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 2q7c_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQIEDKIE EIESKQKKIE NEIARIKKLL QLTVWGIKQL QARIL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.300 176.300 0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 0.000 0.000 0.687 2 M N 1.071 120.671 119.600 0.000 0.000 2.229 2 M HA -0.042 4.433 4.480 -0.009 0.000 0.264 2 M C 1.839 178.140 176.300 0.000 0.000 1.063 2 M CA 1.294 56.595 55.300 0.000 0.000 1.114 2 M CB 0.052 32.652 32.600 0.000 0.000 1.387 2 M HN 0.035 nan 8.290 nan 0.000 0.420 3 K N 0.394 120.794 120.400 0.000 0.000 2.026 3 K HA -0.191 4.123 4.320 -0.009 0.000 0.208 3 K C 1.840 178.440 176.600 0.000 0.000 1.048 3 K CA 1.600 57.887 56.287 0.000 0.000 0.929 3 K CB -0.279 32.221 32.500 0.000 0.000 0.713 3 K HN 0.441 nan 8.250 nan 0.000 0.439 4 Q N 0.291 120.091 119.800 0.000 0.000 2.096 4 Q HA -0.125 4.209 4.340 -0.009 0.000 0.204 4 Q C 2.219 178.219 176.000 0.000 0.000 0.982 4 Q CA 1.395 57.198 55.803 0.000 0.000 0.850 4 Q CB -0.073 28.665 28.738 0.000 0.000 0.901 4 Q HN 0.300 nan 8.270 nan 0.000 0.422 5 I N 0.533 121.103 120.570 0.000 0.000 2.127 5 I HA -0.322 3.842 4.170 -0.009 0.000 0.241 5 I C 2.070 178.187 176.117 0.000 0.000 1.075 5 I CA 1.548 62.849 61.300 0.000 0.000 1.334 5 I CB -0.273 37.727 38.000 0.000 0.000 1.040 5 I HN 0.254 nan 8.210 nan 0.000 0.405 6 E N 0.561 120.761 120.200 0.000 0.000 2.077 6 E HA -0.239 4.105 4.350 -0.009 0.000 0.193 6 E C 1.775 178.376 176.600 0.001 0.000 0.989 6 E CA 1.416 57.816 56.400 0.000 0.000 0.800 6 E CB -0.076 29.625 29.700 0.000 0.000 0.746 6 E HN 0.438 nan 8.360 nan 0.000 0.452 7 D N 0.359 120.759 120.400 0.001 0.000 2.097 7 D HA -0.153 4.482 4.640 -0.009 0.000 0.195 7 D C 1.853 178.153 176.300 0.001 0.000 0.989 7 D CA 1.055 55.055 54.000 0.001 0.000 0.827 7 D CB -0.083 40.718 40.800 0.001 0.000 0.966 7 D HN -0.084 nan 8.370 nan 0.000 0.456 8 K N 0.850 121.250 120.400 0.001 0.000 2.057 8 K HA -0.011 4.303 4.320 -0.009 0.000 0.207 8 K C 2.068 178.668 176.600 0.001 0.000 1.049 8 K CA 0.700 56.988 56.287 0.001 0.000 0.931 8 K CB -0.596 31.905 32.500 0.001 0.000 0.714 8 K HN 0.148 nan 8.250 nan 0.000 0.440 9 I N 0.825 121.396 120.570 0.001 0.000 2.151 9 I HA -0.300 3.864 4.170 -0.009 0.000 0.243 9 I C 2.496 178.613 176.117 0.001 0.000 1.080 9 I CA 1.820 63.120 61.300 0.001 0.000 1.339 9 I CB -0.348 37.653 38.000 0.001 0.000 1.039 9 I HN 0.422 nan 8.210 nan 0.000 0.409 10 E N 1.221 121.422 