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 1yx5_16_B DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRGG 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 M HA 0.000 4.479 4.480 -0.002 0.000 0.000 1 M C 0.000 176.285 176.300 -0.024 0.000 0.000 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.000 1 M CB 0.000 32.600 32.600 -0.000 0.000 0.000 2 Q N 0.954 120.741 119.800 -0.023 0.000 2.222 2 Q HA 1.024 5.504 4.340 -0.111 -0.207 0.252 2 Q C -0.590 175.366 176.000 -0.073 0.000 0.926 2 Q CA -0.680 55.072 55.803 -0.085 0.000 0.899 2 Q CB 2.450 31.129 28.738 -0.097 0.000 1.250 2 Q HN 0.254 8.526 8.270 0.003 0.000 0.441 3 I N -4.157 116.309 120.570 -0.173 0.000 2.969 3 I HA 0.389 4.648 4.170 0.149 0.000 0.307 3 I C -2.346 173.614 176.117 -0.261 0.000 1.149 3 I CA -1.235 60.032 61.300 -0.055 0.000 1.008 3 I CB 4.077 42.069 38.000 -0.013 0.000 1.232 3 I HN 0.578 8.646 8.210 -0.236 0.000 0.435 4 F N -0.031 119.920 119.950 0.002 0.000 2.480 4 F HA 0.823 5.564 4.527 -0.010 -0.220 0.329 4 F C -0.510 175.281 175.800 -0.015 0.000 1.091 4 F CA -2.042 55.954 58.000 -0.007 0.000 0.972 4 F CB 3.395 42.392 39.000 -0.006 0.000 1.150 4 F HN 0.422 9.000 8.300 0.464 0.000 0.467 5 V N 1.951 121.928 119.914 0.106 0.000 2.443 5 V HA 0.352 4.652 4.120 0.037 -0.158 0.293 5 V C -1.177 174.921 176.094 0.007 0.000 1.021 5 V CA -0.932 61.391 62.300 0.039 0.000 0.848 5 V CB 2.438 34.269 31.823 0.012 0.000 0.998 5 V HN 0.675 8.914 8.190 0.080 0.000 0.424 6 K N 8.324 128.679 120.400 -0.075 0.000 2.159 6 K HA 0.903 5.448 4.320 -0.028 -0.242 0.266 6 K C -0.002 176.562 176.600 -0.061 0.000 0.975 6 K CA -1.603 54.631 56.287 -0.089 0.000 0.865 6 K CB 2.749 35.131 32.500 -0.198 0.000 1.087 6 K HN 0.815 8.977 8.250 -0.147 0.000 0.446 7 T N 0.703 115.251 114.554 -0.011 0.000 2.897 7 T HA 0.572 5.116 4.350 0.029 -0.177 0.278 7 T C 1.908 176.628 174.700 0.035 0.000 0.981 7 T CA -2.412 59.699 62.100 0.018 0.000 0.973 7 T CB 1.926 70.803 68.868 0.016 0.000 1.092 7 T HN 0.410 8.646 8.240 -0.006 0.000 0.543 8 L N 0.006 121.256 121.223 0.046 0.000 2.549 8 L HA -0.163 4.217 4.340 0.066 0.000 0.230 8 L C 1.248 178.136 176.870 0.031 0.000 1.162 8 L CA 2.237 57.105 54.840 0.047 0.000 0.834 8 L CB -0.773 41.309 42.059 0.038 0.000 0.947 8 L HN 0.776 9.032 8.230 0.043 0.000 0.452 9 T N -5.971 108.597 114.554 0.023 0.000 3.044 9 T HA -0.035 4.324 4.350 0.016 0.000 0.250 9 T C 1.059 175.768 174.700 0.015 0.000 1.081 9 T CA -0.001 62.109 62.100 0.017 0.000 1.040 9 T CB 0.955 69.831 68.868 0.014 0.000 0.962 9 T HN -0.579 7.598 8.240 0.023 0.076 0.506 10 G N 2.756 111.565 108.800 0.015 0.000 2.163 10 G HA2 -0.391 3.574 3.960 0.009 0.000 0.213 10 G HA3 -0.391 3.575 3.960 0.011 0.000 0.213 10 G C -1.772 173.134 174.900 0.009 0.000 0.991 10 G CA -0.351 44.756 45.100 0.010 0.000 0.653 10 G HN -0.205 7.936 8.290 0.017 0.160 0.518 11 K N 1.776 122.183 120.400 0.011 0.000 2.297 11 K HA 0.158 4.489 4.320 0.018 0.000 0.286 11 K C -1.192 175.420 176.600 0.020 0.000 1.053 11 K CA -0.547 55.749 56.287 0.015 0.000 0.940 11 K CB 0.896 33.404 32.500 0.013 0.000 1.019 11 K HN -0.593 7.618 8.250 0.011 0.046 0.475 12 T N 7.607 122.184 114.554 0.039 0.000 2.779 12 T HA 0.449 5.070 4.350 0.054 -0.238 0.280 12 T C -0.697 174.052 174.700 0.082 0.000 0.987 12 T CA -0.481 61.664 62.100 0.075 0.000 0.966 12 T CB 0.920 69.856 68.868 0.114 0.000 0.933 12 T HN 0.229 8.494 8.240 0.041 0.000 0.442 13 I N 6.455 127.053 120.570 0.047 0.000 2.412 13 I HA 0.207 4.371 4.170 -0.011 0.000 0.296 13 I C -0.952 175.088 176.117 -0.127 0.000 0.987 13 I CA -1.076 60.213 61.300 -0.018 0.000 1.180 13 I CB 1.902 39.885 38.000 -0.028 0.000 1.340 13 I HN 0.822 8.949 8.210 0.044 0.110 0.455 14 T N 8.553 122.964 114.554 -0.237 0.000 2.743 14 T HA 0.457 4.468 4.350 -0.908 -0.206 0.292 14 T C -0.979 173.515 174.700 -0.343 0.000 0.972 14 T CA -0.097 61.659 62.100 -0.573 0.000 0.967 14 T CB 0.460 68.954 68.868 -0.625 0.000 0.926 14 T HN 0.198 8.352 8.240 -0.144 0.000 0.459 15 L N 4.866 125.901 121.223 -0.313 0.000 2.279 15 L HA 0.548 4.799 4.340 -0.149 0.000 0.262 15 L C -1.888 174.887 176.870 -0.159 0.000 1.019 15 L CA -1.741 52.992 54.840 -0.178 0.000 0.823 15 L CB 3.400 45.386 42.059 -0.121 0.000 1.358 15 L HN 0.633 8.636 8.230 -0.378 0.000 0.432 16 E N 1.432 121.570 120.200 -0.104 0.000 2.113 16 E HA 0.397 4.811 4.350 -0.086 -0.116 0.273 16 E C -0.890 175.677 176.600 -0.055 0.000 0.924 16 E CA -0.687 55.666 56.400 -0.077 0.000 0.764 16 E CB 0.438 30.102 29.700 -0.060 0.000 1.104 16 E HN 0.151 8.459 8.360 -0.088 0.000 0.406 17 V N 0.822 120.707 119.914 -0.048 0.000 3.182 17 V HA 0.657 4.759 4.120 -0.030 0.000 0.308 17 V C -2.010 174.069 176.094 -0.025 0.000 1.240 17 V CA -2.883 59.397 62.300 -0.034 0.000 1.063 17 V CB 3.177 34.979 31.823 -0.034 0.000 1.076 17 V HN 0.818 8.873 8.190 -0.052 0.104 0.446 18 E N -0.550 119.638 120.200 -0.020 0.000 2.249 18 E HA 0.406 4.746 4.350 -0.016 0.000 0.263 18 E C -0.655 175.935 176.600 -0.017 0.000 0.950 18 E CA -2.887 53.503 56.400 -0.017 0.000 0.827 18 E CB 1.548 31.239 29.700 -0.015 0.000 1.220 18 E HN 0.584 9.428 8.360 -0.019 -0.495 0.411 19 P HA -0.027 4.378 4.420 -0.025 0.000 0.222 19 P C -0.097 177.188 177.300 -0.025 0.000 1.153 19 P CA 2.082 65.168 63.100 -0.023 0.000 0.798 19 P CB 