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 1x5p_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGERR APRKGNTLYV YGEDMTPTLL RGAFSPFGNI IDLSMDPPRN DATA SEQUENCE CAFVTYEKME SADQAVAELN GTQVESVQLK VNIARKQPML DSGPSSG 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 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.001 0.000 0.502 2 S N 2.853 118.554 115.700 0.001 0.000 2.885 2 S HA -0.176 4.295 4.470 0.001 0.000 0.334 2 S C 1.000 175.601 174.600 0.001 0.000 1.224 2 S CA 0.078 58.279 58.200 0.001 0.000 1.080 2 S CB 1.153 64.354 63.200 0.001 0.000 0.801 2 S HN -0.066 8.244 8.310 0.001 0.000 0.510 3 S N 3.015 118.716 115.700 0.002 0.000 2.353 3 S HA -0.138 4.333 4.470 0.002 0.000 0.222 3 S C 0.940 175.541 174.600 0.002 0.000 1.035 3 S CA 1.852 60.053 58.200 0.002 0.000 1.025 3 S CB 0.382 63.583 63.200 0.002 0.000 0.902 3 S HN 0.385 8.696 8.310 0.002 0.000 0.440 4 G N -0.444 108.357 108.800 0.002 0.000 3.086 4 G HA2 0.122 4.084 3.960 0.002 0.000 0.282 4 G HA3 0.122 4.084 3.960 0.002 0.000 0.282 4 G C -1.769 173.133 174.900 0.002 0.000 1.343 4 G CA -0.466 44.635 45.100 0.002 0.000 0.895 4 G HN -0.616 7.676 8.290 0.002 0.000 0.557 5 S N -0.295 115.406 115.700 0.002 0.000 2.560 5 S HA -0.033 4.438 4.470 0.002 0.000 0.284 5 S C 0.284 174.885 174.600 0.003 0.000 1.327 5 S CA 0.209 58.410 58.200 0.002 0.000 1.055 5 S CB 0.740 63.942 63.200 0.002 0.000 0.868 5 S HN -0.073 8.238 8.310 0.002 0.000 0.506 6 S N 6.161 121.862 115.700 0.002 0.000 2.700 6 S HA -0.069 4.403 4.470 0.003 0.000 0.321 6 S C -0.203 174.399 174.600 0.003 0.000 1.161 6 S CA 0.734 58.935 58.200 0.003 0.000 1.078 6 S CB -0.430 62.771 63.200 0.002 0.000 1.302 6 S HN 0.278 8.589 8.310 0.002 0.000 0.540 7 G N 5.753 114.555 108.800 0.004 0.000 2.451 7 G HA2 -0.196 3.767 3.960 0.005 0.000 0.208 7 G HA3 -0.196 3.766 3.960 0.004 0.000 0.208 7 G C -1.636 173.267 174.900 0.005 0.000 1.248 7 G CA -0.474 44.629 45.100 0.004 0.000 0.989 7 G HN -0.372 7.920 8.290 0.004 0.000 0.559 8 E N 0.702 120.906 120.200 0.006 0.000 2.393 8 E HA 0.172 4.526 4.350 0.006 0.000 0.265 8 E C -0.623 175.981 176.600 0.006 0.000 0.941 8 E CA -1.064 55.340 56.400 0.007 0.000 0.801 8 E CB 1.750 31.455 29.700 0.008 0.000 1.313 8 E HN 0.179 8.543 8.360 0.006 0.000 0.435 9 R N 1.437 121.941 120.500 0.007 0.000 2.309 9 R HA 0.041 4.384 4.340 0.005 0.000 0.331 9 R C 0.321 176.625 176.300 0.007 0.000 1.116 9 R CA -0.251 55.853 56.100 0.006 0.000 0.970 9 R CB -1.192 29.111 30.300 0.005 0.000 1.024 9 R HN 0.210 8.484 8.270 0.007 0.000 0.472 10 R N 4.091 124.595 120.500 0.007 0.000 2.640 10 R HA 0.027 4.373 4.340 0.009 0.000 0.270 10 R C -1.032 175.273 176.300 0.009 0.000 1.024 10 R CA 0.364 