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 2b9z_1_A DATA FIRST_RESID -1 DATA SEQUENCE GAMPSKLALI QELPDRIQTA VEAAMGMSYQ DAPNNVRRDL DNLHACLNKA DATA SEQUENCE KLTVGRMVTS LLEKPSVVAY LEGK 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 -1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 -1 G C 0.000 174.899 174.900 -0.001 0.000 0.000 -1 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 0 A N 1.376 124.195 122.820 -0.001 0.000 2.605 0 A HA 0.315 4.634 4.320 -0.002 0.000 0.293 0 A C -0.622 176.961 177.584 -0.000 0.000 1.216 0 A CA 0.413 52.450 52.037 -0.001 0.000 0.742 0 A CB 0.995 19.994 19.000 -0.002 0.000 1.170 0 A HN 0.014 8.164 8.150 -0.001 0.000 0.443 1 M N 4.225 123.825 119.600 -0.000 0.000 2.269 1 M HA 0.015 4.496 4.480 0.001 0.000 0.350 1 M C -1.475 174.826 176.300 0.002 0.000 1.429 1 M CA -1.957 53.344 55.300 0.001 0.000 1.063 1 M CB -0.193 32.407 32.600 0.001 0.000 1.841 1 M HN -0.109 8.181 8.290 -0.001 0.000 0.455 2 P HA 0.069 4.491 4.420 0.003 0.000 0.271 2 P C -1.358 175.945 177.300 0.005 0.000 1.226 2 P CA -0.027 63.075 63.100 0.004 0.000 0.765 2 P CB 0.487 32.190 31.700 0.004 0.000 0.835 3 S N 2.351 118.055 115.700 0.006 0.000 2.738 3 S HA 0.254 4.730 4.470 0.011 0.000 0.284 3 S C 1.313 175.921 174.600 0.014 0.000 1.146 3 S CA -1.507 56.699 58.200 0.010 0.000 0.997 3 S CB 2.580 65.785 63.200 0.007 0.000 1.081 3 S HN -0.155 8.158 8.310 0.004 0.000 0.553 4 K N 1.368 121.781 120.400 0.021 0.000 2.152 4 K HA -0.299 4.033 4.320 0.019 0.000 0.206 4 K C 1.807 178.420 176.600 0.022 0.000 1.048 4 K CA 3.005 59.307 56.287 0.024 0.000 0.933 4 K CB -0.516 32.006 32.500 0.037 0.000 0.721 4 K HN 0.589 8.854 8.250 0.025 0.000 0.447 5 L N -0.817 120.418 121.223 0.020 0.000 2.109 5 L HA -0.250 4.102 4.340 0.019 0.000 0.207 5 L C 0.937 177.813 176.870 0.010 0.000 1.086 5 L CA 3.008 57.858 54.840 0.016 0.000 0.760 5 L CB -0.393 41.674 42.059 0.014 0.000 0.910 5 L HN 0.078 8.233 8.230 0.020 0.087 0.437 6 A N -0.373 122.452 122.820 0.008 0.000 1.948 6 A HA -0.355 3.968 4.320 0.004 0.000 0.220 6 A C 2.083 179.670 177.584 0.006 0.000 1.177 6 A CA 3.021 55.061 52.037 0.005 0.000 0.636 6 A CB -1.153 17.849 19.000 0.004 0.000 0.815 6 A HN 0.077 8.232 8.150 0.008 0.000 0.449 7 L N -1.739 119.488 121.223 0.008 0.000 2.005 7 L HA -0.264 4.221 4.340 0.005 -0.142 0.207 7 L C 2.263 179.137 176.870 0.007 0.000 1.072 7 L CA 3.318 58.162 54.840 0.007 0.000 0.744 7 L CB -0.321 41.743 42.059 0.009 0.000 0.895 7 L HN -0.399 7.747 8.230 0.009 0.090 0.433 8 I N -4.428 116.148 120.570 0.009 0.000 2.286 8 I HA -0.430 3.744 4.170 0.007 0.000 0.248 8 I C 1.338 177.459 176.117 0.006 0.000 1.115 8 I CA 2.995 64.301 61.300 0.009 0.000 1.392 8 I CB -0.644 37.364 38.000 0.013 0.000 1.065 8 I HN 0.022 8.131 8.210 0.012 0.108 0.418 9 Q N -2.566 117.237 119.800 0.006 0.000 2.123 9 Q HA -0.156 4.186 4.340 0.003 0.000 0.199 9 Q C 2.331 178.332 176.000 0.002 0.000 0.966 9 Q CA 2.082 57.887 55.803 0.004 0.000 0.845 9 Q CB 0.602 29.341 28.738 0.003 0.000 0.907 9 Q HN 0.186 8.341 8.270 0.007 0.119 0.439 10 E N -0.401 119.800 120.200 0.002 0.000 2.285 10 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 10 E C 2.058 178.658 176.600 -0.000 0.000 0.997 10 E CA 2.051 58.451 56.400 0.001 0.000 0.845 10 E CB -0.344 29.356 29.700 0.001 0.000 0.782 10 E HN -0.402 7.882 8.360 0.003 0.078 0.491 11 L N 0.686 121.910 121.223 0.001 0.000 2.034 11 L HA -0.316 4.024 4.340 -0.001 0.000 0.217 11 L C -0.415 176.453 176.870 -0.003 0.000 1.077 11 L CA 4.929 59.768 54.840 -0.001 0.000 0.769 11 L CB -2.962 39.098 42.059 0.000 0.000 0.890 11 L HN 0.405 8.610 8.230 0.002 0.026 0.435 12 P HA -0.273 4.143 4.420 -0.006 0.000 0.216 12 P C 1.644 178.940 177.300 -0.007 0.000 1.153 12 P CA 3.410 66.507 63.100 -0.005 0.000 0.858 12 P CB -0.422 31.275 31.700 -0.004 0.000 0.789 13 D N -2.413 117.984 120.400 -0.005 0.000 2.149 13 D HA -0.158 4.478 4.640 -0.007 0.000 0.201 13 D C 2.178 178.475 176.300 -0.005 0.000 0.972 13 D CA 3.011 57.007 54.000 -0.005 0.000 0.835 13 D CB 0.204 41.002 40.800 -0.004 0.000 0.966 13 D HN -0.375 7.902 8.370 -0.004 0.091 0.476 14 R N -0.558 119.939 120.500 -0.004 0.000 2.091 14 R HA -0.392 3.946 4.340 -0.003 0.000 0.238 14 R C 2.434 178.730 176.300 -0.005 0.000 1.136 14 R CA 3.768 59.866 56.100 -0.004 0.000 0.959 14 R CB -0.057 30.242 30.300 -0.002 0.000 0.856 14 R HN 0.368 8.527 8.270 -0.003 0.109 0.437 15 I N 0.098 120.664 120.570 -0.007 0.000 2.500 15 I HA -0.273 3.892 4.170 -0.009 0.000 0.252 15 I C 1.254 177.363 176.117 -0.014 0.000 1.142 15 I CA 1.977 63.271 61.300 -0.010 0.000 1.451 15 I CB -0.480 37.514 38.000 -0.010 0.000 1.093 15 I HN 0.303 8.509 8.210 -0.006 0.000 0.430 16 Q N 0.070 119.861 119.800 -0.014 0.000 2.181 16 Q HA -0.405 3.920 4.340 -0.025 0.000 0.205 16 Q C 2.367 178.357 176.000 -0.017 0.000 0.980 16 Q CA 3.544 59.336 55.803 -0.019 0.000 0.862 16 Q CB -0.152 28.577 28.738 -0.016 0.000 0.905 16 Q HN 0.387 8.471 8.270 -0.012 0.179 0.429 17 T N 0.969 115.517 114.554 -0.011 0.000 2.937 17 T HA -0.213 4.132 4.350 -0.007 0.000 0.260 17 T C 1.467 176.163 174.700 -0.007 0.000 1.051 17 T CA 3.514 65.609 62.100 -0.007 