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 2ifi_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSDARcAW 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 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 2 c N 2.675 121.281 118.600 0.010 0.000 2.319 2 c HA 0.539 5.221 4.570 0.012 -0.105 0.335 2 c C -0.158 173.959 174.090 0.045 0.000 1.274 2 c CA -1.191 55.154 56.329 0.027 0.000 1.806 2 c CB -0.672 41.866 42.510 0.046 0.000 2.329 2 c HN 0.093 8.331 8.230 0.013 0.000 0.524 3 c N 3.317 121.951 118.600 0.057 0.000 4.380 3 c HA 0.499 5.102 4.570 0.055 0.000 0.230 3 c C -1.334 172.805 174.090 0.082 0.000 4.272 3 c CA -1.351 55.012 56.329 0.057 0.000 1.705 3 c CB 0.020 42.551 42.510 0.035 0.000 4.970 3 c HN 0.848 9.113 8.230 0.059 0.000 0.486 4 S N 2.162 117.903 115.700 0.068 0.000 2.488 4 S HA 0.056 4.569 4.470 0.072 0.000 0.278 4 S C 0.705 175.375 174.600 0.117 0.000 1.259 4 S CA 0.937 59.183 58.200 0.076 0.000 1.061 4 S CB 0.928 64.158 63.200 0.050 0.000 0.910 4 S HN -0.112 8.228 8.310 0.050 0.000 0.491 5 D N 6.140 126.626 120.400 0.143 0.000 2.149 5 D HA -0.317 4.577 4.640 0.423 0.000 0.198 5 D C 1.384 177.826 176.300 0.237 0.000 0.990 5 D CA 2.850 56.994 54.000 0.240 0.000 0.839 5 D CB 0.230 41.091 40.800 0.102 0.000 0.948 5 D HN 0.440 8.869 8.370 0.099 0.000 0.460 6 A N -2.510 120.388 122.820 0.130 0.000 2.121 6 A HA -0.110 4.285 4.320 0.125 0.000 0.218 6 A C 0.867 178.507 177.584 0.092 0.000 1.154 6 A CA 1.731 53.832 52.037 0.107 0.000 0.679 6 A CB -0.240 18.797 19.000 0.062 0.000 0.795 6 A HN 0.029 8.235 8.150 0.094 0.000 0.458 7 R N -4.273 116.276 120.500 0.081 0.000 2.789 7 R HA 0.297 4.662 4.340 0.041 0.000 0.166 7 R C 0.506 176.826 176.300 0.033 0.000 0.957 7 R CA -0.185 55.944 56.100 0.048 0.000 1.084 7 R CB 1.008 31.328 30.300 0.033 0.000 1.312 7 R HN -0.339 7.940 8.270 0.094 0.048 0.546 8 c N 2.135 120.757 118.600 0.037 0.000 2.700 8 c HA 0.045 4.609 4.570 -0.010 0.000 0.397 8 c C -1.038 173.061 174.090 0.015 0.000 1.301 8 c CA -1.087 55.252 56.329 0.017 0.000 2.219 8 c CB 0.860 43.387 42.510 0.028 0.000 2.699 8 c HN -0.191 8.071 8.230 0.053 0.000 0.669 9 A N 1.808 124.591 122.820 -0.061 0.000 2.332 9 A HA 0.031 4.146 4.320 -0.342 0.000 0.258 9 A C -0.132 177.440 177.584 -0.021 0.000 1.087 9 A CA 0.039 51.964 52.037 -0.186 0.000 0.802 9 A CB 1.464 20.309 19.000 -0.257 0.000 1.042 9 A HN 0.510 8.624 8.150 -0.059 0.000 0.489 10 W N -0.070 121.230 121.300 -0.000 0.000 2.762 10 W HA 0.125 4.785 4.660 -0.000 0.000 0.265 10 W C -0.693 175.826 176.519 -0.000 0.000 1.263 10 W CA -0.316 57.029 57.345 -0.000 0.000 1.411 10 W CB 0.150 29.610 29.460 -0.000 0.000 1.065 10 W HN 0.106 7.799 8.180 -0.812 0.000 0.609 11 R N 1.735 122.057 120.500 -0.296 0.000 2.316 11 R HA 0.090 4.448 4.340 0.029 0.000 0.314 11 R C -0.434 175.814 176.300 -0.086 0.000 1.069 11 R CA -0.020 56.001 56.100 -0.132 0.000 0.959 11 R CB -0.575 29.587 30.300 -0.231 0.000 0.987 11 R HN -0.432 7.357 8.270 -0.801 0.000 0.446 12 c N 0.000 118.588 118.600 -0.020 0.000 2.653 12 c HA 0.000 4.549 4.570 -0.036 0.000 0.325 12 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 12 c CB 0.000 42.510 42.510 -0.001 0.000 2.134 12 c HN 0.000 8.237 8.230 0.012 0.000 0.568