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 2zxw_1_X DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.573 177.584 -0.018 0.000 1.274 6 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 6 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 7 P HA 0.381 nan 4.420 nan 0.000 0.267 7 P C -0.765 176.499 177.300 -0.061 0.000 1.209 7 P CA 0.312 63.378 63.100 -0.056 0.000 0.763 7 P CB 0.493 32.139 31.700 -0.089 0.000 0.816 8 D N 1.284 121.655 120.400 -0.048 0.000 2.511 8 D HA 0.016 4.656 4.640 -0.000 0.000 0.276 8 D C 0.996 177.236 176.300 -0.100 0.000 1.220 8 D CA -0.748 53.226 54.000 -0.044 0.000 1.077 8 D CB -0.064 40.726 40.800 -0.017 0.000 1.126 8 D HN 0.232 nan 8.370 nan 0.000 0.583 9 F N 0.134 119.926 119.950 -0.263 0.000 2.091 9 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 9 F C 2.263 177.933 175.800 -0.217 0.000 1.103 9 F CA 1.904 59.770 58.000 -0.223 0.000 1.228 9 F CB -0.116 38.727 39.000 -0.261 0.000 0.984 9 F HN 0.317 nan 8.300 nan 0.000 0.477 10 H N -0.760 118.427 119.070 0.196 0.000 2.462 10 H HA -0.079 4.477 4.556 -0.000 0.000 0.292 10 H C 1.684 176.985 175.328 -0.044 0.000 1.049 10 H CA 1.307 57.420 56.048 0.109 0.000 1.334 10 H CB -0.602 29.244 29.762 0.141 0.000 1.404 10 H HN 0.356 nan 8.280 nan 0.000 0.544 11 D N 1.379 121.760 120.400 -0.032 0.000 2.103 11 D HA -0.069 4.571 4.640 -0.000 0.000 0.199 11 D C 2.061 178.222 176.300 -0.231 0.000 0.978 11 D CA 0.788 54.732 54.000 -0.093 0.000 0.829 11 D CB 0.104 40.860 40.800 -0.073 0.000 0.981 11 D HN 0.380 nan 8.370 nan 0.000 0.464 12 K N -0.192 119.940 120.400 -0.447 0.000 2.025 12 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 12 K C 1.409 177.527 176.600 -0.804 0.000 1.049 12 K CA 1.106 56.931 56.287 -0.769 0.000 0.933 12 K CB -0.067 31.680 32.500 -1.256 0.000 0.714 12 K HN 0.253 nan 8.250 nan 0.000 0.438 13 Y N -0.713 119.364 120.300 -0.372 0.000 2.500 13 Y HA 0.287 4.837 4.550 0.000 0.000 0.246 13 Y C 2.045 177.837 175.900 -0.180 0.000 1.146 13 Y CA -0.393 57.487 58.100 -0.366 0.000 1.230 13 Y CB -0.321 37.719 38.460 -0.700 0.000 1.214 13 Y HN 0.039 nan 8.280 nan 0.000 0.526 14 G N 1.465 110.268 108.800 0.006 0.000 2.553 14 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 14 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 14 G C 1.642 176.589 174.900 0.078 0.000 1.195 14 G CA 1.584 46.747 45.100 0.105 0.000 0.779 14 G HN 0.359 nan 8.290 nan 0.000 0.577 15 N N 1.149 119.873 118.700 0.040 0.000 2.244 15 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 15 N C 2.536 178.073 175.510 0.045 0.000 1.016 15 N CA 1.074 54.145 53.050 0.036 0.000 0.866 15 N CB -0.194 38.302 38.487 0.016 