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 6cha_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPV 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 0.249 109.049 108.800 -0.000 0.000 2.272 2 G HA2 0.059 4.019 3.960 -0.000 0.000 0.280 2 G HA3 0.059 4.019 3.960 -0.000 0.000 0.280 2 G C -0.420 174.480 174.900 -0.000 0.000 1.067 2 G CA 0.286 45.386 45.100 -0.000 0.000 0.902 2 G HN 2.029 10.319 8.290 -0.000 0.000 0.500 3 V N 1.376 121.290 119.914 -0.000 0.000 2.380 3 V HA 0.329 4.449 4.120 -0.000 0.000 0.268 3 V C -1.414 174.680 176.094 -0.000 0.000 1.008 3 V CA -1.446 60.854 62.300 -0.000 0.000 0.823 3 V CB 1.325 33.148 31.823 -0.000 0.000 1.053 3 V HN 0.355 8.545 8.190 -0.000 0.000 0.446 4 P HA 0.260 4.680 4.420 -0.000 0.000 0.269 4 P C 0.928 178.228 177.300 -0.000 0.000 1.209 4 P CA -0.082 63.018 63.100 -0.000 0.000 0.776 4 P CB 1.247 32.947 31.700 -0.000 0.000 0.876 5 A N 2.722 125.542 122.820 -0.000 0.000 1.968 5 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 5 A C 1.081 178.665 177.584 -0.000 0.000 1.169 5 A CA 0.826 52.863 52.037 -0.000 0.000 0.638 5 A CB -0.657 18.343 19.000 -0.000 0.000 0.812 5 A HN 0.569 8.719 8.150 -0.000 0.000 0.446 6 I N 1.053 121.623 120.570 -0.000 0.000 2.307 6 I HA 0.144 4.314 4.170 -0.000 0.000 0.287 6 I C -0.675 175.442 176.117 -0.000 0.000 1.054 6 I CA -0.275 61.025 61.300 -0.000 0.000 1.218 6 I CB 1.389 39.389 38.000 -0.000 0.000 1.398 6 I HN 0.221 8.431 8.210 -0.000 0.000 0.475 7 Q N 7.535 127.335 119.800 -0.000 0.000 2.281 7 Q HA 0.224 4.564 4.340 -0.000 0.000 0.267 7 Q C -1.981 174.019 176.000 -0.000 0.000 1.053 7 Q CA -1.563 54.240 55.803 -0.000 0.000 0.905 7 Q CB -0.159 28.579 28.738 -0.000 0.000 1.195 7 Q HN 0.359 8.629 8.270 -0.000 0.000 0.398 8 P HA 0.182 4.602 4.420 -0.000 0.000 0.262 8 P C -0.728 176.572 177.300 -0.000 0.000 1.182 8 P CA 0.254 63.354 63.100 -0.000 0.000 0.761 8 P CB 0.194 31.894 31.700 -0.000 0.000 0.795 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