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 3bej_1_E DATA FIRST_RESID 685 DATA SEQUENCE ERHKILHRLL Q 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 685 E HA 0.000 nan 4.350 nan 0.000 0.291 685 E C 0.000 176.603 176.600 0.004 0.000 1.382 685 E CA 0.000 56.486 56.400 0.143 0.000 0.976 685 E CB 0.000 29.930 29.700 0.383 0.000 0.812 686 R N 1.190 121.689 120.500 -0.003 0.000 2.044 686 R HA -0.202 4.137 4.340 -0.001 0.000 0.165 686 R C -0.770 175.491 176.300 -0.065 0.000 0.851 686 R CA 1.873 57.960 56.100 -0.021 0.000 1.843 686 R CB -1.547 28.751 30.300 -0.004 0.000 0.828 686 R HN 0.624 nan 8.270 nan 0.000 0.646 687 H N 2.325 121.391 119.070 -0.006 0.000 2.820 687 H HA 0.306 4.862 4.556 0.000 0.000 0.248 687 H C 0.545 175.898 175.328 0.042 0.000 1.714 687 H CA 0.209 56.268 56.048 0.019 0.000 1.334 687 H CB 0.960 30.739 29.762 0.029 0.000 1.693 687 H HN 0.342 nan 8.280 nan 0.000 0.548 688 K N 1.255 121.712 120.400 0.095 0.000 2.026 688 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 688 K C 1.819 178.496 176.600 0.128 0.000 1.048 688 K CA 1.305 57.651 56.287 0.098 0.000 0.929 688 K CB 0.153 32.681 32.500 0.046 0.000 0.713 688 K HN 0.435 nan 8.250 nan 0.000 0.439 689 I N 1.345 121.970 120.570 0.093 0.000 2.179 689 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 689 I C 2.262 178.431 176.117 0.087 0.000 1.088 689 I CA 0.996 62.341 61.300 0.075 0.000 1.357 689 I CB 0.012 38.044 38.000 0.052 0.000 1.051 689 I HN 0.188 nan 8.210 nan 0.000 0.409 690 L N 0.233 121.526 121.223 0.116 0.000 2.046 690 L HA -0.303 4.036 4.340 -0.001 0.000 0.208 690 L C 2.604 179.534 176.870 0.099 0.000 1.077 690 L CA 1.937 56.835 54.840 0.097 0.000 0.747 690 L CB -1.175 40.948 42.059 0.107 0.000 0.896 690 L HN 0.487 nan 8.230 nan 0.000 0.432 691 H N -0.168 118.928 119.070 0.045 0.000 2.353 691 H HA -0.172 4.383 4.556 -0.001 0.000 0.300 691 H C 2.319 177.658 175.328 0.020 0.000 1.090 691 H CA 1.348 57.412 56.048 0.028 0.000 1.327 691 H CB 0.253 30.037 29.762 0.037 0.000 1.383 691 H HN 0.228 nan 8.280 nan 0.000 0.508 692 R N 0.869 121.412 120.500 0.071 0.000 2.280 692 R HA -0.163 4.177 4.340 -0.001 0.000 0.209 692 R C 2.483 178.761 176.300 -0.037 0.000 1.059 692 R CA 1.739 57.846 56.100 0.012 0.000 0.847 692 R CB -0.847 29.479 30.300 0.042 0.000 0.763 692 R HN 0.368 nan 8.270 nan 0.000 0.452 693 L N 0.823 122.039 121.223 -0.011 0.000 2.574 693 L HA -0.114 4.226 4.340 -0.001 0.000 0.230 693 L C 1.732 178.579 176.870 -0.038 0.000 1.160 693 L CA 1.355 56.184 54.840 -0.019 0.000 0.807 693 L CB -1.120 40.937 42.059 -0.004 0.000 0.931 693 L HN 0.239 nan 8.230 nan 0.000 0.450 694 L N -0.344 120.840 121.223 -0.065 0.000 2.737 694 L HA 0.160 4.500 4.340 -0.001 0.000 0.236 694 L C 0.841 177.635 176.870 -0.126 0.000 1.219 694 L CA -0.362 54.427 54.840 -0.085 0.000 1.021 694 L CB -0.507 41.494 42.059 -0.097 0.000 1.291 694 L HN 0.441 nan 8.230 nan 0.000 0.470 695 Q N 0.000 119.738 119.800 -0.103 0.000 0.000 695 Q HA 0.000 4.339 4.340 -0.001 0.000 0.000 695 Q CA 0.000 55.745 55.803 -0.097 0.000 0.000 695 Q CB 0.000 28.705 28.738 -0.055 0.000 0.000 695 Q HN 0.000 nan 8.270 nan 0.000 0.000