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 1kqs_1_T DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.277 176.300 -0.038 0.000 0.893 4 R CA 0.000 56.060 56.100 -0.067 0.000 0.921 4 R CB 0.000 30.236 30.300 -0.107 0.000 0.687 5 E N 1.113 121.284 120.200 -0.048 0.000 2.212 5 E HA 0.281 4.631 4.350 -0.000 0.000 0.268 5 E C -0.996 175.601 176.600 -0.004 0.000 0.902 5 E CA -0.674 55.717 56.400 -0.016 0.000 0.779 5 E CB 1.946 31.633 29.700 -0.023 0.000 1.172 5 E HN 0.534 nan 8.360 nan 0.000 0.409 6 C N 4.507 123.828 119.300 0.035 0.000 2.629 6 C HA 0.100 4.560 4.460 -0.000 0.000 0.410 6 C C 0.978 175.979 174.990 0.018 0.000 1.339 6 C CA -0.399 58.654 59.018 0.059 0.000 1.810 6 C CB -0.593 27.223 27.740 0.126 0.000 2.549 6 C HN 0.758 nan 8.230 nan 0.000 0.589 7 D N 2.893 123.280 120.400 -0.023 0.000 2.403 7 D HA -0.068 4.572 4.640 -0.000 0.000 0.227 7 D C 0.766 177.049 176.300 -0.029 0.000 0.995 7 D CA 1.221 55.194 54.000 -0.045 0.000 0.928 7 D CB 0.123 40.889 40.800 -0.055 0.000 0.887 7 D HN 0.870 nan 8.370 nan 0.000 0.529 8 Y N 0.234 120.452 120.300 -0.137 0.000 2.543 8 Y HA -0.039 4.511 4.550 -0.000 0.000 0.249 8 Y C 2.431 178.300 175.900 -0.052 0.000 1.081 8 Y CA 0.646 58.704 58.100 -0.070 0.000 1.336 8 Y CB -0.618 37.862 38.460 0.035 0.000 1.208 8 Y HN 0.096 nan 8.280 nan 0.000 0.502 9 C N 0.287 119.620 119.300 0.055 0.000 2.475 9 C HA 0.372 4.832 4.460 -0.000 0.000 0.279 9 C C 2.019 176.958 174.990 -0.086 0.000 1.322 9 C CA 1.241 60.201 59.018 -0.098 0.000 1.734 9 C CB -0.547 27.262 27.740 0.114 0.000 2.005 9 C HN 1.016 nan 8.230 nan 0.000 0.495 10 G N 0.245 109.040 108.800 -0.010 0.000 2.201 10 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.212 10 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.212 10 G C 0.297 175.205 174.900 0.013 0.000 0.994 10 G CA 0.744 45.832 45.100 -0.020 0.000 0.644 10 G HN 1.208 nan 8.290 nan 0.000 0.508 11 T N -0.087 114.497 114.554 0.050 0.000 2.802 11 T HA 0.463 4.813 4.350 -0.000 0.000 0.305 11 T C -0.108 174.624 174.700 0.052 0.000 1.053 11 T CA 0.035 62.170 62.100 0.059 0.000 1.058 11 T CB 1.383 70.307 68.868 0.094 0.000 0.988 11 T HN 0.125 nan 8.240 nan 0.000 0.539 12 D N 1.105 121.531 120.400 0.042 0.000 2.390 12 D HA 0.205 4.845 4.640 -0.000 0.000 0.249 12 D C 0.257 176.585 176.300 0.047 0.000 1.144 12 D CA 0.045 54.065 54.000 0.033 0.000 0.880 12 D CB 0.738 41.552 40.800 0.023 0.000 1.182 12 D HN 0.492 nan 8.370 nan 0.000 0.451 13 I N 2.052 122.649 120.570 0.045 0.000 2.352 13 I HA -0.029 4.141 4.170 -0.000 0.000 0.290 13 I C 0.870 177.016 176.117 0.048 0.000 1.036 13 I CA -0.516 60.821 61.300 0.061 0.000 1.336 13 I CB 0.673 38.717 38.000 0.073 0.000 1.407 13 I HN 0.232 nan 8.210 nan 0.000 0.497 14 E N 10.746 130.977 120.200 0.051 0.000 2.498 14 E HA 0.060 4.410 4.350 -0.000 0.000 0.252 14 E C -2.138 174.486 176.600 0.040 0.000 1.025 14 E CA -1.301 55.124 56.400 0.041 0.000 0.938 14 E CB 0.345 