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 1ccn_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTccPSIVAR SNFNVcRLPG TPEALcATYT GcIIIPGATc PGDYAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.660 174.700 -0.066 0.000 1.109 1 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 1 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 2 T N 0.219 114.701 114.554 -0.120 0.000 3.579 2 T HA 0.428 2.374 4.350 -4.006 0.000 0.328 2 T C 0.451 174.972 174.700 -0.299 0.000 1.481 2 T CA -0.640 61.301 62.100 -0.264 0.000 1.144 2 T CB -1.642 66.975 68.868 -0.419 0.000 1.205 2 T HN 0.816 nan 8.240 nan 0.000 0.812 3 c N 3.235 121.755 118.600 -0.133 0.000 2.442 3 c HA 0.479 2.646 4.570 -4.006 0.000 0.362 3 c C 1.025 175.206 174.090 0.152 0.000 1.242 3 c CA -1.102 55.226 56.329 -0.002 0.000 1.741 3 c CB -1.941 40.600 42.510 0.051 0.000 2.378 3 c HN 0.847 nan 8.230 nan 0.000 0.549 4 c N 6.525 125.149 118.600 0.040 0.000 2.391 4 c HA 0.443 2.610 4.570 -4.006 0.000 0.339 4 c C -0.328 173.664 174.090 -0.163 0.000 1.205 4 c CA -0.898 55.433 56.329 0.003 0.000 1.937 4 c CB 1.776 44.236 42.510 -0.083 0.000 2.341 4 c HN 0.671 nan 8.230 nan 0.000 0.516 5 P HA -0.041 nan 4.420 nan 0.000 0.217 5 P C 0.251 177.385 177.300 -0.277 0.000 1.154 5 P CA 1.209 63.925 63.100 -0.639 0.000 0.841 5 P CB 0.208 31.372 31.700 -0.893 0.000 0.788 6 S N -1.795 113.805 115.700 -0.167 0.000 2.600 6 S HA 0.426 2.493 4.470 -4.006 0.000 0.300 6 S C 1.217 175.786 174.600 -0.052 0.000 1.087 6 S CA -0.834 57.310 58.200 -0.093 0.000 0.965 6 S CB 0.975 64.135 63.200 -0.067 0.000 1.089 6 S HN -0.122 nan 8.310 nan 0.000 0.496 7 I N 1.170 121.719 120.570 -0.035 0.000 2.335 7 I HA -0.148 1.618 4.170 -4.006 0.000 0.251 7 I C 2.015 178.133 176.117 0.001 0.000 1.129 7 I CA 0.950 62.241 61.300 -0.016 0.000 1.402 7 I CB -0.622 37.370 38.000 -0.013 0.000 1.069 7 I HN 0.505 nan 8.210 nan 0.000 0.424 8 V N 1.194 121.108 119.914 0.000 0.000 2.379 8 V HA -0.202 1.514 4.120 -4.006 0.000 0.245 8 V C 2.784 178.897 176.094 0.033 0.000 1.044 8 V CA 1.856 64.165 62.300 0.014 0.000 1.036 8 V CB -0.967 30.860 31.823 0.006 0.000 0.664 8 V HN 0.471 nan 8.190 nan 0.000 0.453 9 A N 0.306 123.141 122.820 0.025 0.000 1.930 9 A HA -0.212 1.704 4.320 -4.006 0.000 0.217 9 A C 2.307 179.962 177.584 0.117 0.000 1.175 9 A CA 1.949 54.023 52.037 0.062 0.000 0.627 9 A CB -0.474 18.546 19.000 0.033 0.000 0.815 9 A HN 0.432 nan 8.150 nan 0.000 0.443 10 R N 1.082 