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 2abz_1_D DATA FIRST_RESID 4 DATA SEQUENCE TPDESFLcYX XDQVcXFIcR GAAPLPXEGE cNPHPTAPWA XXXXXXXXXX DATA SEQUENCE STGQcRTTcI 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.711 174.700 0.018 0.000 1.109 4 T CA 0.000 62.110 62.100 0.017 0.000 1.349 4 T CB 0.000 68.881 68.868 0.022 0.000 0.612 5 P HA 0.629 nan 4.420 nan 0.000 0.281 5 P C -0.956 176.356 177.300 0.020 0.000 1.281 5 P CA -0.533 62.574 63.100 0.011 0.000 0.811 5 P CB 0.803 32.503 31.700 -0.000 0.000 1.154 6 D N 0.311 120.720 120.400 0.014 0.000 2.312 6 D HA 0.180 4.820 4.640 0.000 0.000 0.252 6 D C -0.072 176.230 176.300 0.002 0.000 1.150 6 D CA 0.297 54.312 54.000 0.025 0.000 0.870 6 D CB 0.599 41.409 40.800 0.017 0.000 1.153 6 D HN 0.355 nan 8.370 nan 0.000 0.457 7 E N 0.958 121.176 120.200 0.030 0.000 2.158 7 E HA 0.377 4.727 4.350 0.000 0.000 0.271 7 E C -0.866 175.663 176.600 -0.118 0.000 0.911 7 E CA -0.729 55.621 56.400 -0.082 0.000 0.767 7 E CB 0.810 30.475 29.700 -0.058 0.000 1.120 7 E HN 0.373 nan 8.360 nan 0.000 0.405 8 S N 3.278 118.813 115.700 -0.276 0.000 2.565 8 S HA 0.650 5.120 4.470 0.000 0.000 0.290 8 S C -0.617 173.735 174.600 -0.413 0.000 1.150 8 S CA -0.658 57.447 58.200 -0.158 0.000 1.058 8 S CB 0.645 63.791 63.200 -0.089 0.000 1.032 8 S HN 0.368 nan 8.310 nan 0.000 0.510 9 F N 0.275 120.302 119.950 0.128 0.000 2.629 9 F HA 0.610 5.137 4.527 -0.000 0.000 0.316 9 F C -0.369 175.542 175.800 0.185 0.000 1.081 9 F CA -1.132 56.954 58.000 0.142 0.000 0.954 9 F CB 1.824 40.881 39.000 0.096 0.000 1.337 9 F HN 0.433 nan 8.300 nan 0.000 0.474 10 L N 2.183 123.615 121.223 0.348 0.000 2.376 10 L HA 0.550 4.890 4.340 0.000 0.000 0.275 10 L C -1.592 175.418 176.870 0.233 0.000 0.987 10 L CA -0.433 54.555 54.840 0.246 0.000 0.828 10 L CB 1.407 43.494 42.059 0.048 0.000 1.249 10 L HN 0.717 nan 8.230 nan 0.000 0.409 11 c N 3.621 122.393 118.600 0.287 0.000 2.351 11 c HA 0.444 5.014 4.570 0.000 0.000 0.326 11 c C 0.066 174.307 174.090 0.253 0.000 1.272 11 c CA -0.819 55.651 56.329 0.235 0.000 1.650 11 c CB 0.959 43.610 42.510 0.235 0.000 2.257 11 c HN 0.664 nan 8.230 nan 0.000 0.505 16 Q N 0.123 119.883 119.800 -0.067 0.000 2.738 16 Q HA 0.626 4.966 4.340 0.000 0.000 0.301 16 Q C -1.781 174.229 176.000 0.018 0.000 0.901 16 Q CA -0.988 54.791 55.803 -0.040 0.000 0.756 16 Q CB 2.314 31.019 28.738 -0.055 0.000 1.463 16 Q HN -0.089 nan 8.270 nan 0.000 0.432 17 V N 0.331 120.276 119.914 0.051 0.000 2.540 17 V HA 0.662 4.782 