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 2gmt_1_A 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 -0.143 108.657 108.800 -0.000 0.000 2.180 2 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.263 2 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.263 2 G C -0.167 174.733 174.900 -0.000 0.000 0.989 2 G CA 0.564 45.664 45.100 -0.000 0.000 0.692 2 G HN 1.963 10.253 8.290 -0.000 0.000 0.526 3 V N 2.345 122.259 119.914 -0.000 0.000 2.305 3 V HA 0.386 4.506 4.120 -0.000 0.000 0.275 3 V C -1.376 174.718 176.094 -0.000 0.000 1.020 3 V CA -1.461 60.839 62.300 -0.000 0.000 0.811 3 V CB 1.361 33.184 31.823 -0.000 0.000 1.031 3 V HN 0.269 8.459 8.190 -0.000 0.000 0.439 4 P HA 0.319 4.739 4.420 -0.000 0.000 0.271 4 P C 0.826 178.126 177.300 -0.000 0.000 1.218 4 P CA -0.264 62.836 63.100 -0.000 0.000 0.780 4 P CB 1.293 32.993 31.700 -0.000 0.000 0.901 5 A N 2.528 125.348 122.820 -0.000 0.000 1.968 5 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 5 A C 1.068 178.652 177.584 -0.000 0.000 1.169 5 A CA 0.805 52.842 52.037 -0.000 0.000 0.638 5 A CB -0.526 18.474 19.000 -0.000 0.000 0.812 5 A HN 0.578 8.728 8.150 -0.000 0.000 0.446 6 I N 0.430 121.000 120.570 -0.000 0.000 2.330 6 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 6 I C -0.137 175.980 176.117 -0.000 0.000 1.001 6 I CA -0.371 60.929 61.300 -0.000 0.000 1.193 6 I CB 1.463 39.463 38.000 -0.000 0.000 1.345 6 I HN 0.241 8.451 8.210 -0.000 0.000 0.461 7 Q N 6.895 126.695 119.800 -0.000 0.000 2.332 7 Q HA 0.260 4.600 4.340 -0.000 0.000 0.263 7 Q C -2.090 173.910 176.000 -0.000 0.000 0.979 7 Q CA -1.462 54.341 55.803 -0.000 0.000 0.885 7 Q CB 0.860 29.598 28.738 -0.000 0.000 1.218 7 Q HN 0.365 8.635 8.270 -0.000 0.000 0.405 8 P HA 0.119 4.539 4.420 -0.000 0.000 0.277 8 P C -1.473 175.827 177.300 -0.000 0.000 1.240 8 P CA -0.390 62.710 63.100 -0.000 0.000 0.798 8 P CB 0.925 32.625 31.700 -0.000 0.000 0.979 9 V N 3.837 123.751 119.914 -0.000 0.000 2.483 9 V HA 0.501 4.621 4.120 -0.000 0.000 0.297 9 V C -0.812 175.282 176.094 -0.000 0.000 1.027 9 V CA -0.655 61.645 62.300 -0.000 0.000 0.855 9 V CB 0.830 32.653 31.823 -0.000 0.000 0.995 9 V HN 0.397 8.587 8.190 -0.000 0.000 0.424 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