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 1a1n_1_C DATA FIRST_RESID 1 DATA SEQUENCE VPLRPMTY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.097 176.094 0.005 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 P HA 0.558 nan 4.420 nan 0.000 0.274 2 P C -0.552 176.753 177.300 0.009 0.000 1.256 2 P CA -0.419 62.686 63.100 0.009 0.000 0.795 2 P CB 1.097 32.804 31.700 0.011 0.000 1.038 3 L N 1.170 122.399 121.223 0.010 0.000 2.467 3 L HA 0.130 4.470 4.340 -0.000 0.000 0.270 3 L C 0.610 177.487 176.870 0.011 0.000 1.205 3 L CA -0.122 54.723 54.840 0.008 0.000 0.828 3 L CB 0.119 42.184 42.059 0.009 0.000 1.101 3 L HN 0.258 nan 8.230 nan 0.000 0.479 4 R N 3.930 124.435 120.500 0.007 0.000 2.590 4 R HA 0.249 4.589 4.340 -0.000 0.000 0.274 4 R C -2.104 174.205 176.300 0.015 0.000 1.061 4 R CA -1.696 54.409 56.100 0.009 0.000 1.081 4 R CB -0.915 29.387 30.300 0.004 0.000 0.984 4 R HN 0.555 nan 8.270 nan 0.000 0.448 5 P HA 0.200 nan 4.420 nan 0.000 0.272 5 P C -0.260 177.059 177.300 0.032 0.000 1.230 5 P CA -0.120 63.001 63.100 0.034 0.000 0.788 5 P CB 0.743 32.463 31.700 0.033 0.000 0.949 6 M N -1.623 118.009 119.600 0.053 0.000 2.603 6 M HA 0.483 4.963 4.480 -0.000 0.000 0.275 6 M C -1.476 174.889 176.300 0.108 0.000 1.226 6 M CA -0.656 54.670 55.300 0.042 0.000 0.870 6 M CB 1.948 34.541 32.600 -0.012 0.000 1.716 6 M HN -0.004 nan 8.290 nan 0.000 0.482 7 T N 1.443 116.054 114.554 0.095 0.000 2.867 7 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 7 T C -0.931 173.884 174.700 0.191 0.000 1.000 7 T CA -0.174 62.027 62.100 0.168 0.000 1.042 7 T CB 0.638 69.562 68.868 0.095 0.000 0.973 7 T HN 0.443 nan 8.240 nan 0.000 0.465 8 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 8 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 8 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 8 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 8 Y HN 0.000 nan 8.280 nan 0.000 0.758