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 3bg4_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.627 109.427 108.800 -0.000 0.000 2.184 2 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.264 2 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.264 2 G C -0.144 174.756 174.900 -0.000 0.000 0.975 2 G CA 0.444 45.544 45.100 -0.000 0.000 0.642 2 G HN 2.063 10.353 8.290 -0.000 0.000 0.536 3 V N 1.840 121.754 119.914 -0.000 0.000 2.239 3 V HA 0.380 4.500 4.120 -0.000 0.000 0.267 3 V C -1.502 174.592 176.094 -0.000 0.000 1.056 3 V CA -1.566 60.734 62.300 -0.000 0.000 0.830 3 V CB 0.812 32.635 31.823 -0.000 0.000 1.090 3 V HN 0.199 8.389 8.190 -0.000 0.000 0.459 4 P HA 0.165 4.585 4.420 -0.000 0.000 0.262 4 P C 1.023 178.323 177.300 -0.000 0.000 1.182 4 P CA 0.118 63.218 63.100 -0.000 0.000 0.761 4 P CB 1.111 32.811 31.700 -0.000 0.000 0.795 5 A N 3.965 126.785 122.820 -0.000 0.000 2.015 5 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 5 A C 0.973 178.557 177.584 -0.000 0.000 1.163 5 A CA 0.911 52.948 52.037 -0.000 0.000 0.646 5 A CB -0.513 18.487 19.000 -0.000 0.000 0.806 5 A HN 0.581 8.731 8.150 -0.000 0.000 0.448 6 I N 0.599 121.169 120.570 -0.000 0.000 2.388 6 I HA 0.125 4.295 4.170 -0.000 0.000 0.281 6 I C 0.073 176.190 176.117 -0.000 0.000 1.046 6 I CA -0.387 60.913 61.300 -0.000 0.000 1.187 6 I CB 1.072 39.072 38.000 -0.000 0.000 1.351 6 I HN 0.301 8.511 8.210 -0.000 0.000 0.472 7 Q N 6.897 126.697 119.800 -0.000 0.000 2.283 7 Q HA 0.092 4.431 4.340 -0.000 0.000 0.301 7 Q C -2.129 173.871 176.000 -0.000 0.000 1.063 7 Q CA -0.989 54.814 55.803 -0.000 0.000 0.952 7 Q CB 0.627 29.365 28.738 -0.000 0.000 1.166 7 Q HN 0.328 8.598 8.270 -0.000 0.000 0.381 8 P HA 0.113 4.533 4.420 -0.000 0.000 0.276 8 P C -1.481 175.819 177.300 -0.000 0.000 1.230 8 P CA -0.260 62.840 63.100 -0.000 0.000 0.776 8 P CB 0.947 32.647 31.700 -0.000 0.000 0.888 9 V N 4.693 124.607 119.914 -0.000 0.000 2.444 9 V HA 0.361 4.481 4.120 -0.000 0.000 0.294 9 V C 0.165 176.259 176.094 -0.000 0.000 1.022 9 V CA -0.392 61.908 62.300 -0.000 0.000 0.850 9 V CB 1.149 32.972 31.823 -0.000 0.000 0.992 9 V HN 0.405 8.595 8.190 -0.000 0.000 0.426 10 L N 2.506 123.729 121.223 -0.000 0.000 2.299 10 L HA 0.657 4.997 4.340 -0.000 0.000 0.268 10 L C 0.607 177.477 176.870 -0.000 0.000 1.012 10 L CA -0.415 54.425 54.840 -0.000 0.000 0.816 10 L CB 1.983 44.042 42.059 -0.000 0.000 1.355 10 L HN 0.534 8.764 8.230 -0.000 0.000 0.457 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000