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_H 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 1.867 120.479 118.600 0.021 0.000 2.499 2 c HA 0.462 5.026 4.570 -0.011 0.000 0.386 2 c C 1.187 175.300 174.090 0.039 0.000 1.293 2 c CA -0.161 56.188 56.329 0.033 0.000 1.884 2 c CB -0.162 42.369 42.510 0.035 0.000 2.509 2 c HN 0.721 nan 8.230 nan 0.000 0.566 3 c N 5.559 124.193 118.600 0.057 0.000 3.115 3 c HA 0.387 4.950 4.570 -0.011 0.000 0.277 3 c C 0.043 174.180 174.090 0.078 0.000 1.460 3 c CA -0.163 56.196 56.329 0.050 0.000 1.789 3 c CB -1.987 40.547 42.510 0.040 0.000 2.674 3 c HN 0.931 nan 8.230 nan 0.000 0.582 4 H N 0.580 119.650 119.070 -0.000 0.000 2.717 4 H HA 0.275 4.831 4.556 -0.000 0.000 0.366 4 H C -2.372 172.956 175.328 -0.000 0.000 1.132 4 H CA -1.342 54.706 56.048 -0.000 0.000 1.180 4 H CB 2.634 32.396 29.762 -0.000 0.000 1.678 4 H HN -0.221 nan 8.280 nan 0.000 0.537 5 P HA -0.198 nan 4.420 nan 0.000 0.217 5 P C 1.422 178.829 177.300 0.177 0.000 1.148 5 P CA 1.548 64.652 63.100 0.008 0.000 0.828 5 P CB 0.353 31.988 31.700 -0.108 0.000 0.783 6 Q N -0.012 120.069 119.800 0.467 0.000 2.112 6 Q HA -0.198 4.135 4.340 -0.011 0.000 0.206 6 Q C 1.383 177.442 176.000 0.098 0.000 0.987 6 Q CA 2.170 58.100 55.803 0.212 0.000 0.858 6 Q CB -0.905 27.859 28.738 0.043 0.000 0.905 6 Q HN 0.365 nan 8.270 nan 0.000 0.420 7 c N -1.412 117.248 118.600 0.099 0.000 2.454 7 c HA 0.674 5.238 4.570 -0.011 0.000 0.321 7 c C 1.334 175.451 174.090 0.044 0.000 1.299 7 c CA -0.334 56.025 56.329 0.049 0.000 1.683 7 c CB -1.254 41.278 42.510 0.036 0.000 1.772 7 c HN 0.675 nan 8.230 nan 0.000 0.596 8 G N 0.420 109.249 108.800 0.050 0.000 2.149 8 G HA2 0.109 4.063 3.960 -0.011 0.000 0.235 8 G HA3 0.109 4.063 3.960 -0.011 0.000 0.235 8 G C 0.253 175.169 174.900 0.026 0.000 1.018 8 G CA 0.182 45.301 45.100 0.032 0.000 0.728 8 G HN 1.528 nan 8.290 nan 0.000 0.508 9 A N -0.917 121.922 122.820 0.032 0.000 2.540 9 A HA 0.600 4.914 4.320 -0.011 0.000 0.239 9 A C 1.419 179.006 177.584 0.006 0.000 1.061 9 A CA 1.003 53.051 52.037 0.019 0.000 0.758 9 A CB 0.697 19.708 19.000 0.017 0.000 0.991 9 A HN 1.071 nan 8.150 nan 0.000 0.502 10 V N 2.218 122.134 119.914 0.004 0.000 2.911 10 V HA 0.071 4.185 4.120 -0.011 0.000 0.237 10 V C 0.885 176.977 176.094 -0.003 0.000 1.156 10 V CA 0.917 63.217 62.300 -0.000 0.000 1.180 10 V CB -0.546 31.278 31.823 0.002 0.000 0.932 10 V HN 0.868 nan 8.190 nan 0.000 0.483 11 E N 1.694 121.893 120.200 -0.001 0.000 2.266 11 E HA 0.303 4.646 4.350 -0.011 0.000 0.277 11 E C -0.335 176.262 176.600 -0.005 0.000 1.018 11 E CA -0.282 56.117 56.400 -0.003 0.000 0.840 11 E CB 1.000 30.700 29.700 -0.000 0.000 1.082 11 E HN 0.611 nan 8.360 nan 0.000 0.395 12 E N 1.680 121.874 120.200 -0.009 0.000 2.343 12 E HA 0.252 4.596 4.350 -0.011 0.000 0.269 12 E C -0.616 175.980 176.600 -0.006 0.000 1.047 12 E CA -0.667 55.726 56.400 -0.012 0.000 0.874 12 E CB 0.813 30.503 29.700 -0.015 0.000 1.033 12 E HN 0.312 nan 8.360 nan 0.000 0.409 13 c N 0.000 118.598 118.600 -0.004 0.000 0.000 13 c HA 0.000 4.564 4.570 -0.011 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