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 1urf_17_A DATA FIRST_RESID 119 DATA SEQUENCE GIPATNLSRV AGLEKQLAIE LKVKQGAENM IQTYSNGSTK DRKLLLTAQQ DATA SEQUENCE MLQDSKTKID IIRMQLRRAL QADQLENQAA P 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 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 119 G C 0.000 174.900 174.900 0.000 0.000 0.946 119 G CA 0.000 45.100 45.100 0.000 0.000 0.502 120 I N 4.379 124.949 120.570 0.000 0.000 2.662 120 I HA 0.106 4.276 4.170 0.000 0.000 0.285 120 I C -0.469 175.648 176.117 0.000 0.000 1.161 120 I CA -2.090 59.210 61.300 0.000 0.000 1.415 120 I CB -0.421 37.579 38.000 0.000 0.000 1.385 120 I HN 0.075 8.285 8.210 0.000 0.000 0.552 121 P HA 0.002 4.422 4.420 0.000 0.000 0.215 121 P C -1.325 175.975 177.300 0.000 0.000 1.157 121 P CA 0.537 63.637 63.100 0.000 0.000 0.856 121 P CB 0.981 32.681 31.700 0.000 0.000 0.786 122 A N -2.313 120.508 122.820 0.000 0.000 2.547 122 A HA 0.176 4.496 4.320 0.000 0.000 0.300 122 A C -1.129 176.455 177.584 0.000 0.000 1.061 122 A CA 0.619 52.656 52.037 0.000 0.000 0.808 122 A CB 1.418 20.419 19.000 0.000 0.000 1.304 122 A HN -0.390 7.760 8.150 0.000 0.000 0.393 123 T N 2.272 116.826 114.554 0.000 0.000 3.500 123 T HA 0.067 4.417 4.350 0.000 0.000 0.285 123 T C 0.756 175.456 174.700 0.000 0.000 0.851 123 T CA 0.337 62.437 62.100 0.000 0.000 0.962 123 T CB 0.374 69.242 68.868 0.000 0.000 1.195 123 T HN -0.133 8.107 8.240 0.000 0.000 0.576 124 N N 4.500 123.200 118.700 0.000 0.000 2.149 124 N HA -0.171 4.569 4.740 0.000 0.000 0.188 124 N C 1.281 176.791 175.510 0.000 0.000 1.019 124 N CA 2.632 55.682 53.050 0.000 0.000 0.857 124 N CB -1.193 37.294 38.487 0.000 0.000 0.997 124 N HN 0.194 8.575 8.380 0.000 0.000 0.426 125 L N -4.796 116.427 121.223 0.000 0.000 2.127 125 L HA -0.171 4.169 4.340 0.000 0.000 0.211 125 L C 1.868 178.738 176.870 0.000 0.000 1.089 125 L CA 2.643 57.483 54.840 0.000 0.000 0.757 125 L CB -0.957 41.103 42.059 0.000 0.000 0.899 125 L HN -0.191 8.028 8.230 0.000 0.011 0.434 126 S N 0.395 116.095 115.700 0.000 0.000 2.368 126 S HA -0.357 4.113 4.470 0.000 0.000 0.225 126 S C 2.230 176.830 174.600 0.000 0.000 1.030 126 S CA 3.497 61.697 58.200 0.000 0.000 0.999 126 S CB -0.690 62.510 63.200 0.000 0.000 0.844 126 S HN -0.188 7.985 8.310 0.000 0.138 0.459 127 R N 1.577 122.077 120.500 0.000 0.000 2.083 127 R HA -0.227 4.113 4.340 0.000 0.000 0.237 127 R C 2.175 178.475 176.300 0.000 0.000 1.137 127 R CA 2.591 58.691 56.100 0.000 0.000 0.951 127 R CB -0.819 29.481 30.300 0.000 0.000 0.851 127 R HN -0.661 7.519 8.270 0.000 0.090 0.434 128 V N -0.826 119.088 119.914 0.000 0.000 2.343 128 V HA -0.412 3.708 4.120 0.000 0.000 0.247 128 V C 1.916 178.010 176.094 0.000 0.000 1.051 128 V CA 3.338 65.638 62.300 0.000 0.000 1.036 128 V CB -0.943 30.880 31.823 0.000 0.000 0.654 128 V HN -0.695 7.495 8.190 0.000 0.000 0.451 129 A N -0.038 122.783 