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 2v2w_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLYNTVATL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.218 58.200 0.031 0.000 1.107 1 S CB 0.000 63.218 63.200 0.029 0.000 0.593 2 L N 4.364 125.617 121.223 0.050 0.000 2.467 2 L HA 0.320 4.660 4.340 0.001 0.000 0.270 2 L C 0.504 177.448 176.870 0.123 0.000 1.205 2 L CA -0.474 54.411 54.840 0.075 0.000 0.828 2 L CB 0.327 42.416 42.059 0.050 0.000 1.101 2 L HN 0.799 nan 8.230 nan 0.000 0.479 3 Y N 1.711 122.011 120.300 -0.000 0.000 2.511 3 Y HA -0.132 4.418 4.550 -0.000 0.000 0.332 3 Y C 1.133 177.033 175.900 -0.000 0.000 1.177 3 Y CA -0.069 58.031 58.100 -0.000 0.000 1.422 3 Y CB 0.600 39.060 38.460 -0.000 0.000 1.271 3 Y HN 0.640 nan 8.280 nan 0.000 0.550 4 N N 1.785 120.285 118.700 -0.334 0.000 2.388 4 N HA -0.054 4.687 4.740 0.001 0.000 0.176 4 N C -0.166 175.064 175.510 -0.466 0.000 1.062 4 N CA 0.956 53.824 53.050 -0.302 0.000 0.895 4 N CB 0.284 38.684 38.487 -0.144 0.000 1.018 4 N HN 0.671 nan 8.380 nan 0.000 0.456 5 T N -1.160 112.820 114.554 -0.956 0.000 3.444 5 T HA 0.391 4.742 4.350 0.001 0.000 0.265 5 T C -0.445 173.880 174.700 -0.624 0.000 1.537 5 T CA -0.658 61.052 62.100 -0.651 0.000 1.530 5 T CB -0.281 68.371 68.868 -0.360 0.000 0.958 5 T HN -0.233 nan 8.240 nan 0.000 0.684 6 V N 2.464 122.141 119.914 -0.395 0.000 2.439 6 V HA 0.586 4.707 4.120 0.001 0.000 0.271 6 V C 1.031 177.116 176.094 -0.015 0.000 1.040 6 V CA -0.635 61.622 62.300 -0.072 0.000 1.002 6 V CB -0.013 31.807 31.823 -0.005 0.000 1.000 6 V HN 0.960 nan 8.190 nan 0.000 0.477 7 A N 4.580 127.429 122.820 0.048 0.000 2.354 7 A HA 0.610 4.931 4.320 0.001 0.000 0.269 7 A C 0.755 178.355 177.584 0.027 0.000 1.109 7 A CA -0.159 51.896 52.037 0.031 0.000 0.800 7 A CB 0.343 19.372 19.000 0.048 0.000 1.045 7 A HN 0.958 nan 8.150 nan 0.000 0.489 8 T N 0.916 115.478 114.554 0.013 0.000 2.868 8 T HA 0.457 4.808 4.350 0.001 0.000 0.292 8 T C 0.377 175.086 174.700 0.015 0.000 1.028 8 T CA -0.501 61.606 62.100 0.012 0.000 1.059 8 T CB 0.415 69.286 68.868 0.005 0.000 0.991 8 T HN 0.511 nan 8.240 nan 0.000 0.531 9 L N 0.000 121.231 121.223 0.013 0.000 2.949 9 L HA 0.000 4.341 4.340 0.001 0.000 0.249 9 L CA 0.000 54.847 54.840 0.012 0.000 0.813 9 L CB 0.000 42.066 42.059 0.011 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502