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 1lof_1_D DATA FIRST_RESID 1 DATA SEQUENCE ETSYTLNEVV PLKEFVPEWV RIGFSATTGA EFAAHEVLSW YFHSELAGTS DATA SEQUENCE SN 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.582 176.600 -0.030 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.011 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 2 T N 1.295 115.829 114.554 -0.033 0.000 2.881 2 T HA 0.825 5.177 4.350 0.003 0.000 0.290 2 T C -0.875 173.744 174.700 -0.135 0.000 1.000 2 T CA -0.329 61.709 62.100 -0.104 0.000 0.978 2 T CB 1.211 70.027 68.868 -0.087 0.000 0.997 2 T HN 0.157 nan 8.240 nan 0.000 0.443 3 S N 2.781 118.313 115.700 -0.280 0.000 2.566 3 S HA 0.805 5.276 4.470 0.003 0.000 0.298 3 S C -1.738 172.550 174.600 -0.521 0.000 1.083 3 S CA -0.630 57.432 58.200 -0.231 0.000 0.978 3 S CB 0.995 64.136 63.200 -0.098 0.000 1.073 3 S HN 0.717 nan 8.310 nan 0.000 0.491 4 Y N 0.165 120.473 120.300 0.013 0.000 2.457 4 Y HA 0.588 5.140 4.550 0.003 0.000 0.343 4 Y C 0.203 176.113 175.900 0.016 0.000 0.994 4 Y CA -0.717 57.390 58.100 0.013 0.000 1.031 4 Y CB 2.189 40.657 38.460 0.012 0.000 1.246 4 Y HN 0.508 nan 8.280 nan 0.000 0.449 5 T N 4.042 118.684 114.554 0.146 0.000 2.900 5 T HA 0.705 5.057 4.350 0.003 0.000 0.295 5 T C -1.776 172.974 174.700 0.083 0.000 1.044 5 T CA -0.624 61.534 62.100 0.096 0.000 0.995 5 T CB 1.936 70.838 68.868 0.056 0.000 1.072 5 T HN 0.427 nan 8.240 nan 0.000 0.473 6 L N 2.465 123.728 121.223 0.066 0.000 2.434 6 L HA 0.694 5.036 4.340 0.003 0.000 0.260 6 L C -1.618 175.277 176.870 0.041 0.000 0.983 6 L CA -0.433 54.438 54.840 0.051 0.000 0.820 6 L CB 2.228 44.315 42.059 0.047 0.000 1.361 6 L HN 0.585 nan 8.230 nan 0.000 0.410 7 N N 2.327 121.047 118.700 0.032 0.000 2.242 7 N HA 0.633 5.375 4.740 0.003 0.000 0.292 7 N C -1.723 173.801 175.510 0.023 0.000 1.125 7 N CA -0.533 52.534 53.050 0.028 0.000 0.783 7 N CB 2.541 41.044 38.487 0.026 0.000 1.558 7 N HN 0.551 nan 8.380 nan 0.000 0.472 8 E N 0.394 120.608 120.200 0.022 0.000 2.375 8 E HA 0.332 4.684 4.350 0.003 0.000 0.280 8 E C -1.791 174.824 176.600 0.025 0.000 0.972 8 E CA -0.533 55.878 56.400 0.018 0.000 0.782 8 E CB 1.709 31.414 29.700 0.008 0.000 1.229 8 E HN 0.158 nan 8.360 nan 0.000 0.439 9 V N 3.374 123.305 119.914 0.029 0.000 2.432 9 V HA 0.564 4.686 4.120 0.003 0.000 0.275 9 V C -0.390 175.737 176.094 0.056 0.000 1.043 9 V CA -0.524 61.801 62.300 0.041 0.000 0.925 9 V CB 1.277 33.123 31.823 0.040 0.000 0.985 9 V HN 0.487 nan 8.190 nan 0.000 0.466 10 V N 8.006 127.966 119.914 0.076 0.000 2.532 10 V HA 0.567 4.688 4.120 0.003 0.000 0.294 10 V C -2.341 173.865 176.094 0.187 0.000 1.036 10 V CA -1.635 60.740 62.300 0.125 0.000 0.876 10 V CB 2.399 34.251 31.823 0.049 0.000 1.012 10 V HN 0.859 nan 8.190 nan 0.000 0.432 11 P HA 0.258 nan 4.420 nan 0.000 0.268 11 P C 1.169 