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 1lqv_1_C DATA FIRST_RESID 1 DATA SEQUENCE ANSFLXXLRH SSLXRXcIXX IcDFXXAKXI FQN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 N N 0.807 119.513 118.700 0.010 0.000 2.321 2 N HA 0.741 5.481 4.740 -0.001 0.000 0.299 2 N C -0.488 175.042 175.510 0.033 0.000 1.048 2 N CA 0.074 53.132 53.050 0.013 0.000 0.836 2 N CB 1.922 40.415 38.487 0.009 0.000 1.269 2 N HN 0.940 nan 8.380 nan 0.000 0.486 3 S N 0.196 115.919 115.700 0.038 0.000 2.638 3 S HA 0.506 4.976 4.470 -0.001 0.000 0.302 3 S C -0.391 174.272 174.600 0.105 0.000 1.096 3 S CA -0.809 57.436 58.200 0.075 0.000 0.953 3 S CB 1.186 64.421 63.200 0.059 0.000 1.107 3 S HN 0.352 nan 8.310 nan 0.000 0.503 4 F N 3.238 123.185 119.950 -0.005 0.000 2.569 4 F HA 0.314 4.841 4.527 -0.000 0.000 0.395 4 F C 0.526 176.322 175.800 -0.005 0.000 1.028 4 F CA -0.168 57.829 58.000 -0.005 0.000 1.158 4 F CB -1.381 37.617 39.000 -0.004 0.000 1.023 4 F HN 0.723 nan 8.300 nan 0.000 0.547 9 R N 0.777 121.249 120.500 -0.047 0.000 2.539 9 R HA 0.244 4.583 4.340 -0.001 0.000 0.275 9 R C 0.225 176.531 176.300 0.009 0.000 1.077 9 R CA -0.594 55.502 56.100 -0.007 0.000 1.097 9 R CB 0.465 30.762 30.300 -0.004 0.000 1.018 9 R HN 0.006 nan 8.270 nan 0.000 0.483 10 H N 1.463 120.512 119.070 -0.035 0.000 2.972 10 H HA -0.045 4.510 4.556 -0.001 0.000 0.343 10 H C -0.092 175.215 175.328 -0.035 0.000 1.054 10 H CA 0.321 56.349 56.048 -0.033 0.000 1.412 10 H CB 0.778 30.525 29.762 -0.024 0.000 1.385 10 H HN 0.694 nan 8.280 nan 0.000 0.600 11 S N 2.929 118.491 115.700 -0.229 0.000 2.566 11 S HA 0.106 4.576 4.470 -0.001 0.000 0.280 11 S C 0.232 174.904 174.600 0.121 0.000 1.343 11 S CA -0.283 57.872 58.200 -0.075 0.000 1.036 11 S CB 1.028 64.115 63.200 -0.188 0.000 0.866 11 S HN 0.579 nan 8.310 nan 0.000 0.526 12 S N 2.421 118.149 115.700 0.048 0.000 2.689 12 S HA 0.391 4.860 4.470 -0.001 0.000 0.274 12 S C -0.560 174.057 174.600 0.028 0.000 1.176 12 S CA -0.915 57.322 58.200 0.061 0.000 1.014 12 S CB 0.576 63.808 63.200 0.053 0.000 1.071 12 S HN 0.905 nan 8.310 nan 0.000 0.478 22 c N 2.101 120.714 118.600 0.022 0.000 2.411 22 c HA 0.904 5.473 4.570 -0.001 0.000 0.330 22 c C -0.024 174.089 174.090 0.038 0.000 1.224 22 c CA -0.548 55.792 56.329 0.018 0.000 1.770 22 c CB 1.013 43.524 42.510 0.001 0.000 2.297 22 c HN 0.804 nan 8.230 nan 0.000 0.507 23 D N 1.561 121.985 120.400 0.040 0.000 2.433 23 D HA 0.326 4.966 4.640 -0.001 0.000 0.255 23 D C -0.032 176.355 176.300 0.146 0.000 1.226 23 D CA -0.633 53.415 54.000 0.079 0.000 1.015 23 D CB 0.225 41.064 40.800 0.065 0.000 1.091 23 D HN 0.481 nan 8.370 nan 0.000 0.527 31 F N 2.333 122.283 119.950 -0.000 0.000 2.171 31 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 31 F C 1.258 177.056 175.800 -0.003 0.000 1.090 31 F CA 0.806 58.810 58.000 0.006 0.000 1.293 31 F CB -0.782 38.224 39.000 0.011 0.000 1.013 31 F HN 0.112 nan 8.300 nan 0.000 0.486 32 Q N 0.985 120.860 119.800 0.125 0.000 2.451 32 Q HA -0.273 4.067 4.340 -0.001 0.000 0.305 32 Q C -0.368 175.678 176.000 0.076 0.000 1.345 32 Q CA 0.640 56.478 55.803 0.059 0.000 0.854 32 Q CB -2.172 26.590 28.738 0.042 0.000 1.162 32 Q HN 0.690 nan 8.270 nan 0.000 0.440 33 N N 0.000 118.758 118.700 0.097 0.000 1.763 33 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 33 N CA 0.000 53.093 53.050 0.071 0.000 0.885 33 N CB 0.000 38.541 38.487 0.089 0.000 1.341 33 N HN 0.000 nan 8.380 nan 0.000 0.667