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 1mtn_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 0.302 109.102 108.800 -0.000 0.000 2.189 2 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.267 2 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.267 2 G C -0.133 174.767 174.900 -0.000 0.000 0.975 2 G CA 0.730 45.830 45.100 -0.000 0.000 0.644 2 G HN 2.225 10.515 8.290 -0.000 0.000 0.537 3 V N 1.119 121.033 119.914 -0.000 0.000 2.325 3 V HA 0.556 4.676 4.120 -0.000 0.000 0.280 3 V C -1.676 174.418 176.094 -0.000 0.000 1.016 3 V CA -1.836 60.464 62.300 -0.000 0.000 0.818 3 V CB 1.273 33.096 31.823 -0.000 0.000 1.019 3 V HN 0.242 8.432 8.190 -0.000 0.000 0.434 4 P HA 0.474 4.894 4.420 -0.000 0.000 0.280 4 P C 0.878 178.178 177.300 -0.000 0.000 1.244 4 P CA -0.312 62.788 63.100 -0.000 0.000 0.784 4 P CB 1.853 33.553 31.700 -0.000 0.000 0.913 5 A N 4.259 127.079 122.820 -0.000 0.000 1.859 5 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 5 A C 1.095 178.679 177.584 -0.000 0.000 1.198 5 A CA 1.084 53.121 52.037 -0.000 0.000 0.629 5 A CB -1.013 17.987 19.000 -0.000 0.000 0.830 5 A HN 0.632 8.782 8.150 -0.000 0.000 0.446 6 I N 0.312 120.882 120.570 -0.000 0.000 2.342 6 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 6 I C -0.066 176.051 176.117 -0.000 0.000 1.010 6 I CA -0.207 61.093 61.300 -0.000 0.000 1.308 6 I CB 1.169 39.169 38.000 -0.000 0.000 1.400 6 I HN 0.362 8.572 8.210 -0.000 0.000 0.488 7 Q N 6.926 126.726 119.800 -0.000 0.000 2.279 7 Q HA 0.324 4.664 4.340 -0.000 0.000 0.256 7 Q C -2.072 173.928 176.000 -0.000 0.000 0.937 7 Q CA -1.824 53.979 55.803 -0.000 0.000 0.933 7 Q CB 0.994 29.732 28.738 -0.000 0.000 1.189 7 Q HN 0.372 8.642 8.270 -0.000 0.000 0.417 8 P HA 0.001 4.421 4.420 -0.000 0.000 0.268 8 P C -1.082 176.218 177.300 -0.000 0.000 1.208 8 P CA -0.168 62.932 63.100 -0.000 0.000 0.777 8 P CB 0.543 32.242 31.700 -0.000 0.000 0.875 9 V N 4.252 124.166 119.914 -0.000 0.000 2.577 9 V HA 0.487 4.607 4.120 -0.000 0.000 0.303 9 V C -0.119 175.975 176.094 -0.000 0.000 1.042 9 V CA -0.870 61.430 62.300 -0.000 0.000 0.872 9 V CB 0.953 32.776 31.823 -0.000 0.000 0.998 9 V HN 0.522 8.712 8.190 -0.000 0.000 0.423 10 L N 4.396 125.619 121.223 -0.000 0.000 4.192 10 L HA -0.109 4.231 4.340 -0.000 0.000 0.403 10 L C -0.107 176.763 176.870 -0.000 0.000 1.163 10 L CA 1.741 56.581 54.840 -0.000 0.000 0.937 10 L CB -1.495 40.564 42.059 -0.000 0.000 2.134 10 L HN 1.102 9.332 8.230 -0.000 0.000 0.754 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