178.560 177.300 0.151 0.000 1.541 11 P CA -0.153 63.034 63.100 0.145 0.000 1.093 11 P CB 1.072 32.813 31.700 0.068 0.000 1.551 12 L N 2.702 124.016 121.223 0.151 0.000 2.043 12 L HA -0.245 4.097 4.340 0.003 0.000 0.212 12 L C 2.354 179.241 176.870 0.028 0.000 1.075 12 L CA 2.138 57.071 54.840 0.155 0.000 0.752 12 L CB -0.640 41.474 42.059 0.093 0.000 0.891 12 L HN 0.356 nan 8.230 nan 0.000 0.432 13 K N -0.631 119.742 120.400 -0.046 0.000 2.519 13 K HA -0.141 4.181 4.320 0.003 0.000 0.196 13 K C 1.364 177.854 176.600 -0.183 0.000 1.041 13 K CA 0.999 57.232 56.287 -0.089 0.000 0.954 13 K CB -0.050 32.403 32.500 -0.079 0.000 0.774 13 K HN 0.289 nan 8.250 nan 0.000 0.480 14 E N 0.105 120.081 120.200 -0.374 0.000 2.318 14 E HA -0.021 4.330 4.350 0.003 0.000 0.193 14 E C 0.896 177.030 176.600 -0.777 0.000 0.998 14 E CA 0.755 56.744 56.400 -0.686 0.000 0.859 14 E CB 0.027 29.031 29.700 -1.159 0.000 0.812 14 E HN 0.470 nan 8.360 nan 0.000 0.492 15 F N -0.166 119.784 119.950 0.000 0.000 2.752 15 F HA 0.102 4.631 4.527 0.003 0.000 0.310 15 F C 0.926 176.729 175.800 0.004 0.000 1.097 15 F CA -0.413 57.589 58.000 0.003 0.000 1.238 15 F CB 0.459 39.461 39.000 0.004 0.000 1.061 15 F HN -0.271 nan 8.300 nan 0.000 0.591 16 V N -2.235 117.748 119.914 0.114 0.000 2.960 16 V HA 0.716 4.837 4.120 0.003 0.000 0.315 16 V C -2.485 173.632 176.094 0.038 0.000 1.087 16 V CA -2.619 59.730 62.300 0.082 0.000 0.982 16 V CB 1.117 32.987 31.823 0.079 0.000 1.039 16 V HN -0.235 nan 8.190 nan 0.000 0.437 17 P HA 0.277 nan 4.420 nan 0.000 0.272 17 P C 0.656 177.967 177.300 0.019 0.000 1.254 17 P CA -0.243 62.883 63.100 0.043 0.000 0.795 17 P CB 0.551 32.295 31.700 0.073 0.000 1.022 18 E N -1.080 119.127 120.200 0.012 0.000 2.110 18 E HA -0.131 4.221 4.350 0.003 0.000 0.193 18 E C -0.220 176.236 176.600 -0.239 0.000 0.988 18 E CA 1.167 57.507 56.400 -0.100 0.000 0.804 18 E CB -0.079 29.574 29.700 -0.077 0.000 0.745 18 E HN 0.431 nan 8.360 nan 0.000 0.458 19 W N 0.736 122.031 121.300 -0.008 0.000 2.532 19 W HA 0.377 5.039 4.660 0.003 0.000 0.321 19 W C -0.393 176.117 176.519 -0.015 0.000 1.037 19 W CA -0.821 56.515 57.345 -0.014 0.000 1.220 19 W CB 1.324 30.774 29.460 -0.017 0.000 1.361 19 W HN -0.250 nan 8.180 nan 0.000 0.468 20 V N 0.445 120.468 119.914 0.182 0.000 3.158 20 V HA 0.697 4.819 4.120 0.003 0.000 0.311 20 V C -0.649 175.482 176.094 0.062 0.000 1.181 20 V CA -1.790 60.566 62.300 0.094 0.000 1.054 20 V CB 2.149 33.996 31.823 0.039 0.000 1.085 20 V HN 0.543 nan 8.190 nan 0.000 0.446 21 R N 0.935 121.444 120.500 0.015 0.000 2.670 21 R HA 0.765 5.107 4.340 0.003 0.000 0.289 21 R C -0.830 175.432 176.300 -0.063 0.000 0.965 21 R CA -0.692 55.390 56.100 -0.030 0.000 0.899 21 R CB 2.082 32.373 30.300 -0.016 0.000 1.173 21 R HN 0.951 nan 8.270 nan 0.000 0.456 22 I N -1.303 119.192 120.570 -0.125 