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 1qgp_1_A DATA FIRST_RESID 126 DATA SEQUENCE LSSHFQELSI YQDQEQRILK FLEELGEGKA TTAHDLSGKL GTPKKEINRV DATA SEQUENCE LYSLAKKGKL QKEAGTPPLW KIAVSD 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 126 L HA 0.000 4.310 4.340 -0.050 0.000 0.000 126 L C 0.000 176.962 176.870 0.153 0.000 0.000 126 L CA 0.000 54.862 54.840 0.037 0.000 0.000 126 L CB 0.000 42.066 42.059 0.012 0.000 0.000 127 S N 0.444 116.240 115.700 0.161 0.000 2.414 127 S HA -0.094 4.811 4.470 0.726 0.000 0.227 127 S C 1.308 175.702 174.600 -0.344 0.000 1.022 127 S CA 1.905 60.258 58.200 0.254 0.000 0.958 127 S CB 0.034 63.403 63.200 0.282 0.000 0.797 127 S HN -0.088 8.289 8.310 0.113 0.000 0.493 128 S N 0.262 115.856 115.700 -0.177 0.000 2.469 128 S HA -0.249 3.988 4.470 -0.390 0.000 0.238 128 S C 0.059 174.527 174.600 -0.221 0.000 0.998 128 S CA 1.565 59.613 58.200 -0.254 0.000 0.957 128 S CB -0.395 62.749 63.200 -0.093 0.000 0.764 128 S HN 0.140 8.428 8.310 -0.036 0.000 0.514 129 H N -0.929 118.030 119.070 -0.185 0.000 2.299 129 H HA -0.209 4.317 4.556 -0.049 0.000 0.302 129 H C 2.567 177.865 175.328 -0.051 0.000 1.078 129 H CA 2.995 59.006 56.048 -0.061 0.000 1.323 129 H CB 0.695 30.482 29.762 0.043 0.000 1.381 129 H HN -0.723 7.480 8.280 0.156 0.170 0.498 130 F N -3.991 116.042 119.950 0.138 0.000 2.558 130 F HA 0.004 4.575 4.527 0.073 0.000 0.298 130 F C 0.537 176.361 175.800 0.039 0.000 1.119 130 F CA 0.307 58.352 58.000 0.074 0.000 1.451 130 F CB -0.933 38.105 39.000 0.063 0.000 1.091 130 F HN -0.843 7.574 8.300 0.195 0.000 0.563 131 Q N -1.770 117.561 119.800 -0.782 0.000 2.373 131 Q HA -0.024 4.166 4.340 -0.251 0.000 0.206 131 Q C 0.065 175.937 176.000 -0.213 0.000 0.942 131 Q CA 0.343 55.855 55.803 -0.485 0.000 0.953 131 Q CB -0.019 28.315 28.738 -0.673 0.000 1.022 131 Q HN -0.494 7.000 8.270 -1.047 0.148 0.502 132 E N -0.921 119.195 120.200 -0.139 0.000 4.472 132 E HA -0.307 3.986 4.350 -0.095 0.000 0.578 132 E C 0.478 177.053 176.600 -0.041 0.000 0.804 132 E CA 0.984 57.341 56.400 -0.071 0.000 3.893 132 E CB 0.169 29.849 29.700 -0.034 0.000 2.177 132 E HN -0.938 7.248 8.360 -0.127 0.098 0.334 133 L N -2.735 118.522 121.223 0.058 0.000 3.783 133 L HA -0.414 4.124 4.340 0.329 0.000 0.053 133 L C 2.335 178.925 176.870 -0.466 0.000 4.185 133 L CA 2.467 57.317 54.840 0.016 0.000 0.841 133 L CB -1.580 40.490 42.059 0.019 0.000 3.418 133 L HN 0.202 8.521 8.230 0.148 0.000 0.835 134 S N -0.773 114.732 115.700 -0.326 0.000 2.469 134 S HA -0.228 4.089 4.470 -0.500 -0.147 0.238 134 S C 1.872 176.243 174.600 -0.381 0.000 0.998 134 S CA 2.395 60.363 58.200 -0.388 0.000 0.957 134 S CB -0.373 62.710 63.200 -0.195 0.000 0.764 134 S HN -0.105 