56.468 56.100 0.008 0.000 1.085 10 R CB 0.448 30.752 30.300 0.007 0.000 0.963 10 R HN 0.425 8.698 8.270 0.006 0.000 0.426 11 A N 4.262 127.088 122.820 0.011 0.000 2.594 11 A HA 0.290 4.616 4.320 0.010 0.000 0.296 11 A C -2.309 175.284 177.584 0.014 0.000 1.061 11 A CA -1.195 50.849 52.037 0.012 0.000 0.689 11 A CB 0.667 19.675 19.000 0.013 0.000 1.280 11 A HN 0.211 8.368 8.150 0.011 0.000 0.406 12 P HA 0.184 4.613 4.420 0.015 0.000 0.282 12 P C -1.383 175.930 177.300 0.021 0.000 1.286 12 P CA -0.569 62.541 63.100 0.016 0.000 0.777 12 P CB 0.591 32.300 31.700 0.015 0.000 1.184 13 R N -2.802 117.712 120.500 0.023 0.000 2.500 13 R HA 0.282 4.757 4.340 0.032 -0.116 0.299 13 R C -1.253 175.066 176.300 0.032 0.000 1.038 13 R CA -0.789 55.328 56.100 0.029 0.000 0.903 13 R CB 0.633 30.950 30.300 0.028 0.000 1.177 13 R HN 0.223 8.505 8.270 0.020 0.000 0.455 14 K N 2.683 123.105 120.400 0.038 0.000 2.610 14 K HA 0.066 4.411 4.320 0.042 0.000 0.267 14 K C -1.934 174.695 176.600 0.048 0.000 0.943 14 K CA -0.328 55.983 56.287 0.040 0.000 0.862 14 K CB 1.821 34.339 32.500 0.030 0.000 1.376 14 K HN 0.144 8.419 8.250 0.041 0.000 0.412 15 G N 1.366 110.199 108.800 0.055 0.000 2.317 15 G HA2 -0.082 3.907 3.960 0.049 0.000 0.445 15 G HA3 -0.082 3.917 3.960 0.065 0.000 0.445 15 G C -1.667 173.282 174.900 0.083 0.000 1.486 15 G CA -0.236 44.901 45.100 0.062 0.000 0.991 15 G HN -0.101 8.221 8.290 0.054 0.000 0.660 16 N N -0.646 118.098 118.700 0.073 0.000 2.606 16 N HA 0.109 4.921 4.740 0.120 0.000 0.208 16 N C -0.105 175.445 175.510 0.066 0.000 1.046 16 N CA 0.366 53.466 53.050 0.084 0.000 0.891 16 N CB 1.841 40.361 38.487 0.056 0.000 1.344 16 N HN 0.261 8.675 8.380 0.056 0.000 0.437 17 T N 2.673 117.254 114.554 0.045 0.000 2.882 17 T HA 0.056 4.399 4.350 -0.011 0.000 0.287 17 T C -0.958 173.785 174.700 0.072 0.000 1.014 17 T CA 1.593 63.713 62.100 0.033 0.000 1.049 17 T CB 1.104 69.993 68.868 0.035 0.000 1.001 17 T HN -0.686 7.685 8.240 0.043 -0.106 0.525 18 L N 0.360 121.623 121.223 0.067 0.000 2.438 18 L HA 0.361 4.901 4.340 0.153 -0.108 0.270 18 L C -1.784 175.186 176.870 0.166 0.000 0.972 18 L CA -1.035 53.876 54.840 0.117 0.000 0.831 18 L CB 3.005 45.118 42.059 0.091 0.000 1.273 18 L HN -0.110 8.134 8.230 0.024 0.000 0.405 19 Y N 5.777 126.143 120.300 0.110 0.000 2.486 19 Y HA 0.012 4.642 4.550 0.133 0.000 0.348 19 Y C -1.619 174.305 175.900 0.040 0.000 1.000 19 Y CA 0.177 58.339 58.100 0.103 0.000 1.253 19 Y CB 0.607 39.148 38.460 0.134 0.000 1.140 19 Y HN 0.796 9.175 8.280 0.321 0.094 0.526 20 V N 8.775 128.491 119.914 -0.330 0.000 2.547 20 V HA 0.538 4.916 4.120 0.047 -0.230 0.299 20 V C -1.661 174.275 176.094 -0.263 0.000 1.040 20 V CA -2.355 59.848 62.300 -0.162 0.000 0.913 20 V CB 2.436 34.196 31.823 -0.107 0.000 0.992 20 V HN 0.874 8.708 8.190 -0.593 0.000 0.449 21 Y N 6.366 126.570 120.300 -0.161 0.000 2.421 21 Y HA 0.460 4.989 4.550 -0.238 -0.122 0.339 21 Y C -2.083 173.779 175.900 -0.064 0.000 0.996 21 Y CA -1.750 56.269 58.100 -0.136 0.000 1.046 21 Y CB 4.009 42.457 38.460 -0.020 0.000 1.226 21 Y HN 0.648 8.904 8.280 0.135 0.105 0.445 22 G N 5.253 113.648 108.800 -0.675 0.000 2.921 22 G HA2 0.406 4.233 3.960 -0.222 0.000 0.291 22 G HA3 0.406 4.210 3.960 -0.260 0.000 0.291 22 G C -2.428 172.132 174.900 -0.567 0.000 1.370 22 G CA -0.696 44.141 45.100 -0.438 0.000 0.847 22 G HN 0.279 8.047 8.290 -0.870 0.000 0.532 23 E N -1.475 118.565 120.200 -0.267 0.000 2.717 23 E HA 0.063 4.261 4.350 -0.254 0.000 0.204 23 E C -0.938 175.588 176.600 -0.123 0.000 0.911 23 E CA 0.495 56.781 56.400 -0.191 0.000 1.370 23 E CB 1.265 30.913 29.700 -0.087 0.000 1.315 23 E HN 0.222 8.478 8.360 -0.172 0.000 0.643 24 D N -1.006 119.342 120.400 -0.087 0.000 2.891 24 D HA 0.107 4.709 4.640 -0.063 0.000 0.312 24 D C -1.538 174.729 176.300 -0.055 0.000 1.354 24 D CA 0.353 54.317 54.000 -0.060 0.000 0.838 24 D CB 0.022 40.800 40.800 -0.035 0.000 1.117 24 D HN 0.004 8.326 8.370 -0.079 0.000 0.473 25 M N -2.101 117.453 119.600 -0.076 0.000 2.508 25 M HA 0.401 4.861 4.480 -0.034 0.000 0.327 25 M C -1.123 175.137 176.300 -0.067 0.000 1.160 25 M CA -1.502 53.763 55.300 -0.058 0.000 0.980 25 M CB 1.465 34.031 32.600 -0.056 0.000 1.693 25 M HN -0.604 7.556 8.290 -0.109 0.064 0.452 26 T N -4.120 110.408 114.554 -0.044 0.000 2.932 26 T HA 0.425 4.736 4.350 -0.064 0.000 0.289 26 T C -1.361 173.311 174.700 -0.046 0.000 1.039 26 T CA -3.593 58.478 62.100 -0.048 0.000 1.024 26 T CB 0.780 69.629 68.868 -0.032 0.000 1.090 26 T HN -0.203 8.022 8.240 -0.025 0.000 0.496 27 P HA -0.236 4.127 4.420 -0.096 0.000 0.214 27 P C 1.713 178.992 177.300 -0.035 0.000 1.169 27 P CA 3.179 66.240 63.100 -0.066 0.000 0.908 27 P CB 0.034 31.697 31.700 -0.061 0.000 0.791 28 T N -1.631 112.912 114.554 -0.019 0.000 2.822 28 T HA -0.347 4.003 4.350 0.001 0.000 0.270 28 T C 1.824 176.537 174.700 0.020 0.000 1.064 28 T CA 3.880 65.980 62.100 0.000 0.000 1.131 28 T CB -0.440 68.428 68.868 0.001 0.000 0.858 28 T HN 0.062 8.288 8.240 -0.023 0.000 0.483 29 L N 1.079 122.314 121.223 0.020 0.000 2.005 29 L HA -0.312 4.055 4.340 0.046 0.000 0.207 29 L C 1.121 178.050 176.870 0.098 0.000 1.072 29 L CA 2.940 57.808 54.840 0.046 0.000 0.744 29 L CB -0.075 42.003 42.059 0.032 0.000 0.895 29 L HN -0.443 7.640 8.230 0.002 0.149 0.433 30 L N -3.487 117.794 121.223 0.097 0.000 2.187 30 L HA -0.480 4.106 4.340 0.410 0.000 0.213 30 L C 2.334 