120.200 0.001 0.000 2.110 10 E HA -0.254 4.090 4.350 -0.009 0.000 0.193 10 E C 1.961 178.562 176.600 0.001 0.000 0.988 10 E CA 1.394 57.795 56.400 0.001 0.000 0.804 10 E CB 0.034 29.735 29.700 0.001 0.000 0.745 10 E HN 0.538 nan 8.360 nan 0.000 0.458 11 E N 0.378 120.579 120.200 0.001 0.000 2.077 11 E HA -0.175 4.170 4.350 -0.009 0.000 0.193 11 E C 2.212 178.813 176.600 0.001 0.000 0.989 11 E CA 1.299 57.700 56.400 0.001 0.000 0.800 11 E CB -0.100 29.600 29.700 0.001 0.000 0.746 11 E HN 0.382 nan 8.360 nan 0.000 0.452 12 I N 1.272 121.843 120.570 0.001 0.000 2.252 12 I HA -0.238 3.926 4.170 -0.009 0.000 0.245 12 I C 2.188 178.306 176.117 0.001 0.000 1.102 12 I CA 1.221 62.522 61.300 0.001 0.000 1.385 12 I CB -0.188 37.812 38.000 0.001 0.000 1.064 12 I HN 0.070 nan 8.210 nan 0.000 0.414 13 E N 0.149 120.350 120.200 0.001 0.000 2.106 13 E HA -0.213 4.132 4.350 -0.009 0.000 0.192 13 E C 2.258 178.859 176.600 0.001 0.000 0.984 13 E CA 1.474 57.874 56.400 0.001 0.000 0.806 13 E CB -0.143 29.558 29.700 0.001 0.000 0.750 13 E HN 0.364 nan 8.360 nan 0.000 0.458 14 S N 1.178 116.879 115.700 0.001 0.000 2.356 14 S HA -0.235 4.230 4.470 -0.009 0.000 0.223 14 S C 2.012 176.613 174.600 0.002 0.000 1.032 14 S CA 1.775 59.976 58.200 0.001 0.000 1.005 14 S CB -0.060 63.141 63.200 0.001 0.000 0.867 14 S HN 0.009 nan 8.310 nan 0.000 0.449 15 K N 1.105 121.506 120.400 0.002 0.000 2.097 15 K HA -0.006 4.308 4.320 -0.009 0.000 0.206 15 K C 2.328 178.929 176.600 0.002 0.000 1.049 15 K CA 1.726 58.014 56.287 0.002 0.000 0.933 15 K CB -0.684 31.817 32.500 0.002 0.000 0.717 15 K HN 0.562 nan 8.250 nan 0.000 0.442 16 Q N -0.015 119.786 119.800 0.002 0.000 2.084 16 Q HA -0.205 4.129 4.340 -0.009 0.000 0.202 16 Q C 1.801 177.802 176.000 0.002 0.000 0.978 16 Q CA 1.907 57.711 55.803 0.002 0.000 0.844 16 Q CB -0.125 28.614 28.738 0.001 0.000 0.898 16 Q HN 0.188 nan 8.270 nan 0.000 0.426 17 K N 0.781 121.182 120.400 0.002 0.000 2.032 17 K HA -0.173 4.141 4.320 -0.009 0.000 0.209 17 K C 1.685 178.287 176.600 0.003 0.000 1.048 17 K CA 1.767 58.055 56.287 0.002 0.000 0.927 17 K CB 0.023 32.524 32.500 0.002 0.000 0.712 17 K HN 0.079 nan 8.250 nan 0.000 0.441 18 K N 0.079 120.480 120.400 0.003 0.000 2.097 18 K HA -0.094 4.221 4.320 -0.009 0.000 0.206 18 K C 2.196 178.798 176.600 0.003 0.000 1.049 18 K CA 1.653 57.941 56.287 0.003 0.000 0.933 18 K CB -0.268 32.233 32.500 0.003 0.000 0.717 18 K HN 0.190 nan 8.250 nan 0.000 0.442 19 I N 1.558 