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 2vnf_1_C DATA FIRST_RESID 191 DATA SEQUENCE VDPNEPTYCL CHQVSYGEMI GCDNPDCSIE WFHFACVGLT TKPRGKWFCP DATA SEQUENCE RCSQ 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 191 V HA 0.000 nan 4.120 nan 0.000 0.244 191 V C 0.000 176.103 176.094 0.016 0.000 1.182 191 V CA 0.000 62.304 62.300 0.006 0.000 1.235 191 V CB 0.000 31.825 31.823 0.003 0.000 1.184 192 D N -0.052 120.355 120.400 0.012 0.000 3.625 192 D HA -0.064 4.574 4.640 -0.005 0.000 0.217 192 D C -1.681 174.627 176.300 0.014 0.000 1.064 192 D CA 0.524 54.531 54.000 0.013 0.000 0.989 192 D CB -0.392 40.417 40.800 0.015 0.000 0.789 192 D HN 0.577 nan 8.370 nan 0.000 0.376 193 P HA -0.042 nan 4.420 nan 0.000 0.226 193 P C 0.946 178.247 177.300 0.003 0.000 1.153 193 P CA 0.514 63.618 63.100 0.007 0.000 0.777 193 P CB 0.291 31.993 31.700 0.003 0.000 0.794 194 N N -0.065 118.637 118.700 0.002 0.000 2.422 194 N HA -0.021 4.716 4.740 -0.005 0.000 0.181 194 N C 0.664 176.172 175.510 -0.003 0.000 1.080 194 N CA 0.257 53.306 53.050 -0.003 0.000 0.893 194 N CB -0.119 38.367 38.487 -0.002 0.000 0.973 194 N HN 0.401 nan 8.380 nan 0.000 0.456 195 E N 2.430 122.635 120.200 0.007 0.000 2.376 195 E HA 0.069 4.416 4.350 -0.005 0.000 0.266 195 E C -2.131 174.468 176.600 -0.001 0.000 1.009 195 E CA -1.518 54.891 56.400 0.016 0.000 0.902 195 E CB 0.785 30.507 29.700 0.037 0.000 0.972 195 E HN 0.075 nan 8.360 nan 0.000 0.439 196 P HA 0.044 nan 4.420 nan 0.000 0.274 196 P C -0.728 176.456 177.300 -0.193 0.000 1.237 196 P CA -0.311 62.706 63.100 -0.139 0.000 0.793 196 P CB 1.078 32.663 31.700 -0.191 0.000 0.977 197 T N -1.253 113.095 114.554 -0.344 0.000 2.942 197 T HA 0.730 5.077 4.350 -0.005 0.000 0.289 197 T C -0.897 173.471 174.700 -0.553 0.000 1.044 197 T CA -0.481 61.491 62.100 -0.213 0.000 1.023 197 T CB 1.067 69.933 68.868 -0.002 0.000 1.123 197 T HN 0.383 nan 8.240 nan 0.000 0.512 198 Y N -1.417 118.873 120.300 -0.016 0.000 2.744 198 Y HA 0.604 5.151 4.550 -0.005 0.000 0.330 198 Y C 0.487 176.248 175.900 -0.231 0.000 1.263 198 Y CA -0.830 57.190 58.100 -0.133 0.000 1.065 198 Y CB 1.195 39.532 38.460 -0.206 0.000 1.306 198 Y HN 1.315 nan 8.280 nan 0.000 0.459 199 C N -0.123 119.033 119.300 -0.240 0.000 0.168 199 C HA -0.233 4.224 4.460 -0.005 0.000 0.017 199 C C 1.497 176.301 174.990 -0.309 0.000 0.171 199 C CA -0.327 58.469 59.018 -0.369 0.000 0.499 199 C CB -1.107 26.561 27.740 -0.119 0.000 3.212 199 C HN 0.911 nan 8.230 nan 0.000 1.118 