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_C 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 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.327 55.300 0.044 0.000 0.988 1 M CB 0.000 32.628 32.600 0.047 0.000 1.302 2 L N 3.209 124.473 121.223 0.069 0.000 2.464 2 L HA 0.296 4.637 4.340 0.001 0.000 0.264 2 L C -0.372 176.610 176.870 0.186 0.000 1.199 2 L CA -0.078 54.824 54.840 0.103 0.000 0.818 2 L CB 0.375 42.467 42.059 0.055 0.000 1.102 2 L HN 0.800 nan 8.230 nan 0.000 0.473 3 W N 1.449 122.750 121.300 0.001 0.000 2.190 3 W HA 0.321 4.981 4.660 -0.000 0.000 0.330 3 W C 0.917 177.426 176.519 -0.016 0.000 1.299 3 W CA -0.965 56.395 57.345 0.025 0.000 1.215 3 W CB 0.963 30.445 29.460 0.038 0.000 1.147 3 W HN 0.482 nan 8.180 nan 0.000 0.563 4 G N 3.206 111.901 108.800 -0.175 0.000 3.126 4 G HA2 -0.006 3.954 3.960 0.001 0.000 0.224 4 G HA3 -0.006 3.954 3.960 0.001 0.000 0.224 4 G C -0.701 173.616 174.900 -0.971 0.000 1.142 4 G CA 0.005 44.783 45.100 -0.537 0.000 0.759 4 G HN 0.406 nan 8.290 nan 0.000 0.550 5 Y N 0.082 119.717 120.300 -1.109 0.000 2.473 5 Y HA 0.436 4.987 4.550 0.001 0.000 0.345 5 Y C 0.039 175.196 175.900 -1.238 0.000 0.932 5 Y CA -1.092 56.438 58.100 -0.950 0.000 1.124 5 Y CB 0.536 38.642 38.460 -0.590 0.000 1.162 5 Y HN -0.115 nan 8.280 nan 0.000 0.629 6 L N 1.640 122.334 121.223 -0.882 0.000 2.452 6 L HA 0.260 4.600 4.340 0.001 0.000 0.267 6 L C 0.066 176.659 176.870 -0.462 0.000 1.188 6 L CA 0.197 54.638 54.840 -0.665 0.000 0.821 6 L CB 0.729 42.538 42.059 -0.417 0.000 1.102 6 L HN 0.434 nan 8.230 nan 0.000 0.470 7 Q N 1.534 121.156 119.800 -0.296 0.000 2.377 7 Q HA 0.376 4.716 4.340 0.001 0.000 0.271 7 Q C -1.583 174.293 176.000 -0.206 0.000 1.077 7 Q CA -0.471 55.182 55.803 -0.249 0.000 0.820 7 Q CB 1.120 29.833 28.738 -0.043 0.000 1.347 7 Q HN 0.350 nan 8.270 nan 0.000 0.444 8 Y N 1.443 121.742 120.300 -0.001 0.000 2.597 8 Y HA 0.192 4.743 4.550 0.001 0.000 0.336 8 Y C 1.006 176.918 175.900 0.019 0.000 1.216 8 Y CA 0.048 58.151 58.100 0.005 0.000 1.463 8 Y CB 0.188 38.648 38.460 -0.001 0.000 1.303 8 Y HN 0.495 nan 8.280 nan 0.000 0.576 9 V N 0.000 120.021 119.914 0.178 0.000 2.409 9 V HA 0.000 4.120 4.120 0.001 0.000 0.244 9 V CA 0.000 62.369 62.300 0.115 0.000 1.235 9 V CB 0.000 31.873 31.823 0.083 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556