122.820 0.000 0.000 1.902 129 A HA -0.281 4.039 4.320 0.000 0.000 0.217 129 A C 2.084 179.668 177.584 0.000 0.000 1.181 129 A CA 3.248 55.285 52.037 0.000 0.000 0.623 129 A CB -0.777 18.224 19.000 0.000 0.000 0.818 129 A HN 0.246 8.321 8.150 0.000 0.075 0.443 130 G N -1.671 107.129 108.800 0.000 0.000 2.421 130 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 130 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 130 G C 1.365 176.265 174.900 0.000 0.000 1.171 130 G CA 1.815 46.915 45.100 0.000 0.000 0.775 130 G HN -0.250 8.040 8.290 0.000 0.000 0.543 131 L N 0.476 121.699 121.223 0.000 0.000 2.056 131 L HA -0.381 3.959 4.340 0.000 0.000 0.207 131 L C 1.998 178.868 176.870 0.000 0.000 1.078 131 L CA 2.789 57.629 54.840 0.000 0.000 0.749 131 L CB -0.450 41.609 42.059 0.000 0.000 0.901 131 L HN -0.436 7.794 8.230 0.000 0.000 0.433 132 E N -0.391 119.809 120.200 0.000 0.000 2.051 132 E HA -0.344 4.006 4.350 0.001 0.000 0.192 132 E C 2.160 178.761 176.600 0.001 0.000 0.991 132 E CA 3.319 59.720 56.400 0.001 0.000 0.799 132 E CB -0.092 29.609 29.700 0.001 0.000 0.748 132 E HN 0.106 8.466 8.360 0.000 0.000 0.449 133 K N -1.791 118.609 120.400 0.001 0.000 2.057 133 K HA -0.363 3.958 4.320 0.001 0.000 0.207 133 K C 2.553 179.153 176.600 0.001 0.000 1.049 133 K CA 2.886 59.173 56.287 0.001 0.000 0.931 133 K CB -0.587 31.913 32.500 0.001 0.000 0.714 133 K HN -0.255 7.995 8.250 0.001 0.000 0.440 134 Q N -0.859 118.942 119.800 0.001 0.000 2.096 134 Q HA -0.283 4.057 4.340 0.000 0.000 0.204 134 Q C 2.677 178.677 176.000 0.001 0.000 0.982 134 Q CA 2.647 58.450 55.803 0.000 0.000 0.850 134 Q CB -0.498 28.240 28.738 0.000 0.000 0.901 134 Q HN -0.599 7.672 8.270 0.000 0.000 0.422 135 L N -1.440 119.783 121.223 0.001 0.000 2.046 135 L HA -0.395 3.945 4.340 0.001 0.000 0.208 135 L C 1.902 178.772 176.870 0.001 0.000 1.077 135 L CA 2.839 57.680 54.840 0.001 0.000 0.747 135 L CB -0.766 41.293 42.059 0.001 0.000 0.896 135 L HN -0.403 7.827 8.230 0.001 0.000 0.432 136 A N -0.504 122.317 122.820 0.001 0.000 1.877 136 A HA -0.341 3.980 4.320 0.002 0.000 0.216 136 A C 2.113 179.698 177.584 0.002 0.000 1.186 136 A CA 3.107 55.145 52.037 0.002 0.000 0.620 136 A CB -0.918 18.083 19.000 0.002 0.000 0.822 136 A HN -0.454 7.619 8.150 0.001 0.077 0.443 137 I N -2.135 118.436 120.570 0.002 0.000 2.226 137 I HA -0.602 3.570 4.170 0.002 0.000 0.245 137 I C 2.103 178.221 176.117 0.002 0.000 1.100 137 I CA 4.080 65.381 61.300 0.002 0.000 1.374 137 I CB -0.447 37.554 38.000 0.001 0.000 1.057 137 I HN -0.134 8.077 8.210 0.001 0.000 0.413 138 E N -0.388 119.813 120.200 0.001 0.000 2.058 138 E HA -0.330 4.020 4.350 0.001 0.000 0.194 138 E C 2.819 179.420 176.600 0.002 0.000 0.997 138 E CA 3.039 59.440 56.400 0.001 0.000 0.801 138 E CB -0.545 29.155 29.700 0.001 0.000 0.746 138 E HN -0.364 7.997 8.360 0.001 0.000 0.450 139 L N -1.248 119.976 121.223 0.002 0.000 2.042 139 