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 2b9s_1_B DATA FIRST_RESID 211 DATA SEQUENCE KAVSLGTSKI NYIDPRIICS WAKAQDVPIN KIFSATIQKK FPWAMNAENF DATA SEQUENCE DF 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 211 K HA 0.000 nan 4.320 nan 0.000 0.191 211 K C 0.000 176.599 176.600 -0.002 0.000 0.988 211 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 211 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 212 A N 1.856 124.675 122.820 -0.001 0.000 2.299 212 A HA 0.706 5.026 4.320 0.000 0.000 0.332 212 A C -0.195 177.387 177.584 -0.003 0.000 1.131 212 A CA -0.637 51.399 52.037 -0.002 0.000 0.844 212 A CB 1.001 20.000 19.000 -0.001 0.000 1.251 212 A HN 0.320 nan 8.150 nan 0.000 0.486 213 V N 1.125 121.035 119.914 -0.006 0.000 2.673 213 V HA 0.277 4.397 4.120 0.000 0.000 0.303 213 V C 0.859 176.952 176.094 -0.003 0.000 1.046 213 V CA 0.384 62.679 62.300 -0.008 0.000 1.126 213 V CB 1.129 32.944 31.823 -0.014 0.000 0.934 213 V HN 0.805 nan 8.190 nan 0.000 0.487 214 S N 3.492 119.191 115.700 -0.000 0.000 2.498 214 S HA 0.536 5.006 4.470 0.000 0.000 0.317 214 S C 0.274 174.881 174.600 0.013 0.000 1.090 214 S CA -0.664 57.542 58.200 0.009 0.000 1.089 214 S CB 1.049 64.258 63.200 0.015 0.000 0.997 214 S HN 0.534 nan 8.310 nan 0.000 0.470 215 L N 5.064 126.298 121.223 0.018 0.000 2.477 215 L HA 0.343 4.684 4.340 0.000 0.000 0.220 215 L C 2.368 179.267 176.870 0.049 0.000 1.106 215 L CA 1.161 56.014 54.840 0.022 0.000 0.851 215 L CB -0.710 41.356 42.059 0.011 0.000 0.994 215 L HN 0.826 nan 8.230 nan 0.000 0.462 216 G N -0.857 107.976 108.800 0.055 0.000 2.433 216 G HA2 -0.242 3.718 3.960 0.000 0.000 0.216 216 G HA3 -0.242 3.718 3.960 0.000 0.000 0.216 216 G C 1.500 176.457 174.900 0.096 0.000 1.186 216 G CA 1.344 46.488 45.100 0.074 0.000 0.779 216 G HN 0.340 nan 8.290 nan 0.000 0.543 217 T N 1.751 116.363 114.554 0.097 0.000 2.665 217 T HA -0.230 4.120 4.350 0.000 0.000 0.268 217 T C 2.861 177.704 174.700 0.238 0.000 1.035 217 T CA 2.240 64.428 62.100 0.146 0.000 1.151 217 T CB -0.536 68.418 68.868 0.144 0.000 0.862 217 T HN 0.539 nan 8.240 nan 0.000 0.438 218 S N 1.705 117.527 115.700 0.203 0.000 2.368 218 S HA -0.046 4.424 4.470 0.000 0.000 0.224 218 S C 2.362 177.085 174.600 0.204 0.000 1.029 218 S CA 1.381 59.726 58.200 0.242 0.000 0.988 218 S CB -0.694 62.557 63.200 0.085 0.000 0.838 218 S HN 0.663 nan 8.310 nan 0.000 0.462 219 K N 1.624 122.121 120.400 0.162 0.000 2.057 219 K HA 0.248 4.569 4.320 0.000 0.000 0.206 219 K C 2.034 178.764 176.600 0.217 0.000 1.050 219 K CA 1.442 57.847 56.287 0.196 0.000 0.935 219 K CB -1.287 31.358 32.500 0.241 0.000 0.715 219 K HN 0.630 nan 8.250 nan 0.000 0.439 220 I N 0.915 121.590 120.570 0.175 0.000 2.315 220 I HA -0.209 3.961 4.170 0.000 0.000 0.248 220 I C 1.581 177.786 176.117 0.148 0.000 1.117 220 I CA 1.241 62.621 61.300 0.133 0.000 1.404 220 I CB 0.049 38.080 38.000 