121.622 120.500 0.067 0.000 2.075 10 R HA -0.101 1.836 4.340 -4.006 0.000 0.232 10 R C 2.442 178.822 176.300 0.134 0.000 1.126 10 R CA 2.292 58.439 56.100 0.078 0.000 0.963 10 R CB -0.823 29.474 30.300 -0.006 0.000 0.858 10 R HN 0.584 nan 8.270 nan 0.000 0.435 11 S N 0.056 115.806 115.700 0.083 0.000 2.382 11 S HA -0.104 1.962 4.470 -4.006 0.000 0.228 11 S C 1.641 176.292 174.600 0.085 0.000 1.027 11 S CA 1.347 59.592 58.200 0.075 0.000 0.991 11 S CB -0.589 62.636 63.200 0.043 0.000 0.823 11 S HN 0.361 nan 8.310 nan 0.000 0.469 12 N N 1.305 120.059 118.700 0.090 0.000 2.120 12 N HA 0.046 2.383 4.740 -4.006 0.000 0.188 12 N C 1.268 176.833 175.510 0.093 0.000 1.024 12 N CA 1.207 54.304 53.050 0.079 0.000 0.852 12 N CB -0.704 37.827 38.487 0.073 0.000 1.003 12 N HN 0.461 nan 8.380 nan 0.000 0.424 13 F N 1.638 121.600 119.950 0.019 0.000 2.095 13 F HA -0.170 4.390 4.527 0.056 0.000 0.298 13 F C 1.592 177.395 175.800 0.005 0.000 1.104 13 F CA 1.553 59.565 58.000 0.019 0.000 1.232 13 F CB -0.422 38.595 39.000 0.028 0.000 0.987 13 F HN 0.080 nan 8.300 nan 0.000 0.475 14 N N -0.551 118.300 118.700 0.251 0.000 2.244 14 N HA -0.142 2.195 4.740 -4.006 0.000 0.183 14 N C 1.757 177.286 175.510 0.032 0.000 1.016 14 N CA 1.299 54.435 53.050 0.144 0.000 0.866 14 N CB -0.210 38.353 38.487 0.127 0.000 0.980 14 N HN 0.155 nan 8.380 nan 0.000 0.430 15 V N 0.546 120.468 119.914 0.014 0.000 2.307 15 V HA -0.259 1.457 4.120 -4.006 0.000 0.245 15 V C 2.535 178.586 176.094 -0.071 0.000 1.045 15 V CA 1.226 63.514 62.300 -0.019 0.000 1.024 15 V CB -0.653 31.166 31.823 -0.006 0.000 0.651 15 V HN 0.570 nan 8.190 nan 0.000 0.449 16 c N 0.580 119.105 118.600 -0.125 0.000 2.398 16 c HA -0.174 1.993 4.570 -4.006 0.000 0.279 16 c C 2.658 176.608 174.090 -0.234 0.000 1.250 16 c CA 1.216 57.409 56.329 -0.227 0.000 1.786 16 c CB -1.110 41.191 42.510 -0.349 0.000 2.018 16 c HN 0.451 nan 8.230 nan 0.000 0.494 17 R N 0.311 120.694 120.500 -0.195 0.000 2.359 17 R HA 0.284 2.221 4.340 -4.006 0.000 0.231 17 R C 1.822 178.087 176.300 -0.059 0.000 0.913 17 R CA 0.071 56.093 56.100 -0.131 0.000 1.075 17 R CB -0.721 29.527 30.300 -0.087 0.000 1.087 17 R HN 0.622 nan 8.270 nan 0.000 0.515 18 L N 1.357 122.547 121.223 -0.054 0.000 2.079 18 L HA -0.138 1.798 4.340 -4.006 0.000 0.210 18 L C -0.341 176.508 176.870 -0.036 0.000 1.081 18 L CA 1.442 56.262 54.840 -0.033 0.000 0.752 18 L CB -1.159 40.883 42.059 -0.028 0.000 0.896 18 L HN 0.123 nan 8.230 