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 2x7a_1_B DATA FIRST_RESID 89 DATA SEQUENCE ATCNHTVXAL XASLDAEKAQ GQKKVEELEG EITTLNHKLQ DASAEVERLR DATA SEQUENCE RENQVLSVR 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 89 A HA 0.000 nan 4.320 nan 0.000 0.244 89 A C 0.000 177.610 177.584 0.043 0.000 1.274 89 A CA 0.000 52.053 52.037 0.027 0.000 0.836 89 A CB 0.000 19.007 19.000 0.012 0.000 0.831 90 T N -0.329 114.241 114.554 0.027 0.000 2.737 90 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 90 T C 1.877 176.618 174.700 0.069 0.000 1.038 90 T CA 1.768 63.889 62.100 0.035 0.000 1.144 90 T CB -0.765 68.110 68.868 0.012 0.000 0.866 90 T HN 0.695 nan 8.240 nan 0.000 0.434 91 C N 2.451 121.779 119.300 0.046 0.000 2.413 91 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 91 C C 2.648 177.668 174.990 0.051 0.000 1.228 91 C CA 0.987 60.031 59.018 0.043 0.000 1.731 91 C CB -1.492 26.263 27.740 0.026 0.000 2.042 91 C HN 0.490 nan 8.230 nan 0.000 0.468 92 N N -0.030 118.701 118.700 0.052 0.000 2.060 92 N HA -0.190 4.550 4.740 -0.000 0.000 0.195 92 N C 1.729 177.274 175.510 0.059 0.000 1.028 92 N CA 1.854 54.932 53.050 0.047 0.000 0.861 92 N CB -1.113 37.401 38.487 0.047 0.000 1.029 92 N HN 0.733 nan 8.380 nan 0.000 0.428 93 H N 0.654 119.724 119.070 -0.000 0.000 2.387 93 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 93 H C 1.128 176.456 175.328 -0.000 0.000 1.090 93 H CA 1.711 57.759 56.048 -0.000 0.000 1.332 93 H CB 0.222 29.984 29.762 -0.000 0.000 1.386 93 H HN 0.188 nan 8.280 nan 0.000 0.516 94 T N 1.055 115.659 114.554 0.084 0.000 2.777 94 T HA -0.022 4.328 4.350 -0.000 0.000 0.266 94 T C 1.417 176.103 174.700 -0.023 0.000 1.040 94 T CA 0.580 62.700 62.100 0.032 0.000 1.141 94 T CB -0.247 68.654 68.868 0.055 0.000 0.868 94 T HN -0.009 nan 8.240 nan 0.000 0.444 101 S N 0.208 115.894 115.700 -0.024 0.000 2.348 101 S HA -0.113 4.357 4.470 -0.000 0.000 0.221 101 S C 1.842 176.435 174.600 -0.012 0.000 1.033 101 S CA 1.728 59.919 58.200 -0.016 0.000 1.010 101 S CB -0.356 62.835 63.200 -0.015 0.000 0.891 101 S HN 0.572 nan 8.310 nan 0.000 0.442 102 L N 2.343 123.558 121.223 -0.013 0.000 2.042 102 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 102 L C 1.715 178.580 176.870 -0.009 0.000 1.076 102 L CA 1.839 56.673 54.840 -0.010 0.000 0.749 102 L CB -0.826 41.227 42.059 -0.010 0.000 0.893 102 L HN 0.164 nan 8.230 nan 0.000 0.432 103 D N -0.428 119.966 120.400 -0.011 0.000 2.084 103 D HA -0.170 4.470 4.640 -0.000 0.000 0.194 103 D C 2.171 178.466 176.300 -0.008 0.000 0.990 103 D CA 1.634 55.628 54.000 -0.010 0.000 0.826 103 D CB -0.192 40.601 40.800 -0.011 0.000 0.971 103 D HN 0.453 nan 8.370 nan 0.000 0.453 104 A N 0.994 123.808 122.820 -0.009 0.000 1.892 104 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 104 A C 2.134 179.715 177.584 -0.006 0.000 1.188 104 A CA 2.252 54.284 52.037 -0.007 0.000 0.631 104 A CB -0.654 18.341 19.000 -0.008 0.000 0.822 104 A HN 0.215 nan 8.150 nan 0.000 0.447 105 E N 0.203 120.399 120.200 -0.006 0.000 2.110 105 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 