8.093 8.310 -0.177 0.006 0.514 135 I N 1.484 121.887 120.570 -0.278 0.000 2.208 135 I HA -0.360 3.730 4.170 -0.135 0.000 0.245 135 I C 0.722 176.764 176.117 -0.125 0.000 1.097 135 I CA 2.656 63.863 61.300 -0.156 0.000 1.363 135 I CB -0.253 37.697 38.000 -0.083 0.000 1.051 135 I HN -0.694 7.185 8.210 -0.230 0.193 0.413 136 Y N -3.918 116.356 120.300 -0.044 0.000 2.544 136 Y HA -0.076 4.447 4.550 -0.046 0.000 0.286 136 Y C 1.432 177.313 175.900 -0.032 0.000 1.141 136 Y CA -0.250 57.825 58.100 -0.040 0.000 1.299 136 Y CB -1.599 36.840 38.460 -0.036 0.000 1.030 136 Y HN -0.793 7.315 8.280 -0.288 0.000 0.543 137 Q N 1.670 121.127 119.800 -0.570 0.000 2.124 137 Q HA -0.443 3.822 4.340 -0.125 0.000 0.202 137 Q C 1.783 177.724 176.000 -0.098 0.000 0.977 137 Q CA 3.832 59.461 55.803 -0.290 0.000 0.850 137 Q CB -0.563 27.949 28.738 -0.377 0.000 0.901 137 Q HN -0.524 7.031 8.270 -0.910 0.169 0.429 138 D N -1.297 119.040 120.400 -0.105 0.000 2.144 138 D HA -0.278 4.334 4.640 -0.047 0.000 0.199 138 D C 2.223 178.513 176.300 -0.016 0.000 0.984 138 D CA 3.457 57.426 54.000 -0.052 0.000 0.834 138 D CB -0.021 40.744 40.800 -0.059 0.000 0.955 138 D HN -0.635 7.637 8.370 -0.156 0.005 0.465 139 Q N -1.512 118.291 119.800 0.005 0.000 2.079 139 Q HA -0.344 3.998 4.340 0.004 0.000 0.200 139 Q C 2.429 178.448 176.000 0.032 0.000 0.974 139 Q CA 3.172 58.988 55.803 0.022 0.000 0.840 139 Q CB -0.100 28.666 28.738 0.048 0.000 0.898 139 Q HN -0.503 7.659 8.270 0.002 0.109 0.430 140 E N 0.070 120.312 120.200 0.069 0.000 2.058 140 E HA -0.481 3.893 4.350 0.040 0.000 0.194 140 E C 2.428 179.049 176.600 0.034 0.000 0.997 140 E CA 3.722 60.159 56.400 0.062 0.000 0.801 140 E CB -0.276 29.496 29.700 0.120 0.000 0.746 140 E HN 0.502 8.735 8.360 0.102 0.188 0.450 141 Q N -1.414 118.401 119.800 0.025 0.000 2.061 141 Q HA -0.320 4.034 4.340 0.023 0.000 0.204 141 Q C 2.336 178.356 176.000 0.032 0.000 0.984 141 Q CA 3.086 58.902 55.803 0.021 0.000 0.846 141 Q CB -0.619 28.123 28.738 0.006 0.000 0.902 141 Q HN -0.189 8.093 8.270 0.019 0.000 0.421 142 R N 0.165 120.681 120.500 0.027 0.000 2.094 142 R HA -0.317 4.045 4.340 0.037 0.000 0.239 142 R C 2.656 179.010 176.300 0.090 0.000 1.137 142 R CA 3.427 59.550 56.100 0.040 0.000 0.943 142 R CB -0.210 30.099 30.300 0.014 0.000 0.850 142 R HN -0.643 7.567 8.270 0.017 0.070 0.433 143 I N -1.050 119.561 120.570 0.070 0.000 2.286 143 I HA -0.398 3.906 4.170 0.224 0.000 0.245 143 I C 1.525 177.673 176.117 0.053 0.000 1.104 143 I CA 3.856 65.211 61.300 0.092 0.000 1.397 143 I CB 0.212 38.203 38.000 -0.015 0.000 1.072 143 I HN -0.339 7.892 8.210 0.035 0.000 0.417 144 L N 0.621 121.861 121.223 0.027 0.000 1.989 144 L HA -0.535 3.798 4.340 -0.011 0.000 