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 1xh3_1_C DATA FIRST_RESID 1 DATA SEQUENCE LPAVVGLSPG EQEY 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.873 176.870 0.004 0.000 1.165 1 L CA 0.000 54.842 54.840 0.004 0.000 0.813 1 L CB 0.000 42.061 42.059 0.003 0.000 0.961 2 P HA 0.684 nan 4.420 nan 0.000 0.277 2 P C -0.970 176.333 177.300 0.006 0.000 1.271 2 P CA -0.599 62.505 63.100 0.007 0.000 0.795 2 P CB 0.833 32.538 31.700 0.009 0.000 1.101 3 A N 0.088 122.912 122.820 0.006 0.000 2.340 3 A HA 0.522 4.842 4.320 -0.001 0.000 0.268 3 A C -0.363 177.224 177.584 0.004 0.000 1.100 3 A CA -0.548 51.491 52.037 0.004 0.000 0.803 3 A CB 0.440 19.441 19.000 0.002 0.000 1.043 3 A HN 0.338 nan 8.150 nan 0.000 0.488 4 V N 2.926 122.841 119.914 0.001 0.000 2.483 4 V HA 0.479 4.598 4.120 -0.001 0.000 0.297 4 V C -0.200 175.893 176.094 -0.003 0.000 1.027 4 V CA -0.398 61.902 62.300 0.001 0.000 0.855 4 V CB 1.145 32.969 31.823 0.002 0.000 0.995 4 V HN 0.733 nan 8.190 nan 0.000 0.424 5 V N 2.365 122.276 119.914 -0.005 0.000 3.166 5 V HA 1.039 5.158 4.120 -0.001 0.000 0.317 5 V C 0.503 176.590 176.094 -0.010 0.000 1.136 5 V CA -0.057 62.236 62.300 -0.012 0.000 1.035 5 V CB 1.758 33.568 31.823 -0.022 0.000 1.110 5 V HN 1.386 nan 8.190 nan 0.000 0.450 6 G N -0.035 108.756 108.800 -0.015 0.000 2.788 6 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.686 6 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.686 6 G C -0.087 174.807 174.900 -0.008 0.000 1.147 6 G CA -0.200 44.892 45.100 -0.013 0.000 0.755 6 G HN 0.721 nan 8.290 nan 0.000 0.634 7 L N 0.416 121.634 121.223 -0.009 0.000 2.043 7 L HA 0.065 4.405 4.340 -0.001 0.000 0.212 7 L C 1.822 178.690 176.870 -0.003 0.000 1.075 7 L CA 2.207 57.044 54.840 -0.006 0.000 0.752 7 L CB -0.407 41.648 42.059 -0.006 0.000 0.891 7 L HN 0.857 nan 8.230 nan 0.000 0.432 8 S N -3.019 112.680 115.700 -0.001 0.000 2.671 8 S HA 0.371 4.840 4.470 -0.001 0.000 0.277 8 S C -2.132 172.471 174.600 0.004 0.000 1.165 8 S CA -1.198 57.003 58.200 0.002 0.000 0.822 8 S CB 1.526 64.728 63.200 0.003 0.000 1.150 8 S HN -0.267 nan 8.310 nan 0.000 0.479 9 P HA -0.115 nan 4.420 nan 0.000 0.219 9 P C 1.487 178.796 177.300 0.015 0.000 1.158 9 P CA 2.311 65.418 63.100 0.012 0.000 0.895 9 P CB -0.595 31.112 31.700 0.012 0.000 0.792 10 G N -0.276 108.531 108.800 0.012 0.000 2.440 10 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.218 10 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.218 10 G C 1.513 176.420 174.900 0.011 0.000 1.154 10 G CA 0.767 45.875 45.100 0.014 0.000 0.767 10 G HN 0.231 nan 8.290 nan 0.000 0.552 11 E N 0.261 120.463 120.200 0.003 0.000 2.418 11 E HA 0.024 4.373 4.350 -0.001 0.000 0.197 11 E C 2.585 179.175 176.600 -0.016 0.000 1.026 11 E CA 0.392 56.788 56.400 -0.007 0.000 0.862 11 E CB -0.031 29.662 29.700 -0.011 0.000 0.799 11 E HN 0.586 nan 8.360 nan 0.000 0.518 12 Q N -0.009 119.789 119.800 -0.004 0.000 2.435 12 Q HA 0.017 4.357 4.340 -0.001 0.000 0.207 12 Q C -0.056 175.952 176.000 0.015 0.000 0.956 12 Q CA 0.270 56.069 55.803 -0.006 0.000 0.917 12 Q CB 0.224 28.971 28.738 0.016 0.000 0.997 12 Q HN 0.315 nan 8.270 nan 0.000 0.497 13 E N 0.298 120.523 120.200 0.042 0.000 2.398 13 E HA -0.012 4.337 4.350 -0.001 0.000 0.263 13 E C -0.760 175.901 176.600 0.101 0.000 1.046 13 E CA -0.159 56.306 56.400 0.108 0.000 0.908 13 E CB 0.451 30.200 29.700 0.082 0.000 0.963 13 E HN 0.104 nan 8.360 nan 0.000 0.431 14 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 14 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 14 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 14 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758