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 1s7v_1_C DATA FIRST_RESID 1 DATA SEQUENCE KAVYNLATM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.622 176.600 0.036 0.000 0.988 1 K CA 0.000 56.304 56.287 0.029 0.000 0.838 1 K CB 0.000 32.520 32.500 0.033 0.000 1.064 2 A N 1.634 124.484 122.820 0.050 0.000 2.293 2 A HA 0.546 4.866 4.320 0.000 0.000 0.302 2 A C -0.074 177.561 177.584 0.085 0.000 1.119 2 A CA -0.483 51.588 52.037 0.057 0.000 0.823 2 A CB 1.172 20.207 19.000 0.059 0.000 1.097 2 A HN 0.406 nan 8.150 nan 0.000 0.491 3 V N 1.379 121.325 119.914 0.054 0.000 3.237 3 V HA 0.452 4.572 4.120 0.000 0.000 0.305 3 V C -0.465 175.703 176.094 0.123 0.000 1.096 3 V CA 0.527 62.842 62.300 0.025 0.000 1.130 3 V CB 0.803 32.609 31.823 -0.028 0.000 1.048 3 V HN 0.964 nan 8.190 nan 0.000 0.484 4 Y N 1.667 121.967 120.300 -0.000 0.000 2.553 4 Y HA 0.596 5.146 4.550 -0.000 0.000 0.347 4 Y C -0.475 175.425 175.900 -0.000 0.000 1.019 4 Y CA -1.434 56.666 58.100 -0.000 0.000 1.032 4 Y CB 0.888 39.348 38.460 -0.000 0.000 1.284 4 Y HN 0.638 nan 8.280 nan 0.000 0.466 5 N N 1.851 120.614 118.700 0.106 0.000 2.495 5 N HA 0.551 5.291 4.740 0.000 0.000 0.280 5 N C -0.339 175.221 175.510 0.083 0.000 1.168 5 N CA -0.704 52.362 53.050 0.027 0.000 0.978 5 N CB 1.787 40.294 38.487 0.033 0.000 1.191 5 N HN 0.649 nan 8.380 nan 0.000 0.497 6 L N 0.402 121.641 121.223 0.027 0.000 3.405 6 L HA 0.449 4.789 4.340 0.000 0.000 0.176 6 L C 0.572 177.463 176.870 0.035 0.000 1.340 6 L CA -0.343 54.529 54.840 0.052 0.000 0.975 6 L CB -0.531 41.541 42.059 0.022 0.000 1.509 6 L HN 0.474 nan 8.230 nan 0.000 0.646 7 A N 1.009 123.838 122.820 0.016 0.000 2.520 7 A HA 0.362 4.682 4.320 0.000 0.000 0.245 7 A C 0.401 177.992 177.584 0.012 0.000 1.072 7 A CA 0.041 52.085 52.037 0.012 0.000 0.761 7 A CB -0.319 18.683 19.000 0.005 0.000 1.004 7 A HN 0.480 nan 8.150 nan 0.000 0.499 8 T N 1.522 116.084 114.554 0.013 0.000 2.726 8 T HA 0.446 4.796 4.350 0.000 0.000 0.294 8 T C 0.949 175.654 174.700 0.007 0.000 1.013 8 T CA -0.772 61.335 62.100 0.012 0.000 0.996 8 T CB 0.167 69.042 68.868 0.012 0.000 1.016 8 T HN 0.524 nan 8.240 nan 0.000 0.529 9 M N 0.000 119.604 119.600 0.006 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.302 55.300 0.004 0.000 0.988 9 M CB 0.000 32.602 32.600 0.004 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411