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 1hy2_1_H DATA FIRST_RESID 2 DATA SEQUENCE ccHPQcGAAY Sc 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 2 c HA 0.000 nan 4.570 nan 0.000 0.325 2 c C 0.000 174.120 174.090 0.049 0.000 1.270 2 c CA 0.000 56.353 56.329 0.040 0.000 1.963 2 c CB 0.000 42.531 42.510 0.035 0.000 2.134 3 c N 5.104 123.743 118.600 0.066 0.000 2.976 3 c HA 0.453 5.023 4.570 -0.000 0.000 0.274 3 c C 0.020 174.159 174.090 0.081 0.000 1.487 3 c CA 0.002 56.367 56.329 0.061 0.000 1.789 3 c CB -1.637 40.902 42.510 0.050 0.000 2.771 3 c HN 0.878 nan 8.230 nan 0.000 0.551 4 H N 0.652 119.726 119.070 0.006 0.000 2.600 4 H HA 0.266 4.822 4.556 -0.000 0.000 0.357 4 H C -2.291 173.035 175.328 -0.003 0.000 1.106 4 H CA -1.329 54.721 56.048 0.003 0.000 1.193 4 H CB 2.634 32.397 29.762 0.001 0.000 1.594 4 H HN -0.180 nan 8.280 nan 0.000 0.526 5 P HA -0.195 nan 4.420 nan 0.000 0.217 5 P C 1.434 178.795 177.300 0.100 0.000 1.148 5 P CA 1.403 64.466 63.100 -0.063 0.000 0.834 5 P CB 0.291 31.893 31.700 -0.162 0.000 0.783 6 Q N -0.541 119.470 119.800 0.351 0.000 2.119 6 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 6 Q C 1.511 177.568 176.000 0.095 0.000 0.972 6 Q CA 1.826 57.748 55.803 0.198 0.000 0.847 6 Q CB -0.405 28.422 28.738 0.148 0.000 0.903 6 Q HN 0.339 nan 8.270 nan 0.000 0.433 7 c N -1.828 116.833 118.600 0.100 0.000 2.573 7 c HA 0.557 5.127 4.570 -0.000 0.000 0.273 7 c C 1.386 175.495 174.090 0.030 0.000 1.346 7 c CA -0.083 56.273 56.329 0.046 0.000 1.702 7 c CB -0.918 41.616 42.510 0.039 0.000 1.751 7 c HN 0.639 nan 8.230 nan 0.000 0.583 8 G N -0.039 108.778 108.800 0.028 0.000 2.154 8 G HA2 0.164 4.124 3.960 -0.000 0.000 0.186 8 G HA3 0.164 4.124 3.960 -0.000 0.000 0.186 8 G C 0.168 175.057 174.900 -0.018 0.000 1.000 8 G CA 0.001 45.100 45.100 -0.001 0.000 0.664 8 G HN 1.420 nan 8.290 nan 0.000 0.513 9 A N 0.404 123.220 122.820 -0.007 0.000 2.496 9 A HA 0.676 4.996 4.320 -0.000 0.000 0.278 9 A C 1.707 179.243 177.584 -0.081 0.000 1.137 9 A CA 1.275 53.299 52.037 -0.021 0.000 0.805 9 A CB 0.209 19.207 19.000 -0.004 0.000 1.077 9 A HN 1.806 nan 8.150 nan 0.000 0.513 10 A N 3.222 125.963 122.820 -0.132 0.000 1.968 10 A HA 0.285 4.604 4.320 -0.000 0.000 0.217 10 A C 0.372 177.639 177.584 -0.529 0.000 1.169 10 A CA 1.118 52.950 52.037 -0.342 0.000 0.638 10 A CB -0.096 18.666 19.000 -0.395 0.000 0.812 10 A HN 0.780 nan 8.150 nan 0.000 0.446 11 Y N -1.080 119.214 120.300 -0.011 0.000 2.562 11 Y HA 0.426 4.976 4.550 -0.000 0.000 0.345 11 Y C 0.538 176.428 175.900 -0.017 0.000 1.045 11 Y CA -1.210 56.882 58.100 -0.014 0.000 1.028 11 Y CB 1.302 39.757 38.460 -0.009 0.000 1.297 11 Y HN 0.121 nan 8.280 nan 0.000 0.463 12 S N 0.127 115.922 115.700 0.159 0.000 2.558 12 S HA 0.139 4.609 4.470 -0.000 0.000 0.288 12 S C 0.378 175.020 174.600 0.070 0.000 1.318 12 S CA -0.778 57.464 58.200 0.070 0.000 1.056 12 S CB 0.074 63.300 63.200 0.043 0.000 0.853 12 S HN 0.676 nan 8.310 nan 0.000 0.505 13 c N 0.000 118.627 118.600 0.045 0.000 2.653 13 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 13 c CA 0.000 56.352 56.329 0.039 0.000 1.963 13 c CB 0.000 42.529 42.510 0.032 0.000 2.134 13 c HN 0.000 nan 8.230 nan 0.000 0.568