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 1ytp_11_A DATA FIRST_RESID 1 DATA SEQUENCE DRIATNccAG TKGcKYFSDD GTFVcEGESD PRNPKAcPRN ADPRIAYGIc DATA SEQUENCE PLA 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 D HA 0.000 4.678 4.640 0.064 0.000 0.175 1 D C 0.000 176.408 176.300 0.180 0.000 2.045 1 D CA 0.000 54.057 54.000 0.095 0.000 0.868 1 D CB 0.000 40.837 40.800 0.062 0.000 0.688 2 R N 1.216 121.797 120.500 0.135 0.000 2.640 2 R HA 0.368 5.041 4.340 0.146 -0.246 0.240 2 R C -0.890 175.472 176.300 0.103 0.000 1.519 2 R CA -1.432 54.741 56.100 0.121 0.000 1.570 2 R CB 0.064 30.413 30.300 0.082 0.000 1.446 2 R HN 0.137 8.470 8.270 0.104 0.000 0.738 3 I N 1.111 121.760 120.570 0.132 0.000 2.471 3 I HA -0.052 4.175 4.170 0.094 0.000 0.286 3 I C -1.708 174.478 176.117 0.116 0.000 1.079 3 I CA -0.239 61.134 61.300 0.122 0.000 1.398 3 I CB 1.419 39.509 38.000 0.150 0.000 1.403 3 I HN -0.434 7.879 8.210 0.171 0.000 0.530 4 A N 6.641 129.509 122.820 0.081 0.000 2.320 4 A HA 0.123 4.475 4.320 0.053 0.000 0.287 4 A C -1.193 176.421 177.584 0.050 0.000 1.181 4 A CA -0.201 51.869 52.037 0.056 0.000 0.831 4 A CB 0.900 19.920 19.000 0.035 0.000 1.102 4 A HN 0.203 8.396 8.150 0.072 0.000 0.513 5 T N 1.841 116.409 114.554 0.023 0.000 2.684 5 T HA 0.078 4.416 4.350 -0.020 0.000 0.294 5 T C -2.322 172.328 174.700 -0.084 0.000 1.783 5 T CA -0.223 61.864 62.100 -0.023 0.000 0.963 5 T CB 0.553 69.416 68.868 -0.007 0.000 2.009 5 T HN 0.016 8.267 8.240 0.018 0.000 0.448 6 N N -3.799 114.803 118.700 -0.163 0.000 2.825 6 N HA 0.317 4.948 4.740 -0.181 0.000 0.253 6 N C 0.660 175.989 175.510 -0.302 0.000 1.426 6 N CA -0.649 52.286 53.050 -0.192 0.000 0.851 6 N CB 1.533 39.947 38.487 -0.121 0.000 1.470 6 N HN -0.196 8.076 8.380 -0.180 0.000 0.517 7 c N -1.298 117.139 118.600 -0.271 0.000 2.401 7 c HA -0.129 4.200 4.570 -0.402 0.000 0.276 7 c C 1.628 175.592 174.090 -0.210 0.000 1.233 7 c CA 3.943 60.105 56.329 -0.279 0.000 1.753 7 c CB -2.106 40.289 42.510 -0.193 0.000 2.029 7 c HN 0.757 8.859 8.230 -0.214 0.000 0.478 8 c N 0.653 119.164 118.600 -0.147 0.000 2.432 8 c HA -0.433 4.088 4.570 -0.081 0.000 0.277 8 c C 1.250 175.283 174.090 -0.094 0.000 1.249 8 c CA 2.828 59.098 56.329 -0.098 0.000 1.725 8 c CB -1.853 40.613 42.510 -0.073 0.000 2.028 8 c HN 0.162 8.361 8.230 -0.140 -0.053 0.477 9 A N -1.992 120.761 122.820 -0.111 0.000 2.014 9 A HA -0.139 4.152 4.320 -0.048 0.000 