L HA -0.392 3.950 4.340 0.003 0.000 0.210 139 L C 2.100 178.972 176.870 0.004 0.000 1.076 139 L CA 3.083 57.925 54.840 0.003 0.000 0.749 139 L CB -0.618 41.443 42.059 0.003 0.000 0.893 139 L HN -0.142 8.089 8.230 0.002 0.000 0.432 140 K N -0.204 120.199 120.400 0.004 0.000 2.026 140 K HA -0.320 4.003 4.320 0.006 0.000 0.208 140 K C 2.523 179.126 176.600 0.006 0.000 1.048 140 K CA 3.443 59.733 56.287 0.005 0.000 0.929 140 K CB -0.076 32.427 32.500 0.004 0.000 0.713 140 K HN -0.688 7.556 8.250 0.003 0.007 0.439 141 V N -0.739 119.178 119.914 0.004 0.000 2.307 141 V HA -0.437 3.686 4.120 0.005 0.000 0.245 141 V C 1.780 177.877 176.094 0.004 0.000 1.045 141 V CA 3.615 65.917 62.300 0.004 0.000 1.024 141 V CB -0.816 31.008 31.823 0.001 0.000 0.651 141 V HN -0.115 8.077 8.190 0.003 0.000 0.449 142 K N 0.131 120.533 120.400 0.003 0.000 2.026 142 K HA -0.380 3.941 4.320 0.002 0.000 0.208 142 K C 2.219 178.823 176.600 0.006 0.000 1.048 142 K CA 3.520 59.809 56.287 0.003 0.000 0.929 142 K CB -0.117 32.385 32.500 0.003 0.000 0.713 142 K HN 0.245 8.497 8.250 0.003 0.000 0.439 143 Q N -0.538 119.266 119.800 0.007 0.000 2.050 143 Q HA -0.256 4.261 4.340 0.009 -0.171 0.202 143 Q C 2.710 178.718 176.000 0.013 0.000 0.980 143 Q CA 2.909 58.718 55.803 0.009 0.000 0.840 143 Q CB -0.440 28.303 28.738 0.008 0.000 0.898 143 Q HN 0.029 8.303 8.270 0.006 0.000 0.424 144 G N -2.415 106.393 108.800 0.013 0.000 2.408 144 G HA2 -0.287 3.683 3.960 0.017 0.000 0.217 144 G HA3 -0.287 3.686 3.960 0.021 0.000 0.217 144 G C 0.674 175.588 174.900 0.023 0.000 1.150 144 G CA 1.447 46.558 45.100 0.019 0.000 0.776 144 G HN -0.035 8.261 8.290 0.011 0.000 0.542 145 A N 2.270 125.099 122.820 0.015 0.000 1.898 145 A HA -0.327 3.999 4.320 0.011 0.000 0.216 145 A C 1.778 179.373 177.584 0.018 0.000 1.181 145 A CA 2.688 54.732 52.037 0.011 0.000 0.620 145 A CB -0.425 18.576 19.000 0.001 0.000 0.819 145 A HN -0.022 8.031 8.150 0.011 0.104 0.442 146 E N -1.635 118.575 120.200 0.018 0.000 2.077 146 E HA -0.494 3.868 4.350 0.019 0.000 0.193 146 E C 2.598 179.218 176.600 0.034 0.000 0.989 146 E CA 3.522 59.935 56.400 0.021 0.000 0.800 146 E CB -0.194 29.515 29.700 0.016 0.000 0.746 146 E HN -0.045 8.323 8.360 0.014 0.000 0.452 147 N N -0.101 118.620 118.700 0.036 0.000 2.069 147 N HA -0.335 4.427 4.740 0.037 0.000 0.191 147 N C 2.401 177.957 175.510 0.076 0.000 1.031 147 N CA 2.798 55.874 53.050 0.044 0.000 0.852 147 N CB -0.016 38.492 38.487 0.036 0.000 1.018 147 N HN -0.436 7.961 8.380 0.029 0.000 0.423 148 M N -0.117 119.541 119.600 0.098 0.000 2.086 148 M HA -0.411 4.216 4.480 0.245 0.000 0.261 148 M C 2.016 178.453 176.300 0.228 0.000 1.067 148 M CA 4.429 59.844 55.300 0.191 0.000 1.116 148 M CB 0.049 32.733 32.600 0.141 0.000 1.348 148 M HN -0.633 7.700 8.290 0.070 0.000 0.407 149 I N -0.560 120.071 120.570 0.102 0.000 2.151 149 I HA -0.585 3.614 4.170 0.049 0.000 0.243 149 