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 1y04_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMNAPARAA AKTAADALAA AKKTAADAAA AAAAA 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 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 0.418 116.118 115.700 -0.000 0.000 2.348 2 S HA -0.152 4.318 4.470 -0.000 0.000 0.221 2 S C 0.692 175.292 174.600 -0.000 0.000 1.033 2 S CA 1.044 59.245 58.200 -0.000 0.000 1.010 2 S CB 0.404 63.604 63.200 -0.000 0.000 0.891 2 S HN -0.137 8.173 8.310 -0.000 0.000 0.442 3 M N 2.813 122.413 119.600 -0.000 0.000 2.188 3 M HA -0.019 4.461 4.480 -0.000 0.000 0.357 3 M C -1.084 175.216 176.300 -0.000 0.000 1.204 3 M CA -0.310 54.990 55.300 -0.000 0.000 1.095 3 M CB 0.667 33.267 32.600 -0.000 0.000 1.604 3 M HN -0.619 7.671 8.290 -0.000 0.000 0.464 4 N N 3.691 122.391 118.700 -0.000 0.000 2.411 4 N HA 0.020 4.760 4.740 -0.000 0.000 0.259 4 N C -0.250 175.260 175.510 -0.000 0.000 1.103 4 N CA -0.037 53.013 53.050 -0.000 0.000 0.954 4 N CB 1.634 40.121 38.487 -0.000 0.000 1.085 4 N HN 0.377 8.757 8.380 -0.000 0.000 0.485 5 A N 7.954 130.774 122.820 -0.000 0.000 1.855 5 A HA 0.017 4.337 4.320 -0.000 0.000 0.215 5 A C -0.619 176.965 177.584 -0.000 0.000 1.191 5 A CA 3.768 55.805 52.037 -0.000 0.000 0.613 5 A CB -2.026 16.974 19.000 -0.000 0.000 0.829 5 A HN 0.700 8.850 8.150 -0.000 0.000 0.442 6 P HA -0.235 4.185 4.420 -0.000 0.000 0.215 6 P C 1.186 178.486 177.300 -0.000 0.000 1.157 6 P CA 2.631 65.731 63.100 -0.000 0.000 0.868 6 P CB -0.543 31.157 31.700 -0.000 0.000 0.788 7 A N -3.242 119.578 122.820 -0.000 0.000 1.933 7 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 7 A C 2.359 179.943 177.584 -0.000 0.000 1.175 7 A CA 2.744 54.781 52.037 -0.000 0.000 0.628 7 A CB -0.577 18.423 19.000 -0.000 0.000 0.814 7 A HN -0.564 7.782 8.150 -0.000 -0.196 0.444 8 R N -1.031 119.469 120.500 -0.000 0.000 2.083 8 R HA -0.360 3.980 4.340 -0.000 0.000 0.237 8 R C 1.868 178.168 176.300 -0.000 0.000 1.137 8 R CA 3.261 59.361 56.100 -0.000 0.000 0.951 8 R CB -0.053 30.247 30.300 -0.000 0.000 0.851 8 R HN -0.320 7.847 8.270 -0.000 0.103 0.434 9 A N -3.993 118.827 122.820 -0.000 0.000 1.970 9 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 9 A C 1.279 178.863 177.584 -0.000 0.000 1.170 9 A CA 2.084 54.121 52.037 -0.000 0.000 0.645 9 A CB -0.237 18.763 19.000 -0.000 0.000 0.816 9 A HN -0.724 7.426 8.150 -0.000 0.000 0.447 10 A N -1.533 121.287 122.820 -0.000 0.000 1.854 10 A HA -0.238 4.082 4.320 -0.000 0.000 0.214 10 A C 1.831 179.415 177.584 -0.000 0.000 1.192 10 A CA 2.410 54.447 52.037 -0.000 0.000 0.611 10 A CB -0.014 18.986 19.000 -0.000 0.000 0.832 10 A HN -0.448 7.619 8.150 -0.000 0.083 0.442 11 A N -2.860 119.960 122.820 -0.000 0.000 2.238 11 A HA -0.059 4.261 4.320 -0.000 0.000 0.208 11 A C 1.343 178.927 177.584 -0.000 0.000 1.177 11 A CA 1.488 53.525 52.037 -0.000 0.000 0.804 11 A CB -0.812 18.188 19.000 -0.000 0.000 0.823 11 A HN 0.296 8.336 8.150 -0.000 0.110 0.482 12 K N -1.309 119.091 120.400 -0.000 0.000 2.063 12 K HA -0.319 4.001 4.320 -0.000 0.000 0.208 12 K C 2.037 178.637 176.600 -0.000 0.000 1.048 12 K CA 3.720 60.007 56.287 -0.000 0.000 0.928 12 K CB -0.326 32.174 32.500 -0.000 0.000 0.713 12 K HN -0.062 7.998 8.250 -0.000 0.190 0.442 13 T N -0.355 114.199 114.554 -0.000 