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 3e88_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 3.959 3.960 -0.001 0.000 0.244 3 G C 0.000 174.901 174.900 0.002 0.000 0.946 3 G CA 0.000 45.101 45.100 0.002 0.000 0.502 4 R N 1.918 122.420 120.500 0.003 0.000 2.707 4 R HA 0.678 5.017 4.340 -0.001 0.000 0.270 4 R C -2.109 174.193 176.300 0.004 0.000 1.083 4 R CA -0.903 55.199 56.100 0.003 0.000 1.182 4 R CB -0.228 30.075 30.300 0.004 0.000 1.084 4 R HN 0.290 nan 8.270 nan 0.000 0.528 5 P HA 0.181 nan 4.420 nan 0.000 0.276 5 P C -0.841 176.462 177.300 0.006 0.000 1.244 5 P CA -0.724 62.378 63.100 0.003 0.000 0.801 5 P CB 0.576 32.276 31.700 0.001 0.000 1.006 6 R N 0.617 121.122 120.500 0.007 0.000 2.504 6 R HA 0.160 4.499 4.340 -0.001 0.000 0.291 6 R C 0.714 177.022 176.300 0.013 0.000 0.974 6 R CA 0.322 56.428 56.100 0.010 0.000 1.077 6 R CB -0.410 29.895 30.300 0.010 0.000 0.926 6 R HN 0.604 nan 8.270 nan 0.000 0.407 7 T N -0.546 114.019 114.554 0.018 0.000 2.849 7 T HA 0.356 4.706 4.350 -0.001 0.000 0.284 7 T C 0.293 175.014 174.700 0.035 0.000 1.004 7 T CA -0.782 61.333 62.100 0.026 0.000 1.021 7 T CB 1.609 70.497 68.868 0.033 0.000 1.013 7 T HN 0.614 nan 8.240 nan 0.000 0.527 8 T N -0.640 113.944 114.554 0.049 0.000 2.881 8 T HA 0.584 4.933 4.350 -0.001 0.000 0.290 8 T C -0.210 174.562 174.700 0.121 0.000 1.000 8 T CA -0.900 61.238 62.100 0.065 0.000 0.978 8 T CB 1.344 70.241 68.868 0.049 0.000 0.997 8 T HN 0.616 nan 8.240 nan 0.000 0.443 9 S N 2.193 117.962 115.700 0.115 0.000 2.603 9 S HA 0.776 5.245 4.470 -0.001 0.000 0.268 9 S C -0.375 174.362 174.600 0.227 0.000 1.317 9 S CA -0.732 57.556 58.200 0.147 0.000 1.012 9 S CB -0.019 63.209 63.200 0.047 0.000 0.926 9 S HN 0.828 nan 8.310 nan 0.000 0.539 10 F N -1.570 118.380 119.950 -0.000 0.000 2.711 10 F HA 0.867 5.394 4.527 -0.000 0.000 0.313 10 F C -1.117 174.683 175.800 -0.000 0.000 1.141 10 F CA -1.375 56.625 58.000 -0.000 0.000 0.941 10 F CB 0.976 39.976 39.000 -0.000 0.000 1.349 10 F HN 0.646 nan 8.300 nan 0.000 0.464 11 A N 1.985 124.750 122.820 -0.092 0.000 2.459 11 A HA 0.673 4.993 4.320 -0.001 0.000 0.296 11 A C -0.490 177.104 177.584 0.017 0.000 1.039 11 A CA -0.382 51.540 52.037 -0.192 0.000 0.698 11 A CB 1.090 20.017 19.000 -0.122 0.000 1.261 11 A HN 1.206 nan 8.150 nan 0.000 0.405 12 E N 0.000 120.202 120.200 0.003 0.000 2.725 12 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 12 E CA 0.000 56.442 56.400 0.070 0.000 0.976 12 E CB 0.000 29.713 29.700 0.022 0.000 0.812 12 E HN 0.000 nan 8.360 nan 0.000 0.440