I C 2.332 178.515 176.117 0.111 0.000 1.080 149 I CA 4.353 65.699 61.300 0.076 0.000 1.339 149 I CB -0.667 37.350 38.000 0.029 0.000 1.039 149 I HN 0.008 8.256 8.210 0.064 0.000 0.409 150 Q N -2.550 117.302 119.800 0.087 0.000 2.119 150 Q HA -0.317 4.057 4.340 0.057 0.000 0.201 150 Q C 1.978 178.022 176.000 0.074 0.000 0.972 150 Q CA 2.747 58.590 55.803 0.066 0.000 0.847 150 Q CB -0.168 28.595 28.738 0.041 0.000 0.903 150 Q HN -0.201 8.113 8.270 0.074 0.000 0.433 151 T N 0.679 115.290 114.554 0.096 0.000 2.652 151 T HA -0.304 4.037 4.350 -0.016 0.000 0.267 151 T C 1.340 176.030 174.700 -0.017 0.000 1.039 151 T CA 4.052 66.165 62.100 0.021 0.000 1.153 151 T CB 0.288 69.148 68.868 -0.013 0.000 0.863 151 T HN -0.368 7.842 8.240 0.122 0.103 0.428 152 Y N -1.663 118.637 120.300 -0.000 0.000 2.184 152 Y HA -0.152 4.398 4.550 -0.000 0.000 0.290 152 Y C 1.665 177.565 175.900 -0.000 0.000 1.129 152 Y CA 2.115 60.215 58.100 -0.000 0.000 1.144 152 Y CB 0.076 38.536 38.460 -0.000 0.000 0.995 152 Y HN -0.431 8.162 8.280 0.521 0.000 0.513 153 S N -0.132 115.673 115.700 0.174 0.000 2.537 153 S HA -0.203 4.319 4.470 0.087 0.000 0.286 153 S C -0.677 173.956 174.600 0.055 0.000 1.299 153 S CA 2.358 60.613 58.200 0.091 0.000 1.067 153 S CB 0.198 63.438 63.200 0.067 0.000 0.864 153 S HN -0.345 8.089 8.310 0.207 0.000 0.494 154 N N 0.984 119.707 118.700 0.040 0.000 2.740 154 N HA -0.333 4.419 4.740 0.020 0.000 0.248 154 N C -1.214 174.303 175.510 0.013 0.000 1.062 154 N CA 1.163 54.227 53.050 0.023 0.000 0.704 154 N CB -1.368 37.130 38.487 0.018 0.000 0.968 154 N HN 0.505 8.911 8.380 0.043 0.000 0.547 155 G N -3.938 104.869 108.800 0.011 0.000 2.299 155 G HA2 -0.034 3.914 3.960 -0.020 0.000 0.312 155 G HA3 -0.034 3.919 3.960 -0.012 0.000 0.312 155 G C -2.522 172.361 174.900 -0.030 0.000 1.654 155 G CA -0.324 44.769 45.100 -0.012 0.000 0.912 155 G HN -0.619 7.685 8.290 0.023 0.000 0.667 156 S N 1.097 116.776 115.700 -0.034 0.000 2.562 156 S HA 0.005 4.457 4.470 -0.030 0.000 0.281 156 S C 0.068 174.609 174.600 -0.097 0.000 1.333 156 S CA 0.901 59.074 58.200 -0.045 0.000 1.052 156 S CB 0.886 64.069 63.200 -0.029 0.000 0.884 156 S HN 0.070 8.365 8.310 -0.026 0.000 0.506 157 T N 3.169 117.641 114.554 -0.136 0.000 3.647 157 T HA 0.051 4.309 4.350 -0.153 0.000 0.301 157 T C -1.589 172.994 174.700 -0.196 0.000 0.876 157 T CA 0.679 62.649 62.100 -0.217 0.000 1.051 157 T CB 0.765 69.392 68.868 -0.400 0.000 1.154 157 T HN 0.075 8.257 8.240 -0.096 0.000 0.547 158 K N -0.224 120.082 120.400 -0.157 0.000 2.770 158 K HA 0.121 4.448 4.320 0.013 0.000 0.289 158 K C -2.335 174.371 176.600 0.176 0.000 1.051 158 K CA -0.699 55.599 56.287 0.018 0.000 0.814 158 K CB 1.726 34.263 32.500 0.061 0.000 1.512 158 K HN -0.335 7.820 8.250 -0.160 0.000 0.368 159 D N 1.419 121.927 120.400 0.180 0.000 2.506 159 D HA -0.065 4.637 4.640 0.102 0.000 0.234 159 D C 1.313 177.719 176.300 0.178 