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 1hh9_1_C DATA FIRST_RESID 1 DATA SEQUENCE DATPEDLNAK L 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.300 176.300 -0.000 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 2 A N 0.839 123.659 122.820 -0.000 0.000 2.310 2 A HA 0.652 4.972 4.320 -0.000 0.000 0.299 2 A C 0.592 178.176 177.584 -0.000 0.000 1.147 2 A CA 0.341 52.378 52.037 -0.000 0.000 0.818 2 A CB 0.698 19.698 19.000 -0.000 0.000 1.096 2 A HN 0.363 8.513 8.150 -0.000 0.000 0.495 3 T N -0.844 113.710 114.554 -0.000 0.000 2.897 3 T HA 0.511 4.861 4.350 -0.000 0.000 0.278 3 T C -2.230 172.470 174.700 -0.000 0.000 0.981 3 T CA -1.752 60.348 62.100 -0.000 0.000 0.973 3 T CB 0.715 69.583 68.868 -0.000 0.000 1.092 3 T HN 0.237 8.477 8.240 -0.000 0.000 0.543 4 P HA -0.032 4.388 4.420 -0.000 0.000 0.247 4 P C 0.632 177.932 177.300 -0.000 0.000 1.215 4 P CA 0.614 63.714 63.100 -0.000 0.000 0.752 4 P CB -0.499 31.201 31.700 -0.000 0.000 0.927 5 E N -1.215 118.985 120.200 -0.000 0.000 2.335 5 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 5 E C -0.009 176.591 176.600 -0.000 0.000 1.150 5 E CA 0.108 56.508 56.400 -0.000 0.000 1.001 5 E CB -0.452 29.248 29.700 -0.000 0.000 1.127 5 E HN 0.196 8.556 8.360 -0.000 0.000 0.462 6 D N 1.322 121.722 120.400 -0.000 0.000 2.388 6 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 6 D C 0.353 176.653 176.300 -0.000 0.000 1.133 6 D CA -0.238 53.762 54.000 -0.000 0.000 0.831 6 D CB 0.262 41.062 40.800 -0.000 0.000 0.962 6 D HN 0.261 8.631 8.370 -0.000 0.000 0.502 7 L N 0.747 121.970 121.223 -0.000 0.000 3.755 7 L HA -0.299 4.041 4.340 -0.000 0.000 0.587 7 L C 0.487 177.357 176.870 -0.000 0.000 1.235 7 L CA 0.405 55.245 54.840 -0.000 0.000 0.876 7 L CB -1.704 40.355 42.059 -0.000 0.000 1.431 7 L HN 0.283 8.513 8.230 -0.000 0.000 0.840 8 N N 1.690 120.390 118.700 -0.000 0.000 3.115 8 N HA 0.523 5.263 4.740 -0.000 0.000 0.305 8 N C 1.003 176.513 175.510 -0.000 0.000 1.305 8 N CA 0.498 53.548 53.050 -0.000 0.000 1.154 8 N CB 0.325 38.812 38.487 -0.000 0.000 1.454 8 N HN 0.666 9.046 8.380 -0.000 0.000 0.551 9 A N 0.549 123.369 122.820 -0.000 0.000 2.900 9 A HA 0.285 4.605 4.320 -0.000 0.000 0.246 9 A C 1.322 178.906 177.584 -0.000 0.000 1.725 9 A CA 0.096 52.133 52.037 -0.000 0.000 1.400 9 A CB -1.039 17.961 19.000 -0.000 0.000 0.973 9 A HN 0.739 8.889 8.150 -0.000 0.000 0.635 10 K N -2.061 118.339 120.400 -0.000 0.000 1.673 10 K HA -0.329 3.991 4.320 -0.000 0.000 0.127 10 K C 1.203 177.803 176.600 -0.000 0.000 1.035 10 K CA 2.000 58.287 56.287 -0.000 0.000 0.314 10 K CB -2.357 30.143 32.500 -0.000 0.000 0.670 10 K HN 1.511 9.761 8.250 -0.000 0.000 0.842 11 L N 0.000 121.223 121.223 -0.000 0.000 0.000 11 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 11 L CA 0.000 54.840 54.840 -0.000 0.000 0.000 11 L CB 0.000 42.059 42.059 -0.000 0.000 0.000 11 L HN 0.000 8.230 8.230 -0.000 0.000 0.000