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_F 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 0.037 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 1.611 124.461 122.820 0.050 0.000 2.304 2 A HA 0.542 4.862 4.320 0.000 0.000 0.301 2 A C -0.101 177.536 177.584 0.089 0.000 1.132 2 A CA -0.485 51.587 52.037 0.058 0.000 0.819 2 A CB 1.182 20.217 19.000 0.058 0.000 1.094 2 A HN 0.404 nan 8.150 nan 0.000 0.492 3 V N 1.532 121.483 119.914 0.062 0.000 3.237 3 V HA 0.451 4.571 4.120 0.000 0.000 0.305 3 V C -0.497 175.676 176.094 0.132 0.000 1.096 3 V CA 0.527 62.852 62.300 0.041 0.000 1.130 3 V CB 0.809 32.623 31.823 -0.015 0.000 1.048 3 V HN 0.966 nan 8.190 nan 0.000 0.484 4 Y N 1.905 122.205 120.300 -0.000 0.000 2.524 4 Y HA 0.587 5.137 4.550 -0.000 0.000 0.347 4 Y C -0.478 175.422 175.900 -0.000 0.000 1.005 4 Y CA -1.391 56.709 58.100 -0.000 0.000 1.025 4 Y CB 0.856 39.316 38.460 -0.000 0.000 1.275 4 Y HN 0.645 nan 8.280 nan 0.000 0.460 5 N N 2.340 121.095 118.700 0.092 0.000 2.515 5 N HA 0.526 5.266 4.740 0.000 0.000 0.279 5 N C -0.296 175.253 175.510 0.064 0.000 1.164 5 N CA -0.673 52.386 53.050 0.015 0.000 0.982 5 N CB 1.748 40.252 38.487 0.028 0.000 1.170 5 N HN 0.662 nan 8.380 nan 0.000 0.474 6 L N 0.494 121.722 121.223 0.010 0.000 3.260 6 L HA 0.432 4.772 4.340 0.000 0.000 0.171 6 L C 0.610 177.497 176.870 0.028 0.000 1.315 6 L CA -0.295 54.569 54.840 0.040 0.000 0.886 6 L CB -0.539 41.525 42.059 0.009 0.000 1.431 6 L HN 0.470 nan 8.230 nan 0.000 0.583 7 A N 1.008 123.834 122.820 0.009 0.000 2.488 7 A HA 0.371 4.691 4.320 0.000 0.000 0.249 7 A C 0.381 177.970 177.584 0.009 0.000 1.083 7 A CA 0.015 52.057 52.037 0.009 0.000 0.768 7 A CB -0.323 18.677 19.000 0.001 0.000 1.017 7 A HN 0.468 nan 8.150 nan 0.000 0.496 8 T N 1.578 116.139 114.554 0.011 0.000 2.766 8 T HA 0.446 4.796 4.350 0.000 0.000 0.295 8 T C 0.947 175.650 174.700 0.006 0.000 1.024 8 T CA -0.795 61.311 62.100 0.010 0.000 1.018 8 T CB 0.181 69.056 68.868 0.011 0.000 1.002 8 T HN 0.527 nan 8.240 nan 0.000 0.532 9 M N 0.000 119.603 119.600 0.005 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 0.003 0.000 0.988 9 M CB 0.000 32.602 32.600 0.003 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411