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_D 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 1.943 122.445 120.500 0.003 0.000 2.707 4 R HA 0.678 5.019 4.340 0.001 0.000 0.270 4 R C -2.066 174.237 176.300 0.004 0.000 1.083 4 R CA -0.878 55.224 56.100 0.003 0.000 1.182 4 R CB -0.349 29.954 30.300 0.005 0.000 1.084 4 R HN 0.269 nan 8.270 nan 0.000 0.528 5 P HA 0.145 nan 4.420 nan 0.000 0.274 5 P C -0.786 176.518 177.300 0.006 0.000 1.237 5 P CA -0.672 62.430 63.100 0.004 0.000 0.793 5 P CB 0.527 32.228 31.700 0.001 0.000 0.977 6 R N 0.500 121.005 120.500 0.007 0.000 2.504 6 R HA 0.142 4.482 4.340 0.001 0.000 0.291 6 R C 0.621 176.929 176.300 0.013 0.000 0.974 6 R CA 0.389 56.495 56.100 0.010 0.000 1.077 6 R CB -0.511 29.795 30.300 0.010 0.000 0.926 6 R HN 0.600 nan 8.270 nan 0.000 0.407 7 T N -1.064 113.501 114.554 0.019 0.000 2.899 7 T HA 0.473 4.823 4.350 0.001 0.000 0.284 7 T C 0.483 175.204 174.700 0.036 0.000 1.004 7 T CA -0.653 61.463 62.100 0.027 0.000 1.043 7 T CB 1.769 70.657 68.868 0.033 0.000 1.013 7 T HN 0.657 nan 8.240 nan 0.000 0.518 8 T N 1.468 116.051 114.554 0.049 0.000 2.840 8 T HA 0.617 4.968 4.350 0.001 0.000 0.287 8 T C 0.324 175.097 174.700 0.122 0.000 0.991 8 T CA -1.002 61.137 62.100 0.065 0.000 0.964 8 T CB 0.650 nan 68.868 nan 0.000 0.954 8 T HN 0.894 nan 8.240 nan 0.000 0.438 9 S N 1.928 117.697 115.700 0.115 0.000 2.593 9 S HA 0.850 5.320 4.470 0.001 0.000 0.269 9 S C -0.128 174.605 174.600 0.221 0.000 1.334 9 S CA -0.501 57.788 58.200 0.148 0.000 1.015 9 S CB 0.143 63.372 63.200 0.047 0.000 0.912 9 S HN 1.216 nan 8.310 nan 0.000 0.541 10 F N -2.147 117.803 119.950 -0.000 0.000 2.754 10 F HA 0.894 5.421 4.527 -0.000 0.000 0.320 10 F C -1.160 174.640 175.800 -0.000 0.000 1.156 10 F CA -1.346 56.654 58.000 -0.000 0.000 0.950 10 F CB 1.025 40.025 39.000 -0.000 0.000 1.388 10 F HN 0.841 nan 8.300 nan 0.000 0.485 11 A N 1.569 124.341 122.820 -0.079 0.000 2.465 11 A HA 0.661 4.981 4.320 0.001 0.000 0.292 11 A C -0.792 176.835 177.584 0.071 0.000 1.041 11 A CA -0.446 51.476 52.037 -0.191 0.000 0.718 11 A CB 0.961 19.886 19.000 -0.125 0.000 1.266 11 A HN 0.965 nan 8.150 nan 0.000 0.403 12 E N 0.000 120.242 120.200 0.071 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 0.121 0.000 0.976 12 E CB 0.000 29.731 29.700 0.052 0.000 0.812 12 E HN 0.000 nan 8.360 nan 0.000 0.440