0.211 144 L C 1.758 178.646 176.870 0.030 0.000 1.071 144 L CA 4.133 58.981 54.840 0.013 0.000 0.749 144 L CB -0.154 41.918 42.059 0.021 0.000 0.890 144 L HN 0.731 8.854 8.230 0.027 0.123 0.431 145 K N -1.518 118.918 120.400 0.061 0.000 2.044 145 K HA -0.381 3.971 4.320 0.054 0.000 0.210 145 K C 2.513 179.197 176.600 0.141 0.000 1.049 145 K CA 2.784 59.118 56.287 0.079 0.000 0.927 145 K CB -0.620 31.925 32.500 0.074 0.000 0.713 145 K HN 0.070 8.240 8.250 0.058 0.115 0.443 146 F N 0.730 120.678 119.950 -0.004 0.000 2.051 146 F HA -0.287 4.240 4.527 0.000 0.000 0.296 146 F C 1.714 177.520 175.800 0.011 0.000 1.122 146 F CA 1.501 59.501 58.000 -0.001 0.000 1.201 146 F CB -0.428 38.565 39.000 -0.011 0.000 0.978 146 F HN -0.773 7.687 8.300 0.267 0.000 0.472 147 L N -2.577 118.404 121.223 -0.404 0.000 2.197 147 L HA -0.501 3.385 4.340 -0.757 0.000 0.215 147 L C 2.340 179.097 176.870 -0.188 0.000 1.095 147 L CA 3.100 57.667 54.840 -0.455 0.000 0.764 147 L CB -0.611 41.297 42.059 -0.251 0.000 0.897 147 L HN 0.481 8.477 8.230 -0.211 0.107 0.436 148 E N -3.692 116.467 120.200 -0.069 0.000 2.158 148 E HA -0.282 4.053 4.350 -0.025 0.000 0.191 148 E C 1.633 178.241 176.600 0.014 0.000 0.982 148 E CA 2.507 58.898 56.400 -0.015 0.000 0.823 148 E CB -0.085 29.622 29.700 0.012 0.000 0.766 148 E HN -0.290 7.905 8.360 -0.038 0.143 0.468 149 E N -1.722 118.516 120.200 0.064 0.000 2.274 149 E HA -0.196 4.197 4.350 0.071 0.000 0.194 149 E C 1.674 178.330 176.600 0.094 0.000 0.996 149 E CA 1.376 57.837 56.400 0.101 0.000 0.840 149 E CB -0.607 29.198 29.700 0.176 0.000 0.772 149 E HN -0.301 8.001 8.360 0.090 0.111 0.491 150 L N -0.999 120.255 121.223 0.051 0.000 1.973 150 L HA -0.218 4.188 4.340 0.111 0.000 0.208 150 L C 0.816 177.695 176.870 0.015 0.000 1.073 150 L CA 1.773 56.633 54.840 0.033 0.000 0.746 150 L CB 0.725 42.719 42.059 -0.109 0.000 0.891 150 L HN -0.484 7.605 8.230 -0.013 0.133 0.433 151 G N -2.715 106.077 108.800 -0.013 0.000 2.764 151 G HA2 -0.124 3.835 3.960 -0.003 0.000 0.678 151 G HA3 -0.124 3.840 3.960 0.006 0.000 0.678 151 G C -1.877 173.014 174.900 -0.015 0.000 1.341 151 G CA -1.002 44.095 45.100 -0.005 0.000 0.836 151 G HN -0.847 7.418 8.290 -0.041 0.000 0.632 152 E N 2.566 122.758 120.200 -0.013 0.000 2.406 152 E HA -0.318 4.019 4.350 -0.021 0.000 0.247 152 E C 0.120 176.712 176.600 -0.013 0.000 1.160 152 E CA 1.808 58.199 56.400 -0.015 0.000 0.950 152 E CB -0.838 28.855 29.700 -0.011 0.000 0.993 152 E HN 0.128 8.483 8.360 -0.009 0.000 0.472 153 G N 4.144 112.934 108.800 -0.016 0.000 2.911 153 G HA2 -0.237 3.714 3.960 -0.015 0.000 0.103 153 G HA3 -0.237 3.718 3.960 -0.007 0.000 0.103 153 G C -1.028 173.865 174.900 -0.012 0.000 2.154 153 G CA 0.354 