0.000 0.980 15 N HN 0.378 nan 8.380 nan 0.000 0.430 16 A N 1.229 124.080 122.820 0.052 0.000 1.854 16 A HA -0.044 4.276 4.320 -0.000 0.000 0.214 16 A C 2.559 180.182 177.584 0.065 0.000 1.192 16 A CA 0.977 53.047 52.037 0.055 0.000 0.611 16 A CB -0.858 18.178 19.000 0.060 0.000 0.832 16 A HN 0.050 nan 8.150 nan 0.000 0.442 17 V N 0.026 119.992 119.914 0.088 0.000 2.278 17 V HA -0.293 3.826 4.120 -0.000 0.000 0.251 17 V C 2.538 178.690 176.094 0.097 0.000 1.062 17 V CA 2.242 64.606 62.300 0.106 0.000 1.038 17 V CB -0.915 31.014 31.823 0.176 0.000 0.646 17 V HN 0.602 nan 8.190 nan 0.000 0.447 18 L N 0.668 121.945 121.223 0.090 0.000 1.989 18 L HA -0.132 4.208 4.340 -0.000 0.000 0.211 18 L C 2.372 179.284 176.870 0.070 0.000 1.071 18 L CA 2.638 57.523 54.840 0.075 0.000 0.749 18 L CB -0.972 41.123 42.059 0.060 0.000 0.890 18 L HN 0.236 nan 8.230 nan 0.000 0.431 19 A N -2.118 120.739 122.820 0.062 0.000 1.930 19 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 19 A C 2.352 179.980 177.584 0.073 0.000 1.176 19 A CA 1.504 53.576 52.037 0.058 0.000 0.632 19 A CB -0.683 18.345 19.000 0.046 0.000 0.819 19 A HN 0.500 nan 8.150 nan 0.000 0.445 20 S N -0.248 115.497 115.700 0.074 0.000 2.371 20 S HA -0.001 4.469 4.470 -0.000 0.000 0.224 20 S C 2.093 176.773 174.600 0.133 0.000 1.029 20 S CA 0.969 59.220 58.200 0.085 0.000 0.978 20 S CB -0.580 62.650 63.200 0.050 0.000 0.833 20 S HN 0.729 nan 8.310 nan 0.000 0.466 21 G N 1.661 110.537 108.800 0.127 0.000 2.480 21 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 21 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 21 G C 1.592 176.613 174.900 0.203 0.000 1.200 21 G CA 1.050 46.257 45.100 0.178 0.000 0.782 21 G HN 0.576 nan 8.290 nan 0.000 0.554 22 A N -0.275 122.624 122.820 0.132 0.000 1.933 22 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 22 A C 2.515 180.164 177.584 0.108 0.000 1.175 22 A CA 2.494 54.590 52.037 0.099 0.000 0.628 22 A CB -0.884 18.154 19.000 0.064 0.000 0.814 22 A HN 0.335 nan 8.150 nan 0.000 0.444 23 T N -1.003 113.626 114.554 0.126 0.000 2.668 23 T HA -0.093 4.257 4.350 -0.000 0.000 0.262 23 T C 1.609 176.411 174.700 0.170 0.000 1.045 23 T CA 1.524 63.699 62.100 0.124 0.000 1.152 23 T CB -0.427 68.505 68.868 0.107 0.000 0.864 23 T HN 0.478 nan 8.240 nan 0.000 0.419 24 F N 1.335 121.322 119.950 0.061 0.000 2.087 24 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 24 F C 2.663 178.533 175.800 0.117 0.000 1.100 24 F CA 1.273 59.314 58.000 0.069 0.000 1.226 24 F CB -1.012 38.024 39.000 0.059 0.000 0.983 24 F HN 0.274 nan 8.300 nan 0.000 0.479 25 C N -0.341 118.998 119.300 0.065 0.000 2.413 25 C HA -0.136 