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 1wqe_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDPcEEVcIQ HTGDVKAcEE AcQ 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 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 1 N C 0.000 175.505 175.510 -0.009 0.000 1.280 1 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 1 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 2 D N 0.889 121.282 120.400 -0.011 0.000 2.210 2 D HA 0.341 4.974 4.640 -0.013 0.000 0.249 2 D C -0.572 175.716 176.300 -0.020 0.000 1.062 2 D CA -1.738 52.253 54.000 -0.014 0.000 0.891 2 D CB 1.287 42.079 40.800 -0.014 0.000 1.186 2 D HN 0.121 8.485 8.370 -0.011 0.000 0.432 3 P HA -0.191 4.210 4.420 -0.030 0.000 0.216 3 P C 0.651 177.924 177.300 -0.045 0.000 1.150 3 P CA 1.507 64.589 63.100 -0.031 0.000 0.837 3 P CB 0.303 31.986 31.700 -0.028 0.000 0.786 4 c N -1.099 117.477 118.600 -0.040 0.000 2.504 4 c HA -0.253 4.281 4.570 -0.060 0.000 0.285 4 c C 1.844 175.905 174.090 -0.048 0.000 1.225 4 c CA 3.015 59.316 56.329 -0.046 0.000 1.755 4 c CB -1.120 41.370 42.510 -0.032 0.000 2.065 4 c HN 0.251 8.448 8.230 -0.031 0.015 0.452 5 E N 0.948 121.129 120.200 -0.032 0.000 2.171 5 E HA -0.432 3.903 4.350 -0.024 0.000 0.197 5 E C 2.172 178.755 176.600 -0.028 0.000 0.997 5 E CA 3.339 59.724 56.400 -0.025 0.000 0.810 5 E CB -0.479 29.212 29.700 -0.016 0.000 0.738 5 E HN 0.321 8.665 8.360 -0.026 0.000 0.467 6 E N -0.365 119.815 120.200 -0.033 0.000 2.107 6 E HA -0.226 4.113 4.350 -0.019 0.000 0.191 6 E C 2.664 179.232 176.600 -0.054 0.000 0.982 6 E CA 3.142 59.523 56.400 -0.031 0.000 0.809 6 E CB -0.165 29.519 29.700 -0.027 0.000 0.756 6 E HN -0.171 8.065 8.360 -0.033 0.105 0.459 7 V N -0.087 119.769 119.914 -0.098 0.000 2.427 7 V HA -0.456 3.536 4.120 -0.213 0.000 0.248 7 V C 1.986 177.948 176.094 -0.220 0.000 1.051 7 V CA 3.961 66.135 62.300 -0.210 0.000 1.048 7 V CB -0.629 31.041 31.823 -0.255 0.000 0.666 7 V HN 0.382 8.308 8.190 -0.085 0.213 0.456 8 c N 0.165 118.702 118.600 -0.105 0.000 2.496 8 c HA -0.355 4.203 4.570 -0.020 0.000 0.281 8 c C 2.424 176.529 174.090 0.025 0.000 1.250 8 c CA 5.093 61.405 56.329 -0.030 0.000 1.717 8 c CB -1.484 41.017 42.510 -0.016 0.000 2.082 8 c HN -0.191 7.908 8.230 -0.086 0.080 0.472 9 I N -0.419 120.157 120.570 0.011 0.000 2.248 9 I HA -0.526 3.689 4.170 0.028 -0.029 0.248 9 I C 2.872 179.017 176.117 0.046 0.000 1.107 9 I CA 4.341 65.656 61.300 0.024 0.000 1.373 9 I CB -0.166 37.840 38.000 0.011 0.000 1.055 9 I HN 0.004 8.211 8.210 -0.006 0.000 0.418 10 Q N -2.974 116.855 119.800 0.047 0.000 2.369 10 Q HA -0.240 4.140 4.340 0.066 0.000 0.206 10 Q C 1.255 177.372 176.000 0.194 0.000 0.963 10 Q CA 2.551 58.406 55.803 0.087 0.000 0.894 10 Q CB -0.031 28.746 28.738 0.064 0.000 0.965 10 Q HN -0.172 7.994 8.270 0.015 0.112 0.475 11 H N -2.779 116.291 119.070 -0.000 0.000 2.355 11 H HA 0.066 4.622 4.556 -0.000 0.000 0.312 11 H C 1.258 176.586 175.328 -0.000 0.000 1.051 11 H CA 1.302 57.350 56.048 -0.000 0.000 1.389 11 H CB 2.588 32.350 29.762 -0.000 0.000 1.455 11 H HN -0.079 8.116 8.280 0.179 0.193 0.575 12 T N -2.589 112.047 114.554 0.138 0.000 3.023 12 T HA 0.128 4.504 4.350 0.044 0.000 0.253 12 T C -0.330 174.397 174.700 0.044 0.000 