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 3bo8_1_C DATA FIRST_RESID 1 DATA SEQUENCE EADPTGHSY 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.601 176.600 0.001 0.000 1.382 1 E CA 0.000 56.400 56.400 0.000 0.000 0.976 1 E CB 0.000 29.700 29.700 0.000 0.000 0.812 2 A N 1.903 124.723 122.820 -0.000 0.000 2.327 2 A HA 0.263 4.584 4.320 0.002 0.000 0.255 2 A C -0.086 177.497 177.584 -0.001 0.000 1.099 2 A CA -0.116 51.921 52.037 -0.000 0.000 0.801 2 A CB 0.383 19.382 19.000 -0.003 0.000 1.062 2 A HN 0.569 nan 8.150 nan 0.000 0.496 3 D N 0.077 120.478 120.400 0.001 0.000 2.325 3 D HA 0.357 4.998 4.640 0.002 0.000 0.251 3 D C -1.449 174.843 176.300 -0.013 0.000 1.196 3 D CA -1.522 52.478 54.000 -0.000 0.000 0.866 3 D CB 1.024 41.830 40.800 0.010 0.000 1.101 3 D HN 0.163 nan 8.370 nan 0.000 0.476 4 P HA 0.005 nan 4.420 nan 0.000 0.226 4 P C -0.020 177.247 177.300 -0.054 0.000 1.153 4 P CA 0.463 63.545 63.100 -0.031 0.000 0.777 4 P CB 0.206 31.891 31.700 -0.025 0.000 0.794 5 T N 0.493 115.012 114.554 -0.057 0.000 2.780 5 T HA 0.531 4.883 4.350 0.002 0.000 0.294 5 T C 0.510 175.112 174.700 -0.164 0.000 0.949 5 T CA -0.305 61.722 62.100 -0.122 0.000 1.074 5 T CB 1.347 70.162 68.868 -0.088 0.000 0.910 5 T HN 0.012 nan 8.240 nan 0.000 0.501 6 G N 1.668 110.306 108.800 -0.270 0.000 2.453 6 G HA2 0.638 4.600 3.960 0.002 0.000 0.323 6 G HA3 0.638 4.600 3.960 0.002 0.000 0.323 6 G C -1.584 173.067 174.900 -0.415 0.000 1.198 6 G CA -0.595 44.369 45.100 -0.227 0.000 0.959 6 G HN 0.773 nan 8.290 nan 0.000 0.482 7 H N -0.320 118.726 119.070 -0.039 0.000 2.782 7 H HA 0.452 5.009 4.556 0.001 0.000 0.347 7 H C 0.066 175.336 175.328 -0.096 0.000 1.038 7 H CA -0.437 55.594 56.048 -0.027 0.000 1.255 7 H CB 2.051 31.831 29.762 0.030 0.000 1.623 7 H HN 0.610 nan 8.280 nan 0.000 0.525 8 S N 2.904 118.628 115.700 0.041 0.000 2.563 8 S HA 0.063 4.535 4.470 0.002 0.000 0.284 8 S C -0.151 174.503 174.600 0.090 0.000 1.331 8 S CA -0.254 57.924 58.200 -0.037 0.000 1.047 8 S CB 0.277 63.483 63.200 0.010 0.000 0.859 8 S HN 0.468 nan 8.310 nan 0.000 0.514 9 Y N 0.000 120.325 120.300 0.042 0.000 2.660 9 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 9 Y CA 0.000 58.116 58.100 0.026 0.000 1.940 9 Y CB 0.000 38.471 38.460 0.019 0.000 1.050 9 Y HN 0.000 nan 8.280 nan 0.000 0.758