200 L N 1.516 122.708 121.223 -0.052 0.000 2.201 200 L HA -0.097 4.240 4.340 -0.005 0.000 0.212 200 L C 2.285 179.048 176.870 -0.177 0.000 1.105 200 L CA 2.144 56.958 54.840 -0.042 0.000 0.775 200 L CB -0.552 41.620 42.059 0.189 0.000 0.913 200 L HN 0.971 nan 8.230 nan 0.000 0.440 201 C N -3.334 115.937 119.300 -0.048 0.000 2.696 201 C HA 0.163 4.620 4.460 -0.005 0.000 0.264 201 C C 1.166 176.219 174.990 0.106 0.000 1.288 201 C CA -0.564 58.500 59.018 0.077 0.000 1.717 201 C CB -0.940 26.909 27.740 0.181 0.000 1.893 201 C HN 0.607 nan 8.230 nan 0.000 0.577 202 H N 0.398 119.549 119.070 0.136 0.000 2.791 202 H HA -0.106 4.447 4.556 -0.005 0.000 0.302 202 H C -0.205 175.196 175.328 0.121 0.000 1.198 202 H CA 1.538 57.641 56.048 0.091 0.000 1.145 202 H CB -1.683 28.111 29.762 0.053 0.000 1.385 202 H HN 0.662 nan 8.280 nan 0.000 0.409 203 Q N 0.039 120.003 119.800 0.274 0.000 2.252 203 Q HA 0.554 4.891 4.340 -0.005 0.000 0.256 203 Q C 1.237 177.442 176.000 0.342 0.000 1.020 203 Q CA -0.585 55.393 55.803 0.291 0.000 0.913 203 Q CB 1.945 30.880 28.738 0.328 0.000 1.286 203 Q HN 0.187 nan 8.270 nan 0.000 0.480 204 V N -1.293 118.808 119.914 0.312 0.000 3.319 204 V HA 0.337 4.454 4.120 -0.005 0.000 0.303 204 V C 0.234 176.587 176.094 0.431 0.000 1.094 204 V CA -0.701 61.788 62.300 0.315 0.000 1.106 204 V CB 0.451 32.403 31.823 0.214 0.000 1.099 204 V HN 0.663 nan 8.190 nan 0.000 0.476 205 S N 2.598 118.473 115.700 0.292 0.000 2.549 205 S HA 0.483 4.951 4.470 -0.005 0.000 0.286 205 S C -0.504 174.227 174.600 0.218 0.000 1.314 205 S CA 0.173 58.434 58.200 0.102 0.000 1.062 205 S CB -0.310 62.804 63.200 -0.144 0.000 0.865 205 S HN 1.190 nan 8.310 nan 0.000 0.498 206 Y N -1.223 119.177 120.300 0.166 0.000 2.624 206 Y HA 0.667 5.213 4.550 -0.006 0.000 0.334 206 Y C 0.195 176.114 175.900 0.033 0.000 1.155 206 Y CA -0.745 57.384 58.100 0.049 0.000 1.046 206 Y CB 0.270 38.731 38.460 0.000 0.000 1.316 206 Y HN 1.015 nan 8.280 nan 0.000 0.457 207 G N 1.448 110.334 108.800 0.142 0.000 2.598 207 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.269 207 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.269 207 G C -0.697 174.082 174.900 -0.201 0.000 1.289 207 G CA 0.171 45.271 45.100 -0.000 0.000 0.926 207 G HN 0.985 nan 8.290 nan 0.000 0.567 208 E N 0.056 120.018 120.200 -0.397 0.000 2.331 208 E HA 0.544 4.891 4.350 -0.005 0.000 0.272 208 E C 0.376 176.569 176.600 -0.679 0.000 1.036 208 E CA 0.151 56.104 56.400 -0.745 0.000 0.864 208 E CB 0.872 