122.130 120.570 0.003 0.000 2.179 19 I HA -0.280 3.885 4.170 -0.009 0.000 0.242 19 I C 2.208 178.327 176.117 0.003 0.000 1.088 19 I CA 1.458 62.759 61.300 0.003 0.000 1.357 19 I CB -0.279 37.722 38.000 0.003 0.000 1.051 19 I HN 0.209 nan 8.210 nan 0.000 0.409 20 E N 0.744 120.945 120.200 0.003 0.000 2.097 20 E HA -0.246 4.099 4.350 -0.009 0.000 0.196 20 E C 1.907 178.510 176.600 0.004 0.000 1.000 20 E CA 1.396 57.798 56.400 0.003 0.000 0.804 20 E CB -0.192 29.509 29.700 0.003 0.000 0.740 20 E HN 0.456 nan 8.360 nan 0.000 0.454 21 N N 0.708 119.410 118.700 0.004 0.000 2.166 21 N HA -0.177 4.558 4.740 -0.009 0.000 0.186 21 N C 1.740 177.253 175.510 0.006 0.000 1.019 21 N CA 1.017 54.069 53.050 0.005 0.000 0.856 21 N CB -0.208 38.282 38.487 0.005 0.000 0.993 21 N HN 0.134 nan 8.380 nan 0.000 0.426 22 E N 0.860 121.063 120.200 0.005 0.000 2.051 22 E HA 0.017 4.361 4.350 -0.009 0.000 0.192 22 E C 2.000 178.604 176.600 0.007 0.000 0.991 22 E CA 0.690 57.093 56.400 0.006 0.000 0.799 22 E CB -0.240 29.463 29.700 0.005 0.000 0.748 22 E HN 0.304 nan 8.360 nan 0.000 0.449 23 I N 0.286 120.859 120.570 0.006 0.000 2.208 23 I HA -0.332 3.833 4.170 -0.009 0.000 0.245 23 I C 2.309 178.431 176.117 0.007 0.000 1.097 23 I CA 1.187 62.491 61.300 0.006 0.000 1.363 23 I CB -0.375 37.628 38.000 0.005 0.000 1.051 23 I HN 0.182 nan 8.210 nan 0.000 0.413 24 A N 0.568 123.392 122.820 0.007 0.000 1.902 24 A HA -0.246 4.069 4.320 -0.009 0.000 0.217 24 A C 2.318 179.908 177.584 0.011 0.000 1.181 24 A CA 1.784 53.826 52.037 0.008 0.000 0.623 24 A CB -0.491 18.513 19.000 0.007 0.000 0.818 24 A HN 0.272 nan 8.150 nan 0.000 0.443 25 R N 0.408 120.914 120.500 0.011 0.000 2.073 25 R HA -0.038 4.296 4.340 -0.009 0.000 0.234 25 R C 1.770 178.079 176.300 0.015 0.000 1.134 25 R CA 1.960 58.068 56.100 0.013 0.000 0.952 25 R CB -0.926 29.381 30.300 0.011 0.000 0.850 25 R HN 0.551 nan 8.270 nan 0.000 0.433 26 I N 0.520 121.098 120.570 0.013 0.000 2.226 26 I HA -0.309 3.856 4.170 -0.009 0.000 0.245 26 I C 2.052 178.179 176.117 0.017 0.000 1.100 26 I CA 1.657 62.965 61.300 0.014 0.000 1.374 26 I CB -0.241 37.765 38.000 0.011 0.000 1.057 26 I HN 0.199 nan 8.210 nan 0.000 0.413 27 K N 0.815 121.224 120.400 0.015 0.000 2.057 27 K HA -0.173 4.142 4.320 -0.009 0.000 0.207 27 K C 2.087 178.702 176.600 0.024 0.000 1.049 27 K CA 1.249 57.546 56.287 0.017 0.000 0.931 27 K CB -0.115 32.392 32.500 0.012 0.000 0.714 27 K HN 0.275 nan 8.250 nan 0.000 0.440 28 K N 