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 3biv_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 0.000 176.266 176.300 -0.056 0.000 2.045 55 D CA 0.000 54.013 54.000 0.021 0.000 0.868 55 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 56 F N 2.582 122.532 119.950 -0.000 0.000 2.420 56 F HA 0.296 4.823 4.527 -0.000 0.000 0.352 56 F C 1.265 177.065 175.800 -0.000 0.000 1.108 56 F CA -0.507 57.493 58.000 -0.000 0.000 1.162 56 F CB 1.149 40.149 39.000 -0.000 0.000 1.118 56 F HN -0.213 nan 8.300 nan 0.000 0.510 57 E N 2.684 122.948 120.200 0.107 0.000 2.413 57 E HA -0.052 4.294 4.350 -0.008 0.000 0.263 57 E C 0.100 176.761 176.600 0.101 0.000 1.015 57 E CA -0.426 56.020 56.400 0.076 0.000 0.916 57 E CB 0.581 30.303 29.700 0.037 0.000 0.947 57 E HN 0.459 nan 8.360 nan 0.000 0.440 58 E N 2.934 123.175 120.200 0.067 0.000 2.415 58 E HA 0.006 4.351 4.350 -0.008 0.000 0.262 58 E C 0.200 176.829 176.600 0.048 0.000 1.038 58 E CA -0.087 56.346 56.400 0.056 0.000 0.921 58 E CB 0.547 30.269 29.700 0.036 0.000 0.950 58 E HN 0.405 nan 8.360 nan 0.000 0.438 59 I N -0.075 120.519 120.570 0.040 0.000 2.918 59 I HA 0.490 4.655 4.170 -0.008 0.000 0.316 59 I C -2.305 173.824 176.117 0.020 0.000 1.001 59 I CA -2.470 58.849 61.300 0.031 0.000 1.142 59 I CB -0.050 37.967 38.000 0.028 0.000 1.356 59 I HN 0.129 nan 8.210 nan 0.000 0.524 60 P HA 0.203 nan 4.420 nan 0.000 0.268 60 P C 0.793 178.097 177.300 0.008 0.000 1.204 60 P CA 0.414 63.521 63.100 0.011 0.000 0.768 60 P CB 0.396 32.102 31.700 0.010 0.000 0.842 61 E N 2.794 122.998 120.200 0.007 0.000 2.171 61 E HA -0.228 4.118 4.350 -0.008 0.000 0.197 61 E C 0.905 177.506 176.600 0.002 0.000 0.997 61 E CA 1.481 57.884 56.400 0.004 0.000 0.810 61 E CB -0.955 nan 29.700 nan 0.000 0.738 61 E HN 0.783 nan 8.360 nan 0.000 0.467 64 L N 0.000 121.221 121.223 -0.003 0.000 2.949 64 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 64 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 64 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502