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 1ull_1_B DATA FIRST_RESID 1 DATA SEQUENCE TRQARRNRRR RWRERQR 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 T HA 0.000 4.355 4.350 0.008 0.000 0.228 1 T C 0.000 174.706 174.700 0.010 0.000 1.109 1 T CA 0.000 62.105 62.100 0.009 0.000 1.349 1 T CB 0.000 68.872 68.868 0.007 0.000 0.612 2 R N 1.049 121.555 120.500 0.010 0.000 2.148 2 R HA -0.115 4.233 4.340 0.013 0.000 0.223 2 R C 0.973 177.280 176.300 0.012 0.000 1.088 2 R CA 2.013 58.120 56.100 0.011 0.000 0.985 2 R CB 0.202 30.507 30.300 0.009 0.000 0.880 2 R HN 0.406 8.681 8.270 0.008 0.000 0.451 3 Q N -1.243 118.563 119.800 0.010 0.000 2.561 3 Q HA -0.242 4.103 4.340 0.008 0.000 0.217 3 Q C 0.313 176.320 176.000 0.011 0.000 0.980 3 Q CA 2.104 57.912 55.803 0.008 0.000 0.927 3 Q CB -0.927 27.814 28.738 0.005 0.000 0.980 3 Q HN 0.122 8.375 8.270 0.008 0.022 0.525 4 A N -0.607 122.222 122.820 0.016 0.000 1.850 4 A HA -0.176 4.157 4.320 0.021 0.000 0.212 4 A C 1.488 179.091 177.584 0.032 0.000 1.208 4 A CA 2.371 54.422 52.037 0.023 0.000 0.609 4 A CB 0.042 19.057 19.000 0.025 0.000 0.860 4 A HN -0.451 7.626 8.150 0.015 0.082 0.448 5 R N -0.780 119.740 120.500 0.032 0.000 2.103 5 R HA -0.351 4.021 4.340 0.053 0.000 0.242 5 R C 2.186 178.506 176.300 0.033 0.000 1.142 5 R CA 3.562 59.685 56.100 0.039 0.000 0.960 5 R CB -0.210 30.110 30.300 0.033 0.000 0.858 5 R HN -0.443 7.843 8.270 0.026 0.000 0.439 6 R N -3.255 117.257 120.500 0.020 0.000 2.362 6 R HA -0.237 4.110 4.340 0.013 0.000 0.204 6 R C -0.249 176.053 176.300 0.004 0.000 1.088 6 R CA 1.892 57.999 56.100 0.011 0.000 1.121 6 R CB -0.640 29.664 30.300 0.007 0.000 0.954 6 R HN -0.384 7.897 8.270 0.018 0.000 0.478 7 N N -3.029 115.675 118.700 0.008 0.000 2.209 7 N HA 0.115 4.842 4.740 -0.022 0.000 0.249 7 N C 0.575 176.084 175.510 -0.002 0.000 1.146 7 N CA 1.226 54.272 53.050 -0.006 0.000 0.800 7 N CB 2.586 41.070 38.487 -0.005 0.000 1.521 7 N HN -0.287 7.897 8.380 0.021 0.209 0.498 8 R N 1.654 122.181 120.500 0.045 0.000 2.046 8 R HA -0.089 4.323 4.340 0.120 0.000 0.223 8 R C 1.476 177.874 176.300 0.163 0.000 1.179 8 R CA 3.285 59.456 56.100 0.117 0.000 0.952 8 R CB 0.362 30.741 30.300 0.132 0.000 0.843 8 R HN 0.629 8.806 8.270 0.047 0.121 0.439 9 R N -0.795 119.787 120.500 0.137 0.000 2.091 9 R HA -0.334 4.136 4.340 0.216 0.000 0.238 9 R C 2.484 178.835 176.300 0.084 0.000 1.136 9 R CA 3.203 59.385 56.100 0.137 0.000 0.959 9 R CB -0.536 29.816 30.300 0.087 0.000 0.856 9 R HN -0.457 7.874 8.270 0.102 0.000 0.437 10 R N -2.133 118.386 120.500 0.031 0.000 2.096 10 R HA -0.323 4.019 4.340 0.003 0.000 0.240 10 R C 2.083 178.347 176.300 -0.060 0.000 1.139 10 R CA 3.806 59.902 56.100 -0.008 0.000 0.952 10 R CB -0.292 29.998 30.300 -0.016 0.000 0.854 10 R HN -0.263 8.027 8.270 0.034 0.000 0.436 11 R N -1.120 119.300 120.500 -0.133 0.000 2.090 11 R HA -0.261 3.938 4.340 -0.236 0.000 0.228 11 R C 2.838 178.844 176.300 -0.489 0.000 1.110 11 R CA 3.169 59.084 56.100 -0.308 0.000 0.973 11 R CB -0.219 29.861 30.300 -0.367 0.000 0.869 11 R HN -0.655 7.555 8.270 -0.099 0.000 0.440 12 W N -2.631 118.669 121.300 -0.000 0.000 2.476 12 W HA -0.162 4.498 4.660 -0.000 0.000 0.281 12 W C 2.013 178.532 176.519 -0.000 0.000 1.230 12 W CA 2.788 60.133 57.345 -0.000 0.000 1.287 12 W CB 0.063 29.523 29.460 -0.000 0.000 1.108 12 W HN -0.413 7.670 8.180 -0.161 0.000 0.567 13 R N -0.262 120.301 120.500 0.104 0.000 2.052 13 R HA -0.145 4.254 4.340 0.098 0.000 0.224 13 R C 1.981 178.294 176.300 0.022 0.000 1.149 13 R CA 2.978 59.121 56.100 0.072 0.000 0.962 13 R CB 0.414 30.753 30.300 0.065 0.000 0.856 13 R HN 0.295 8.614 8.270 0.081 0.000 0.433 14 E N -1.434 118.757 120.200 -0.014 0.000 2.169 14 E HA -0.367 3.974 4.350 -0.014 0.000 0.202 14 E C 2.554 179.139 176.600 -0.025 0.000 1.016 14 E CA 2.765 59.149 56.400 -0.027 0.000 0.817 14 E CB -0.911 28.762 29.700 -0.046 0.000 0.736 14 E HN 0.103 8.447 8.360 -0.027 0.000 0.462 15 R N -1.211 119.267 120.500 -0.037 0.000 2.174 15 R HA -0.329 3.989 4.340 -0.038 0.000 0.253 15 R C 2.183 178.487 176.300 0.007 0.000 1.165 15 R CA 2.535 58.621 56.100 -0.022 0.000 0.984 15 R CB -0.125 30.167 30.300 -0.013 0.000 0.873 15 R HN -0.227 7.987 8.270 -0.059 0.021 0.456 16 Q N -2.972 116.839 119.800 0.019 0.000 2.163 16 Q HA -0.098 4.257 4.340 0.025 0.000 0.198 16 Q C 0.455 176.462 176.000 0.012 0.000 0.954 16 Q CA 0.845 56.661 55.803 0.023 0.000 0.851 16 Q CB 0.395 29.153 28.738 0.034 0.000 0.928 16 Q HN -0.096 8.028 8.270 0.020 0.158 0.459 17 R N 0.000 120.504 120.500 0.006 0.000 0.000 17 R HA 0.000 4.343 4.340 0.005 0.000 0.000 17 R CA 0.000 56.101 56.100 0.002 0.000 0.000 17 R CB 0.000 30.299 30.300 -0.002 0.000 0.000 17 R HN 0.000 8.173 8.270 0.005 0.100 0.000