0.000 2.707 22 I HA 0.928 5.099 4.170 0.003 0.000 0.309 22 I C 0.046 176.134 176.117 -0.048 0.000 1.001 22 I CA -0.598 60.631 61.300 -0.119 0.000 1.129 22 I CB 2.281 40.126 38.000 -0.258 0.000 1.308 22 I HN 0.678 nan 8.210 nan 0.000 0.466 23 G N 2.649 111.362 108.800 -0.144 0.000 2.428 23 G HA2 0.510 4.471 3.960 0.003 0.000 0.304 23 G HA3 0.510 4.471 3.960 0.003 0.000 0.304 23 G C -1.975 172.572 174.900 -0.589 0.000 1.303 23 G CA -0.767 44.165 45.100 -0.281 0.000 0.825 23 G HN 0.516 nan 8.290 nan 0.000 0.484 24 F N 0.867 120.692 119.950 -0.208 0.000 2.507 24 F HA 0.812 5.340 4.527 0.002 0.000 0.327 24 F C 0.807 176.525 175.800 -0.137 0.000 1.068 24 F CA -0.485 57.382 58.000 -0.221 0.000 0.965 24 F CB 2.544 41.360 39.000 -0.307 0.000 1.192 24 F HN 0.642 nan 8.300 nan 0.000 0.476 25 S N 0.808 116.556 115.700 0.080 0.000 2.627 25 S HA 0.985 5.457 4.470 0.003 0.000 0.283 25 S C -1.213 173.344 174.600 -0.072 0.000 1.127 25 S CA -0.763 57.438 58.200 0.002 0.000 0.863 25 S CB 2.045 65.234 63.200 -0.018 0.000 1.121 25 S HN 1.166 nan 8.310 nan 0.000 0.479 26 A N 1.037 123.784 122.820 -0.122 0.000 2.547 26 A HA 0.871 5.193 4.320 0.003 0.000 0.297 26 A C -0.341 177.134 177.584 -0.181 0.000 1.056 26 A CA -0.491 51.371 52.037 -0.291 0.000 0.688 26 A CB 1.288 20.041 19.000 -0.411 0.000 1.282 26 A HN 1.654 nan 8.150 nan 0.000 0.400 27 T N -1.043 113.402 114.554 -0.182 0.000 2.901 27 T HA 0.913 5.265 4.350 0.003 0.000 0.293 27 T C -0.035 174.686 174.700 0.035 0.000 1.084 27 T CA -0.024 62.048 62.100 -0.046 0.000 1.008 27 T CB 1.671 70.520 68.868 -0.031 0.000 1.170 27 T HN 1.738 nan 8.240 nan 0.000 0.509 28 T N -2.193 112.415 114.554 0.090 0.000 2.864 28 T HA 0.902 5.253 4.350 0.003 0.000 0.289 28 T C 0.360 175.123 174.700 0.105 0.000 1.082 28 T CA -0.190 61.998 62.100 0.148 0.000 1.009 28 T CB 1.603 70.604 68.868 0.221 0.000 1.234 28 T HN 1.164 nan 8.240 nan 0.000 0.526 29 G N -0.392 108.481 108.800 0.121 0.000 3.495 29 G HA2 0.563 4.525 3.960 0.003 0.000 0.178 29 G HA3 0.563 4.525 3.960 0.003 0.000 0.178 29 G C 1.145 176.116 174.900 0.117 0.000 1.262 29 G CA 0.224 45.376 45.100 0.086 0.000 1.096 29 G HN 1.030 nan 8.290 nan 0.000 0.727 30 A N -0.368 122.506 122.820 0.088 0.000 1.897 30 A HA 0.299 4.621 4.320 0.003 0.000 0.215 30 A C 1.117 178.777 177.584 0.127 0.000 1.181 30 A CA 1.654 53.748 52.037 0.095 0.000 0.620 30 A CB -0.328 18.702 19.000 0.049 0.000 0.821 30 A HN 0.449 nan 8.150 nan 0.000 0.443 31 E N -1.679 118.556 120.200 0.058 0.000 2.232 31 E HA 0.588 4.940 4.350 0.003 0.000 0.265 31 E C -0.928 175.667 176.600 -0.009 0.000 1.001 31 E CA -0.673 55.674 56.400 -0.089 0.000 0.870 31 E CB 1.064 30.695 29.700 -0.115 0.000 1.175 31 E HN 0.404 nan 8.360 nan 0.000 0.407 32 F N -0.267 119.685 119.950 0.004 0.000 2.779 32 F HA 0.881 5.410 4.527 0.003 0.000 0.316 32 F C -1.347 174.435 