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 1yij_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.280 176.300 -0.033 0.000 0.893 4 R CA 0.000 56.064 56.100 -0.061 0.000 0.921 4 R CB 0.000 30.239 30.300 -0.101 0.000 0.687 5 E N 0.564 120.735 120.200 -0.047 0.000 2.272 5 E HA 0.227 4.577 4.350 -0.000 0.000 0.269 5 E C -1.196 175.407 176.600 0.007 0.000 0.877 5 E CA -0.623 55.769 56.400 -0.012 0.000 0.755 5 E CB 2.066 31.752 29.700 -0.024 0.000 1.192 5 E HN 0.567 nan 8.360 nan 0.000 0.422 6 C N 4.955 124.287 119.300 0.052 0.000 2.648 6 C HA 0.035 4.495 4.460 -0.000 0.000 0.406 6 C C 0.965 175.982 174.990 0.045 0.000 1.406 6 C CA -0.245 58.826 59.018 0.087 0.000 1.610 6 C CB -0.937 26.900 27.740 0.161 0.000 2.451 6 C HN 0.721 nan 8.230 nan 0.000 0.608 7 D N 3.124 123.522 120.400 -0.003 0.000 2.403 7 D HA -0.070 4.570 4.640 -0.000 0.000 0.227 7 D C 0.829 177.132 176.300 0.005 0.000 0.995 7 D CA 1.189 55.170 54.000 -0.033 0.000 0.928 7 D CB 0.023 40.783 40.800 -0.066 0.000 0.887 7 D HN 0.896 nan 8.370 nan 0.000 0.529 8 Y N 0.108 120.366 120.300 -0.070 0.000 2.543 8 Y HA -0.038 4.512 4.550 -0.000 0.000 0.249 8 Y C 2.456 178.344 175.900 -0.020 0.000 1.081 8 Y CA 0.755 58.855 58.100 -0.001 0.000 1.336 8 Y CB -0.532 38.018 38.460 0.150 0.000 1.208 8 Y HN 0.130 nan 8.280 nan 0.000 0.502 9 C N -0.265 119.106 119.300 0.118 0.000 2.467 9 C HA 0.457 4.917 4.460 -0.000 0.000 0.279 9 C C 2.050 177.001 174.990 -0.064 0.000 1.347 9 C CA 0.789 59.774 59.018 -0.054 0.000 1.748 9 C CB -0.418 27.397 27.740 0.125 0.000 1.977 9 C HN 0.990 nan 8.230 nan 0.000 0.501 10 G N 0.475 109.276 108.800 0.002 0.000 2.218 10 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.216 10 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.216 10 G C 0.283 175.193 174.900 0.017 0.000 0.994 10 G CA 0.683 45.775 45.100 -0.013 0.000 0.637 10 G HN 1.098 nan 8.290 nan 0.000 0.505 11 T N -0.353 114.233 114.554 0.053 0.000 2.748 11 T HA 0.469 4.819 4.350 -0.000 0.000 0.304 11 T C -0.179 174.553 174.700 0.054 0.000 1.041 11 T CA 0.104 62.239 62.100 0.059 0.000 1.033 11 T CB 1.332 70.255 68.868 0.092 0.000 0.995 11 T HN 0.093 nan 8.240 nan 0.000 0.536 12 D N 0.760 121.188 120.400 0.046 0.000 2.308 12 D HA 0.261 4.901 4.640 -0.000 0.000 0.251 12 D C 0.144 176.475 176.300 0.052 0.000 1.127 12 D CA -0.131 53.892 54.000 0.037 0.000 0.876 12 D CB 0.836 41.652 40.800 0.026 0.000 1.176 12 D HN 0.482 nan 8.370 nan 0.000 0.446 13 I N 2.338 122.940 120.570 0.053 0.000 2.363 13 I HA -0.049 4.121 4.170 -0.000 0.000 0.292 13 I C 0.898 177.048 176.117 0.055 0.000 1.075 13 I CA -0.384 60.957 61.300 0.069 0.000 1.333 13 I CB 0.335 38.386 38.000 0.084 0.000 1.415 13 I HN 0.238 nan 8.210 nan 0.000 0.502 14 E N 10.991 131.224 120.200 0.055 0.000 2.585 14 E HA 0.013 4.363 4.350 -0.000 0.000 0.252 14 E C -2.112 174.514 176.600 0.044 0.000 0.981 14 E CA -1.079 55.347 56.400 0.044 0.000 0.943 14 E CB 0.340 