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 3ocb_1_C DATA FIRST_RESID 1 DATA SEQUENCE GRPRTTSFAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 R N 2.263 122.765 120.500 0.005 0.000 2.738 2 R HA 0.528 4.868 4.340 0.001 0.000 0.268 2 R C -1.999 174.305 176.300 0.006 0.000 1.062 2 R CA -0.442 55.661 56.100 0.005 0.000 1.158 2 R CB -0.264 30.039 30.300 0.007 0.000 1.046 2 R HN 0.342 nan 8.270 nan 0.000 0.493 3 P HA 0.104 nan 4.420 nan 0.000 0.276 3 P C -0.959 176.346 177.300 0.009 0.000 1.252 3 P CA -0.622 62.482 63.100 0.006 0.000 0.802 3 P CB 0.656 32.359 31.700 0.004 0.000 1.035 4 R N 0.582 121.088 120.500 0.009 0.000 2.537 4 R HA 0.216 4.557 4.340 0.001 0.000 0.280 4 R C 0.176 176.486 176.300 0.017 0.000 1.058 4 R CA 0.042 56.150 56.100 0.013 0.000 1.057 4 R CB 0.126 30.433 30.300 0.012 0.000 0.973 4 R HN 0.674 nan 8.270 nan 0.000 0.438 5 T N 0.339 114.907 114.554 0.023 0.000 2.928 5 T HA 0.353 4.703 4.350 0.001 0.000 0.284 5 T C -0.227 174.499 174.700 0.043 0.000 1.008 5 T CA -0.681 61.439 62.100 0.033 0.000 1.057 5 T CB 1.867 70.759 68.868 0.040 0.000 1.018 5 T HN 0.450 nan 8.240 nan 0.000 0.493 6 T N 2.500 117.090 114.554 0.061 0.000 2.792 6 T HA 0.509 4.860 4.350 0.001 0.000 0.280 6 T C 0.075 174.857 174.700 0.137 0.000 0.990 6 T CA -0.594 61.552 62.100 0.077 0.000 0.960 6 T CB 1.285 70.192 68.868 0.064 0.000 0.939 6 T HN 0.740 nan 8.240 nan 0.000 0.439 7 S N 2.933 118.698 115.700 0.109 0.000 2.585 7 S HA 0.691 5.161 4.470 0.001 0.000 0.273 7 S C -0.362 174.345 174.600 0.178 0.000 1.339 7 S CA -0.610 57.653 58.200 0.104 0.000 1.028 7 S CB 0.064 63.271 63.200 0.012 0.000 0.906 7 S HN 0.656 nan 8.310 nan 0.000 0.528 8 F N -1.287 118.663 119.950 -0.000 0.000 2.662 8 F HA 0.879 5.406 4.527 -0.000 0.000 0.312 8 F C -0.984 174.816 175.800 -0.000 0.000 1.113 8 F CA -1.420 56.580 58.000 -0.000 0.000 0.951 8 F CB 0.961 39.961 39.000 -0.000 0.000 1.344 8 F HN 0.628 nan 8.300 nan 0.000 0.462 9 A N 1.507 124.377 122.820 0.085 0.000 2.427 9 A HA 0.574 4.895 4.320 0.001 0.000 0.298 9 A C -0.581 177.116 177.584 0.188 0.000 1.036 9 A CA -0.568 51.468 52.037 -0.001 0.000 0.701 9 A CB 1.009 19.984 19.000 -0.043 0.000 1.250 9 A HN 1.053 nan 8.150 nan 0.000 0.412 10 E N 0.000 120.313 120.200 0.189 0.000 2.725 10 E HA 0.000 4.351 4.350 0.001 0.000 0.291 10 E CA 0.000 56.505 56.400 0.175 0.000 0.976 10 E CB 0.000 29.778 29.700 0.129 0.000 0.812 10 E HN 0.000 nan 8.360 nan 0.000 0.440