0.964 121.379 120.400 0.025 0.000 2.009 28 K HA -0.127 4.188 4.320 -0.009 0.000 0.210 28 K C 2.159 178.786 176.600 0.045 0.000 1.049 28 K CA 1.380 57.688 56.287 0.035 0.000 0.929 28 K CB -0.372 32.148 32.500 0.032 0.000 0.714 28 K HN 0.077 nan 8.250 nan 0.000 0.440 29 L N 0.835 122.079 121.223 0.036 0.000 2.081 29 L HA -0.235 4.100 4.340 -0.009 0.000 0.212 29 L C 2.479 179.374 176.870 0.041 0.000 1.080 29 L CA 0.648 55.509 54.840 0.036 0.000 0.754 29 L CB -0.452 41.622 42.059 0.024 0.000 0.893 29 L HN 0.143 nan 8.230 nan 0.000 0.433 30 L N -0.374 120.871 121.223 0.037 0.000 2.056 30 L HA -0.213 4.122 4.340 -0.009 0.000 0.207 30 L C 2.622 179.526 176.870 0.056 0.000 1.078 30 L CA 1.662 56.525 54.840 0.039 0.000 0.749 30 L CB -0.751 41.325 42.059 0.028 0.000 0.901 30 L HN 0.286 nan 8.230 nan 0.000 0.433 31 Q N -0.859 118.976 119.800 0.059 0.000 2.096 31 Q HA -0.223 4.112 4.340 -0.009 0.000 0.204 31 Q C 2.278 178.366 176.000 0.146 0.000 0.982 31 Q CA 1.786 57.636 55.803 0.078 0.000 0.850 31 Q CB -0.118 28.655 28.738 0.059 0.000 0.901 31 Q HN 0.520 nan 8.270 nan 0.000 0.422 32 L N 0.133 121.443 121.223 0.145 0.000 2.093 32 L HA -0.150 4.184 4.340 -0.009 0.000 0.208 32 L C 2.751 179.697 176.870 0.126 0.000 1.085 32 L CA 1.615 56.561 54.840 0.177 0.000 0.755 32 L CB -0.697 41.427 42.059 0.108 0.000 0.904 32 L HN 0.452 nan 8.230 nan 0.000 0.435 33 T N -3.378 111.226 114.554 0.084 0.000 2.777 33 T HA -0.123 4.221 4.350 -0.009 0.000 0.266 33 T C 1.826 176.573 174.700 0.079 0.000 1.040 33 T CA 1.116 63.250 62.100 0.057 0.000 1.141 33 T CB -0.692 68.198 68.868 0.037 0.000 0.868 33 T HN 0.063 nan 8.240 nan 0.000 0.444 34 V N -0.105 119.870 119.914 0.102 0.000 2.343 34 V HA -0.094 4.020 4.120 -0.009 0.000 0.247 34 V C 2.311 178.516 176.094 0.185 0.000 1.051 34 V CA 1.723 64.089 62.300 0.110 0.000 1.036 34 V CB -0.884 30.991 31.823 0.087 0.000 0.654 34 V HN 0.677 nan 8.190 nan 0.000 0.451 35 W N 1.527 122.827 121.300 -0.000 0.000 2.358 35 W HA -0.062 4.598 4.660 -0.000 0.000 0.303 35 W C 2.352 178.871 176.519 -0.000 0.000 1.208 35 W CA 1.568 58.913 57.345 -0.000 0.000 1.274 35 W CB -1.105 28.355 29.460 -0.000 0.000 1.138 35 W HN 0.261 nan 8.180 nan 0.000 0.515 36 G N 0.768 109.601 108.800 0.055 0.000 2.440 36 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.218 36 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.218 36 G C 1.689 176.587 174.900 -0.003 0.000 1.154 36 G CA 1.438 46.502 45.100 -0.061 0.000 0.767 