0.000 1.143 159 D CA 0.799 54.883 54.000 0.141 0.000 0.871 159 D CB 0.622 41.473 40.800 0.085 0.000 1.190 159 D HN 0.098 8.557 8.370 0.148 0.000 0.459 160 R N 3.125 123.687 120.500 0.104 0.000 2.193 160 R HA -0.309 4.093 4.340 0.104 0.000 0.229 160 R C 1.769 178.041 176.300 -0.047 0.000 1.110 160 R CA 2.301 58.432 56.100 0.052 0.000 0.988 160 R CB -0.450 29.872 30.300 0.037 0.000 0.871 160 R HN 0.486 8.804 8.270 0.080 0.000 0.458 161 K N 0.023 120.405 120.400 -0.030 0.000 2.074 161 K HA -0.248 4.040 4.320 -0.053 0.000 0.209 161 K C 1.879 178.400 176.600 -0.131 0.000 1.048 161 K CA 3.074 59.326 56.287 -0.058 0.000 0.926 161 K CB -0.591 31.894 32.500 -0.025 0.000 0.713 161 K HN 0.069 8.282 8.250 0.008 0.043 0.444 162 L N -3.077 118.027 121.223 -0.198 0.000 2.056 162 L HA -0.165 4.048 4.340 -0.211 0.000 0.207 162 L C 2.280 178.803 176.870 -0.578 0.000 1.078 162 L CA 2.194 56.820 54.840 -0.358 0.000 0.749 162 L CB -1.432 40.407 42.059 -0.366 0.000 0.901 162 L HN -0.640 7.512 8.230 -0.119 0.007 0.433 163 L N 0.197 120.973 121.223 -0.745 0.000 2.042 163 L HA -0.389 3.539 4.340 -0.685 0.000 0.210 163 L C 1.844 178.565 176.870 -0.248 0.000 1.076 163 L CA 3.216 57.733 54.840 -0.538 0.000 0.749 163 L CB -0.413 41.486 42.059 -0.268 0.000 0.893 163 L HN -0.672 7.068 8.230 -0.672 0.087 0.432 164 L N -3.264 117.853 121.223 -0.175 0.000 2.046 164 L HA -0.452 3.839 4.340 -0.081 0.000 0.208 164 L C 2.239 179.049 176.870 -0.099 0.000 1.077 164 L CA 3.260 58.038 54.840 -0.103 0.000 0.747 164 L CB -0.895 41.120 42.059 -0.073 0.000 0.896 164 L HN -0.167 7.954 8.230 -0.182 0.000 0.432 165 T N 0.819 115.300 114.554 -0.122 0.000 2.720 165 T HA -0.434 3.875 4.350 -0.068 0.000 0.268 165 T C 1.742 176.389 174.700 -0.088 0.000 1.037 165 T CA 4.360 66.403 62.100 -0.095 0.000 1.144 165 T CB -0.638 68.172 68.868 -0.097 0.000 0.864 165 T HN -0.509 7.557 8.240 -0.154 0.082 0.444 166 A N 1.477 124.224 122.820 -0.122 0.000 1.940 166 A HA -0.270 4.012 4.320 -0.064 0.000 0.219 166 A C 1.961 179.512 177.584 -0.056 0.000 1.176 166 A CA 2.978 54.963 52.037 -0.086 0.000 0.631 166 A CB -0.968 17.968 19.000 -0.106 0.000 0.814 166 A HN -0.081 7.879 8.150 -0.184 0.080 0.446 167 Q N -2.020 117.744 119.800 -0.061 0.000 2.061 167 Q HA -0.385 3.937 4.340 -0.029 0.000 0.204 167 Q C 2.612 178.594 176.000 -0.030 0.000 0.984 167 Q CA 3.050 58.830 55.803 -0.039 0.000 0.846 167 Q CB -0.693 28.021 28.738 -0.038 0.000 0.902 167 Q HN -0.485 7.633 8.270 -0.083 0.101 0.421 168 Q N -0.182 119.597 119.800 -0.035 0.000 2.119 168 Q HA -0.242 4.085 4.340 -0.022 0.000 0.201 168 Q C 2.445 178.431 176.000 -0.022 0.000 0.972 168 Q CA 2.667 58.454 55.803 -0.027 0.000 0.847 168 Q CB -0.179 28.542 28.738 -0.029 0.000 0.903 168 Q HN -0.589 7.654 8.270 -0.045 0.000 0.433 169 M N -0.105 119.479 119.600 -0.026 0.000 2.080 169 M HA -0.433 4.037 4.480 -0.017 0.000 0.260 169 M C 2.285 178.577 176.300 -0.014 