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 1fsb_1_A DATA FIRST_RESID 1 DATA SEQUENCE TAScQDMScS KQGEcLETIG NYTcScYPGF YGPEcEYVRE 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 0.000 174.764 174.700 0.107 0.000 1.109 1 T CA 0.000 62.142 62.100 0.069 0.000 1.349 1 T CB 0.000 68.935 68.868 0.111 0.000 0.612 2 A N 2.294 125.129 122.820 0.025 0.000 2.799 2 A HA 0.796 5.045 4.320 -0.118 0.000 0.308 2 A C -0.344 176.831 177.584 -0.683 0.000 1.108 2 A CA -0.126 51.872 52.037 -0.064 0.000 0.600 2 A CB -0.029 18.946 19.000 -0.042 0.000 1.452 2 A HN 2.093 nan 8.150 nan 0.000 0.617 3 S N -0.218 115.231 115.700 -0.418 0.000 2.714 3 S HA 0.274 4.673 4.470 -0.118 0.000 0.318 3 S C 0.552 174.828 174.600 -0.541 0.000 1.219 3 S CA 0.415 58.324 58.200 -0.486 0.000 1.175 3 S CB -1.181 61.929 63.200 -0.150 0.000 0.961 3 S HN 2.234 nan 8.310 nan 0.000 0.518 4 c N 3.149 121.287 118.600 -0.771 0.000 1.954 4 c HA -0.159 4.341 4.570 -0.118 0.000 0.182 4 c C 0.717 174.635 174.090 -0.286 0.000 1.140 4 c CA 1.145 57.217 56.329 -0.428 0.000 3.049 4 c CB -2.550 39.850 42.510 -0.183 0.000 1.793 4 c HN 1.139 nan 8.230 nan 0.000 0.226 5 Q N 1.956 121.591 119.800 -0.275 0.000 3.105 5 Q HA 0.489 4.758 4.340 -0.118 0.000 0.280 5 Q C 1.147 177.093 176.000 -0.089 0.000 1.042 5 Q CA 0.110 55.824 55.803 -0.149 0.000 0.857 5 Q CB 0.247 28.902 28.738 -0.139 0.000 1.468 5 Q HN 0.419 nan 8.270 nan 0.000 0.494 6 D N -0.331 120.034 120.400 -0.058 0.000 2.106 6 D HA -0.105 4.465 4.640 -0.118 0.000 0.191 6 D C 0.423 176.708 176.300 -0.025 0.000 0.997 6 D CA 1.368 55.348 54.000 -0.034 0.000 0.834 6 D CB 0.223 41.006 40.800 -0.027 0.000 0.956 6 D HN 0.498 nan 8.370 nan 0.000 0.448 7 M N 1.109 120.696 119.600 -0.023 0.000 3.231 7 M HA 0.097 4.507 4.480 -0.118 0.000 0.231 7 M C 1.223 177.536 176.300 0.022 0.000 1.136 7 M CA -0.310 54.985 55.300 -0.008 0.000 0.990 7 M CB 1.164 33.757 32.600 -0.012 0.000 1.291 7 M HN -0.096 nan 8.290 nan 0.000 0.565 8 S N 0.364 116.082 115.700 0.030 0.000 2.492 8 S HA -0.177 4.222 4.470 -0.118 0.000 0.234 8 S C 1.039 175.745 174.600 0.178 0.000 1.050 8 S CA 0.971 59.266 58.200 0.158 0.000 1.203 8 S CB -0.263 63.022 63.200 0.142 0.000 1.161 8 S HN 0.746 nan 8.310 nan 0.000 0.417 9 c N 1.318 119.957 118.600 0.064 0.000 3.276 9 c HA 0.722 5.221 4.570 -0.118 0.000 0.226 9 c C 0.859 174.898 174.090 -0.085 0.000 1.502 9 c CA -0.483 55.828 56.329 -0.029 0.000 1.488 9 c CB -1.073 41.396 42.510 -0.068 0.000 2.014 9 c HN 0.736 nan 8.230 nan 0.000 0.492 10 S N 1.996 117.653 115.700 -0.073 0.000 3.476 10 S HA -0.168 4.231 4.470 -0.118 0.000 0.309 10 S C 0.594 175.138 174.600 -0.093 0.000 1.222 10 S CA 0.943 59.084 58.200 -0.100 0.000 0.922 10 S CB -0.674 62.432 