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 1t2v_1_J DATA FIRST_RESID 2 DATA SEQUENCE AAYDIXQVFP FA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.674 177.584 0.150 0.000 1.274 2 A CA 0.000 52.086 52.037 0.082 0.000 0.836 2 A CB 0.000 19.030 19.000 0.051 0.000 0.831 3 A N -0.054 122.847 122.820 0.135 0.000 2.337 3 A HA 0.851 5.171 4.320 -0.000 0.000 0.331 3 A C -0.652 177.062 177.584 0.217 0.000 1.137 3 A CA -0.166 51.945 52.037 0.124 0.000 0.807 3 A CB 0.607 19.615 19.000 0.013 0.000 1.250 3 A HN 1.565 nan 8.150 nan 0.000 0.468 4 Y N -0.704 119.588 120.300 -0.012 0.000 2.480 4 Y HA 0.507 5.057 4.550 -0.000 0.000 0.329 4 Y C -1.103 174.790 175.900 -0.012 0.000 1.127 4 Y CA -1.315 56.779 58.100 -0.009 0.000 1.037 4 Y CB 0.934 39.391 38.460 -0.006 0.000 1.320 4 Y HN 0.533 nan 8.280 nan 0.000 0.446 5 D N 4.155 124.591 120.400 0.059 0.000 2.345 5 D HA 0.372 5.012 4.640 -0.000 0.000 0.247 5 D C 0.265 176.608 176.300 0.071 0.000 1.108 5 D CA 0.382 54.384 54.000 0.004 0.000 0.894 5 D CB 1.755 42.571 40.800 0.027 0.000 1.203 5 D HN 0.605 nan 8.370 nan 0.000 0.430 9 V N 0.869 120.574 119.914 -0.348 0.000 3.134 9 V HA 0.593 4.713 4.120 -0.000 0.000 0.313 9 V C -0.489 175.132 176.094 -0.789 0.000 1.069 9 V CA -0.307 61.819 62.300 -0.291 0.000 1.048 9 V CB 0.678 32.524 31.823 0.038 0.000 1.119 9 V HN 0.700 nan 8.190 nan 0.000 0.461 10 F N 0.792 120.597 119.950 -0.243 0.000 3.050 10 F HA 0.460 4.987 4.527 0.000 0.000 0.382 10 F C -1.692 174.015 175.800 -0.156 0.000 1.246 10 F CA -1.203 56.640 58.000 -0.261 0.000 1.217 10 F CB 0.184 39.086 39.000 -0.163 0.000 1.795 10 F HN 0.403 nan 8.300 nan 0.000 0.622 11 P HA 0.138 nan 4.420 nan 0.000 0.272 11 P C 0.409 177.659 177.300 -0.083 0.000 1.243 11 P CA -0.057 63.003 63.100 -0.067 0.000 0.803 11 P CB 0.790 32.496 31.700 0.010 0.000 0.974 12 F N -1.218 118.719 119.950 -0.021 0.000 2.678 12 F HA 0.304 4.831 4.527 -0.000 0.000 0.305 12 F C 1.232 177.017 175.800 -0.024 0.000 1.090 12 F CA -0.548 57.428 58.000 -0.040 0.000 1.272 12 F CB 0.468 39.434 39.000 -0.057 0.000 1.060 12 F HN 0.273 nan 8.300 nan 0.000 0.576 13 A N 0.000 122.921 122.820 0.169 0.000 2.254 13 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 13 A CA 0.000 52.094 52.037 0.094 0.000 0.836 13 A CB 0.000 19.039 19.000 0.065 0.000 0.831 13 A HN 0.000 nan 8.150 nan 0.000 0.486