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 1a0m_1_B DATA FIRST_RESID 1 DATA SEQUENCE GccSDPRcNM NNPDYc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 2 c N -0.197 118.401 118.600 -0.002 0.000 2.476 2 c HA 0.002 4.571 4.570 -0.001 0.000 0.278 2 c C 2.899 176.999 174.090 0.016 0.000 1.274 2 c CA 1.881 58.216 56.329 0.009 0.000 1.713 2 c CB -1.182 41.338 42.510 0.017 0.000 2.039 2 c HN 0.754 nan 8.230 nan 0.000 0.484 3 c N 0.562 119.173 118.600 0.018 0.000 2.437 3 c HA -0.005 4.564 4.570 -0.001 0.000 0.283 3 c C 2.966 177.065 174.090 0.015 0.000 1.424 3 c CA 1.454 57.797 56.329 0.022 0.000 1.782 3 c CB -1.856 40.672 42.510 0.029 0.000 1.833 3 c HN 0.793 nan 8.230 nan 0.000 0.532 4 S N -0.087 115.618 115.700 0.009 0.000 2.558 4 S HA 0.024 4.493 4.470 -0.001 0.000 0.217 4 S C -0.252 174.352 174.600 0.006 0.000 0.975 4 S CA 0.364 58.568 58.200 0.006 0.000 0.912 4 S CB -0.318 62.884 63.200 0.003 0.000 0.776 4 S HN 0.518 nan 8.310 nan 0.000 0.526 5 D N 1.864 122.269 120.400 0.008 0.000 2.349 5 D HA 0.349 4.988 4.640 -0.001 0.000 0.232 5 D C -1.763 174.542 176.300 0.009 0.000 1.071 5 D CA -2.096 51.909 54.000 0.007 0.000 0.832 5 D CB 1.638 42.442 40.800 0.007 0.000 1.086 5 D HN 0.030 nan 8.370 nan 0.000 0.504 6 P HA -0.202 nan 4.420 nan 0.000 0.217 6 P C 1.239 178.545 177.300 0.009 0.000 1.158 6 P CA 1.429 64.534 63.100 0.008 0.000 0.887 6 P CB 0.421 32.124 31.700 0.006 0.000 0.792 7 R N -1.531 118.975 120.500 0.009 0.000 2.092 7 R HA -0.094 4.245 4.340 -0.001 0.000 0.231 7 R C 2.552 178.860 176.300 0.012 0.000 1.119 7 R CA 1.402 57.507 56.100 0.009 0.000 0.970 7 R CB -1.439 28.866 30.300 0.008 0.000 0.864 7 R HN 0.281 nan 8.270 nan 0.000 0.440 8 c N 1.339 119.947 118.600 0.014 0.000 2.446 8 c HA -0.045 4.524 4.570 -0.001 0.000 0.277 8 c C 2.599 176.704 174.090 0.025 0.000 1.275 8 c CA 0.679 57.019 56.329 0.019 0.000 1.727 8 c CB -1.189 41.332 42.510 0.018 0.000 2.010 8 c HN 0.511 nan 8.230 nan 0.000 0.486 9 N N 0.508 119.221 118.700 0.022 0.000 2.069 9 N HA -0.171 4.569 4.740 -0.001 0.000 0.191 9 N C 1.871 177.394 175.510 0.022 0.000 1.031 9 N CA 1.993 55.058 53.050 0.025 0.000 0.852 9 N CB -0.624 37.875 38.487 0.020 0.000 1.018 9 N HN 0.620 nan 8.380 nan 0.000 0.423 10 M N 0.342 119.951 119.600 0.016 0.000 2.202 10 M HA -0.103 4.377 4.480 -0.001 0.000 0.262 10 M C 0.393 176.700 176.300 0.011 0.000 1.063 10 M CA 1.390 56.697 55.300 0.011 0.000 1.097 10 M CB 0.008 32.613 32.600 0.009 0.000 1.382 10 M HN 0.077 nan 8.290 nan 0.000 0.413 11 N N 0.595 119.304 118.700 0.015 0.000 2.270 11 N HA 0.082 4.821 4.740 -0.001 0.000 0.198 11 N C -0.554 174.968 175.510 0.019 0.000 1.117 11 N CA 0.325 53.383 53.050 0.014 0.000 0.845 11 N CB 0.209 38.705 38.487 0.015 0.000 0.980 11 N HN 0.372 nan 8.380 nan 0.000 0.486 12 N N 0.831 119.546 118.700 0.026 0.000 2.703 12 N HA 0.144 4.883 4.740 -0.001 0.000 0.283 12 N C -2.009 173.516 175.510 0.025 0.000 1.851 12 N CA -0.805 52.267 53.050 0.037 0.000 0.826 12 N CB 1.971 40.506 38.487 0.080 0.000 1.239 12 N HN 0.077 nan 8.380 nan 0.000 0.495 13 P HA -0.086 nan 4.420 nan 0.000 0.220 13 P C 0.576 177.845 177.300 -0.053 0.000 1.148 13 P CA 1.030 64.120 63.100 -0.017 0.000 0.803 13 P CB 0.623 32.309 31.700 -0.024 0.000 0.782 14 D N -0.967 119.360 120.400 -0.122 0.000 2.123 14 D HA -0.160 4.479 4.640 -0.001 0.000 0.196 14 D C 1.561 177.678 176.300 -0.305 0.000 0.992 14 D CA 1.371 55.202 54.000 -0.281 0.000 0.833 14 D CB -0.544 39.970 40.800 -0.478 0.000 0.954 14 D HN 0.275 nan 8.370 nan 0.000 0.455 15 Y N -0.692 119.608 120.300 -0.000 0.000 2.498 15 Y HA 0.244 4.794 4.550 -0.000 0.000 0.259 15 Y C 1.096 176.996 175.900 -0.000 0.000 1.086 15 Y CA -0.469 57.631 58.100 -0.000 0.000 1.287 15 Y CB 0.110 38.570 38.460 -0.000 0.000 1.146 15 Y HN -0.041 nan 8.280 nan 0.000 0.523 16 c N 0.000 118.681 118.600 0.134 0.000 2.653 16 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 16 c CA 0.000 56.376 56.329 0.079 0.000 1.963 16 c CB 0.000 42.547 42.510 0.062 0.000 2.134 16 c HN 0.000 nan 8.230 nan 0.000 0.568