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 1hqq_1_G DATA FIRST_RESID 1 DATA SEQUENCE RccHPQcGAV EEc 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.311 176.300 0.018 0.000 0.893 1 R CA 0.000 56.107 56.100 0.012 0.000 0.921 1 R CB 0.000 30.306 30.300 0.010 0.000 0.687 2 c N 2.199 120.812 118.600 0.022 0.000 2.566 2 c HA 0.390 4.960 4.570 0.000 0.000 0.393 2 c C 1.208 175.320 174.090 0.038 0.000 1.309 2 c CA -0.071 56.278 56.329 0.034 0.000 1.801 2 c CB -0.441 42.090 42.510 0.035 0.000 2.493 2 c HN 0.706 nan 8.230 nan 0.000 0.575 3 c N 5.798 124.432 118.600 0.056 0.000 3.115 3 c HA 0.383 4.953 4.570 0.000 0.000 0.277 3 c C 0.074 174.208 174.090 0.073 0.000 1.460 3 c CA -0.203 56.155 56.329 0.048 0.000 1.789 3 c CB -1.984 40.549 42.510 0.039 0.000 2.674 3 c HN 0.936 nan 8.230 nan 0.000 0.582 4 H N 0.650 119.720 119.070 -0.000 0.000 2.637 4 H HA 0.268 4.824 4.556 -0.000 0.000 0.363 4 H C -2.328 173.000 175.328 -0.000 0.000 1.131 4 H CA -1.280 54.768 56.048 -0.000 0.000 1.183 4 H CB 2.682 32.444 29.762 -0.000 0.000 1.637 4 H HN -0.207 nan 8.280 nan 0.000 0.531 5 P HA -0.191 nan 4.420 nan 0.000 0.216 5 P C 1.435 178.800 177.300 0.110 0.000 1.150 5 P CA 1.496 64.554 63.100 -0.070 0.000 0.843 5 P CB 0.265 31.860 31.700 -0.176 0.000 0.787 6 Q N -0.333 119.681 119.800 0.357 0.000 2.170 6 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 6 Q C 1.200 177.267 176.000 0.113 0.000 0.976 6 Q CA 1.766 57.696 55.803 0.213 0.000 0.858 6 Q CB -0.463 28.378 28.738 0.172 0.000 0.907 6 Q HN 0.333 nan 8.270 nan 0.000 0.433 7 c N -1.178 117.492 118.600 0.118 0.000 2.454 7 c HA 0.606 5.176 4.570 0.000 0.000 0.321 7 c C 1.287 175.405 174.090 0.046 0.000 1.299 7 c CA -0.298 56.066 56.329 0.059 0.000 1.683 7 c CB -1.251 41.287 42.510 0.047 0.000 1.772 7 c HN 0.621 nan 8.230 nan 0.000 0.596 8 G N 0.485 109.313 108.800 0.047 0.000 2.160 8 G HA2 0.110 4.070 3.960 0.000 0.000 0.244 8 G HA3 0.110 4.070 3.960 0.000 0.000 0.244 8 G C 0.254 175.166 174.900 0.021 0.000 1.022 8 G CA 0.197 45.314 45.100 0.028 0.000 0.741 8 G HN 1.527 nan 8.290 nan 0.000 0.508 9 A N -0.983 121.851 122.820 0.023 0.000 2.540 9 A HA 0.599 4.919 4.320 0.000 0.000 0.239 9 A C 1.438 179.022 177.584 0.001 0.000 1.061 9 A CA 0.920 52.964 52.037 0.011 0.000 0.758 9 A CB 0.791 19.795 19.000 0.006 0.000 0.991 9 A HN 1.052 nan 8.150 nan 0.000 0.502 10 V N 1.929 121.843 119.914 0.000 0.000 2.908 10 V HA 0.072 4.192 4.120 0.000 0.000 0.240 10 V C 1.017 177.107 176.094 -0.006 0.000 1.117 10 V CA 1.722 64.021 62.300 -0.003 0.000 1.133 10 V CB -0.294 31.529 31.823 -0.000 0.000 0.857 10 V HN 1.012 nan 8.190 nan 0.000 0.478 11 E N 0.109 120.306 120.200 -0.005 0.000 2.249 11 E HA 0.514 4.864 4.350 0.000 0.000 0.263 11 E C -0.964 175.631 176.600 -0.008 0.000 0.950 11 E CA -0.767 55.629 56.400 -0.006 0.000 0.827 11 E CB 1.635 31.333 29.700 -0.003 0.000 1.220 11 E HN 0.300 nan 8.360 nan 0.000 0.411 12 E N 0.324 120.518 120.200 -0.010 0.000 2.313 12 E HA 0.244 4.594 4.350 0.000 0.000 0.272 12 E C -0.662 175.935 176.600 -0.006 0.000 1.038 12 E CA -0.698 55.695 56.400 -0.012 0.000 0.863 12 E CB 1.223 30.914 29.700 -0.014 0.000 1.060 12 E HN 0.438 nan 8.360 nan 0.000 0.402 13 c N 0.000 118.598 118.600 -0.004 0.000 0.000 13 c HA 0.000 4.570 4.570 0.000 0.000 0.000 13 c CA 0.000 56.330 56.329 0.001 0.000 0.000 13 c CB 0.000 42.514 42.510 0.006 0.000 0.000 13 c HN 0.000 nan 8.230 nan 0.000 0.000