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 3gso_1_P DATA FIRST_RESID 1 DATA SEQUENCE NLVPMVATV 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 L N 1.412 122.635 121.223 -0.000 0.000 2.467 2 L HA 0.269 4.609 4.340 -0.000 0.000 0.270 2 L C 1.312 178.182 176.870 -0.000 0.000 1.205 2 L CA -0.499 54.341 54.840 -0.000 0.000 0.828 2 L CB 0.721 42.780 42.059 -0.000 0.000 1.101 2 L HN 0.276 8.506 8.230 -0.000 0.000 0.479 3 V N 4.464 124.378 119.914 -0.000 0.000 2.788 3 V HA -0.018 4.102 4.120 -0.000 0.000 0.307 3 V C -1.107 174.987 176.094 -0.000 0.000 1.069 3 V CA -0.703 61.597 62.300 -0.000 0.000 1.173 3 V CB 1.148 32.971 31.823 -0.000 0.000 0.925 3 V HN 0.708 8.898 8.190 -0.000 0.000 0.492 4 P HA -0.020 4.400 4.420 -0.000 0.000 0.216 4 P C -0.055 177.245 177.300 -0.000 0.000 1.150 4 P CA 1.365 64.465 63.100 -0.000 0.000 0.837 4 P CB 0.153 31.853 31.700 -0.000 0.000 0.786 5 M N -1.975 117.625 119.600 -0.000 0.000 2.531 5 M HA 0.432 4.912 4.480 -0.000 0.000 0.286 5 M C -1.465 174.835 176.300 -0.000 0.000 1.232 5 M CA -0.904 54.396 55.300 -0.000 0.000 0.877 5 M CB 3.680 36.280 32.600 -0.000 0.000 1.726 5 M HN -0.476 7.814 8.290 -0.000 0.000 0.463 6 V N 1.813 121.727 119.914 -0.000 0.000 2.524 6 V HA 0.763 4.883 4.120 -0.000 0.000 0.297 6 V C -0.701 175.393 176.094 -0.000 0.000 1.035 6 V CA -0.372 61.928 62.300 -0.000 0.000 0.867 6 V CB 1.616 33.439 31.823 -0.000 0.000 1.004 6 V HN 0.975 9.165 8.190 -0.000 0.000 0.426 7 A N 4.698 127.518 122.820 -0.000 0.000 2.388 7 A HA 0.659 4.979 4.320 -0.000 0.000 0.257 7 A C 0.654 178.238 177.584 -0.000 0.000 1.095 7 A CA 0.313 52.350 52.037 -0.000 0.000 0.791 7 A CB 0.367 19.367 19.000 -0.000 0.000 1.029 7 A HN 1.214 9.364 8.150 -0.000 0.000 0.489 8 T N 0.347 114.901 114.554 -0.000 0.000 2.918 8 T HA 0.441 4.791 4.350 -0.000 0.000 0.302 8 T C 0.643 175.343 174.700 -0.000 0.000 1.045 8 T CA -0.156 61.944 62.100 -0.000 0.000 1.114 8 T CB 0.408 69.276 68.868 -0.000 0.000 0.965 8 T HN 1.506 9.746 8.240 -0.000 0.000 0.540 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556