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 1gha_1_E DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL S 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 -0.189 108.611 108.800 -0.000 0.000 2.196 2 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.268 2 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.268 2 G C 0.260 175.160 174.900 -0.000 0.000 0.975 2 G CA 0.877 45.977 45.100 -0.000 0.000 0.648 2 G HN 2.625 10.915 8.290 -0.000 0.000 0.538 3 V N 0.864 120.778 119.914 -0.000 0.000 2.327 3 V HA 0.689 4.809 4.120 -0.000 0.000 0.272 3 V C -1.466 174.628 176.094 -0.000 0.000 1.019 3 V CA -1.689 60.611 62.300 -0.000 0.000 0.814 3 V CB 1.229 33.052 31.823 -0.000 0.000 1.040 3 V HN 0.258 8.448 8.190 -0.000 0.000 0.440 4 P HA 0.244 4.664 4.420 -0.000 0.000 0.265 4 P C 0.941 178.241 177.300 -0.000 0.000 1.193 4 P CA 0.341 63.441 63.100 -0.000 0.000 0.765 4 P CB 1.732 33.432 31.700 -0.000 0.000 0.823 5 A N 4.184 127.004 122.820 -0.000 0.000 1.972 5 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 5 A C 1.187 178.771 177.584 -0.000 0.000 1.169 5 A CA 0.909 52.946 52.037 -0.000 0.000 0.635 5 A CB -0.343 18.657 19.000 -0.000 0.000 0.810 5 A HN 0.541 8.691 8.150 -0.000 0.000 0.446 6 I N 1.467 122.037 120.570 -0.000 0.000 2.328 6 I HA 0.199 4.369 4.170 -0.000 0.000 0.287 6 I C -0.625 175.492 176.117 -0.000 0.000 1.012 6 I CA -0.526 60.774 61.300 -0.000 0.000 1.195 6 I CB 0.722 38.722 38.000 -0.000 0.000 1.350 6 I HN 0.285 8.495 8.210 -0.000 0.000 0.464 7 Q N 7.230 127.030 119.800 -0.000 0.000 2.313 7 Q HA 0.277 4.617 4.340 -0.000 0.000 0.266 7 Q C -1.901 174.099 176.000 -0.000 0.000 0.989 7 Q CA -1.262 54.541 55.803 -0.000 0.000 0.890 7 Q CB 0.543 29.281 28.738 -0.000 0.000 1.200 7 Q HN 0.421 8.691 8.270 -0.000 0.000 0.396 8 P HA 0.213 4.633 4.420 -0.000 0.000 0.274 8 P C -0.793 176.507 177.300 -0.000 0.000 1.231 8 P CA -0.329 62.771 63.100 -0.000 0.000 0.790 8 P CB 0.865 32.565 31.700 -0.000 0.000 0.951 9 V N 3.181 123.095 119.914 -0.000 0.000 2.444 9 V HA 0.299 4.419 4.120 -0.000 0.000 0.294 9 V C 0.228 176.322 176.094 -0.000 0.000 1.022 9 V CA -0.594 61.706 62.300 -0.000 0.000 0.850 9 V CB 1.492 33.315 31.823 -0.000 0.000 0.992 9 V HN 0.387 8.577 8.190 -0.000 0.000 0.426 10 L N 5.073 126.296 121.223 -0.000 0.000 2.283 10 L HA 0.862 5.202 4.340 -0.000 0.000 0.281 10 L C 0.431 177.301 176.870 -0.000 0.000 1.033 10 L CA 0.486 55.326 54.840 -0.000 0.000 0.848 10 L CB 0.718 42.777 42.059 -0.000 0.000 1.226 10 L HN 1.014 9.244 8.230 -0.000 0.000 0.429 11 S N 0.000 115.700 115.700 -0.000 0.000 0.000 11 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 11 S CA 0.000 58.200 58.200 -0.000 0.000 0.000 11 S CB 0.000 63.200 63.200 -0.000 0.000 0.000 11 S HN 0.000 8.310 8.310 -0.000 0.000 0.000