1.038 12 T CA 0.399 62.538 62.100 0.065 0.000 0.962 12 T CB 1.229 70.132 68.868 0.058 0.000 1.018 12 T HN 0.293 8.515 8.240 0.156 0.112 0.521 13 G N 1.550 110.379 108.800 0.048 0.000 2.187 13 G HA2 -0.304 3.735 3.960 0.029 0.000 0.261 13 G HA3 -0.304 3.671 3.960 0.025 0.000 0.261 13 G C -0.622 174.290 174.900 0.022 0.000 1.000 13 G CA 0.697 45.815 45.100 0.030 0.000 0.718 13 G HN -0.660 7.571 8.290 0.066 0.099 0.519 14 D N -1.729 118.685 120.400 0.023 0.000 2.522 14 D HA 0.071 4.719 4.640 0.013 0.000 0.218 14 D C -0.079 176.228 176.300 0.012 0.000 1.149 14 D CA -1.401 52.609 54.000 0.016 0.000 0.981 14 D CB -1.813 38.997 40.800 0.018 0.000 1.041 14 D HN -0.366 7.968 8.370 0.031 0.054 0.518 15 V N 4.619 124.538 119.914 0.009 0.000 2.214 15 V HA -0.547 3.576 4.120 0.004 0.000 0.244 15 V C 1.580 177.676 176.094 0.003 0.000 1.045 15 V CA 4.134 66.437 62.300 0.005 0.000 0.993 15 V CB 0.160 31.985 31.823 0.004 0.000 0.633 15 V HN -0.824 7.372 8.190 0.010 0.000 0.449 16 K N -0.753 119.649 120.400 0.004 0.000 2.228 16 K HA -0.399 3.922 4.320 0.002 0.000 0.205 16 K C 1.989 178.591 176.600 0.003 0.000 1.045 16 K CA 3.454 59.743 56.287 0.003 0.000 0.931 16 K CB -1.157 31.345 32.500 0.003 0.000 0.727 16 K HN 0.278 8.531 8.250 0.004 0.000 0.458 17 A N -0.014 122.809 122.820 0.005 0.000 1.841 17 A HA -0.092 4.231 4.320 0.005 0.000 0.214 17 A C 1.979 179.564 177.584 0.003 0.000 1.195 17 A CA 2.739 54.779 52.037 0.005 0.000 0.611 17 A CB -0.910 18.095 19.000 0.009 0.000 0.835 17 A HN -0.125 7.900 8.150 0.006 0.128 0.443 18 c N -0.764 117.837 118.600 0.002 0.000 2.446 18 c HA -0.287 4.281 4.570 -0.003 0.000 0.279 18 c C 2.154 176.242 174.090 -0.004 0.000 1.366 18 c CA 1.937 58.264 56.329 -0.003 0.000 1.763 18 c CB -2.737 39.769 42.510 -0.007 0.000 1.929 18 c HN 0.020 8.252 8.230 0.004 0.000 0.509 19 E N 0.000 120.199 120.200 -0.002 0.000 2.070 19 E HA -0.461 4.028 4.350 -0.004 -0.142 0.197 19 E C 1.790 178.389 176.600 -0.002 0.000 1.004 19 E CA 3.714 60.112 56.400 -0.003 0.000 0.805 19 E CB -0.198 29.502 29.700 -0.001 0.000 0.744 19 E HN 0.522 8.681 8.360 -0.001 0.201 0.451 20 E N -3.596 116.603 120.200 -0.001 0.000 2.140 20 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 20 E C 1.932 178.531 176.600 -0.002 0.000 0.973 20 E CA 1.502 57.901 56.400 -0.001 0.000 0.829 20 E CB -0.294 29.407 29.700 -0.000 0.000 0.781 20 E HN -0.662 7.694 8.360 -0.000 0.004 0.466 21 A N -1.585 121.234 122.820 -0.002 0.000 2.067 21 A HA -0.177 4.142 4.320 -0.001 0.000 0.219 21 A C 0.805 178.386 177.584 -0.005 0.000 1.158 21 A CA 1.841 53.877 52.037 -0.002 0.000 0.661 21 A CB 0.136 19.135 19.000 -0.001 0.000 0.801 21 A HN 0.076 8.165 8.150 -0.001 0.060 0.452 22 c N -4.981 113.616 118.600 -0.006 0.000 3.270 22 c HA 0.232 4.797 4.570 -0.009 0.000 0.369 22 c C -0.696 173.390 174.090 -0.007 0.000 1.326 22 c CA 0.024 56.348 56.329 -0.008 0.000 1.846 22 c CB 0.543 43.046 42.510 -0.012 0.000 2.534 22 c HN 0.525 8.621 8.230 -0.005 0.130 0.649 23 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 23 Q HA 0.000 4.428 4.340 -0.003 -0.090 0.214 23 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 23 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 23 Q HN 0.000 8.082 8.270 -0.005 0.185 0.481