4.120 0.000 0.000 0.302 17 V C -0.414 175.859 176.094 0.298 0.000 1.035 17 V CA -0.507 61.919 62.300 0.210 0.000 0.873 17 V CB 1.302 33.309 31.823 0.307 0.000 0.992 17 V HN 1.008 nan 8.190 nan 0.000 0.428 21 I N 3.583 124.331 120.570 0.297 0.000 2.410 21 I HA 0.514 4.684 4.170 0.000 0.000 0.286 21 I C -0.974 175.288 176.117 0.242 0.000 1.009 21 I CA -0.340 61.097 61.300 0.228 0.000 1.111 21 I CB 1.313 39.371 38.000 0.097 0.000 1.262 21 I HN 0.505 nan 8.210 nan 0.000 0.443 22 c N 4.337 123.111 118.600 0.290 0.000 2.529 22 c HA 0.612 5.182 4.570 0.000 0.000 0.329 22 c C 0.309 174.496 174.090 0.162 0.000 1.194 22 c CA -0.903 55.568 56.329 0.237 0.000 1.779 22 c CB 1.835 44.509 42.510 0.274 0.000 2.322 22 c HN 0.717 nan 8.230 nan 0.000 0.500 23 R N 0.468 121.037 120.500 0.114 0.000 2.443 23 R HA 0.508 4.848 4.340 0.000 0.000 0.287 23 R C 0.690 177.031 176.300 0.068 0.000 1.425 23 R CA 0.804 56.952 56.100 0.079 0.000 1.300 23 R CB 0.109 30.444 30.300 0.058 0.000 1.129 23 R HN 1.255 nan 8.270 nan 0.000 0.577 24 G N 1.156 110.000 108.800 0.073 0.000 2.159 24 G HA2 -0.161 3.799 3.960 0.000 0.000 0.227 24 G HA3 -0.161 3.799 3.960 0.000 0.000 0.227 24 G C -0.196 174.734 174.900 0.050 0.000 0.986 24 G CA -0.052 45.081 45.100 0.055 0.000 0.651 24 G HN 0.854 nan 8.290 nan 0.000 0.523 25 A N -1.200 121.658 122.820 0.063 0.000 2.583 25 A HA 1.119 5.439 4.320 0.000 0.000 0.289 25 A C -0.224 177.359 177.584 -0.001 0.000 1.151 25 A CA 0.171 52.219 52.037 0.019 0.000 0.695 25 A CB 1.142 20.141 19.000 -0.003 0.000 1.290 25 A HN 2.102 nan 8.150 nan 0.000 0.419 26 A N 0.726 123.456 122.820 -0.149 0.000 2.413 26 A HA 0.904 5.224 4.320 0.000 0.000 0.307 26 A C -2.890 174.350 177.584 -0.575 0.000 1.087 26 A CA -1.723 50.019 52.037 -0.491 0.000 0.750 26 A CB 0.780 19.548 19.000 -0.387 0.000 1.296 26 A HN 0.621 nan 8.150 nan 0.000 0.423 27 P HA 0.231 nan 4.420 nan 0.000 0.267 27 P C -0.550 176.425 177.300 -0.542 0.000 1.205 27 P CA 0.275 62.858 63.100 -0.862 0.000 0.765 27 P CB 0.393 31.230 31.700 -1.438 0.000 0.828 28 L N 5.098 126.103 121.223 -0.362 0.000 2.456 28 L HA 0.309 4.649 4.340 0.000 0.000 0.257 28 L C -1.607 175.148 176.870 -0.192 0.000 1.162 28 L CA -2.116 52.591 54.840 -0.222 0.000 0.808 28 L CB -0.228 41.745 42.059 -0.143 0.000 1.136 28 L HN 0.238 nan 8.230 nan 0.000 0.466 32 G N 0.816 109.587 108.800 -0.048 0.000 2.342 32 G HA2 -0.148 3.812 3.960 0.000 0.000 0.220 32 G HA3 -0.148 3.812 3.960 0.000 0.000 0.220 32 G C -1.246 173.644 174.900 -0.017 0.000 1.243 