63.200 -0.157 0.000 1.023 10 S HN 0.823 nan 8.310 nan 0.000 0.591 11 K N -0.519 119.851 120.400 -0.051 0.000 3.177 11 K HA -0.227 4.022 4.320 -0.118 0.000 0.266 11 K C 0.262 176.859 176.600 -0.005 0.000 0.937 11 K CA 1.233 57.513 56.287 -0.012 0.000 0.702 11 K CB -1.276 31.227 32.500 0.005 0.000 1.365 11 K HN 0.848 nan 8.250 nan 0.000 0.466 12 Q N -0.958 118.785 119.800 -0.095 0.000 2.089 12 Q HA 0.287 4.557 4.340 -0.118 0.000 0.248 12 Q C 0.210 176.024 176.000 -0.310 0.000 0.828 12 Q CA 0.242 55.956 55.803 -0.147 0.000 1.102 12 Q CB 1.212 29.680 28.738 -0.450 0.000 1.221 12 Q HN 0.519 nan 8.270 nan 0.000 0.455 13 G N -0.279 108.144 108.800 -0.629 0.000 2.328 13 G HA2 0.135 4.025 3.960 -0.118 0.000 0.295 13 G HA3 0.135 4.025 3.960 -0.118 0.000 0.295 13 G C -1.796 172.803 174.900 -0.501 0.000 1.413 13 G CA -0.639 43.948 45.100 -0.855 0.000 0.817 13 G HN -0.024 nan 8.290 nan 0.000 0.546 14 E N -0.793 119.204 120.200 -0.337 0.000 2.202 14 E HA 0.478 4.757 4.350 -0.118 0.000 0.272 14 E C -0.185 176.414 176.600 -0.001 0.000 0.951 14 E CA -0.321 56.020 56.400 -0.097 0.000 0.813 14 E CB 1.687 31.372 29.700 -0.024 0.000 1.151 14 E HN 0.590 nan 8.360 nan 0.000 0.398 15 c N 3.522 122.168 118.600 0.076 0.000 2.585 15 c HA 0.306 4.805 4.570 -0.118 0.000 0.406 15 c C 0.878 175.047 174.090 0.132 0.000 1.312 15 c CA -0.546 55.902 56.329 0.198 0.000 1.924 15 c CB -0.959 41.662 42.510 0.184 0.000 2.578 15 c HN 0.480 nan 8.230 nan 0.000 0.580 16 L N 3.491 124.793 121.223 0.132 0.000 2.504 16 L HA 0.266 4.536 4.340 -0.118 0.000 0.249 16 L C 0.622 177.557 176.870 0.109 0.000 1.120 16 L CA 0.137 55.025 54.840 0.080 0.000 0.997 16 L CB -0.220 41.856 42.059 0.028 0.000 1.349 16 L HN 0.778 nan 8.230 nan 0.000 0.439 17 E N 0.892 121.168 120.200 0.128 0.000 2.442 17 E HA 0.153 4.432 4.350 -0.118 0.000 0.260 17 E C 0.061 176.713 176.600 0.086 0.000 1.148 17 E CA 0.644 57.126 56.400 0.136 0.000 0.976 17 E CB 0.750 30.494 29.700 0.073 0.000 0.967 17 E HN 0.486 nan 8.360 nan 0.000 0.454 18 T N -0.873 113.730 114.554 0.082 0.000 2.654 18 T HA 0.205 4.485 4.350 -0.118 0.000 0.289 18 T C 0.843 175.567 174.700 0.040 0.000 1.062 18 T CA -0.899 61.232 62.100 0.051 0.000 1.041 18 T CB 0.286 69.181 68.868 0.045 0.000 1.417 18 T HN 0.451 nan 8.240 nan 0.000 0.510 19 I N 0.593 121.180 120.570 0.029 0.000 3.241 19 I HA 0.182 4.282 4.170 -0.118 0.000 0.280 19 I C 0.877 177.007 176.117 0.022 0.000 1.320 19 I CA 1.558 62.871 61.300 0.021 0.000 1.413 19 I CB -1.273 36.736 38.000 0.015 0.000 1.060 19 I HN 1.010 nan 8.210 nan 0.000 0.500 20 G N 0.993 109.812 108.800 0.032 0.000 5.413 20 G HA2 0.130 4.019 3.960 -0.118 0.000 0.206 20 G HA3 0.130 4.019 3.960 -0.118 0.000 0.206 20 G C -0.271 174.660 