0.000 1.141 17 T CB -0.135 68.730 68.868 -0.004 0.000 0.879 17 T HN -0.153 7.867 8.240 -0.009 0.214 0.459 18 A N 0.899 123.715 122.820 -0.007 0.000 2.024 18 A HA -0.167 4.152 4.320 -0.003 0.000 0.220 18 A C 1.091 178.670 177.584 -0.008 0.000 1.164 18 A CA 2.631 54.665 52.037 -0.006 0.000 0.643 18 A CB -0.427 18.570 19.000 -0.006 0.000 0.806 18 A HN 0.179 8.126 8.150 -0.008 0.199 0.451 19 V N -4.739 115.166 119.914 -0.015 0.000 3.645 19 V HA 0.130 4.241 4.120 -0.015 0.000 0.275 19 V C 0.957 177.033 176.094 -0.030 0.000 1.356 19 V CA 0.819 63.105 62.300 -0.024 0.000 1.051 19 V CB 0.860 32.662 31.823 -0.036 0.000 0.828 19 V HN -0.240 7.899 8.190 -0.017 0.041 0.441 20 E N 2.200 122.386 120.200 -0.023 0.000 2.118 20 E HA -0.343 3.984 4.350 -0.039 0.000 0.195 20 E C 1.514 178.113 176.600 -0.002 0.000 0.992 20 E CA 3.243 59.631 56.400 -0.021 0.000 0.804 20 E CB -1.756 27.937 29.700 -0.012 0.000 0.741 20 E HN -0.210 8.023 8.360 -0.018 0.117 0.458 21 A N -0.969 121.856 122.820 0.008 0.000 1.883 21 A HA -0.278 4.059 4.320 0.028 0.000 0.217 21 A C 1.663 179.275 177.584 0.047 0.000 1.186 21 A CA 2.791 54.843 52.037 0.025 0.000 0.624 21 A CB -1.103 17.910 19.000 0.021 0.000 0.822 21 A HN -0.231 7.912 8.150 0.003 0.009 0.444 22 A N -2.810 120.033 122.820 0.039 0.000 1.968 22 A HA -0.166 4.212 4.320 0.097 0.000 0.217 22 A C 2.410 180.071 177.584 0.127 0.000 1.169 22 A CA 2.495 54.577 52.037 0.076 0.000 0.638 22 A CB -0.466 18.562 19.000 0.047 0.000 0.812 22 A HN -0.668 7.409 8.150 0.017 0.083 0.446 23 M N -2.568 117.023 119.600 -0.014 0.000 2.132 23 M HA -0.077 4.056 4.480 -0.577 0.000 0.263 23 M C 2.306 178.663 176.300 0.095 0.000 1.065 23 M CA 1.135 56.334 55.300 -0.167 0.000 1.122 23 M CB -0.200 32.263 32.600 -0.228 0.000 1.365 23 M HN -0.020 8.167 8.290 -0.034 0.083 0.411 24 G N -4.508 104.346 108.800 0.091 0.000 2.848 24 G HA2 -0.098 3.934 3.960 0.120 0.000 0.208 24 G HA3 -0.098 3.905 3.960 0.071 0.000 0.208 24 G C -0.315 174.678 174.900 0.155 0.000 1.152 24 G CA -0.407 44.761 45.100 0.113 0.000 0.789 24 G HN -0.184 8.027 8.290 0.047 0.108 0.531 25 M N 0.454 120.182 119.600 0.213 0.000 2.260 25 M HA -0.144 4.419 4.480 0.138 0.000 0.348 25 M C -0.380 176.076 176.300 0.261 0.000 1.342 25 M CA 1.228 56.657 55.300 0.216 0.000 1.040 25 M CB 0.808 33.544 32.600 0.228 0.000 1.810 25 M HN -0.997 7.221 8.290 0.222 0.205 0.453 26 S N 7.638 123.409 115.700 0.119 0.000 3.483 26 S HA 0.040 4.458 4.470 -0.086 0.000 0.274 26 S C 0.187 174.773 174.600 -0.022 0.000 1.289 26 S CA -0.857 57.338 58.200 -0.007 0.000 0.938 26 S CB -1.373 61.809 63.200 -0.030 0.000 1.453 26 S HN 0.398 8.762 8.310 0.091 0.000 0.494 27 Y N 4.166 124.449 120.300 -0.029 0.000 2.544 27 Y HA -0.054 4.476 4.550 -0.034 0.000 0.286 27 Y C 0.892 176.763 175.900 -0.049 0.000 1.141 27 Y CA -0.077 57.992 58.100 -0.052 0.000 1.299 27 Y CB -1.232 37.162 38.460 -0.110 0.000 1.030 27 Y HN -0.343 7.874 8.280 -0.053 0.030 0.543 28 Q N -1.787 117.676 119.800 -0.561 0.000 2.437 28 Q HA -0.260 3.897 4.340 -0.305 0.000 0.210 28 Q C 0.160 176.067 176.000 -0.155 0.000 0.972 28 Q CA 1.598 57.184 55.803 -0.362 0.000 0.903 28 Q CB -1.296 27.210 28.738 -0.388 0.000 0.967 28 Q HN 0.006 7.763 8.270 -0.761 0.056 0.486 29 D N -0.424 119.910 120.400 -0.110 0.000 2.309 29 D HA -0.153 4.455 4.640 -0.053 0.000 0.212 29 D C 0.112 176.397 176.300 -0.026 0.000 0.968 29 D CA 1.320 55.289 54.000 -0.051 0.000 0.882 29 D CB -0.048 40.736 40.800 -0.028 0.000 0.918 29 D HN -0.564 7.677 8.370 -0.130 0.051 0.503 30 A N -0.546 122.265 122.820 -0.014 0.000 2.294 30 A HA 0.455 4.778 4.320 0.005 0.000 0.330 30 A C -2.478 175.109 177.584 0.005 0.000 1.133 30 A CA -2.330 49.712 52.037 0.009 0.000 0.836 30 A CB 0.107 19.130 19.000 0.038 0.000 1.190 30 A HN -0.371 7.570 8.150 -0.025 0.195 0.492 31 P HA -0.062 4.357 4.420 -0.000 0.000 0.270 31 P C 0.432 177.743 177.300 0.017 0.000 1.221 31 P CA -0.076 63.028 63.100 0.007 0.000 0.788 31 P CB 0.799 32.503 31.700 0.007 0.000 0.904 32 N N 1.612 120.320 118.700 0.014 0.000 2.036 32 N HA -0.481 4.278 4.740 0.032 0.000 0.195 32 N C 1.425 176.951 175.510 0.027 0.000 1.037 32 N CA 4.518 57.581 53.050 0.023 0.000 0.855 32 N CB -0.608 37.888 38.487 0.015 0.000 1.033 32 N HN 0.369 8.753 8.380 0.007 0.000 0.423 33 N N -0.109 118.601 118.700 0.017 0.000 2.084 33 N HA -0.198 4.548 4.740 0.011 0.000 0.190 33 N C 2.116 177.632 175.510 0.011 0.000 1.030 33 N CA 2.800 55.857 53.050 0.012 0.000 0.849 33 N CB -1.060 37.431 38.487 0.007 0.000 1.012 33 N HN 0.448 8.835 8.380 0.013 0.000 0.423 34 V N -4.939 114.985 119.914 0.015 0.000 2.453 34 V HA 0.038 4.443 4.120 0.006 -0.281 0.247 34 V C 2.140 178.248 176.094 0.023 0.000 1.048 34 V CA 2.291 64.599 62.300 0.014 0.000 1.049 34 V CB -0.056 31.776 31.823 0.015 0.000 0.672 34 V HN -0.426 7.775 8.190 0.017 0.000 0.457 35 R N -1.312 119.222 120.500 0.057 0.000 2.115 35 R HA -0.246 4.167 4.340 0.122 0.000 0.226 35 R C 2.328 178.659 176.300 0.052 0.000 1.100 35 R CA 2.860 59.040 56.100 0.133 0.000 0.980 35 R CB -0.317 30.127 30.300 0.239 0.000 0.875 35 R HN 0.161 8.462 8.270 0.052 0.000 0.445 36 R N -0.636 119.881 120.500 0.028 0.000 