30.069 29.700 0.041 0.000 0.947 14 E HN 0.216 nan 8.360 nan 0.000 0.478 15 P HA 0.023 nan 4.420 nan 0.000 0.264 15 P C 0.439 177.759 177.300 0.033 0.000 1.183 15 P CA 1.023 64.141 63.100 0.030 0.000 0.763 15 P CB 0.632 32.345 31.700 0.021 0.000 0.807 16 G N 1.169 109.991 108.800 0.037 0.000 2.160 16 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.244 16 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.244 16 G C -0.022 174.902 174.900 0.040 0.000 1.022 16 G CA 0.174 45.295 45.100 0.035 0.000 0.741 16 G HN 0.767 nan 8.290 nan 0.000 0.508 17 T N -1.276 113.309 114.554 0.051 0.000 2.821 17 T HA 0.893 5.243 4.350 -0.000 0.000 0.306 17 T C 0.403 175.152 174.700 0.081 0.000 1.313 17 T CA 0.779 62.913 62.100 0.058 0.000 1.012 17 T CB 1.954 70.854 68.868 0.054 0.000 1.298 17 T HN 2.180 nan 8.240 nan 0.000 0.502 18 G N 0.836 109.689 108.800 0.088 0.000 2.661 18 G HA2 0.194 4.154 3.960 -0.000 0.000 0.685 18 G HA3 0.194 4.154 3.960 -0.000 0.000 0.685 18 G C -0.841 174.132 174.900 0.122 0.000 1.298 18 G CA -0.515 44.659 45.100 0.123 0.000 0.855 18 G HN 0.899 nan 8.290 nan 0.000 0.560 19 T N 0.777 115.428 114.554 0.162 0.000 2.912 19 T HA 0.656 5.006 4.350 -0.000 0.000 0.299 19 T C 0.030 174.840 174.700 0.183 0.000 1.052 19 T CA -0.383 61.802 62.100 0.141 0.000 0.996 19 T CB 1.728 70.653 68.868 0.096 0.000 1.070 19 T HN 0.854 nan 8.240 nan 0.000 0.465 20 M N 4.138 123.784 119.600 0.078 0.000 2.072 20 M HA 0.536 5.016 4.480 -0.000 0.000 0.331 20 M C -1.616 174.716 176.300 0.053 0.000 1.004 20 M CA -0.852 54.404 55.300 -0.074 0.000 0.952 20 M CB 0.416 32.839 32.600 -0.295 0.000 1.511 20 M HN 0.626 nan 8.290 nan 0.000 0.422 21 F N 5.987 125.933 119.950 -0.006 0.000 2.411 21 F HA 0.467 4.994 4.527 -0.000 0.000 0.350 21 F C -1.085 174.629 175.800 -0.143 0.000 1.114 21 F CA -0.454 57.516 58.000 -0.050 0.000 1.135 21 F CB 0.874 39.900 39.000 0.043 0.000 1.120 21 F HN 0.275 nan 8.300 nan 0.000 0.495 22 V N 7.148 126.597 119.914 -0.774 0.000 2.364 22 V HA 0.195 4.315 4.120 -0.000 0.000 0.272 22 V C 0.450 175.968 176.094 -0.960 0.000 1.036 22 V CA -0.712 61.229 62.300 -0.599 0.000 0.880 22 V CB 0.351 31.980 31.823 -0.324 0.000 0.991 22 V HN 0.677 nan 8.190 nan 0.000 0.460 23 H N 3.200 121.944 119.070 -0.543 0.000 2.660 23 H HA 0.123 4.679 4.556 -0.000 0.000 0.374 23 H C 1.111 176.317 175.328 -0.203 0.000 1.291 23 H CA -0.056 55.781 56.048 -0.352 0.000 1.437 23 H CB 1.425 31.146 29.762 -0.069 0.000 1.509 23 H HN 0.567 nan 8.280 nan 0.000 0.614 24 K N 0.690 121.116 120.400 0.043 0.000 2.044 24 K HA -0.200 4.120 4.320 -0.000 0.000 0.210 24 K C 1.262 177.873 176.600 0.017 0.000 1.049 24 K CA 2.286 58.586 56.287 0.021 0.000 0.927 24 K CB -0.135 32.398 32.500 0.057 0.000 0.713 24 K HN 0.645 nan 8.250 nan 0.000 0.443 25 D N -1.830 118.593 120.400 0.038 0.000 2.219 25 D HA -0.062 4.577 4.640 -0.000 0.000 0.205 25 D C 1.330 177.634 176.300 0.006 0.000 0.970 25 D CA 1.469 55.479 54.000 