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 2x39_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 0.741 121.243 120.500 0.004 0.000 2.738 4 R HA 0.584 4.924 4.340 0.000 0.000 0.268 4 R C -2.051 174.252 176.300 0.005 0.000 1.062 4 R CA -0.790 55.313 56.100 0.005 0.000 1.158 4 R CB -0.321 29.983 30.300 0.006 0.000 1.046 4 R HN 0.119 nan 8.270 nan 0.000 0.493 5 P HA 0.037 nan 4.420 nan 0.000 0.271 5 P C -0.822 176.483 177.300 0.008 0.000 1.233 5 P CA -0.499 62.604 63.100 0.005 0.000 0.789 5 P CB 0.482 32.184 31.700 0.003 0.000 0.951 6 R N 0.579 121.084 120.500 0.009 0.000 2.590 6 R HA 0.299 4.639 4.340 0.000 0.000 0.274 6 R C 0.078 176.387 176.300 0.015 0.000 1.061 6 R CA -0.033 56.074 56.100 0.012 0.000 1.081 6 R CB 0.152 30.459 30.300 0.011 0.000 0.984 6 R HN 0.679 nan 8.270 nan 0.000 0.448 7 T N -0.111 114.456 114.554 0.021 0.000 2.948 7 T HA 0.464 4.814 4.350 0.000 0.000 0.285 7 T C -0.436 174.289 174.700 0.040 0.000 1.019 7 T CA -0.740 61.379 62.100 0.031 0.000 1.013 7 T CB 1.910 70.800 68.868 0.038 0.000 1.117 7 T HN 0.481 nan 8.240 nan 0.000 0.533 8 T N 1.839 116.428 114.554 0.058 0.000 2.841 8 T HA 0.522 4.872 4.350 0.000 0.000 0.285 8 T C -0.130 174.653 174.700 0.137 0.000 0.991 8 T CA -0.675 61.470 62.100 0.075 0.000 0.966 8 T CB 1.431 70.334 68.868 0.060 0.000 0.962 8 T HN 0.715 nan 8.240 nan 0.000 0.438 9 S N 2.935 118.706 115.700 0.117 0.000 2.576 9 S HA 0.666 5.136 4.470 0.000 0.000 0.276 9 S C -0.296 174.433 174.600 0.214 0.000 1.339 9 S CA -0.597 57.679 58.200 0.127 0.000 1.039 9 S CB -0.046 63.173 63.200 0.031 0.000 0.902 9 S HN 0.659 nan 8.310 nan 0.000 0.516 10 F N -1.137 118.813 119.950 -0.000 0.000 2.685 10 F HA 0.905 5.432 4.527 -0.000 0.000 0.315 10 F C -0.846 174.954 175.800 -0.000 0.000 1.126 10 F CA -1.452 56.548 58.000 -0.000 0.000 0.950 10 F CB 1.034 40.034 39.000 -0.000 0.000 1.360 10 F HN 0.623 nan 8.300 nan 0.000 0.469 11 A N 1.166 123.976 122.820 -0.016 0.000 2.455 11 A HA 0.723 5.043 4.320 0.000 0.000 0.300 11 A C -1.329 176.342 177.584 0.145 0.000 1.040 11 A CA -0.686 51.285 52.037 -0.110 0.000 0.697 11 A CB 1.637 20.572 19.000 -0.108 0.000 1.265 11 A HN 0.883 nan 8.150 nan 0.000 0.407 12 E N 0.000 120.295 120.200 0.158 0.000 2.725 12 E HA 0.000 4.350 4.350 0.000 0.000 0.291 12 E CA 0.000 56.483 56.400 0.139 0.000 0.976 12 E CB 0.000 29.807 29.700 0.178 0.000 0.812 12 E HN 0.000 nan 8.360 nan 0.000 0.440