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 1bog_1_C DATA FIRST_RESID 1 DATA SEQUENCE GATPEDLNQK 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 A N 0.140 122.960 122.820 -0.000 0.000 2.407 2 A HA 0.670 4.990 4.320 -0.000 0.000 0.248 2 A C 0.885 178.469 177.584 -0.000 0.000 1.082 2 A CA 1.017 53.054 52.037 -0.000 0.000 0.785 2 A CB -0.116 18.884 19.000 -0.000 0.000 1.020 2 A HN 1.796 9.946 8.150 -0.000 0.000 0.489 3 T N -0.726 113.828 114.554 -0.000 0.000 2.936 3 T HA 0.593 4.943 4.350 -0.000 0.000 0.282 3 T C -2.804 171.896 174.700 -0.000 0.000 1.003 3 T CA -2.068 60.032 62.100 -0.000 0.000 1.005 3 T CB 0.676 69.544 68.868 -0.000 0.000 1.097 3 T HN 0.328 8.568 8.240 -0.000 0.000 0.532 4 P HA 0.263 4.683 4.420 -0.000 0.000 0.250 4 P C -0.570 176.730 177.300 -0.000 0.000 1.198 4 P CA 0.632 63.732 63.100 -0.000 0.000 1.118 4 P CB -0.506 31.194 31.700 -0.000 0.000 1.208 5 E N 2.162 122.362 120.200 -0.000 0.000 2.276 5 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 5 E C -0.294 176.306 176.600 -0.000 0.000 1.186 5 E CA -0.204 56.196 56.400 -0.000 0.000 0.439 5 E CB -1.027 28.673 29.700 -0.000 0.000 0.814 5 E HN 0.210 8.570 8.360 -0.000 0.000 0.448 6 D N 0.267 120.667 120.400 -0.000 0.000 2.955 6 D HA -0.256 4.384 4.640 -0.000 0.000 0.205 6 D C 0.204 176.504 176.300 -0.000 0.000 1.104 6 D CA 1.622 55.622 54.000 -0.000 0.000 1.005 6 D CB -0.488 40.312 40.800 -0.000 0.000 1.123 6 D HN 0.555 8.925 8.370 -0.000 0.000 0.407 7 L N -0.523 120.700 121.223 -0.000 0.000 3.543 7 L HA -0.295 4.045 4.340 -0.000 0.000 0.591 7 L C -0.637 176.233 176.870 -0.000 0.000 1.028 7 L CA 0.496 55.336 54.840 -0.000 0.000 1.086 7 L CB -0.488 41.571 42.059 -0.000 0.000 1.124 7 L HN 0.158 8.388 8.230 -0.000 0.000 0.705 8 N N 3.710 122.410 118.700 -0.000 0.000 2.807 8 N HA 0.125 4.865 4.740 -0.000 0.000 0.259 8 N C 0.927 176.437 175.510 -0.000 0.000 1.149 8 N CA -0.199 52.851 53.050 -0.000 0.000 1.042 8 N CB 0.763 39.250 38.487 -0.000 0.000 1.367 8 N HN 0.516 8.896 8.380 -0.000 0.000 0.516 9 Q N 0.631 120.431 119.800 -0.000 0.000 2.364 9 Q HA -0.066 4.274 4.340 -0.000 0.000 0.209 9 Q C 0.563 176.563 176.000 -0.000 0.000 0.977 9 Q CA 1.069 56.872 55.803 -0.000 0.000 0.885 9 Q CB 0.221 28.959 28.738 -0.000 0.000 0.941 9 Q HN 0.402 8.672 8.270 -0.000 0.000 0.464 10 K N -0.162 120.238 120.400 -0.000 0.000 2.373 10 K HA 0.182 4.502 4.320 -0.000 0.000 0.202 10 K C 0.523 177.123 176.600 -0.000 0.000 1.025 10 K CA -0.278 56.009 56.287 -0.000 0.000 1.115 10 K CB 0.560 33.060 32.500 -0.000 0.000 0.858 10 K HN 0.103 8.353 8.250 -0.000 0.000 0.525 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