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 2uuj_1_H 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 0.000 176.207 176.300 -0.155 0.000 2.045 55 D CA 0.000 53.950 54.000 -0.082 0.000 0.868 55 D CB 0.000 40.720 40.800 -0.134 0.000 0.688 56 F N 2.725 122.675 119.950 -0.000 0.000 2.427 56 F HA 0.325 4.852 4.527 -0.000 0.000 0.352 56 F C 0.892 176.692 175.800 -0.000 0.000 1.100 56 F CA -0.373 57.627 58.000 -0.000 0.000 1.191 56 F CB 1.021 40.021 39.000 -0.000 0.000 1.128 56 F HN -0.114 nan 8.300 nan 0.000 0.533 57 E N 2.396 122.679 120.200 0.137 0.000 2.413 57 E HA 0.010 4.361 4.350 0.000 0.000 0.263 57 E C -0.602 176.062 176.600 0.107 0.000 1.015 57 E CA -0.559 55.894 56.400 0.089 0.000 0.916 57 E CB 0.562 30.295 29.700 0.055 0.000 0.947 57 E HN 0.542 nan 8.360 nan 0.000 0.440 58 E N 3.016 123.257 120.200 0.069 0.000 2.392 58 E HA 0.152 4.502 4.350 0.000 0.000 0.264 58 E C 0.005 176.630 176.600 0.043 0.000 1.024 58 E CA 0.071 56.503 56.400 0.053 0.000 0.903 58 E CB 0.485 30.206 29.700 0.036 0.000 0.963 58 E HN 0.407 nan 8.360 nan 0.000 0.432 59 I N -1.175 119.414 120.570 0.032 0.000 2.918 59 I HA 0.571 4.741 4.170 0.000 0.000 0.316 59 I C -2.099 174.027 176.117 0.015 0.000 1.001 59 I CA -2.750 58.563 61.300 0.023 0.000 1.142 59 I CB 0.526 38.536 38.000 0.015 0.000 1.356 59 I HN 0.239 nan 8.210 nan 0.000 0.524 60 P HA 0.070 nan 4.420 nan 0.000 0.272 60 P C 0.522 177.825 177.300 0.005 0.000 1.223 60 P CA -0.355 62.750 63.100 0.008 0.000 0.784 60 P CB 0.595 32.300 31.700 0.007 0.000 0.923 61 E N 2.698 122.901 120.200 0.004 0.000 2.114 61 E HA -0.223 4.127 4.350 0.000 0.000 0.199 61 E C 0.244 176.844 176.600 -0.000 0.000 1.008 61 E CA 1.081 57.482 56.400 0.002 0.000 0.810 61 E CB -0.151 29.550 29.700 0.002 0.000 0.739 61 E HN 0.697 nan 8.360 nan 0.000 0.456 64 L N 0.000 121.219 121.223 -0.007 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 64 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502