0.218 9 A C 0.598 178.127 177.584 -0.092 0.000 1.163 9 A CA 1.088 53.076 52.037 -0.081 0.000 0.652 9 A CB 0.254 19.213 19.000 -0.068 0.000 0.808 9 A HN -0.124 8.346 8.150 -0.127 -0.396 0.449 10 G N -1.453 107.206 108.800 -0.235 0.000 2.340 10 G HA2 -0.092 3.812 3.960 -0.094 0.000 0.245 10 G HA3 -0.092 3.353 3.960 -0.858 0.000 0.245 10 G C -0.630 174.278 174.900 0.014 0.000 1.294 10 G CA -0.228 44.696 45.100 -0.293 0.000 0.896 10 G HN -0.317 7.677 8.290 -0.305 0.113 0.522 11 T N 8.552 123.227 114.554 0.202 0.000 2.871 11 T HA -0.293 4.117 4.350 0.099 0.000 0.296 11 T C 0.064 174.872 174.700 0.181 0.000 0.998 11 T CA 1.965 64.163 62.100 0.164 0.000 1.162 11 T CB 0.572 69.537 68.868 0.162 0.000 0.947 11 T HN -0.217 8.214 8.240 0.318 0.000 0.536 12 K N 8.006 128.471 120.400 0.109 0.000 2.453 12 K HA -0.530 4.031 4.320 0.114 -0.172 0.280 12 K C 0.807 177.476 176.600 0.115 0.000 1.045 12 K CA 0.730 57.078 56.287 0.102 0.000 1.059 12 K CB -0.462 32.075 32.500 0.062 0.000 0.901 12 K HN -0.088 8.209 8.250 0.078 0.000 0.475 13 G N 5.343 114.228 108.800 0.142 0.000 2.612 13 G HA2 -0.320 3.705 3.960 0.109 0.000 0.200 13 G HA3 -0.320 3.698 3.960 0.096 0.000 0.200 13 G C -0.865 174.124 174.900 0.148 0.000 1.053 13 G CA -0.314 44.859 45.100 0.122 0.000 0.707 13 G HN 0.665 8.952 8.290 0.169 0.104 0.497 14 c N 4.914 123.624 118.600 0.183 0.000 2.629 14 c HA -0.091 4.660 4.570 0.072 -0.138 0.410 14 c C 0.356 174.584 174.090 0.231 0.000 1.339 14 c CA -0.191 56.217 56.329 0.131 0.000 1.810 14 c CB -1.406 41.140 42.510 0.059 0.000 2.549 14 c HN -0.209 8.079 8.230 0.208 0.066 0.589 15 K N 4.800 125.330 120.400 0.216 0.000 2.284 15 K HA 0.162 4.873 4.320 0.650 0.000 0.287 15 K C -1.094 175.811 176.600 0.508 0.000 1.081 15 K CA -0.885 55.693 56.287 0.485 0.000 0.910 15 K CB -0.590 32.139 32.500 0.382 0.000 1.088 15 K HN 0.723 8.978 8.250 0.139 0.079 0.478 16 Y N 4.509 125.051 120.300 0.403 0.000 2.327 16 Y HA 0.481 5.500 4.550 0.417 -0.218 0.336 16 Y C -0.583 175.427 175.900 0.184 0.000 1.035 16 Y CA -0.811 57.462 58.100 0.290 0.000 1.165 16 Y CB 0.991 39.501 38.460 0.084 0.000 1.181 16 Y HN 0.587 9.184 8.280 0.710 0.109 0.494 17 F N 2.183 122.205 119.950 0.119 0.000 2.507 17 F HA 0.479 5.233 4.527 0.087 -0.175 0.327 17 F C -0.033 175.640 175.800 -0.212 0.000 1.068 17 F CA -1.995 55.991 58.000 -0.023 0.000 0.965 17 F CB 3.704 42.671 39.000 -0.055 0.000 1.192 17 F HN 1.072 9.573 8.300 0.506 