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 1d5d_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKMER QHLD 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 -0.001 0.000 0.988 1 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 1 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 2 E N 3.414 123.614 120.200 -0.001 0.000 2.197 2 E HA 0.075 nan 4.350 nan 0.000 0.281 2 E C -0.541 176.060 176.600 0.001 0.000 0.995 2 E CA -0.285 56.114 56.400 -0.001 0.000 0.808 2 E CB 1.078 30.776 29.700 -0.003 0.000 1.093 2 E HN 0.009 8.368 8.360 -0.001 0.000 0.394 3 T N 1.508 116.064 114.554 0.003 0.000 2.828 3 T HA 0.130 nan 4.350 nan 0.000 0.290 3 T C 1.055 175.760 174.700 0.008 0.000 1.019 3 T CA -1.109 60.994 62.100 0.005 0.000 1.031 3 T CB 1.903 70.775 68.868 0.006 0.000 1.001 3 T HN 0.326 8.567 8.240 0.002 0.000 0.531 4 A N 0.753 123.579 122.820 0.010 0.000 1.972 4 A HA -0.129 nan 4.320 nan 0.000 0.219 4 A C 2.174 179.771 177.584 0.021 0.000 1.169 4 A CA 2.600 54.646 52.037 0.016 0.000 0.635 4 A CB -0.588 18.421 19.000 0.016 0.000 0.810 4 A HN 0.535 8.691 8.150 0.009 0.000 0.446 5 A N -1.771 121.059 122.820 0.017 0.000 1.968 5 A HA -0.093 nan 4.320 nan 0.000 0.217 5 A C 1.914 179.510 177.584 0.020 0.000 1.169 5 A CA 2.415 54.464 52.037 0.020 0.000 0.638 5 A CB -0.721 18.288 19.000 0.014 0.000 0.812 5 A HN 0.223 8.357 8.150 0.013 0.023 0.446 6 A N -1.209 121.618 122.820 0.013 0.000 1.897 6 A HA -0.250 nan 4.320 nan 0.000 0.215 6 A C 1.726 179.314 177.584 0.006 0.000 1.181 6 A CA 2.859 54.901 52.037 0.008 0.000 0.620 6 A CB -0.705 18.297 19.000 0.004 0.000 0.821 6 A HN -0.177 7.882 8.150 0.011 0.097 0.443 7 K N -1.014 119.390 120.400 0.006 0.000 2.032 7 K HA -0.369 nan 4.320 nan 0.000 0.209 7 K C 1.883 178.482 176.600 -0.002 0.000 1.048 7 K CA 3.243 59.527 56.287 -0.005 0.000 0.927 7 K CB 0.033 32.534 32.500 0.001 0.000 0.712 7 K HN -0.207 8.048 8.250 0.008 0.000 0.441 8 M N -0.859 118.767 119.600 0.043 0.000 2.082 8 M HA -0.416 nan 4.480 nan 0.000 0.258 8 M C 1.735 178.093 176.300 0.097 0.000 1.069 8 M CA 3.298 58.670 55.300 0.120 0.000 1.102 8 M CB -0.182 32.487 32.600 0.116 0.000 1.336 8 M HN -0.491 7.823 8.290 0.041 0.000 0.404 9 E N -1.825 118.404 120.200 0.049 0.000 2.072 9 E HA -0.412 nan 4.350 nan 0.000 0.191 9 E C 2.617 179.219 176.600 0.003 0.000 0.985 9 E CA 2.904 59.325 56.400 0.035 0.000 0.801 9 E CB -0.437 29.276 29.700 0.022 0.000 0.750 9 E HN -0.592 7.791 8.360 0.038 0.000 0.452 10 R N -0.191 120.297 120.500 -0.021 0.000 2.115 10 R HA -0.255 nan 4.340 nan 0.000 0.230 10 R C 2.170 178.416 176.300 -0.090 0.000 1.111 10 R CA 2.697 58.772 56.100 -0.042 0.000 0.976 10 R CB -0.093 30.184 30.300 -0.038 0.000 0.870 10 R HN -0.230 8.032 8.270 -0.014 0.000 0.445 11 Q N -3.733 115.965 119.800 -0.170 0.000 2.250 11 Q HA -0.127 nan 4.340 nan 0.000 0.200 11 Q C 1.542 177.260 176.000 -0.470 0.000 0.941 11 Q CA 2.204 57.789 55.803 -0.364 0.000 0.872 11 Q CB 1.330 29.726 28.738 -0.571 0.000 0.965 11 Q HN -0.135 8.033 8.270 -0.135 0.021 0.480 12 H N -5.605 113.465 119.070 -0.000 0.000 3.058 12 H HA 0.200 4.756 4.556 -0.000 0.000 0.266 12 H C -0.888 174.440 175.328 -0.000 0.000 1.135 12 H CA 0.067 56.115 56.048 -0.000 0.000 1.174 12 H CB 2.269 32.031 29.762 -0.000 0.000 1.581 12 H HN -0.210 8.008 8.280 -0.104 0.000 0.553 13 L N 1.729 123.003 121.223 0.084 0.000 2.307 13 L HA 0.161 nan 4.340 nan 0.000 0.284 13 L C -1.227 175.661 176.870 0.029 0.000 1.023 13 L CA -0.282 54.591 54.840 0.055 0.000 0.810 13 L CB 0.617 42.702 42.059 0.043 0.000 1.231 13 L HN -0.434 7.824 8.230 0.047 0.000 0.423 14 D N 0.000 120.416 120.400 0.027 0.000 6.856 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D CA 0.000 54.010 54.000 0.016 0.000 0.868 14 D CB 0.000 40.809 40.800 0.015 0.000 0.688 14 D HN 0.000 8.389 8.370 0.032 0.000 0.683