4.324 4.460 -0.000 0.000 0.276 25 C C 2.772 177.819 174.990 0.094 0.000 1.236 25 C CA 1.538 60.583 59.018 0.045 0.000 1.735 25 C CB -1.354 26.470 27.740 0.139 0.000 2.031 25 C HN 0.394 nan 8.230 nan 0.000 0.474 26 V N 1.382 121.336 119.914 0.066 0.000 2.427 26 V HA -0.080 4.040 4.120 -0.000 0.000 0.248 26 V C 2.851 178.993 176.094 0.079 0.000 1.051 26 V CA 2.053 64.398 62.300 0.074 0.000 1.048 26 V CB -1.235 30.616 31.823 0.046 0.000 0.666 26 V HN 0.695 nan 8.190 nan 0.000 0.456 27 A N -0.346 122.489 122.820 0.026 0.000 1.855 27 A HA -0.172 4.147 4.320 -0.000 0.000 0.215 27 A C 2.451 180.035 177.584 -0.001 0.000 1.191 27 A CA 2.046 54.094 52.037 0.019 0.000 0.613 27 A CB -0.810 18.198 19.000 0.012 0.000 0.829 27 A HN 0.351 nan 8.150 nan 0.000 0.442 28 V N -1.659 118.162 119.914 -0.156 0.000 2.548 28 V HA -0.186 3.934 4.120 -0.000 0.000 0.249 28 V C 2.039 178.088 176.094 -0.075 0.000 1.055 28 V CA 1.821 64.001 62.300 -0.201 0.000 1.065 28 V CB -0.626 30.882 31.823 -0.525 0.000 0.681 28 V HN 0.717 nan 8.190 nan 0.000 0.462 29 W N -0.348 120.913 121.300 -0.066 0.000 2.379 29 W HA -0.053 4.607 4.660 -0.000 0.000 0.307 29 W C 2.525 179.070 176.519 0.044 0.000 1.200 29 W CA 2.000 59.345 57.345 -0.000 0.000 1.297 29 W CB -0.804 28.644 29.460 -0.020 0.000 1.140 29 W HN 0.023 nan 8.180 nan 0.000 0.507 30 V N -0.121 119.934 119.914 0.235 0.000 2.282 30 V HA -0.376 3.744 4.120 -0.000 0.000 0.249 30 V C 1.896 178.072 176.094 0.137 0.000 1.057 30 V CA 2.226 64.618 62.300 0.153 0.000 1.032 30 V CB -1.195 30.694 31.823 0.111 0.000 0.645 30 V HN 0.294 nan 8.190 nan 0.000 0.447 31 Y N -0.140 120.176 120.300 0.026 0.000 2.128 31 Y HA -0.311 4.239 4.550 -0.000 0.000 0.284 31 Y C 2.582 178.489 175.900 0.011 0.000 1.154 31 Y CA 2.503 60.607 58.100 0.006 0.000 1.149 31 Y CB -0.182 38.262 38.460 -0.027 0.000 0.976 31 Y HN 0.185 nan 8.280 nan 0.000 0.505 32 M N -0.114 119.516 119.600 0.050 0.000 2.117 32 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 32 M C 2.188 178.516 176.300 0.047 0.000 1.065 32 M CA 2.122 57.399 55.300 -0.038 0.000 1.114 32 M CB -0.410 32.128 32.600 -0.104 0.000 1.361 32 M HN 0.428 nan 8.290 nan 0.000 0.408 33 A N -0.468 122.469 122.820 0.195 0.000 2.067 33 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 33 A C 1.846 179.631 177.584 0.335 0.000 1.158 33 A CA 2.034 54.321 52.037 0.417 0.000 0.661 33 A CB -0.712 18.440 19.000 0.253 0.000 0.801 33 A HN 0.725 nan 8.150 nan 0.000 0.452 34 T N -5.986 108.626 114.554 0.096 0.000 3.009 34 T HA 0.167 4.517 4.350 -0.000 0.000 0.267 34 T C 1.021 175.679 174.700 -0.070 0.000 0.942 34 T CA 0.035 62.163 62.100 0.047 0.000 0.883 34 T CB 0.243 