105 E C 1.906 178.504 176.600 -0.004 0.000 0.988 105 E CA 1.916 58.313 56.400 -0.004 0.000 0.804 105 E CB -0.209 29.488 29.700 -0.004 0.000 0.745 105 E HN 0.652 nan 8.360 nan 0.000 0.458 106 K N -0.064 120.334 120.400 -0.005 0.000 2.031 106 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 106 K C 2.240 178.838 176.600 -0.004 0.000 1.049 106 K CA 0.999 57.283 56.287 -0.004 0.000 0.939 106 K CB -0.270 32.227 32.500 -0.004 0.000 0.717 106 K HN 0.189 nan 8.250 nan 0.000 0.438 107 A N 1.962 124.779 122.820 -0.004 0.000 1.859 107 A HA -0.305 4.015 4.320 -0.000 0.000 0.217 107 A C 2.239 179.821 177.584 -0.003 0.000 1.198 107 A CA 1.942 53.977 52.037 -0.004 0.000 0.629 107 A CB -0.843 18.155 19.000 -0.004 0.000 0.830 107 A HN 0.423 nan 8.150 nan 0.000 0.446 108 Q N -0.501 119.297 119.800 -0.003 0.000 2.112 108 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 108 Q C 2.057 178.055 176.000 -0.002 0.000 0.987 108 Q CA 2.225 58.026 55.803 -0.003 0.000 0.858 108 Q CB -0.633 28.103 28.738 -0.002 0.000 0.905 108 Q HN 0.575 nan 8.270 nan 0.000 0.420 109 G N 1.171 109.970 108.800 -0.002 0.000 2.421 109 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.216 109 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.216 109 G C 1.367 176.266 174.900 -0.002 0.000 1.171 109 G CA 0.986 46.085 45.100 -0.002 0.000 0.775 109 G HN 0.663 nan 8.290 nan 0.000 0.543 110 Q N 0.622 120.421 119.800 -0.002 0.000 2.167 110 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 110 Q C 2.306 178.305 176.000 -0.002 0.000 0.970 110 Q CA 1.711 57.513 55.803 -0.002 0.000 0.855 110 Q CB -0.369 28.368 28.738 -0.002 0.000 0.911 110 Q HN 0.538 nan 8.270 nan 0.000 0.438 111 K N 1.183 121.582 120.400 -0.002 0.000 2.032 111 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 111 K C 2.200 178.799 176.600 -0.002 0.000 1.048 111 K CA 1.849 58.135 56.287 -0.002 0.000 0.927 111 K CB -0.102 32.397 32.500 -0.002 0.000 0.712 111 K HN 0.201 nan 8.250 nan 0.000 0.441 112 K N 0.281 120.681 120.400 -0.001 0.000 2.103 112 K HA -0.051 4.269 4.320 -0.000 0.000 0.204 112 K C 1.891 178.491 176.600 -0.001 0.000 1.052 112 K CA 0.939 57.225 56.287 -0.001 0.000 0.945 112 K CB 0.106 32.606 32.500 -0.001 0.000 0.722 112 K HN 0.038 nan 8.250 nan 0.000 0.443 113 V N 1.722 121.636 119.914 -0.000 0.000 2.295 113 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 113 V C 2.029 178.123 176.094 0.000 0.000 1.049 113 V CA 2.046 64.346 62.300 -0.000 0.000 1.024 113 V CB -0.399 31.424 31.823 -0.000 0.000 0.648 113 V HN 0.417 nan 8.190 nan 0.000 0.447 114 E N -0.091 120.109 120.200 -0.001 0.000 2.038 114 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 114 E C 2.236 178.836 176.600 -0.001 0.000 1.000 114 E CA 1.724 58.123 56.400 -0.001 0.000 0.803 114 E CB -0.179 29.520 29.700 -0.002 0.000 0.750 114 E HN 0.839 nan 8.360 nan 0.000 0.448 115 E N 0.698 120.897 120.200 -0.001 0.000 2.268 115 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 115 E C 1.970 178.570 176.600 -0.000 0.000 0.995 115 E CA 0.581 56.980 56.400 -0.001 0.000 0.836 115 E CB -0.075 29.624 29.700 -0.002 0.000 0.763 115 E HN 0.270 nan 8.360 nan 0.000 0.491 116 L N 0.552 121.775 121.223 0.001 0.000 2.179 116 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 116 L C 2.269 179.141 176.870 0.003 0.000 1.096 116 L CA 1.051 55.892 54.840 0.002 0.000 0.779 116 L CB -0.214 41.846 42.059 0.002 0.000 0.922 116 L HN 0.207 nan 8.230 nan 0.000 0.443 117 E N 0.030 120.232 120.200 0.002 0.000 2.106 117 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 117 E C 2.096 178.698 176.600 0.004 0.000 0.984 117 E CA 0.857 57.259 56.400 0.003 0.000 0.806 117 E CB -0.206 29.496 29.700 0.003 0.000 0.750 117 E HN 0.527 nan 8.360 nan 0.000 0.458 118 G N 1.744 110.544 108.800 0.001 0.000 2.679 118 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.217 118 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.217 118 G C 1.262 176.164 174.900 0.002 0.000 1.267 118 G CA 0.988 46.088 45.100 -0.000 0.000 0.799 118 G HN 0.209 nan 8.290 nan 0.000 0.606 119 E N -0.259 119.943 120.200 0.003 0.000 2.149 119 E HA -0.222 4.128 4.350 -0.000 0.000 0.215 119 E C 2.561 179.168 176.600 0.010 0.000 1.055 119 E CA 1.447 57.850 56.400 0.006 0.000 0.870 119 E CB -0.232 29.471 29.700 0.005 0.000 0.764 119 E HN 0.373 nan 8.360 nan 0.000 0.463 120 I N 0.617 121.193 120.570 0.010 0.000 2.226 120 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 120 I C 2.464 178.593 176.117 0.020 0.000 1.100 120 I CA 1.356 62.664 61.300 0.013 0.000 1.374 120 I CB -1.331 36.675 38.000 0.010 0.000 1.057 120 I HN 0.143 nan 8.210 nan 0.000 0.413 121 T N 0.617 115.182 114.554 0.018 0.000 2.708 121 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 121 T C 1.932 176.656 174.700 0.041 0.000 1.037 121 T CA 2.117 64.232 62.100 0.025 0.000 1.146 121 T CB -0.193 68.684 68.868 0.015 0.000 0.865 121 T HN 0.345 nan 8.240 nan 0.000 0.435 122 T N 2.495 117.064 114.554 0.026 0.000 2.684 122 T HA -0.014 4.336 4.350 -0.000 0.000 0.267 122 T C 1.946 176.686 174.700 0.066 0.000 1.036 122 T CA 0.967 63.086 62.100 0.033 0.000 1.148 122 T CB -0.487 68.386 68.868 0.008 0.000 0.863 122 T HN 0.241 nan 8.240 nan 0.000 0.436 123 L N 0.992 122.242 121.223 0.045 0.000 2.127 123 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 123 L C 2.524 179.424 176.870 0.050 0.000 1.089 123 L CA 1.006 55.872 54.840 0.043 0.000 0.757 123 L CB -0.587 41.487 42.059 0.026 0.000 0.899 123 L HN 0.229 nan 8.230 nan 0.000 0.434 124 N N -1.004 117.728 118.700 0.054 0.000 2.166 124 N HA -0.211 4.529 4.740 -0.000 0.000 0.186 124 N C 1.812 177.358 175.510 0.059 0.000 1.019 124 N CA 0.956 54.034 53.050 0.046 0.000 0.856 124 N CB -0.296 38.216 38.487 0.042 0.000 0.993 124 N HN 0.391 nan 8.380 nan 0.000 0.426 125 H N 1.162 120.232 119.070 -0.000 0.000 2.326 125 H HA 0.031 4.587 4.556 0.000 0.000 0.301 125 H C 1.458 176.785 175.328 -0.000 0.000 1.081 125 H CA 1.339 57.386 56.048 -0.000 0.000 1.334 125 H CB 0.292 30.054 29.762 -0.000 0.000 1.385 125 H HN 0.117 nan 8.280 nan 0.000 0.504 126 K N 0.373 120.850 120.400 0.128 0.000 2.103 126 K HA -0.111 4.209 4.320 -0.000 0.000 0.207 126 K C 2.371 178.962 176.600 -0.015 0.000 1.048 126 K CA 0.772 57.097 56.287 0.063 0.000 0.930 126 K CB -0.006 32.542 32.500 0.080 0.000 0.716 126 K HN 0.254 nan 8.250 nan 0.000 0.444 127 L N 1.529 122.744 121.223 -0.012 0.000 2.093 127 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 127 L C 2.611 179.450 176.870 -0.052 0.000 1.085 127 L CA 1.528 56.354 54.840 -0.023 0.000 0.755 127 L CB -0.487 41.566 42.059 -0.010 0.000 0.904 127 L HN 0.387 nan 8.230 nan 0.000 0.435 128 Q N -0.266 119.482 119.800 -0.087 0.000 2.119 128 Q HA -0.225 4.115 4.340 -0.000 0.000 0.201 128 Q C 1.434 177.347 176.000 -0.144 0.000 0.972 128 Q CA 1.797 57.530 55.803 -0.117 0.000 0.847 128 Q CB 0.068 28.718 28.738 -0.146 0.000 0.903 128 Q HN 0.483 nan 8.270 nan 0.000 0.433 129 D N 0.701 120.981 120.400 -0.200 0.000 2.097 129 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 129 D C 1.647 177.901 176.300 -0.075 0.000 0.984 129 D CA 1.612 55.520 54.000 -0.154 0.000 0.826 129 D CB -0.270 40.438 40.800 -0.153 0.000 0.973 129 D HN 0.400 nan 8.370 nan 0.000 0.460 130 A N 0.054 122.841 122.820 -0.054 0.000 2.167 130 A HA 0.003 4.323 4.320 -0.000 0.000 0.214 130 A C 2.239 179.806 177.584 -0.029 0.000 1.151 130 A CA 0.818 52.837 52.037 -0.030 0.000 0.735 130 A CB -0.120 18.869 19.000 -0.018 0.000 0.802 130 A HN 0.066 nan 8.150 nan 0.000 0.467 131 S N -0.953 114.724 115.700 -0.037 0.000 2.478 131 S HA 0.223 4.693 4.470 -0.000 0.000 0.222 131 S C 2.080 176.663 174.600 -0.030 0.000 1.008 131 S CA 0.705 58.887 58.200 -0.030 0.000 0.928 131 S CB -0.003 63.179 63.200 -0.031 0.000 0.781 131 S HN 0.735 nan 8.310 nan 0.000 0.518 132 A N 1.261 124.059 122.820 -0.038 0.000 1.903 132 A HA 0.068 4.388 4.320 -0.000 0.000 0.213 132 A C 1.851 179.421 177.584 -0.024 0.000 1.185 132 A CA 1.333 53.351 52.037 -0.032 0.000 0.628 132 A CB -0.525 18.451 19.000 -0.040 0.000 0.830 132 A HN 0.447 nan 8.150 nan 0.000 0.446 133 E N 0.056 120.242 120.200 -0.024 0.000 2.160 133 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 133 E C 1.650 178.242 176.600 -0.013 0.000 0.991 133 E CA 1.575 57.966 56.400 -0.016 0.000 0.810 133 E CB -0.293 29.398 29.700 -0.014 0.000 0.742 133 E HN 0.230 nan 8.360 nan 0.000 0.466 134 V N 1.050 120.956 119.914 -0.014 0.000 2.323 134 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 134 V C 2.448 178.536 176.094 -0.010 0.000 1.041 134 V CA 2.086 64.380 62.300 -0.011 0.000 1.025 134 V CB -0.581 31.235 31.823 -0.011 0.000 0.656 134 V HN 0.477 nan 8.190 nan 0.000 0.451 135 E N 0.465 120.658 120.200 -0.013 0.000 2.097 135 E HA -0.308 4.042 4.350 -0.000 0.000 0.196 135 E C 2.434 179.028 176.600 -0.009 0.000 1.000 135 E CA 1.671 58.065 56.400 -0.011 0.000 0.804 135 E CB -0.190 29.502 29.700 -0.014 0.000 0.740 135 E HN 0.405 nan 8.360 nan 0.000 0.454 136 R N 0.558 121.052 120.500 -0.010 0.000 2.060 136 R HA -0.120 4.220 4.340 -0.000 0.000 0.225 136 R C 2.542 178.838 176.300 -0.006 0.000 1.155 136 R CA 1.086 57.182 56.100 -0.008 0.000 0.930 136 R CB -1.077 29.218 30.300 -0.009 0.000 0.829 136 R HN 0.311 nan 8.270 nan 0.000 0.433 137 L N 2.147 123.366 121.223 -0.006 0.000 