174.900 0.052 0.000 0.794 20 G CA -0.385 44.733 45.100 0.031 0.000 0.751 20 G HN 0.416 nan 8.290 nan 0.000 0.334 21 N N -1.230 117.519 118.700 0.082 0.000 3.593 21 N HA 0.510 5.180 4.740 -0.118 0.000 0.357 21 N C -1.720 173.953 175.510 0.272 0.000 1.518 21 N CA -0.615 52.533 53.050 0.163 0.000 0.823 21 N CB 1.349 39.906 38.487 0.117 0.000 2.346 21 N HN 0.274 nan 8.380 nan 0.000 0.521 22 Y N -1.200 119.091 120.300 -0.014 0.000 2.871 22 Y HA 0.652 5.118 4.550 -0.139 0.000 0.331 22 Y C -0.732 175.157 175.900 -0.019 0.000 1.378 22 Y CA -0.561 57.530 58.100 -0.016 0.000 1.079 22 Y CB 0.242 38.690 38.460 -0.019 0.000 1.441 22 Y HN 0.596 nan 8.280 nan 0.000 0.446 23 T N -1.695 112.721 114.554 -0.230 0.000 2.591 23 T HA 0.774 5.053 4.350 -0.118 0.000 0.274 23 T C -1.408 173.134 174.700 -0.263 0.000 0.945 23 T CA -0.655 61.229 62.100 -0.360 0.000 1.087 23 T CB 1.312 70.082 68.868 -0.163 0.000 1.416 23 T HN 1.030 nan 8.240 nan 0.000 0.514 24 c N 2.246 120.737 118.600 -0.181 0.000 2.535 24 c HA 0.789 5.288 4.570 -0.118 0.000 0.319 24 c C 0.160 174.205 174.090 -0.074 0.000 1.171 24 c CA -0.751 55.508 56.329 -0.118 0.000 1.394 24 c CB 1.143 43.564 42.510 -0.148 0.000 1.990 24 c HN 0.967 nan 8.230 nan 0.000 0.466 25 S N 1.069 116.730 115.700 -0.065 0.000 2.567 25 S HA 0.312 4.712 4.470 -0.118 0.000 0.262 25 S C -0.129 174.427 174.600 -0.074 0.000 1.237 25 S CA -0.429 57.745 58.200 -0.042 0.000 1.093 25 S CB -0.502 62.691 63.200 -0.013 0.000 1.095 25 S HN 0.770 nan 8.310 nan 0.000 0.489 26 c N 4.339 122.922 118.600 -0.029 0.000 2.538 26 c HA 0.098 4.597 4.570 -0.118 0.000 0.408 26 c C 0.735 174.884 174.090 0.099 0.000 1.421 26 c CA -0.365 55.973 56.329 0.015 0.000 1.642 26 c CB -1.816 40.767 42.510 0.121 0.000 2.553 26 c HN 0.713 nan 8.230 nan 0.000 0.604 27 Y N 4.436 124.885 120.300 0.249 0.000 2.709 27 Y HA 0.129 4.682 4.550 0.004 0.000 0.348 27 Y C -1.189 174.744 175.900 0.055 0.000 1.267 27 Y CA -1.128 57.085 58.100 0.189 0.000 1.486 27 Y CB -0.364 38.288 38.460 0.319 0.000 1.356 27 Y HN 0.525 nan 8.280 nan 0.000 0.639 28 P HA 0.188 nan 4.420 nan 0.000 0.273 28 P C 0.553 177.733 177.300 -0.200 0.000 1.319 28 P CA 0.847 63.934 63.100 -0.020 0.000 0.885 28 P CB 0.466 32.160 31.700 -0.009 0.000 1.015 29 G N 2.428 111.091 108.800 -0.228 0.000 2.624 29 G HA2 -0.130 3.760 3.960 -0.118 0.000 0.190 29 G HA3 -0.130 3.760 3.960 -0.118 0.000 0.190 29 G C -0.388 174.320 174.900 -0.319 0.000 1.008 29 G CA -0.509 44.365 45.100 -0.377 0.000 0.731 29 G HN 0.369 nan 8.290 nan 0.000 0.478 30 F N 0.643 120.738 119.950 0.241 0.000 2.557 30 F HA 0.922 5.379 4.527 -0.117 0.000 0.336 30 F C 0.280 176.317 175.800 0.396 0.000 1.058 30 F CA -1.526 56.644 58.000 0.283 0.000 0.988 