30.065 29.700 0.043 0.000 0.923 14 E HN 0.237 nan 8.360 nan 0.000 0.486 15 P HA 0.043 nan 4.420 nan 0.000 0.265 15 P C 0.418 177.740 177.300 0.037 0.000 1.187 15 P CA 0.940 64.061 63.100 0.036 0.000 0.766 15 P CB 0.648 32.364 31.700 0.026 0.000 0.820 16 G N 0.928 109.752 108.800 0.041 0.000 2.182 16 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.248 16 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.248 16 G C -0.022 174.903 174.900 0.042 0.000 1.042 16 G CA 0.224 45.346 45.100 0.038 0.000 0.775 16 G HN 0.771 nan 8.290 nan 0.000 0.501 17 T N -1.344 113.242 114.554 0.054 0.000 2.816 17 T HA 0.903 5.253 4.350 -0.000 0.000 0.299 17 T C 0.523 175.272 174.700 0.081 0.000 1.230 17 T CA 0.785 62.921 62.100 0.059 0.000 1.007 17 T CB 1.808 70.710 68.868 0.057 0.000 1.289 17 T HN 2.166 nan 8.240 nan 0.000 0.508 18 G N 0.836 109.687 108.800 0.085 0.000 2.781 18 G HA2 0.092 4.052 3.960 -0.000 0.000 0.683 18 G HA3 0.092 4.052 3.960 -0.000 0.000 0.683 18 G C -0.655 174.314 174.900 0.115 0.000 1.390 18 G CA -0.415 44.756 45.100 0.118 0.000 0.850 18 G HN 0.910 nan 8.290 nan 0.000 0.557 19 T N 0.735 115.381 114.554 0.153 0.000 2.907 19 T HA 0.703 5.053 4.350 -0.000 0.000 0.292 19 T C 0.120 174.921 174.700 0.167 0.000 1.043 19 T CA -0.385 61.798 62.100 0.138 0.000 1.003 19 T CB 1.839 70.776 68.868 0.115 0.000 1.084 19 T HN 0.833 nan 8.240 nan 0.000 0.483 20 M N 3.387 123.031 119.600 0.073 0.000 2.134 20 M HA 0.533 5.013 4.480 -0.000 0.000 0.310 20 M C -1.790 174.563 176.300 0.089 0.000 0.966 20 M CA -0.917 54.342 55.300 -0.069 0.000 0.922 20 M CB 0.758 33.164 32.600 -0.322 0.000 1.537 20 M HN 0.645 nan 8.290 nan 0.000 0.424 21 F N 6.450 126.418 119.950 0.031 0.000 2.371 21 F HA 0.452 4.979 4.527 -0.000 0.000 0.363 21 F C -1.084 174.690 175.800 -0.043 0.000 1.122 21 F CA -0.595 57.415 58.000 0.016 0.000 1.129 21 F CB 0.740 39.811 39.000 0.118 0.000 1.173 21 F HN 0.254 nan 8.300 nan 0.000 0.489 22 V N 7.346 126.917 119.914 -0.571 0.000 2.405 22 V HA 0.096 4.216 4.120 -0.000 0.000 0.264 22 V C 0.759 176.336 176.094 -0.861 0.000 1.048 22 V CA -0.465 61.539 62.300 -0.493 0.000 0.966 22 V CB -0.281 31.389 31.823 -0.256 0.000 1.015 22 V HN 0.665 nan 8.190 nan 0.000 0.477 23 H N 3.447 122.134 119.070 -0.638 0.000 2.660 23 H HA 0.088 4.644 4.556 -0.000 0.000 0.374 23 H C 1.168 176.348 175.328 -0.246 0.000 1.291 23 H CA 0.007 55.777 56.048 -0.464 0.000 1.437 23 H CB 1.310 30.976 29.762 -0.161 0.000 1.509 23 H HN 0.543 nan 8.280 nan 0.000 0.614 24 K N 0.587 120.999 120.400 0.020 0.000 2.032 24 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 24 K C 1.172 177.779 176.600 0.011 0.000 1.048 24 K CA 2.161 58.457 56.287 0.014 0.000 0.927 24 K CB -0.113 32.418 32.500 0.052 0.000 0.712 24 K HN 0.629 nan 8.250 nan 0.000 0.441 25 D N -1.791 118.626 120.400 0.028 0.000 2.363 25 D HA -0.005 4.635 4.640 -0.000 0.000 0.220 25 D C 1.144 177.438 176.300 -0.009 0.000 0.994 25 D CA 