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 1oqd_1_O DATA FIRST_RESID 1 DATA SEQUENCE cSQNEYFDSL LHAcIPcQLR cSSNTPPLTc QRYcNASVT 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.077 174.090 -0.021 0.000 1.270 1 c CA 0.000 56.303 56.329 -0.043 0.000 1.963 1 c CB 0.000 42.500 42.510 -0.017 0.000 2.134 2 S N -0.713 114.981 115.700 -0.010 0.000 4.209 2 S HA 0.438 4.908 4.470 -0.000 0.000 0.225 2 S C -1.180 173.413 174.600 -0.011 0.000 1.128 2 S CA 0.324 58.523 58.200 -0.003 0.000 1.240 2 S CB -0.453 62.745 63.200 -0.003 0.000 1.892 2 S HN 2.062 nan 8.310 nan 0.000 0.639 3 Q N 1.792 121.587 119.800 -0.008 0.000 2.443 3 Q HA -0.251 4.089 4.340 -0.000 0.000 0.337 3 Q C -1.027 174.941 176.000 -0.054 0.000 1.401 3 Q CA 1.181 56.977 55.803 -0.013 0.000 0.943 3 Q CB -2.807 25.926 28.738 -0.008 0.000 1.177 3 Q HN 0.722 nan 8.270 nan 0.000 0.394 4 N N -0.703 117.956 118.700 -0.068 0.000 2.708 4 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 4 N C -0.406 174.911 175.510 -0.322 0.000 1.097 4 N CA 1.912 54.830 53.050 -0.221 0.000 0.710 4 N CB -0.496 37.812 38.487 -0.299 0.000 1.032 4 N HN 0.860 nan 8.380 nan 0.000 0.551 5 E N -1.087 119.043 120.200 -0.116 0.000 2.808 5 E HA 0.685 5.035 4.350 -0.000 0.000 0.213 5 E C -0.437 176.244 176.600 0.135 0.000 0.784 5 E CA -0.837 55.544 56.400 -0.031 0.000 1.154 5 E CB 1.019 30.695 29.700 -0.038 0.000 1.693 5 E HN 0.291 nan 8.360 nan 0.000 0.422 6 Y N -1.496 118.795 120.300 -0.015 0.000 2.573 6 Y HA 0.439 4.989 4.550 -0.000 0.000 0.328 6 Y C -1.959 174.010 175.900 0.115 0.000 1.170 6 Y CA -1.325 56.797 58.100 0.037 0.000 1.078 6 Y CB 0.553 39.014 38.460 0.002 0.000 1.341 6 Y HN 0.379 nan 8.280 nan 0.000 0.459 7 F N 4.645 124.588 119.950 -0.012 0.000 2.390 7 F HA 0.334 4.861 4.527 0.000 0.000 0.361 7 F C 0.044 175.819 175.800 -0.042 0.000 1.124 7 F CA -0.755 57.184 58.000 -0.101 0.000 1.149 7 F CB 0.356 39.345 39.000 -0.019 0.000 1.160 7 F HN 0.683 nan 8.300 nan 0.000 0.501 8 D N 3.912 123.889 120.400 -0.706 0.000 2.338 8 D HA 0.035 4.675 4.640 -0.000 0.000 0.255 8 D C 0.648 176.597 176.300 -0.584 0.000 1.237 8 D CA 0.288 54.024 54.000 -0.441 0.000 0.883 8 D CB 1.422 41.972 40.800 -0.418 0.000 1.087 8 D HN 0.584 nan 8.370 nan 0.000 0.485 9 S N 3.064 118.600 115.700 -0.273 0.000 2.481 9 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 9 S C 1.597 176.199 174.600 0.003 0.000 0.996 9 S CA -0.058 58.076 58.200 -0.110 0.000 0.942 9 S CB 0.135 63.353 63.200 0.031 0.000 0.768 9 S HN 0.520 nan 8.310 nan 0.000 0.520 10 L N 1.069 122.232 121.223 -0.100 0.000 2.131 10 L HA 0.227 4.567 4.340 -0.000 0.000 0.206 10 L C 1.461 178.159 