32 G CA -0.409 44.667 45.100 -0.039 0.000 1.083 32 G HN 0.027 nan 8.290 nan 0.000 0.500 33 E N 0.147 120.369 120.200 0.037 0.000 1.963 33 E HA 0.481 4.831 4.350 0.000 0.000 0.274 33 E C -0.390 176.266 176.600 0.093 0.000 1.061 33 E CA -0.441 56.009 56.400 0.084 0.000 0.847 33 E CB -0.092 29.715 29.700 0.179 0.000 1.083 33 E HN 0.597 nan 8.360 nan 0.000 0.402 34 c N 4.323 122.947 118.600 0.040 0.000 2.411 34 c HA 0.592 5.162 4.570 0.000 0.000 0.330 34 c C -0.071 174.087 174.090 0.114 0.000 1.224 34 c CA -0.941 55.422 56.329 0.056 0.000 1.770 34 c CB 0.624 43.080 42.510 -0.091 0.000 2.297 34 c HN 0.716 nan 8.230 nan 0.000 0.507 35 N N 1.310 120.134 118.700 0.207 0.000 2.331 35 N HA 0.410 5.150 4.740 0.000 0.000 0.280 35 N C -3.175 172.512 175.510 0.294 0.000 1.155 35 N CA -0.891 52.294 53.050 0.224 0.000 0.822 35 N CB 2.277 40.838 38.487 0.124 0.000 1.619 35 N HN 0.257 nan 8.380 nan 0.000 0.476 36 P HA 0.132 nan 4.420 nan 0.000 0.268 36 P C -0.955 176.360 177.300 0.026 0.000 1.204 36 P CA 0.778 63.794 63.100 -0.140 0.000 0.768 36 P CB 0.273 31.851 31.700 -0.203 0.000 0.842 37 H N 1.641 120.619 119.070 -0.154 0.000 3.094 37 H HA 0.382 4.938 4.556 -0.000 0.000 0.335 37 H C -2.844 172.419 175.328 -0.108 0.000 1.254 37 H CA -1.730 54.269 56.048 -0.082 0.000 1.240 37 H CB 1.134 30.889 29.762 -0.012 0.000 1.936 37 H HN 0.166 nan 8.280 nan 0.000 0.536 38 P HA 0.045 nan 4.420 nan 0.000 0.268 38 P C -0.476 176.703 177.300 -0.202 0.000 1.208 38 P CA -0.020 62.877 63.100 -0.340 0.000 0.777 38 P CB 0.367 31.830 31.700 -0.394 0.000 0.875 39 T N 1.884 116.346 114.554 -0.153 0.000 2.831 39 T HA 0.213 4.563 4.350 0.000 0.000 0.291 39 T C 0.698 175.263 174.700 -0.225 0.000 0.981 39 T CA 0.116 62.125 62.100 -0.151 0.000 1.174 39 T CB -0.259 68.530 68.868 -0.131 0.000 0.929 39 T HN 0.484 nan 8.240 nan 0.000 0.532 40 A N 7.133 129.746 122.820 -0.344 0.000 2.555 40 A HA 0.227 4.547 4.320 0.000 0.000 0.233 40 A C -0.214 177.003 177.584 -0.612 0.000 1.060 40 A CA -1.078 50.611 52.037 -0.580 0.000 0.759 40 A CB -0.021 18.269 19.000 -1.183 0.000 0.995 40 A HN 0.601 nan 8.150 nan 0.000 0.506 41 P HA -0.124 nan 4.420 nan 0.000 0.218 41 P C 0.889 178.130 177.300 -0.098 0.000 1.149 41 P CA 1.420 64.413 63.100 -0.178 0.000 0.817 41 P CB -0.170 31.509 31.700 -0.035 0.000 0.785 42 W N -0.316 121.000 121.300 0.027 0.000 3.433 42 W HA 0.681 5.341 4.660 0.000 0.000 0.376 42 W C -0.366 176.161 176.519 0.013 0.000 1.160 42 W CA -0.619 56.736 57.345 0.018 0.000 1.832 42 W CB -0.519 