1.067 55.070 54.000 0.005 0.000 0.890 25 D CB 0.319 41.117 40.800 -0.002 0.000 0.906 25 D HN 0.488 nan 8.370 nan 0.000 0.530 26 G N -0.634 108.160 108.800 -0.010 0.000 2.231 26 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.206 26 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.206 26 G C 0.558 175.448 174.900 -0.018 0.000 0.996 26 G CA 0.124 45.210 45.100 -0.022 0.000 0.645 26 G HN 0.775 nan 8.290 nan 0.000 0.498 27 A N 0.119 122.926 122.820 -0.022 0.000 2.547 27 A HA 0.563 4.883 4.320 -0.000 0.000 0.233 27 A C 0.558 178.176 177.584 0.056 0.000 1.067 27 A CA 1.725 53.732 52.037 -0.049 0.000 0.763 27 A CB 0.271 19.126 19.000 -0.241 0.000 1.007 27 A HN 0.839 nan 8.150 nan 0.000 0.506 28 T N 1.497 116.087 114.554 0.061 0.000 2.824 28 T HA 0.589 4.938 4.350 -0.000 0.000 0.282 28 T C -0.604 174.171 174.700 0.124 0.000 0.993 28 T CA -0.144 62.005 62.100 0.082 0.000 0.967 28 T CB 1.278 70.174 68.868 0.048 0.000 0.960 28 T HN 0.629 nan 8.240 nan 0.000 0.441 29 T N 3.550 118.171 114.554 0.112 0.000 2.892 29 T HA 0.329 4.679 4.350 -0.000 0.000 0.311 29 T C -0.771 173.828 174.700 -0.169 0.000 1.033 29 T CA -0.663 61.447 62.100 0.017 0.000 0.991 29 T CB 0.237 69.158 68.868 0.088 0.000 0.981 29 T HN 0.484 nan 8.240 nan 0.000 0.457 30 H N 2.071 121.049 119.070 -0.154 0.000 2.620 30 H HA 0.488 5.044 4.556 -0.000 0.000 0.313 30 H C -0.540 174.679 175.328 -0.181 0.000 1.075 30 H CA -0.215 55.792 56.048 -0.069 0.000 1.397 30 H CB 0.232 29.987 29.762 -0.011 0.000 1.446 30 H HN 0.465 nan 8.280 nan 0.000 0.493 31 F N 0.809 120.862 119.950 0.171 0.000 2.492 31 F HA 0.195 4.722 4.527 -0.000 0.000 0.327 31 F C 1.128 176.999 175.800 0.119 0.000 1.079 31 F CA -0.838 57.241 58.000 0.132 0.000 0.967 31 F CB 1.236 40.270 39.000 0.057 0.000 1.169 31 F HN 0.699 nan 8.300 nan 0.000 0.472 32 C N -1.367 118.124 119.300 0.319 0.000 2.634 32 C HA 0.508 4.968 4.460 -0.000 0.000 0.268 32 C C 0.558 175.648 174.990 0.166 0.000 1.322 32 C CA 0.231 59.375 59.018 0.209 0.000 1.737 32 C CB -1.577 26.273 27.740 0.183 0.000 1.976 32 C HN 0.739 nan 8.230 nan 0.000 0.547 33 S N -0.243 115.559 115.700 0.170 0.000 2.636 33 S HA 0.435 4.904 4.470 -0.000 0.000 0.266 33 S C 0.408 175.001 174.600 -0.011 0.000 1.147 33 S CA 0.389 58.634 58.200 0.074 0.000 0.815 33 S CB 0.659 63.901 63.200 0.069 0.000 1.119 33 S HN 0.743 nan 8.310 nan 0.000 0.470 34 S N 0.749 116.411 115.700 -0.064 0.000 2.387 34 S HA -0.083 4.387 4.470 -0.000 0.000 0.226 34 S C 1.699 176.207 174.600 -0.154 0.000 1.026 34 S CA 1.090 59.204 58.200 -0.143 0.000 0.972 34 S CB -0.739 62.392 63.200 -0.116 0.000 0.814 34 S HN 0.800 nan 8.310 nan 0.000 0.477 35 K N 0.710 121.057 120.400 -0.088 0.000 2.020 35 K HA -0.167 4.153 4.320 -0.000 0.000 0.212 35 K C 2.141 178.719 176.600 -0.037 0.000 1.050 35 K CA 2.009 58.249 56.287 -0.078 0.000 0.929 35 K CB -0.688 31.759 32.500 -0.089 0.000 0.714 35 K HN 0.512 nan 8.250 nan 0.000 0.443 36 C N 