176.870 -0.286 0.000 1.087 10 L CA 1.660 56.415 54.840 -0.142 0.000 0.767 10 L CB -0.234 41.774 42.059 -0.085 0.000 0.917 10 L HN 0.264 nan 8.230 nan 0.000 0.441 11 L N -2.113 118.946 121.223 -0.273 0.000 2.616 11 L HA 0.174 4.514 4.340 -0.000 0.000 0.229 11 L C 0.177 176.903 176.870 -0.240 0.000 1.110 11 L CA -0.075 54.599 54.840 -0.276 0.000 0.884 11 L CB -0.389 41.553 42.059 -0.195 0.000 1.115 11 L HN 0.316 nan 8.230 nan 0.000 0.481 12 H N -0.390 118.469 119.070 -0.352 0.000 2.770 12 H HA -0.119 4.437 4.556 -0.000 0.000 0.309 12 H C 0.225 175.446 175.328 -0.179 0.000 1.206 12 H CA -0.079 55.769 56.048 -0.334 0.000 1.147 12 H CB -0.985 28.769 29.762 -0.013 0.000 1.422 12 H HN 0.576 nan 8.280 nan 0.000 0.420 13 A N -0.451 122.180 122.820 -0.316 0.000 2.567 13 A HA 0.646 4.966 4.320 -0.000 0.000 0.289 13 A C -0.684 176.865 177.584 -0.058 0.000 1.177 13 A CA -0.238 51.802 52.037 0.005 0.000 0.694 13 A CB 1.424 20.400 19.000 -0.041 0.000 1.292 13 A HN 0.276 nan 8.150 nan 0.000 0.425 14 c N 1.389 120.008 118.600 0.031 0.000 2.295 14 c HA 0.705 5.275 4.570 -0.000 0.000 0.331 14 c C -0.340 173.634 174.090 -0.193 0.000 1.280 14 c CA -0.482 55.817 56.329 -0.050 0.000 1.746 14 c CB -0.671 41.860 42.510 0.035 0.000 2.328 14 c HN 0.485 nan 8.230 nan 0.000 0.521 15 I N 4.261 124.586 120.570 -0.409 0.000 2.569 15 I HA 0.381 4.551 4.170 -0.000 0.000 0.296 15 I C -2.412 173.624 176.117 -0.135 0.000 1.028 15 I CA -2.964 58.137 61.300 -0.331 0.000 1.082 15 I CB 1.547 39.253 38.000 -0.489 0.000 1.264 15 I HN 0.244 nan 8.210 nan 0.000 0.429 16 P HA 0.094 nan 4.420 nan 0.000 0.261 16 P C 0.889 178.230 177.300 0.068 0.000 1.203 16 P CA 0.091 63.188 63.100 -0.005 0.000 0.767 16 P CB 0.365 32.073 31.700 0.013 0.000 0.785 17 c N 2.769 121.335 118.600 -0.056 0.000 2.391 17 c HA -0.261 4.309 4.570 -0.000 0.000 0.276 17 c C 2.510 176.640 174.090 0.067 0.000 1.191 17 c CA 1.229 57.522 56.329 -0.062 0.000 1.808 17 c CB -1.254 40.994 42.510 -0.438 0.000 2.095 17 c HN 0.687 nan 8.230 nan 0.000 0.478 18 Q N 0.052 119.940 119.800 0.146 0.000 2.012 18 Q HA -0.282 4.058 4.340 -0.000 0.000 0.211 18 Q C 2.173 178.263 176.000 0.151 0.000 1.009 18 Q CA 1.919 57.887 55.803 0.275 0.000 0.866 18 Q CB -0.527 28.357 28.738 0.244 0.000 0.945 18 Q HN 0.666 nan 8.270 nan 0.000 0.414 19 L N 0.164 121.462 121.223 0.124 0.000 2.085 19 L HA -0.303 4.037 4.340 -0.000 0.000 0.218 19 L C 2.656 179.568 176.870 0.071 0.000 1.080 19 L CA 1.384 56.283 54.840 0.099 0.000 0.776 19 L CB -0.625 41.506 42.059 0.121 0.000 0.891 19 L HN 0.272 nan 8.230 nan 0.000 0.437 20 R N -0.671 119.858 120.500 0.049 0.000 2.062 20 