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 2vif_1_P DATA FIRST_RESID 566 DATA SEQUENCE NNXVYIDPT 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 566 N HA 0.000 nan 4.740 nan 0.000 0.220 566 N C 0.000 175.486 175.510 -0.040 0.000 1.280 566 N CA 0.000 53.033 53.050 -0.028 0.000 0.885 566 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 570 Y N 2.050 122.350 120.300 -0.000 0.000 2.335 570 Y HA 0.770 5.320 4.550 -0.000 0.000 0.338 570 Y C 0.330 176.230 175.900 -0.000 0.000 0.977 570 Y CA -1.108 56.992 58.100 -0.000 0.000 1.114 570 Y CB 1.746 40.206 38.460 -0.000 0.000 1.182 570 Y HN 0.500 nan 8.280 nan 0.000 0.463 571 I N 2.814 123.462 120.570 0.130 0.000 2.441 571 I HA 0.032 4.203 4.170 0.001 0.000 0.287 571 I C 0.122 176.285 176.117 0.076 0.000 1.049 571 I CA -0.526 60.819 61.300 0.075 0.000 1.381 571 I CB 0.668 38.694 38.000 0.045 0.000 1.409 571 I HN 0.654 nan 8.210 nan 0.000 0.523 572 D N 8.667 129.101 120.400 0.056 0.000 2.383 572 D HA 0.237 4.877 4.640 0.001 0.000 0.252 572 D C -2.067 174.250 176.300 0.029 0.000 1.166 572 D CA -0.839 53.186 54.000 0.041 0.000 0.879 572 D CB 0.672 41.491 40.800 0.032 0.000 1.164 572 D HN 0.264 nan 8.370 nan 0.000 0.462 573 P HA 0.185 nan 4.420 nan 0.000 0.271 573 P C -0.484 176.823 177.300 0.012 0.000 1.216 573 P CA -0.445 62.664 63.100 0.016 0.000 0.776 573 P CB 0.936 32.642 31.700 0.011 0.000 0.881 574 T N 0.000 114.560 114.554 0.010 0.000 3.816 574 T HA 0.000 4.350 4.350 0.001 0.000 0.228 574 T CA 0.000 62.105 62.100 0.008 0.000 1.349 574 T CB 0.000 68.873 68.868 0.008 0.000 0.612 574 T HN 0.000 nan 8.240 nan 0.000 0.658