29.660 29.700 -1.520 0.000 1.035 208 E HN 0.428 nan 8.360 nan 0.000 0.408 209 M N 2.515 121.893 119.600 -0.371 0.000 2.550 209 M HA 0.517 4.994 4.480 -0.005 0.000 0.292 209 M C -0.878 175.604 176.300 0.303 0.000 1.221 209 M CA -0.811 54.485 55.300 -0.008 0.000 0.873 209 M CB 2.420 34.941 32.600 -0.132 0.000 1.727 209 M HN 0.465 nan 8.290 nan 0.000 0.459 210 I N 0.349 121.109 120.570 0.316 0.000 2.608 210 I HA 0.758 4.925 4.170 -0.005 0.000 0.295 210 I C -0.434 175.605 176.117 -0.130 0.000 1.049 210 I CA -0.380 60.945 61.300 0.042 0.000 1.063 210 I CB 1.976 39.658 38.000 -0.529 0.000 1.248 210 I HN 0.767 nan 8.210 nan 0.000 0.424 211 G N 5.399 113.878 108.800 -0.535 0.000 2.348 211 G HA2 0.368 4.325 3.960 -0.005 0.000 0.312 211 G HA3 0.368 4.325 3.960 -0.005 0.000 0.312 211 G C -0.803 174.008 174.900 -0.148 0.000 1.126 211 G CA -0.402 44.184 45.100 -0.858 0.000 0.865 211 G HN 0.755 nan 8.290 nan 0.000 0.474 212 C N 2.091 121.439 119.300 0.079 0.000 2.653 212 C HA 0.193 4.650 4.460 -0.005 0.000 0.421 212 C C 1.143 176.058 174.990 -0.125 0.000 1.334 212 C CA -0.404 58.688 59.018 0.123 0.000 1.885 212 C CB -0.028 27.805 27.740 0.156 0.000 2.645 212 C HN 0.778 nan 8.230 nan 0.000 0.601 213 D N 2.443 122.611 120.400 -0.387 0.000 2.340 213 D HA 0.019 4.656 4.640 -0.005 0.000 0.220 213 D C 0.236 176.498 176.300 -0.064 0.000 1.039 213 D CA 0.564 54.320 54.000 -0.407 0.000 0.866 213 D CB -0.196 40.164 40.800 -0.733 0.000 0.913 213 D HN 0.642 nan 8.370 nan 0.000 0.523 214 N N 1.534 120.323 118.700 0.149 0.000 2.401 214 N HA 0.053 4.790 4.740 -0.005 0.000 0.255 214 N C -1.860 173.704 175.510 0.091 0.000 1.110 214 N CA -1.531 51.658 53.050 0.232 0.000 0.949 214 N CB 1.520 40.141 38.487 0.224 0.000 1.110 214 N HN -0.179 nan 8.380 nan 0.000 0.490 215 P HA -0.034 nan 4.420 nan 0.000 0.222 215 P C -0.214 177.111 177.300 0.042 0.000 1.147 215 P CA 1.002 64.126 63.100 0.040 0.000 0.790 215 P CB 0.303 32.025 31.700 0.037 0.000 0.780 216 D N -1.622 118.806 120.400 0.047 0.000 2.319 216 D HA -0.003 4.635 4.640 -0.005 0.000 0.230 216 D C 0.318 176.649 176.300 0.052 0.000 1.094 216 D CA -0.004 54.021 54.000 0.042 0.000 0.856 216 D CB -0.711 40.108 40.800 0.031 0.000 0.915 216 D HN 0.136 nan 8.370 nan 0.000 0.517 217 C N 2.316 121.656 119.300 0.066 0.000 2.611 217 C HA 0.009 4.467 4.460 -0.005 0.000 0.416 217 C C 2.451 177.494 174.990 0.088 0.000 1.366 217 C CA 0.163 59.235 59.018 0.091 0.000 1.761 217 C CB -0.140 27.676 27.740 0.127 0.000 2.619 217 C HN 0.413 