0.480 32.166 31.700 -0.023 0.000 0.796 20 S N -4.434 111.253 115.700 -0.021 0.000 2.603 20 S HA -0.076 4.377 4.470 -0.028 0.000 0.220 20 S C -0.552 174.039 174.600 -0.016 0.000 0.967 20 S CA 0.959 59.146 58.200 -0.022 0.000 0.920 20 S CB -0.359 62.830 63.200 -0.019 0.000 0.773 20 S HN -0.116 8.155 8.310 -0.019 0.028 0.529 21 D N 2.903 123.296 120.400 -0.012 0.000 2.382 21 D HA 0.080 4.716 4.640 -0.006 0.000 0.245 21 D C -0.402 175.900 176.300 0.005 0.000 1.120 21 D CA 1.232 55.228 54.000 -0.005 0.000 0.890 21 D CB 0.846 41.642 40.800 -0.007 0.000 1.201 21 D HN -0.699 7.475 8.370 -0.013 0.189 0.433 22 T N -1.731 112.829 114.554 0.009 0.000 2.882 22 T HA 0.148 4.658 4.350 0.029 -0.144 0.287 22 T C 1.360 176.084 174.700 0.039 0.000 1.014 22 T CA -0.482 61.633 62.100 0.025 0.000 1.049 22 T CB 2.120 70.999 68.868 0.018 0.000 1.001 22 T HN -0.078 8.165 8.240 0.005 0.000 0.525 23 I N 1.515 122.126 120.570 0.069 0.000 2.335 23 I HA -0.416 3.787 4.170 0.056 0.000 0.251 23 I C 1.693 177.831 176.117 0.036 0.000 1.129 23 I CA 1.767 63.105 61.300 0.064 0.000 1.402 23 I CB -1.745 36.314 38.000 0.098 0.000 1.069 23 I HN 0.441 8.705 8.210 0.090 0.000 0.424 24 E N 0.057 120.277 120.200 0.033 0.000 2.110 24 E HA -0.357 4.005 4.350 0.020 0.000 0.193 24 E C 2.023 178.631 176.600 0.013 0.000 0.988 24 E CA 3.132 59.544 56.400 0.021 0.000 0.804 24 E CB -0.503 29.209 29.700 0.020 0.000 0.745 24 E HN -0.474 7.896 8.360 0.040 0.015 0.458 25 N N -0.816 117.891 118.700 0.012 0.000 2.270 25 N HA -0.160 4.581 4.740 0.002 0.000 0.181 25 N C 2.434 177.944 175.510 0.000 0.000 1.016 25 N CA 2.919 55.971 53.050 0.004 0.000 0.870 25 N CB -0.163 38.326 38.487 0.002 0.000 0.979 25 N HN -0.664 7.613 8.380 0.016 0.112 0.431 26 V N 0.489 120.405 119.914 0.004 0.000 2.453 26 V HA -0.478 3.636 4.120 -0.010 0.000 0.247 26 V C 1.410 177.502 176.094 -0.002 0.000 1.048 26 V CA 3.944 66.243 62.300 -0.002 0.000 1.049 26 V CB -0.750 31.076 31.823 0.004 0.000 0.672 26 V HN -0.278 7.798 8.190 0.012 0.121 0.457 27 K N 0.035 120.437 120.400 0.004 0.000 2.057 27 K HA -0.237 4.211 4.320 0.003 -0.126 0.207 27 K C 2.511 179.111 176.600 -0.000 0.000 1.049 27 K CA 3.659 59.948 56.287 0.003 0.000 0.931 27 K CB -0.267 32.237 32.500 0.008 0.000 0.714 27 K HN 0.003 8.258 8.250 0.009 0.000 0.440 28 A N -1.191 121.629 122.820 -0.001 0.000 1.972 28 A HA -0.316 4.003 4.320 -0.002 0.000 0.219 28 A C 1.691 179.271 177.584 -0.008 0.000 1.169 28 A CA 3.232 55.267 52.037 -0.003 0.000 0.635 28 A CB -0.721 18.278 19.000 -0.002 0.000 0.810 28 A HN -0.206 7.945 8.150 0.001 0.000 0.446 29 K N -1.687 118.707 120.400 -0.011 0.000 2.057 29 K HA -0.290 