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 3drt_1_C DATA FIRST_RESID 3 DATA SEQUENCE ELDKWA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.584 176.600 -0.026 0.000 1.382 3 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 3 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 4 L N 1.087 122.291 121.223 -0.031 0.000 2.343 4 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 4 L C 0.278 177.119 176.870 -0.049 0.000 1.056 4 L CA -0.969 53.854 54.840 -0.028 0.000 0.804 4 L CB 0.814 42.861 42.059 -0.020 0.000 1.203 4 L HN 0.698 nan 8.230 nan 0.000 0.440 5 D N 1.084 121.461 120.400 -0.037 0.000 2.390 5 D HA -0.104 4.536 4.640 -0.000 0.000 0.236 5 D C 1.027 177.253 176.300 -0.125 0.000 1.189 5 D CA 0.311 54.271 54.000 -0.067 0.000 0.887 5 D CB 0.850 41.639 40.800 -0.017 0.000 1.198 5 D HN 0.520 nan 8.370 nan 0.000 0.444 6 K N 1.350 121.587 120.400 -0.270 0.000 2.360 6 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 6 K C -0.108 176.161 176.600 -0.551 0.000 1.046 6 K CA 0.714 56.712 56.287 -0.483 0.000 0.945 6 K CB 0.030 32.094 32.500 -0.727 0.000 0.750 6 K HN 0.549 nan 8.250 nan 0.000 0.464 7 W N 0.952 122.252 121.300 -0.000 0.000 1.950 7 W HA 0.468 5.128 4.660 -0.000 0.000 0.289 7 W C -0.488 176.031 176.519 -0.000 0.000 0.883 7 W CA -1.088 56.257 57.345 -0.000 0.000 2.031 7 W CB 0.669 30.129 29.460 -0.000 0.000 2.266 7 W HN -0.032 nan 8.180 nan 0.000 0.400 8 A N 0.000 122.916 122.820 0.160 0.000 2.254 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 8 A CA 0.000 52.105 52.037 0.113 0.000 0.836 8 A CB 0.000 19.033 19.000 0.054 0.000 0.831 8 A HN 0.000 nan 8.150 nan 0.000 0.486