45.446 45.100 -0.013 0.000 1.076 153 G HN -0.092 8.185 8.290 -0.022 0.000 0.296 154 K N 4.752 125.150 120.400 -0.003 0.000 2.121 154 K HA 0.060 4.382 4.320 0.004 0.000 0.235 154 K C -0.496 176.105 176.600 0.002 0.000 1.200 154 K CA -0.797 55.494 56.287 0.006 0.000 1.115 154 K CB -0.961 31.551 32.500 0.021 0.000 1.474 154 K HN 0.128 8.379 8.250 0.001 0.000 0.295 155 A N 4.911 127.726 122.820 -0.009 0.000 2.448 155 A HA -0.169 4.193 4.320 -0.032 -0.061 0.239 155 A C -0.597 177.005 177.584 0.031 0.000 1.080 155 A CA 0.593 52.624 52.037 -0.010 0.000 0.779 155 A CB 0.840 19.823 19.000 -0.028 0.000 1.026 155 A HN -0.072 8.038 8.150 -0.015 0.031 0.499 156 T N -0.153 114.433 114.554 0.053 0.000 2.888 156 T HA 0.258 4.694 4.350 0.144 0.000 0.284 156 T C -0.052 174.807 174.700 0.265 0.000 1.017 156 T CA -1.765 60.419 62.100 0.140 0.000 1.022 156 T CB 1.793 70.734 68.868 0.121 0.000 1.013 156 T HN 0.157 8.407 8.240 0.017 0.000 0.465 157 T N 4.499 119.215 114.554 0.269 0.000 2.913 157 T HA 0.272 5.118 4.350 0.539 -0.172 0.287 157 T C 1.013 175.890 174.700 0.294 0.000 1.008 157 T CA -1.617 60.699 62.100 0.360 0.000 1.067 157 T CB 1.343 70.347 68.868 0.228 0.000 0.996 157 T HN 0.129 8.500 8.240 0.218 0.000 0.513 158 A N 3.838 126.794 122.820 0.226 0.000 1.997 158 A HA -0.450 3.741 4.320 -0.216 0.000 0.221 158 A C 0.590 178.215 177.584 0.069 0.000 1.172 158 A CA 3.831 55.840 52.037 -0.045 0.000 0.645 158 A CB -0.612 18.313 19.000 -0.124 0.000 0.813 158 A HN 0.793 9.212 8.150 0.448 0.000 0.454 159 H N -1.835 117.265 119.070 0.049 0.000 2.352 159 H HA -0.384 4.183 4.556 0.018 0.000 0.299 159 H C 1.740 177.096 175.328 0.046 0.000 1.097 159 H CA 3.526 59.598 56.048 0.039 0.000 1.311 159 H CB 0.058 29.853 29.762 0.054 0.000 1.377 159 H HN 0.003 8.440 8.280 0.293 0.019 0.504 160 D N 0.046 120.637 120.400 0.319 0.000 2.149 160 D HA -0.224 4.549 4.640 0.221 0.000 0.201 160 D C 2.270 178.664 176.300 0.158 0.000 0.972 160 D CA 3.350 57.498 54.000 0.247 0.000 0.835 160 D CB -0.307 40.675 40.800 0.304 0.000 0.966 160 D HN -0.673 7.817 8.370 0.365 0.099 0.476 161 L N -0.766 120.574 121.223 0.195 0.000 2.013 161 L HA -0.347 4.301 4.340 0.512 0.000 0.212 161 L C 2.006 178.882 176.870 0.009 0.000 1.073 161 L CA 3.348 58.310 54.840 0.203 0.000 0.753 161 L CB -0.941 41.147 42.059 0.048 0.000 0.890 161 L HN 0.107 8.356 8.230 0.180 0.089 0.432 162 S N -2.779 112.886 115.700 -0.058 0.000 2.419 162 S HA -0.276 4.247 4.470 -0.090 -0.107 0.233 162 S C 1.835 176.357 174.600 -0.129 0.000 1.016 162 S CA 3.235 61.372 58.200 -0.105 0.000 0.974 162 S CB -0.267 62.852 63.200 -0.135 0.000 0.786 162 S HN -0.240 8.037 8.310 -0.055 0.000 0.492 163 G N 0.455 109.171 108.800 -0.140 0.000 2.439 163 G HA2 -0.189 3.689 3.960 -0.136 0.000 0.212 163 G HA3 -0.189 3.696 3.960 -0.125 0.000 0.212 163 G C 0.847 175.641 174.900 -0.177 0.000 1.199 163 G CA 0.960 45.975 45.100 -0.142 0.000 0.807 163 G HN -0.682 7.384 8.290 -0.119 0.153 0.537 164 K N 0.611 120.856 120.400 -0.259 0.000 2.218 164 K HA -0.237 3.854 4.320 -0.381 0.000 0.205 164 K C 1.277 177.638 176.600 -0.399 0.000 1.046 164 K CA 1.901 57.899 56.287 -0.482 0.000 0.933 164 K CB -0.176 31.628 32.500 -1.159 0.000 0.728 164 K HN -0.054 8.076 8.250 -0.200 0.000 0.454 165 L N -6.449 114.611 121.223 -0.271 0.000 2.541 165 L HA 0.148 4.383 4.340 -0.175 0.000 0.187 165 L C 0.473 177.273 176.870 -0.117 0.000 1.098 165 L CA 0.366 55.105 54.840 -0.168 0.000 0.846 165 L CB 1.387 43.385 42.059 -0.102 0.000 1.151 165 L HN -0.503 7.551 8.230 -0.229 0.038 0.492 166 G N -5.757 102.979 108.800 -0.107 0.000 2.480 166 G HA2 -0.249 3.685 3.960 -0.092 0.000 0.193 166 G HA3 -0.249 3.664 3.960 -0.077 0.000 0.193 166 G C -0.299 174.556 174.900 -0.075 0.000 1.004 166 G CA -0.216 44.832 45.100 -0.087 0.000 0.696 166 G HN -0.228 7.883 8.290 -0.113 0.111 0.478 167 T N 4.178 118.690 114.554 -0.070 0.000 2.937 167 T HA 0.087 4.406 4.350 -0.053 0.000 0.316 167 T C -1.501 173.157 174.700 -0.070 0.000 1.079 167 T CA -0.425 61.638 62.100 -0.061 0.000 1.131 167 T CB 0.250 69.084 68.868 -0.056 0.000 1.000 167 T HN -0.317 7.820 8.240 -0.071 0.061 0.549 168 P HA 0.131 4.510 4.420 -0.069 0.000 0.271 168 P C 0.554 177.814 177.300 -0.067 0.000 1.218 168 P CA -0.371 62.692 63.100 -0.061 0.000 0.780 168 P CB 1.017 32.691 31.700 -0.043 0.000 0.901 169 K N 2.940 123.299 120.400 -0.069 0.000 2.059 169 K HA -0.479 3.786 4.320 -0.091 0.000 0.212 169 K C 2.333 178.895 176.600 -0.062 0.000 1.050 169 K CA 4.724 60.970 56.287 -0.068 0.000 0.927 169 K CB -0.575 31.903 32.500 -0.036 0.000 0.714 169 K HN 0.585 8.793 8.250 -0.070 0.000 0.447 170 K N -2.431 117.948 120.400 -0.035 0.000 2.127 170 K HA -0.363 3.957 4.320 -0.000 0.000 0.208 170 K C 2.801 179.378 176.600 -0.038 0.000 1.047 170 K CA 3.299 59.574 56.287 -0.019 0.000 0.927 170 K CB -0.583 31.911 32.500 -0.010 0.000 0.716 170 K HN 0.202 8.433 8.250 -0.029 0.002 0.450 171 E N -1.420 118.748 120.200 -0.053 0.000 2.170 171 E HA -0.124 4.199 4.350 -0.044 0.000 0.191 171 E C 2.365 178.902 176.600 -0.105 0.000 0.981 171 E CA 1.967 58.331 56.400 -0.059 0.000 0.830 171 E CB -0.151 29.521 29.700 -0.046 0.000 0.775 171 E HN -0.379 7.828 8.360 -0.052 0.122 0.470 172 I N 1.516 122.005 120.570 -0.135 0.000 2.163 172 I HA -0.461 3.589 4.170 -0.199 0.000 0.240 172 I C 2.025 177.916 176.117 -0.377 0.000 1.081 172 I CA 2.972 64.139 61.300 -0.221 0.000 1.353 172 I CB -1.192 36.691 38.000 -0.194 0.000 1.054 172 I HN 0.180 