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 1qj6_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 0.000 176.037 176.300 -0.438 0.000 2.045 55 D CA 0.000 53.869 54.000 -0.218 0.000 0.868 55 D CB 0.000 40.608 40.800 -0.319 0.000 0.688 56 F N 2.741 122.691 119.950 -0.000 0.000 2.412 56 F HA 0.328 4.855 4.527 -0.000 0.000 0.348 56 F C 1.193 176.993 175.800 -0.000 0.000 1.102 56 F CA -0.379 57.621 58.000 -0.000 0.000 1.196 56 F CB 0.722 39.722 39.000 -0.000 0.000 1.144 56 F HN -0.218 nan 8.300 nan 0.000 0.541 57 E N 1.736 121.989 120.200 0.089 0.000 2.437 57 E HA -0.020 4.330 4.350 0.000 0.000 0.263 57 E C -0.618 176.042 176.600 0.100 0.000 1.030 57 E CA -0.620 55.823 56.400 0.072 0.000 0.934 57 E CB 0.555 30.281 29.700 0.044 0.000 0.943 57 E HN 0.494 nan 8.360 nan 0.000 0.444 58 E N 2.915 123.153 120.200 0.064 0.000 2.415 58 E HA 0.104 4.454 4.350 0.000 0.000 0.263 58 E C -0.038 176.589 176.600 0.045 0.000 0.995 58 E CA 0.225 56.657 56.400 0.053 0.000 0.915 58 E CB 0.183 29.904 29.700 0.035 0.000 0.951 58 E HN 0.378 nan 8.360 nan 0.000 0.449 59 I N -0.659 119.934 120.570 0.040 0.000 2.664 59 I HA 0.544 4.714 4.170 0.000 0.000 0.308 59 I C -1.942 174.186 176.117 0.018 0.000 0.984 59 I CA -2.779 58.538 61.300 0.028 0.000 1.213 59 I CB 0.745 38.758 38.000 0.022 0.000 1.379 59 I HN 0.224 nan 8.210 nan 0.000 0.501 60 P HA -0.017 nan 4.420 nan 0.000 0.261 60 P C 0.257 177.560 177.300 0.006 0.000 1.173 60 P CA 0.101 63.207 63.100 0.009 0.000 0.760 60 P CB 0.440 32.145 31.700 0.008 0.000 0.783 61 E N 2.391 122.595 120.200 0.006 0.000 2.409 61 E HA -0.140 4.210 4.350 0.000 0.000 0.198 61 E C 0.623 177.224 176.600 0.002 0.000 1.024 61 E CA 0.272 56.675 56.400 0.004 0.000 0.861 61 E CB -0.012 29.690 29.700 0.004 0.000 0.788 61 E HN 0.567 nan 8.360 nan 0.000 0.521 64 L N 0.000 121.220 121.223 -0.006 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 64 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502