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 1bym_20_A DATA FIRST_RESID 130 DATA SEQUENCE NPIPGLDELG VGNSDAAAPG TRVIDAATSM PRKVRIVQIN EIFQVETDQF DATA SEQUENCE TQLLDADIRV GSEVEIVDRD GHITLSHNGK DVELLDDLAH TIRIEEL 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 130 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 130 N C 0.000 175.509 175.510 -0.001 0.000 1.280 130 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 130 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 131 P HA 0.047 4.466 4.420 -0.001 0.000 0.222 131 P C -0.425 176.874 177.300 -0.001 0.000 1.153 131 P CA 0.719 63.819 63.100 -0.001 0.000 0.798 131 P CB 0.368 32.068 31.700 -0.001 0.000 0.796 132 I N 0.484 121.053 120.570 -0.002 0.000 2.390 132 I HA 0.214 4.383 4.170 -0.002 0.000 0.283 132 I C -0.887 175.228 176.117 -0.002 0.000 1.016 132 I CA -2.782 58.517 61.300 -0.002 0.000 1.151 132 I CB 0.499 38.498 38.000 -0.002 0.000 1.293 132 I HN -0.607 7.578 8.210 -0.001 0.025 0.458 133 P HA -0.052 4.367 4.420 -0.002 0.000 0.215 133 P C -0.077 177.221 177.300 -0.003 0.000 1.157 133 P CA 0.656 63.755 63.100 -0.002 0.000 0.856 133 P CB 0.687 32.386 31.700 -0.002 0.000 0.786 134 G N -3.398 105.400 108.800 -0.003 0.000 2.273 134 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.162 134 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.162 134 G C -1.129 173.769 174.900 -0.004 0.000 1.006 134 G CA -0.616 44.482 45.100 -0.003 0.000 0.704 134 G HN 0.124 8.413 8.290 -0.003 0.000 0.487 135 L N -1.771 119.449 121.223 -0.004 0.000 2.334 135 L HA 0.343 4.680 4.340 -0.006 0.000 0.277 135 L C -1.051 175.816 176.870 -0.005 0.000 1.075 135 L CA -0.168 54.669 54.840 -0.005 0.000 0.804 135 L CB 0.814 42.870 42.059 -0.005 0.000 1.174 135 L HN -0.695 7.533 8.230 -0.004 0.000 0.438 136 D N 0.667 121.063 120.400 -0.006 0.000 2.525 136 D HA 0.035 4.672 4.640 -0.005 0.000 0.229 136 D C 0.068 176.363 176.300 -0.008 0.000 1.202 136 D CA -0.434 53.562 54.000 -0.006 0.000 0.828 136 D CB 0.848 41.644 40.800 -0.006 0.000 1.008 136 D HN 0.228 8.594 8.370 -0.007 0.000 0.493 137 E N -0.055 120.140 120.200 -0.009 0.000 2.597 137 E HA 0.173 4.516 4.350 -0.012 0.000 0.235 137 E C -0.864 175.731 176.600 -0.008 0.000 1.155 137 E CA -1.145 55.248 56.400 -0.010 0.000 1.199 137 E CB -0.302 29.390 29.700 -0.013 0.000 1.409 137 E HN 0.165 8.442 8.360 -0.008 0.078 0.453 138 L N 2.930 124.149 121.223 -0.006 0.000 2.388 138 L HA -0.123 4.215 4.340 -0.004 0.000 0.252 138 L C 0.041 176.909 176.870 -0.003 0.000 1.357 138 L CA -0.254 54.584 54.840 -0.004 0.000 1.214 138 L CB -1.270 40.787 42.059 -0.003 0.000 1.392 138 L HN -0.078 8.149 8.230 -0.006 0.000 0.432 139 G N 1.662 110.460 108.800 -0.004 0.000 2.386 139 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.295 139 G HA3 -0.286 3.674 3.960 0.001 0.000 0.295 139 G C 0.234 175.134 174.900 0.000 0.000 0.979 139 G CA 0.395 45.495 45.100 -0.001 0.000 1.193 139 G HN -0.302 7.940 8.290 -0.005 0.044 0.508 140 V N -2.560 117.351 119.914 -0.004 0.000 4.224 140 V HA -0.124 3.997 4.120 0.000 0.000 0.263 140 V C 1.285 177.382 176.094 0.004 0.000 0.901 140 V CA -0.447 61.852 62.300 -0.003 0.000 0.760 140 V CB 0.584 32.400 31.823 -0.011 0.000 1.135 140 V HN -0.559 7.626 8.190 -0.008 0.000 0.360 141 G N -2.639 106.163 108.800 0.004 0.000 2.231 141 G HA2 -0.282 3.689 3.960 0.018 0.000 0.206 141 G HA3 -0.282 3.704 3.960 0.044 0.000 0.206 141 G C -1.532 173.389 174.900 0.035 0.000 0.996 141 G CA -0.253 44.863 45.100 0.027 0.000 0.645 141 G HN 0.299 8.587 8.290 -0.003 0.000 0.498 142 N N 0.878 119.590 118.700 0.020 0.000 2.362 142 N HA 0.095 4.850 4.740 0.025 0.000 0.298 142 N C -0.685 174.834 175.510 0.014 0.000 1.048 142 N CA -0.747 52.315 53.050 0.019 0.000 0.858 142 N CB 1.005 39.501 38.487 0.014 0.000 1.218 142 N HN -0.362 7.962 8.380 0.013 0.064 0.488 143 S N 0.724 116.433 115.700 0.015 0.000 3.341 143 S HA -0.286 4.192 4.470 0.013 0.000 0.414 143 S C -1.252 173.353 174.600 0.008 0.000 0.869 143 S CA 1.016 59.223 58.200 0.012 0.000 1.349 143 S CB -1.039 62.166 63.200 0.009 0.000 0.938 143 S HN 0.506 8.827 8.310 0.019 0.000 0.615 144 D N 1.424 121.830 120.400 0.009 0.000 2.398 144 D HA 0.146 4.785 4.640 -0.001 0.000 0.210 144 D C -0.247 176.055 176.300 0.003 0.000 1.094 144 D CA -0.198 53.803 54.000 0.002 0.000 0.839 144 D CB 0.840 41.638 40.800 -0.004 0.000 0.963 144 D HN -0.043 8.523 8.370 0.014 -0.188 0.506 145 A N -0.198 122.627 122.820 0.008 0.000 2.394 145 A HA -0.099 4.226 4.320 0.009 0.000 0.256 145 A C -0.365 177.222 177.584 0.005 0.000 1.700 145 A CA 0.680 52.722 52.037 0.008 0.000 0.887 145 A CB 0.313 19.320 19.000 0.011 0.000 1.487 145 A HN -0.293 7.816 8.150 0.010 0.048 0.641 146 A N -1.767 121.057 122.820 0.006 0.000 2.734 146 A HA -0.322 4.001 4.320 0.005 0.000 0.296 146 A C -1.367 176.218 177.584 0.003 0.000 1.474 146 A CA 0.370 52.410 52.037 0.004 0.000 0.735 146 A CB -1.978 17.024 19.000 0.004 0.000 1.062 146 A HN 0.601 8.756 8.150 0.008 0.000 0.463 147 A N -0.221 122.601 122.820 0.003 0.000 2.522 147 A HA 0.282 4.603 4.320 0.001 0.000 0.291 147 A C -2.686 174.899 177.584 0.003 0.000 1.039 147 A CA -0.328 51.710 52.037 0.002 0.000 0.643 147 A CB -0.057 18.943 19.000 -0.000 0.000 1.310 147 A HN -0.264 7.889 8.150 0.005 0.000 0.436 148 P HA 0.059 4.481 4.420 0.004 0.000 0.238 148 P C -1.214 176.087 177.300 0.003 0.000 1.714 148 P CA 0.024 63.126 63.100 0.003 0.000 0.908 148 P CB -2.094 29.607 31.700 0.001 0.000 1.893 149 G N 0.571 109.374 108.800 0.004 0.000 3.100 149 G HA2 -0.066 3.899 3.960 0.008 0.000 0.233 149 G HA3 -0.066 3.895 3.960 0.003 0.000 0.233 149 G C -1.872 173.032 174.900 0.007 0.000 3.794 149 G CA 0.646 45.749 45.100 0.005 0.000 0.453 149 G HN -0.143 8.057 8.290 0.005 0.093 0.329 150 T N 4.260 118.821 114.554 0.012 0.000 2.837 150 T HA 0.259 4.616 4.350 0.012 0.000 0.285 150 T C 0.160 174.874 174.700 0.023 0.000 0.984 150 T CA -0.658 61.451 62.100 0.015 0.000 1.049 150 T CB 1.300 70.178 68.868 0.017 0.000 0.947 150 T HN 0.774 8.924 8.240 0.014 0.098 0.472 151 R N 7.584 128.100 120.500 0.027 0.000 2.484 151 R HA 0.036 4.698 4.340 0.043 -0.296 0.293 151 R C 1.847 178.178 176.300 0.051 0.000 1.023 151 R CA 0.571 56.698 56.100 0.044 0.000 1.037 151 R CB -0.302 30.032 30.300 0.057 0.000 0.951 151 R HN 0.422 8.705 8.270 0.021 0.000 0.418 152 V N 5.141 125.090 119.914 0.058 0.000 2.428 152 V HA -0.439 3.711 4.120 0.050 0.000 0.255 152 V C 1.068 177.193 176.094 0.052 0.000 1.080 152 V CA 4.396 66.730 62.300 0.057 0.000 1.083 152 V CB -0.023 31.842 31.823 0.070 0.000 0.665 152 V HN 0.485 8.712 8.190 0.062 0.000 0.461 153 I N -8.722 111.883 120.570 0.059 0.000 3.251 153 I HA -0.114 4.078 4.170 0.037 0.000 0.277 153 I C 0.815 176.958 176.117 0.043 0.000 1.268 153 I CA 1.869 63.197 61.300 0.046 0.000 1.449 153 I CB -0.232 37.798 38.000 0.049 0.000 1.083 153 I HN -0.687 7.538 8.210 0.073 0.029 0.464 154 D N -0.160 120.268 120.400 0.046 0.000 