179.344 176.870 0.233 0.000 1.100 30 L CA 2.895 57.862 54.840 0.212 0.000 0.765 30 L CB -1.001 41.035 42.059 -0.039 0.000 0.904 30 L HN -0.493 7.759 8.230 0.036 0.000 0.437 31 R N -1.355 119.206 120.500 0.102 0.000 2.083 31 R HA -0.329 4.061 4.340 0.084 0.000 0.237 31 R C 2.662 179.057 176.300 0.157 0.000 1.137 31 R CA 3.780 59.940 56.100 0.100 0.000 0.951 31 R CB -0.434 29.895 30.300 0.049 0.000 0.851 31 R HN -0.100 8.081 8.270 0.055 0.121 0.434 32 G N -5.017 103.864 108.800 0.136 0.000 2.880 32 G HA2 0.093 4.123 3.960 0.116 0.000 0.209 32 G HA3 0.093 4.105 3.960 0.087 0.000 0.209 32 G C -0.455 174.536 174.900 0.152 0.000 1.157 32 G CA 0.105 45.279 45.100 0.122 0.000 0.779 32 G HN -0.493 7.864 8.290 0.112 0.000 0.539 33 A N 0.338 123.292 122.820 0.224 0.000 1.997 33 A HA 0.168 4.567 4.320 0.132 0.000 0.212 33 A C 0.708 178.447 177.584 0.259 0.000 1.178 33 A CA 1.447 53.608 52.037 0.206 0.000 0.698 33 A CB 0.358 19.477 19.000 0.198 0.000 0.842 33 A HN -0.566 7.546 8.150 0.260 0.194 0.458 34 F N -4.225 115.875 119.950 0.250 0.000 2.656 34 F HA 0.256 5.126 4.527 0.572 0.000 0.291 34 F C 2.302 178.399 175.800 0.494 0.000 1.122 34 F CA 1.014 59.256 58.000 0.405 0.000 1.427 34 F CB 1.346 40.447 39.000 0.169 0.000 1.125 34 F HN 0.176 8.753 8.300 0.631 0.102 0.583 35 S N 2.425 118.396 115.700 0.451 0.000 2.359 35 S HA -0.107 4.721 4.470 0.347 -0.150 0.224 35 S C -0.540 174.188 174.600 0.213 0.000 1.035 35 S CA 4.197 62.580 58.200 0.304 0.000 1.018 35 S CB -1.892 61.419 63.200 0.184 0.000 0.876 35 S HN -0.477 8.067 8.310 0.389 0.000 0.448 36 P HA -0.176 4.206 4.420 -0.063 0.000 0.217 36 P C 0.078 177.277 177.300 -0.169 0.000 1.148 36 P CA 2.027 65.087 63.100 -0.068 0.000 0.834 36 P CB -0.127 31.462 31.700 -0.186 0.000 0.783 37 F N -4.275 115.656 119.950 -0.031 0.000 2.234 37 F HA -0.107 4.331 4.527 -0.148 0.000 0.296 37 F C 1.004 176.640 175.800 -0.274 0.000 1.089 37 F CA 2.219 60.113 58.000 -0.177 0.000 1.343 37 F CB 0.902 39.745 39.000 -0.260 0.000 1.040 37 F HN -0.678 7.719 8.300 0.385 0.134 0.498 38 G N -5.057 103.752 108.800 0.015 0.000 2.510 38 G HA2 -0.085 3.874 3.960 -0.003 0.000 0.277 38 G HA3 -0.085 3.781 3.960 -0.157 0.000 0.277 38 G C -3.086 171.939 174.900 0.208 0.000 1.223 38 G CA -0.359 44.743 45.100 0.002 0.000 0.887 38 G HN -0.940 7.397 8.290 0.230 0.091 0.485 39 N N 0.357 119.201 118.700 0.240 0.000 2.419 39 N HA 0.158 5.017 4.740 0.198 0.000 0.277 39 N C -1.146 174.537 175.510 0.288 0.000 1.006 39 N CA -1.346 51.840 53.050 0.226 0.000 0.923 39 N CB 1.774 40.342 38.487 0.136 0.000 1.140 39 N HN 0.040 8.538 8.380 0.197 0.000 0.488 40 I N 5.521 126.211 120.570 0.200 0.000 2.301 40 I HA 0.210 4.642 4.170 0.063 -0.224 