36 G HN 0.325 nan 8.290 nan 0.000 0.552 37 I N 0.341 120.936 120.570 0.043 0.000 2.179 37 I HA -0.172 3.992 4.170 -0.009 0.000 0.242 37 I C 2.823 178.975 176.117 0.059 0.000 1.088 37 I CA 1.340 62.666 61.300 0.044 0.000 1.357 37 I CB -0.133 37.897 38.000 0.048 0.000 1.051 37 I HN 0.119 nan 8.210 nan 0.000 0.409 38 K N 0.278 120.741 120.400 0.106 0.000 2.097 38 K HA -0.191 4.124 4.320 -0.009 0.000 0.205 38 K C 2.153 178.820 176.600 0.111 0.000 1.050 38 K CA 1.209 57.567 56.287 0.119 0.000 0.938 38 K CB -0.185 32.413 32.500 0.164 0.000 0.718 38 K HN 0.407 nan 8.250 nan 0.000 0.442 39 Q N 0.799 120.663 119.800 0.106 0.000 2.061 39 Q HA -0.133 4.202 4.340 -0.009 0.000 0.204 39 Q C 2.192 178.199 176.000 0.012 0.000 0.984 39 Q CA 1.310 57.135 55.803 0.036 0.000 0.846 39 Q CB -0.152 28.541 28.738 -0.076 0.000 0.902 39 Q HN 0.273 nan 8.270 nan 0.000 0.421 40 L N 0.389 121.614 121.223 0.003 0.000 2.083 40 L HA -0.237 4.098 4.340 -0.009 0.000 0.209 40 L C 2.444 179.320 176.870 0.011 0.000 1.083 40 L CA 1.203 56.043 54.840 -0.001 0.000 0.752 40 L CB -0.308 41.748 42.059 -0.004 0.000 0.899 40 L HN 0.282 nan 8.230 nan 0.000 0.433 41 Q N -0.337 119.477 119.800 0.023 0.000 2.050 41 Q HA -0.199 4.135 4.340 -0.009 0.000 0.202 41 Q C 2.428 178.442 176.000 0.024 0.000 0.980 41 Q CA 1.664 57.481 55.803 0.024 0.000 0.840 41 Q CB -0.326 28.430 28.738 0.031 0.000 0.898 41 Q HN 0.567 nan 8.270 nan 0.000 0.424 42 A N 0.978 123.817 122.820 0.032 0.000 2.015 42 A HA -0.170 4.145 4.320 -0.009 0.000 0.219 42 A C 2.005 179.601 177.584 0.021 0.000 1.163 42 A CA 1.182 53.238 52.037 0.031 0.000 0.646 42 A CB -0.338 18.689 19.000 0.045 0.000 0.806 42 A HN 0.185 nan 8.150 nan 0.000 0.448 43 R N -0.559 119.950 120.500 0.015 0.000 2.080 43 R HA 0.083 4.418 4.340 -0.009 0.000 0.222 43 R C 1.856 178.159 176.300 0.005 0.000 1.107 43 R CA 1.146 57.250 56.100 0.007 0.000 0.980 43 R CB -0.266 30.033 30.300 -0.001 0.000 0.879 43 R HN 0.505 nan 8.270 nan 0.000 0.439 44 I N 1.081 121.655 120.570 0.006 0.000 2.286 44 I HA -0.208 3.957 4.170 -0.009 0.000 0.248 44 I C 0.921 177.042 176.117 0.007 0.000 1.115 44 I CA 0.889 62.192 61.300 0.005 0.000 1.392 44 I CB 0.019 38.022 38.000 0.005 0.000 1.065 44 I HN 0.089 nan 8.210 nan 0.000 0.418 45 L N 0.000 121.229 121.223 0.009 0.000 2.949 45 L HA 0.000 4.335 4.340 -0.009 0.000 0.249 45 L CA 0.000 54.846 54.840 0.009 0.000 0.813 45 L CB 0.000 42.066 42.059 0.012 0.000 0.961 45 L HN 0.000 nan 8.230 nan 0.000 0.502