2.347 154 D HA -0.124 4.538 4.640 0.036 0.000 0.215 154 D C 0.201 176.517 176.300 0.028 0.000 0.976 154 D CA 1.459 55.481 54.000 0.036 0.000 0.884 154 D CB 0.823 41.643 40.800 0.034 0.000 0.915 154 D HN 0.439 8.626 8.370 0.051 0.214 0.526 155 A N -2.814 120.023 122.820 0.029 0.000 2.419 155 A HA 0.193 4.525 4.320 0.021 0.000 0.233 155 A C -0.271 177.327 177.584 0.024 0.000 1.217 155 A CA -0.499 51.552 52.037 0.024 0.000 0.944 155 A CB 1.231 20.245 19.000 0.025 0.000 1.025 155 A HN -0.933 7.189 8.150 0.033 0.048 0.524 156 A N -0.278 122.557 122.820 0.026 0.000 2.565 156 A HA -0.180 4.155 4.320 0.025 0.000 0.237 156 A C -0.663 176.933 177.584 0.020 0.000 1.053 156 A CA 1.102 53.154 52.037 0.024 0.000 0.755 156 A CB 0.240 19.255 19.000 0.025 0.000 0.980 156 A HN -0.590 7.462 8.150 0.029 0.116 0.506 157 T N 2.891 117.456 114.554 0.018 0.000 2.838 157 T HA 0.268 4.626 4.350 0.014 0.000 0.292 157 T C 0.141 174.850 174.700 0.014 0.000 1.113 157 T CA -1.659 60.450 62.100 0.015 0.000 1.008 157 T CB 2.915 71.791 68.868 0.013 0.000 1.259 157 T HN -0.167 8.084 8.240 0.019 0.000 0.520 158 S N 0.465 116.172 115.700 0.011 0.000 2.389 158 S HA -0.406 4.070 4.470 0.011 0.000 0.229 158 S C 0.501 175.106 174.600 0.009 0.000 1.048 158 S CA 2.722 60.928 58.200 0.010 0.000 1.117 158 S CB -0.146 63.059 63.200 0.008 0.000 1.020 158 S HN 0.108 8.424 8.310 0.011 0.000 0.430 159 M N 1.268 120.873 119.600 0.008 0.000 2.202 159 M HA 0.190 4.673 4.480 0.006 0.000 0.316 159 M C -1.568 174.737 176.300 0.009 0.000 1.138 159 M CA -1.917 53.387 55.300 0.007 0.000 1.151 159 M CB 0.321 32.925 32.600 0.007 0.000 1.422 159 M HN -0.565 7.730 8.290 0.009 0.000 0.471 160 P HA 0.116 4.727 4.420 0.010 -0.184 0.241 160 P C -1.252 176.055 177.300 0.011 0.000 1.760 160 P CA -0.698 62.407 63.100 0.008 0.000 1.081 160 P CB -1.378 30.324 31.700 0.003 0.000 1.975 161 R N 2.258 122.766 120.500 0.014 0.000 2.537 161 R HA -0.255 4.093 4.340 0.013 0.000 0.281 161 R C 0.083 176.394 176.300 0.018 0.000 0.988 161 R CA 0.422 56.532 56.100 0.015 0.000 1.077 161 R CB 0.613 30.924 30.300 0.017 0.000 0.932 161 R HN -0.206 8.033 8.270 0.014 0.039 0.409 162 K N 5.776 126.186 120.400 0.018 0.000 2.294 162 K HA -0.169 4.164 4.320 0.023 0.000 0.288 162 K C -0.899 175.715 176.600 0.024 0.000 1.072 162 K CA 0.454 56.754 56.287 0.021 0.000 0.960 162 K CB -0.406 32.104 32.500 0.017 0.000 1.043 162 K HN 0.296 8.555 8.250 0.015 0.000 0.455 163 V N 0.202 120.135 119.914 0.031 0.000 3.165 163 V HA 0.432 4.607 4.120 0.027 -0.039 0.307 163 V C -2.061 174.057 176.094 0.041 0.000 1.281 163 V CA -3.384 58.936 62.300 0.033 0.000 1.056 163 V CB 3.088 34.931 31.823 0.034 0.000 1.178 163 V HN -0.461 7.751 8.190 0.035 0.000 0.475 164 R N -5.002 115.521 120.500 0.038 0.000 2.664 164 R HA 0.610 5.087 4.340 0.053 -0.106 0.260 164 R C -2.061 174.258 176.300 0.032 0.000 1.062 164 R CA -0.728 55.396 56.100 0.039 0.000 0.902 164 R CB 3.527 33.845 30.300 0.029 0.000 1.258 164 R HN 0.464 8.755 8.270 0.034 0.000 0.465 165 I N 1.045 121.631 120.570 0.028 0.000 2.577 165 I HA 0.090 4.276 4.170 0.027 0.000 0.300 165 I C -0.560 175.563 176.117 0.010 0.000 0.990 165 I CA -0.124 61.189 61.300 0.021 0.000 1.283 165 I CB 1.503 39.515 38.000 0.020 0.000 1.411 165 I HN 0.277 8.504 8.210 0.027 -0.000 0.515 166 V N -2.492 117.429 119.914 0.011 0.000 3.294 166 V HA 0.365 4.486 4.120 0.002 0.000 0.255 166 V C -0.530 175.567 176.094 0.006 0.000 1.528 166 V CA -0.484 61.820 62.300 