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 1gi7_1_A DATA FIRST_RESID 9 DATA SEQUENCE LKFQCGQKT 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 9 L HA 0.000 4.266 4.340 -0.123 0.000 0.249 9 L C 0.000 176.747 176.870 -0.206 0.000 1.165 9 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 9 L CB 0.000 42.007 42.059 -0.086 0.000 0.961 10 K N -0.612 119.678 120.400 -0.183 0.000 2.352 10 K HA 0.318 4.486 4.320 -0.253 0.000 0.240 10 K C -1.297 175.181 176.600 -0.204 0.000 1.017 10 K CA -0.599 55.579 56.287 -0.183 0.000 0.851 10 K CB 1.597 34.069 32.500 -0.046 0.000 1.261 10 K HN -0.447 7.724 8.250 -0.131 0.000 0.451 11 F N -0.449 119.501 119.950 -0.000 0.000 2.370 11 F HA 0.113 4.640 4.527 -0.000 0.000 0.324 11 F C -0.176 175.624 175.800 -0.000 0.000 1.116 11 F CA 0.037 58.037 58.000 -0.000 0.000 1.123 11 F CB 0.962 39.962 39.000 -0.000 0.000 1.238 11 F HN -0.045 8.321 8.300 0.111 0.000 0.536 12 Q N 1.729 121.655 119.800 0.211 0.000 2.961 12 Q HA 0.216 4.614 4.340 0.096 0.000 0.223 12 Q C -1.303 174.757 176.000 0.100 0.000 0.859 12 Q CA -0.965 54.904 55.803 0.110 0.000 0.771 12 Q CB 1.845 30.624 28.738 0.067 0.000 1.389 12 Q HN 0.125 8.555 8.270 0.267 0.000 0.460 13 C N 0.225 119.572 119.300 0.077 0.000 2.494 13 C HA -0.217 4.268 4.460 0.042 0.000 0.399 13 C C 1.600 176.610 174.990 0.034 0.000 1.388 13 C CA 1.739 60.781 59.018 0.040 0.000 1.657 13 C CB -0.675 27.069 27.740 0.006 0.000 2.585 13 C HN 0.547 8.822 8.230 0.075 0.000 0.601 14 G N 4.627 113.443 108.800 0.028 0.000 2.284 14 G HA2 -0.348 3.622 3.960 0.016 0.000 0.247 14 G HA3 -0.348 3.623 3.960 0.018 0.000 0.247 14 G C -0.848 174.069 174.900 0.028 0.000 1.012 14 G CA 0.169 45.282 45.100 0.022 0.000 0.618 14 G HN 0.364 8.669 8.290 0.025 0.000 0.521 15 Q N 2.434 122.257 119.800 0.038 0.000 2.293 15 Q HA -0.031 4.325 4.340 0.026 0.000 0.263 15 Q C 0.237 176.259 176.000 0.036 0.000 1.002 15 Q CA 0.385 56.208 55.803 0.035 0.000 0.910 15 Q CB -0.215 28.545 28.738 0.037 0.000 1.185 15 Q HN -0.367 7.837 8.270 0.048 0.095 0.401 16 K N 4.001 124.417 120.400 0.026 0.000 2.361 16 K HA 0.153 4.491 4.320 0.030 0.000 0.194 16 K C 0.535 177.146 176.600 0.018 0.000 1.032 16 K CA 0.503 56.804 56.287 0.024 0.000 1.048 16 K CB 0.584 33.095 32.500 0.018 0.000 0.842 16 K HN 0.601 8.864 8.250 0.021 0.000 0.526 17 T N 0.000 114.563 114.554 0.015 0.000 3.816 17 T HA 0.000 4.355 4.350 0.009 0.000 0.228 17 T CA 0.000 62.106 62.100 0.010 0.000 1.349 17 T CB 0.000 68.873 68.868 0.008 0.000 0.612 17 T HN 0.000 8.250 8.240 0.017 0.000 0.658