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_E 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 1.731 120.344 118.600 0.021 0.000 2.394 2 c HA 0.464 5.034 4.570 0.000 0.000 0.362 2 c C 1.260 175.372 174.090 0.038 0.000 1.268 2 c CA -0.240 56.109 56.329 0.033 0.000 1.828 2 c CB -0.199 42.331 42.510 0.035 0.000 2.442 2 c HN 0.712 nan 8.230 nan 0.000 0.549 3 c N 5.390 124.023 118.600 0.055 0.000 3.125 3 c HA 0.364 4.934 4.570 0.000 0.000 0.284 3 c C 0.217 174.351 174.090 0.072 0.000 1.386 3 c CA -0.162 56.196 56.329 0.048 0.000 1.763 3 c CB -2.025 40.508 42.510 0.039 0.000 2.377 3 c HN 0.924 nan 8.230 nan 0.000 0.620 4 H N 0.709 119.779 119.070 -0.000 0.000 2.637 4 H HA 0.264 4.820 4.556 -0.000 0.000 0.363 4 H C -2.280 173.048 175.328 -0.000 0.000 1.131 4 H CA -1.345 54.703 56.048 -0.000 0.000 1.183 4 H CB 2.590 32.352 29.762 -0.000 0.000 1.637 4 H HN -0.197 nan 8.280 nan 0.000 0.531 5 P HA -0.184 nan 4.420 nan 0.000 0.217 5 P C 1.414 178.786 177.300 0.119 0.000 1.148 5 P CA 1.419 64.484 63.100 -0.057 0.000 0.828 5 P CB 0.271 31.874 31.700 -0.163 0.000 0.783 6 Q N -0.366 119.661 119.800 0.378 0.000 2.124 6 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 6 Q C 1.248 177.314 176.000 0.110 0.000 0.977 6 Q CA 1.729 57.661 55.803 0.215 0.000 0.850 6 Q CB -0.437 28.397 28.738 0.159 0.000 0.901 6 Q HN 0.329 nan 8.270 nan 0.000 0.429 7 c N -1.181 117.487 118.600 0.113 0.000 2.509 7 c HA 0.594 5.164 4.570 0.000 0.000 0.301 7 c C 1.296 175.413 174.090 0.045 0.000 1.317 7 c CA -0.264 56.099 56.329 0.057 0.000 1.667 7 c CB -1.240 41.297 42.510 0.045 0.000 1.717 7 c HN 0.623 nan 8.230 nan 0.000 0.595 8 G N 0.428 109.257 108.800 0.048 0.000 2.149 8 G HA2 0.124 4.084 3.960 0.000 0.000 0.235 8 G HA3 0.124 4.084 3.960 0.000 0.000 0.235 8 G C 0.242 175.155 174.900 0.022 0.000 1.018 8 G CA 0.173 45.291 45.100 0.029 0.000 0.728 8 G HN 1.525 nan 8.290 nan 0.000 0.508 9 A N -0.904 121.931 122.820 0.025 0.000 2.565 9 A HA 0.576 4.896 4.320 0.000 0.000 0.237 9 A C 1.460 179.045 177.584 0.001 0.000 1.053 9 A CA 0.990 53.034 52.037 0.012 0.000 0.755 9 A CB 0.672 19.675 19.000 0.006 0.000 0.980 9 A HN 1.080 nan 8.150 nan 0.000 0.506 10 V N 2.266 122.180 119.914 0.001 0.000 2.806 10 V HA 0.061 4.181 4.120 0.000 0.000 0.239 10 V C 0.967 177.058 176.094 -0.006 0.000 1.113 10 V CA 1.333 63.632 62.300 -0.002 0.000 1.137 10 V CB -0.564 31.260 31.823 0.000 0.000 0.865 10 V HN 0.918 nan 8.190 nan 0.000 0.482 11 E N -0.061 120.137 120.200 -0.004 0.000 2.254 11 E HA 0.448 4.798 4.350 0.000 0.000 0.258 11 E C -0.687 175.908 176.600 -0.009 0.000 1.033 11 E CA -0.553 55.844 56.400 -0.006 0.000 0.893 11 E CB 1.268 30.966 29.700 -0.003 0.000 1.204 11 E HN 0.339 nan 8.360 nan 0.000 0.425 12 E N 0.241 120.435 120.200 -0.010 0.000 2.231 12 E HA 0.273 4.623 4.350 0.000 0.000 0.277 12 E C -0.862 175.735 176.600 -0.006 0.000 0.999 12 E CA -0.643 55.750 56.400 -0.012 0.000 0.827 12 E CB 1.198 30.890 29.700 -0.014 0.000 1.101 12 E HN 0.383 nan 8.360 nan 0.000 0.393 13 c N 0.000 118.597 118.600 -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 56.329 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