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 1b5g_1_I DATA FIRST_RESID 55 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.208 176.300 -0.153 0.000 2.045 55 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 55 D CB 0.000 40.763 40.800 -0.062 0.000 0.688 56 F N 2.847 122.797 119.950 -0.000 0.000 2.495 56 F HA 0.281 4.808 4.527 -0.000 0.000 0.365 56 F C 1.164 176.964 175.800 -0.000 0.000 1.090 56 F CA -0.172 57.828 58.000 -0.000 0.000 1.235 56 F CB 0.755 39.755 39.000 -0.000 0.000 1.119 56 F HN -0.061 nan 8.300 nan 0.000 0.562 57 E N 2.601 122.858 120.200 0.096 0.000 2.383 57 E HA 0.086 4.436 4.350 -0.001 0.000 0.264 57 E C -0.690 175.971 176.600 0.102 0.000 1.050 57 E CA -0.879 55.560 56.400 0.064 0.000 0.896 57 E CB 0.623 30.341 29.700 0.031 0.000 0.982 57 E HN 0.500 nan 8.360 nan 0.000 0.424 58 E N 3.053 123.294 120.200 0.068 0.000 2.414 58 E HA 0.126 4.475 4.350 -0.001 0.000 0.263 58 E C 0.031 176.659 176.600 0.048 0.000 1.000 58 E CA 0.244 56.677 56.400 0.055 0.000 0.914 58 E CB 0.303 30.024 29.700 0.037 0.000 0.948 58 E HN 0.459 nan 8.360 nan 0.000 0.444 59 I N -0.925 119.671 120.570 0.042 0.000 2.822 59 I HA 0.641 4.810 4.170 -0.001 0.000 0.312 59 I C -2.075 174.055 176.117 0.021 0.000 1.011 59 I CA -2.706 58.614 61.300 0.032 0.000 1.105 59 I CB 1.114 39.133 38.000 0.032 0.000 1.291 59 I HN 0.241 nan 8.210 nan 0.000 0.474 60 P HA 0.288 nan 4.420 nan 0.000 0.271 60 P C 0.570 177.875 177.300 0.008 0.000 1.218 60 P CA -0.088 63.019 63.100 0.012 0.000 0.780 60 P CB 0.815 32.521 31.700 0.010 0.000 0.901 61 E N 1.591 121.795 120.200 0.007 0.000 2.110 61 E HA -0.138 4.211 4.350 -0.001 0.000 0.193 61 E C 0.889 177.491 176.600 0.003 0.000 0.988 61 E CA 0.945 57.347 56.400 0.004 0.000 0.804 61 E CB -0.872 nan 29.700 nan 0.000 0.745 61 E HN 0.743 nan 8.360 nan 0.000 0.458 64 L N 0.000 121.221 121.223 -0.003 0.000 2.949 64 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 64 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 64 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502