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 2seb_1_E DATA FIRST_RESID 1168 DATA SEQUENCE AYMRADAAAG GA 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 1168 A HA 0.000 nan 4.320 nan 0.000 0.244 1168 A C 0.000 177.642 177.584 0.097 0.000 1.274 1168 A CA 0.000 52.094 52.037 0.096 0.000 0.836 1168 A CB 0.000 19.017 19.000 0.029 0.000 0.831 1169 Y N 1.558 121.858 120.300 -0.000 0.000 2.457 1169 Y HA 0.604 5.154 4.550 -0.000 0.000 0.343 1169 Y C 0.137 176.037 175.900 -0.000 0.000 0.994 1169 Y CA -0.766 57.334 58.100 -0.000 0.000 1.031 1169 Y CB 2.124 40.584 38.460 -0.000 0.000 1.246 1169 Y HN 0.665 nan 8.280 nan 0.000 0.449 1170 M N 3.897 123.569 119.600 0.121 0.000 2.211 1170 M HA 0.350 4.830 4.480 0.000 0.000 0.356 1170 M C -0.360 176.009 176.300 0.115 0.000 1.216 1170 M CA 0.093 55.442 55.300 0.081 0.000 1.134 1170 M CB 0.804 33.423 32.600 0.032 0.000 1.564 1170 M HN 0.628 nan 8.290 nan 0.000 0.463 1171 R N 1.113 121.659 120.500 0.077 0.000 2.474 1171 R HA 0.724 5.064 4.340 0.000 0.000 0.295 1171 R C -0.447 175.878 176.300 0.042 0.000 0.980 1171 R CA -0.586 55.551 56.100 0.061 0.000 0.934 1171 R CB 1.543 31.868 30.300 0.042 0.000 1.101 1171 R HN 0.799 nan 8.270 nan 0.000 0.469 1172 A N 1.743 124.585 122.820 0.036 0.000 2.306 1172 A HA 0.222 4.542 4.320 0.000 0.000 0.314 1172 A C -0.793 176.801 177.584 0.018 0.000 1.164 1172 A CA -0.552 51.500 52.037 0.026 0.000 0.822 1172 A CB 0.942 19.957 19.000 0.026 0.000 1.130 1172 A HN 0.679 nan 8.150 nan 0.000 0.496 1173 D N 1.342 121.750 120.400 0.014 0.000 2.210 1173 D HA 0.526 5.166 4.640 0.000 0.000 0.249 1173 D C 0.413 176.718 176.300 0.008 0.000 1.078 1173 D CA 0.335 54.341 54.000 0.010 0.000 0.875 1173 D CB 1.384 42.189 40.800 0.009 0.000 1.175 1173 D HN 0.736 nan 8.370 nan 0.000 0.440 1174 A N 2.554 125.377 122.820 0.006 0.000 2.386 1174 A HA 0.565 4.885 4.320 0.000 0.000 0.248 1174 A C 0.007 177.594 177.584 0.005 0.000 1.082 1174 A CA -0.170 51.870 52.037 0.005 0.000 0.789 1174 A CB 0.328 19.330 19.000 0.003 0.000 1.025 1174 A HN 0.675 nan 8.150 nan 0.000 0.490 1175 A N 1.349 124.172 122.820 0.004 0.000 2.289 1175 A HA 0.609 4.929 4.320 0.000 0.000 0.298 1175 A C 0.657 178.243 177.584 0.003 0.000 1.208 1175 A CA 0.132 52.171 52.037 0.004 0.000 0.845 1175 A CB -0.042 18.961 19.000 0.004 0.000 1.125 1175 A HN 2.070 nan 8.150 nan 0.000 0.517 1176 A N 2.382 125.203 122.820 0.002 0.000 2.488 1176 A HA 0.524 4.844 4.320 0.000 0.000 0.249 1176 A C 0.853 178.438 177.584 0.002 0.000 1.083 1176 A CA 0.362 52.400 52.037 0.002 0.000 0.768 1176 A CB -0.111 18.890 19.000 0.002 0.000 1.017 1176 A HN 1.559 nan 8.150 nan 0.000 0.496 1177 G N 1.623 110.424 108.800 0.001 0.000 2.353 1177 G HA2 0.503 4.463 3.960 0.000 0.000 0.284 1177 G HA3 0.503 4.463 3.960 0.000 0.000 0.284 1177 G C 0.420 175.320 174.900 0.001 0.000 1.172 1177 G CA 0.227 45.327 45.100 0.001 0.000 0.854 1177 G HN 1.090 nan 8.290 nan 0.000 0.485 1178 G N -0.201 108.599 108.800 0.001 0.000 2.557 1178 G HA2 0.776 4.736 3.960 0.000 0.000 0.292 1178 G HA3 0.776 4.736 3.960 0.000 0.000 0.292 1178 G C -0.155 174.746 174.900 0.001 0.000 1.237 1178 G CA 0.237 45.337 45.100 0.001 0.000 0.978 1178 G HN 1.217 nan 8.290 nan 0.000 0.498 1179 A N 0.000 122.820 122.820 0.001 0.000 2.254 1179 A HA 0.000 4.320 4.320 0.000 0.000 0.244 1179 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1179 A CB 0.000 19.000 19.000 0.000 0.000 0.831 1179 A HN 0.000 nan 8.150 nan 0.000 0.486