0.006 0.000 1.086 166 V CB 1.948 33.775 31.823 0.007 0.000 0.906 166 V HN 0.342 8.541 8.190 0.015 0.000 0.433 167 Q N 0.049 119.855 119.800 0.010 0.000 2.290 167 Q HA 0.343 4.687 4.340 0.008 0.000 0.269 167 Q C -1.108 174.902 176.000 0.018 0.000 1.016 167 Q CA -1.078 54.731 55.803 0.010 0.000 0.754 167 Q CB 2.739 31.482 28.738 0.007 0.000 1.247 167 Q HN 0.049 8.327 8.270 0.013 0.000 0.451 168 I N 3.953 124.536 120.570 0.023 0.000 3.564 168 I HA -0.347 3.851 4.170 0.046 0.000 0.294 168 I C -0.693 175.446 176.117 0.036 0.000 1.289 168 I CA 0.319 61.643 61.300 0.039 0.000 1.325 168 I CB 0.422 38.452 38.000 0.048 0.000 1.039 168 I HN 0.552 8.773 8.210 0.018 0.000 0.474 169 N N -2.661 116.052 118.700 0.021 0.000 3.070 169 N HA -0.486 4.258 4.740 0.006 0.000 0.180 169 N C -0.481 175.044 175.510 0.024 0.000 0.295 169 N CA 2.537 55.595 53.050 0.013 0.000 1.944 169 N CB -0.494 37.996 38.487 0.005 0.000 1.313 169 N HN -0.141 8.183 8.380 0.016 0.065 0.398 170 E N -0.422 119.801 120.200 0.037 0.000 2.656 170 E HA 0.087 4.483 4.350 0.077 0.000 0.395 170 E C -1.197 175.455 176.600 0.086 0.000 1.028 170 E CA -0.132 56.309 56.400 0.067 0.000 0.728 170 E CB 0.662 30.392 29.700 0.051 0.000 1.577 170 E HN 0.028 8.406 8.360 0.030 0.000 0.384 171 I N 1.064 121.699 120.570 0.107 0.000 3.444 171 I HA -0.108 4.060 4.170 -0.003 0.000 0.287 171 I C -0.364 175.759 176.117 0.010 0.000 1.302 171 I CA 0.668 61.994 61.300 0.043 0.000 1.368 171 I CB 0.032 38.094 38.000 0.103 0.000 1.048 171 I HN -0.020 8.269 8.210 0.131 0.000 0.487 172 F N 1.261 121.181 119.950 -0.049 0.000 2.519 172 F HA -0.267 4.234 4.527 -0.044 0.000 0.381 172 F C -0.758 174.990 175.800 -0.087 0.000 1.076 172 F CA 1.695 59.664 58.000 -0.052 0.000 1.095 172 F CB -0.540 38.453 39.000 -0.011 0.000 1.046 172 F HN -0.664 7.715 8.300 0.292 0.096 0.559 173 Q N 6.405 125.933 119.800 -0.455 0.000 3.022 173 Q HA 0.157 4.368 4.340 -0.214 0.000 0.313 173 Q C -0.799 174.958 176.000 -0.404 0.000 1.018 173 Q CA -0.747 54.853 55.803 -0.337 0.000 0.799 173 Q CB 2.569 31.141 28.738 -0.277 0.000 1.498 173 Q HN 0.099 8.025 8.270 -0.574 0.000 0.494 174 V N 1.475 121.239 119.914 -0.251 0.000 3.177 174 V HA 0.034 4.004 4.120 -0.249 0.000 0.342 174 V C -0.935 175.066 176.094 -0.155 0.000 1.379 174 V CA 1.069 63.248 62.300 -0.202 0.000 1.191 174 V CB -0.173 31.573 31.823 -0.127 0.000 1.167 174 V HN 0.482 8.558 8.190 -0.190 0.000 0.471 175 E N -1.076 119.018 120.200 -0.177 0.000 2.364 175 E HA -0.105 4.192 4.350 -0.088 0.000 0.203 175 E C 0.740 177.274 176.600 -0.110 0.000 0.888 175 E CA 0.268 56.594 56.400 -0.123 0.000 0.989 175 E CB 1.273 30.902 29.700 -0.120 0.000 0.985 175 E HN -0.159 7.986 8.360 -0.234 0.075 0.499 176 T N -3.183 111.261 114.554 -0.185 0.000 13.229 176 T HA -0.556 3.693 4.350 -0.168 0.000 0.419 176 T C 0.397 175.156 174.700 0.098 0.000 1.441 176 T CA 2.227 64.299 62.100 -0.046 0.000 2.359 176 T CB -0.799 68.086 68.868 0.029 0.000 2.807 176 T HN -0.104 7.961 8.240 -0.291 0.000 0.623 177 D N -0.352 120.102 120.400 0.090 0.000 3.563 177 D HA -0.351 4.323 4.640 0.056 0.000 0.237 177 D C 1.251 177.634 176.300 0.138 0.000 1.680 177 D CA 1.411 55.464 54.000 0.089 0.000 1.151 177 D CB -0.656 40.179 40.800 0.060 0.000 0.751 177 D HN -0.177 8.229 8.370 0.060 0.000 0.930 178 Q N -0.490 119.377 119.800 0.112 0.000 2.297 178 Q HA -0.278 4.100 4.340 0.063 0.000 0.208 178 Q C 2.272 178.341 176.000 0.116 0.000 0.981 178 Q CA 2.953 58.812 55.803 0.093 0.000 