2.127 36 R HA -0.281 4.043 4.340 -0.026 0.000 0.238 36 R C 2.032 178.298 176.300 -0.056 0.000 1.134 36 R CA 2.998 59.089 56.100 -0.016 0.000 0.975 36 R CB -1.006 29.295 30.300 0.003 0.000 0.865 36 R HN 0.711 8.818 8.270 0.043 0.189 0.447 37 D N 0.203 120.578 120.400 -0.042 0.000 2.182 37 D HA -0.213 4.402 4.640 -0.041 0.000 0.201 37 D C 2.373 178.616 176.300 -0.095 0.000 0.986 37 D CA 3.462 57.433 54.000 -0.049 0.000 0.847 37 D CB -0.384 40.400 40.800 -0.026 0.000 0.942 37 D HN -0.237 8.014 8.370 -0.019 0.108 0.467 38 L N -2.148 118.982 121.223 -0.155 0.000 2.217 38 L HA -0.114 4.101 4.340 -0.208 0.000 0.211 38 L C 2.194 178.758 176.870 -0.511 0.000 1.107 38 L CA 1.660 56.306 54.840 -0.323 0.000 0.783 38 L CB -1.255 40.541 42.059 -0.438 0.000 0.919 38 L HN -0.557 7.505 8.230 -0.107 0.103 0.442 39 D N 1.352 121.511 120.400 -0.402 0.000 2.144 39 D HA -0.314 4.044 4.640 -0.471 0.000 0.199 39 D C 1.969 178.200 176.300 -0.115 0.000 0.984 39 D CA 3.702 57.527 54.000 -0.290 0.000 0.834 39 D CB 0.240 40.968 40.800 -0.120 0.000 0.955 39 D HN 0.327 8.272 8.370 -0.272 0.261 0.465 40 N N -0.355 118.293 118.700 -0.087 0.000 2.188 40 N HA -0.268 4.458 4.740 -0.023 0.000 0.184 40 N C 2.134 177.627 175.510 -0.029 0.000 1.018 40 N CA 3.463 56.489 53.050 -0.041 0.000 0.858 40 N CB 0.313 38.780 38.487 -0.033 0.000 0.989 40 N HN 0.266 8.477 8.380 -0.101 0.108 0.426 41 L N 0.844 122.037 121.223 -0.051 0.000 2.042 41 L HA -0.387 3.947 4.340 -0.010 0.000 0.210 41 L C 1.634 178.535 176.870 0.051 0.000 1.076 41 L CA 3.248 58.080 54.840 -0.014 0.000 0.749 41 L CB -0.262 41.777 42.059 -0.034 0.000 0.893 41 L HN -0.228 7.877 8.230 -0.091 0.071 0.432 42 H N -0.505 118.470 119.070 -0.158 0.000 2.276 42 H HA -0.283 4.202 4.556 -0.119 0.000 0.301 42 H C 2.209 177.490 175.328 -0.078 0.000 1.073 42 H CA 2.986 58.953 56.048 -0.136 0.000 1.311 42 H CB 0.327 29.975 29.762 -0.190 0.000 1.379 42 H HN 0.266 8.332 8.280 -0.001 0.213 0.494 43 A N -0.497 122.362 122.820 0.065 0.000 1.877 43 A HA -0.292 4.039 4.320 0.019 0.000 0.216 43 A C 2.231 179.816 177.584 0.002 0.000 1.186 43 A CA 3.449 55.499 52.037 0.022 0.000 0.620 43 A CB -0.657 18.352 19.000 0.015 0.000 0.822 43 A HN 0.620 8.700 8.150 0.066 0.110 0.443 44 C N -3.071 116.230 119.300 0.001 0.000 2.446 44 C HA -0.122 4.334 4.460 -0.006 0.000 0.279 44 C C 2.277 177.260 174.990 -0.011 0.000 1.366 44 C CA 3.560 62.575 59.018 -0.006 0.000 1.763 44 C CB -1.168 26.569 27.740 -0.006 0.000 1.929 44 C HN 0.360 8.482 8.230 0.005 0.111 0.509 45 L N 0.423 121.638 121.223 -0.014 0.000 2.202 45 L HA -0.163 