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 2clr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MLLSVPLLLG 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 L N 3.455 124.678 121.223 -0.000 0.000 2.483 2 L HA 0.178 4.518 4.340 -0.000 0.000 0.275 2 L C 0.065 176.935 176.870 -0.000 0.000 1.220 2 L CA -0.534 54.306 54.840 -0.000 0.000 0.833 2 L CB 0.357 42.416 42.059 -0.000 0.000 1.102 2 L HN 0.676 8.906 8.230 -0.000 0.000 0.490 3 L N 1.652 122.875 121.223 -0.000 0.000 2.461 3 L HA 0.051 4.391 4.340 -0.000 0.000 0.272 3 L C 0.829 177.699 176.870 -0.000 0.000 1.197 3 L CA 0.896 55.736 54.840 -0.000 0.000 0.836 3 L CB 1.272 43.331 42.059 -0.000 0.000 1.105 3 L HN 0.621 8.851 8.230 -0.000 0.000 0.477 4 S N 1.802 117.502 115.700 -0.000 0.000 2.603 4 S HA 0.197 4.667 4.470 -0.000 0.000 0.232 4 S C 0.044 174.644 174.600 -0.000 0.000 1.016 4 S CA -0.339 57.861 58.200 -0.000 0.000 0.976 4 S CB 0.299 63.499 63.200 -0.000 0.000 0.921 4 S HN 0.371 8.681 8.310 -0.000 0.000 0.516 5 V N 4.946 124.860 119.914 -0.000 0.000 2.421 5 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 5 V C -2.305 173.789 176.094 -0.000 0.000 1.031 5 V CA -1.433 60.867 62.300 -0.000 0.000 1.032 5 V CB -0.243 31.580 31.823 -0.000 0.000 1.009 5 V HN 0.179 8.369 8.190 -0.000 0.000 0.477 6 P HA 0.274 4.694 4.420 -0.000 0.000 0.267 6 P C -0.686 176.614 177.300 -0.000 0.000 1.209 6 P CA 0.158 63.258 63.100 -0.000 0.000 0.763 6 P CB 0.359 32.059 31.700 -0.000 0.000 0.816 7 L N 4.187 125.410 121.223 -0.000 0.000 2.476 7 L HA 0.462 4.802 4.340 -0.000 0.000 0.269 7 L C -0.930 175.940 176.870 -0.000 0.000 0.965 7 L CA -0.598 54.242 54.840 -0.000 0.000 0.845 7 L CB 1.666 43.725 42.059 -0.000 0.000 1.259 7 L HN 0.252 8.482 8.230 -0.000 0.000 0.403 8 L N 3.813 125.036 121.223 -0.000 0.000 2.381 8 L HA 0.412 4.752 4.340 -0.000 0.000 0.268 8 L C 0.906 177.776 176.870 -0.000 0.000 0.997 8 L CA -0.621 54.219 54.840 -0.000 0.000 0.818 8 L CB 2.530 44.589 42.059 -0.000 0.000 1.310 8 L HN 0.620 8.850 8.230 -0.000 0.000 0.416 9 L N 1.465 122.688 121.223 -0.000 0.000 2.083 9 L HA -0.003 4.337 4.340 -0.000 0.000 0.209 9 L C 1.101 177.971 176.870 -0.000 0.000 1.083 9 L CA 1.190 56.030 54.840 -0.000 0.000 0.752 9 L CB -0.352 41.707 42.059 -0.000 0.000 0.899 9 L HN 0.746 8.976 8.230 -0.000 0.000 0.433 10 G N 0.000 108.800 108.800 -0.000 0.000 5.446 10 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 10 G HN 0.000 8.290 8.290 -0.000 0.000 0.925