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 1x8s_1_B DATA FIRST_RESID 32 DATA SEQUENCE HREMAVDCP 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 32 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 32 H C 0.000 175.328 175.328 -0.000 0.000 0.993 32 H CA 0.000 56.048 56.048 -0.000 0.000 1.023 32 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 33 R N 1.789 122.354 120.500 0.109 0.000 2.459 33 R HA 0.515 4.859 4.340 0.007 0.000 0.281 33 R C -0.104 176.230 176.300 0.057 0.000 1.050 33 R CA -0.669 55.468 56.100 0.062 0.000 1.055 33 R CB 1.768 32.090 30.300 0.038 0.000 1.045 33 R HN 0.675 nan 8.270 nan 0.000 0.495 34 E N 3.422 123.645 120.200 0.037 0.000 2.359 34 E HA 0.512 4.866 4.350 0.007 0.000 0.266 34 E C -0.982 175.627 176.600 0.016 0.000 0.920 34 E CA -1.112 55.303 56.400 0.024 0.000 0.788 34 E CB 2.055 31.768 29.700 0.021 0.000 1.279 34 E HN 0.521 nan 8.360 nan 0.000 0.438 35 M N 0.751 120.357 119.600 0.010 0.000 2.470 35 M HA 0.518 5.002 4.480 0.007 0.000 0.285 35 M C -1.475 174.827 176.300 0.004 0.000 1.213 35 M CA -0.836 54.468 55.300 0.007 0.000 0.901 35 M CB 2.662 35.266 32.600 0.007 0.000 1.718 35 M HN 0.769 nan 8.290 nan 0.000 0.469 36 A N 2.181 125.003 122.820 0.003 0.000 2.290 36 A HA 0.681 5.005 4.320 0.007 0.000 0.310 36 A C -0.649 176.936 177.584 0.001 0.000 1.202 36 A CA -0.564 51.474 52.037 0.002 0.000 0.837 36 A CB 0.557 19.558 19.000 0.002 0.000 1.139 36 A HN 0.576 nan 8.150 nan 0.000 0.509 37 V N 3.648 123.561 119.914 -0.000 0.000 2.318 37 V HA 0.238 4.362 4.120 0.007 0.000 0.271 37 V C 0.016 176.109 176.094 -0.001 0.000 1.030 37 V CA -0.109 62.190 62.300 -0.001 0.000 0.844 37 V CB 0.383 32.205 31.823 -0.002 0.000 1.015 37 V HN 1.068 nan 8.190 nan 0.000 0.460 38 D N 3.648 124.048 120.400 -0.000 0.000 3.400 38 D HA -0.205 4.439 4.640 0.007 0.000 0.226 38 D C -0.641 175.659 176.300 -0.000 0.000 1.152 38 D CA 0.555 54.555 54.000 -0.000 0.000 1.008 38 D CB -0.649 40.151 40.800 -0.000 0.000 0.866 38 D HN 0.624 nan 8.370 nan 0.000 0.402 39 C N 4.590 123.890 119.300 0.000 0.000 2.498 39 C HA 0.733 5.197 4.460 0.007 0.000 0.316 39 C C -0.902 174.089 174.990 0.001 0.000 1.209 39 C CA -1.152 57.866 59.018 0.000 0.000 1.518 39 C CB 1.145 28.886 27.740 0.001 0.000 2.147 39 C HN 0.591 nan 8.230 nan 0.000 0.483 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P CA 0.000 63.100 63.100 0.001 0.000 0.800 40 P CB 0.000 31.700 31.700 0.000 0.000 0.726