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 1ou8_1_C DATA FIRST_RESID 97 DATA SEQUENCE GRHGAANDEN Y 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 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 97 G C 0.000 174.856 174.900 -0.073 0.000 0.946 97 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 98 R N 1.408 121.882 120.500 -0.043 0.000 2.370 98 R HA 0.276 4.616 4.340 -0.000 0.000 0.309 98 R C -0.289 176.039 176.300 0.046 0.000 1.059 98 R CA -0.284 55.784 56.100 -0.053 0.000 0.981 98 R CB -0.054 30.234 30.300 -0.019 0.000 0.972 98 R HN 0.467 nan 8.270 nan 0.000 0.437 99 H N 1.791 120.862 119.070 0.003 0.000 2.732 99 H HA 0.130 4.686 4.556 -0.000 0.000 0.351 99 H C 0.857 176.187 175.328 0.004 0.000 1.090 99 H CA -0.112 55.938 56.048 0.003 0.000 1.431 99 H CB 1.288 31.052 29.762 0.003 0.000 1.447 99 H HN 0.825 nan 8.280 nan 0.000 0.582 100 G N 0.696 109.572 108.800 0.128 0.000 2.849 100 G HA2 0.560 4.520 3.960 -0.000 0.000 0.174 100 G HA3 0.560 4.520 3.960 -0.000 0.000 0.174 100 G C -0.530 174.397 174.900 0.045 0.000 1.370 100 G CA -0.092 45.048 45.100 0.067 0.000 1.040 100 G HN 0.731 nan 8.290 nan 0.000 0.582 101 A N -1.611 121.225 122.820 0.027 0.000 2.239 101 A HA 0.695 5.014 4.320 -0.000 0.000 0.303 101 A C 1.594 179.181 177.584 0.006 0.000 1.114 101 A CA 0.585 52.632 52.037 0.016 0.000 0.871 101 A CB 0.796 19.805 19.000 0.015 0.000 1.201 101 A HN 1.463 nan 8.150 nan 0.000 0.506 102 A N 0.407 123.228 122.820 0.002 0.000 1.897 102 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 102 A C 1.104 178.691 177.584 0.005 0.000 1.181 102 A CA 1.241 53.277 52.037 -0.003 0.000 0.620 102 A CB -0.792 18.206 19.000 -0.004 0.000 0.821 102 A HN 0.941 nan 8.150 nan 0.000 0.443 103 N N 1.267 119.974 118.700 0.012 0.000 2.467 103 N HA 0.105 4.845 4.740 -0.000 0.000 0.262 103 N C -1.265 174.263 175.510 0.030 0.000 1.234 103 N CA -0.383 52.681 53.050 0.025 0.000 0.952 103 N CB 0.190 38.695 38.487 0.029 0.000 1.158 103 N HN 0.114 nan 8.380 nan 0.000 0.463 104 D N 0.437 120.862 120.400 0.042 0.000 2.423 104 D HA -0.001 4.639 4.640 -0.000 0.000 0.238 104 D C 1.010 177.338 176.300 0.047 0.000 1.142 104 D CA 0.037 54.060 54.000 0.040 0.000 0.884 104 D CB 0.719 41.544 40.800 0.042 0.000 1.199 104 D HN 0.537 nan 8.370 nan 0.000 0.438 105 E N 0.291 120.513 120.200 0.037 0.000 2.153 105 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 105 E C -0.004 176.626 176.600 0.050 0.000 0.988 105 E CA 0.788 57.210 56.400 0.037 0.000 0.811 105 E CB 0.163 29.880 29.700 0.028 0.000 0.746 105 E HN 0.332 nan 8.360 nan 0.000 0.466 106 N N -0.110 118.623 118.700 0.055 0.000 2.314 106 N HA 0.115 4.855 4.740 -0.000 0.000 0.294 106 N C -1.097 174.474 175.510 0.102 0.000 1.029 106 N CA -0.388 52.703 53.050 0.068 0.000 0.845 106 N CB 1.478 39.986 38.487 0.034 0.000 1.321 106 N HN -0.016 nan 8.380 nan 0.000 0.481 107 Y N 0.000 120.300 120.300 0.001 0.000 0.000 107 Y HA 0.000 4.550 4.550 0.000 0.000 0.000 107 Y CA 0.000 58.100 58.100 0.000 0.000 0.000 107 Y CB 0.000 38.460 38.460 0.000 0.000 0.000 107 Y HN 0.000 nan 8.280 nan 0.000 0.000