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 3fp4_1_Q DATA FIRST_RESID 636 DATA SEQUENCE PTVEEVD 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 636 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 636 P C 0.000 177.300 177.300 -0.000 0.000 1.155 636 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 636 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 637 T N -2.549 112.005 114.554 -0.000 0.000 2.718 637 T HA 0.535 4.885 4.350 -0.000 0.000 0.267 637 T C 0.784 175.484 174.700 -0.000 0.000 0.957 637 T CA 0.085 62.185 62.100 -0.000 0.000 1.025 637 T CB 1.360 70.228 68.868 -0.000 0.000 1.355 637 T HN -0.149 8.091 8.240 -0.000 0.000 0.572 638 V N 0.204 120.118 119.914 -0.000 0.000 2.725 638 V HA 0.149 4.269 4.120 -0.000 0.000 0.247 638 V C 1.855 177.949 176.094 -0.000 0.000 1.058 638 V CA 1.365 63.665 62.300 -0.000 0.000 1.080 638 V CB -0.700 31.123 31.823 -0.000 0.000 0.713 638 V HN 0.901 9.091 8.190 -0.000 0.000 0.465 639 E N 0.625 120.825 120.200 -0.000 0.000 2.512 639 E HA 0.079 4.429 4.350 -0.000 0.000 0.195 639 E C 0.210 176.810 176.600 -0.000 0.000 1.083 639 E CA 0.135 56.535 56.400 -0.000 0.000 0.873 639 E CB 0.094 29.794 29.700 -0.000 0.000 0.897 639 E HN 0.689 9.049 8.360 -0.000 0.000 0.514 640 E N 0.198 120.398 120.200 -0.000 0.000 2.212 640 E HA 0.293 4.643 4.350 -0.000 0.000 0.268 640 E C -0.350 176.250 176.600 -0.000 0.000 0.902 640 E CA -0.819 55.581 56.400 -0.000 0.000 0.779 640 E CB 2.233 31.933 29.700 -0.000 0.000 1.172 640 E HN -0.031 8.329 8.360 -0.000 0.000 0.409 641 V N -0.555 119.359 119.914 -0.000 0.000 3.441 641 V HA 0.423 4.543 4.120 -0.000 0.000 0.300 641 V C 0.016 176.110 176.094 -0.000 0.000 1.062 641 V CA -0.320 61.980 62.300 -0.000 0.000 1.064 641 V CB 0.887 32.710 31.823 -0.000 0.000 1.197 641 V HN 0.607 8.797 8.190 -0.000 0.000 0.451 642 D N 0.000 120.400 120.400 -0.000 0.000 6.856 642 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 642 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 642 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 642 D HN 0.000 8.370 8.370 -0.000 0.000 0.683