nan 0.000 0.433 19 P HA -0.078 nan 4.420 nan 0.000 0.225 19 P C 0.881 178.159 177.300 -0.037 0.000 1.148 19 P CA 1.390 64.463 63.100 -0.045 0.000 0.779 19 P CB -0.036 31.628 31.700 -0.060 0.000 0.780 20 G N -0.638 108.140 108.800 -0.037 0.000 2.289 20 G HA2 -0.198 1.358 3.960 -4.006 0.000 0.280 20 G HA3 -0.198 1.358 3.960 -4.006 0.000 0.280 20 G C 0.350 175.235 174.900 -0.025 0.000 1.089 20 G CA 0.586 45.673 45.100 -0.021 0.000 0.939 20 G HN 0.391 nan 8.290 nan 0.000 0.499 21 T N -0.993 113.534 114.554 -0.044 0.000 3.482 21 T HA 0.285 2.231 4.350 -4.006 0.000 0.195 21 T C -2.334 172.331 174.700 -0.059 0.000 0.940 21 T CA 0.615 62.688 62.100 -0.044 0.000 1.044 21 T CB 0.410 69.251 68.868 -0.045 0.000 1.209 21 T HN 0.286 nan 8.240 nan 0.000 0.318 22 P HA 0.463 nan 4.420 nan 0.000 0.225 22 P C -0.010 177.210 177.300 -0.134 0.000 1.830 22 P CA 0.103 63.136 63.100 -0.111 0.000 1.051 22 P CB 0.323 31.931 31.700 -0.152 0.000 1.929 23 E N 1.621 121.790 120.200 -0.052 0.000 2.070 23 E HA -0.207 1.740 4.350 -4.006 0.000 0.197 23 E C 2.000 178.642 176.600 0.070 0.000 1.004 23 E CA 1.804 58.224 56.400 0.032 0.000 0.805 23 E CB -0.261 29.526 29.700 0.145 0.000 0.744 23 E HN 0.452 nan 8.360 nan 0.000 0.451 24 A N 0.758 123.610 122.820 0.053 0.000 1.969 24 A HA -0.112 1.805 4.320 -4.006 0.000 0.218 24 A C 2.148 179.771 177.584 0.065 0.000 1.169 24 A CA 0.912 52.996 52.037 0.078 0.000 0.635 24 A CB -0.431 18.605 19.000 0.059 0.000 0.810 24 A HN 0.119 nan 8.150 nan 0.000 0.445 25 L N -0.855 120.362 121.223 -0.011 0.000 2.072 25 L HA -0.195 1.742 4.340 -4.006 0.000 0.205 25 L C 2.660 179.467 176.870 -0.105 0.000 1.079 25 L CA 1.009 55.832 54.840 -0.030 0.000 0.752 25 L CB -0.737 41.207 42.059 -0.192 0.000 0.906 25 L HN 0.466 nan 8.230 nan 0.000 0.436 26 c N 0.088 118.505 118.600 -0.305 0.000 2.401 26 c HA -0.229 1.938 4.570 -4.006 0.000 0.276 26 c C 3.156 177.142 174.090 -0.174 0.000 1.233 26 c CA 0.717 56.694 56.329 -0.587 0.000 1.753 26 c CB -1.266 40.374 42.510 -1.450 0.000 2.029 26 c HN 0.628 nan 8.230 nan 0.000 0.478 27 A N 1.485 124.425 122.820 0.199 0.000 1.873 27 A HA -0.255 1.661 4.320 -4.006 0.000 0.218 27 A C 2.330 180.069 177.584 0.258 0.000 1.193 27 A CA 3.243 55.509 52.037 0.382 0.000 0.629 27 A CB -1.388 17.804 19.000 0.319 0.000 0.826 27 A HN 0.704 nan 8.150 nan 0.000 0.447 28 T N -3.498 111.188 114.554 0.219 0.000 2.737 28 T HA -0.187 1.759 4.350 -4.006 0.000 0.265 28 T C 1.798 176.617 174.700 