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 2c9t_1_M DATA FIRST_RESID 1 DATA SEQUENCE GccSDPRcAW Rc 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.887 174.900 -0.022 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 c N 0.652 119.230 118.600 -0.036 0.000 2.398 2 c HA -0.066 4.504 4.570 -0.000 0.000 0.276 2 c C 2.859 176.914 174.090 -0.057 0.000 1.222 2 c CA 2.249 58.546 56.329 -0.054 0.000 1.746 2 c CB -1.457 41.001 42.510 -0.087 0.000 2.039 2 c HN 0.580 nan 8.230 nan 0.000 0.470 3 c N 1.157 119.725 118.600 -0.054 0.000 2.539 3 c HA 0.109 4.679 4.570 -0.000 0.000 0.271 3 c C 2.527 176.605 174.090 -0.020 0.000 1.412 3 c CA 0.956 57.258 56.329 -0.045 0.000 1.729 3 c CB -1.689 40.794 42.510 -0.044 0.000 1.739 3 c HN 0.765 nan 8.230 nan 0.000 0.570 4 S N -0.783 114.909 115.700 -0.013 0.000 2.512 4 S HA 0.035 4.505 4.470 -0.000 0.000 0.216 4 S C 0.176 174.780 174.600 0.008 0.000 1.006 4 S CA 0.048 58.247 58.200 -0.001 0.000 0.915 4 S CB 0.003 63.202 63.200 -0.002 0.000 0.824 4 S HN 0.616 nan 8.310 nan 0.000 0.497 5 D N 2.760 123.164 120.400 0.007 0.000 2.313 5 D HA 0.214 4.854 4.640 -0.000 0.000 0.239 5 D C -1.669 174.660 176.300 0.048 0.000 1.142 5 D CA -2.191 51.822 54.000 0.022 0.000 0.847 5 D CB 1.608 42.418 40.800 0.017 0.000 1.082 5 D HN 0.004 nan 8.370 nan 0.000 0.480 6 P HA -0.136 nan 4.420 nan 0.000 0.219 6 P C 0.856 178.243 177.300 0.145 0.000 1.146 6 P CA 0.840 63.992 63.100 0.087 0.000 0.808 6 P CB 0.365 32.101 31.700 0.061 0.000 0.779 7 R N -1.628 118.952 120.500 0.134 0.000 2.276 7 R HA 0.052 4.392 4.340 -0.000 0.000 0.203 7 R C 2.182 178.673 176.300 0.319 0.000 1.017 7 R CA 0.631 56.848 56.100 0.194 0.000 1.010 7 R CB -0.550 29.825 30.300 0.125 0.000 0.900 7 R HN 0.269 nan 8.270 nan 0.000 0.469 8 c N -1.249 117.453 118.600 0.169 0.000 3.294 8 c HA 0.386 4.956 4.570 -0.000 0.000 0.441 8 c C 2.542 176.471 174.090 -0.268 0.000 1.364 8 c CA 0.232 56.531 56.329 -0.050 0.000 2.059 8 c CB -0.025 42.448 42.510 -0.062 0.000 2.925 8 c HN 0.507 nan 8.230 nan 0.000 0.633 9 A N 1.987 124.778 122.820 -0.048 0.000 2.032 9 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 9 A C 2.024 179.560 177.584 -0.080 0.000 1.165 9 A CA 1.787 53.791 52.037 -0.056 0.000 0.645 9 A CB -1.050 17.969 19.000 0.031 0.000 0.807 9 A HN 0.938 nan 8.150 nan 0.000 0.453 10 W N 0.232 121.532 121.300 -0.000 0.000 2.424 10 W HA -0.132 4.528 4.660 -0.000 0.000 0.264 10 W C 1.351 177.870 176.519 -0.000 0.000 1.229 10 W CA 0.891 58.236 57.345 -0.000 0.000 1.208 10 W CB -0.735 28.725 29.460 -0.000 0.000 1.127 10 W HN 0.330 nan 8.180 nan 0.000 0.588 11 R N 0.306 120.272 120.500 -0.890 0.000 2.236 11 R HA 0.041 4.381 4.340 -0.000 0.000 0.208 11 R C 1.184 177.303 176.300 -0.302 0.000 1.036 11 R CA 0.669 56.348 56.100 -0.701 0.000 1.001 11 R CB -0.339 29.478 30.300 -0.806 0.000 0.896 11 R HN 0.021 nan 8.270 nan 0.000 0.464 12 c N 0.000 118.472 118.600 -0.214 0.000 2.653 12 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 12 c CA 0.000 56.261 56.329 -0.113 0.000 1.963 12 c CB 0.000 42.457 42.510 -0.089 0.000 2.134 12 c HN 0.000 nan 8.230 nan 0.000 0.568