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 20 R C 2.315 178.612 176.300 -0.005 0.000 1.128 20 R CA 1.466 57.545 56.100 -0.034 0.000 0.960 20 R CB -1.379 28.798 30.300 -0.205 0.000 0.855 20 R HN 0.422 nan 8.270 nan 0.000 0.432 21 c N 1.144 119.768 118.600 0.040 0.000 2.392 21 c HA -0.103 4.467 4.570 -0.000 0.000 0.276 21 c C 1.549 175.658 174.090 0.031 0.000 1.212 21 c CA 0.750 57.112 56.329 0.055 0.000 1.791 21 c CB -1.037 41.542 42.510 0.115 0.000 2.063 21 c HN 0.327 nan 8.230 nan 0.000 0.481 22 S N 1.387 117.108 115.700 0.035 0.000 3.716 22 S HA 0.168 4.638 4.470 -0.000 0.000 0.254 22 S C 0.497 175.104 174.600 0.012 0.000 1.209 22 S CA 0.216 58.430 58.200 0.024 0.000 1.026 22 S CB -0.414 62.804 63.200 0.031 0.000 1.625 22 S HN 0.682 nan 8.310 nan 0.000 0.500 23 S N 3.018 118.721 115.700 0.005 0.000 3.866 23 S HA -0.135 4.335 4.470 -0.000 0.000 0.427 23 S C -0.278 174.319 174.600 -0.004 0.000 0.891 23 S CA 0.427 58.627 58.200 0.000 0.000 1.275 23 S CB -1.607 61.594 63.200 0.002 0.000 0.872 23 S HN 0.994 nan 8.310 nan 0.000 0.562 24 N N -1.929 116.765 118.700 -0.010 0.000 4.101 24 N HA 0.018 4.758 4.740 -0.000 0.000 0.182 24 N C -0.760 174.732 175.510 -0.030 0.000 1.306 24 N CA -0.358 52.681 53.050 -0.018 0.000 0.883 24 N CB -0.375 38.101 38.487 -0.018 0.000 1.686 24 N HN 0.085 nan 8.380 nan 0.000 0.801 25 T N 1.756 116.295 114.554 -0.026 0.000 2.468 25 T HA -0.119 4.231 4.350 -0.000 0.000 0.471 25 T C -2.291 172.379 174.700 -0.050 0.000 0.828 25 T CA 0.276 62.358 62.100 -0.030 0.000 3.929 25 T CB -1.213 67.638 68.868 -0.027 0.000 0.570 25 T HN 0.470 nan 8.240 nan 0.000 0.201 26 P HA 0.148 nan 4.420 nan 0.000 0.262 26 P C -1.870 175.378 177.300 -0.088 0.000 1.182 26 P CA -1.054 61.996 63.100 -0.082 0.000 0.761 26 P CB 0.075 31.749 31.700 -0.044 0.000 0.795 27 P HA 0.008 nan 4.420 nan 0.000 0.274 27 P C 0.029 177.286 177.300 -0.071 0.000 1.264 27 P CA -0.291 62.737 63.100 -0.120 0.000 0.795 27 P CB 0.126 31.703 31.700 -0.205 0.000 1.064 28 L N -2.324 118.878 121.223 -0.035 0.000 2.332 28 L HA 0.042 4.382 4.340 -0.000 0.000 0.219 28 L C 1.245 178.117 176.870 0.003 0.000 1.199 28 L CA 0.522 55.359 54.840 -0.005 0.000 0.830 28 L CB -2.670 39.395 42.059 0.010 0.000 1.192 28 L HN 0.651 nan 8.230 nan 0.000 0.571 29 T N -2.088 112.481 114.554 0.024 0.000 3.854 29 T HA -0.245 4.105 4.350 -0.000 0.000 0.343 29 T C 0.851 175.572 174.700 0.034 0.000 0.767 29 T CA 1.449 63.571 62.100 0.037 0.000 1.840 29 T CB -0.871 68.027 68.868 0.051 0.000 1.922 29 T HN 0.761 nan 8.240 nan 0.000 0.770 30 c N -1.669 116.949 118.600 0.030 0.000 4.673 30 c HA 0.251 4.821 4.570 -0.000 0.000 0.528 30 c C 2.048 176.194 