0.000 1.068 169 M CA 4.138 59.426 55.300 -0.019 0.000 1.109 169 M CB -0.146 32.442 32.600 -0.021 0.000 1.342 169 M HN -0.098 8.092 8.290 -0.034 0.080 0.405 170 L N -0.312 120.903 121.223 -0.014 0.000 2.012 170 L HA -0.280 4.057 4.340 -0.006 0.000 0.210 170 L C 1.757 178.622 176.870 -0.008 0.000 1.073 170 L CA 3.325 58.160 54.840 -0.009 0.000 0.748 170 L CB -0.462 41.592 42.059 -0.008 0.000 0.891 170 L HN 0.095 8.314 8.230 -0.019 0.000 0.431 171 Q N -1.343 118.451 119.800 -0.010 0.000 2.084 171 Q HA -0.433 3.903 4.340 -0.006 0.000 0.202 171 Q C 2.146 178.142 176.000 -0.007 0.000 0.978 171 Q CA 3.503 59.301 55.803 -0.008 0.000 0.844 171 Q CB -0.310 28.422 28.738 -0.010 0.000 0.898 171 Q HN -0.494 7.769 8.270 -0.013 0.000 0.426 172 D N -0.863 119.532 120.400 -0.009 0.000 2.097 172 D HA -0.237 4.399 4.640 -0.007 0.000 0.195 172 D C 2.884 179.181 176.300 -0.006 0.000 0.989 172 D CA 3.193 57.189 54.000 -0.007 0.000 0.827 172 D CB 0.057 40.852 40.800 -0.009 0.000 0.966 172 D HN -0.063 8.301 8.370 -0.011 0.000 0.456 173 S N 1.755 117.452 115.700 -0.005 0.000 2.356 173 S HA -0.313 4.155 4.470 -0.003 0.000 0.223 173 S C 1.850 176.448 174.600 -0.003 0.000 1.032 173 S CA 3.159 61.357 58.200 -0.004 0.000 1.005 173 S CB -0.161 63.038 63.200 -0.003 0.000 0.867 173 S HN -0.007 8.299 8.310 -0.006 0.000 0.449 174 K N 1.441 121.840 120.400 -0.003 0.000 2.103 174 K HA -0.329 3.990 4.320 -0.001 0.000 0.207 174 K C 2.554 179.153 176.600 -0.002 0.000 1.048 174 K CA 3.239 59.525 56.287 -0.002 0.000 0.930 174 K CB -0.274 32.225 32.500 -0.002 0.000 0.716 174 K HN -0.423 7.825 8.250 -0.004 0.000 0.444 175 T N 1.522 116.074 114.554 -0.003 0.000 2.684 175 T HA -0.342 4.006 4.350 -0.003 0.000 0.267 175 T C 1.930 176.628 174.700 -0.002 0.000 1.036 175 T CA 4.399 66.497 62.100 -0.003 0.000 1.148 175 T CB -0.521 68.344 68.868 -0.004 0.000 0.863 175 T HN -0.275 7.868 8.240 -0.004 0.095 0.436 176 K N 1.100 121.499 120.400 -0.002 0.000 2.057 176 K HA -0.267 4.052 4.320 -0.002 0.000 0.207 176 K C 2.466 179.066 176.600 -0.001 0.000 1.049 176 K CA 3.345 59.630 56.287 -0.002 0.000 0.931 176 K CB -0.239 32.260 32.500 -0.002 0.000 0.714 176 K HN -0.723 7.525 8.250 -0.003 0.000 0.440 177 I N -0.013 120.557 120.570 -0.001 0.000 2.226 177 I HA -0.575 3.595 4.170 -0.001 0.000 0.245 177 I C 1.660 177.776 176.117 -0.001 0.000 1.100 177 I CA 4.064 65.364 61.300 -0.001 0.000 1.374 177 I CB -0.558 37.442 38.000 -0.001 0.000 1.057 177 I HN -0.127 8.009 8.210 -0.001 0.073 0.413 178 D N 0.540 120.939 120.400 -0.001 0.000 2.097 178 D HA -0.278 4.361 4.640 -0.001 0.000 0.195 178 D C 2.542 178.841 176.300 -0.001 0.000 0.989 178 D CA 3.746 57.745 54.000 -0.001 0.000 0.827 178 D CB 0.121 40.920 40.800 -0.001 0.000 0.966 178 D HN -0.392 7.969 8.370 -0.001 0.009 0.456 179 I N -0.388 120.181 120.570 -0.001 0.000 2.179 179 I HA -0.508 3.661 4.170 -0.001 0.000 0.242 179 I C 2.241 178.358 176.117 -0.001 0.000 1.088 179 I CA 3.708 65.008 61.300 -0.001 0.000 1.357 179 I CB 0.054 38.053 38.000 -0.001 0.000 1.051 179 I HN -0.704 7.506 8.210 -0.001 0.000 0.409 180 I N -1.289 119.280 120.570 -0.001 0.000 2.226 180 I HA -0.604 3.566 4.170 -0.001 0.000 0.245 180 I C 1.602 177.718 176.117 -0.000 0.000 1.100 180 I CA 3.964 65.263 61.300 -0.001 0.000 1.374 180 I CB -0.632 37.367 38.000 -0.000 0.000 1.057 180 I HN 0.058 8.267 8.210 -0.001 0.000 0.413 181 R N -0.164 120.335 120.500 -0.000 0.000 2.096 181 R HA -0.445 3.895 4.340 -0.000 0.000 0.240 181 R C 2.207 178.506 176.300 -0.000 0.000 1.139 181 R CA 3.625 59.725 56.100 -0.000 0.000 0.952 181 R CB -0.246 30.054 30.300 -0.000 0.000 0.854 181 R HN -0.041 8.115 8.270 -0.000 0.113 0.436 182 M N -0.873 118.726 119.600 -0.000 0.000 2.159 182 M HA -0.299 4.181 4.480 -0.000 0.000 0.263 182 M C 2.091 178.391 176.300 -0.000 0.000 1.063 182 M CA 2.509 57.809 55.300 -0.000 0.000 1.110 182 M CB -0.609 31.991 32.600 -0.001 0.000 1.374 182 M HN -0.532 7.755 8.290 -0.000 0.003 0.411 183 Q N -1.429 118.371 119.800 -0.000 0.000 2.084 183 Q HA -0.320 4.020 4.340 -0.000 0.000 0.202 183 Q C 2.848 178.848 176.000 -0.000 0.000 0.978 183 Q CA 2.807 58.610 55.803 -0.000 0.000 0.844 183 Q CB -0.589 28.149 28.738 -0.000 0.000 0.898 183 Q HN -0.511 7.659 8.270 -0.000 0.100 0.426 184 L N -0.990 120.233 121.223 -0.000 0.000 1.989 184 L HA -0.427 3.913 4.340 -0.000 0.000 0.211 184 L C 2.249 179.119 176.870 -0.000 0.000 1.071 184 L CA 3.082 57.922 54.840 -0.000 0.000 0.749 184 L CB -0.998 41.061 42.059 0.000 0.000 0.890 184 L HN 0.308 8.538 8.230 -0.000 0.000 0.431 185 R N -2.675 117.825 120.500 -0.000 0.000 2.091 185 R HA -0.358 3.982 4.340 0.000 0.000 0.238 185 R C 2.437 178.737 176.300 -0.000 0.000 1.136 185 R CA 2.469 58.569 56.100 -0.000 0.000 0.959 185 R CB -0.914 29.386 30.300 -0.000 0.000 0.856 185 R HN -0.378 7.892 8.270 -0.000 0.000 0.437 186 R N -0.699 119.801 120.500 -0.000 0.000 2.096 186 R HA -0.339 4.001 4.340 -0.000 0.000 0.235 186 R C 1.819 178.119 176.300 -0.000 0.000 1.127 186 R CA 3.196 59.296 56.100 -0.000 0.000 0.968 186 R CB -0.191 30.109 30.300 -0.000 0.000 0.861 186 R HN -0.212 7.975 8.270 -0.000 0.083 0.440 187 A N 0.289 123.109 122.820 -0.000 0.000 1.877 187 A HA -0.264 4.056 4.320 -0.000 0.000 0.216 187 A C 1.953 179.537 177.584 -0.000 0.000 1.186 187 A CA 3.106 55.143 52.037 -0.000 0.000 0.620 187 A CB -0.636 18.364 19.000 -0.000 0.000 0.822 187 A HN -0.108 7.935 8.150 -0.000 0.107 0.443 188 L N -2.559 118.664 121.223 0.000 0.000 2.056 188 L HA -0.354 3.986 4.340 0.000 0.000 0.207 188 L C 2.679 179.549 176.870 0.000 0.000 1.078 188 L CA 2.914 57.754 54.840 0.000 0.000 0.749 188 L CB -1.365 40.694 42.059 0.000 0.000 0.901 188 L HN -0.388 7.842 8.230 0.000 0.000 0.433 189 Q N -1.350 118.450 119.800 -0.000 0.000 2.084 189 Q HA -0.340 4.000 4.340 -0.000 0.000 0.202 189 Q C 2.567 178.567 