0.198 0.000 1.038 28 T CA 1.629 63.840 62.100 0.186 0.000 1.144 28 T CB -0.654 68.320 68.868 0.177 0.000 0.866 28 T HN 0.401 nan 8.240 nan 0.000 0.434 29 Y N 2.838 123.148 120.300 0.017 0.000 2.352 29 Y HA 0.047 2.187 4.550 -4.016 0.000 0.292 29 Y C 2.794 178.711 175.900 0.027 0.000 1.136 29 Y CA 1.323 59.424 58.100 0.002 0.000 1.227 29 Y CB -0.440 37.998 38.460 -0.037 0.000 0.991 29 Y HN 0.541 nan 8.280 nan 0.000 0.545 30 T N -4.444 110.243 114.554 0.221 0.000 3.132 30 T HA 0.405 2.352 4.350 -4.006 0.000 0.274 30 T C 1.301 176.115 174.700 0.190 0.000 1.011 30 T CA 0.131 62.347 62.100 0.194 0.000 0.899 30 T CB -0.041 68.966 68.868 0.232 0.000 1.089 30 T HN 0.361 nan 8.240 nan 0.000 0.543 31 G N 0.958 109.867 108.800 0.182 0.000 2.295 31 G HA2 -0.228 1.329 3.960 -4.006 0.000 0.287 31 G HA3 -0.228 1.329 3.960 -4.006 0.000 0.287 31 G C 0.127 175.178 174.900 0.251 0.000 1.055 31 G CA -0.078 45.127 45.100 0.175 0.000 0.922 31 G HN 0.746 nan 8.290 nan 0.000 0.503 32 c N -0.325 118.448 118.600 0.288 0.000 2.470 32 c HA 0.829 2.995 4.570 -4.006 0.000 0.341 32 c C 0.769 174.991 174.090 0.220 0.000 1.190 32 c CA -0.694 55.815 56.329 0.300 0.000 1.904 32 c CB 1.330 43.970 42.510 0.216 0.000 2.354 32 c HN 0.815 nan 8.230 nan 0.000 0.509 33 I N 0.010 120.653 120.570 0.121 0.000 2.382 33 I HA 0.583 2.349 4.170 -4.006 0.000 0.285 33 I C -0.917 175.180 176.117 -0.033 0.000 1.007 33 I CA -0.308 60.974 61.300 -0.031 0.000 1.142 33 I CB 0.588 38.432 38.000 -0.259 0.000 1.289 33 I HN 0.494 nan 8.210 nan 0.000 0.453 34 I N 7.774 128.349 120.570 0.010 0.000 2.308 34 I HA 0.254 2.021 4.170 -4.006 0.000 0.293 34 I C -0.058 176.048 176.117 -0.018 0.000 1.078 34 I CA -0.282 61.022 61.300 0.006 0.000 1.292 34 I CB 0.470 38.507 38.000 0.061 0.000 1.423 34 I HN 0.598 nan 8.210 nan 0.000 0.493 35 I N 4.878 125.426 120.570 -0.038 0.000 2.404 35 I HA 0.486 2.252 4.170 -4.006 0.000 0.293 35 I C -2.100 174.001 176.117 -0.026 0.000 0.992 35 I CA -2.133 59.142 61.300 -0.042 0.000 1.149 35 I CB 0.917 38.877 38.000 -0.066 0.000 1.315 35 I HN 0.195 nan 8.210 nan 0.000 0.446 36 P HA -0.078 nan 4.420 nan 0.000 0.217 36 P C 0.855 178.146 177.300 -0.014 0.000 1.148 36 P CA 1.070 64.162 63.100 -0.013 0.000 0.828 36 P CB -0.120 31.573 31.700 -0.012 0.000 0.783 37 G N -0.067 108.722 108.800 -0.019 0.000 2.265 37 G HA2 0.115 1.672 3.960 -4.006 0.000 0.240 37 G HA3 0.115 1.672 3.960 -4.006 0.000 0.240 37 G C 1.171 176.061 174.900 -0.016 