0.876 178 Q CB -0.205 28.579 28.738 0.078 0.000 0.921 178 Q HN 0.320 8.644 8.270 0.089 0.000 0.446 179 F N 1.420 121.375 119.950 0.008 0.000 2.115 179 F HA -0.411 4.129 4.527 0.022 0.000 0.300 179 F C 0.388 176.199 175.800 0.018 0.000 1.092 179 F CA 3.217 61.226 58.000 0.014 0.000 1.245 179 F CB -0.539 38.464 39.000 0.005 0.000 0.995 179 F HN -0.609 7.838 8.300 0.311 0.040 0.481 180 T N -0.694 113.815 114.554 -0.076 0.000 2.848 180 T HA -0.587 3.492 4.350 -0.451 0.000 0.269 180 T C 2.031 176.563 174.700 -0.281 0.000 1.081 180 T CA 3.505 65.459 62.100 -0.243 0.000 1.125 180 T CB -0.969 67.929 68.868 0.051 0.000 0.848 180 T HN -0.346 8.103 8.240 0.361 0.008 0.503 181 Q N 2.066 121.754 119.800 -0.188 0.000 1.942 181 Q HA -0.291 3.995 4.340 -0.089 0.000 0.203 181 Q C 2.087 177.984 176.000 -0.171 0.000 0.987 181 Q CA 3.440 59.167 55.803 -0.126 0.000 0.844 181 Q CB -0.376 28.326 28.738 -0.060 0.000 0.911 181 Q HN 0.289 8.302 8.270 -0.123 0.184 0.423 182 L N -5.935 115.171 121.223 -0.196 0.000 2.450 182 L HA -0.156 4.135 4.340 -0.082 0.000 0.224 182 L C 0.888 177.609 176.870 -0.248 0.000 1.149 182 L CA 2.087 56.833 54.840 -0.157 0.000 0.816 182 L CB -1.009 40.993 42.059 -0.096 0.000 0.932 182 L HN -0.691 7.429 8.230 -0.183 0.000 0.449 183 L N -3.274 117.672 121.223 -0.463 0.000 2.298 183 L HA 0.008 4.171 4.340 -0.294 0.000 0.209 183 L C 1.361 178.105 176.870 -0.210 0.000 1.084 183 L CA 2.207 56.786 54.840 -0.434 0.000 0.816 183 L CB 0.922 42.411 42.059 -0.950 0.000 0.967 183 L HN -0.501 7.209 8.230 -0.571 0.177 0.460 184 D N 0.759 121.049 120.400 -0.183 0.000 2.371 184 D HA -0.160 4.444 4.640 -0.059 0.000 0.221 184 D C 0.543 176.807 176.300 -0.060 0.000 0.986 184 D CA 1.879 55.827 54.000 -0.086 0.000 0.899 184 D CB 0.200 40.958 40.800 -0.071 0.000 0.902 184 D HN 0.258 8.285 8.370 -0.236 0.202 0.530 185 A N -1.548 121.230 122.820 -0.070 0.000 2.503 185 A HA 0.028 4.330 4.320 -0.030 0.000 0.263 185 A C -0.969 176.594 177.584 -0.034 0.000 1.360 185 A CA -0.781 51.232 52.037 -0.041 0.000 0.969 185 A CB -0.508 18.471 19.000 -0.033 0.000 1.000 185 A HN -0.608 7.407 8.150 -0.103 0.074 0.530 186 D N -1.974 118.406 120.400 -0.034 0.000 2.740 186 D HA -0.328 4.301 4.640 -0.019 0.000 0.231 186 D C -1.361 174.920 176.300 -0.032 0.000 1.194 186 D CA 1.348 55.333 54.000 -0.025 0.000 0.673 186 D CB -1.373 39.417 40.800 -0.017 0.000 0.995 186 D HN -0.215 8.018 8.370 -0.037 0.115 0.411 187 I N -1.457 119.088 120.570 -0.042 0.000 2.863 187 I HA 0.167 4.297 4.170 -0.067 0.000 0.311 187 I C -0.799 175.295 176.117 -0.039 0.000 1.026 187 I CA -1.511 59.756 61.300 -0.056 0.000 1.077 187 I CB 2.149 40.109 38.000 -0.065 0.000 1.262 187 I HN -0.698 7.484 8.210 -0.047 0.000 0.461 188 R N 3.624 124.093 120.500 -0.052 0.000 2.983 188 R HA 0.147 4.491 4.340 0.007 0.000 0.290 188 R C -2.013 174.264 176.300 -0.038 0.000 1.327 188 R CA -0.407 55.680 56.100 -0.021 0.000 1.062 188 R CB 2.382 32.674 30.300 -0.014 0.000 1.307 188 R HN 0.085 8.301 8.270 -0.091 0.000 0.389 189 V N 2.783 122.686 119.914 -0.018 0.000 3.973 189 V HA -0.190 3.932 4.120 0.004 0.000 0.478 189 V C -1.054 174.990 176.094 -0.084 0.000 0.682 189 V CA 0.353 62.640 62.300 -0.022 0.000 1.931 189 V CB 0.114 31.932 31.823 -0.007 0.000 2.329 189 V HN 0.115 8.311 8.190 0.009 0.000 0.500 190 G N 4.126 112.854 108.800 -0.119 0.000 2.605 190 G HA2 -0.326 3.267 3.960 -0.610 0.000 0.222 190 G HA3 -0.326 3.518 3.960 -0.193 0.000 0.222 190 G C -0.769 174.048 