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 2uw9_1_C DATA FIRST_RESID 3 DATA SEQUENCE GRPRTTSFAE 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.902 174.900 0.003 0.000 0.946 3 G CA 0.000 45.102 45.100 0.003 0.000 0.502 4 R N 1.153 121.655 120.500 0.003 0.000 1.560 4 R HA -0.123 4.217 4.340 0.000 0.000 0.370 4 R C -2.539 173.764 176.300 0.005 0.000 1.301 4 R CA 0.527 56.630 56.100 0.004 0.000 1.302 4 R CB -1.017 29.287 30.300 0.005 0.000 3.629 4 R HN 0.305 nan 8.270 nan 0.000 0.474 5 P HA 0.116 nan 4.420 nan 0.000 0.272 5 P C -0.371 176.933 177.300 0.007 0.000 1.223 5 P CA -0.269 62.834 63.100 0.005 0.000 0.784 5 P CB 0.525 32.227 31.700 0.003 0.000 0.923 6 R N 0.451 120.956 120.500 0.008 0.000 2.698 6 R HA 0.239 4.579 4.340 0.000 0.000 0.266 6 R C 0.730 177.039 176.300 0.014 0.000 1.026 6 R CA 0.377 56.484 56.100 0.011 0.000 1.102 6 R CB -0.081 30.226 30.300 0.011 0.000 0.978 6 R HN 0.592 nan 8.270 nan 0.000 0.436 7 T N -1.528 113.038 114.554 0.020 0.000 2.948 7 T HA 0.489 4.839 4.350 0.000 0.000 0.285 7 T C -0.112 174.610 174.700 0.036 0.000 1.019 7 T CA -0.758 61.359 62.100 0.028 0.000 1.013 7 T CB 1.978 70.866 68.868 0.034 0.000 1.117 7 T HN 0.416 nan 8.240 nan 0.000 0.533 8 T N 1.592 116.178 114.554 0.053 0.000 2.928 8 T HA 0.514 4.864 4.350 0.000 0.000 0.296 8 T C -0.329 174.442 174.700 0.119 0.000 1.000 8 T CA -0.726 61.414 62.100 0.066 0.000 0.989 8 T CB 1.473 70.373 68.868 0.054 0.000 1.005 8 T HN 0.729 nan 8.240 nan 0.000 0.442 9 S N 2.966 118.728 115.700 0.103 0.000 2.576 9 S HA 0.668 5.138 4.470 0.000 0.000 0.276 9 S C -0.277 174.440 174.600 0.196 0.000 1.339 9 S CA -0.706 57.564 58.200 0.116 0.000 1.039 9 S CB -0.010 63.207 63.200 0.029 0.000 0.902 9 S HN 0.663 nan 8.310 nan 0.000 0.516 10 F N -0.876 119.074 119.950 -0.000 0.000 2.629 10 F HA 0.930 5.457 4.527 -0.000 0.000 0.316 10 F C -0.650 175.150 175.800 -0.000 0.000 1.081 10 F CA -1.410 56.590 58.000 -0.000 0.000 0.954 10 F CB 1.125 40.125 39.000 -0.000 0.000 1.337 10 F HN 0.643 nan 8.300 nan 0.000 0.474 11 A N 1.603 124.395 122.820 -0.047 0.000 2.486 11 A HA 0.610 4.930 4.320 0.000 0.000 0.300 11 A C -1.305 176.341 177.584 0.102 0.000 1.048 11 A CA -0.661 51.291 52.037 -0.141 0.000 0.696 11 A CB 1.721 20.648 19.000 -0.121 0.000 1.278 11 A HN 0.999 nan 8.150 nan 0.000 0.405 12 E N 0.000 120.265 120.200 0.109 0.000 2.725 12 E HA 0.000 4.350 4.350 0.000 0.000 0.291 12 E CA 0.000 56.484 56.400 0.140 0.000 0.976 12 E CB 0.000 29.806 29.700 0.178 0.000 0.812 12 E HN 0.000 nan 8.360 nan 0.000 0.440