69.126 68.868 0.025 0.000 1.192 34 T HN 0.252 nan 8.240 nan 0.000 0.524 35 Q N 1.001 120.653 119.800 -0.246 0.000 2.189 35 Q HA 0.434 4.774 4.340 -0.000 0.000 0.223 35 Q C 1.504 177.291 176.000 -0.355 0.000 0.828 35 Q CA 0.137 55.730 55.803 -0.350 0.000 0.967 35 Q CB 1.028 29.415 28.738 -0.584 0.000 1.139 35 Q HN 0.818 nan 8.270 nan 0.000 0.497 36 I N -4.496 115.906 120.570 -0.281 0.000 4.154 36 I HA 0.482 4.652 4.170 -0.000 0.000 0.334 36 I C 0.622 176.662 176.117 -0.128 0.000 1.371 36 I CA 0.167 61.349 61.300 -0.198 0.000 1.110 36 I CB 0.539 38.427 38.000 -0.185 0.000 1.085 36 I HN 0.057 nan 8.210 nan 0.000 0.398 37 G N 3.070 111.804 108.800 -0.110 0.000 2.291 37 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.271 37 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.271 37 G C -0.186 174.631 174.900 -0.140 0.000 1.099 37 G CA -0.063 44.982 45.100 -0.092 0.000 0.919 37 G HN 0.484 nan 8.290 nan 0.000 0.496 38 I N 0.041 120.489 120.570 -0.203 0.000 2.474 38 I HA 0.276 4.446 4.170 -0.000 0.000 0.287 38 I C 0.695 176.561 176.117 -0.419 0.000 1.048 38 I CA -0.499 60.567 61.300 -0.390 0.000 1.383 38 I CB 1.210 38.820 38.000 -0.649 0.000 1.412 38 I HN 0.211 nan 8.210 nan 0.000 0.531 39 E N 5.495 125.482 120.200 -0.355 0.000 2.052 39 E HA 0.080 4.430 4.350 -0.000 0.000 0.283 39 E C -0.255 176.174 176.600 -0.286 0.000 1.071 39 E CA -0.008 56.257 56.400 -0.225 0.000 0.851 39 E CB 0.380 30.007 29.700 -0.121 0.000 1.066 39 E HN 0.373 nan 8.360 nan 0.000 0.396 40 W N 3.210 124.505 121.300 -0.007 0.000 2.770 40 W HA 0.101 4.761 4.660 0.000 0.000 0.256 40 W C 0.498 177.016 176.519 -0.002 0.000 1.291 40 W CA 0.014 57.359 57.345 -0.001 0.000 1.396 40 W CB -0.046 29.415 29.460 0.002 0.000 1.114 40 W HN 0.610 nan 8.180 nan 0.000 0.637 41 N N 0.606 119.408 118.700 0.170 0.000 2.671 41 N HA -0.143 4.597 4.740 -0.000 0.000 0.261 41 N C -2.268 173.308 175.510 0.111 0.000 1.053 41 N CA 0.469 53.582 53.050 0.105 0.000 0.732 41 N CB -0.575 37.948 38.487 0.060 0.000 0.887 41 N HN 0.014 nan 8.380 nan 0.000 0.546 42 P HA 0.168 nan 4.420 nan 0.000 0.277 42 P C -0.183 177.143 177.300 0.044 0.000 1.271 42 P CA -0.496 62.649 63.100 0.074 0.000 0.795 42 P CB 0.715 32.450 31.700 0.058 0.000 1.101 43 S N 0.415 116.132 115.700 0.028 0.000 2.549 43 S HA 0.102 4.572 4.470 -0.000 0.000 0.286 43 S C -1.432 173.179 174.600 0.017 0.000 1.314 43 S CA -0.959 57.252 58.200 0.018 0.000 1.062 43 S CB -0.362 62.844 63.200 0.011 0.000 0.865 43 S HN 0.232 nan 8.310 nan 0.000 0.498 44 P HA 0.006 nan 4.420 nan 0.000 0.223 44 P C -0.066 177.241 177.300 0.012 0.000 1.151 44 P CA 0.225 63.334 63.100 0.014 0.000 0.787 44 P CB -0.046 