nan 8.230 nan 0.000 0.606 218 S N 4.409 120.166 115.700 0.095 0.000 2.368 218 S HA -0.138 4.329 4.470 -0.005 0.000 0.224 218 S C 1.441 176.087 174.600 0.077 0.000 1.029 218 S CA 1.602 59.851 58.200 0.082 0.000 0.988 218 S CB -0.284 62.967 63.200 0.084 0.000 0.838 218 S HN 0.820 nan 8.310 nan 0.000 0.462 219 I N 0.667 121.288 120.570 0.086 0.000 2.628 219 I HA 0.093 4.260 4.170 -0.005 0.000 0.255 219 I C 1.998 178.070 176.117 -0.074 0.000 1.119 219 I CA 0.904 62.180 61.300 -0.041 0.000 1.448 219 I CB -0.095 37.782 38.000 -0.205 0.000 1.133 219 I HN 0.392 nan 8.210 nan 0.000 0.438 220 E N -0.563 119.649 120.200 0.021 0.000 4.540 220 E HA -0.295 4.052 4.350 -0.005 0.000 0.175 220 E C -0.329 176.142 176.600 -0.215 0.000 1.236 220 E CA 1.579 57.956 56.400 -0.039 0.000 2.396 220 E CB -0.916 28.756 29.700 -0.046 0.000 1.797 220 E HN 0.387 nan 8.360 nan 0.000 0.437 221 W N -0.306 120.879 121.300 -0.192 0.000 2.632 221 W HA 0.673 5.332 4.660 -0.001 0.000 0.328 221 W C -0.638 175.532 176.519 -0.581 0.000 1.044 221 W CA -0.624 56.589 57.345 -0.221 0.000 1.225 221 W CB 1.000 30.267 29.460 -0.321 0.000 1.396 221 W HN 0.013 nan 8.180 nan 0.000 0.499 222 F N 0.847 120.857 119.950 0.099 0.000 2.578 222 F HA 0.320 4.844 4.527 -0.005 0.000 0.311 222 F C 0.054 175.791 175.800 -0.105 0.000 1.094 222 F CA -1.311 56.684 58.000 -0.009 0.000 0.923 222 F CB 1.375 40.431 39.000 0.094 0.000 1.230 222 F HN 0.214 nan 8.300 nan 0.000 0.450 223 H N 2.532 121.677 119.070 0.125 0.000 2.732 223 H HA 0.132 4.685 4.556 -0.005 0.000 0.351 223 H C 0.850 176.293 175.328 0.191 0.000 1.090 223 H CA 0.168 56.209 56.048 -0.011 0.000 1.431 223 H CB 0.721 30.348 29.762 -0.225 0.000 1.447 223 H HN 0.683 nan 8.280 nan 0.000 0.582 224 F N 1.192 121.160 119.950 0.030 0.000 2.091 224 F HA -0.327 4.198 4.527 -0.003 0.000 0.299 224 F C 2.509 178.335 175.800 0.043 0.000 1.103 224 F CA 0.734 58.722 58.000 -0.021 0.000 1.228 224 F CB -0.080 38.900 39.000 -0.034 0.000 0.984 224 F HN 0.697 nan 8.300 nan 0.000 0.477 225 A N -1.187 121.811 122.820 0.297 0.000 1.969 225 A HA -0.190 4.127 4.320 -0.005 0.000 0.218 225 A C 2.026 179.720 177.584 0.183 0.000 1.169 225 A CA 1.456 53.615 52.037 0.204 0.000 0.635 225 A CB -1.372 17.741 19.000 0.188 0.000 0.810 225 A HN 0.530 nan 8.150 nan 0.000 0.445 226 C N -0.906 118.534 119.300 0.233 0.000 2.437 226 C HA 0.045 4.502 4.460 -0.005 0.000 0.283 226 C C 2.004 177.118 174.990 0.207 0.000 1.424 226 C CA 1.083 60.241 59.018 0.233 0.000 1.782 226 C CB -1.171 26.758 27.740 0.315 0.000 1.833 226 C HN 0.646 nan 8.230 nan 0.000 0.532 227 V N -2.150 117.874 119.914 0.183 0.000 3.176 227 V HA 0.605 4.722 4.120 -0.005 0.000 0.332 227 V C 1.053 177.203 176.094 0.093 0.000 1.414 227 V CA 0.522 62.908 62.300 0.143 0.000 1.133 227 V CB -0.776 31.157 31.823 0.184 0.000 1.088 227 V HN 0.482 nan 8.190 nan 0.000 0.473 228 G N 1.017 109.863 108.800 0.076 0.000 2.147 228 G HA2 -0.215 3.743 3.960 -0.005 0.000 0.244 228 G HA3 -0.215 3.743 3.960 -0.005 0.000 0.244 228 G C -0.224 174.677 174.900 0.001 0.000 1.005 228 G CA 0.507 45.636 45.100 0.049 0.000 0.713 228 G HN 0.602 nan 8.290 nan 0.000 0.515 229 L N 0.188 121.377 121.223 -0.056 0.000 2.317 229 L HA 0.631 4.968 4.340 -0.005 0.000 0.281 229 L C 1.576 178.420 176.870 -0.044 0.000 1.024 229 L CA -0.111 54.610 54.840 -0.198 0.000 0.810 229 L CB 1.823 43.486 42.059 -0.660 0.000 1.240 229 L HN 0.297 nan 8.230 nan 0.000 0.427 230 T N -3.702 110.844 114.554 -0.013 0.000 2.955 230 T HA 0.131 4.478 4.350 -0.005 0.000 0.251 230 T C 0.568 175.381 174.700 0.189 0.000 1.002 230 T CA 0.202 62.376 62.100 0.123 0.000 0.970 230 T CB 0.356 69.269 68.868 0.076 0.000 1.091 230 T HN 0.649 nan 8.240 nan 0.000 0.495 231 T N -0.540 114.051 114.554 0.061 0.000 2.883 231 T HA 0.575 4.922 4.350 -0.005 0.000 0.296 231 T C -0.980 173.679 174.700 -0.069 0.000 1.117 231 T CA -1.074 61.098 62.100 0.119 0.000 1.006 231 T CB 2.497 71.400 68.868 0.059 0.000 1.191 231 T HN 0.218 nan 8.240 nan 0.000 0.508 232 K N 1.769 122.220 120.400 0.085 0.000 2.383 232 K HA 0.346 4.663 4.320 -0.005 0.000 0.286 232 K C -2.253 174.285 176.600 -0.104 0.000 1.051 232 K CA -1.156 55.114 56.287 -0.028 0.000 0.974 232 K CB -0.332 32.254 32.500 0.143 0.000 0.968 232 K HN 0.346 nan 8.250 nan 0.000 0.475 233 P HA 0.062 nan 4.420 nan 0.000 0.268 233 P C -0.753 176.524 177.300 -0.038 0.000 1.205 233 P CA -0.070 62.975 63.100 -0.090 0.000 0.771 233 P CB 0.643 32.301 31.700 -0.070 0.000 0.858 234 R N 1.815 122.307 120.500 -0.012 0.000 2.539 234 R HA 0.582 4.920 4.340 -0.005 0.000 0.275 234 R C 0.977 177.281 176.300 0.007 0.000 1.077 234 R CA 0.199 56.299 56.100 -0.000 0.000 1.097 234 R CB -0.919 29.384 30.300 0.005 0.000 1.018 234 R HN 0.987 nan 8.270 nan 0.000 0.483 235 G N 1.209 110.012 108.800 0.005 0.000 2.697 235 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.240 235 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.240 235 G C -0.450 174.451 174.900 0.002 0.000 1.346 235 G CA -0.002 45.102 45.100 