4.019 4.320 -0.018 0.000 0.206 29 K C 2.443 179.031 176.600 -0.020 0.000 1.050 29 K CA 3.297 59.573 56.287 -0.018 0.000 0.935 29 K CB -0.026 32.460 32.500 -0.024 0.000 0.715 29 K HN -0.688 7.437 8.250 -0.009 0.119 0.439 30 I N -0.127 120.433 120.570 -0.017 0.000 2.315 30 I HA -0.511 3.645 4.170 -0.022 0.000 0.248 30 I C 1.439 177.550 176.117 -0.011 0.000 1.117 30 I CA 3.760 65.050 61.300 -0.015 0.000 1.404 30 I CB -0.328 37.666 38.000 -0.009 0.000 1.071 30 I HN -0.205 7.913 8.210 -0.013 0.084 0.419 31 Q N 1.557 121.353 119.800 -0.008 0.000 2.020 31 Q HA -0.418 4.075 4.340 -0.004 -0.155 0.202 31 Q C 2.375 178.370 176.000 -0.008 0.000 0.982 31 Q CA 3.766 59.566 55.803 -0.005 0.000 0.838 31 Q CB -0.298 28.438 28.738 -0.003 0.000 0.899 31 Q HN -0.064 8.114 8.270 -0.007 0.088 0.423 32 D N -1.799 118.595 120.400 -0.010 0.000 2.221 32 D HA -0.234 4.401 4.640 -0.009 0.000 0.204 32 D C 2.053 178.346 176.300 -0.013 0.000 0.982 32 D CA 2.797 56.791 54.000 -0.011 0.000 0.857 32 D CB -0.050 40.743 40.800 -0.013 0.000 0.934 32 D HN -0.434 7.930 8.370 -0.010 0.000 0.475 33 K N -2.650 117.740 120.400 -0.016 0.000 2.137 33 K HA -0.040 4.269 4.320 -0.019 0.000 0.202 33 K C 1.305 177.898 176.600 -0.013 0.000 1.052 33 K CA 1.992 58.269 56.287 -0.018 0.000 0.961 33 K CB 0.924 33.409 32.500 -0.026 0.000 0.741 33 K HN -0.624 7.479 8.250 -0.016 0.137 0.452 34 E N -3.692 116.502 120.200 -0.010 0.000 2.207 34 E HA 0.079 4.426 4.350 -0.006 0.000 0.197 34 E C 0.573 177.170 176.600 -0.004 0.000 0.914 34 E CA 0.512 56.909 56.400 -0.006 0.000 0.914 34 E CB 2.453 32.151 29.700 -0.004 0.000 0.893 34 E HN 0.169 8.523 8.360 -0.010 0.000 0.479 35 G N -1.682 107.116 108.800 -0.004 0.000 2.174 35 G HA2 -0.285 3.730 3.960 -0.003 0.000 0.140 35 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.140 35 G C -1.003 173.897 174.900 -0.001 0.000 1.031 35 G CA -0.259 44.840 45.100 -0.002 0.000 0.728 35 G HN -0.500 7.725 8.290 -0.004 0.063 0.496 36 I N 1.787 122.357 120.570 -0.000 0.000 2.440 36 I HA 0.223 4.395 4.170 0.002 0.000 0.294 36 I C -1.834 174.284 176.117 0.002 0.000 0.995 36 I CA -3.377 57.924 61.300 0.002 0.000 1.306 36 I CB 1.060 39.062 38.000 0.003 0.000 1.407 36 I HN -0.446 7.764 8.210 -0.001 0.000 0.501 37 P HA 0.313 4.734 4.420 0.002 0.000 0.271 37 P C -1.434 175.869 177.300 0.004 0.000 1.220 37 P CA -1.577 61.525 63.100 0.003 0.000 0.768 37 P CB -0.347 31.355 31.700 0.003 0.000 0.848 38 P HA -0.176 4.247 4.420 0.005 0.000 0.220 38 P C 1.068 178.372 177.300 0.007 0.000 1.148 38 P CA 2.260 65.364 63.100 0.005 0.000 0.803 38 P CB 0.003 31.706 31.700 0.005 0.000 0.782 39 D N -1.903 118.501 120.400 