0.051 0.000 1.071 220 I HN 0.435 nan 8.210 nan 0.000 0.419 221 N N -1.846 116.907 118.700 0.087 0.000 2.325 221 N HA 0.074 4.814 4.740 0.000 0.000 0.220 221 N C 1.234 176.607 175.510 -0.227 0.000 1.176 221 N CA 0.393 53.373 53.050 -0.116 0.000 0.861 221 N CB 0.702 38.978 38.487 -0.351 0.000 1.230 221 N HN 0.278 nan 8.380 nan 0.000 0.479 222 Y N 1.002 121.347 120.300 0.076 0.000 2.581 222 Y HA 0.428 4.978 4.550 0.000 0.000 0.271 222 Y C 0.755 176.654 175.900 -0.002 0.000 1.100 222 Y CA -0.186 57.938 58.100 0.040 0.000 1.281 222 Y CB 1.059 39.530 38.460 0.018 0.000 1.237 222 Y HN -0.211 nan 8.280 nan 0.000 0.514 223 I N 1.223 121.862 120.570 0.115 0.000 2.365 223 I HA 0.044 4.214 4.170 0.000 0.000 0.291 223 I C -0.141 175.938 176.117 -0.064 0.000 1.004 223 I CA -0.612 60.678 61.300 -0.016 0.000 1.311 223 I CB 0.538 38.522 38.000 -0.026 0.000 1.401 223 I HN 0.025 nan 8.210 nan 0.000 0.491 224 D N 9.415 129.770 120.400 -0.074 0.000 2.472 224 D HA -0.010 4.630 4.640 0.000 0.000 0.248 224 D C -1.405 174.780 176.300 -0.191 0.000 1.174 224 D CA -1.313 52.685 54.000 -0.004 0.000 0.883 224 D CB 1.284 42.244 40.800 0.266 0.000 1.149 224 D HN 0.288 nan 8.370 nan 0.000 0.488 225 P HA -0.077 nan 4.420 nan 0.000 0.226 225 P C 1.034 178.108 177.300 -0.376 0.000 1.153 225 P CA 0.648 63.401 63.100 -0.578 0.000 0.777 225 P CB 0.311 31.095 31.700 -1.526 0.000 0.794 226 R N -0.443 119.771 120.500 -0.477 0.000 2.148 226 R HA 0.019 4.359 4.340 0.000 0.000 0.227 226 R C 2.411 178.510 176.300 -0.334 0.000 1.103 226 R CA 0.859 56.602 56.100 -0.595 0.000 0.983 226 R CB -0.678 28.858 30.300 -1.274 0.000 0.874 226 R HN 0.268 nan 8.270 nan 0.000 0.451 227 I N 0.446 120.962 120.570 -0.090 0.000 2.202 227 I HA -0.266 3.904 4.170 0.000 0.000 0.242 227 I C 2.202 178.356 176.117 0.062 0.000 1.091 227 I CA 1.374 62.756 61.300 0.137 0.000 1.368 227 I CB -0.251 37.806 38.000 0.095 0.000 1.058 227 I HN 0.082 nan 8.210 nan 0.000 0.410 228 I N 0.305 120.855 120.570 -0.034 0.000 2.142 228 I HA -0.335 3.835 4.170 0.000 0.000 0.240 228 I C 2.722 178.837 176.117 -0.003 0.000 1.078 228 I CA 1.367 62.627 61.300 -0.067 0.000 1.343 228 I CB -0.409 37.476 38.000 -0.192 0.000 1.046 228 I HN 0.368 nan 8.210 nan 0.000 0.405 229 C N -0.313 118.960 119.300 -0.045 0.000 2.413 229 C HA -0.165 4.295 4.460 0.000 0.000 0.276 229 C C 3.241 178.249 174.990 0.030 0.000 1.248 229 C CA 1.167 60.170 59.018 -0.025 0.000 1.742 229 C CB -0.973 26.733 27.740 -0.056 0.000 2.017 229 C HN 0.491 nan 8.230 nan 0.000 0.481 230 S N -0.974 114.768 115.700 0.070 0.000 2.359 230 S HA -0.264 4.206 4.470 0.000 0.000 0.223 230 S C 1.474 176.160 174.600 0.144 0.000 1.039 230 S CA 1.892 60.169 58.200 0.130 0.000 1.042 230 S CB -0.419 62.920 63.200 0.230 0.000 0.915 230 S HN 0.825 nan 8.310 nan 0.000 0.439 231 W N 1.821 123.117 121.300 -0.006 0.000 2.388 231 W HA -0.002 4.658 4.660 0.000 0.000 0.294 231 W C 