175.800 -0.030 0.000 1.164 32 F CA -0.999 57.006 58.000 0.009 0.000 0.924 32 F CB 0.930 39.934 39.000 0.006 0.000 1.348 32 F HN 0.506 nan 8.300 nan 0.000 0.467 33 A N 0.516 123.462 122.820 0.209 0.000 2.583 33 A HA 0.824 5.146 4.320 0.003 0.000 0.292 33 A C -1.603 175.913 177.584 -0.114 0.000 1.045 33 A CA -0.532 51.497 52.037 -0.014 0.000 0.672 33 A CB 0.597 19.446 19.000 -0.251 0.000 1.283 33 A HN 2.047 nan 8.150 nan 0.000 0.419 34 A N 0.502 123.247 122.820 -0.125 0.000 2.354 34 A HA 0.651 4.972 4.320 0.003 0.000 0.269 34 A C -0.457 176.976 177.584 -0.252 0.000 1.109 34 A CA 0.020 51.995 52.037 -0.102 0.000 0.800 34 A CB -0.167 18.802 19.000 -0.050 0.000 1.045 34 A HN 0.909 nan 8.150 nan 0.000 0.489 35 H N 0.933 119.990 119.070 -0.021 0.000 2.800 35 H HA 0.488 5.046 4.556 0.003 0.000 0.322 35 H C -0.682 174.596 175.328 -0.083 0.000 0.979 35 H CA -0.202 55.814 56.048 -0.053 0.000 1.277 35 H CB 1.198 30.928 29.762 -0.054 0.000 1.484 35 H HN 0.799 nan 8.280 nan 0.000 0.512 36 E N 1.690 121.880 120.200 -0.016 0.000 2.359 36 E HA 0.603 4.955 4.350 0.003 0.000 0.266 36 E C -0.968 175.544 176.600 -0.147 0.000 0.920 36 E CA -1.126 55.231 56.400 -0.070 0.000 0.788 36 E CB 3.016 32.685 29.700 -0.051 0.000 1.279 36 E HN 0.154 nan 8.360 nan 0.000 0.438 37 V N 2.293 122.090 119.914 -0.194 0.000 2.604 37 V HA 0.180 4.302 4.120 0.003 0.000 0.305 37 V C -0.207 175.819 176.094 -0.113 0.000 1.043 37 V CA -0.550 61.592 62.300 -0.263 0.000 0.888 37 V CB 1.576 33.078 31.823 -0.535 0.000 0.995 37 V HN 0.585 nan 8.190 nan 0.000 0.429 38 L N 2.811 123.997 121.223 -0.063 0.000 2.575 38 L HA 0.375 4.716 4.340 0.003 0.000 0.228 38 L C 0.862 177.764 176.870 0.052 0.000 1.075 38 L CA 0.774 55.614 54.840 -0.000 0.000 0.867 38 L CB 0.221 42.282 42.059 0.002 0.000 1.097 38 L HN 0.895 nan 8.230 nan 0.000 0.485 39 S N -2.655 113.095 115.700 0.085 0.000 2.587 39 S HA 0.574 5.045 4.470 0.003 0.000 0.269 39 S C -2.206 172.585 174.600 0.317 0.000 1.154 39 S CA -0.742 57.567 58.200 0.183 0.000 0.824 39 S CB 1.825 65.119 63.200 0.157 0.000 1.118 39 S HN 0.058 nan 8.310 nan 0.000 0.462 40 W N 1.905 123.318 121.300 0.187 0.000 3.256 40 W HA 0.711 5.372 4.660 0.002 0.000 0.324 40 W C -2.547 174.141 176.519 0.281 0.000 1.196 40 W CA -1.434 56.071 57.345 0.267 0.000 1.206 40 W CB 1.336 30.992 29.460 0.326 0.000 1.385 40 W HN 0.908 nan 8.180 nan 0.000 0.522 41 Y N 6.748 127.294 120.300 0.410 0.000 2.477 41 Y HA 0.758 5.310 4.550 0.002 0.000 0.347 41 Y C -2.164 173.815 175.900 0.131 0.000 0.981 41 Y CA -1.819 56.374 58.100 0.155 0.000 1.033 41 Y CB 1.710 40.258 38.460 0.147 0.000 1.245 41 Y HN 0.323 nan 8.280 nan 0.000 0.455 42 F N 4.792 124.058 119.950 -1.139 0.000 2.631 42 F HA 0.581 5.110 4.527 0.003 0.000 0.308 42 F C -1.973 173.358 175.800 -0.783 0.000 1.097 42 F CA -0.497 56.998 58.000 -0.842 0.000 0.952 