176.000 -0.000 0.000 0.978 189 Q CA 2.864 58.667 55.803 -0.000 0.000 0.844 189 Q CB -0.186 28.552 28.738 -0.000 0.000 0.898 189 Q HN -0.315 7.955 8.270 -0.000 0.000 0.426 190 A N -0.451 122.369 122.820 -0.000 0.000 1.855 190 A HA -0.297 4.023 4.320 -0.000 0.000 0.215 190 A C 1.902 179.486 177.584 -0.000 0.000 1.191 190 A CA 3.010 55.047 52.037 -0.000 0.000 0.613 190 A CB -0.232 18.768 19.000 -0.000 0.000 0.829 190 A HN -0.181 7.969 8.150 -0.000 0.000 0.442 191 D N -1.734 118.666 120.400 -0.000 0.000 2.097 191 D HA -0.201 4.439 4.640 0.000 0.000 0.195 191 D C 2.512 178.812 176.300 0.000 0.000 0.989 191 D CA 2.677 56.677 54.000 0.000 0.000 0.827 191 D CB -0.015 40.785 40.800 0.000 0.000 0.966 191 D HN -0.358 8.012 8.370 -0.000 0.000 0.456 192 Q N 0.157 119.957 119.800 0.000 0.000 2.380 192 Q HA 0.021 4.361 4.340 0.000 0.000 0.254 192 Q C -1.288 174.712 176.000 0.000 0.000 0.927 192 Q CA -0.136 55.667 55.803 0.000 0.000 0.950 192 Q CB -0.261 28.477 28.738 0.000 0.000 1.206 192 Q HN -0.146 8.018 8.270 0.000 0.106 0.414 193 L N -1.033 120.190 121.223 0.000 0.000 2.847 193 L HA 0.019 4.359 4.340 0.000 0.000 0.261 193 L C -2.122 174.748 176.870 -0.000 0.000 0.926 193 L CA 0.886 55.726 54.840 0.000 0.000 1.010 193 L CB 1.041 43.099 42.059 -0.000 0.000 1.538 193 L HN -0.439 7.669 8.230 0.000 0.123 0.465 194 E N 2.467 122.667 120.200 -0.000 0.000 7.289 194 E HA -0.330 4.020 4.350 -0.000 0.000 0.402 194 E C -1.958 174.642 176.600 -0.000 0.000 0.630 194 E CA 0.338 56.738 56.400 -0.000 0.000 0.967 194 E CB 0.365 30.065 29.700 -0.000 0.000 0.933 194 E HN 0.121 8.481 8.360 0.000 0.000 0.285 195 N N 2.915 121.615 118.700 0.000 0.000 2.497 195 N HA -0.065 4.675 4.740 0.000 0.000 0.268 195 N C -0.165 175.345 175.510 -0.000 0.000 1.171 195 N CA 0.392 53.442 53.050 0.000 0.000 0.948 195 N CB 0.566 39.053 38.487 0.000 0.000 1.069 195 N HN 0.063 8.443 8.380 0.000 0.000 0.460 196 Q N 2.861 122.661 119.800 -0.000 0.000 2.330 196 Q HA -0.020 4.320 4.340 -0.000 0.000 0.279 196 Q C -0.469 175.531 176.000 -0.000 0.000 1.024 196 Q CA -0.290 55.513 55.803 -0.000 0.000 0.900 196 Q CB 0.406 29.144 28.738 -0.000 0.000 1.221 196 Q HN -0.012 8.258 8.270 0.000 0.000 0.396 197 A N 2.344 125.164 122.820 -0.000 0.000 2.540 197 A HA -0.168 4.152 4.320 -0.000 0.000 0.239 197 A C -1.145 176.439 177.584 -0.000 0.000 1.061 197 A CA 0.628 52.665 52.037 -0.000 0.000 0.758 197 A CB 0.129 19.129 19.000 -0.000 0.000 0.991 197 A HN 0.332 8.482 8.150 -0.000 0.000 0.502 198 A N 3.801 126.621 122.820 -0.000 0.000 2.565 198 A HA 0.642 4.962 4.320 -0.000 0.000 0.298 198 A C -2.743 174.841 177.584 0.000 0.000 1.062 198 A CA -0.898 51.139 52.037 0.000 0.000 0.723 198 A CB 0.254 19.254 19.000 0.000 0.000 1.282 198 A HN 0.505 8.655 8.150 -0.000 0.000 0.400 199 P HA 0.000 4.420 4.420 0.000 0.000 0.000 199 P CA 0.000 63.100 63.100 0.000 0.000 0.000 199 P CB 0.000 31.700 31.700 0.000 0.000 0.000