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 2qhr_1_P DATA FIRST_RESID 404 DATA SEQUENCE VEQHHRRTDN D 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 404 V HA 0.000 nan 4.120 nan 0.000 0.244 404 V C 0.000 176.079 176.094 -0.026 0.000 1.182 404 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 404 V CB 0.000 31.831 31.823 0.014 0.000 1.184 405 E N 3.249 123.413 120.200 -0.060 0.000 2.174 405 E HA 0.420 4.770 4.350 -0.000 0.000 0.282 405 E C -0.264 176.244 176.600 -0.153 0.000 0.992 405 E CA -0.524 55.808 56.400 -0.113 0.000 0.803 405 E CB 1.555 31.158 29.700 -0.161 0.000 1.090 405 E HN 0.724 nan 8.360 nan 0.000 0.396 406 Q N 3.085 122.831 119.800 -0.090 0.000 2.286 406 Q HA 0.001 4.341 4.340 -0.000 0.000 0.290 406 Q C -1.026 174.893 176.000 -0.135 0.000 1.049 406 Q CA 0.313 56.093 55.803 -0.039 0.000 0.923 406 Q CB 0.418 29.158 28.738 0.004 0.000 1.183 406 Q HN 0.561 nan 8.270 nan 0.000 0.383 407 H N 1.649 120.693 119.070 -0.045 0.000 2.483 407 H HA 0.255 4.811 4.556 -0.000 0.000 0.338 407 H C -0.662 174.657 175.328 -0.014 0.000 1.152 407 H CA -0.475 55.517 56.048 -0.092 0.000 1.264 407 H CB 0.842 30.572 29.762 -0.054 0.000 1.510 407 H HN 0.656 nan 8.280 nan 0.000 0.530 408 H N 0.487 119.632 119.070 0.125 0.000 2.757 408 H HA 0.074 4.630 4.556 0.000 0.000 0.370 408 H C 0.601 175.970 175.328 0.070 0.000 1.172 408 H CA -0.659 55.432 56.048 0.072 0.000 1.426 408 H CB 0.790 30.581 29.762 0.049 0.000 1.438 408 H HN 0.571 nan 8.280 nan 0.000 0.612 409 R N 1.705 122.310 120.500 0.175 0.000 2.679 409 R HA 0.236 4.576 4.340 -0.000 0.000 0.269 409 R C -0.528 175.826 176.300 0.090 0.000 1.076 409 R CA -0.693 55.464 56.100 0.094 0.000 1.160 409 R CB 0.674 31.006 30.300 0.055 0.000 1.054 409 R HN 0.460 nan 8.270 nan 0.000 0.507 410 R N 0.787 121.320 120.500 0.055 0.000 2.428 410 R HA 0.379 4.719 4.340 -0.000 0.000 0.294 410 R C -0.371 175.945 176.300 0.028 0.000 1.000 410 R CA -0.558 55.568 56.100 0.044 0.000 0.960 410 R CB 1.698 32.013 30.300 0.026 0.000 1.076 410 R HN 0.849 nan 8.270 nan 0.000 0.475 411 T N -0.038 114.530 114.554 0.023 0.000 2.868 411 T HA 0.257 4.607 4.350 -0.000 0.000 0.306 411 T C -1.300 173.407 174.700 0.012 0.000 1.224 411 T CA -0.825 61.282 62.100 0.013 0.000 1.012 411 T CB 1.150 70.023 68.868 0.008 0.000 1.221 411 T HN 0.503 nan 8.240 nan 0.000 0.499 412 D N 2.271 122.676 120.400 0.008 0.000 2.472 412 D HA 0.185 4.825 4.640 -0.000 0.000 0.237 412 D C 0.468 176.772 176.300 0.007 0.000 1.141 412 D CA 0.687 54.691 54.000 0.007 0.000 0.875 412 D CB -0.094 40.708 40.800 0.004 0.000 1.192 412 D HN 0.700 nan 8.370 nan 0.000 0.450 413 N N 0.557 119.261 118.700 0.008 0.000 2.727 413 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 413 N C -0.976 174.539 175.510 0.009 0.000 1.048 413 N CA 0.521 53.575 53.050 0.008 0.000 0.714 413 N CB -0.899 37.591 38.487 0.004 0.000 0.959 413 N HN 0.561 nan 8.380 nan 0.000 0.544 414 D N 0.000 120.409 120.400 0.014 0.000 0.000 414 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 414 D CA 0.000 54.011 54.000 0.018 0.000 0.000 414 D CB 0.000 40.816 40.800 0.026 0.000 0.000 414 D HN 0.000 nan 8.370 nan 0.000 0.000