8.084 8.250 0.046 -0.034 0.472 231 N N 6.353 125.076 118.700 0.039 0.000 2.420 231 N HA 0.030 4.752 4.740 -0.029 0.000 0.262 231 N C -0.635 174.924 175.510 0.081 0.000 1.144 231 N CA 0.135 53.213 53.050 0.047 0.000 0.952 231 N CB 0.241 38.815 38.487 0.145 0.000 1.081 231 N HN 0.170 8.584 8.380 0.057 0.000 0.480 232 T N -0.960 113.581 114.554 -0.021 0.000 2.906 232 T HA 0.361 5.025 4.350 0.304 -0.131 0.295 232 T C -2.149 172.558 174.700 0.010 0.000 1.075 232 T CA -1.321 60.865 62.100 0.144 0.000 1.005 232 T CB 2.714 71.668 68.868 0.142 0.000 1.136 232 T HN -0.324 7.820 8.240 -0.159 0.000 0.498 233 W N -1.837 119.653 121.300 0.317 0.000 3.032 233 W HA 0.497 5.508 4.660 0.205 -0.228 0.335 233 W C -1.318 175.425 176.519 0.373 0.000 1.154 233 W CA -1.076 56.444 57.345 0.292 0.000 1.204 233 W CB 4.566 34.186 29.460 0.267 0.000 1.416 233 W HN 0.116 8.606 8.180 0.657 0.084 0.521 234 E N -1.121 119.280 120.200 0.336 0.000 2.292 234 E HA 0.431 4.632 4.350 -0.249 0.000 0.272 234 E C -1.095 175.318 176.600 -0.311 0.000 0.881 234 E CA -1.581 54.762 56.400 -0.096 0.000 0.754 234 E CB 4.472 34.099 29.700 -0.123 0.000 1.201 234 E HN -0.124 8.496 8.360 0.310 -0.075 0.425 235 L N 3.040 123.790 121.223 -0.788 0.000 2.530 235 L HA -0.119 4.095 4.340 -0.358 -0.089 0.273 235 L C 0.310 176.976 176.870 -0.340 0.000 1.141 235 L CA 0.145 54.656 54.840 -0.549 0.000 0.905 235 L CB -0.148 41.448 42.059 -0.771 0.000 1.202 235 L HN 0.432 7.777 8.230 -1.476 0.000 0.473 236 K N 6.907 127.188 120.400 -0.199 0.000 2.395 236 K HA 0.046 4.295 4.320 -0.118 0.000 0.283 236 K C -0.930 175.528 176.600 -0.237 0.000 1.068 236 K CA -1.048 55.155 56.287 -0.140 0.000 1.039 236 K CB 0.858 33.354 32.500 -0.007 0.000 0.924 236 K HN 1.091 9.127 8.250 -0.138 0.132 0.468 237 P HA 0.101 4.369 4.420 -0.253 0.000 0.257 237 P C 1.225 178.416 177.300 -0.182 0.000 1.281 237 P CA -0.134 62.843 63.100 -0.206 0.000 0.826 237 P CB 0.246 31.862 31.700 -0.141 0.000 1.237 238 E N 0.889 121.020 120.200 -0.115 0.000 2.118 238 E HA -0.279 4.066 4.350 -0.009 0.000 0.195 238 E C 0.232 176.849 176.600 0.029 0.000 0.992 238 E CA 2.756 59.163 56.400 0.011 0.000 0.804 238 E CB -0.246 29.542 29.700 0.146 0.000 0.741 238 E HN 0.636 8.844 8.360 -0.103 0.090 0.458 239 Y N -9.107 111.125 120.300 -0.113 0.000 2.721 239 Y HA 0.229 4.560 4.550 -0.365 0.000 0.251 239 Y C -1.617 174.098 175.900 -0.308 0.000 1.136 239 Y CA -2.913 55.045 58.100 -0.237 0.000 1.142 239 Y CB -0.762 37.667 38.460 -0.051 0.000 1.212 239 Y HN -0.521 7.469 8.280 -0.467 0.010 0.565 240 R N 2.698 122.889 120.500 -0.515 0.000 2.609 240 R HA -0.091 4.115 4.340 -0.225 0.000 0.271 240 R C -0.167 176.024 176.300 -0.181 0.000 1.403 240 R CA 0.055 55.982 56.100 -0.288 0.000 1.138 240 R CB -1.342 28.851 30.300 -0.177 0.000 1.142 240 R HN -0.356 7.649 8.270 -0.441 0.000 0.559 241 H N 1.965 121.080 119.070 0.074 0.000 2.457 241 H HA -0.220 4.364 4.556 0.048 0.000 0.294 241 H C -0.421 174.962 175.328 0.091 0.000 1.064 241 H CA 1.574 57.670 56.048 0.080 0.000 1.330 241 H CB 0.171 29.999 29.762 0.109 0.000 1.395 241 H HN -0.193 8.158 8.280 0.118 0.000 0.541 242 Y N 1.296 121.659 120.300 0.105 0.000 2.346 242 Y HA -0.151 4.421 4.550 0.037 0.000 0.330 242 Y C -1.220 174.656 175.900 -0.039 0.000 1.178 242 Y CA 0.063 58.185 58.100 0.036 0.000 1.331 242 Y CB 0.409 38.898 38.460 0.049 0.000 1.253 242 Y HN -0.382 8.075 8.280 0.345 0.030 0.529 243 Q N 0.000 119.234 119.800 -0.944 0.000 2.315 243 Q HA 0.000 3.873 4.340 -0.778 0.000 0.214 243 Q CA 0.000 55.299 55.803 -0.840 0.000 1.022 243 Q CB 0.000 28.507 28.738 -0.385 0.000 1.108 243 Q HN 0.000 7.802 8.270 -0.780 0.000 0.481