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 3gsr_1_P DATA FIRST_RESID 1 DATA SEQUENCE NLVPVVATV 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 1.384 122.607 121.223 -0.000 0.000 2.467 2 L HA 0.270 4.610 4.340 -0.000 0.000 0.270 2 L C 1.313 178.183 176.870 -0.000 0.000 1.205 2 L CA -0.516 54.324 54.840 -0.000 0.000 0.828 2 L CB 0.727 42.786 42.059 -0.000 0.000 1.101 2 L HN 0.257 8.487 8.230 -0.000 0.000 0.479 3 V N 4.421 124.335 119.914 -0.000 0.000 2.694 3 V HA -0.016 4.104 4.120 -0.000 0.000 0.306 3 V C -1.078 175.016 176.094 -0.000 0.000 1.054 3 V CA -0.693 61.607 62.300 -0.000 0.000 1.161 3 V CB 1.104 32.927 31.823 -0.000 0.000 0.916 3 V HN 0.714 8.904 8.190 -0.000 0.000 0.490 4 P HA -0.006 4.414 4.420 -0.000 0.000 0.217 4 P C -0.381 176.919 177.300 -0.000 0.000 1.150 4 P CA 0.857 63.957 63.100 -0.000 0.000 0.832 4 P CB 0.132 31.832 31.700 -0.000 0.000 0.787 5 V N -0.673 119.241 119.914 -0.000 0.000 2.760 5 V HA 0.278 4.398 4.120 -0.000 0.000 0.309 5 V C -0.625 175.469 176.094 -0.000 0.000 1.077 5 V CA -0.764 61.536 62.300 -0.000 0.000 0.910 5 V CB 3.031 34.854 31.823 -0.000 0.000 1.008 5 V HN -0.406 7.784 8.190 -0.000 0.000 0.424 6 V N 4.094 124.008 119.914 -0.000 0.000 2.376 6 V HA 0.669 4.789 4.120 -0.000 0.000 0.287 6 V C 0.529 176.623 176.094 -0.000 0.000 1.015 6 V CA -0.561 61.739 62.300 -0.000 0.000 0.834 6 V CB 1.635 33.458 31.823 -0.000 0.000 1.001 6 V HN 1.033 9.223 8.190 -0.000 0.000 0.428 7 A N 4.148 126.968 122.820 -0.000 0.000 2.445 7 A HA 0.573 4.893 4.320 -0.000 0.000 0.242 7 A C 0.802 178.386 177.584 -0.000 0.000 1.075 7 A CA 0.139 52.176 52.037 -0.000 0.000 0.777 7 A CB 0.203 19.203 19.000 -0.000 0.000 1.013 7 A HN 0.945 9.095 8.150 -0.000 0.000 0.493 8 T N -0.008 114.546 114.554 -0.000 0.000 2.904 8 T HA 0.485 4.835 4.350 -0.000 0.000 0.290 8 T C 0.590 175.290 174.700 -0.000 0.000 1.018 8 T CA -0.183 61.917 62.100 -0.000 0.000 1.075 8 T CB 0.658 69.526 68.868 -0.000 0.000 0.986 8 T HN 1.574 9.814 8.240 -0.000 0.000 0.523 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