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 2jdr_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 1.501 122.003 120.500 0.003 0.000 2.127 4 R HA -0.100 4.240 4.340 0.000 0.000 0.352 4 R C -2.204 174.099 176.300 0.005 0.000 1.151 4 R CA 0.484 56.587 56.100 0.004 0.000 0.994 4 R CB -1.444 28.858 30.300 0.005 0.000 2.901 4 R HN 0.407 nan 8.270 nan 0.000 0.493 5 P HA -0.020 nan 4.420 nan 0.000 0.269 5 P C -0.107 177.197 177.300 0.008 0.000 1.211 5 P CA 0.273 63.376 63.100 0.006 0.000 0.781 5 P CB 0.381 32.084 31.700 0.004 0.000 0.877 6 R N -0.102 120.403 120.500 0.009 0.000 2.726 6 R HA 0.474 4.814 4.340 0.000 0.000 0.272 6 R C 0.763 177.073 176.300 0.016 0.000 1.097 6 R CA -0.214 55.894 56.100 0.012 0.000 1.198 6 R CB 0.050 30.356 30.300 0.011 0.000 1.114 6 R HN 0.620 nan 8.270 nan 0.000 0.550 7 T N -2.393 112.174 114.554 0.021 0.000 2.916 7 T HA 0.605 4.956 4.350 0.000 0.000 0.292 7 T C -0.661 174.061 174.700 0.038 0.000 1.064 7 T CA -0.923 61.196 62.100 0.031 0.000 1.011 7 T CB 2.047 70.937 68.868 0.035 0.000 1.152 7 T HN 0.622 nan 8.240 nan 0.000 0.510 8 T N -0.488 114.100 114.554 0.056 0.000 3.109 8 T HA 0.596 4.946 4.350 0.000 0.000 0.311 8 T C 0.107 174.877 174.700 0.117 0.000 1.011 8 T CA -0.811 61.329 62.100 0.067 0.000 1.026 8 T CB 1.012 69.914 68.868 0.056 0.000 1.047 8 T HN 1.056 nan 8.240 nan 0.000 0.448 9 S N 2.701 118.459 115.700 0.096 0.000 2.589 9 S HA 0.758 5.228 4.470 0.000 0.000 0.265 9 S C -0.134 174.571 174.600 0.175 0.000 1.342 9 S CA -0.659 57.605 58.200 0.105 0.000 1.005 9 S CB -0.046 63.151 63.200 -0.006 0.000 0.909 9 S HN 1.011 nan 8.310 nan 0.000 0.555 10 F N -1.862 118.088 119.950 -0.000 0.000 2.692 10 F HA 0.887 5.414 4.527 -0.000 0.000 0.320 10 F C -0.882 174.918 175.800 -0.000 0.000 1.123 10 F CA -1.090 56.910 58.000 -0.000 0.000 0.961 10 F CB 1.246 40.246 39.000 -0.000 0.000 1.383 10 F HN 0.840 nan 8.300 nan 0.000 0.483 11 A N 1.595 124.448 122.820 0.054 0.000 2.547 11 A HA 0.429 4.749 4.320 0.000 0.000 0.279 11 A C -0.883 176.788 177.584 0.145 0.000 1.088 11 A CA -0.542 51.466 52.037 -0.049 0.000 0.796 11 A CB 0.778 19.734 19.000 -0.074 0.000 1.308 11 A HN 0.918 nan 8.150 nan 0.000 0.415 12 E N 0.000 120.334 120.200 0.223 0.000 2.725 12 E HA 0.000 4.350 4.350 0.000 0.000 0.291 12 E CA 0.000 56.499 56.400 0.165 0.000 0.976 12 E CB 0.000 29.812 29.700 0.187 0.000 0.812 12 E HN 0.000 nan 8.360 nan 0.000 0.440