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_F 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 2.476 121.089 118.600 0.022 0.000 2.627 2 c HA 0.358 4.928 4.570 -0.000 0.000 0.404 2 c C 1.139 175.253 174.090 0.039 0.000 1.340 2 c CA -0.012 56.337 56.329 0.034 0.000 1.758 2 c CB -0.575 41.956 42.510 0.035 0.000 2.501 2 c HN 0.699 nan 8.230 nan 0.000 0.588 3 c N 5.960 124.594 118.600 0.058 0.000 3.115 3 c HA 0.392 4.962 4.570 -0.000 0.000 0.277 3 c C -0.004 174.134 174.090 0.080 0.000 1.460 3 c CA -0.195 56.165 56.329 0.051 0.000 1.789 3 c CB -1.959 40.575 42.510 0.040 0.000 2.674 3 c HN 0.939 nan 8.230 nan 0.000 0.582 4 H N 0.494 119.564 119.070 -0.000 0.000 2.717 4 H HA 0.268 4.824 4.556 -0.000 0.000 0.366 4 H C -2.377 172.951 175.328 -0.000 0.000 1.132 4 H CA -1.256 54.792 56.048 -0.000 0.000 1.180 4 H CB 2.685 32.447 29.762 -0.000 0.000 1.678 4 H HN -0.222 nan 8.280 nan 0.000 0.537 5 P HA -0.213 nan 4.420 nan 0.000 0.217 5 P C 1.454 178.839 177.300 0.140 0.000 1.151 5 P CA 1.693 64.770 63.100 -0.037 0.000 0.849 5 P CB 0.327 31.939 31.700 -0.147 0.000 0.787 6 Q N -0.084 119.961 119.800 0.409 0.000 2.112 6 Q HA -0.205 4.134 4.340 -0.000 0.000 0.206 6 Q C 1.399 177.464 176.000 0.109 0.000 0.987 6 Q CA 2.273 58.209 55.803 0.221 0.000 0.858 6 Q CB -0.847 27.966 28.738 0.125 0.000 0.905 6 Q HN 0.364 nan 8.270 nan 0.000 0.420 7 c N -1.191 117.475 118.600 0.109 0.000 2.509 7 c HA 0.638 5.208 4.570 -0.000 0.000 0.301 7 c C 1.330 175.447 174.090 0.045 0.000 1.317 7 c CA -0.333 56.029 56.329 0.055 0.000 1.667 7 c CB -1.355 41.181 42.510 0.042 0.000 1.717 7 c HN 0.684 nan 8.230 nan 0.000 0.595 8 G N 0.413 109.242 108.800 0.049 0.000 2.160 8 G HA2 0.112 4.072 3.960 -0.000 0.000 0.244 8 G HA3 0.112 4.072 3.960 -0.000 0.000 0.244 8 G C 0.244 175.158 174.900 0.023 0.000 1.022 8 G CA 0.188 45.306 45.100 0.030 0.000 0.741 8 G HN 1.530 nan 8.290 nan 0.000 0.508 9 A N -0.936 121.901 122.820 0.027 0.000 2.540 9 A HA 0.602 4.922 4.320 -0.000 0.000 0.239 9 A C 1.441 179.027 177.584 0.003 0.000 1.061 9 A CA 0.923 52.968 52.037 0.015 0.000 0.758 9 A CB 0.703 19.710 19.000 0.011 0.000 0.991 9 A HN 1.060 nan 8.150 nan 0.000 0.502 10 V N 2.126 122.042 119.914 0.002 0.000 2.743 10 V HA 0.068 4.188 4.120 -0.000 0.000 0.237 10 V C 1.014 177.105 176.094 -0.005 0.000 1.113 10 V CA 1.629 63.928 62.300 -0.002 0.000 1.141 10 V CB -0.494 31.330 31.823 0.001 0.000 0.873 10 V HN 1.003 nan 8.190 nan 0.000 0.486 11 E N 0.582 120.780 120.200 -0.003 0.000 2.222 11 E HA 0.461 4.811 4.350 -0.000 0.000 0.267 11 E C -0.929 175.667 176.600 -0.007 0.000 0.963 11 E CA -0.706 55.691 56.400 -0.005 0.000 0.837 11 E CB 1.446 31.145 29.700 -0.002 0.000 1.183 11 E HN 0.400 nan 8.360 nan 0.000 0.403 12 E N 0.549 120.743 120.200 -0.009 0.000 2.392 12 E HA 0.165 4.515 4.350 -0.000 0.000 0.259 12 E C -0.586 176.011 176.600 -0.005 0.000 1.108 12 E CA -0.522 55.872 56.400 -0.010 0.000 0.916 12 E CB 0.896 30.588 29.700 -0.012 0.000 0.989 12 E HN 0.431 nan 8.360 nan 0.000 0.432 13 c N 0.000 118.598 118.600 -0.003 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 0.007 0.000 0.000 13 c HN 0.000 nan 8.230 nan 0.000 0.000