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 3hsv_1_M DATA FIRST_RESID 171 DATA SEQUENCE DSTTEGTPAD G 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 171 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 171 D C 0.000 176.300 176.300 -0.000 0.000 2.045 171 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 171 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 172 S N 0.089 115.789 115.700 -0.000 0.000 2.570 172 S HA 0.593 5.063 4.470 -0.000 0.000 0.286 172 S C 0.691 175.291 174.600 -0.000 0.000 1.099 172 S CA 0.088 58.288 58.200 -0.000 0.000 0.913 172 S CB 1.433 64.633 63.200 -0.000 0.000 1.085 172 S HN 0.565 8.875 8.310 -0.000 0.000 0.480 173 T N -0.224 114.330 114.554 -0.000 0.000 3.107 173 T HA 0.239 4.589 4.350 -0.000 0.000 0.249 173 T C 0.697 175.397 174.700 -0.000 0.000 1.096 173 T CA 0.578 62.678 62.100 -0.000 0.000 1.012 173 T CB -0.583 68.285 68.868 -0.000 0.000 0.977 173 T HN 0.750 8.990 8.240 -0.000 0.000 0.527 174 T N -2.576 111.978 114.554 -0.000 0.000 2.906 174 T HA 0.836 5.186 4.350 -0.000 0.000 0.295 174 T C -0.637 174.063 174.700 -0.000 0.000 1.075 174 T CA -0.097 62.003 62.100 -0.000 0.000 1.005 174 T CB 2.057 70.925 68.868 -0.000 0.000 1.136 174 T HN 0.504 8.744 8.240 -0.000 0.000 0.498 175 E N -0.620 119.580 120.200 -0.000 0.000 2.447 175 E HA 0.870 5.220 4.350 -0.000 0.000 0.258 175 E C 0.655 177.255 176.600 -0.000 0.000 0.916 175 E CA -0.515 55.885 56.400 -0.000 0.000 0.846 175 E CB 0.408 30.108 29.700 -0.000 0.000 1.517 175 E HN 2.349 10.709 8.360 -0.000 0.000 0.418 176 G N -0.772 108.028 108.800 -0.000 0.000 2.562 176 G HA2 0.131 4.091 3.960 -0.000 0.000 0.250 176 G HA3 0.131 4.091 3.960 -0.000 0.000 0.250 176 G C 0.497 175.397 174.900 -0.000 0.000 1.269 176 G CA 0.928 46.028 45.100 -0.000 0.000 0.919 176 G HN 1.960 10.250 8.290 -0.000 0.000 0.574 177 T N 0.216 114.770 114.554 -0.000 0.000 2.893 177 T HA 0.647 4.997 4.350 -0.000 0.000 0.324 177 T C -1.984 172.716 174.700 -0.000 0.000 1.082 177 T CA -0.625 61.475 62.100 -0.000 0.000 0.983 177 T CB 1.572 70.441 68.868 -0.000 0.000 1.005 177 T HN 0.754 8.994 8.240 -0.000 0.000 0.475 178 P HA 0.449 4.869 4.420 -0.000 0.000 0.271 178 P C 0.025 177.325 177.300 -0.000 0.000 1.216 178 P CA -0.412 62.688 63.100 -0.000 0.000 0.771 178 P CB 0.459 32.159 31.700 -0.000 0.000 0.864 179 A N 2.985 125.805 122.820 -0.000 0.000 2.366 179 A HA 0.442 4.762 4.320 -0.000 0.000 0.249 179 A C 0.212 177.796 177.584 -0.000 0.000 1.084 179 A CA -0.274 51.763 52.037 -0.000 0.000 0.794 179 A CB -0.066 18.934 19.000 -0.000 0.000 1.034 179 A HN 0.739 8.889 8.150 -0.000 0.000 0.491 180 D N -1.376 119.024 120.400 -0.000 0.000 2.477 180 D HA 0.769 5.409 4.640 -0.000 0.000 0.234 180 D C -0.124 176.176 176.300 -0.000 0.000 1.048 180 D CA -0.043 53.957 54.000 -0.000 0.000 0.959 180 D CB 1.755 42.555 40.800 -0.000 0.000 1.408 180 D HN 0.952 9.322 8.370 -0.000 0.000 0.496 181 G N 0.000 108.800 108.800 -0.000 0.000 0.000 181 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 181 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 181 G CA 0.000 45.100 45.100 -0.000 0.000 0.000 181 G HN 0.000 8.290 8.290 -0.000 0.000 0.000