1.046 120.362 119.300 0.028 0.000 2.462 36 C HA -0.045 4.415 4.460 -0.000 0.000 0.278 36 C C 2.386 177.095 174.990 -0.468 0.000 1.253 36 C CA 0.815 59.787 59.018 -0.076 0.000 1.713 36 C CB -0.845 27.043 27.740 0.246 0.000 2.049 36 C HN 0.603 nan 8.230 nan 0.000 0.477 37 E N 0.958 120.807 120.200 -0.584 0.000 2.065 37 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 37 E C 1.890 178.132 176.600 -0.596 0.000 1.016 37 E CA 1.451 57.206 56.400 -1.076 0.000 0.818 37 E CB -0.248 28.859 29.700 -0.989 0.000 0.749 37 E HN 0.613 nan 8.360 nan 0.000 0.453 38 N N 0.621 119.095 118.700 -0.377 0.000 2.142 38 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 38 N C 1.549 176.963 175.510 -0.161 0.000 1.023 38 N CA 1.070 53.978 53.050 -0.238 0.000 0.852 38 N CB -0.452 37.935 38.487 -0.167 0.000 0.998 38 N HN 0.142 nan 8.380 nan 0.000 0.424 39 N N 1.032 119.657 118.700 -0.126 0.000 2.166 39 N HA -0.060 4.680 4.740 -0.000 0.000 0.186 39 N C 1.718 177.227 175.510 -0.001 0.000 1.019 39 N CA 1.273 54.336 53.050 0.021 0.000 0.856 39 N CB -0.181 38.453 38.487 0.245 0.000 0.993 39 N HN 0.243 nan 8.380 nan 0.000 0.426 40 A N 0.848 123.531 122.820 -0.229 0.000 1.877 40 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 40 A C 1.694 179.279 177.584 0.002 0.000 1.186 40 A CA 1.560 53.571 52.037 -0.044 0.000 0.620 40 A CB -0.486 18.469 19.000 -0.075 0.000 0.822 40 A HN 0.163 nan 8.150 nan 0.000 0.443 41 D N 0.056 120.391 120.400 -0.108 0.000 2.221 41 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 41 D C 1.648 177.930 176.300 -0.031 0.000 0.982 41 D CA 0.877 54.821 54.000 -0.094 0.000 0.857 41 D CB -0.239 40.464 40.800 -0.162 0.000 0.934 41 D HN 0.455 nan 8.370 nan 0.000 0.475 42 L N -0.261 120.956 121.223 -0.010 0.000 2.622 42 L HA 0.027 4.367 4.340 -0.000 0.000 0.233 42 L C 1.549 178.448 176.870 0.048 0.000 1.156 42 L CA 0.508 55.360 54.840 0.019 0.000 0.866 42 L CB -0.312 41.768 42.059 0.035 0.000 0.980 42 L HN 0.113 nan 8.230 nan 0.000 0.448 43 G N 0.462 109.302 108.800 0.066 0.000 2.143 43 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.249 43 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.249 43 G C 0.308 175.274 174.900 0.109 0.000 0.981 43 G CA -0.145 45.006 45.100 0.085 0.000 0.665 43 G HN 0.371 nan 8.290 nan 0.000 0.528 44 R N 0.497 121.084 120.500 0.145 0.000 2.490 44 R HA 0.515 4.855 4.340 -0.000 0.000 0.278 44 R C -0.000 176.427 176.300 0.212 0.000 1.069 44 R CA -0.227 55.972 56.100 0.165 0.000 1.080 44 R CB 0.733 31.153 30.300 0.201 0.000 1.030 44 R HN 0.468 nan 8.270 nan 0.000 0.491 45 E N 1.269 121.528 120.200 0.098 0.000 2.158 45 E HA 0.197 4.547 4.350 -0.000 0.000 0.271 45 E C 0.321 176.816 176.600 -0.175 0.000 0.911 45 E CA -0.422 55.975 56.400 -0.005 0.000 0.767 45 E CB 1.813 31.500 29.700 -0.021 0.000 1.120 45 E HN 0.704 nan 8.360 nan 0.000 0.405 46 A N 4.533 127.048 122.820 -0.509 0.000 1.985 46 A HA -0.341 3.979 4.320 -0.000 0.000 