31.661 31.700 0.011 0.000 0.788 45 V N 0.812 120.732 119.914 0.009 0.000 2.506 45 V HA 0.105 4.225 4.120 -0.000 0.000 0.296 45 V C 1.817 177.915 176.094 0.007 0.000 1.004 45 V CA 1.839 64.143 62.300 0.008 0.000 1.150 45 V CB -0.897 30.929 31.823 0.005 0.000 0.911 45 V HN 0.572 nan 8.190 nan 0.000 0.476 46 G N 5.196 114.001 108.800 0.008 0.000 2.189 46 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.267 46 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.267 46 G C 0.853 175.758 174.900 0.008 0.000 0.975 46 G CA 0.957 46.061 45.100 0.007 0.000 0.644 46 G HN 0.924 nan 8.290 nan 0.000 0.537 47 R N -1.258 119.248 120.500 0.010 0.000 2.310 47 R HA 0.592 4.932 4.340 -0.000 0.000 0.199 47 R C 0.666 176.975 176.300 0.015 0.000 0.891 47 R CA 0.478 56.585 56.100 0.012 0.000 1.060 47 R CB 0.296 30.604 30.300 0.012 0.000 1.188 47 R HN 0.365 nan 8.270 nan 0.000 0.607 48 V N 2.182 122.105 119.914 0.016 0.000 2.481 48 V HA 0.327 4.447 4.120 -0.000 0.000 0.286 48 V C -0.369 175.737 176.094 0.021 0.000 1.042 48 V CA -0.631 61.681 62.300 0.019 0.000 0.928 48 V CB 1.755 33.590 31.823 0.020 0.000 0.986 48 V HN 0.265 nan 8.190 nan 0.000 0.462 49 T N 6.369 120.936 114.554 0.023 0.000 2.728 49 T HA 0.363 4.713 4.350 -0.000 0.000 0.296 49 T C -2.220 172.500 174.700 0.035 0.000 0.940 49 T CA -0.796 61.320 62.100 0.026 0.000 1.013 49 T CB 0.762 69.644 68.868 0.022 0.000 0.912 49 T HN 0.515 nan 8.240 nan 0.000 0.484 50 P HA 0.266 nan 4.420 nan 0.000 0.265 50 P C -0.352 176.990 177.300 0.070 0.000 1.193 50 P CA -0.292 62.845 63.100 0.061 0.000 0.765 50 P CB 0.562 32.303 31.700 0.067 0.000 0.823 51 K N 1.780 122.237 120.400 0.094 0.000 2.318 51 K HA 0.234 4.554 4.320 -0.000 0.000 0.249 51 K C -0.349 176.336 176.600 0.141 0.000 0.942 51 K CA -0.746 55.595 56.287 0.091 0.000 0.808 51 K CB 1.138 33.684 32.500 0.076 0.000 1.189 51 K HN 0.256 nan 8.250 nan 0.000 0.428 52 E N 3.683 123.930 120.200 0.078 0.000 2.465 52 E HA -0.110 4.240 4.350 -0.000 0.000 0.260 52 E C 0.167 176.811 176.600 0.073 0.000 0.980 52 E CA 0.353 56.761 56.400 0.013 0.000 0.927 52 E CB 0.192 29.860 29.700 -0.053 0.000 0.934 52 E HN 0.751 nan 8.360 nan 0.000 0.459 53 W N 3.999 125.300 121.300 0.001 0.000 3.097 53 W HA 0.128 4.788 4.660 -0.000 0.000 0.245 53 W C 0.781 177.300 176.519 0.001 0.000 1.120 53 W CA -0.386 56.959 57.345 0.001 0.000 1.468 53 W CB -0.140 29.321 29.460 0.001 0.000 0.851 53 W HN 0.337 nan 8.180 nan 0.000 0.692 54 R N 0.000 119.895 120.500 -1.009 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.547 56.100 -0.922 0.000 0.921 54 R CB 0.000 29.492 30.300 -1.346 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535