174.090 0.093 0.000 1.406 30 c CA 0.346 56.703 56.329 0.047 0.000 2.438 30 c CB -0.381 42.099 42.510 -0.051 0.000 3.494 30 c HN 0.761 nan 8.230 nan 0.000 0.537 31 Q N 1.798 121.623 119.800 0.042 0.000 2.062 31 Q HA -0.299 4.041 4.340 -0.000 0.000 0.209 31 Q C 2.314 178.347 176.000 0.056 0.000 0.996 31 Q CA 2.399 58.223 55.803 0.035 0.000 0.859 31 Q CB -0.163 28.584 28.738 0.016 0.000 0.920 31 Q HN 0.637 nan 8.270 nan 0.000 0.415 32 R N -0.932 119.608 120.500 0.067 0.000 2.070 32 R HA -0.229 4.111 4.340 -0.000 0.000 0.233 32 R C 2.314 178.668 176.300 0.091 0.000 1.137 32 R CA 1.684 57.823 56.100 0.065 0.000 0.945 32 R CB -0.707 29.631 30.300 0.064 0.000 0.845 32 R HN 0.455 nan 8.270 nan 0.000 0.430 33 Y N 1.142 121.446 120.300 0.006 0.000 2.132 33 Y HA -0.388 4.162 4.550 -0.000 0.000 0.280 33 Y C 2.275 178.179 175.900 0.007 0.000 1.193 33 Y CA 1.967 60.073 58.100 0.011 0.000 1.157 33 Y CB -0.602 37.870 38.460 0.019 0.000 0.966 33 Y HN 0.234 nan 8.280 nan 0.000 0.511 34 c N 0.575 119.201 118.600 0.043 0.000 2.440 34 c HA -0.138 4.432 4.570 -0.000 0.000 0.278 34 c C 2.376 176.412 174.090 -0.090 0.000 1.295 34 c CA 0.967 57.262 56.329 -0.057 0.000 1.738 34 c CB -1.326 41.208 42.510 0.040 0.000 1.987 34 c HN 0.623 nan 8.230 nan 0.000 0.492 35 N N 1.799 120.473 118.700 -0.043 0.000 2.364 35 N HA -0.058 4.682 4.740 -0.000 0.000 0.183 35 N C 1.502 176.970 175.510 -0.070 0.000 1.022 35 N CA 1.462 54.488 53.050 -0.041 0.000 0.883 35 N CB -0.299 38.181 38.487 -0.013 0.000 0.965 35 N HN 0.601 nan 8.380 nan 0.000 0.438 36 A N 0.174 122.926 122.820 -0.112 0.000 2.307 36 A HA 0.106 4.426 4.320 -0.000 0.000 0.218 36 A C 1.963 179.408 177.584 -0.231 0.000 1.228 36 A CA 0.453 52.406 52.037 -0.140 0.000 0.857 36 A CB -0.074 18.859 19.000 -0.112 0.000 0.897 36 A HN 0.309 nan 8.150 nan 0.000 0.495 37 S N -2.020 113.529 115.700 -0.252 0.000 2.506 37 S HA 0.135 4.605 4.470 -0.000 0.000 0.219 37 S C 1.262 175.784 174.600 -0.130 0.000 1.031 37 S CA 0.906 58.957 58.200 -0.248 0.000 0.911 37 S CB 0.084 63.110 63.200 -0.291 0.000 0.812 37 S HN 0.105 nan 8.310 nan 0.000 0.497 38 V N 1.279 121.134 119.914 -0.098 0.000 2.939 38 V HA 0.159 4.279 4.120 -0.000 0.000 0.228 38 V C 1.485 177.550 176.094 -0.048 0.000 1.162 38 V CA 1.020 63.283 62.300 -0.060 0.000 1.222 38 V CB -0.777 31.019 31.823 -0.045 0.000 1.053 38 V HN 0.429 nan 8.190 nan 0.000 0.504 39 T N 0.000 114.528 114.554 -0.044 0.000 3.816 39 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 39 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 39 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 39 T HN 0.000 nan 8.240 nan 0.000 0.658