28.952 29.460 0.019 0.000 1.011 42 W HN -0.108 nan 8.180 nan 0.000 0.766 55 T N 0.952 115.477 114.554 -0.048 0.000 2.150 55 T HA 0.129 4.479 4.350 0.000 0.000 0.570 55 T C 0.573 175.208 174.700 -0.107 0.000 0.880 55 T CA 0.336 62.404 62.100 -0.053 0.000 3.027 55 T CB -1.538 67.320 68.868 -0.017 0.000 1.841 55 T HN 1.816 nan 8.240 nan 0.000 0.500 56 G N 1.515 110.243 108.800 -0.119 0.000 2.516 56 G HA2 0.561 4.521 3.960 0.000 0.000 0.276 56 G HA3 0.561 4.521 3.960 0.000 0.000 0.276 56 G C -0.387 174.346 174.900 -0.278 0.000 1.390 56 G CA -0.459 44.532 45.100 -0.181 0.000 1.050 56 G HN 0.750 nan 8.290 nan 0.000 0.519 57 Q N -1.428 118.166 119.800 -0.343 0.000 2.334 57 Q HA 0.301 4.641 4.340 0.000 0.000 0.249 57 Q C -1.225 174.632 176.000 -0.238 0.000 0.909 57 Q CA -0.607 54.863 55.803 -0.555 0.000 0.823 57 Q CB 1.991 29.930 28.738 -1.331 0.000 1.353 57 Q HN 0.654 nan 8.270 nan 0.000 0.433 58 c N 1.939 120.521 118.600 -0.031 0.000 2.514 58 c HA 0.491 5.061 4.570 0.000 0.000 0.392 58 c C 0.381 174.576 174.090 0.175 0.000 1.294 58 c CA -0.784 55.569 56.329 0.039 0.000 1.957 58 c CB -0.193 42.300 42.510 -0.028 0.000 2.541 58 c HN 0.704 nan 8.230 nan 0.000 0.569 59 R N 2.080 122.631 120.500 0.085 0.000 2.346 59 R HA 0.420 4.760 4.340 0.000 0.000 0.309 59 R C -0.097 176.131 176.300 -0.119 0.000 1.119 59 R CA 0.087 56.208 56.100 0.035 0.000 1.112 59 R CB 0.877 31.228 30.300 0.085 0.000 1.132 59 R HN 0.838 nan 8.270 nan 0.000 0.538 60 T N -0.468 113.890 114.554 -0.327 0.000 2.923 60 T HA 0.524 4.874 4.350 0.000 0.000 0.281 60 T C 0.153 174.712 174.700 -0.235 0.000 0.995 60 T CA -0.655 61.192 62.100 -0.423 0.000 0.985 60 T CB 2.022 70.314 68.868 -0.961 0.000 1.114 60 T HN 0.196 nan 8.240 nan 0.000 0.548 61 T N 0.672 115.183 114.554 -0.073 0.000 3.395 61 T HA 0.404 4.754 4.350 0.000 0.000 0.330 61 T C -0.466 174.304 174.700 0.117 0.000 1.076 61 T CA -0.661 61.473 62.100 0.057 0.000 1.070 61 T CB 0.305 69.189 68.868 0.027 0.000 1.119 61 T HN 0.894 nan 8.240 nan 0.000 0.462 62 c N 3.649 122.350 118.600 0.168 0.000 2.382 62 c HA 0.713 5.283 4.570 0.000 0.000 0.363 62 c C 1.061 175.205 174.090 0.090 0.000 1.213 62 c CA -1.114 55.292 56.329 0.128 0.000 2.363 62 c CB -0.445 42.142 42.510 0.129 0.000 2.397 62 c HN 0.807 nan 8.230 nan 0.000 0.573 63 I N 0.000 120.609 120.570 0.065 0.000 2.984 63 I HA 0.000 4.170 4.170 0.000 0.000 0.288 63 I CA 0.000 61.332 61.300 0.054 0.000 1.566 63 I CB 0.000 38.022 38.000 0.037 0.000 1.214 63 I HN 0.000 nan 8.210 nan 0.000 0.494