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 2p54_1_B DATA FIRST_RESID 685 DATA SEQUENCE ARHKILHRLL QE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 685 A C 0.000 177.543 177.584 -0.069 0.000 1.274 685 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 685 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 686 R N 0.221 120.688 120.500 -0.055 0.000 2.316 686 R HA 0.552 4.891 4.340 -0.001 0.000 0.314 686 R C 0.403 176.760 176.300 0.094 0.000 1.069 686 R CA 0.820 56.905 56.100 -0.025 0.000 0.959 686 R CB -1.341 29.011 30.300 0.087 0.000 0.987 686 R HN 1.991 nan 8.270 nan 0.000 0.446 687 H N -0.231 118.866 119.070 0.045 0.000 2.886 687 H HA -0.208 4.348 4.556 -0.000 0.000 0.294 687 H C 1.797 177.228 175.328 0.172 0.000 1.246 687 H CA 1.459 57.595 56.048 0.146 0.000 1.142 687 H CB -2.134 27.805 29.762 0.296 0.000 1.358 687 H HN 0.960 nan 8.280 nan 0.000 0.406 688 K N 0.808 121.263 120.400 0.092 0.000 2.044 688 K HA -0.140 4.180 4.320 -0.001 0.000 0.210 688 K C 1.974 178.642 176.600 0.113 0.000 1.049 688 K CA 2.052 58.369 56.287 0.051 0.000 0.927 688 K CB -0.607 31.895 32.500 0.003 0.000 0.713 688 K HN 0.560 nan 8.250 nan 0.000 0.443 689 I N 0.282 120.912 120.570 0.100 0.000 2.202 689 I HA -0.213 3.956 4.170 -0.001 0.000 0.242 689 I C 2.656 178.837 176.117 0.108 0.000 1.091 689 I CA 1.176 62.528 61.300 0.085 0.000 1.368 689 I CB -0.248 37.786 38.000 0.057 0.000 1.058 689 I HN 0.221 nan 8.210 nan 0.000 0.410 690 L N -0.086 121.224 121.223 0.145 0.000 2.042 690 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 690 L C 2.705 179.614 176.870 0.066 0.000 1.076 690 L CA 1.643 56.541 54.840 0.096 0.000 0.749 690 L CB -0.859 41.259 42.059 0.100 0.000 0.893 690 L HN 0.299 nan 8.230 nan 0.000 0.432 691 H N -0.974 118.125 119.070 0.047 0.000 2.352 691 H HA -0.187 4.368 4.556 -0.000 0.000 0.299 691 H C 2.359 177.698 175.328 0.019 0.000 1.097 691 H CA 1.773 57.837 56.048 0.028 0.000 1.311 691 H CB -0.091 29.693 29.762 0.036 0.000 1.377 691 H HN 0.168 nan 8.280 nan 0.000 0.504 692 R N 0.590 121.180 120.500 0.149 0.000 2.070 692 R HA -0.106 4.234 4.340 -0.001 0.000 0.233 692 R C 2.059 178.389 176.300 0.049 0.000 1.137 692 R CA 1.388 57.537 56.100 0.081 0.000 0.945 692 R CB -0.378 29.959 30.300 0.063 0.000 0.845 692 R HN 0.283 nan 8.270 nan 0.000 0.430 693 L N 0.832 122.080 121.223 0.042 0.000 2.043 693 L HA -0.234 4.106 4.340 -0.001 0.000 0.212 693 L C 2.507 179.382 176.870 0.008 0.000 1.075 693 L CA 1.320 56.172 54.840 0.021 0.000 0.752 693 L CB -0.444 41.626 42.059 0.019 0.000 0.891 693 L HN 0.326 nan 8.230 nan 0.000 0.432 694 L N -0.911 120.310 121.223 -0.003 0.000 2.201 694 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 694 L C 2.361 179.226 176.870 -0.009 0.000 1.105 694 L CA 1.073 55.900 54.840 -0.023 0.000 0.775 694 L CB -0.315 41.704 42.059 -0.066 0.000 0.913 694 L HN 0.351 nan 8.230 nan 0.000 0.440 695 Q N -0.358 119.447 119.800 0.010 0.000 2.403 695 Q HA 0.023 4.362 4.340 -0.001 0.000 0.203 695 Q C 0.159 176.166 176.000 0.013 0.000 0.932 695 Q CA 0.122 55.934 55.803 0.015 0.000 0.945 695 Q CB 0.344 29.101 28.738 0.032 0.000 1.045 695 Q HN 0.574 nan 8.270 nan 0.000 0.511 696 E N 0.000 120.207 120.200 0.011 0.000 2.725 696 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 696 E CA 0.000 56.405 56.400 0.009 0.000 0.976 696 E CB 0.000 29.706 29.700 0.010 0.000 0.812 696 E HN 0.000 nan 8.360 nan 0.000 0.440