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 1zvs_1_C DATA FIRST_RESID 1 DATA SEQUENCE TTPESANL 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 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 1 T C 0.000 174.700 174.700 -0.000 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 2 T N 2.355 116.909 114.554 -0.000 0.000 2.930 2 T HA 0.499 4.849 4.350 -0.000 0.000 0.306 2 T C -1.498 173.202 174.700 -0.000 0.000 1.045 2 T CA -0.850 61.251 62.100 -0.000 0.000 1.134 2 T CB 0.069 68.937 68.868 -0.000 0.000 0.961 2 T HN 0.440 8.680 8.240 -0.000 0.000 0.545 3 P HA 0.306 4.726 4.420 -0.000 0.000 0.293 3 P C -0.458 176.842 177.300 -0.000 0.000 1.304 3 P CA -0.746 62.354 63.100 -0.000 0.000 0.767 3 P CB 0.694 32.394 31.700 -0.000 0.000 1.247 4 E N -0.430 119.770 120.200 -0.000 0.000 2.283 4 E HA 0.411 4.761 4.350 -0.000 0.000 0.271 4 E C -0.453 176.147 176.600 -0.000 0.000 1.031 4 E CA -0.887 55.513 56.400 -0.000 0.000 0.868 4 E CB 0.827 30.527 29.700 -0.000 0.000 1.094 4 E HN 0.384 8.744 8.360 -0.000 0.000 0.401 5 S N 0.866 116.566 115.700 -0.000 0.000 2.541 5 S HA 0.678 5.148 4.470 -0.000 0.000 0.283 5 S C -0.241 174.359 174.600 -0.000 0.000 1.196 5 S CA -0.732 57.468 58.200 -0.000 0.000 1.062 5 S CB 1.519 64.719 63.200 -0.000 0.000 1.009 5 S HN 0.741 9.051 8.310 -0.000 0.000 0.502 6 A N 2.734 125.554 122.820 -0.000 0.000 2.299 6 A HA 0.734 5.054 4.320 -0.000 0.000 0.332 6 A C -0.336 177.248 177.584 -0.000 0.000 1.131 6 A CA -1.061 50.976 52.037 -0.000 0.000 0.844 6 A CB 0.583 19.583 19.000 -0.000 0.000 1.251 6 A HN 0.867 9.017 8.150 -0.000 0.000 0.486 7 N N 0.867 119.567 118.700 -0.000 0.000 2.399 7 N HA 0.452 5.192 4.740 -0.000 0.000 0.295 7 N C -0.148 175.362 175.510 -0.000 0.000 1.048 7 N CA -0.371 52.679 53.050 -0.000 0.000 0.886 7 N CB 1.354 39.841 38.487 -0.000 0.000 1.185 7 N HN 0.580 8.960 8.380 -0.000 0.000 0.487 8 L N 0.000 121.223 121.223 -0.000 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 8 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 8 L HN 0.000 8.230 8.230 -0.000 0.000 0.502