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 3d9o_1_Z DATA FIRST_RESID -1 DATA SEQUENCE PSYSPTSPS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 -1 P C 0.000 177.320 177.300 0.033 0.000 1.155 -1 P CA 0.000 63.111 63.100 0.018 0.000 0.800 -1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 0 S N 0.804 116.524 115.700 0.034 0.000 2.603 0 S HA 0.284 4.753 4.470 -0.002 0.000 0.268 0 S C -0.214 174.435 174.600 0.082 0.000 1.317 0 S CA -0.415 57.822 58.200 0.062 0.000 1.012 0 S CB 0.494 63.724 63.200 0.050 0.000 0.926 0 S HN 0.502 nan 8.310 nan 0.000 0.539 1 Y N 2.021 122.321 120.300 -0.000 0.000 2.526 1 Y HA 0.267 4.817 4.550 -0.000 0.000 0.330 1 Y C 0.434 176.334 175.900 -0.000 0.000 1.156 1 Y CA 0.378 58.478 58.100 -0.000 0.000 1.419 1 Y CB 0.414 38.874 38.460 -0.000 0.000 1.250 1 Y HN 0.531 nan 8.280 nan 0.000 0.540 2 S N 7.498 122.824 115.700 -0.623 0.000 2.473 2 S HA 0.419 4.888 4.470 -0.002 0.000 0.307 2 S C -1.887 172.246 174.600 -0.778 0.000 1.094 2 S CA -1.796 56.118 58.200 -0.477 0.000 1.070 2 S CB 1.363 64.407 63.200 -0.260 0.000 1.019 2 S HN 0.651 nan 8.310 nan 0.000 0.480 3 P HA 0.017 nan 4.420 nan 0.000 0.242 3 P C 1.055 178.268 177.300 -0.145 0.000 1.197 3 P CA 0.686 63.676 63.100 -0.183 0.000 0.765 3 P CB -0.391 31.316 31.700 0.012 0.000 0.936 4 T N -5.078 109.374 114.554 -0.170 0.000 3.067 4 T HA 0.114 4.463 4.350 -0.002 0.000 0.257 4 T C 1.075 175.702 174.700 -0.121 0.000 1.105 4 T CA -0.015 62.018 62.100 -0.111 0.000 1.104 4 T CB -0.553 68.264 68.868 -0.085 0.000 0.925 4 T HN -0.107 nan 8.240 nan 0.000 0.498 5 S N 3.444 119.026 115.700 -0.196 0.000 2.528 5 S HA 0.422 4.891 4.470 -0.002 0.000 0.277 5 S C -2.094 172.451 174.600 -0.092 0.000 1.297 5 S CA -0.974 57.133 58.200 -0.155 0.000 1.052 5 S CB 0.461 63.534 63.200 -0.212 0.000 0.917 5 S HN 0.359 nan 8.310 nan 0.000 0.492 6 P HA 0.156 nan 4.420 nan 0.000 0.268 6 P C -0.172 177.133 177.300 0.008 0.000 1.208 6 P CA -0.114 62.977 63.100 -0.015 0.000 0.777 6 P CB 0.432 32.124 31.700 -0.012 0.000 0.875 7 S N 0.000 115.714 115.700 0.023 0.000 2.498 7 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 7 S CA 0.000 58.224 58.200 0.040 0.000 1.107 7 S CB 0.000 63.223 63.200 0.038 0.000 0.593 7 S HN 0.000 nan 8.310 nan 0.000 0.517