0.006 0.000 2.219 39 D HA -0.196 4.448 4.640 0.008 0.000 0.205 39 D C 0.609 176.913 176.300 0.007 0.000 0.970 39 D CA 3.046 57.050 54.000 0.007 0.000 0.851 39 D CB -0.700 40.104 40.800 0.006 0.000 0.943 39 D HN 0.373 8.714 8.370 0.005 0.032 0.488 40 Q N -4.442 115.362 119.800 0.007 0.000 2.282 40 Q HA 0.169 4.638 4.340 0.007 -0.125 0.206 40 Q C -0.313 175.692 176.000 0.009 0.000 0.878 40 Q CA -1.189 54.618 55.803 0.007 0.000 0.944 40 Q CB 0.514 29.256 28.738 0.006 0.000 1.100 40 Q HN -0.444 7.682 8.270 0.006 0.148 0.509 41 Q N 0.501 120.307 119.800 0.009 0.000 2.243 41 Q HA 0.317 4.774 4.340 0.012 -0.109 0.252 41 Q C -0.971 175.036 176.000 0.012 0.000 0.909 41 Q CA 0.117 55.927 55.803 0.011 0.000 0.922 41 Q CB 2.400 31.143 28.738 0.009 0.000 1.215 41 Q HN -0.611 7.468 8.270 0.008 0.196 0.427 42 R N 2.354 122.863 120.500 0.015 0.000 2.532 42 R HA 0.382 4.728 4.340 0.009 0.000 0.297 42 R C -2.133 174.179 176.300 0.020 0.000 0.984 42 R CA -1.212 54.896 56.100 0.014 0.000 0.884 42 R CB 3.565 33.873 30.300 0.013 0.000 1.182 42 R HN 0.188 8.469 8.270 0.019 0.000 0.442 43 L N 5.307 126.535 121.223 0.009 0.000 2.265 43 L HA 0.593 5.128 4.340 0.047 -0.167 0.289 43 L C -1.572 175.299 176.870 0.002 0.000 1.033 43 L CA -0.814 54.037 54.840 0.017 0.000 0.814 43 L CB 1.858 43.914 42.059 -0.004 0.000 1.203 43 L HN 0.568 8.797 8.230 -0.002 0.000 0.423 44 I N 3.453 124.061 120.570 0.064 0.000 2.509 44 I HA 0.505 4.796 4.170 -0.022 -0.135 0.293 44 I C -2.038 174.178 176.117 0.165 0.000 1.020 44 I CA -1.206 60.121 61.300 0.045 0.000 1.088 44 I CB 3.452 41.459 38.000 0.012 0.000 1.267 44 I HN 0.844 9.124 8.210 0.116 0.000 0.430 45 F N 6.264 126.170 119.950 -0.073 0.000 2.601 45 F HA 0.530 5.114 4.527 0.095 0.000 0.309 45 F C -1.188 174.593 175.800 -0.032 0.000 1.089 45 F CA -1.374 56.622 58.000 -0.006 0.000 0.940 45 F CB 4.687 43.670 39.000 -0.028 0.000 1.273 45 F HN 0.777 9.122 8.300 0.075 0.000 0.450 46 A N 6.430 128.803 122.820 -0.746 0.000 2.774 46 A HA -0.407 3.639 4.320 -0.457 0.000 0.290 46 A C 0.023 177.500 177.584 -0.178 0.000 1.484 46 A CA 1.299 53.097 52.037 -0.399 0.000 0.863 46 A CB -2.074 16.845 19.000 -0.134 0.000 0.989 46 A HN 0.862 8.199 8.150 -1.356 0.000 0.554 47 G N -5.703 102.982 108.800 -0.192 0.000 2.184 47 G HA2 -0.479 3.388 3.960 -0.156 0.000 0.264 47 G HA3 -0.479 3.414 3.960 -0.112 0.000 0.264 47 G C -0.461 174.400 174.900 -0.065 0.000 0.975 47 G CA 0.216 45.239 45.100 -0.128 0.000 0.642 47 G HN 0.151 8.247 8.290 -0.260 0.037 0.536 48 K N 1.248 121.627 120.400 -0.035 0.000 2.244 48 K HA 0.249 4.564 4.320 -0.009 0.000 0.260 48 K C -1.373 175.189 176.600 -0.063 0.000 