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_S 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 2 c N -0.475 118.109 118.600 -0.026 0.000 2.369 2 c HA -0.204 4.365 4.570 -0.001 0.000 0.273 2 c C 2.774 176.840 174.090 -0.039 0.000 1.172 2 c CA 2.108 58.414 56.329 -0.040 0.000 1.791 2 c CB -1.254 41.212 42.510 -0.072 0.000 2.086 2 c HN 0.691 nan 8.230 nan 0.000 0.459 3 c N 0.810 119.387 118.600 -0.038 0.000 2.576 3 c HA 0.144 4.713 4.570 -0.001 0.000 0.267 3 c C 2.436 176.519 174.090 -0.011 0.000 1.364 3 c CA 0.973 57.282 56.329 -0.033 0.000 1.723 3 c CB -1.354 41.134 42.510 -0.037 0.000 1.778 3 c HN 0.782 nan 8.230 nan 0.000 0.572 4 S N -0.800 114.897 115.700 -0.005 0.000 2.523 4 S HA 0.043 4.512 4.470 -0.001 0.000 0.217 4 S C 0.072 174.680 174.600 0.014 0.000 0.996 4 S CA -0.008 58.195 58.200 0.005 0.000 0.921 4 S CB 0.045 63.247 63.200 0.003 0.000 0.829 4 S HN 0.626 nan 8.310 nan 0.000 0.495 5 D N 2.814 123.225 120.400 0.017 0.000 2.313 5 D HA 0.218 4.858 4.640 -0.001 0.000 0.239 5 D C -1.743 174.590 176.300 0.054 0.000 1.142 5 D CA -2.167 51.852 54.000 0.031 0.000 0.847 5 D CB 1.704 42.521 40.800 0.027 0.000 1.082 5 D HN -0.026 nan 8.370 nan 0.000 0.480 6 P HA -0.136 nan 4.420 nan 0.000 0.218 6 P C 0.886 178.263 177.300 0.128 0.000 1.146 6 P CA 0.916 64.064 63.100 0.080 0.000 0.813 6 P CB 0.375 32.108 31.700 0.055 0.000 0.778 7 R N -1.481 119.092 120.500 0.123 0.000 2.193 7 R HA 0.031 4.370 4.340 -0.001 0.000 0.213 7 R C 2.405 178.889 176.300 0.307 0.000 1.055 7 R CA 0.812 57.015 56.100 0.173 0.000 0.995 7 R CB -0.830 29.538 30.300 0.114 0.000 0.893 7 R HN 0.258 nan 8.270 nan 0.000 0.459 8 c N -0.456 118.259 118.600 0.192 0.000 2.689 8 c HA 0.356 4.925 4.570 -0.001 0.000 0.336 8 c C 2.716 176.731 174.090 -0.125 0.000 1.304 8 c CA 0.320 56.688 56.329 0.065 0.000 1.860 8 c CB -0.332 42.176 42.510 -0.003 0.000 2.405 8 c HN 0.543 nan 8.230 nan 0.000 0.557 9 A N 2.022 124.848 122.820 0.011 0.000 1.997 9 A HA -0.238 4.081 4.320 -0.001 0.000 0.221 9 A C 2.057 179.615 177.584 -0.043 0.000 1.172 9 A CA 1.898 53.924 52.037 -0.019 0.000 0.645 9 A CB -1.131 17.900 19.000 0.050 0.000 0.813 9 A HN 0.941 nan 8.150 nan 0.000 0.454 10 W N 0.031 121.331 121.300 -0.000 0.000 2.424 10 W HA -0.117 4.543 4.660 -0.000 0.000 0.264 10 W C 1.379 177.898 176.519 -0.000 0.000 1.229 10 W CA 0.950 58.295 57.345 -0.000 0.000 1.208 10 W CB -0.742 28.718 29.460 -0.000 0.000 1.127 10 W HN 0.310 nan 8.180 nan 0.000 0.588 11 R N 0.252 120.116 120.500 -1.059 0.000 2.240 11 R HA 0.046 4.385 4.340 -0.001 0.000 0.203 11 R C 1.381 177.455 176.300 -0.376 0.000 1.011 11 R CA 0.659 56.233 56.100 -0.877 0.000 1.007 11 R CB -0.358 29.353 30.300 -0.982 0.000 0.911 11 R HN -0.011 nan 8.270 nan 0.000 0.468 12 c N 0.000 118.448 118.600 -0.253 0.000 2.653 12 c HA 0.000 4.569 4.570 -0.001 0.000 0.325 12 c CA 0.000 56.249 56.329 -0.134 0.000 1.963 12 c CB 0.000 42.455 42.510 -0.092 0.000 2.134 12 c HN 0.000 nan 8.230 nan 0.000 0.568