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 3h9h_1_F DATA FIRST_RESID 1 DATA SEQUENCE MLWGYLQYV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.326 55.300 0.043 0.000 0.988 1 M CB 0.000 32.627 32.600 0.046 0.000 1.302 2 L N 3.283 124.549 121.223 0.072 0.000 2.483 2 L HA 0.180 4.519 4.340 -0.002 0.000 0.275 2 L C -0.310 176.680 176.870 0.199 0.000 1.220 2 L CA 0.088 54.994 54.840 0.110 0.000 0.833 2 L CB 0.272 42.371 42.059 0.066 0.000 1.102 2 L HN 0.761 nan 8.230 nan 0.000 0.490 3 W N 1.623 122.928 121.300 0.008 0.000 2.218 3 W HA 0.339 4.999 4.660 -0.001 0.000 0.326 3 W C 0.827 177.348 176.519 0.003 0.000 1.276 3 W CA -1.159 56.207 57.345 0.034 0.000 1.210 3 W CB 0.969 30.453 29.460 0.040 0.000 1.143 3 W HN 0.457 nan 8.180 nan 0.000 0.563 4 G N 3.735 112.495 108.800 -0.066 0.000 3.605 4 G HA2 0.067 4.026 3.960 -0.002 0.000 0.277 4 G HA3 0.067 4.026 3.960 -0.002 0.000 0.277 4 G C -0.971 173.456 174.900 -0.789 0.000 1.093 4 G CA -0.048 44.813 45.100 -0.398 0.000 0.821 4 G HN 0.384 nan 8.290 nan 0.000 0.532 5 Y N 0.045 119.734 120.300 -1.018 0.000 2.624 5 Y HA 0.395 4.945 4.550 -0.001 0.000 0.302 5 Y C 0.013 175.180 175.900 -1.223 0.000 0.939 5 Y CA -1.023 56.514 58.100 -0.939 0.000 1.116 5 Y CB 0.530 38.608 38.460 -0.636 0.000 1.173 5 Y HN -0.083 nan 8.280 nan 0.000 0.631 6 L N 1.590 122.312 121.223 -0.835 0.000 2.452 6 L HA 0.258 4.597 4.340 -0.002 0.000 0.267 6 L C 0.095 176.689 176.870 -0.460 0.000 1.188 6 L CA 0.395 54.836 54.840 -0.665 0.000 0.821 6 L CB 0.507 42.303 42.059 -0.438 0.000 1.102 6 L HN 0.282 nan 8.230 nan 0.000 0.470 7 Q N 1.286 120.904 119.800 -0.303 0.000 2.377 7 Q HA 0.335 4.674 4.340 -0.002 0.000 0.271 7 Q C -1.357 174.537 176.000 -0.177 0.000 1.077 7 Q CA -0.762 54.919 55.803 -0.203 0.000 0.820 7 Q CB 1.927 30.652 28.738 -0.022 0.000 1.347 7 Q HN 0.375 nan 8.270 nan 0.000 0.444 8 Y N -0.038 120.258 120.300 -0.006 0.000 2.336 8 Y HA 0.156 4.705 4.550 -0.002 0.000 0.331 8 Y C 1.099 177.008 175.900 0.015 0.000 1.211 8 Y CA -0.424 57.677 58.100 0.001 0.000 1.346 8 Y CB 0.475 38.932 38.460 -0.004 0.000 1.271 8 Y HN 0.335 nan 8.280 nan 0.000 0.538 9 V N 0.000 120.022 119.914 0.180 0.000 2.409 9 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 9 V CA 0.000 62.368 62.300 0.113 0.000 1.235 9 V CB 0.000 31.872 31.823 0.082 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556