8.219 8.210 -0.110 0.105 0.407 173 N N -0.093 118.395 118.700 -0.353 0.000 2.069 173 N HA -0.342 3.810 4.740 -0.980 0.000 0.191 173 N C 2.061 177.280 175.510 -0.485 0.000 1.031 173 N CA 3.306 56.009 53.050 -0.578 0.000 0.852 173 N CB -0.755 37.629 38.487 -0.172 0.000 1.018 173 N HN 0.500 8.638 8.380 -0.223 0.109 0.423 174 R N 0.073 120.496 120.500 -0.129 0.000 2.094 174 R HA -0.313 4.123 4.340 0.159 0.000 0.239 174 R C 2.096 178.325 176.300 -0.118 0.000 1.137 174 R CA 3.137 59.229 56.100 -0.012 0.000 0.943 174 R CB -0.329 29.950 30.300 -0.035 0.000 0.850 174 R HN -0.763 7.445 8.270 -0.103 0.000 0.433 175 V N -0.270 119.538 119.914 -0.177 0.000 2.427 175 V HA -0.286 3.762 4.120 -0.120 0.000 0.248 175 V C 2.187 178.124 176.094 -0.263 0.000 1.051 175 V CA 3.543 65.747 62.300 -0.160 0.000 1.048 175 V CB -0.532 31.228 31.823 -0.105 0.000 0.666 175 V HN -0.186 7.901 8.190 -0.171 0.000 0.456 176 L N 0.281 121.193 121.223 -0.519 0.000 2.012 176 L HA -0.539 3.411 4.340 -0.649 0.000 0.210 176 L C 2.125 178.669 176.870 -0.544 0.000 1.073 176 L CA 3.803 58.129 54.840 -0.858 0.000 0.748 176 L CB -0.396 40.627 42.059 -1.726 0.000 0.891 176 L HN 0.725 8.438 8.230 -0.545 0.190 0.431 177 Y N -2.844 117.316 120.300 -0.233 0.000 2.200 177 Y HA -0.439 4.211 4.550 0.166 0.000 0.290 177 Y C 2.559 178.446 175.900 -0.021 0.000 1.137 177 Y CA 2.128 60.225 58.100 -0.005 0.000 1.163 177 Y CB -1.011 37.439 38.460 -0.017 0.000 0.988 177 Y HN 0.478 8.253 8.280 -0.667 0.105 0.518 178 S N -0.394 115.337 115.700 0.050 0.000 2.383 178 S HA -0.398 4.052 4.470 -0.033 0.000 0.229 178 S C 2.453 177.071 174.600 0.030 0.000 1.030 178 S CA 3.311 61.494 58.200 -0.028 0.000 1.002 178 S CB -0.207 62.892 63.200 -0.169 0.000 0.829 178 S HN -0.439 7.804 8.310 -0.003 0.065 0.467 179 L N 0.522 121.762 121.223 0.028 0.000 2.023 179 L HA -0.172 4.203 4.340 0.058 0.000 0.205 179 L C 1.730 178.668 176.870 0.113 0.000 1.073 179 L CA 2.263 57.138 54.840 0.058 0.000 0.745 179 L CB -0.998 41.075 42.059 0.023 0.000 0.900 179 L HN -0.098 8.019 8.230 -0.023 0.099 0.435 180 A N -1.467 121.469 122.820 0.195 0.000 1.948 180 A HA -0.356 4.090 4.320 0.210 0.000 0.220 180 A C 1.941 179.620 177.584 0.158 0.000 1.177 180 A CA 2.988 55.172 52.037 0.245 0.000 0.636 180 A CB -0.633 18.647 19.000 0.468 0.000 0.815 180 A HN 0.100 8.369 8.150 0.198 0.000 0.449 181 K N -3.218 117.267 120.400 0.142 0.000 2.366 181 K HA -0.165 4.204 4.320 0.081 0.000 0.198 181 K C 1.180 177.818 176.600 0.064 0.000 1.044 181 K CA 1.603 57.943 56.287 0.088 0.000 0.973 181 K CB 0.097 32.640 32.500 0.071 0.000 0.767 181 K HN 0.124 8.347 8.250 0.161 0.124 0.475 182 K N -1.731 118.710 120.400 0.068 0.000 2.167 182 K HA -0.091 4.261 4.320 0.052 0.000 