2.085 137 L HA -0.255 4.085 4.340 -0.000 0.000 0.218 137 L C 2.801 179.668 176.870 -0.004 0.000 1.080 137 L CA 2.278 57.115 54.840 -0.005 0.000 0.776 137 L CB -0.908 41.148 42.059 -0.005 0.000 0.891 137 L HN 0.326 nan 8.230 nan 0.000 0.437 138 R N -0.991 119.506 120.500 -0.005 0.000 2.070 138 R HA -0.171 4.169 4.340 -0.000 0.000 0.233 138 R C 2.471 178.769 176.300 -0.004 0.000 1.137 138 R CA 1.609 57.707 56.100 -0.005 0.000 0.945 138 R CB -0.266 30.030 30.300 -0.005 0.000 0.845 138 R HN 0.252 nan 8.270 nan 0.000 0.430 139 R N 0.470 120.967 120.500 -0.005 0.000 2.096 139 R HA -0.198 4.142 4.340 -0.000 0.000 0.240 139 R C 2.398 178.696 176.300 -0.003 0.000 1.139 139 R CA 2.180 58.278 56.100 -0.004 0.000 0.952 139 R CB -0.279 30.018 30.300 -0.004 0.000 0.854 139 R HN 0.527 nan 8.270 nan 0.000 0.436 140 E N -0.131 120.067 120.200 -0.003 0.000 2.268 140 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 140 E C 1.300 177.898 176.600 -0.002 0.000 0.995 140 E CA 1.100 57.499 56.400 -0.003 0.000 0.836 140 E CB -0.098 29.600 29.700 -0.003 0.000 0.763 140 E HN 0.212 nan 8.360 nan 0.000 0.491 141 N N 0.781 119.479 118.700 -0.003 0.000 2.166 141 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 141 N C 1.704 177.213 175.510 -0.002 0.000 1.019 141 N CA 1.275 54.324 53.050 -0.002 0.000 0.856 141 N CB -0.299 38.187 38.487 -0.002 0.000 0.993 141 N HN 0.173 nan 8.380 nan 0.000 0.426 142 Q N 0.591 120.390 119.800 -0.002 0.000 2.030 142 Q HA -0.046 4.294 4.340 -0.000 0.000 0.204 142 Q C 2.137 178.136 176.000 -0.002 0.000 0.986 142 Q CA 1.861 57.663 55.803 -0.002 0.000 0.843 142 Q CB -0.871 27.866 28.738 -0.002 0.000 0.904 142 Q HN 0.396 nan 8.270 nan 0.000 0.420 143 V N -0.263 119.650 119.914 -0.002 0.000 2.568 143 V HA -0.223 3.897 4.120 -0.000 0.000 0.253 143 V C 2.069 178.162 176.094 -0.001 0.000 1.072 143 V CA 1.894 64.193 62.300 -0.002 0.000 1.084 143 V CB -0.622 31.200 31.823 -0.002 0.000 0.676 143 V HN 0.278 nan 8.190 nan 0.000 0.469 144 L N -0.185 121.037 121.223 -0.001 0.000 2.046 144 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 144 L C 2.865 179.734 176.870 -0.001 0.000 1.077 144 L CA 2.387 57.226 54.840 -0.001 0.000 0.747 144 L CB -0.663 41.395 42.059 -0.001 0.000 0.896 144 L HN 0.468 nan 8.230 nan 0.000 0.432 145 S N -1.601 114.098 115.700 -0.001 0.000 2.442 145 S HA -0.122 4.348 4.470 -0.000 0.000 0.236 145 S C 2.022 176.621 174.600 -0.001 0.000 1.007 145 S CA 1.063 59.263 58.200 -0.001 0.000 0.965 145 S CB -0.119 63.080 63.200 -0.001 0.000 0.773 145 S HN 0.222 nan 8.310 nan 0.000 0.504 146 V N 0.801 120.715 119.914 -0.001 0.000 2.488 146 V HA 0.237 4.357 4.120 -0.000 0.000 0.246 146 V C 1.330 177.424 176.094 -0.001 0.000 1.046 146 V CA 1.594 63.893 62.300 -0.001 0.000 1.053 146 V CB -0.378 31.444 31.823 -0.001 0.000 0.679 146 V HN 0.777 nan 8.190 nan 0.000 0.458 147 R N 0.000 120.500 120.500 -0.001 0.000 0.000 147 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 147 R CA 0.000 56.100 56.100 -0.001 0.000 0.000 147 R CB 0.000 30.300 30.300 -0.001 0.000 0.000 147 R HN 0.000 nan 8.270 nan 0.000 0.000