4.166 4.340 -0.018 0.000 0.205 45 L C 1.698 178.544 176.870 -0.040 0.000 1.083 45 L CA 2.573 57.399 54.840 -0.024 0.000 0.790 45 L CB -0.982 41.064 42.059 -0.022 0.000 0.942 45 L HN 0.450 8.572 8.230 -0.006 0.104 0.452 46 N N 0.438 119.104 118.700 -0.057 0.000 2.084 46 N HA -0.355 4.343 4.740 -0.071 0.000 0.190 46 N C 1.907 177.396 175.510 -0.035 0.000 1.030 46 N CA 3.432 56.444 53.050 -0.063 0.000 0.849 46 N CB -0.197 38.240 38.487 -0.083 0.000 1.012 46 N HN 0.167 8.408 8.380 -0.057 0.105 0.423 47 K N -0.078 120.307 120.400 -0.024 0.000 2.044 47 K HA -0.368 3.944 4.320 -0.014 0.000 0.210 47 K C 1.654 178.245 176.600 -0.015 0.000 1.049 47 K CA 3.365 59.643 56.287 -0.016 0.000 0.927 47 K CB -0.034 32.460 32.500 -0.010 0.000 0.713 47 K HN 0.208 8.334 8.250 -0.022 0.110 0.443 48 A N -1.222 121.588 122.820 -0.016 0.000 1.933 48 A HA -0.174 4.140 4.320 -0.011 0.000 0.218 48 A C 2.571 180.146 177.584 -0.015 0.000 1.175 48 A CA 2.850 54.879 52.037 -0.014 0.000 0.628 48 A CB -0.631 18.361 19.000 -0.013 0.000 0.814 48 A HN 0.001 7.925 8.150 -0.018 0.215 0.444 49 K N -1.917 118.471 120.400 -0.020 0.000 2.063 49 K HA -0.363 3.947 4.320 -0.016 0.000 0.208 49 K C 2.395 178.986 176.600 -0.015 0.000 1.048 49 K CA 3.329 59.604 56.287 -0.019 0.000 0.928 49 K CB -0.141 32.343 32.500 -0.026 0.000 0.713 49 K HN -0.064 8.067 8.250 -0.025 0.104 0.442 50 L N -1.777 119.437 121.223 -0.016 0.000 2.179 50 L HA -0.129 4.205 4.340 -0.011 0.000 0.208 50 L C 1.320 178.185 176.870 -0.009 0.000 1.096 50 L CA 2.472 57.305 54.840 -0.012 0.000 0.779 50 L CB -0.436 41.615 42.059 -0.012 0.000 0.922 50 L HN -0.305 7.810 8.230 -0.018 0.104 0.443 51 T N 0.342 114.891 114.554 -0.009 0.000 2.788 51 T HA -0.365 3.981 4.350 -0.005 0.000 0.268 51 T C 2.424 177.121 174.700 -0.006 0.000 1.044 51 T CA 4.223 66.319 62.100 -0.006 0.000 1.139 51 T CB -0.579 68.285 68.868 -0.006 0.000 0.867 51 T HN 0.557 8.685 8.240 -0.010 0.106 0.454 52 V N 1.339 121.249 119.914 -0.006 0.000 2.548 52 V HA -0.321 3.797 4.120 -0.004 0.000 0.249 52 V C 1.982 178.073 176.094 -0.005 0.000 1.055 52 V CA 3.297 65.594 62.300 -0.005 0.000 1.065 52 V CB -1.208 30.611 31.823 -0.006 0.000 0.681 52 V HN -0.515 7.664 8.190 -0.008 0.006 0.462 53 G N -0.000 108.796 108.800 -0.006 0.000 2.446 53 G HA2 -0.358 3.599 3.960 -0.005 0.000 0.217 53 G HA3 -0.358 3.625 3.960 -0.006 -0.027 0.217 53 G C 1.459 176.357 174.900 -0.003 0.000 1.168 53 G CA 2.398 47.495 45.100 -0.005 0.000 0.771 53 G HN 0.393 8.458 8.290 -0.008 0.221 0.551 54 R N 1.444 121.942 120.500 -0.003 0.000 2.153 54 R HA -0.079 