0.223 46 A C 1.959 179.296 177.584 -0.412 0.000 1.189 46 A CA 1.848 53.468 52.037 -0.695 0.000 0.658 46 A CB -0.553 17.879 19.000 -0.946 0.000 0.820 46 A HN 0.679 nan 8.150 nan 0.000 0.464 47 R N -0.335 119.999 120.500 -0.277 0.000 2.091 47 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 47 R C 1.325 177.530 176.300 -0.159 0.000 1.136 47 R CA 1.461 57.447 56.100 -0.192 0.000 0.959 47 R CB -0.766 29.456 30.300 -0.130 0.000 0.856 47 R HN 0.596 nan 8.270 nan 0.000 0.437 48 N N 1.089 119.714 118.700 -0.126 0.000 2.550 48 N HA -0.013 4.727 4.740 -0.000 0.000 0.186 48 N C 0.318 175.778 175.510 -0.084 0.000 1.110 48 N CA 0.659 53.663 53.050 -0.076 0.000 0.912 48 N CB 0.125 38.593 38.487 -0.031 0.000 0.968 48 N HN 0.231 nan 8.380 nan 0.000 0.448 49 L N 1.294 122.407 121.223 -0.183 0.000 2.262 49 L HA 0.221 4.561 4.340 -0.000 0.000 0.288 49 L C 1.328 177.978 176.870 -0.368 0.000 1.035 49 L CA -0.311 54.377 54.840 -0.254 0.000 0.820 49 L CB 1.394 43.187 42.059 -0.444 0.000 1.204 49 L HN -0.093 nan 8.230 nan 0.000 0.424 50 E N 3.662 123.783 120.200 -0.133 0.000 2.171 50 E HA -0.207 4.143 4.350 -0.000 0.000 0.197 50 E C 1.543 178.118 176.600 -0.042 0.000 0.997 50 E CA 1.806 58.170 56.400 -0.060 0.000 0.810 50 E CB 0.056 29.787 29.700 0.052 0.000 0.738 50 E HN 0.795 nan 8.360 nan 0.000 0.467 51 W N 0.819 122.133 121.300 0.024 0.000 2.525 51 W HA 0.050 4.710 4.660 -0.000 0.000 0.259 51 W C 0.308 176.846 176.519 0.030 0.000 1.253 51 W CA 0.267 57.629 57.345 0.029 0.000 1.262 51 W CB -1.077 28.406 29.460 0.038 0.000 1.122 51 W HN -0.254 nan 8.180 nan 0.000 0.607 52 T N 3.179 117.378 114.554 -0.591 0.000 2.870 52 T HA -0.039 4.311 4.350 -0.000 0.000 0.300 52 T C 0.820 175.391 174.700 -0.215 0.000 0.989 52 T CA 0.180 61.971 62.100 -0.516 0.000 1.139 52 T CB 1.226 69.641 68.868 -0.754 0.000 0.920 52 T HN -0.095 nan 8.240 nan 0.000 0.537 53 D N 2.429 122.763 120.400 -0.110 0.000 2.123 53 D HA -0.091 4.549 4.640 -0.000 0.000 0.196 53 D C 2.181 178.421 176.300 -0.101 0.000 0.992 53 D CA 1.365 55.327 54.000 -0.064 0.000 0.833 53 D CB -0.256 40.530 40.800 -0.023 0.000 0.954 53 D HN 0.523 nan 8.370 nan 0.000 0.455 54 T N 0.625 115.092 114.554 -0.146 0.000 2.544 54 T HA -0.270 4.080 4.350 -0.000 0.000 0.264 54 T C 1.947 176.560 174.700 -0.145 0.000 1.096 54 T CA 2.395 64.403 62.100 -0.154 0.000 1.181 54 T CB -0.641 68.094 68.868 -0.221 0.000 0.864 54 T HN 0.243 nan 8.240 nan 0.000 0.415 55 A N 2.041 124.747 122.820 -0.189 0.000 1.927 55 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 55 A C 1.625 179.149 177.584 -0.101 0.000 1.185 55 A CA 1.414 53.358 52.037 -0.154 0.000 0.639 55 A CB -0.539 18.344 19.000 -0.195 0.000 0.820 55 A HN 0.487 nan 8.150 nan 0.000 0.451 56 R N 0.000 120.446 120.500 -0.090 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.069 56.100 -0.051 0.000 0.000 56 R CB 0.000 30.281 30.300 -0.032 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000