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 3g03_1_B DATA FIRST_RESID 17 DATA SEQUENCE LTFEHYWAQL T 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.823 176.870 -0.078 0.000 1.165 17 L CA 0.000 54.678 54.840 -0.271 0.000 0.813 17 L CB 0.000 41.884 42.059 -0.291 0.000 0.961 18 T N -2.120 112.373 114.554 -0.102 0.000 2.902 18 T HA 0.492 4.840 4.350 -0.002 0.000 0.280 18 T C 1.101 175.941 174.700 0.232 0.000 0.992 18 T CA -0.369 61.793 62.100 0.104 0.000 1.015 18 T CB 1.583 70.501 68.868 0.083 0.000 1.044 18 T HN 0.358 nan 8.240 nan 0.000 0.520 19 F N 1.680 121.762 119.950 0.219 0.000 2.095 19 F HA -0.042 4.482 4.527 -0.004 0.000 0.298 19 F C 2.124 178.082 175.800 0.264 0.000 1.104 19 F CA 1.857 60.029 58.000 0.286 0.000 1.232 19 F CB -0.597 38.493 39.000 0.151 0.000 0.987 19 F HN 0.770 nan 8.300 nan 0.000 0.475 20 E N -0.550 119.721 120.200 0.118 0.000 2.070 20 E HA -0.309 4.040 4.350 -0.002 0.000 0.197 20 E C 2.340 178.925 176.600 -0.024 0.000 1.004 20 E CA 1.772 58.182 56.400 0.017 0.000 0.805 20 E CB -0.801 28.964 29.700 0.108 0.000 0.744 20 E HN 0.587 nan 8.360 nan 0.000 0.451 21 H N -0.309 118.693 119.070 -0.112 0.000 2.319 21 H HA -0.186 4.368 4.556 -0.003 0.000 0.299 21 H C 1.844 177.051 175.328 -0.203 0.000 1.092 21 H CA 1.902 57.834 56.048 -0.193 0.000 1.302 21 H CB -0.322 29.252 29.762 -0.314 0.000 1.373 21 H HN 0.338 nan 8.280 nan 0.000 0.497 22 Y N -0.640 119.621 120.300 -0.066 0.000 2.145 22 Y HA -0.267 4.281 4.550 -0.003 0.000 0.286 22 Y C 2.978 178.745 175.900 -0.222 0.000 1.145 22 Y CA 0.973 58.991 58.100 -0.136 0.000 1.148 22 Y CB -0.540 37.917 38.460 -0.006 0.000 0.981 22 Y HN 0.351 nan 8.280 nan 0.000 0.507 23 W N 0.871 121.950 121.300 -0.369 0.000 2.342 23 W HA -0.260 4.402 4.660 0.003 0.000 0.297 23 W C 2.315 178.699 176.519 -0.223 0.000 1.213 23 W CA 1.563 58.670 57.345 -0.395 0.000 1.251 23 W CB -0.235 28.838 29.460 -0.646 0.000 1.136 23 W HN 0.099 nan 8.180 nan 0.000 0.526 24 A N 0.340 123.076 122.820 -0.139 0.000 2.024 24 A HA -0.265 4.053 4.320 -0.002 0.000 0.220 24 A C 1.662 179.107 177.584 -0.232 0.000 1.164 24 A CA 1.824 53.759 52.037 -0.170 0.000 0.643 24 A CB -0.797 18.118 19.000 -0.141 0.000 0.806 24 A HN 0.365 nan 8.150 nan 0.000 0.451 25 Q N -0.470 119.172 119.800 -0.263 0.000 2.436 25 Q HA 0.150 4.489 4.340 -0.002 0.000 0.209 25 Q C 1.674 177.538 176.000 -0.227 0.000 0.965 25 Q CA 0.482 56.154 55.803 -0.218 0.000 0.910 25 Q CB -0.392 28.239 28.738 -0.179 0.000 0.980 25 Q HN 0.718 nan 8.270 nan 0.000 0.491 26 L N -0.199 120.820 121.223 -0.340 0.000 2.217 26 L HA -0.027 4.312 4.340 -0.002 0.000 0.211 26 L C 1.469 178.173 176.870 -0.276 0.000 1.107 26 L CA 0.748 55.359 54.840 -0.383 0.000 0.783 26 L CB -0.492 41.147 42.059 -0.700 0.000 0.919 26 L HN 0.253 nan 8.230 nan 0.000 0.442 27 T N 0.000 114.412 114.554 -0.237 0.000 0.000 27 T HA 0.000 4.349 4.350 -0.002 0.000 0.000 27 T CA 0.000 62.011 62.100 -0.149 0.000 0.000 27 T CB 0.000 68.802 68.868 -0.109 0.000 0.000 27 T HN 0.000 nan 8.240 nan 0.000 0.000