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 3dxa_1_C DATA FIRST_RESID 1 DATA SEQUENCE EENLLDFVRF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.596 176.600 -0.006 0.000 1.382 1 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 2 E N 0.670 120.866 120.200 -0.007 0.000 2.280 2 E HA 0.331 4.681 4.350 -0.000 0.000 0.261 2 E C -0.778 175.814 176.600 -0.013 0.000 1.088 2 E CA -0.617 55.777 56.400 -0.010 0.000 0.915 2 E CB 0.935 30.629 29.700 -0.009 0.000 1.141 2 E HN 0.231 nan 8.360 nan 0.000 0.433 3 N N 1.604 120.293 118.700 -0.018 0.000 2.448 3 N HA 0.195 4.935 4.740 -0.000 0.000 0.279 3 N C -1.877 173.611 175.510 -0.035 0.000 1.025 3 N CA -0.479 52.555 53.050 -0.027 0.000 0.898 3 N CB 0.676 39.145 38.487 -0.030 0.000 1.303 3 N HN 0.172 nan 8.380 nan 0.000 0.495 4 L N 4.261 125.460 121.223 -0.039 0.000 2.317 4 L HA 0.417 4.757 4.340 -0.000 0.000 0.281 4 L C 0.640 177.460 176.870 -0.084 0.000 1.024 4 L CA -0.543 54.266 54.840 -0.050 0.000 0.810 4 L CB 1.561 43.601 42.059 -0.031 0.000 1.240 4 L HN 0.595 nan 8.230 nan 0.000 0.427 5 L N 3.754 124.894 121.223 -0.138 0.000 1.971 5 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 5 L C 1.606 178.318 176.870 -0.264 0.000 1.083 5 L CA 2.512 57.195 54.840 -0.262 0.000 0.753 5 L CB -0.518 41.288 42.059 -0.422 0.000 0.893 5 L HN 0.873 nan 8.230 nan 0.000 0.436 6 D N -2.120 118.157 120.400 -0.204 0.000 2.463 6 D HA -0.119 4.521 4.640 -0.000 0.000 0.237 6 D C 1.841 178.059 176.300 -0.136 0.000 1.013 6 D CA 0.469 54.395 54.000 -0.124 0.000 0.910 6 D CB -0.967 39.837 40.800 0.008 0.000 1.080 6 D HN 0.353 nan 8.370 nan 0.000 0.498 7 F N 0.908 120.868 119.950 0.017 0.000 2.549 7 F HA 0.041 4.568 4.527 -0.000 0.000 0.295 7 F C 0.848 176.662 175.800 0.024 0.000 1.124 7 F CA -0.353 57.658 58.000 0.019 0.000 1.482 7 F CB -1.057 37.951 39.000 0.014 0.000 1.108 7 F HN -0.104 nan 8.300 nan 0.000 0.602 8 V N 3.964 123.785 119.914 -0.156 0.000 2.425 8 V HA 0.258 4.378 4.120 -0.000 0.000 0.276 8 V C -0.021 176.103 176.094 0.050 0.000 1.017 8 V CA -0.139 62.128 62.300 -0.055 0.000 1.062 8 V CB -0.265 31.482 31.823 -0.127 0.000 0.997 8 V HN 0.528 nan 8.190 nan 0.000 0.476 9 R N 4.984 125.544 120.500 0.101 0.000 2.740 9 R HA 0.455 4.795 4.340 -0.000 0.000 0.273 9 R C -0.724 175.690 176.300 0.190 0.000 0.998 9 R CA -0.785 55.413 56.100 0.163 0.000 0.900 9 R CB 1.678 32.066 30.300 0.145 0.000 1.223 9 R HN 0.591 nan 8.270 nan 0.000 0.466 10 F N 0.000 119.960 119.950 0.016 0.000 2.286 10 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 10 F CA 0.000 58.009 58.000 0.015 0.000 1.383 10 F CB 0.000 39.006 39.000 0.010 0.000 1.145 10 F HN 0.000 nan 8.300 nan 0.000 0.574