0.000 2.788 13 T HA -0.252 4.098 4.350 -0.000 0.000 0.268 13 T C 1.351 176.051 174.700 -0.000 0.000 1.044 13 T CA 4.039 66.139 62.100 -0.000 0.000 1.139 13 T CB -0.699 68.169 68.868 -0.000 0.000 0.867 13 T HN -0.357 7.883 8.240 -0.000 0.000 0.454 14 A N 0.864 123.684 122.820 -0.000 0.000 1.898 14 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 14 A C 1.653 179.237 177.584 -0.000 0.000 1.181 14 A CA 2.531 54.568 52.037 -0.000 0.000 0.620 14 A CB -1.082 17.918 19.000 -0.000 0.000 0.819 14 A HN -0.703 7.345 8.150 -0.000 0.102 0.442 15 A N -2.021 120.799 122.820 -0.000 0.000 1.969 15 A HA -0.324 3.996 4.320 -0.000 0.000 0.218 15 A C 1.948 179.532 177.584 -0.000 0.000 1.169 15 A CA 2.952 54.989 52.037 -0.000 0.000 0.635 15 A CB -0.713 18.287 19.000 -0.000 0.000 0.810 15 A HN 0.144 8.294 8.150 -0.000 0.000 0.445 16 D N -0.866 119.534 120.400 -0.000 0.000 2.097 16 D HA -0.283 4.357 4.640 -0.000 0.000 0.195 16 D C 2.152 178.452 176.300 -0.000 0.000 0.989 16 D CA 3.234 57.234 54.000 -0.000 0.000 0.827 16 D CB -0.131 40.669 40.800 -0.000 0.000 0.966 16 D HN -0.018 8.151 8.370 -0.000 0.201 0.456 17 A N -0.963 121.857 122.820 -0.000 0.000 1.933 17 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 17 A C 2.382 179.966 177.584 -0.000 0.000 1.175 17 A CA 2.728 54.765 52.037 -0.000 0.000 0.628 17 A CB -0.320 18.680 19.000 -0.000 0.000 0.814 17 A HN -0.385 7.765 8.150 -0.000 0.000 0.444 18 L N -2.379 118.844 121.223 -0.000 0.000 2.291 18 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 18 L C 1.549 178.419 176.870 -0.000 0.000 1.120 18 L CA 2.424 57.264 54.840 -0.000 0.000 0.799 18 L CB -0.136 41.923 42.059 -0.000 0.000 0.925 18 L HN -0.252 7.978 8.230 -0.000 0.000 0.446 19 A N -1.492 121.328 122.820 -0.000 0.000 2.067 19 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 19 A C 1.516 179.100 177.584 -0.000 0.000 1.158 19 A CA 2.734 54.771 52.037 -0.000 0.000 0.661 19 A CB -1.273 17.727 19.000 -0.000 0.000 0.801 19 A HN -0.020 7.991 8.150 -0.000 0.140 0.452 20 A N -1.430 121.390 122.820 -0.000 0.000 1.898 20 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 20 A C 1.364 178.948 177.584 -0.000 0.000 1.181 20 A CA 3.075 55.112 52.037 -0.000 0.000 0.620 20 A CB -0.711 18.289 19.000 -0.000 0.000 0.819 20 A HN -0.388 7.612 8.150 -0.000 0.150 0.442 21 A N -2.238 120.582 122.820 -0.000 0.000 1.930 21 A HA -0.055 4.265 4.320 -0.000 0.000 0.215 21 A C 2.175 179.759 177.584 -0.000 0.000 1.176 21 A CA 2.469 54.506 52.037 -0.000 0.000 0.632 21 A CB -0.462 18.538 19.000 -0.000 0.000 0.819 21 A HN -0.492 7.574 8.150 -0.000 0.084 0.445 22 K N -1.544 118.856 120.400 -0.000 0.000 2.147 22 K HA -0.359 3.961 4.320 -0.000 0.000 0.205 22 K C 1.950 178.550 176.600 -0.000 0.000 1.049 22 K CA 3.373 59.660 56.287 -0.000 0.000 0.936 22 K CB -0.230 32.270 32.500 -0.000 0.000 0.722 22 K HN 0.176 8.426 8.250 -0.000 0.000 0.446 23 K N -1.005 119.395 120.400 -0.000 0.000 2.009 23 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 23 K C 2.086 178.686 176.600 -0.000 0.000 1.049 23 K CA 3.309 59.596 56.287 -0.000 0.000 0.929 23 K CB -0.317 32.183 32.500 -0.000 0.000 0.714 23 K HN -0.304 7.933 8.250 -0.000 0.013 0.440 24 T N 0.294 114.848 114.554 -0.000 0.000 2.867 24 T HA -0.293 4.057 4.350 -0.000 0.000 0.268 24 T C 1.905 176.605 174.700 -0.000 0.000 