0.951 48 K CA -1.318 54.961 56.287 -0.013 0.000 0.826 48 K CB 2.282 34.811 32.500 0.049 0.000 1.108 48 K HN 0.149 8.171 8.250 -0.031 0.209 0.433 49 Q N 5.398 125.162 119.800 -0.061 0.000 2.304 49 Q HA -0.034 4.255 4.340 -0.086 0.000 0.260 49 Q C -0.600 175.285 176.000 -0.190 0.000 0.965 49 Q CA 0.201 55.950 55.803 -0.090 0.000 0.898 49 Q CB 0.733 29.449 28.738 -0.037 0.000 1.196 49 Q HN 0.367 8.619 8.270 -0.029 0.000 0.402 50 L N 6.614 127.658 121.223 -0.298 0.000 2.371 50 L HA 0.032 3.769 4.340 -1.006 0.000 0.272 50 L C -0.419 176.426 176.870 -0.041 0.000 1.124 50 L CA -0.117 54.429 54.840 -0.490 0.000 0.816 50 L CB 0.469 42.219 42.059 -0.516 0.000 1.129 50 L HN 0.344 8.447 8.230 -0.211 0.000 0.448 51 E N 2.684 123.001 120.200 0.195 0.000 2.227 51 E HA 0.067 4.470 4.350 0.087 0.000 0.282 51 E C 0.416 177.098 176.600 0.137 0.000 1.015 51 E CA -0.823 55.668 56.400 0.152 0.000 0.823 51 E CB 1.573 31.378 29.700 0.175 0.000 1.081 51 E HN 0.827 9.493 8.360 0.511 0.000 0.396 52 D N 5.188 125.636 120.400 0.079 0.000 2.239 52 D HA -0.305 4.373 4.640 0.062 0.000 0.202 52 D C 1.364 177.700 176.300 0.061 0.000 0.993 52 D CA 3.425 57.462 54.000 0.062 0.000 0.874 52 D CB -0.298 40.526 40.800 0.039 0.000 0.922 52 D HN 0.528 8.935 8.370 0.061 0.000 0.464 53 G N -3.296 105.540 108.800 0.061 0.000 2.813 53 G HA2 -0.099 3.878 3.960 0.029 0.000 0.209 53 G HA3 -0.099 3.881 3.960 0.033 0.000 0.209 53 G C -0.207 174.714 174.900 0.035 0.000 1.150 53 G CA -0.212 44.912 45.100 0.039 0.000 0.785 53 G HN 0.078 8.369 8.290 0.068 0.040 0.535 54 R N -0.060 120.482 120.500 0.071 0.000 2.573 54 R HA 0.335 4.643 4.340 -0.053 0.000 0.272 54 R C -1.106 175.212 176.300 0.030 0.000 1.009 54 R CA -1.757 54.349 56.100 0.010 0.000 1.059 54 R CB 2.406 32.714 30.300 0.014 0.000 1.112 54 R HN -0.109 8.035 8.270 0.122 0.199 0.517 55 T N -2.743 111.774 114.554 -0.062 0.000 2.944 55 T HA 0.578 5.081 4.350 0.024 -0.139 0.284 55 T C 1.345 176.044 174.700 -0.001 0.000 1.010 55 T CA -1.884 60.205 62.100 -0.018 0.000 1.025 55 T CB 2.262 71.101 68.868 -0.048 0.000 1.079 55 T HN -0.138 8.180 8.240 -0.147 -0.167 0.516 56 L N 0.600 121.846 121.223 0.039 0.000 2.043 56 L HA -0.474 3.963 4.340 0.160 0.000 0.212 56 L C 1.782 178.645 176.870 -0.011 0.000 1.075 56 L CA 3.699 58.572 54.840 0.056 0.000 0.752 56 L CB -0.622 41.438 42.059 0.002 0.000 0.891 56 L HN 0.462 8.707 8.230 0.024 0.000 0.432 57 S N -1.637 114.032 115.700 -0.052 0.000 2.400 57 S HA -0.362 4.074 4.470 -0.057 0.000 0.232 57 S C 2.083 176.606 174.600 -0.128 0.000 1.025 57 S CA 3.383 61.539 58.200 -0.073 0.000 0.993 57 S CB -0.209 62.953 63.200 -0.063 0.000 0.808 57 