0.017 0.000 0.851 25 D CB -0.029 40.777 40.800 0.010 0.000 0.943 25 D HN 0.532 nan 8.370 nan 0.000 0.488 26 G N -0.571 108.236 108.800 0.011 0.000 2.421 26 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.188 26 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.188 26 G C 0.528 175.437 174.900 0.015 0.000 1.001 26 G CA 0.169 45.267 45.100 -0.004 0.000 0.693 26 G HN 0.726 nan 8.290 nan 0.000 0.479 27 A N 0.252 123.094 122.820 0.037 0.000 2.547 27 A HA 0.543 4.863 4.320 -0.000 0.000 0.233 27 A C 0.526 178.221 177.584 0.184 0.000 1.067 27 A CA 1.754 53.821 52.037 0.050 0.000 0.763 27 A CB 0.199 19.139 19.000 -0.100 0.000 1.007 27 A HN 0.803 nan 8.150 nan 0.000 0.506 28 T N 1.346 115.993 114.554 0.154 0.000 2.824 28 T HA 0.601 4.951 4.350 -0.000 0.000 0.282 28 T C -0.613 174.185 174.700 0.163 0.000 0.993 28 T CA -0.143 62.032 62.100 0.125 0.000 0.967 28 T CB 1.341 70.236 68.868 0.045 0.000 0.960 28 T HN 0.634 nan 8.240 nan 0.000 0.441 29 T N 3.484 118.114 114.554 0.126 0.000 2.906 29 T HA 0.337 4.687 4.350 -0.000 0.000 0.302 29 T C -0.820 173.797 174.700 -0.139 0.000 1.002 29 T CA -0.666 61.468 62.100 0.056 0.000 0.988 29 T CB 0.271 69.240 68.868 0.168 0.000 0.972 29 T HN 0.496 nan 8.240 nan 0.000 0.447 30 H N 1.974 120.983 119.070 -0.101 0.000 2.580 30 H HA 0.507 5.063 4.556 -0.000 0.000 0.322 30 H C -0.586 174.646 175.328 -0.160 0.000 1.082 30 H CA -0.219 55.814 56.048 -0.026 0.000 1.383 30 H CB 0.311 30.080 29.762 0.011 0.000 1.450 30 H HN 0.452 nan 8.280 nan 0.000 0.505 31 F N 0.730 120.780 119.950 0.167 0.000 2.480 31 F HA 0.195 4.722 4.527 -0.000 0.000 0.329 31 F C 1.096 176.968 175.800 0.120 0.000 1.091 31 F CA -0.857 57.218 58.000 0.126 0.000 0.972 31 F CB 1.266 40.292 39.000 0.044 0.000 1.150 31 F HN 0.724 nan 8.300 nan 0.000 0.467 32 C N -1.007 118.476 119.300 0.305 0.000 2.634 32 C HA 0.498 4.958 4.460 -0.000 0.000 0.268 32 C C 0.530 175.625 174.990 0.175 0.000 1.322 32 C CA 0.286 59.428 59.018 0.207 0.000 1.737 32 C CB -1.564 26.281 27.740 0.174 0.000 1.976 32 C HN 0.726 nan 8.230 nan 0.000 0.547 33 S N -0.306 115.510 115.700 0.193 0.000 2.611 33 S HA 0.445 4.915 4.470 -0.000 0.000 0.268 33 S C 0.417 175.037 174.600 0.033 0.000 1.156 33 S CA 0.403 58.664 58.200 0.101 0.000 0.817 33 S CB 0.791 64.045 63.200 0.089 0.000 1.122 33 S HN 0.833 nan 8.310 nan 0.000 0.466 34 S N 1.054 116.734 115.700 -0.033 0.000 2.383 34 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 34 S C 1.722 176.254 174.600 -0.113 0.000 1.026 34 S CA 1.275 59.407 58.200 -0.113 0.000 0.981 34 S CB -0.788 62.355 63.200 -0.095 0.000 0.818 34 S HN 0.839 nan 8.310 nan 0.000 0.472 35 K N 0.596 120.965 120.400 -0.053 0.000 2.059 35 K HA -0.180 4.140 4.320 -0.000 0.000 0.212 35 K C 2.003 178.615 176.600 0.020 0.000 1.050 35 K CA 2.080 58.341 56.287 -0.043 0.000 0.927 35 K CB -0.676 31.783 32.500 -0.069 0.000 0.714 35 K HN 0.568 nan 8.250 nan 0.000 0.447 36 C N 1.016 120.376 119.300 