4.260 4.340 -0.001 0.000 0.218 54 R C 2.229 178.528 176.300 -0.001 0.000 1.072 54 R CA 2.134 58.233 56.100 -0.002 0.000 0.990 54 R CB -0.367 29.932 30.300 -0.002 0.000 0.889 54 R HN 0.450 8.612 8.270 -0.004 0.105 0.452 55 M N 1.135 120.735 119.600 -0.001 0.000 2.132 55 M HA -0.241 4.238 4.480 -0.001 0.000 0.263 55 M C 1.601 177.901 176.300 0.001 0.000 1.065 55 M CA 2.684 57.983 55.300 -0.001 0.000 1.122 55 M CB -0.560 32.039 32.600 -0.002 0.000 1.365 55 M HN -0.263 7.925 8.290 -0.002 0.101 0.411 56 V N -0.482 119.433 119.914 0.001 0.000 2.358 56 V HA -0.506 3.617 4.120 0.004 0.000 0.246 56 V C 1.988 178.085 176.094 0.004 0.000 1.047 56 V CA 4.924 67.226 62.300 0.003 0.000 1.035 56 V CB -0.597 31.227 31.823 0.002 0.000 0.658 56 V HN 0.485 8.675 8.190 -0.000 0.000 0.452 57 T N 1.360 115.916 114.554 0.002 0.000 2.788 57 T HA -0.407 3.945 4.350 0.004 0.000 0.268 57 T C 2.034 176.736 174.700 0.004 0.000 1.044 57 T CA 4.552 66.654 62.100 0.003 0.000 1.139 57 T CB -0.608 68.260 68.868 0.001 0.000 0.867 57 T HN -0.327 7.842 8.240 0.001 0.072 0.454 58 S N 1.729 117.431 115.700 0.003 0.000 2.359 58 S HA -0.241 4.231 4.470 0.004 0.000 0.224 58 S C 2.519 177.123 174.600 0.006 0.000 1.035 58 S CA 3.111 61.313 58.200 0.004 0.000 1.018 58 S CB -0.237 62.964 63.200 0.002 0.000 0.876 58 S HN 0.044 8.147 8.310 0.002 0.208 0.448 59 L N 0.846 122.073 121.223 0.008 0.000 2.141 59 L HA -0.218 4.130 4.340 0.013 0.000 0.209 59 L C 1.930 178.810 176.870 0.016 0.000 1.094 59 L CA 2.642 57.490 54.840 0.012 0.000 0.763 59 L CB -0.151 41.916 42.059 0.013 0.000 0.908 59 L HN -0.565 7.668 8.230 0.006 0.000 0.437 60 L N -4.651 116.580 121.223 0.012 0.000 2.478 60 L HA -0.196 4.153 4.340 0.015 0.000 0.223 60 L C 0.529 177.406 176.870 0.012 0.000 1.140 60 L CA 1.307 56.154 54.840 0.012 0.000 0.842 60 L CB 0.026 42.090 42.059 0.008 0.000 0.953 60 L HN -0.287 7.812 8.230 0.010 0.136 0.452 61 E N -4.169 116.037 120.200 0.011 0.000 2.370 61 E HA 0.046 4.401 4.350 0.009 0.000 0.194 61 E C -0.983 175.624 176.600 0.012 0.000 1.057 61 E CA -0.722 55.683 56.400 0.009 0.000 1.011 61 E CB -0.769 28.935 29.700 0.007 0.000 1.132 61 E HN -0.476 7.728 8.360 0.010 0.162 0.450 62 K N -2.556 117.854 120.400 0.017 0.000 2.565 62 K HA 0.494 4.826 4.320 0.018 0.000 0.251 62 K C -2.231 174.387 176.600 0.031 0.000 0.956 62 K CA -3.208 53.092 56.287 0.022 0.000 0.809 62 K CB 1.234 33.746 32.500 0.021 0.000 1.267 62 K HN -0.768 7.404 8.250 0.018 0.089 0.438 63 P HA -0.076 4.359 4.420 0.025 0.000 0.217 63 P C 0.967 178.301 177.300 0.057 0.000 1.151 63 P CA 1.970 