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 1qj7_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 0.000 176.161 176.300 -0.231 0.000 2.045 55 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 55 D CB 0.000 40.723 40.800 -0.129 0.000 0.688 56 F N 3.087 123.037 119.950 -0.000 0.000 2.456 56 F HA 0.267 4.794 4.527 -0.000 0.000 0.358 56 F C 1.193 176.993 175.800 -0.000 0.000 1.095 56 F CA -0.100 57.900 58.000 -0.000 0.000 1.216 56 F CB 0.574 39.574 39.000 -0.000 0.000 1.125 56 F HN -0.181 nan 8.300 nan 0.000 0.549 57 E N 2.073 122.309 120.200 0.059 0.000 2.398 57 E HA 0.026 4.376 4.350 0.000 0.000 0.263 57 E C -0.589 176.067 176.600 0.093 0.000 1.046 57 E CA -0.768 55.666 56.400 0.057 0.000 0.908 57 E CB 0.579 30.292 29.700 0.023 0.000 0.963 57 E HN 0.493 nan 8.360 nan 0.000 0.431 58 E N 2.430 122.667 120.200 0.062 0.000 2.414 58 E HA 0.119 4.469 4.350 0.000 0.000 0.263 58 E C -0.283 176.345 176.600 0.047 0.000 1.000 58 E CA 0.186 56.618 56.400 0.054 0.000 0.914 58 E CB 0.083 29.804 29.700 0.035 0.000 0.948 58 E HN 0.390 nan 8.360 nan 0.000 0.444 59 I N -0.682 119.914 120.570 0.044 0.000 2.577 59 I HA 0.494 4.664 4.170 0.000 0.000 0.305 59 I C -2.175 173.955 176.117 0.021 0.000 0.986 59 I CA -2.836 58.484 61.300 0.033 0.000 1.189 59 I CB 0.344 38.364 38.000 0.034 0.000 1.355 59 I HN 0.211 nan 8.210 nan 0.000 0.476 60 P HA -0.028 nan 4.420 nan 0.000 0.259 60 P C 0.436 177.741 177.300 0.009 0.000 1.163 60 P CA 0.174 63.281 63.100 0.012 0.000 0.760 60 P CB 0.361 32.068 31.700 0.011 0.000 0.762 61 E N 1.759 121.963 120.200 0.008 0.000 2.273 61 E HA -0.238 4.112 4.350 0.000 0.000 0.198 61 E C -0.023 176.579 176.600 0.003 0.000 1.002 61 E CA 0.931 57.334 56.400 0.005 0.000 0.828 61 E CB -0.190 29.512 29.700 0.005 0.000 0.747 61 E HN 0.524 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 -0.004 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502