1.057 24 T CA 3.411 65.511 62.100 -0.000 0.000 1.136 24 T CB -0.895 67.973 68.868 -0.000 0.000 0.874 24 T HN -0.643 7.522 8.240 -0.000 0.075 0.466 25 A N 1.081 123.901 122.820 -0.000 0.000 1.877 25 A HA -0.239 4.081 4.320 -0.000 0.000 0.216 25 A C 1.750 179.334 177.584 -0.000 0.000 1.186 25 A CA 2.900 54.937 52.037 -0.000 0.000 0.620 25 A CB -0.996 18.004 19.000 -0.000 0.000 0.822 25 A HN -0.205 7.848 8.150 -0.000 0.097 0.443 26 A N -2.596 120.224 122.820 -0.000 0.000 1.929 26 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 26 A C 1.598 179.182 177.584 -0.000 0.000 1.176 26 A CA 2.623 54.660 52.037 -0.000 0.000 0.628 26 A CB -0.365 18.635 19.000 -0.000 0.000 0.816 26 A HN -0.063 8.087 8.150 -0.000 0.000 0.444 27 D N -0.711 119.689 120.400 -0.000 0.000 2.123 27 D HA -0.361 4.279 4.640 -0.000 0.000 0.196 27 D C 1.823 178.123 176.300 -0.000 0.000 0.992 27 D CA 3.314 57.314 54.000 -0.000 0.000 0.833 27 D CB -0.070 40.730 40.800 -0.000 0.000 0.954 27 D HN 0.262 8.453 8.370 -0.000 0.180 0.455 28 A N -2.106 120.714 122.820 -0.000 0.000 1.978 28 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 28 A C 1.181 178.765 177.584 -0.000 0.000 1.170 28 A CA 2.840 54.877 52.037 -0.000 0.000 0.636 28 A CB -0.751 18.249 19.000 -0.000 0.000 0.810 28 A HN -0.022 8.128 8.150 -0.000 0.000 0.448 29 A N -2.427 120.393 122.820 -0.000 0.000 1.878 29 A HA -0.095 4.225 4.320 -0.000 0.000 0.213 29 A C 1.901 179.485 177.584 -0.000 0.000 1.192 29 A CA 1.976 54.013 52.037 -0.000 0.000 0.619 29 A CB 0.159 19.159 19.000 -0.000 0.000 0.837 29 A HN -0.621 7.411 8.150 -0.000 0.119 0.446 30 A N -1.644 121.176 122.820 -0.000 0.000 1.877 30 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 30 A C 1.757 179.341 177.584 -0.000 0.000 1.186 30 A CA 2.873 54.910 52.037 -0.000 0.000 0.620 30 A CB -0.442 18.558 19.000 -0.000 0.000 0.822 30 A HN 0.230 8.380 8.150 -0.000 0.000 0.443 31 A N -2.642 120.178 122.820 -0.000 0.000 2.119 31 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 31 A C 1.105 178.689 177.584 -0.000 0.000 1.153 31 A CA 1.887 53.924 52.037 -0.000 0.000 0.692 31 A CB -0.380 18.620 19.000 -0.000 0.000 0.799 31 A HN 0.452 8.488 8.150 -0.000 0.114 0.458 32 A N -2.937 119.883 122.820 -0.000 0.000 2.123 32 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 32 A C 0.443 178.027 177.584 -0.000 0.000 1.152 32 A CA 0.916 52.953 52.037 -0.000 0.000 0.728 32 A CB -0.168 18.832 19.000 -0.000 0.000 0.814 32 A HN -0.377 7.620 8.150 -0.000 0.153 0.464 33 A N -1.281 121.539 122.820 -0.000 0.000 1.944 33 A HA 0.076 4.396 4.320 -0.000 0.000 0.209 33 A C 0.718 178.302 177.584 -0.000 0.000 1.328 33 A CA 1.012 53.049 52.037 -0.000 0.000 0.693 33 A CB 1.484 20.484 19.000 -0.000 0.000 0.994 33 A HN -0.572 7.401 8.150 -0.000 0.177 0.485 34 A N 0.085 122.905 122.820 -0.000 0.000 3.056 34 A HA 0.216 4.536 4.320 -0.000 0.000 0.274 34 A C -1.767 175.817 177.584 -0.000 0.000 1.661 34 A CA -0.474 51.563 52.037 -0.000 0.000 1.363 34 A CB -1.379 17.621 19.000 -0.000 0.000 1.139 34 A HN 0.105 8.255 8.150 -0.000 0.000 0.598 35 A N 0.000 122.820 122.820 -0.000 0.000 0.000 35 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 35 A CA 0.000 52.037 52.037 -0.000 0.000 0.000 35 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 35 A HN 0.000 8.108 8.150 -0.000 0.042 0.000