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 1h8d_1_I DATA FIRST_RESID 1 DATA SEQUENCE DFEEIPEEXL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.211 176.300 -0.148 0.000 2.045 1 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 1 D CB 0.000 40.736 40.800 -0.106 0.000 0.688 2 F N 2.658 122.608 119.950 -0.000 0.000 2.410 2 F HA 0.343 4.870 4.527 -0.000 0.000 0.348 2 F C 1.040 176.840 175.800 -0.000 0.000 1.106 2 F CA -0.469 57.531 58.000 -0.000 0.000 1.163 2 F CB 1.114 40.114 39.000 -0.000 0.000 1.129 2 F HN -0.209 nan 8.300 nan 0.000 0.516 3 E N 2.361 122.642 120.200 0.136 0.000 2.413 3 E HA 0.009 4.361 4.350 0.003 0.000 0.263 3 E C -0.520 176.144 176.600 0.106 0.000 1.015 3 E CA -0.627 55.825 56.400 0.088 0.000 0.916 3 E CB 0.566 30.298 29.700 0.053 0.000 0.947 3 E HN 0.490 nan 8.360 nan 0.000 0.440 4 E N 2.762 123.003 120.200 0.068 0.000 2.502 4 E HA 0.037 4.389 4.350 0.003 0.000 0.261 4 E C -0.067 176.560 176.600 0.045 0.000 0.974 4 E CA 0.477 56.908 56.400 0.052 0.000 0.936 4 E CB 0.223 29.944 29.700 0.034 0.000 0.926 4 E HN 0.395 nan 8.360 nan 0.000 0.459 5 I N -0.855 119.736 120.570 0.035 0.000 2.607 5 I HA 0.582 4.754 4.170 0.003 0.000 0.305 5 I C -2.088 174.038 176.117 0.016 0.000 0.995 5 I CA -2.875 58.441 61.300 0.026 0.000 1.148 5 I CB 1.197 39.210 38.000 0.021 0.000 1.323 5 I HN 0.222 nan 8.210 nan 0.000 0.461 6 P HA -0.005 nan 4.420 nan 0.000 0.261 6 P C 0.468 177.771 177.300 0.006 0.000 1.173 6 P CA 0.183 63.288 63.100 0.009 0.000 0.760 6 P CB 0.546 32.251 31.700 0.008 0.000 0.783 7 E N 2.165 122.368 120.200 0.005 0.000 2.160 7 E HA -0.199 4.153 4.350 0.003 0.000 0.195 7 E C 0.587 177.187 176.600 0.000 0.000 0.991 7 E CA 0.598 57.000 56.400 0.002 0.000 0.810 7 E CB 0.201 29.903 29.700 0.003 0.000 0.742 7 E HN 0.699 nan 8.360 nan 0.000 0.466 10 L N 0.000 121.218 121.223 -0.007 0.000 2.949 10 L HA 0.000 4.342 4.340 0.003 0.000 0.249 10 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 10 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 10 L HN 0.000 nan 8.230 nan 0.000 0.502