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 1uya_1_A DATA FIRST_RESID 1 DATA SEQUENCE NDDcELcVNV AcTGcL 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 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1 N C 0.000 175.510 175.510 -0.000 0.000 1.280 1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 1 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 2 D N 0.574 120.974 120.400 -0.000 0.000 3.220 2 D HA 0.093 4.733 4.640 -0.000 0.000 0.309 2 D C -1.840 174.460 176.300 -0.000 0.000 1.276 2 D CA -0.213 53.787 54.000 -0.000 0.000 0.736 2 D CB 0.582 41.383 40.800 -0.000 0.000 1.304 2 D HN -0.022 8.348 8.370 -0.000 0.000 0.582 3 D N 0.130 120.530 120.400 -0.000 0.000 2.339 3 D HA -0.011 4.629 4.640 -0.000 0.000 0.245 3 D C 0.892 177.192 176.300 -0.000 0.000 1.115 3 D CA 0.013 54.013 54.000 -0.000 0.000 0.917 3 D CB 0.872 41.672 40.800 -0.000 0.000 1.192 3 D HN -0.339 8.031 8.370 -0.000 0.000 0.428 4 c N 0.121 118.721 118.600 -0.000 0.000 2.705 4 c HA 0.003 4.573 4.570 -0.000 0.000 0.365 4 c C 0.751 174.841 174.090 -0.000 0.000 1.353 4 c CA -0.391 55.938 56.329 -0.000 0.000 2.339 4 c CB 0.512 43.022 42.510 -0.000 0.000 2.576 4 c HN 0.304 8.534 8.230 -0.000 0.000 0.716 5 E N -0.539 119.661 120.200 -0.000 0.000 2.094 5 E HA 0.145 4.495 4.350 -0.000 0.000 0.193 5 E C -0.204 176.396 176.600 -0.000 0.000 0.950 5 E CA 0.977 57.377 56.400 -0.000 0.000 0.842 5 E CB 0.529 30.229 29.700 -0.000 0.000 0.816 5 E HN 0.420 8.780 8.360 -0.000 0.000 0.465 6 L N -0.168 121.055 121.223 -0.000 0.000 2.861 6 L HA 0.204 4.544 4.340 -0.000 0.000 0.290 6 L C -1.598 175.272 176.870 -0.000 0.000 1.346 6 L CA -0.608 54.232 54.840 -0.000 0.000 0.779 6 L CB 0.365 42.424 42.059 -0.000 0.000 1.143 6 L HN -0.442 7.788 8.230 -0.000 0.000 0.548 7 c N 0.071 118.671 118.600 -0.000 0.000 3.899 7 c HA -0.246 4.324 4.570 -0.000 0.000 0.297 7 c C 1.168 175.258 174.090 -0.000 0.000 1.371 7 c CA 0.571 56.900 56.329 -0.000 0.000 2.088 7 c CB -1.718 40.792 42.510 -0.000 0.000 1.346 7 c HN 0.452 8.682 8.230 -0.000 0.000 0.658 8 V N 0.701 120.615 119.914 -0.000 0.000 3.041 8 V HA -0.110 4.010 4.120 -0.000 0.000 0.260 8 V C 0.759 176.853 176.094 -0.000 0.000 1.105 8 V CA 2.141 64.441 62.300 -0.000 0.000 1.125 8 V CB 0.064 31.887 31.823 -0.000 0.000 0.730 8 V HN 0.165 8.355 8.190 -0.000 0.000 0.479 9 N N -2.461 116.239 118.700 -0.000 0.000 3.633 9 N HA 0.146 4.886 4.740 -0.000 0.000 0.344 9 N C -0.912 174.598 175.510 -0.000 0.000 1.627 9 N CA -0.319 52.731 53.050 -0.000 0.000 0.754 9 N CB 1.161 39.648 38.487 -0.000 0.000 2.450 9 N HN -0.724 7.613 8.380 -0.000 0.043 0.592 10 V N -0.124 119.790 119.914 -0.000 0.000 3.170 10 V HA 0.075 4.195 4.120 -0.000 0.000 0.354 10 V C -0.596 175.498 176.094 -0.000 0.000 1.350 10 V CA 0.597 62.897 62.300 -0.000 0.000 1.244 10 V CB -0.475 31.348 31.823 -0.000 0.000 1.222 10 V HN 0.155 8.345 8.190 -0.000 0.000 0.478 11 A N -0.479 122.341 122.820 -0.000 0.000 2.676 11 A HA 0.090 4.410 4.320 -0.000 0.000 0.297 11 A C -0.897 176.687 177.584 -0.000 0.000 1.132 11 A CA -0.682 51.355 52.037 -0.000 0.000 0.972 11 A CB -0.283 18.717 19.000 -0.000 0.000 1.197 11 A HN -0.217 7.836 8.150 -0.000 0.097 0.524 12 c N 0.426 119.026 118.600 -0.000 0.000 2.667 12 c HA 0.181 4.751 4.570 -0.000 0.000 0.323 12 c C 0.026 174.116 174.090 -0.000 0.000 1.214 12 c CA -0.985 55.344 56.329 -0.000 0.000 1.721 12 c CB 2.858 45.368 42.510 -0.000 0.000 2.275 12 c HN -0.158 8.008 8.230 -0.000 0.065 0.491 13 T N 2.136 116.690 114.554 -0.000 0.000 3.268 13 T HA 0.114 4.464 4.350 -0.000 0.000 0.244 13 T C 0.321 175.021 174.700 -0.000 0.000 0.915 13 T CA -0.243 61.857 62.100 -0.000 0.000 0.935 13 T CB -1.257 67.611 68.868 -0.000 0.000 1.110 13 T HN 0.414 8.654 8.240 -0.000 0.000 0.573 14 G N -1.211 107.589 108.800 -0.000 0.000 5.129 14 G HA2 0.033 3.993 3.960 -0.000 0.000 0.253 14 G HA3 0.033 3.993 3.960 -0.000 0.000 0.253 14 G C -1.143 173.757 174.900 -0.000 0.000 0.912 14 G CA 0.833 45.933 45.100 -0.000 0.000 0.729 14 G HN 0.028 8.230 8.290 -0.000 0.088 0.373 15 c N -0.402 118.198 118.600 -0.000 0.000 2.667 15 c HA 0.285 4.855 4.570 -0.000 0.000 0.261 15 c C -1.515 172.575 174.090 -0.000 0.000 1.590 15 c CA -0.346 55.983 56.329 -0.000 0.000 1.668 15 c CB -1.212 41.298 42.510 -0.000 0.000 2.962 15 c HN 0.198 8.428 8.230 -0.000 0.000 0.525 16 L N 0.000 121.223 121.223 -0.000 0.000 2.949 16 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 16 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 16 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 16 L HN 0.000 8.230 8.230 -0.000 0.000 0.502