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 2gt9_1_C DATA FIRST_RESID 0 DATA SEQUENCE EAAGIGILTV 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 0 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 0 E C 0.000 176.600 176.600 -0.000 0.000 1.382 0 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 0 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 1 A N 1.291 124.111 122.820 -0.000 0.000 2.280 1 A HA 0.739 5.059 4.320 -0.000 0.000 0.268 1 A C 0.074 177.658 177.584 -0.000 0.000 1.111 1 A CA 0.294 52.331 52.037 -0.000 0.000 0.814 1 A CB 0.381 19.381 19.000 -0.000 0.000 1.093 1 A HN 0.581 8.731 8.150 -0.000 0.000 0.498 2 A N -0.671 122.149 122.820 -0.000 0.000 2.454 2 A HA 0.481 4.801 4.320 -0.000 0.000 0.260 2 A C 1.101 178.685 177.584 -0.000 0.000 1.106 2 A CA 0.209 52.245 52.037 -0.000 0.000 0.780 2 A CB -0.243 18.757 19.000 -0.000 0.000 1.044 2 A HN 1.558 9.708 8.150 -0.000 0.000 0.498 3 G N 1.596 110.396 108.800 -0.000 0.000 3.020 3 G HA2 0.407 4.367 3.960 -0.000 0.000 0.217 3 G HA3 0.407 4.367 3.960 -0.000 0.000 0.217 3 G C 0.433 175.333 174.900 -0.000 0.000 1.144 3 G CA 0.640 45.740 45.100 -0.000 0.000 0.760 3 G HN 0.958 9.248 8.290 -0.000 0.000 0.548 4 I N -5.629 114.941 120.570 -0.000 0.000 3.074 4 I HA 0.763 4.933 4.170 -0.000 0.000 0.310 4 I C 0.915 177.032 176.117 -0.000 0.000 1.153 4 I CA -0.638 60.662 61.300 -0.000 0.000 0.993 4 I CB 2.020 40.020 38.000 -0.000 0.000 1.237 4 I HN 0.234 8.444 8.210 -0.000 0.000 0.443 5 G N 2.874 111.674 108.800 -0.000 0.000 2.176 5 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.253 5 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.253 5 G C -0.150 174.750 174.900 -0.000 0.000 0.979 5 G CA 0.068 45.168 45.100 -0.000 0.000 0.641 5 G HN 0.538 8.828 8.290 -0.000 0.000 0.530 6 I N 0.967 121.537 120.570 -0.000 0.000 2.347 6 I HA 0.602 4.772 4.170 -0.000 0.000 0.283 6 I C 0.065 176.182 176.117 -0.000 0.000 1.058 6 I CA -0.811 60.489 61.300 -0.000 0.000 1.202 6 I CB 0.676 38.676 38.000 -0.000 0.000 1.386 6 I HN 0.103 8.313 8.210 -0.000 0.000 0.475 7 L N 5.409 126.632 121.223 -0.000 0.000 2.319 7 L HA 0.572 4.912 4.340 -0.000 0.000 0.267 7 L C 0.727 177.597 176.870 -0.000 0.000 1.011 7 L CA -0.240 54.600 54.840 -0.000 0.000 0.818 7 L CB 2.112 44.171 42.059 -0.000 0.000 1.316 7 L HN 0.679 8.909 8.230 -0.000 0.000 0.432 8 T N 0.301 114.855 114.554 -0.000 0.000 2.940 8 T HA 0.361 4.711 4.350 -0.000 0.000 0.309 8 T C 0.542 175.242 174.700 -0.000 0.000 1.056 8 T CA -0.304 61.796 62.100 -0.000 0.000 1.137 8 T CB 0.324 69.192 68.868 -0.000 0.000 0.976 8 T HN 0.618 8.858 8.240 -0.000 0.000 0.547 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556