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 1e76_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSNPRcAW 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 -0.001 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 c N -0.108 118.490 118.600 -0.004 0.000 3.060 2 c HA 0.433 4.994 4.570 -0.015 0.000 0.548 2 c C 1.389 175.474 174.090 -0.009 0.000 1.317 2 c CA 0.422 56.744 56.329 -0.010 0.000 2.592 2 c CB 0.625 43.128 42.510 -0.012 0.000 3.519 2 c HN 0.444 8.675 8.230 0.001 0.000 0.524 3 c N 2.726 121.327 118.600 0.002 0.000 2.409 3 c HA -0.212 4.362 4.570 0.006 0.000 0.284 3 c C 1.032 175.124 174.090 0.002 0.000 1.354 3 c CA 1.391 57.725 56.329 0.007 0.000 1.787 3 c CB -1.118 41.403 42.510 0.019 0.000 1.900 3 c HN -0.257 7.977 8.230 0.007 0.000 0.520 4 S N -0.569 115.131 115.700 -0.001 0.000 2.584 4 S HA -0.243 4.227 4.470 -0.000 0.000 0.240 4 S C -0.134 174.462 174.600 -0.008 0.000 0.975 4 S CA 1.635 59.834 58.200 -0.003 0.000 0.949 4 S CB -0.293 62.905 63.200 -0.003 0.000 0.761 4 S HN 0.099 8.376 8.310 -0.000 0.033 0.536 5 N N 0.361 119.054 118.700 -0.013 0.000 2.295 5 N HA 0.381 5.110 4.740 -0.017 0.000 0.293 5 N C -2.297 173.197 175.510 -0.026 0.000 1.040 5 N CA -2.687 50.350 53.050 -0.021 0.000 0.840 5 N CB 2.098 40.569 38.487 -0.027 0.000 1.468 5 N HN -0.489 7.681 8.380 -0.013 0.203 0.478 6 P HA 0.108 4.518 4.420 -0.017 0.000 0.252 6 P C -0.668 176.602 177.300 -0.050 0.000 1.265 6 P CA 0.565 63.650 63.100 -0.025 0.000 0.775 6 P CB 0.050 31.741 31.700 -0.016 0.000 1.128 7 R N -2.551 117.905 120.500 -0.072 0.000 2.359 7 R HA 0.061 4.319 4.340 -0.136 0.000 0.231 7 R C -0.135 176.061 176.300 -0.172 0.000 0.913 7 R CA 0.529 56.555 56.100 -0.123 0.000 1.075 7 R CB 0.275 30.510 30.300 -0.108 0.000 1.087 7 R HN -0.765 7.313 8.270 -0.059 0.157 0.515 8 c N -1.162 117.368 118.600 -0.117 0.000 3.101 8 c HA 0.241 4.713 4.570 -0.163 0.000 0.253 8 c C 0.339 174.419 174.090 -0.017 0.000 1.754 8 c CA -1.482 54.790 56.329 -0.095 0.000 1.756 8 c CB -0.740 41.739 42.510 -0.053 0.000 3.227 8 c HN -0.333 7.781 8.230 -0.073 0.072 0.483 9 A N 2.772 125.592 122.820 -0.000 0.000 1.917 9 A HA -0.250 4.120 4.320 0.082 0.000 0.219 9 A C 0.992 178.722 177.584 0.242 0.000 1.182 9 A CA 2.784 54.891 52.037 0.117 0.000 0.633 9 A CB -0.807 18.283 19.000 0.150 0.000 0.819 9 A HN 0.394 8.505 8.150 -0.066 0.000 0.448 10 W N -2.918 118.382 121.300 -0.000 0.000 2.363 10 W HA -0.167 4.493 4.660 -0.000 0.000 0.296 10 W C 0.345 176.864 176.519 -0.000 0.000 1.212 10 W CA 0.177 57.522 57.345 -0.000 0.000 1.260 10 W CB 0.004 29.464 29.460 -0.000 0.000 1.131 10 W HN -0.126 8.210 8.180 0.276 0.010 0.530 11 R N -6.657 113.976 120.500 0.223 0.000 2.739 11 R HA 0.111 4.514 4.340 0.106 0.000 0.266 11 R C -2.533 173.816 176.300 0.082 0.000 1.044 11 R CA -0.347 55.833 56.100 0.133 0.000 0.885 11 R CB 0.710 31.096 30.300 0.143 0.000 1.260 11 R HN -0.725 7.660 8.270 0.192 0.000 0.477 12 c N 0.000 118.633 118.600 0.056 0.000 2.653 12 c HA 0.000 4.587 4.570 0.029 0.000 0.325 12 c CA 0.000 56.350 56.329 0.035 0.000 1.963 12 c CB 0.000 42.528 42.510 0.031 0.000 2.134 12 c HN 0.000 8.263 8.230 0.055 0.000 0.568