174.900 -0.139 0.000 1.092 190 G CA 0.804 45.729 45.100 -0.292 0.000 0.730 190 G HN 0.339 8.598 8.290 -0.050 0.000 0.588 191 S N -2.784 112.884 115.700 -0.055 0.000 3.426 191 S HA -0.410 4.340 4.470 -0.012 -0.287 0.630 191 S C -1.375 173.230 174.600 0.007 0.000 2.670 191 S CA 0.387 58.574 58.200 -0.023 0.000 3.374 191 S CB 0.024 63.200 63.200 -0.040 0.000 0.296 191 S HN -0.536 7.665 8.310 -0.040 0.086 1.445 192 E N 3.570 123.777 120.200 0.012 0.000 2.271 192 E HA -0.141 4.226 4.350 0.028 0.000 0.255 192 E C -0.955 175.677 176.600 0.054 0.000 1.177 192 E CA 1.255 57.672 56.400 0.028 0.000 0.946 192 E CB -0.650 29.062 29.700 0.021 0.000 1.009 192 E HN 0.082 8.444 8.360 0.002 0.000 0.451 193 V N 1.327 121.284 119.914 0.072 0.000 4.646 193 V HA 0.335 4.516 4.120 0.102 0.000 0.314 193 V C -2.269 173.873 176.094 0.080 0.000 1.636 193 V CA -1.902 60.465 62.300 0.111 0.000 0.841 193 V CB 2.185 34.148 31.823 0.232 0.000 1.163 193 V HN 0.232 8.458 8.190 0.059 0.000 0.461 194 E N -4.855 115.397 120.200 0.086 0.000 2.403 194 E HA 0.332 4.788 4.350 0.049 -0.076 0.280 194 E C -2.151 174.474 176.600 0.041 0.000 1.101 194 E CA -0.674 55.756 56.400 0.050 0.000 0.856 194 E CB 2.882 32.600 29.700 0.029 0.000 1.303 194 E HN -0.060 8.376 8.360 0.126 0.000 0.441 195 I N -6.169 114.420 120.570 0.033 0.000 3.170 195 I HA 0.812 5.107 4.170 0.022 -0.112 0.312 195 I C -1.794 174.333 176.117 0.017 0.000 1.085 195 I CA -2.683 58.633 61.300 0.028 0.000 0.999 195 I CB 3.744 41.769 38.000 0.041 0.000 1.233 195 I HN -0.269 7.960 8.210 0.031 0.000 0.467 196 V N 0.149 120.074 119.914 0.018 0.000 2.558 196 V HA 0.293 4.420 4.120 0.013 0.000 0.261 196 V C -1.368 174.741 176.094 0.026 0.000 0.958 196 V CA -1.858 60.451 62.300 0.015 0.000 0.852 196 V CB 0.707 32.532 31.823 0.004 0.000 1.067 196 V HN 0.335 8.539 8.190 0.024 0.000 0.468 197 D N 6.545 126.961 120.400 0.026 0.000 2.662 197 D HA -0.332 4.329 4.640 0.035 0.000 0.233 197 D C -1.172 175.149 176.300 0.036 0.000 1.129 197 D CA 2.099 56.117 54.000 0.031 0.000 0.851 197 D CB 0.516 41.330 40.800 0.023 0.000 1.152 197 D HN 0.165 8.548 8.370 0.023 0.000 0.507 198 R N 4.431 124.965 120.500 0.057 0.000 2.923 198 R HA 0.209 4.572 4.340 0.037 0.000 0.252 198 R C -1.016 175.327 176.300 0.071 0.000 1.130 198 R CA -1.608 54.529 56.100 0.061 0.000 1.043 198 R CB 3.470 33.819 30.300 0.083 0.000 1.205 198 R HN 0.736 8.942 8.270 0.069 0.106 0.495 199 D N 1.039 121.473 120.400 0.057 0.000 2.376 199 D HA -0.206 4.458 4.640 0.038 0.000 0.278 199 D C 0.821 177.175 176.300 0.091 0.000 1.384 199 D CA 1.673 55.704 54.000 0.053 0.000 1.033 199 D CB -0.676 40.144 40.800 0.033 0.000 1.102 199 D HN 0.303 8.696 8.370 0.039 0.000 0.530 200 G N 6.317 115.157 108.800 0.066 0.000 2.203 200 G HA2 -0.440 3.526 3.960 0.010 0.000 0.263 200 G HA3 -0.440 3.556 3.960 0.060 0.000 0.263 200 G C -1.473 173.467 174.900 0.068 0.000 1.012 200 G CA 0.493 45.624 45.100 0.052 0.000 0.749 200 G HN 0.349 8.666 8.290 0.044 0.000 0.512 201 H N -2.795 116.270 119.070 -0.008 0.000 3.016 201 H HA 0.325 4.876 4.556 -0.008 0.000 0.362 201 H C -2.409 172.918 175.328 -0.002 0.000 1.233 201 H CA -0.319 55.725 56.048 -0.006 0.000 1.124 201 H CB 3.932 33.691 29.762 -0.005 0.000 1.850 201 H HN -0.329 7.870 8.280 0.132 0.159 0.549 202 I N 2.395 123.016 120.570 0.085 0.000 2.560 202 I HA 0.115 4.326 4.170 0.069 0.000 0.278 202 I C -1.538 174.633 176.117 0.089 0.000 1.089 202 I CA -0.650 60.690 61.300 0.068 0.000 1.086 202 