S HN -0.040 8.240 8.310 -0.043 0.004 0.478 58 D N 0.755 121.014 120.400 -0.236 0.000 2.221 58 D HA -0.204 4.275 4.640 -0.267 0.000 0.204 58 D C 0.753 176.766 176.300 -0.478 0.000 0.982 58 D CA 2.603 56.357 54.000 -0.410 0.000 0.857 58 D CB -0.180 40.244 40.800 -0.627 0.000 0.934 58 D HN -0.573 7.550 8.370 -0.214 0.119 0.475 59 Y N -4.248 116.022 120.300 -0.050 0.000 2.683 59 Y HA 0.030 4.582 4.550 0.004 0.000 0.297 59 Y C -1.055 174.788 175.900 -0.096 0.000 1.147 59 Y CA -1.473 56.595 58.100 -0.053 0.000 1.274 59 Y CB -1.072 37.333 38.460 -0.091 0.000 1.143 59 Y HN -0.647 7.367 8.280 -0.199 0.147 0.527 60 N N -3.228 115.478 118.700 0.010 0.000 2.708 60 N HA -0.445 4.288 4.740 -0.011 0.000 0.249 60 N C -1.314 174.153 175.510 -0.072 0.000 1.097 60 N CA 1.746 54.795 53.050 -0.001 0.000 0.710 60 N CB -1.280 37.247 38.487 0.066 0.000 1.032 60 N HN -0.174 8.005 8.380 -0.039 0.178 0.551 61 I N -0.909 119.573 120.570 -0.147 0.000 2.363 61 I HA -0.237 3.679 4.170 -0.423 0.000 0.292 61 I C -0.489 175.562 176.117 -0.109 0.000 1.075 61 I CA 0.828 61.971 61.300 -0.262 0.000 1.333 61 I CB -0.571 37.256 38.000 -0.287 0.000 1.415 61 I HN -0.751 7.376 8.210 -0.092 0.027 0.502 62 Q N 7.218 126.982 119.800 -0.060 0.000 2.240 62 Q HA 0.349 4.681 4.340 -0.013 0.000 0.260 62 Q C -0.490 175.520 176.000 0.018 0.000 1.018 62 Q CA -1.597 54.202 55.803 -0.008 0.000 0.898 62 Q CB 3.670 32.418 28.738 0.018 0.000 1.301 62 Q HN -0.250 7.984 8.270 -0.060 0.000 0.469 63 K N -0.706 119.712 120.400 0.030 0.000 2.542 63 K HA -0.387 4.058 4.320 0.050 -0.095 0.276 63 K C 0.362 177.027 176.600 0.108 0.000 0.963 63 K CA 1.330 57.652 56.287 0.058 0.000 0.975 63 K CB -0.003 32.527 32.500 0.050 0.000 0.901 63 K HN 0.337 8.599 8.250 0.021 0.000 0.506 64 E N -3.383 116.931 120.200 0.189 0.000 3.370 64 E HA -0.449 4.249 4.350 0.580 0.000 0.291 64 E C -0.714 176.029 176.600 0.237 0.000 0.916 64 E CA 1.230 57.807 56.400 0.295 0.000 0.981 64 E CB -1.395 28.395 29.700 0.150 0.000 1.498 64 E HN 0.617 9.084 8.360 0.177 0.000 0.452 65 S N -0.986 114.833 115.700 0.198 0.000 2.564 65 S HA 0.006 4.597 4.470 0.201 0.000 0.278 65 S C -0.495 174.261 174.600 0.261 0.000 1.333 65 S CA 1.592 59.905 58.200 0.188 0.000 1.048 65 S CB 1.180 64.406 63.200 0.045 0.000 0.900 65 S HN -0.662 7.681 8.310 0.158 0.062 0.505 66 T N 5.918 120.655 114.554 0.306 0.000 2.770 66 T HA 0.449 5.136 4.350 0.231 -0.199 0.297 66 T C -0.457 174.425 174.700 0.304 0.000 0.997 66 T CA 0.002 62.240 62.100 0.230 0.000 0.949 66 T CB 0.325 69.250 68.868 0.096 0.000 0.941 66 T HN 0.155 8.619 8.240 0.373 0.000 0.457 67 L N 6.348 127.705 121.223 0.223 0.000 2.365 67 