0.203 182 K C 1.093 177.724 176.600 0.051 0.000 1.052 182 K CA 0.938 57.259 56.287 0.057 0.000 0.956 182 K CB 0.999 33.537 32.500 0.063 0.000 0.735 182 K HN -0.221 7.888 8.250 0.081 0.189 0.451 183 G N -2.581 106.253 108.800 0.056 0.000 2.138 183 G HA2 -0.307 3.679 3.960 0.045 0.000 0.193 183 G HA3 -0.307 3.675 3.960 0.037 0.000 0.193 183 G C -1.268 173.657 174.900 0.042 0.000 0.998 183 G CA -0.014 45.113 45.100 0.044 0.000 0.668 183 G HN -0.159 8.173 8.290 0.070 0.000 0.516 184 K N -1.979 118.451 120.400 0.051 0.000 2.399 184 K HA 0.319 4.658 4.320 0.032 0.000 0.196 184 K C -1.155 175.474 176.600 0.049 0.000 1.103 184 K CA -0.300 56.012 56.287 0.042 0.000 0.986 184 K CB 1.872 34.396 32.500 0.040 0.000 0.952 184 K HN -0.696 7.591 8.250 0.062 0.000 0.541 185 L N -2.294 118.976 121.223 0.078 0.000 2.387 185 L HA 0.236 4.626 4.340 0.083 0.000 0.266 185 L C -0.661 176.263 176.870 0.090 0.000 1.059 185 L CA -0.996 53.910 54.840 0.111 0.000 0.801 185 L CB 1.412 43.595 42.059 0.206 0.000 1.223 185 L HN -0.795 7.488 8.230 0.088 0.000 0.456 186 Q N 0.665 120.506 119.800 0.069 0.000 2.616 186 Q HA 0.156 4.488 4.340 -0.013 0.000 0.250 186 Q C -1.230 174.707 176.000 -0.104 0.000 0.991 186 Q CA -1.237 54.560 55.803 -0.011 0.000 0.707 186 Q CB 2.082 30.809 28.738 -0.019 0.000 1.247 186 Q HN 0.319 8.563 8.270 0.094 0.083 0.491 187 K N 6.095 126.355 120.400 -0.233 0.000 2.355 187 K HA 0.003 3.977 4.320 -0.865 -0.173 0.270 187 K C -0.188 176.168 176.600 -0.407 0.000 1.003 187 K CA 0.461 56.374 56.287 -0.624 0.000 0.957 187 K CB 0.725 32.696 32.500 -0.882 0.000 0.939 187 K HN 0.304 8.463 8.250 -0.153 0.000 0.482 188 E N 4.722 124.663 120.200 -0.431 0.000 2.155 188 E HA 0.231 4.467 4.350 -0.190 0.000 0.264 188 E C -0.914 175.552 176.600 -0.224 0.000 0.886 188 E CA -1.302 54.951 56.400 -0.246 0.000 0.752 188 E CB 2.491 32.084 29.700 -0.180 0.000 1.133 188 E HN 0.643 8.539 8.360 -0.607 0.100 0.414 189 A N 4.915 127.635 122.820 -0.166 0.000 2.587 189 A HA -0.148 4.092 4.320 -0.133 0.000 0.233 189 A C -0.186 177.341 177.584 -0.094 0.000 1.049 189 A CA 1.492 53.455 52.037 -0.122 0.000 0.754 189 A CB 0.271 19.220 19.000 -0.086 0.000 0.977 189 A HN 0.533 8.593 8.150 -0.149 0.000 0.509 190 G N 1.403 110.159 108.800 -0.073 0.000 2.344 190 G HA2 -0.077 3.860 3.960 -0.039 0.000 0.282 190 G HA3 -0.077 3.851 3.960 -0.052 0.000 0.282 190 G C -2.318 172.565 174.900 -0.028 0.000 1.281 190 G CA -0.071 45.000 45.100 -0.048 0.000 0.877 190 G HN -0.148 8.100 8.290 -0.070 0.000 0.494 191 T N 0.450 114.994 114.554 -0.016 0.000 3.313 191 T HA 0.318 4.676 4.350 0.013 0.000 0.333 191 T C -2.093 172.607 174.700 -0.001 0.000 0.904 191 T CA -0.945 61.156 62.100 0.001 0.000 1.079 191 T CB 1.048 