0.007 0.000 0.887 235 G HN 0.856 nan 8.290 nan 0.000 0.569 236 K N -0.904 119.492 120.400 -0.007 0.000 2.295 236 K HA 0.382 4.699 4.320 -0.005 0.000 0.270 236 K C -0.573 175.983 176.600 -0.074 0.000 1.011 236 K CA 0.136 56.370 56.287 -0.089 0.000 0.953 236 K CB 1.592 34.050 32.500 -0.070 0.000 0.956 236 K HN 0.621 nan 8.250 nan 0.000 0.477 237 W N 3.236 124.246 121.300 -0.483 0.000 2.998 237 W HA 0.425 5.082 4.660 -0.004 0.000 0.335 237 W C -1.803 174.277 176.519 -0.731 0.000 1.110 237 W CA -0.703 56.392 57.345 -0.417 0.000 1.230 237 W CB 0.966 30.250 29.460 -0.293 0.000 1.405 237 W HN 0.386 nan 8.180 nan 0.000 0.493 238 F N 5.493 124.818 119.950 -1.042 0.000 2.546 238 F HA 0.464 4.988 4.527 -0.004 0.000 0.320 238 F C 0.871 175.609 175.800 -1.771 0.000 1.076 238 F CA -0.953 56.406 58.000 -1.069 0.000 0.928 238 F CB 0.907 39.573 39.000 -0.557 0.000 1.189 238 F HN 0.543 nan 8.300 nan 0.000 0.465 239 C N 1.587 120.139 119.300 -1.247 0.000 2.563 239 C HA 0.381 4.838 4.460 -0.005 0.000 0.358 239 C C -1.417 173.215 174.990 -0.597 0.000 1.336 239 C CA -1.179 57.113 59.018 -1.211 0.000 2.454 239 C CB 0.941 28.085 27.740 -0.994 0.000 2.448 239 C HN 0.687 nan 8.230 nan 0.000 0.670 240 P HA -0.128 nan 4.420 nan 0.000 0.215 240 P C 2.074 179.290 177.300 -0.139 0.000 1.157 240 P CA 1.449 64.430 63.100 -0.199 0.000 0.868 240 P CB -0.210 31.432 31.700 -0.097 0.000 0.788 241 R N -0.260 120.184 120.500 -0.094 0.000 2.132 241 R HA -0.193 4.145 4.340 -0.005 0.000 0.233 241 R C 2.091 178.345 176.300 -0.077 0.000 1.125 241 R CA 2.406 58.481 56.100 -0.042 0.000 0.914 241 R CB -1.364 28.954 30.300 0.030 0.000 0.845 241 R HN 0.176 nan 8.270 nan 0.000 0.431 242 C N 0.350 119.592 119.300 -0.096 0.000 2.419 242 C HA -0.055 4.403 4.460 -0.005 0.000 0.283 242 C C 2.735 177.624 174.990 -0.169 0.000 1.373 242 C CA 1.233 60.191 59.018 -0.100 0.000 1.781 242 C CB -1.011 26.697 27.740 -0.052 0.000 1.886 242 C HN 0.695 nan 8.230 nan 0.000 0.520 243 S N -1.227 114.358 115.700 -0.192 0.000 2.575 243 S HA 0.166 4.633 4.470 -0.005 0.000 0.215 243 S C 0.411 174.916 174.600 -0.159 0.000 0.966 243 S CA 0.128 58.199 58.200 -0.215 0.000 0.911 243 S CB -0.083 62.980 63.200 -0.228 0.000 0.780 243 S HN 0.640 nan 8.310 nan 0.000 0.514 244 Q N 0.000 119.726 119.800 -0.124 0.000 2.315 244 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 244 Q CA 0.000 55.752 55.803 -0.086 0.000 1.022 244 Q CB 0.000 28.692 28.738 -0.077 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481