L HA 0.213 4.935 4.340 0.637 0.000 0.267 67 L C -1.372 175.516 176.870 0.030 0.000 1.033 67 L CA -0.831 54.188 54.840 0.298 0.000 0.802 67 L CB 2.678 44.857 42.059 0.200 0.000 1.267 67 L HN 0.731 9.059 8.230 0.162 0.000 0.457 68 H N -1.025 118.113 119.070 0.114 0.000 2.476 68 H HA 0.615 5.381 4.556 0.051 -0.179 0.328 68 H C -0.961 174.389 175.328 0.038 0.000 1.073 68 H CA -0.568 55.512 56.048 0.053 0.000 1.229 68 H CB 1.842 31.615 29.762 0.018 0.000 1.432 68 H HN 0.449 8.967 8.280 0.396 0.000 0.477 69 L N 5.448 126.729 121.223 0.097 0.000 2.307 69 L HA 0.927 5.535 4.340 0.062 -0.231 0.284 69 L C -1.982 174.923 176.870 0.060 0.000 1.023 69 L CA -1.447 53.430 54.840 0.063 0.000 0.810 69 L CB 2.401 44.480 42.059 0.033 0.000 1.231 69 L HN 0.515 8.780 8.230 0.057 0.000 0.423 70 V N 7.224 127.166 119.914 0.046 0.000 2.864 70 V HA 0.317 4.460 4.120 0.037 0.000 0.314 70 V C -1.540 174.567 176.094 0.022 0.000 1.073 70 V CA -2.321 60.000 62.300 0.035 0.000 0.956 70 V CB 3.953 35.795 31.823 0.031 0.000 1.023 70 V HN 0.706 8.812 8.190 0.041 0.109 0.435 71 L N 3.176 124.410 121.223 0.018 0.000 2.261 71 L HA 0.272 4.793 4.340 0.013 -0.174 0.289 71 L C -0.236 176.640 176.870 0.010 0.000 1.059 71 L CA -0.990 53.858 54.840 0.013 0.000 0.816 71 L CB 0.447 42.513 42.059 0.012 0.000 1.191 71 L HN 0.193 8.434 8.230 0.019 0.000 0.431 72 R N 6.176 126.681 120.500 0.009 0.000 2.612 72 R HA 0.039 4.383 4.340 0.007 0.000 0.273 72 R C -1.597 174.707 176.300 0.006 0.000 1.376 72 R CA -0.923 55.181 56.100 0.007 0.000 1.171 72 R CB -0.727 29.577 30.300 0.008 0.000 1.151 72 R HN 0.709 8.864 8.270 0.010 0.121 0.560 73 L N 4.982 126.208 121.223 0.006 0.000 2.275 73 L HA 0.458 5.030 4.340 0.005 -0.229 0.288 73 L C 0.371 177.243 176.870 0.004 0.000 1.046 73 L CA -0.463 54.380 54.840 0.005 0.000 0.805 73 L CB 1.405 43.467 42.059 0.005 0.000 1.193 73 L HN -0.303 7.931 8.230 0.006 0.000 0.426 74 R N 5.497 126.000 120.500 0.004 0.000 3.179 74 R HA 0.122 4.464 4.340 0.003 0.000 0.231 74 R C -0.316 175.986 176.300 0.003 0.000 1.796 74 R CA 0.114 56.216 56.100 0.004 0.000 1.233 74 R CB 1.087 31.389 30.300 0.004 0.000 1.545 74 R HN 0.586 8.859 8.270 0.004 0.000 0.552 75 G N 3.933 112.735 108.800 0.003 0.000 4.477 75 G HA2 0.151 4.113 3.960 0.003 0.000 0.319 75 G HA3 0.151 4.113 3.960 0.003 0.000 0.319 75 G C -0.506 174.395 174.900 0.002 0.000 1.391 75 G CA -0.010 45.092 45.100 0.003 0.000 1.261 75 G HN 0.407 8.698 8.290 0.003 0.000 0.556 76 G N 0.000 108.801 108.800 0.002 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 76 G CA 0.000 45.101 45.100 0.002 0.000 0.502 76 G HN 0.000 8.292 8.290 0.003 0.000 0.925