0.103 0.476 18 S N 1.038 116.744 115.700 0.010 0.000 2.624 18 S HA 0.537 5.160 4.470 -0.061 -0.190 0.263 18 S C 2.035 176.580 174.600 -0.092 0.000 1.287 18 S CA -0.864 57.305 58.200 -0.052 0.000 0.990 18 S CB 1.451 64.629 63.200 -0.035 0.000 0.950 18 S HN 0.632 8.972 8.310 0.049 0.000 0.561 19 D N 0.641 121.000 120.400 -0.069 0.000 2.218 19 D HA -0.278 4.313 4.640 -0.082 0.000 0.204 19 D C 0.405 176.698 176.300 -0.011 0.000 0.976 19 D CA 2.532 56.503 54.000 -0.048 0.000 0.853 19 D CB -0.379 40.411 40.800 -0.017 0.000 0.939 19 D HN 0.380 8.720 8.370 -0.050 0.000 0.481 20 D N -2.912 117.489 120.400 0.001 0.000 2.178 20 D HA -0.183 4.470 4.640 0.022 0.000 0.202 20 D C 1.025 177.354 176.300 0.048 0.000 0.974 20 D CA 0.408 54.421 54.000 0.022 0.000 0.841 20 D CB 0.099 40.910 40.800 0.018 0.000 0.953 20 D HN -0.163 8.173 8.370 -0.009 0.028 0.478 21 G N -1.885 106.956 108.800 0.068 0.000 2.260 21 G HA2 -0.264 3.776 3.960 0.134 0.000 0.179 21 G HA3 -0.264 3.767 3.960 0.118 0.000 0.179 21 G C -0.352 174.699 174.900 0.252 0.000 1.002 21 G CA -0.425 44.757 45.100 0.137 0.000 0.677 21 G HN -0.438 7.740 8.290 0.043 0.138 0.486 22 T N 3.084 117.745 114.554 0.178 0.000 2.913 22 T HA 0.137 4.624 4.350 0.228 0.000 0.287 22 T C -1.052 173.712 174.700 0.106 0.000 1.008 22 T CA 0.290 62.491 62.100 0.168 0.000 1.067 22 T CB 1.242 70.149 68.868 0.066 0.000 0.996 22 T HN -0.025 8.669 8.240 0.104 -0.391 0.513 23 F N 6.044 125.838 119.950 -0.259 0.000 2.543 23 F HA -0.210 3.405 4.527 -1.520 0.000 0.375 23 F C -1.255 174.316 175.800 -0.381 0.000 1.075 23 F CA 0.369 57.901 58.000 -0.781 0.000 1.225 23 F CB 0.428 38.973 39.000 -0.759 0.000 1.099 23 F HN 0.212 8.597 8.300 0.142 0.000 0.561 24 V N 9.287 128.717 119.914 -0.806 0.000 2.403 24 V HA -0.109 3.742 4.120 -0.450 0.000 0.239 24 V C -0.591 174.970 176.094 -0.889 0.000 1.041 24 V CA 1.011 62.940 62.300 -0.619 0.000 1.051 24 V CB 1.299 32.945 31.823 -0.294 0.000 0.704 24 V HN 0.598 8.267 8.190 -0.698 0.101 0.472 25 c N -5.288 112.695 118.600 -1.028 0.000 3.268 25 c HA 0.169 4.191 4.570 -0.913 0.000 0.374 25 c C -1.686 172.313 174.090 -0.151 0.000 1.126 25 c CA -1.220 54.694 56.329 -0.692 0.000 1.162 25 c CB 1.857 44.167 42.510 -0.334 0.000 1.503 25 c HN -0.142 7.586 8.230 -0.836 0.000 0.538 26 E N 2.081 122.377 120.200 0.161 0.000 2.303 26 E HA 0.068 4.855 4.350 0.524 -0.122 0.211 26 E C 0.496 177.243 176.600 0.245 0.000 1.223 26 E CA -1.099 55.529 56.400 0.381 0.000 1.344 26 E CB -2.055 27.883 29.700 0.397 0.000 1.299 26 E HN 0.488 8.908 8.360 0.100 0.000 0.441 27 G N -0.087 108.795 108.800 0.136 0.000 2.860 27 G HA2 -0.435 3.596 3.960 -0.152 0.000 0.553 27 G HA3 -0.435 3.823 3.960 0.096 -0.240 0.553 27 G C -1.695 173.203 174.900 -0.003 0.000 1.439 27 G CA 0.367 45.474 45.100 0.012 0.000 0.879 27 G HN -0.798 7.423 8.290 0.086 0.121 0.545 28 E N -3.375 116.808 120.200 -0.028 0.000 3.068 28 E HA 0.125 4.476 4.350 0.001 0.000 0.156 28 E C -0.365 176.226 176.600 -0.016 0.000 0.914 28 E CA -0.248 56.141 56.400 -0.020 0.000 1.393 28 E CB 0.840 30.515 29.700 -0.041 0.000 1.016 28 E HN -0.125 8.205 8.360 -0.050 0.000 0.434 29 S N 1.937 117.634 115.700 -0.005 0.000 4.175 29 S HA 0.001 4.464 4.470 -0.011 0.000 0.193 29 S C -0.246 174.359 174.600 0.009 0.000 1.373 29 S CA -0.203 57.997 58.200 -0.001 0.000 0.908 29 S CB -0.995 62.209 63.200 0.007 0.000 1.547 29 S HN -0.472 7.840 8.310 0.004 0.000 0.440 30 D N 4.312 124.715 120.400 0.005 0.000 2.412 30 D HA 0.082 4.731 4.640 0.014 0.000 0.257 30 D C -0.250 176.054 176.300 0.008 0.000 1.217 30 D CA -1.486 52.519 54.000 0.008 0.000 0.897 30 D CB 1.354 42.157 40.800 0.004 0.000 1.132 30 D HN -0.333 7.976 8.370 -0.002 0.060 0.493 31 P HA -0.069 4.357 4.420 0.010 0.000 0.226 31 P C -0.125 177.180 177.300 0.008 0.000 1.153 31 P CA 0.997 64.103 63.100 0.010 0.000 0.777 31 P CB 0.197 31.905 31.700 0.013 0.000 0.794 32 R N -1.548 118.956 120.500 0.007 0.000 2.090 32 R HA -0.142 4.201 4.340 0.005 0.000 0.228 32 R C -0.406 175.896 176.300 0.003 0.000 1.110 32 R CA 0.795 56.898 56.100 0.005 0.000 0.973 32 R CB 0.723 31.026 30.300 0.006 0.000 0.869 32 R HN 0.048 8.617 8.270 0.008 -0.295 0.440 33 N N -2.315 116.386 118.700 0.002 0.000 2.371 33 N HA 0.280 5.019 4.740 -0.001 0.000 0.291 33 N C -2.804 172.705 175.510 -0.002 0.000 1.053 33 N CA -2.406 50.643 53.050 -0.001 0.000 0.870 33 N CB 1.554 40.040 38.487 -0.002 0.000 1.503 33 N HN -0.711 7.762 8.380 0.002 -0.091 0.485 34 P HA 0.072 4.489 4.420 -0.004 0.000 0.268 34 P C -1.250 176.045 177.300 -0.008 0.000 1.541 34 P CA -0.338 62.759 63.100 -0.004 0.000 1.093 34 P CB -0.820 30.878 31.700 -0.003 0.000 1.551 35 K N 5.076 125.469 120.400 -0.011 0.000 2.298 35 K HA -0.058 4.254 4.320 -0.014 0.000 0.280 35 K C -0.137 176.452 176.600 -0.017 0.000 1.032 35 K CA -0.431 55.847 56.287 -0.015 0.000 0.958 35 K CB 1.166 33.654 32.500 -0.019 0.000 0.978 35 K HN -0.345 7.899 8.250 -0.010 0.000 0.472 36 A N 4.059 126.869 122.820 -0.017 0.000 2.484 36 A HA -0.004 4.306 4.320 -0.016 0.000 0.268 36 A C 0.039 177.609 177.584 -0.024 0.000 1.114 36 A CA -0.031 51.995 52.037 -0.018 0.000 0.780 36 A CB 0.060 19.051 19.000 -0.016 0.000 1.061 36 A HN 0.224 8.364 8.150 -0.017 0.000 0.505 37 c N 5.611 124.196 118.600 -0.025 0.000 2.452 37 c HA 0.159 4.705 4.570 -0.039 0.000 0.379 37 c C -1.443 172.629 174.090 -0.030 0.000 1.275 37 c CA -1.666 54.643 56.329 -0.033 0.000 2.056 37 c CB 0.123 42.612 42.510 -0.035 0.000 2.506 37 c HN 0.287 8.505 8.230 -0.021 0.000 0.560 38 P HA -0.024 4.380 4.420 -0.026 0.000 0.266 38 P C -0.225 177.059 177.300 -0.026 0.000 1.195 38 P CA -0.239 62.843 63.100 -0.031 0.000 0.768 38 P CB 0.568 32.246 31.700 -0.037 0.000 0.838 39 R N 3.388 123.876 120.500 -0.020 0.000 3.907 39 R HA 0.063 4.393 4.340 -0.015 0.000 0.241 39 R C -1.044 175.247 176.300 -0.015 0.000 1.784 39 R CA -0.515 55.576 56.100 -0.016 0.000 1.509 39 R CB -2.333 27.959 30.300 -0.012 0.000 1.275 39 R HN 0.348 8.606 8.270 -0.019 0.000 0.642 40 N N -1.204 117.484 118.700 -0.019 0.000 2.504 40 N HA 0.015 4.747 4.740 -0.013 0.000 0.268 40 N C -2.201 173.295 175.510 -0.023 0.000 1.184 40 N CA -0.028 53.011 53.050 -0.018 0.000 0.875 40 N CB 3.327 41.803 38.487 -0.018 0.000 1.630 40 N HN -0.601 7.642 8.380 -0.024 0.123 0.486 41 A N 1.722 124.531 122.820 -0.018 0.000 2.306 41 A HA 0.070 4.372 4.320 -0.030 0.000 0.314 41 A C -0.832 176.739 177.584 -0.022 0.000 1.164 41 A CA -0.914 51.111 52.037 -0.020 0.000 0.822 41 A CB 1.226 20.223 19.000 -0.006 0.000 1.130 41 A HN 0.286 8.429 8.150 -0.012 0.000 0.496 42 D N 3.569 123.950 120.400 -0.032 0.000 2.339 42 D HA 0.264 4.885 4.640 -0.031 0.000 0.256 42 D C -0.188 176.101 176.300 -0.018 0.000 1.214 42 D CA -1.819 52.161 54.000 -0.033 0.000 0.877 42 D CB 1.237 42.006 40.800 -0.052 0.000 1.111 42 D HN 0.019 8.251 8.370 -0.042 0.113 0.478 43 P HA -0.174 4.247 4.420 0.002 0.000 0.225 43 P C 0.654 177.949 177.300 -0.008 0.000 1.148 43 P CA 1.271 64.367 63.100 -0.006 0.000 0.779 43 P CB 0.305 32.002 31.700 -0.006 0.000 0.780 44 R N -3.423 117.066 120.500 -0.019 0.000 2.115 44 R HA -0.137 4.352 4.340 -0.022 -0.161 0.226 44 R C -0.562 175.721 176.300 -0.027 0.000 1.100 44 R CA 1.169 57.254 56.100 -0.026 0.000 0.980 44 R CB 0.186 30.463 30.300 -0.038 0.000 0.875 44 R HN -0.078 8.116 8.270 -0.023 