0.000 1.270 37 G CA 0.261 45.350 45.100 -0.018 0.000 0.901 37 G HN 0.243 nan 8.290 nan 0.000 0.507 38 A N 2.227 125.040 122.820 -0.012 0.000 2.216 38 A HA 0.305 2.221 4.320 -4.006 0.000 0.214 38 A C 1.426 179.003 177.584 -0.012 0.000 1.160 38 A CA 1.672 53.702 52.037 -0.010 0.000 0.725 38 A CB -0.053 18.943 19.000 -0.007 0.000 0.784 38 A HN 0.811 nan 8.150 nan 0.000 0.472 39 T N -2.593 111.953 114.554 -0.013 0.000 2.792 39 T HA 0.445 2.391 4.350 -4.006 0.000 0.303 39 T C -1.294 173.399 174.700 -0.012 0.000 1.310 39 T CA -0.453 61.640 62.100 -0.011 0.000 1.007 39 T CB 1.107 69.971 68.868 -0.007 0.000 1.335 39 T HN 0.104 nan 8.240 nan 0.000 0.504 40 c N 3.355 121.953 118.600 -0.005 0.000 2.358 40 c HA 0.656 2.823 4.570 -4.006 0.000 0.342 40 c C -2.008 172.096 174.090 0.023 0.000 1.234 40 c CA -1.068 55.266 56.329 0.009 0.000 1.969 40 c CB 0.494 43.015 42.510 0.018 0.000 2.346 40 c HN 0.718 nan 8.230 nan 0.000 0.525 41 P HA 0.109 nan 4.420 nan 0.000 0.267 41 P C 0.943 178.289 177.300 0.076 0.000 1.201 41 P CA 0.482 63.612 63.100 0.049 0.000 0.775 41 P CB 0.403 32.138 31.700 0.058 0.000 0.854 42 G N 2.130 110.964 108.800 0.056 0.000 2.469 42 G HA2 -0.265 1.291 3.960 -4.006 0.000 0.220 42 G HA3 -0.265 1.291 3.960 -4.006 0.000 0.220 42 G C 0.898 175.832 174.900 0.056 0.000 1.136 42 G CA 0.967 46.094 45.100 0.045 0.000 0.759 42 G HN 0.667 nan 8.290 nan 0.000 0.562 43 D N -1.498 118.965 120.400 0.105 0.000 2.349 43 D HA 0.020 2.256 4.640 -4.006 0.000 0.215 43 D C 0.417 176.755 176.300 0.064 0.000 1.016 43 D CA 0.018 54.075 54.000 0.096 0.000 0.870 43 D CB -0.169 40.716 40.800 0.142 0.000 0.917 43 D HN 0.389 nan 8.370 nan 0.000 0.524 44 Y N 0.728 121.016 120.300 -0.019 0.000 2.698 44 Y HA 0.490 2.609 4.550 -4.051 0.000 0.261 44 Y C 0.127 176.003 175.900 -0.040 0.000 1.104 44 Y CA -0.802 57.281 58.100 -0.029 0.000 1.145 44 Y CB 0.915 39.356 38.460 -0.031 0.000 1.191 44 Y HN 0.051 nan 8.280 nan 0.000 0.564 45 A N 0.927 123.774 122.820 0.046 0.000 2.322 45 A HA 0.554 2.471 4.320 -4.006 0.000 0.327 45 A C -0.386 177.188 177.584 -0.016 0.000 1.394 45 A CA -0.402 51.644 52.037 0.016 0.000 0.921 45 A CB -0.033 18.978 19.000 0.017 0.000 1.153 45 A HN 0.528 nan 8.150 nan 0.000 0.523 46 N N 0.000 118.684 118.700 -0.026 0.000 1.763 46 N HA 0.000 2.336 4.740 -4.006 0.000 0.220 46 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 46 N CB 0.000 38.460 38.487 -0.045 0.000 1.341 46 N HN 0.000 nan 8.380 nan 0.000 0.667