69.915 68.868 -0.000 0.000 1.017 191 T HN -0.343 7.885 8.240 -0.020 0.000 0.471 192 P HA 0.391 4.842 4.420 0.051 0.000 0.278 192 P C -2.528 174.789 177.300 0.028 0.000 1.258 192 P CA -1.927 61.201 63.100 0.047 0.000 0.811 192 P CB -0.264 31.489 31.700 0.088 0.000 1.063 193 P HA 0.046 4.510 4.420 -0.129 -0.122 0.271 193 P C -0.939 176.270 177.300 -0.153 0.000 1.216 193 P CA -0.538 62.489 63.100 -0.122 0.000 0.776 193 P CB 1.148 32.720 31.700 -0.214 0.000 0.881 194 L N 0.972 122.055 121.223 -0.233 0.000 2.375 194 L HA 0.042 4.484 4.340 0.120 -0.029 0.268 194 L C -0.957 175.694 176.870 -0.365 0.000 1.058 194 L CA -0.268 54.503 54.840 -0.115 0.000 0.803 194 L CB 1.996 44.025 42.059 -0.050 0.000 1.212 194 L HN -0.393 7.697 8.230 -0.234 0.000 0.451 195 W N -1.224 120.039 121.300 -0.062 0.000 2.656 195 W HA 0.339 5.080 4.660 -0.065 -0.120 0.327 195 W C -1.534 174.911 176.519 -0.123 0.000 1.041 195 W CA -1.068 56.225 57.345 -0.087 0.000 1.229 195 W CB 2.431 31.828 29.460 -0.106 0.000 1.397 195 W HN 1.233 9.533 8.180 0.345 0.088 0.479 196 K N -1.153 119.290 120.400 0.072 0.000 2.523 196 K HA 0.398 4.684 4.320 -0.056 0.000 0.257 196 K C -1.704 174.895 176.600 -0.000 0.000 0.932 196 K CA -1.766 54.515 56.287 -0.009 0.000 0.812 196 K CB 3.438 35.919 32.500 -0.031 0.000 1.326 196 K HN 0.209 8.391 8.250 0.065 0.107 0.433 197 I N 1.305 121.860 120.570 -0.025 0.000 2.906 197 I HA -0.333 3.966 4.170 0.006 -0.126 0.302 197 I C 0.477 176.594 176.117 -0.000 0.000 1.220 197 I CA 0.339 61.634 61.300 -0.008 0.000 1.441 197 I CB -1.616 36.372 38.000 -0.020 0.000 1.336 197 I HN 0.580 8.755 8.210 -0.058 0.000 0.565 198 A N 9.236 132.062 122.820 0.011 0.000 2.437 198 A HA 0.024 4.344 4.320 -0.001 0.000 0.303 198 A C -0.939 176.647 177.584 0.004 0.000 1.324 198 A CA -0.744 51.297 52.037 0.006 0.000 0.983 198 A CB 0.105 19.114 19.000 0.016 0.000 1.142 198 A HN 0.883 8.922 8.150 0.020 0.123 0.541 199 V N 3.982 123.895 119.914 -0.001 0.000 2.415 199 V HA -0.194 3.927 4.120 0.001 0.000 0.252 199 V C -0.578 175.517 176.094 0.001 0.000 1.043 199 V CA 0.152 62.452 62.300 -0.001 0.000 1.149 199 V CB -0.525 31.296 31.823 -0.003 0.000 1.143 199 V HN 0.178 8.365 8.190 -0.005 0.000 0.478 200 S N 9.117 124.820 115.700 0.004 0.000 3.489 200 S HA 0.048 4.520 4.470 0.003 0.000 0.227 200 S C -0.788 173.815 174.600 0.004 0.000 1.360 200 S CA -0.429 57.773 58.200 0.005 0.000 0.934 200 S CB 0.151 63.356 63.200 0.008 0.000 1.410 200 S HN -0.016 8.297 8.310 0.006 0.000 0.483 201 D N 0.000 120.402 120.400 0.003 0.000 6.856 201 D HA 0.000 4.642 4.640 0.003 0.000 0.175 201 D CA 0.000 54.002 54.000 0.003 0.000 0.868 201 D CB 0.000 40.801 40.800 0.002 0.000 0.688 201 D HN 0.000 8.371 8.370 0.002 0.000 0.683