0.062 0.445 45 I N -1.114 119.447 120.570 -0.016 0.000 2.664 45 I HA -0.258 3.917 4.170 0.008 0.000 0.284 45 I C 0.145 176.269 176.117 0.013 0.000 1.154 45 I CA -0.135 61.173 61.300 0.014 0.000 1.402 45 I CB -1.865 36.162 38.000 0.045 0.000 1.395 45 I HN -0.530 7.536 8.210 -0.018 0.134 0.545 46 A N 10.170 132.954 122.820 -0.060 0.000 1.887 46 A HA 0.030 4.335 4.320 -0.024 0.000 0.210 46 A C -1.339 176.240 177.584 -0.008 0.000 1.221 46 A CA 1.385 53.344 52.037 -0.129 0.000 0.635 46 A CB 2.264 21.027 19.000 -0.395 0.000 0.881 46 A HN 0.964 8.957 8.150 -0.088 0.105 0.456 47 Y N -7.611 112.784 120.300 0.158 0.000 2.662 47 Y HA 0.198 4.805 4.550 0.096 0.000 0.334 47 Y C -2.737 173.184 175.900 0.035 0.000 1.185 47 Y CA -1.988 56.166 58.100 0.089 0.000 1.074 47 Y CB 0.797 39.267 38.460 0.017 0.000 1.330 47 Y HN -0.410 7.690 8.280 -0.299 0.000 0.458 48 G N -0.452 108.342 108.800 -0.009 0.000 2.644 48 G HA2 0.451 4.365 3.960 -0.292 0.000 0.300 48 G HA3 0.451 3.237 3.960 -1.957 0.000 0.300 48 G C -1.578 173.145 174.900 -0.295 0.000 1.395 48 G CA -0.865 43.864 45.100 -0.619 0.000 0.964 48 G HN 0.290 8.600 8.290 0.033 0.000 0.511 49 I N 4.275 124.803 120.570 -0.071 0.000 2.312 49 I HA 0.235 4.347 4.170 -0.095 0.000 0.291 49 I C -1.074 175.017 176.117 -0.044 0.000 1.031 49 I CA -2.547 58.717 61.300 -0.059 0.000 1.293 49 I CB -0.609 37.366 38.000 -0.041 0.000 1.403 49 I HN 0.550 8.740 8.210 0.099 0.080 0.484 50 c N 9.300 127.869 118.600 -0.052 0.000 2.394 50 c HA 0.285 4.860 4.570 0.008 0.000 0.362 50 c C -1.642 172.445 174.090 -0.005 0.000 1.268 50 c CA -1.950 54.372 56.329 -0.013 0.000 1.828 50 c CB -0.377 42.130 42.510 -0.005 0.000 2.442 50 c HN 0.631 8.821 8.230 -0.066 0.000 0.549 51 P HA 0.132 4.548 4.420 -0.007 0.000 0.281 51 P C -0.700 176.602 177.300 0.004 0.000 1.252 51 P CA -0.526 62.577 63.100 0.004 0.000 0.778 51 P CB 0.584 32.292 31.700 0.013 0.000 0.895 52 L N 1.089 122.310 121.223 -0.004 0.000 2.341 52 L HA 0.043 4.384 4.340 0.002 0.000 0.214 52 L C 0.871 177.741 176.870 -0.000 0.000 1.115 52 L CA 0.700 55.538 54.840 -0.002 0.000 0.820 52 L CB -1.051 41.003 42.059 -0.008 0.000 0.944 52 L HN 0.293 8.517 8.230 -0.010 0.000 0.452 53 A N 0.000 122.819 122.820 -0.002 0.000 0.000 53 A HA 0.000 4.321 4.320 0.002 0.000 0.000 53 A CA 0.000 52.036 52.037 -0.001 0.000 0.000 53 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 53 A HN 0.000 8.110 8.150 -0.004 0.038 0.000