0.100 0.000 2.467 36 C HA 0.041 4.501 4.460 -0.000 0.000 0.279 36 C C 2.252 177.044 174.990 -0.331 0.000 1.347 36 C CA 0.348 59.409 59.018 0.072 0.000 1.748 36 C CB -0.702 27.268 27.740 0.384 0.000 1.977 36 C HN 0.566 nan 8.230 nan 0.000 0.501 37 E N 1.462 121.410 120.200 -0.420 0.000 2.051 37 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 37 E C 1.772 178.038 176.600 -0.556 0.000 0.991 37 E CA 1.028 56.841 56.400 -0.977 0.000 0.799 37 E CB -0.258 28.842 29.700 -1.000 0.000 0.748 37 E HN 0.624 nan 8.360 nan 0.000 0.449 38 N N 0.965 119.462 118.700 -0.338 0.000 2.166 38 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 38 N C 1.456 176.887 175.510 -0.131 0.000 1.019 38 N CA 0.976 53.900 53.050 -0.210 0.000 0.856 38 N CB -0.299 38.103 38.487 -0.141 0.000 0.993 38 N HN 0.138 nan 8.380 nan 0.000 0.426 39 N N 0.818 119.463 118.700 -0.092 0.000 2.270 39 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 39 N C 1.687 177.212 175.510 0.024 0.000 1.016 39 N CA 1.034 54.117 53.050 0.055 0.000 0.870 39 N CB -0.112 38.555 38.487 0.300 0.000 0.979 39 N HN 0.217 nan 8.380 nan 0.000 0.431 40 A N 0.654 123.347 122.820 -0.211 0.000 1.872 40 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 40 A C 1.633 179.205 177.584 -0.020 0.000 1.187 40 A CA 1.330 53.323 52.037 -0.072 0.000 0.614 40 A CB -0.392 18.517 19.000 -0.151 0.000 0.826 40 A HN 0.132 nan 8.150 nan 0.000 0.442 41 D N 0.085 120.410 120.400 -0.125 0.000 2.265 41 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 41 D C 1.529 177.803 176.300 -0.043 0.000 0.977 41 D CA 0.812 54.745 54.000 -0.112 0.000 0.871 41 D CB -0.160 40.531 40.800 -0.181 0.000 0.925 41 D HN 0.443 nan 8.370 nan 0.000 0.485 42 L N -0.523 120.691 121.223 -0.015 0.000 2.599 42 L HA 0.094 4.434 4.340 -0.000 0.000 0.230 42 L C 1.680 178.576 176.870 0.043 0.000 1.141 42 L CA 0.411 55.260 54.840 0.015 0.000 0.877 42 L CB -0.127 41.952 42.059 0.033 0.000 1.009 42 L HN 0.101 nan 8.230 nan 0.000 0.447 43 G N 0.327 109.161 108.800 0.057 0.000 2.176 43 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.253 43 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.253 43 G C 0.453 175.415 174.900 0.103 0.000 0.979 43 G CA -0.150 44.995 45.100 0.076 0.000 0.641 43 G HN 0.365 nan 8.290 nan 0.000 0.530 44 R N 0.928 121.507 120.500 0.133 0.000 2.643 44 R HA 0.459 4.799 4.340 -0.000 0.000 0.270 44 R C 0.053 176.469 176.300 0.195 0.000 1.061 44 R CA 0.199 56.391 56.100 0.153 0.000 1.107 44 R CB 0.479 30.891 30.300 0.186 0.000 0.999 44 R HN 0.487 nan 8.270 nan 0.000 0.460 45 E N 0.960 121.209 120.200 0.081 0.000 2.166 45 E HA 0.186 4.536 4.350 -0.000 0.000 0.275 45 E C 0.257 176.745 176.600 -0.187 0.000 0.941 45 E CA -0.410 55.980 56.400 -0.016 0.000 0.784 45 E CB 1.779 31.458 29.700 -0.034 0.000 1.115 45 E HN 0.697 nan 8.360 nan 0.000 0.399 46 A N 3.970 126.490 122.820 -0.501 0.000 2.032 46 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 