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 1t1y_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLYNVVATL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.219 58.200 0.031 0.000 1.107 1 S CB 0.000 63.219 63.200 0.031 0.000 0.593 2 L N 4.571 125.826 121.223 0.053 0.000 2.473 2 L HA 0.312 4.652 4.340 0.000 0.000 0.268 2 L C 0.692 177.646 176.870 0.140 0.000 1.215 2 L CA -0.434 54.455 54.840 0.080 0.000 0.823 2 L CB 0.317 42.409 42.059 0.056 0.000 1.099 2 L HN 0.777 nan 8.230 nan 0.000 0.483 3 Y N 1.426 121.726 120.300 -0.000 0.000 2.457 3 Y HA -0.095 4.455 4.550 -0.000 0.000 0.341 3 Y C 1.360 177.260 175.900 -0.000 0.000 1.240 3 Y CA -0.352 57.748 58.100 -0.000 0.000 1.437 3 Y CB 0.678 39.138 38.460 -0.000 0.000 1.328 3 Y HN 0.632 nan 8.280 nan 0.000 0.588 4 N N 2.119 120.664 118.700 -0.258 0.000 2.251 4 N HA -0.083 4.657 4.740 0.000 0.000 0.181 4 N C -0.659 174.549 175.510 -0.503 0.000 1.019 4 N CA 0.610 53.465 53.050 -0.324 0.000 0.862 4 N CB 0.402 38.791 38.487 -0.164 0.000 0.992 4 N HN 0.354 nan 8.380 nan 0.000 0.429 5 V N 1.497 120.830 119.914 -0.968 0.000 2.581 5 V HA 0.456 4.576 4.120 0.000 0.000 0.303 5 V C -1.026 174.768 176.094 -0.501 0.000 1.041 5 V CA -0.531 61.420 62.300 -0.581 0.000 0.907 5 V CB 1.860 33.455 31.823 -0.380 0.000 0.994 5 V HN -0.117 nan 8.190 nan 0.000 0.442 6 V N 5.938 125.728 119.914 -0.205 0.000 2.376 6 V HA 0.774 4.894 4.120 0.000 0.000 0.287 6 V C 0.363 176.441 176.094 -0.027 0.000 1.015 6 V CA -0.493 61.765 62.300 -0.069 0.000 0.834 6 V CB 0.946 32.745 31.823 -0.041 0.000 1.001 6 V HN 1.085 nan 8.190 nan 0.000 0.428 7 A N 3.591 126.418 122.820 0.012 0.000 2.340 7 A HA 0.738 5.058 4.320 0.000 0.000 0.268 7 A C 0.729 178.322 177.584 0.015 0.000 1.100 7 A CA -0.053 51.993 52.037 0.014 0.000 0.803 7 A CB 0.512 19.531 19.000 0.032 0.000 1.043 7 A HN 1.056 nan 8.150 nan 0.000 0.488 8 T N 0.946 115.505 114.554 0.008 0.000 2.913 8 T HA 0.567 4.917 4.350 0.000 0.000 0.287 8 T C 0.393 175.100 174.700 0.011 0.000 1.008 8 T CA -0.627 61.477 62.100 0.008 0.000 1.067 8 T CB 0.239 69.109 68.868 0.003 0.000 0.996 8 T HN 0.423 nan 8.240 nan 0.000 0.513 9 L N 0.000 121.229 121.223 0.010 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.846 54.840 0.010 0.000 0.813 9 L CB 0.000 42.065 42.059 0.009 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502