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 3e8d_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 0.001 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 1.949 122.451 120.500 0.004 0.000 2.707 4 R HA 0.679 5.019 4.340 0.001 0.000 0.270 4 R C -2.059 174.243 176.300 0.004 0.000 1.083 4 R CA -0.886 55.217 56.100 0.004 0.000 1.182 4 R CB -0.339 29.964 30.300 0.005 0.000 1.084 4 R HN 0.271 nan 8.270 nan 0.000 0.528 5 P HA 0.149 nan 4.420 nan 0.000 0.274 5 P C -0.784 176.520 177.300 0.007 0.000 1.237 5 P CA -0.681 62.421 63.100 0.004 0.000 0.793 5 P CB 0.530 32.231 31.700 0.002 0.000 0.977 6 R N 0.475 120.980 120.500 0.008 0.000 2.504 6 R HA 0.146 4.486 4.340 0.001 0.000 0.291 6 R C 0.638 176.947 176.300 0.014 0.000 0.974 6 R CA 0.401 56.508 56.100 0.011 0.000 1.077 6 R CB -0.440 29.866 30.300 0.011 0.000 0.926 6 R HN 0.604 nan 8.270 nan 0.000 0.407 7 T N -0.845 113.721 114.554 0.020 0.000 2.899 7 T HA 0.302 4.653 4.350 0.001 0.000 0.284 7 T C 0.369 175.091 174.700 0.037 0.000 1.004 7 T CA -0.795 61.322 62.100 0.029 0.000 1.043 7 T CB 1.740 70.629 68.868 0.035 0.000 1.013 7 T HN 0.622 nan 8.240 nan 0.000 0.518 8 T N -0.426 114.160 114.554 0.052 0.000 2.840 8 T HA 0.552 4.902 4.350 0.001 0.000 0.287 8 T C -0.141 174.635 174.700 0.127 0.000 0.991 8 T CA -0.799 61.342 62.100 0.068 0.000 0.964 8 T CB 0.972 69.871 68.868 0.051 0.000 0.954 8 T HN 0.638 nan 8.240 nan 0.000 0.438 9 S N 3.065 118.835 115.700 0.117 0.000 2.593 9 S HA 0.697 5.167 4.470 0.001 0.000 0.269 9 S C -0.271 174.462 174.600 0.223 0.000 1.334 9 S CA -0.616 57.669 58.200 0.143 0.000 1.015 9 S CB -0.076 63.150 63.200 0.042 0.000 0.912 9 S HN 0.870 nan 8.310 nan 0.000 0.541 10 F N -1.699 118.251 119.950 -0.000 0.000 2.789 10 F HA 0.881 5.408 4.527 -0.000 0.000 0.319 10 F C -1.155 174.645 175.800 -0.000 0.000 1.168 10 F CA -1.426 56.574 58.000 -0.000 0.000 0.934 10 F CB 0.988 39.988 39.000 -0.000 0.000 1.375 10 F HN 0.658 nan 8.300 nan 0.000 0.480 11 A N 1.795 124.594 122.820 -0.035 0.000 2.465 11 A HA 0.670 4.990 4.320 0.001 0.000 0.292 11 A C -0.577 177.061 177.584 0.090 0.000 1.041 11 A CA -0.177 51.772 52.037 -0.146 0.000 0.718 11 A CB 0.918 19.856 19.000 -0.102 0.000 1.266 11 A HN 1.254 nan 8.150 nan 0.000 0.403 12 E N 0.000 120.251 120.200 0.085 0.000 2.725 12 E HA 0.000 4.350 4.350 0.001 0.000 0.291 12 E CA 0.000 56.472 56.400 0.119 0.000 0.976 12 E CB 0.000 29.731 29.700 0.051 0.000 0.812 12 E HN 0.000 nan 8.360 nan 0.000 0.440