46 A C 1.833 179.153 177.584 -0.439 0.000 1.165 46 A CA 1.395 53.009 52.037 -0.704 0.000 0.645 46 A CB -0.354 18.016 19.000 -1.049 0.000 0.807 46 A HN 0.582 nan 8.150 nan 0.000 0.453 47 R N -0.254 120.072 120.500 -0.290 0.000 2.115 47 R HA -0.049 4.291 4.340 -0.000 0.000 0.230 47 R C 1.018 177.215 176.300 -0.172 0.000 1.111 47 R CA 1.220 57.196 56.100 -0.206 0.000 0.976 47 R CB -0.414 29.801 30.300 -0.142 0.000 0.870 47 R HN 0.528 nan 8.270 nan 0.000 0.445 48 N N 0.818 119.428 118.700 -0.151 0.000 2.463 48 N HA 0.024 4.764 4.740 -0.000 0.000 0.181 48 N C 0.294 175.737 175.510 -0.111 0.000 1.078 48 N CA 0.537 53.528 53.050 -0.099 0.000 0.902 48 N CB 0.333 38.789 38.487 -0.052 0.000 0.970 48 N HN 0.170 nan 8.380 nan 0.000 0.451 49 L N 1.512 122.605 121.223 -0.218 0.000 2.257 49 L HA 0.209 4.549 4.340 -0.000 0.000 0.290 49 L C 1.266 177.910 176.870 -0.375 0.000 1.044 49 L CA -0.245 54.418 54.840 -0.295 0.000 0.810 49 L CB 1.301 43.028 42.059 -0.553 0.000 1.193 49 L HN -0.069 nan 8.230 nan 0.000 0.425 50 E N 3.651 123.763 120.200 -0.147 0.000 2.265 50 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 50 E C 1.468 178.050 176.600 -0.029 0.000 0.996 50 E CA 1.339 57.698 56.400 -0.068 0.000 0.832 50 E CB 0.095 29.815 29.700 0.033 0.000 0.756 50 E HN 0.784 nan 8.360 nan 0.000 0.491 51 W N 0.783 122.091 121.300 0.014 0.000 2.584 51 W HA 0.110 4.770 4.660 -0.000 0.000 0.264 51 W C 0.238 176.768 176.519 0.019 0.000 1.264 51 W CA 0.125 57.482 57.345 0.020 0.000 1.306 51 W CB -0.825 28.653 29.460 0.031 0.000 1.110 51 W HN -0.278 nan 8.180 nan 0.000 0.606 52 T N 3.187 117.394 114.554 -0.579 0.000 2.870 52 T HA -0.026 4.324 4.350 -0.000 0.000 0.300 52 T C 0.699 175.270 174.700 -0.216 0.000 0.989 52 T CA 0.162 61.951 62.100 -0.518 0.000 1.139 52 T CB 1.277 69.648 68.868 -0.828 0.000 0.920 52 T HN -0.108 nan 8.240 nan 0.000 0.537 53 D N 2.291 122.630 120.400 -0.102 0.000 2.149 53 D HA -0.087 4.553 4.640 -0.000 0.000 0.198 53 D C 2.156 178.396 176.300 -0.101 0.000 0.990 53 D CA 1.321 55.285 54.000 -0.060 0.000 0.839 53 D CB -0.187 40.602 40.800 -0.019 0.000 0.948 53 D HN 0.516 nan 8.370 nan 0.000 0.460 54 T N 0.324 114.786 114.554 -0.153 0.000 2.607 54 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 54 T C 1.974 176.583 174.700 -0.152 0.000 1.049 54 T CA 1.990 63.994 62.100 -0.161 0.000 1.162 54 T CB -0.488 68.242 68.868 -0.229 0.000 0.863 54 T HN 0.232 nan 8.240 nan 0.000 0.424 55 A N 1.655 124.357 122.820 -0.196 0.000 1.978 55 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 55 A C 1.617 179.138 177.584 -0.105 0.000 1.170 55 A CA 1.081 53.021 52.037 -0.162 0.000 0.636 55 A CB -0.339 18.535 19.000 -0.209 0.000 0.810 55 A HN 0.423 nan 8.150 nan 0.000 0.448 56 R N 0.000 120.445 120.500 -0.092 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.069 56.100 -0.052 0.000 0.000 56 R CB 0.000 30.282 30.300 -0.030 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000