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 1gmh_1_E DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPVL 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 0.130 108.930 108.800 -0.000 0.000 2.361 2 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.294 2 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.294 2 G C -0.178 174.722 174.900 -0.000 0.000 1.004 2 G CA 0.631 45.731 45.100 -0.000 0.000 0.870 2 G HN 1.986 10.276 8.290 -0.000 0.000 0.510 3 V N 0.725 120.639 119.914 -0.000 0.000 2.380 3 V HA 0.300 4.420 4.120 -0.000 0.000 0.268 3 V C -1.441 174.653 176.094 -0.000 0.000 1.008 3 V CA -1.556 60.744 62.300 -0.000 0.000 0.823 3 V CB 1.302 33.126 31.823 -0.000 0.000 1.053 3 V HN 0.247 8.437 8.190 -0.000 0.000 0.446 4 P HA 0.276 4.696 4.420 -0.000 0.000 0.266 4 P C 0.945 178.245 177.300 -0.000 0.000 1.195 4 P CA -0.028 63.072 63.100 -0.000 0.000 0.768 4 P CB 1.143 32.843 31.700 -0.000 0.000 0.838 5 A N 2.840 125.660 122.820 -0.000 0.000 2.016 5 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 5 A C 0.878 178.462 177.584 -0.000 0.000 1.162 5 A CA 0.775 52.812 52.037 -0.000 0.000 0.662 5 A CB -0.444 18.556 19.000 -0.000 0.000 0.812 5 A HN 0.563 8.713 8.150 -0.000 0.000 0.450 6 I N 0.356 120.926 120.570 -0.000 0.000 2.354 6 I HA 0.182 4.352 4.170 -0.000 0.000 0.286 6 I C -0.038 176.079 176.117 -0.000 0.000 1.007 6 I CA -0.374 60.926 61.300 -0.000 0.000 1.167 6 I CB 1.579 39.579 38.000 -0.000 0.000 1.320 6 I HN 0.241 8.451 8.210 -0.000 0.000 0.458 7 Q N 8.020 127.820 119.800 -0.000 0.000 2.297 7 Q HA 0.254 4.594 4.340 -0.000 0.000 0.267 7 Q C -2.045 173.955 176.000 -0.000 0.000 1.006 7 Q CA -1.498 54.306 55.803 -0.000 0.000 0.896 7 Q CB 0.814 29.552 28.738 -0.000 0.000 1.186 7 Q HN 0.347 8.617 8.270 -0.000 0.000 0.392 8 P HA 0.038 4.458 4.420 -0.000 0.000 0.269 8 P C -1.252 176.048 177.300 -0.000 0.000 1.209 8 P CA -0.158 62.942 63.100 -0.000 0.000 0.776 8 P CB 0.765 32.465 31.700 -0.000 0.000 0.876 9 V N 3.409 123.323 119.914 -0.000 0.000 2.376 9 V HA 0.204 4.324 4.120 -0.000 0.000 0.287 9 V C 0.259 176.353 176.094 -0.000 0.000 1.015 9 V CA -0.552 61.748 62.300 -0.000 0.000 0.834 9 V CB 1.134 32.957 31.823 -0.000 0.000 1.001 9 V HN 0.359 8.549 8.190 -0.000 0.000 0.428 10 L N 0.000 121.223 121.223 -0.000 0.000 2.949 10 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 10 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 10 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 10 L HN 0.000 8.230 8.230 -0.000 0.000 0.502