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 3bwa_1_C DATA FIRST_RESID 1 DATA SEQUENCE FPTKDVAL 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 1 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 1 F C 0.000 175.800 175.800 -0.000 0.000 0.967 1 F CA 0.000 58.000 58.000 -0.000 0.000 1.383 1 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 2 P HA 0.418 4.838 4.420 -0.000 0.000 0.277 2 P C -0.965 176.249 177.300 -0.143 0.000 1.271 2 P CA -0.274 62.660 63.100 -0.276 0.000 0.795 2 P CB 1.436 32.939 31.700 -0.329 0.000 1.101 3 T N -1.260 113.262 114.554 -0.053 0.000 2.949 3 T HA 0.338 4.688 4.350 -0.000 0.000 0.287 3 T C -0.385 174.306 174.700 -0.016 0.000 1.034 3 T CA -0.781 61.326 62.100 0.011 0.000 1.018 3 T CB 1.060 69.948 68.868 0.033 0.000 1.135 3 T HN 0.459 8.699 8.240 -0.000 0.000 0.532 4 K N 1.231 121.638 120.400 0.012 0.000 2.087 4 K HA 0.490 4.810 4.320 -0.000 0.000 0.255 4 K C -0.953 175.648 176.600 0.002 0.000 0.988 4 K CA -0.572 55.716 56.287 0.002 0.000 0.915 4 K CB 0.650 33.160 32.500 0.017 0.000 1.043 4 K HN 0.797 9.047 8.250 -0.000 0.000 0.457 5 D N 0.092 120.490 120.400 -0.003 0.000 2.744 5 D HA 0.327 4.967 4.640 -0.000 0.000 0.304 5 D C -1.331 174.968 176.300 -0.001 0.000 1.179 5 D CA -0.636 53.363 54.000 -0.002 0.000 1.024 5 D CB 1.093 41.890 40.800 -0.005 0.000 1.453 5 D HN 0.231 8.601 8.370 -0.000 0.000 0.529 6 V N -0.779 119.134 119.914 -0.001 0.000 2.823 6 V HA 0.746 4.866 4.120 -0.000 0.000 0.312 6 V C -0.424 175.669 176.094 -0.002 0.000 1.072 6 V CA -0.621 61.679 62.300 -0.000 0.000 0.937 6 V CB 1.397 33.221 31.823 0.002 0.000 1.013 6 V HN 1.039 9.229 8.190 -0.000 0.000 0.430 7 A N 5.316 128.135 122.820 -0.002 0.000 2.587 7 A HA 0.346 4.665 4.320 -0.000 0.000 0.235 7 A C -0.061 177.522 177.584 -0.002 0.000 1.044 7 A CA 0.278 52.314 52.037 -0.002 0.000 0.754 7 A CB -0.352 18.647 19.000 -0.002 0.000 0.968 7 A HN 0.834 8.984 8.150 -0.000 0.000 0.509 8 L N 0.000 121.222 121.223 -0.002 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 8 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 8 L HN 0.000 8.230 8.230 -0.000 0.000 0.502