I CB 1.580 39.591 38.000 0.019 0.000 1.202 202 I HN 0.240 8.466 8.210 0.027 0.000 0.471 203 T N 6.995 121.602 114.554 0.088 0.000 2.882 203 T HA 0.151 4.549 4.350 0.081 0.000 0.287 203 T C -1.655 173.059 174.700 0.024 0.000 1.014 203 T CA -0.228 61.908 62.100 0.059 0.000 1.049 203 T CB 1.598 70.484 68.868 0.031 0.000 1.001 203 T HN -0.234 8.055 8.240 0.082 0.000 0.525 204 L N 2.493 123.714 121.223 -0.004 0.000 2.346 204 L HA 0.512 4.960 4.340 0.007 -0.105 0.274 204 L C -2.402 174.322 176.870 -0.242 0.000 1.007 204 L CA -1.238 53.587 54.840 -0.026 0.000 0.818 204 L CB 4.123 46.253 42.059 0.118 0.000 1.284 204 L HN -0.146 8.080 8.230 -0.007 0.000 0.424 205 S N 3.255 118.832 115.700 -0.204 0.000 2.498 205 S HA 0.496 4.874 4.470 -0.462 -0.185 0.317 205 S C -1.224 173.261 174.600 -0.191 0.000 1.090 205 S CA -1.809 56.211 58.200 -0.300 0.000 1.089 205 S CB 1.703 64.832 63.200 -0.118 0.000 0.997 205 S HN 1.101 9.242 8.310 -0.066 0.129 0.470 206 H N 5.541 124.616 119.070 0.009 0.000 2.517 206 H HA 0.102 4.664 4.556 0.010 0.000 0.346 206 H C 0.382 175.714 175.328 0.006 0.000 1.222 206 H CA -1.870 54.183 56.048 0.008 0.000 1.314 206 H CB 2.039 31.805 29.762 0.007 0.000 1.609 206 H HN 0.813 8.649 8.280 -0.662 0.047 0.571 207 N N 2.303 121.088 118.700 0.141 0.000 2.276 207 N HA -0.307 4.464 4.740 0.052 0.000 0.279 207 N C 1.044 176.589 175.510 0.058 0.000 1.379 207 N CA 1.845 54.937 53.050 0.071 0.000 0.886 207 N CB -0.256 38.264 38.487 0.056 0.000 1.199 207 N HN 0.255 8.727 8.380 0.154 0.000 0.493 208 G N 1.539 110.359 108.800 0.033 0.000 2.233 208 G HA2 -0.478 3.488 3.960 0.009 0.000 0.270 208 G HA3 -0.478 3.495 3.960 0.021 0.000 0.270 208 G C -1.229 173.685 174.900 0.023 0.000 1.011 208 G CA 0.385 45.497 45.100 0.020 0.000 0.762 208 G HN 0.413 8.718 8.290 0.026 0.000 0.511 209 K N -2.220 118.196 120.400 0.027 0.000 2.507 209 K HA 0.366 4.691 4.320 0.010 0.000 0.284 209 K C -2.457 174.066 176.600 -0.128 0.000 1.038 209 K CA -1.310 54.990 56.287 0.022 0.000 0.903 209 K CB 4.517 37.098 32.500 0.135 0.000 1.531 209 K HN 0.286 8.399 8.250 0.029 0.155 0.430 210 D N -0.871 119.410 120.400 -0.198 0.000 2.742 210 D HA 0.233 4.392 4.640 -1.062 -0.157 0.262 210 D C -2.402 173.744 176.300 -0.257 0.000 1.240 210 D CA -0.259 53.451 54.000 -0.483 0.000 0.752 210 D CB 2.958 43.612 40.800 -0.243 0.000 1.290 210 D HN 0.023 8.366 8.370 -0.046 0.000 0.420 211 V N 0.809 120.587 119.914 -0.227 0.000 3.120 211 V HA 0.370 4.491 4.120 0.002 0.000 0.303 211 V C -2.031 174.068 176.094 0.008 0.000 1.238 211 V CA -1.999 60.300 62.300 -0.001 0.000 1.008 211 V CB 3.812 35.746 31.823 0.185 0.000 1.064 211 V HN 0.525 8.499 8.190 -0.360 0.000 0.434 212 E N 4.507 124.722 120.200 0.025 0.000 2.410 212 E HA -0.089 4.290 4.350 0.049 0.000 0.255 212 E C -1.509 175.141 176.600 0.083 0.000 1.194 212 E CA 1.244 57.675 56.400 0.052 0.000 0.955 212 E CB 0.566 30.294 29.700 0.048 0.000 0.988 212 E HN 0.089 8.460 8.360 0.019 0.000 0.461 213 L N -1.245 120.051 121.223 0.121 0.000 2.731 213 L HA 0.128 4.534 4.340 0.110 0.000 0.256 213 L C -2.677 174.233 176.870 0.067 0.000 0.947 213 L CA -0.159 54.745 54.840 0.107 0.000 0.914 213 L CB 3.098 45.216 42.059 0.099 0.000 1.470 213 L HN -0.021 8.308 8.230 0.166 0.000 0.421 214 L N -0.801 120.424 121.223 0.004 0.000 2.305 214 L HA 0.591 4.690 4.340 -0.401 0.000 0.284 214 L C 0.132 176.901 176.870 -0.167 0.000 1.013 214 L CA -1.812 52.925 54.840 -0.172 0.000 0.819 214 L CB 2.091 44.089 