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_F 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 5.299 119.853 114.554 -0.000 0.000 2.853 2 T HA 0.399 4.749 4.350 -0.000 0.000 0.298 2 T C -1.387 173.313 174.700 -0.000 0.000 0.978 2 T CA -0.851 61.249 62.100 -0.000 0.000 1.152 2 T CB 0.056 68.924 68.868 -0.000 0.000 0.914 2 T HN 0.406 8.646 8.240 -0.000 0.000 0.539 3 P HA 0.318 4.738 4.420 -0.000 0.000 0.277 3 P C -0.099 177.201 177.300 -0.000 0.000 1.276 3 P CA -0.550 62.550 63.100 -0.000 0.000 0.788 3 P CB 0.899 32.599 31.700 -0.000 0.000 1.114 4 E N -0.588 119.612 120.200 -0.000 0.000 2.602 4 E HA 0.408 4.758 4.350 -0.000 0.000 0.255 4 E C -0.117 176.483 176.600 -0.000 0.000 1.268 4 E CA -0.582 55.818 56.400 -0.000 0.000 1.007 4 E CB 0.622 30.322 29.700 -0.000 0.000 1.208 4 E HN 0.547 8.907 8.360 -0.000 0.000 0.584 5 S N -1.026 114.674 115.700 -0.000 0.000 2.588 5 S HA 0.806 5.276 4.470 -0.000 0.000 0.275 5 S C -0.880 173.720 174.600 -0.000 0.000 1.130 5 S CA -0.970 57.230 58.200 -0.000 0.000 0.855 5 S CB 1.873 65.073 63.200 -0.000 0.000 1.116 5 S HN 0.611 8.921 8.310 -0.000 0.000 0.472 6 A N 1.421 124.241 122.820 -0.000 0.000 2.389 6 A HA 0.878 5.198 4.320 -0.000 0.000 0.293 6 A C -0.921 176.663 177.584 -0.000 0.000 1.186 6 A CA -1.079 50.959 52.037 -0.000 0.000 0.828 6 A CB 0.829 19.829 19.000 -0.000 0.000 1.369 6 A HN 0.872 9.022 8.150 -0.000 0.000 0.446 7 N N 0.185 118.885 118.700 -0.000 0.000 2.370 7 N HA 0.544 5.284 4.740 -0.000 0.000 0.303 7 N C -0.599 174.911 175.510 -0.000 0.000 1.103 7 N CA -0.488 52.562 53.050 -0.000 0.000 0.848 7 N CB 1.246 39.733 38.487 -0.000 0.000 1.235 7 N HN 0.565 8.945 8.380 -0.000 0.000 0.496 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