30 F CB 1.156 40.244 39.000 0.148 0.000 1.275 30 F HN 0.320 nan 8.300 nan 0.000 0.488 31 Y N -2.006 118.483 120.300 0.316 0.000 2.764 31 Y HA 0.806 5.286 4.550 -0.117 0.000 0.331 31 Y C -0.294 175.763 175.900 0.262 0.000 1.280 31 Y CA -2.136 56.102 58.100 0.229 0.000 1.065 31 Y CB 0.819 39.390 38.460 0.185 0.000 1.319 31 Y HN 1.187 nan 8.280 nan 0.000 0.453 32 G N 0.200 109.213 108.800 0.354 0.000 2.663 32 G HA2 -0.006 3.884 3.960 -0.118 0.000 0.686 32 G HA3 -0.006 3.884 3.960 -0.118 0.000 0.686 32 G C -2.382 172.555 174.900 0.062 0.000 1.246 32 G CA -0.576 44.644 45.100 0.199 0.000 0.795 32 G HN 0.782 nan 8.290 nan 0.000 0.627 33 P HA 0.044 nan 4.420 nan 0.000 0.236 33 P C 0.519 177.766 177.300 -0.088 0.000 1.172 33 P CA 1.386 64.467 63.100 -0.032 0.000 0.759 33 P CB 0.153 31.835 31.700 -0.029 0.000 0.843 34 E N -1.531 118.598 120.200 -0.120 0.000 2.846 34 E HA 0.142 4.421 4.350 -0.118 0.000 0.211 34 E C -0.232 176.276 176.600 -0.153 0.000 0.975 34 E CA -0.172 56.142 56.400 -0.145 0.000 1.211 34 E CB -0.412 29.191 29.700 -0.162 0.000 1.052 34 E HN 0.082 nan 8.360 nan 0.000 0.487 35 c N 2.292 120.827 118.600 -0.109 0.000 4.028 35 c HA -0.164 4.335 4.570 -0.118 0.000 0.300 35 c C 1.586 175.556 174.090 -0.201 0.000 1.399 35 c CA 1.345 57.630 56.329 -0.073 0.000 2.051 35 c CB -2.736 39.748 42.510 -0.044 0.000 1.318 35 c HN 0.699 nan 8.230 nan 0.000 0.696 36 E N -1.887 118.114 120.200 -0.332 0.000 2.452 36 E HA 0.154 4.434 4.350 -0.118 0.000 0.197 36 E C 0.210 176.512 176.600 -0.496 0.000 1.022 36 E CA 0.189 56.326 56.400 -0.440 0.000 0.890 36 E CB 0.245 29.626 29.700 -0.531 0.000 0.918 36 E HN 0.736 nan 8.360 nan 0.000 0.496 37 Y N 0.671 120.782 120.300 -0.315 0.000 2.488 37 Y HA 0.519 5.008 4.550 -0.102 0.000 0.325 37 Y C 0.076 175.835 175.900 -0.235 0.000 1.204 37 Y CA -1.398 56.423 58.100 -0.464 0.000 1.229 37 Y CB 1.541 39.300 38.460 -1.168 0.000 1.274 37 Y HN -0.254 nan 8.280 nan 0.000 0.493 38 V N 1.825 121.830 119.914 0.152 0.000 2.709 38 V HA 0.522 4.571 4.120 -0.118 0.000 0.308 38 V C -0.057 176.314 176.094 0.462 0.000 1.062 38 V CA -1.548 60.992 62.300 0.399 0.000 0.901 38 V CB 1.673 33.719 31.823 0.371 0.000 1.003 38 V HN 0.712 nan 8.190 nan 0.000 0.425 39 R N 1.095 121.863 120.500 0.448 0.000 2.697 39 R HA 0.314 4.583 4.340 -0.118 0.000 0.262 39 R C 0.546 176.930 176.300 0.141 0.000 1.255 39 R CA -0.663 55.589 56.100 0.254 0.000 1.136 39 R CB 0.736 31.089 30.300 0.089 0.000 1.169 39 R HN 0.843 nan 8.270 nan 0.000 0.594 40 E N 0.000 120.242 120.200 0.070 0.000 2.725 40 E HA 0.000 4.279 4.350 -0.118 0.000 0.291 40 E CA 0.000 56.428 56.400 0.047 0.000 0.976 40 E CB 0.000 29.711 29.700 0.018 0.000 0.812 40 E HN 0.000 nan 8.360 nan 0.000 0.440