42.059 -0.101 0.000 1.227 214 L HN -0.006 8.260 8.230 0.060 0.000 0.417 215 D N 2.861 123.120 120.400 -0.235 0.000 2.280 215 D HA -0.441 4.131 4.640 -0.114 0.000 0.206 215 D C 0.629 176.766 176.300 -0.271 0.000 0.988 215 D CA 2.978 56.869 54.000 -0.182 0.000 0.886 215 D CB -0.229 40.466 40.800 -0.174 0.000 0.914 215 D HN 0.606 8.762 8.370 -0.356 0.000 0.473 216 D N 1.495 121.730 120.400 -0.274 0.000 2.120 216 D HA -0.262 4.140 4.640 -0.397 0.000 0.191 216 D C 2.127 178.118 176.300 -0.515 0.000 0.994 216 D CA 3.174 56.963 54.000 -0.351 0.000 0.838 216 D CB -0.224 40.458 40.800 -0.197 0.000 0.976 216 D HN 0.089 8.261 8.370 -0.239 0.054 0.447 217 L N -1.380 119.725 121.223 -0.196 0.000 2.446 217 L HA 0.007 4.456 4.340 0.182 0.000 0.219 217 L C 2.085 179.064 176.870 0.182 0.000 1.116 217 L CA 1.203 56.060 54.840 0.028 0.000 0.844 217 L CB 0.134 42.187 42.059 -0.011 0.000 0.970 217 L HN -0.546 7.610 8.230 -0.124 0.000 0.457 218 A N 0.222 123.075 122.820 0.055 0.000 2.093 218 A HA -0.275 4.120 4.320 0.124 0.000 0.222 218 A C 0.402 178.101 177.584 0.191 0.000 1.162 218 A CA 2.520 54.619 52.037 0.103 0.000 0.655 218 A CB -0.407 18.610 19.000 0.027 0.000 0.805 218 A HN 0.053 8.143 8.150 -0.043 0.035 0.461 219 H N -4.165 114.906 119.070 0.003 0.000 2.768 219 H HA 0.132 4.692 4.556 0.007 0.000 0.228 219 H C -1.571 173.758 175.328 0.001 0.000 1.812 219 H CA -2.390 53.659 56.048 0.001 0.000 1.273 219 H CB -2.835 26.922 29.762 -0.009 0.000 1.631 219 H HN -0.425 7.935 8.280 0.222 0.053 0.526 220 T N -2.597 112.008 114.554 0.085 0.000 3.336 220 T HA 0.010 4.266 4.350 -0.157 0.000 0.273 220 T C -0.539 174.166 174.700 0.010 0.000 0.932 220 T CA 0.568 62.648 62.100 -0.034 0.000 0.995 220 T CB 1.756 70.636 68.868 0.020 0.000 1.213 220 T HN -0.400 7.854 8.240 0.142 0.071 0.502 221 I N 0.799 121.402 120.570 0.054 0.000 2.648 221 I HA -0.042 4.229 4.170 0.042 -0.076 0.284 221 I C -1.328 174.809 176.117 0.032 0.000 1.153 221 I CA -1.243 60.085 61.300 0.048 0.000 1.426 221 I CB -0.157 37.884 38.000 0.069 0.000 1.381 221 I HN -0.670 7.591 8.210 0.085 0.000 0.571 222 R N 5.835 126.348 120.500 0.022 0.000 2.216 222 R HA 0.066 4.415 4.340 0.014 0.000 0.332 222 R C -1.081 175.231 176.300 0.019 0.000 1.056 222 R CA -0.153 55.956 56.100 0.015 0.000 0.901 222 R CB -0.071 30.233 30.300 0.007 0.000 1.039 222 R HN 1.051 9.220 8.270 0.021 0.114 0.456 223 I N -1.298 119.285 120.570 0.023 0.000 3.445 223 I HA 0.511 4.787 4.170 0.021 -0.093 0.303 223 I C -2.275 173.854 176.117 0.021 0.000 1.129 223 I CA -2.513 58.801 61.300 0.024 0.000 0.989 223 I CB 4.299 42.319 38.000 0.034 0.000 1.314 223 I HN 1.086 9.181 8.210 0.024 0.129 0.488 224 E N -1.457 118.755 120.200 0.021 0.000 2.435 224 E HA 0.424 4.785 4.350 0.017 0.000 0.272 224 E C -2.634 173.978 176.600 0.020 0.000 1.031 224 E CA -2.072 54.339 56.400 0.018 0.000 0.872 224 E CB 4.737 34.445 29.700 0.014 0.000 1.588 224 E HN 0.393 8.766 8.360 0.023 0.000 0.460 225 E N 1.740 121.951 120.200 0.017 0.000 2.014 225 E HA 0.016 4.378 4.350 0.021 0.000 0.275 225 E C -0.235 176.374 176.600 0.015 0.000 0.997 225 E CA -0.711 55.700 56.400 0.017 0.000 0.804 225 E CB 0.045 29.754 29.700 0.015 0.000 1.090 225 E HN 0.298 8.667 8.360 0.015 0.000 0.401 226 L N 0.000 121.233 121.223 0.017 0.000 2.949 226 L HA 0.000 4.350 4.340 0.016 0.000 0.249 226 L CA 0.000 54.849 54.840 0.015 0.000 0.813 226 L CB 0.000 42.067 42.059 0.013 0.000 0.961 226 L HN 0.000 8.242 8.230 0.020 0.000 0.502