2.244 178.737 176.519 -0.042 0.000 1.212 231 W CA 1.100 58.434 57.345 -0.018 0.000 1.271 231 W CB -0.496 28.950 29.460 -0.024 0.000 1.126 231 W HN 0.267 nan 8.180 nan 0.000 0.535 232 A N 0.839 123.752 122.820 0.154 0.000 1.969 232 A HA -0.097 4.223 4.320 0.000 0.000 0.218 232 A C 1.953 179.433 177.584 -0.173 0.000 1.169 232 A CA 2.642 54.641 52.037 -0.064 0.000 0.635 232 A CB -1.248 17.781 19.000 0.048 0.000 0.810 232 A HN 0.281 nan 8.150 nan 0.000 0.445 233 K N -0.758 119.580 120.400 -0.104 0.000 2.186 233 K HA 0.455 4.776 4.320 0.000 0.000 0.202 233 K C 2.099 178.620 176.600 -0.132 0.000 1.052 233 K CA 1.343 57.573 56.287 -0.095 0.000 0.965 233 K CB -1.013 31.462 32.500 -0.041 0.000 0.746 233 K HN 0.817 nan 8.250 nan 0.000 0.457 234 A N -0.243 122.478 122.820 -0.164 0.000 2.208 234 A HA 0.307 4.627 4.320 0.000 0.000 0.209 234 A C 2.115 179.528 177.584 -0.285 0.000 1.161 234 A CA 1.700 53.632 52.037 -0.175 0.000 0.782 234 A CB -0.098 18.831 19.000 -0.118 0.000 0.816 234 A HN 0.744 nan 8.150 nan 0.000 0.477 235 Q N -2.211 117.327 119.800 -0.436 0.000 2.118 235 Q HA 0.405 4.745 4.340 0.000 0.000 0.219 235 Q C 0.439 176.227 176.000 -0.354 0.000 0.794 235 Q CA 1.460 56.967 55.803 -0.494 0.000 1.035 235 Q CB -1.160 27.014 28.738 -0.940 0.000 1.177 235 Q HN 1.718 nan 8.270 nan 0.000 0.478 236 D N -0.832 119.414 120.400 -0.257 0.000 2.737 236 D HA -0.060 4.580 4.640 0.000 0.000 0.233 236 D C 0.290 176.495 176.300 -0.158 0.000 1.155 236 D CA 0.921 54.821 54.000 -0.167 0.000 0.667 236 D CB -2.405 38.323 40.800 -0.120 0.000 1.060 236 D HN 0.926 nan 8.370 nan 0.000 0.427 237 V N -0.362 119.430 119.914 -0.204 0.000 2.461 237 V HA 0.563 4.683 4.120 0.000 0.000 0.275 237 V C -1.661 174.389 176.094 -0.072 0.000 1.047 237 V CA -1.488 60.737 62.300 -0.125 0.000 0.955 237 V CB 1.279 33.036 31.823 -0.110 0.000 0.988 237 V HN 0.380 nan 8.190 nan 0.000 0.471 238 P HA 0.198 nan 4.420 nan 0.000 0.268 238 P C 1.070 178.354 177.300 -0.026 0.000 1.204 238 P CA 0.118 63.201 63.100 -0.028 0.000 0.768 238 P CB 0.511 32.202 31.700 -0.016 0.000 0.842 239 I N 2.115 122.669 120.570 -0.027 0.000 2.194 239 I HA -0.354 3.816 4.170 0.000 0.000 0.246 239 I C 2.204 178.312 176.117 -0.015 0.000 1.093 239 I CA 2.876 64.151 61.300 -0.041 0.000 1.355 239 I CB -2.504 35.502 38.000 0.010 0.000 1.046 239 I HN 0.549 nan 8.210 nan 0.000 0.413 240 N N 0.805 119.516 118.700 0.019 0.000 2.513 240 N HA -0.057 4.683 4.740 0.000 0.000 0.187 240 N C 1.965 177.493 175.510 0.029 0.000 1.056 240 N CA 2.097 55.170 53.050 0.039 0.000 0.907 240 N CB -0.885 37.620 38.487 0.030 0.000 0.954 240 N HN 1.079 nan 8.380 nan 0.000 0.445 241 K N -0.299 120.105 120.400 0.007 0.000 2.374 241 K HA 0.594 4.914 4.320 0.000 0.000 0.196 241 K C 1.442 178.039 176.600 -0.006 0.000 1.023 241 K CA 0.440 56.732 56.287 0.008 0.000 1.103 241 K CB -0.221 32.285 32.500 0.010 0.000 0.848 241 K HN 0.640 nan 8.250 