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_F 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 0.000 174.164 174.090 0.123 0.000 1.270 2 c CA 0.000 56.389 56.329 0.100 0.000 1.963 2 c CB 0.000 42.574 42.510 0.106 0.000 2.134 3 c N 3.589 122.256 118.600 0.113 0.000 3.392 3 c HA 0.350 4.922 4.570 0.003 0.000 0.301 3 c C 0.528 174.675 174.090 0.094 0.000 1.354 3 c CA 0.129 56.517 56.329 0.100 0.000 1.732 3 c CB -1.264 41.290 42.510 0.072 0.000 2.269 3 c HN 0.893 nan 8.230 nan 0.000 0.673 4 H N 1.711 120.800 119.070 0.032 0.000 2.473 4 H HA 0.219 4.775 4.556 0.001 0.000 0.327 4 H C -2.024 173.313 175.328 0.015 0.000 1.105 4 H CA -1.470 54.590 56.048 0.020 0.000 1.280 4 H CB 1.889 31.660 29.762 0.015 0.000 1.450 4 H HN -0.074 nan 8.280 nan 0.000 0.492 5 P HA -0.171 nan 4.420 nan 0.000 0.218 5 P C 1.446 178.851 177.300 0.175 0.000 1.146 5 P CA 1.299 64.408 63.100 0.016 0.000 0.813 5 P CB 0.246 31.878 31.700 -0.114 0.000 0.778 6 Q N -0.362 119.711 119.800 0.455 0.000 2.046 6 Q HA -0.163 4.179 4.340 0.003 0.000 0.200 6 Q C 1.332 177.390 176.000 0.095 0.000 0.975 6 Q CA 1.872 57.794 55.803 0.198 0.000 0.836 6 Q CB -0.450 28.316 28.738 0.046 0.000 0.896 6 Q HN 0.320 nan 8.270 nan 0.000 0.428 7 c N -0.450 118.210 118.600 0.101 0.000 2.507 7 c HA 0.521 5.093 4.570 0.003 0.000 0.301 7 c C 1.252 175.373 174.090 0.051 0.000 1.351 7 c CA -0.291 56.072 56.329 0.057 0.000 1.650 7 c CB -1.542 41.001 42.510 0.055 0.000 1.676 7 c HN 0.643 nan 8.230 nan 0.000 0.594 8 G N 0.478 109.306 108.800 0.047 0.000 2.272 8 G HA2 0.060 4.022 3.960 0.003 0.000 0.280 8 G HA3 0.060 4.022 3.960 0.003 0.000 0.280 8 G C 0.273 175.164 174.900 -0.015 0.000 1.067 8 G CA 0.176 45.280 45.100 0.007 0.000 0.902 8 G HN 1.674 nan 8.290 nan 0.000 0.500 9 A N -0.003 122.828 122.820 0.018 0.000 2.897 9 A HA 0.644 4.965 4.320 0.003 0.000 0.287 9 A C 1.536 179.074 177.584 -0.076 0.000 1.748 9 A CA 1.252 53.301 52.037 0.021 0.000 1.397 9 A CB -0.270 18.773 19.000 0.072 0.000 1.049 9 A HN 1.969 nan 8.150 nan 0.000 0.592 10 A N 1.901 124.566 122.820 -0.258 0.000 2.346 10 A HA 0.473 4.794 4.320 0.003 0.000 0.242 10 A C -0.093 177.211 177.584 -0.466 0.000 1.323 10 A CA 0.253 52.077 52.037 -0.356 0.000 0.940 10 A CB -0.419 18.330 19.000 -0.418 0.000 0.943 10 A HN 0.658 nan 8.150 nan 0.000 0.501 11 Y N -1.109 119.190 120.300 -0.001 0.000 2.662 11 Y HA 0.547 5.098 4.550 0.002 0.000 0.335 11 Y C 0.552 176.449 175.900 -0.006 0.000 1.066 11 Y CA -1.454 56.645 58.100 -0.002 0.000 1.116 11 Y CB 1.483 39.945 38.460 0.002 0.000 1.308 11 Y HN 0.115 nan 8.280 nan 0.000 0.502 12 S N -0.092 115.722 115.700 0.191 0.000 2.669 12 S HA 0.620 5.092 4.470 0.003 0.000 0.315 12 S C -0.707 173.933 174.600 0.066 0.000 1.106 12 S CA -0.746 57.509 58.200 0.090 0.000 1.107 12 S CB -0.210 63.026 63.200 0.060 0.000 0.990 12 S HN 0.612 nan 8.310 nan 0.000 0.471 13 c N 0.000 118.631 118.600 0.052 0.000 2.653 13 c HA 0.000 4.572 4.570 0.003 0.000 0.325 13 c CA 0.000 56.347 56.329 0.029 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