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 1qj1_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 0.000 176.201 176.300 -0.165 0.000 2.045 55 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 55 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 56 F N 2.973 122.923 119.950 -0.000 0.000 2.529 56 F HA 0.254 4.781 4.527 -0.000 0.000 0.365 56 F C 1.204 177.004 175.800 -0.000 0.000 1.102 56 F CA 0.089 58.089 58.000 -0.000 0.000 1.271 56 F CB 0.446 39.446 39.000 -0.000 0.000 1.120 56 F HN -0.104 nan 8.300 nan 0.000 0.579 57 E N 1.907 122.141 120.200 0.056 0.000 2.415 57 E HA -0.016 4.334 4.350 0.000 0.000 0.262 57 E C -0.605 176.052 176.600 0.096 0.000 1.038 57 E CA -0.596 55.838 56.400 0.056 0.000 0.921 57 E CB 0.559 30.273 29.700 0.024 0.000 0.950 57 E HN 0.486 nan 8.360 nan 0.000 0.438 58 E N 2.279 122.516 120.200 0.063 0.000 2.360 58 E HA 0.175 4.525 4.350 0.000 0.000 0.269 58 E C -0.324 176.306 176.600 0.049 0.000 1.022 58 E CA -0.134 56.301 56.400 0.058 0.000 0.887 58 E CB 0.370 30.093 29.700 0.038 0.000 0.990 58 E HN 0.364 nan 8.360 nan 0.000 0.426 59 I N -0.537 120.061 120.570 0.046 0.000 2.566 59 I HA 0.483 4.653 4.170 0.000 0.000 0.303 59 I C -2.155 173.974 176.117 0.021 0.000 0.983 59 I CA -2.608 58.713 61.300 0.034 0.000 1.235 59 I CB 0.140 38.159 38.000 0.032 0.000 1.386 59 I HN 0.230 nan 8.210 nan 0.000 0.494 60 P HA 0.023 nan 4.420 nan 0.000 0.261 60 P C 0.350 177.655 177.300 0.009 0.000 1.183 60 P CA 0.011 63.118 63.100 0.012 0.000 0.761 60 P CB 0.406 32.112 31.700 0.011 0.000 0.785 61 E N 1.666 121.870 120.200 0.007 0.000 2.267 61 E HA -0.204 4.146 4.350 0.000 0.000 0.197 61 E C -0.084 176.517 176.600 0.003 0.000 0.998 61 E CA 0.790 57.193 56.400 0.005 0.000 0.830 61 E CB -0.152 29.551 29.700 0.005 0.000 0.751 61 E HN 0.507 nan 8.360 nan 0.000 0.491 64 L N 0.000 121.221 121.223 -0.003 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.837 54.840 -0.006 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