65.090 63.100 0.033 0.000 0.828 63 P CB 0.089 31.802 31.700 0.023 0.000 0.788 64 S N -0.331 115.419 115.700 0.082 0.000 2.356 64 S HA -0.181 4.394 4.470 0.175 0.000 0.223 64 S C 2.276 177.014 174.600 0.230 0.000 1.032 64 S CA 3.003 61.300 58.200 0.162 0.000 1.005 64 S CB -1.129 62.153 63.200 0.136 0.000 0.867 64 S HN 0.112 8.460 8.310 0.063 0.000 0.449 65 V N 2.540 122.531 119.914 0.129 0.000 2.255 65 V HA -0.366 3.824 4.120 0.117 0.000 0.247 65 V C 1.894 178.059 176.094 0.117 0.000 1.051 65 V CA 3.832 66.198 62.300 0.109 0.000 1.018 65 V CB -0.260 31.594 31.823 0.051 0.000 0.641 65 V HN -0.277 7.965 8.190 0.086 0.000 0.445 66 V N -0.388 119.572 119.914 0.076 0.000 2.287 66 V HA -0.551 3.597 4.120 0.046 0.000 0.248 66 V C 1.933 178.053 176.094 0.045 0.000 1.053 66 V CA 3.977 66.307 62.300 0.050 0.000 1.027 66 V CB -1.266 30.573 31.823 0.028 0.000 0.646 66 V HN -0.142 8.086 8.190 0.064 0.000 0.447 67 A N -0.285 122.555 122.820 0.032 0.000 1.940 67 A HA -0.225 4.272 4.320 -0.053 -0.209 0.219 67 A C 2.491 180.012 177.584 -0.105 0.000 1.176 67 A CA 2.807 54.812 52.037 -0.053 0.000 0.631 67 A CB -0.644 18.292 19.000 -0.106 0.000 0.814 67 A HN 0.269 8.343 8.150 0.053 0.108 0.446 68 Y N -1.756 118.543 120.300 -0.001 0.000 2.242 68 Y HA -0.365 4.185 4.550 -0.001 0.000 0.291 68 Y C 2.492 178.391 175.900 -0.001 0.000 1.137 68 Y CA 4.026 62.126 58.100 -0.001 0.000 1.181 68 Y CB -0.042 38.417 38.460 -0.001 0.000 0.989 68 Y HN -0.609 7.800 8.280 0.230 0.009 0.527 69 L N -2.319 118.982 121.223 0.130 0.000 2.017 69 L HA -0.443 3.945 4.340 0.079 0.000 0.208 69 L C 2.344 179.234 176.870 0.034 0.000 1.073 69 L CA 2.973 57.856 54.840 0.072 0.000 0.745 69 L CB -0.428 41.663 42.059 0.053 0.000 0.894 69 L HN -0.564 7.671 8.230 0.142 0.081 0.432 70 E N -2.862 117.344 120.200 0.010 0.000 2.158 70 E HA -0.181 4.168 4.350 -0.001 0.000 0.191 70 E C 1.409 177.993 176.600 -0.026 0.000 0.982 70 E CA 1.000 57.394 56.400 -0.009 0.000 0.823 70 E CB 0.414 30.104 29.700 -0.017 0.000 0.766 70 E HN -0.202 8.165 8.360 0.011 0.000 0.468 71 G N -0.577 108.191 108.800 -0.054 0.000 2.226 71 G HA2 -0.370 3.532 3.960 -0.097 0.000 0.176 71 G HA3 -0.370 3.562 3.960 -0.047 0.000 0.176 71 G C -0.537 174.291 174.900 -0.121 0.000 1.042 71 G CA -0.039 45.012 45.100 -0.081 0.000 0.732 71 G HN -0.005 8.139 8.290 -0.060 0.109 0.494 72 K N 0.000 120.302 120.400 -0.164 0.000 0.000 72 K HA 0.000 4.256 4.320 -0.107 0.000 0.000 72 K CA 0.000 56.197 56.287 -0.150 0.000 0.000 72 K CB 0.000 32.432 32.500 -0.114 0.000 0.000 72 K HN 0.000 8.021 8.250 -0.181 0.121 0.000