nan 0.000 0.528 242 I N -2.235 118.308 120.570 -0.045 0.000 3.878 242 I HA 0.312 4.482 4.170 0.000 0.000 0.273 242 I C -0.087 176.033 176.117 0.006 0.000 1.165 242 I CA -0.275 60.953 61.300 -0.120 0.000 1.360 242 I CB 0.901 38.705 38.000 -0.327 0.000 1.539 242 I HN 0.166 nan 8.210 nan 0.000 0.447 243 F N 2.307 122.282 119.950 0.040 0.000 2.415 243 F HA 0.323 4.850 4.527 0.000 0.000 0.348 243 F C 1.097 176.915 175.800 0.029 0.000 1.119 243 F CA -1.196 56.832 58.000 0.046 0.000 1.069 243 F CB 1.425 40.465 39.000 0.067 0.000 1.124 243 F HN -0.005 nan 8.300 nan 0.000 0.472 244 S N 2.482 118.312 115.700 0.216 0.000 2.598 244 S HA 0.220 4.690 4.470 0.000 0.000 0.256 244 S C 1.276 175.927 174.600 0.086 0.000 1.350 244 S CA -0.247 58.019 58.200 0.110 0.000 0.984 244 S CB 1.206 64.445 63.200 0.066 0.000 0.930 244 S HN 0.796 nan 8.310 nan 0.000 0.577 245 A N 1.236 124.084 122.820 0.048 0.000 1.903 245 A HA -0.094 4.226 4.320 0.000 0.000 0.219 245 A C 2.349 179.930 177.584 -0.005 0.000 1.191 245 A CA 2.456 54.508 52.037 0.025 0.000 0.638 245 A CB -2.023 16.986 19.000 0.014 0.000 0.823 245 A HN 0.905 nan 8.150 nan 0.000 0.451 246 T N -0.479 114.061 114.554 -0.023 0.000 2.777 246 T HA -0.059 4.291 4.350 0.000 0.000 0.266 246 T C 1.802 176.423 174.700 -0.132 0.000 1.040 246 T CA 1.366 63.428 62.100 -0.065 0.000 1.141 246 T CB -0.308 68.526 68.868 -0.057 0.000 0.868 246 T HN 0.550 nan 8.240 nan 0.000 0.444 247 I N 0.203 120.691 120.570 -0.136 0.000 2.761 247 I HA -0.061 4.109 4.170 0.000 0.000 0.261 247 I C 2.250 178.169 176.117 -0.330 0.000 1.198 247 I CA 1.043 62.161 61.300 -0.302 0.000 1.482 247 I CB -0.132 37.706 38.000 -0.271 0.000 1.100 247 I HN 0.221 nan 8.210 nan 0.000 0.445 248 Q N 1.178 120.920 119.800 -0.097 0.000 2.079 248 Q HA -0.197 4.143 4.340 0.000 0.000 0.200 248 Q C 2.418 178.374 176.000 -0.073 0.000 0.974 248 Q CA 2.214 58.011 55.803 -0.010 0.000 0.840 248 Q CB -0.240 28.548 28.738 0.083 0.000 0.898 248 Q HN 0.642 nan 8.270 nan 0.000 0.430 249 K N 1.606 121.952 120.400 -0.091 0.000 2.362 249 K HA -0.140 4.180 4.320 0.000 0.000 0.200 249 K C 1.556 178.072 176.600 -0.141 0.000 1.046 249 K CA 1.442 57.678 56.287 -0.085 0.000 0.952 249 K CB -0.352 32.110 32.500 -0.062 0.000 0.753 249 K HN 0.170 nan 8.250 nan 0.000 0.466 250 K N -1.355 118.866 120.400 -0.298 0.000 2.167 250 K HA 0.047 4.367 4.320 0.000 0.000 0.203 250 K C -0.153 176.190 176.600 -0.428 0.000 1.052 250 K CA 0.817 56.822 56.287 -0.471 0.000 0.956 250 K CB 0.122 32.094 32.500 -0.880 0.000 0.735 250 K HN 0.337 nan 8.250 nan 0.000 0.451 251 F N 0.963 120.745 119.950 -0.280 0.000 2.928 251 F HA 0.302 4.829 4.527 0.000 0.000 0.337 251 F C -1.981 173.478 175.800 -0.568 0.000 1.259 251 F CA -2.467 55.178 58.000 -0.593 0.000 1.267 251 F CB 1.197 39.793 39.000 -0.673 0.000 0.986 251 F HN 0.021 nan 8.300 nan 0.000 0.507 252 P HA -0.147 nan 4.420 nan 0.000 0.223 252 P C 1.614 