42 F CB 1.677 40.298 39.000 -0.632 0.000 1.307 42 F HN 0.778 nan 8.300 nan 0.000 0.450 43 H N 2.163 120.466 119.070 -1.278 0.000 3.042 43 H HA 0.590 5.147 4.556 0.002 0.000 0.345 43 H C -1.694 173.130 175.328 -0.840 0.000 1.052 43 H CA -0.208 55.403 56.048 -0.729 0.000 1.311 43 H CB 1.674 31.226 29.762 -0.350 0.000 1.810 43 H HN 0.698 nan 8.280 nan 0.000 0.505 44 S N 3.373 118.535 115.700 -0.895 0.000 2.599 44 S HA 0.665 5.137 4.470 0.003 0.000 0.294 44 S C -0.768 173.516 174.600 -0.527 0.000 1.094 44 S CA -0.968 56.900 58.200 -0.552 0.000 0.931 44 S CB 2.591 65.710 63.200 -0.136 0.000 1.093 44 S HN 0.726 nan 8.310 nan 0.000 0.488 45 E N 0.510 120.534 120.200 -0.292 0.000 2.313 45 E HA 0.527 4.879 4.350 0.003 0.000 0.280 45 E C -2.147 174.386 176.600 -0.112 0.000 0.898 45 E CA -0.661 55.631 56.400 -0.180 0.000 0.803 45 E CB 1.404 31.043 29.700 -0.103 0.000 1.286 45 E HN 0.657 nan 8.360 nan 0.000 0.401 46 L N 4.614 125.776 121.223 -0.102 0.000 2.333 46 L HA 0.778 5.120 4.340 0.003 0.000 0.280 46 L C 0.594 177.424 176.870 -0.066 0.000 1.004 46 L CA 0.002 54.786 54.840 -0.093 0.000 0.820 46 L CB 1.472 43.452 42.059 -0.132 0.000 1.247 46 L HN 0.752 nan 8.230 nan 0.000 0.416 47 A N 4.048 126.838 122.820 -0.050 0.000 1.841 47 A HA 0.132 4.454 4.320 0.003 0.000 0.216 47 A C 1.615 179.177 177.584 -0.036 0.000 1.199 47 A CA 1.262 53.279 52.037 -0.034 0.000 0.621 47 A CB -1.517 17.467 19.000 -0.027 0.000 0.835 47 A HN 1.868 nan 8.150 nan 0.000 0.445 48 G N -1.902 106.871 108.800 -0.044 0.000 2.379 48 G HA2 -0.219 3.742 3.960 0.003 0.000 0.297 48 G HA3 -0.219 3.742 3.960 0.003 0.000 0.297 48 G C 0.534 175.420 174.900 -0.023 0.000 1.004 48 G CA 1.873 46.950 45.100 -0.039 0.000 0.921 48 G HN 1.427 nan 8.290 nan 0.000 0.511 49 T N -3.382 111.160 114.554 -0.020 0.000 3.680 49 T HA 0.274 4.625 4.350 0.003 0.000 0.212 49 T C 1.883 176.575 174.700 -0.013 0.000 0.820 49 T CA 1.546 63.639 62.100 -0.013 0.000 1.037 49 T CB -0.427 68.436 68.868 -0.009 0.000 1.004 49 T HN 0.614 nan 8.240 nan 0.000 0.339 50 S N -0.537 115.154 115.700 -0.014 0.000 2.460 50 S HA 0.515 4.987 4.470 0.003 0.000 0.185 50 S C 1.359 175.950 174.600 -0.015 0.000 0.908 50 S CA 1.539 59.731 58.200 -0.012 0.000 0.894 50 S CB -0.011 63.183 63.200 -0.009 0.000 0.855 50 S HN 0.517 nan 8.310 nan 0.000 0.574 51 S N 0.011 115.701 115.700 -0.017 0.000 3.556 51 S HA 0.113 4.584 4.470 0.003 0.000 0.136 51 S C -0.427 174.161 174.600 -0.019 0.000 0.816 51 S CA -0.122 58.067 58.200 -0.019 0.000 1.420 51 S CB -0.650 62.542 63.200 -0.014 0.000 1.235 51 S HN 0.802 nan 8.310 nan 0.000 0.338 52 N N 0.000 118.691 118.700 -0.014 0.000 1.763 52 N HA 0.000 4.742 4.740 0.003 0.000 0.220 52 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 52 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 52 N HN 0.000 nan 8.380 nan 0.000 0.667