178.926 177.300 0.021 0.000 1.151 252 P CA 1.274 64.365 63.100 -0.015 0.000 0.787 252 P CB -0.163 31.577 31.700 0.068 0.000 0.788 253 W N -0.384 120.956 121.300 0.067 0.000 2.937 253 W HA 0.409 5.069 4.660 0.000 0.000 0.245 253 W C 0.790 177.321 176.519 0.020 0.000 1.306 253 W CA 0.548 57.919 57.345 0.043 0.000 1.470 253 W CB -1.147 28.339 29.460 0.043 0.000 1.132 253 W HN -0.057 nan 8.180 nan 0.000 0.675 254 A N 0.200 122.759 122.820 -0.435 0.000 2.382 254 A HA 0.192 4.512 4.320 0.000 0.000 0.228 254 A C 1.818 179.260 177.584 -0.236 0.000 1.217 254 A CA -0.113 51.635 52.037 -0.480 0.000 0.923 254 A CB -0.249 18.148 19.000 -1.004 0.000 0.979 254 A HN 0.006 nan 8.150 nan 0.000 0.515 255 M N 0.186 119.707 119.600 -0.131 0.000 2.374 255 M HA -0.072 4.408 4.480 0.000 0.000 0.264 255 M C 1.870 178.156 176.300 -0.023 0.000 1.067 255 M CA 1.206 56.479 55.300 -0.045 0.000 1.103 255 M CB -1.801 30.796 32.600 -0.006 0.000 1.402 255 M HN 0.698 nan 8.290 nan 0.000 0.444 256 N N 0.028 118.718 118.700 -0.017 0.000 2.280 256 N HA 0.448 5.188 4.740 0.000 0.000 0.192 256 N C 0.811 176.329 175.510 0.014 0.000 1.109 256 N CA 0.668 53.724 53.050 0.009 0.000 0.855 256 N CB -0.100 38.404 38.487 0.030 0.000 0.974 256 N HN 0.461 nan 8.380 nan 0.000 0.482 257 A N -1.052 121.762 122.820 -0.011 0.000 2.018 257 A HA 0.267 4.587 4.320 0.000 0.000 0.263 257 A C 0.324 177.938 177.584 0.050 0.000 1.361 257 A CA 1.157 53.193 52.037 -0.001 0.000 0.737 257 A CB -2.184 16.811 19.000 -0.008 0.000 1.189 257 A HN 1.820 nan 8.150 nan 0.000 0.304 258 E N 0.506 120.767 120.200 0.101 0.000 2.267 258 E HA 0.725 5.075 4.350 0.000 0.000 0.248 258 E C 0.659 177.364 176.600 0.174 0.000 0.899 258 E CA 0.561 57.031 56.400 0.116 0.000 0.764 258 E CB -0.264 29.499 29.700 0.105 0.000 1.227 258 E HN 2.493 nan 8.360 nan 0.000 0.421 259 N N 1.199 119.983 118.700 0.139 0.000 2.698 259 N HA -0.151 4.589 4.740 0.000 0.000 0.258 259 N C 0.008 175.618 175.510 0.167 0.000 0.978 259 N CA 1.138 54.263 53.050 0.126 0.000 0.777 259 N CB -2.128 36.405 38.487 0.076 0.000 0.907 259 N HN 1.230 nan 8.380 nan 0.000 0.543 260 F N 0.991 120.984 119.950 0.071 0.000 2.411 260 F HA 0.475 5.002 4.527 0.000 0.000 0.350 260 F C -0.368 175.493 175.800 0.102 0.000 1.114 260 F CA -0.820 57.231 58.000 0.085 0.000 1.135 260 F CB 1.195 40.254 39.000 0.098 0.000 1.120 260 F HN 0.345 nan 8.300 nan 0.000 0.495 261 D N 7.849 127.883 120.400 -0.610 0.000 2.392 261 D HA 0.106 4.746 4.640 0.000 0.000 0.228 261 D C -0.152 175.699 176.300 -0.747 0.000 1.074 261 D CA -0.079 53.649 54.000 -0.455 0.000 0.838 261 D CB 1.134 41.796 40.800 -0.230 0.000 1.067 261 D HN 0.428 nan 8.370 nan 0.000 0.511 262 F N 0.000 119.629 119.950 -0.535 0.000 2.286 262 F HA 0.000 4.527 4.527 0.000 0.000 0.279 262 F CA 0.000 57.862 58.000 -0.230 0.000 1.383 262 F CB 0.000 39.055 39.000 0.092 0.000 1.145 262 F HN 0.000 nan 8.300 nan 0.000 0.574