0.292 40 I C 0.068 176.211 176.117 0.044 0.000 1.046 40 I CA 0.026 61.380 61.300 0.089 0.000 1.282 40 I CB -0.157 37.863 38.000 0.032 0.000 1.409 40 I HN 0.552 8.869 8.210 0.177 0.000 0.484 41 I N 2.562 123.147 120.570 0.026 0.000 3.708 41 I HA 0.192 4.376 4.170 0.023 0.000 0.302 41 I C -0.298 175.813 176.117 -0.011 0.000 1.255 41 I CA -0.453 60.857 61.300 0.017 0.000 1.362 41 I CB 0.986 39.004 38.000 0.030 0.000 1.100 41 I HN -0.128 8.095 8.210 0.021 0.000 0.434 42 D N 0.904 121.280 120.400 -0.040 0.000 2.479 42 D HA 0.230 4.848 4.640 -0.035 0.000 0.246 42 D C -2.385 173.864 176.300 -0.085 0.000 1.336 42 D CA 0.177 54.148 54.000 -0.049 0.000 0.967 42 D CB 2.844 43.621 40.800 -0.039 0.000 1.275 42 D HN -0.724 7.612 8.370 -0.057 0.000 0.577 43 L N 5.423 126.598 121.223 -0.080 0.000 2.406 43 L HA 0.820 5.314 4.340 -0.166 -0.253 0.270 43 L C -1.774 175.051 176.870 -0.074 0.000 0.982 43 L CA -0.836 53.929 54.840 -0.124 0.000 0.843 43 L CB 1.708 43.672 42.059 -0.157 0.000 1.225 43 L HN 0.145 8.342 8.230 -0.056 0.000 0.412 44 S N 7.686 123.364 115.700 -0.036 0.000 2.526 44 S HA 0.362 4.821 4.470 -0.018 0.000 0.293 44 S C -1.833 172.726 174.600 -0.067 0.000 1.092 44 S CA -0.898 57.310 58.200 0.013 0.000 0.980 44 S CB 2.582 65.865 63.200 0.138 0.000 1.048 44 S HN 0.146 8.441 8.310 -0.026 0.000 0.483 45 M N 2.241 121.792 119.600 -0.082 0.000 2.465 45 M HA 0.379 4.850 4.480 -0.272 -0.154 0.316 45 M C -1.629 174.611 176.300 -0.101 0.000 1.121 45 M CA -1.301 53.905 55.300 -0.158 0.000 0.934 45 M CB 3.833 36.347 32.600 -0.144 0.000 1.692 45 M HN 0.359 8.623 8.290 -0.045 0.000 0.444 46 D N 4.290 124.601 120.400 -0.148 0.000 2.420 46 D HA 0.543 5.166 4.640 -0.027 0.000 0.255 46 D C -1.104 175.144 176.300 -0.087 0.000 1.185 46 D CA -2.292 51.666 54.000 -0.069 0.000 0.904 46 D CB 0.983 41.779 40.800 -0.008 0.000 1.102 46 D HN 0.445 8.664 8.370 -0.253 0.000 0.534 47 P HA -0.144 4.221 4.420 -0.091 0.000 0.216 47 P C -1.359 175.913 177.300 -0.047 0.000 1.154 47 P CA 2.107 65.167 63.100 -0.066 0.000 0.865 47 P CB -0.936 30.738 31.700 -0.044 0.000 0.789 48 P HA -0.163 4.260 4.420 0.005 0.000 0.213 48 P C 0.420 177.729 177.300 0.017 0.000 1.176 48 P CA 1.894 64.997 63.100 0.006 0.000 0.919 48 P CB -0.402 31.312 31.700 0.024 0.000 0.791 49 R N -5.723 114.793 120.500 0.027 0.000 2.310 49 R HA 0.023 4.424 4.340 0.101 0.000 0.202 49 R C -0.775 175.531 176.300 0.010 0.000 0.933 49 R CA -0.615 55.528 56.100 0.071 0.000 1.054 49 R CB -0.407 29.969 30.300 0.127 0.000 0.985 49 R HN 0.079 8.362 8.270 0.022 0.000 0.489 50 N N -2.662 115.977 118.700 -0.102 0.000 2.714 50 N HA -0.393 4.245 4.740 -0.220 -0.030 0.253 50 N C -1.762 173.518 175.510 -0.384 0.000 1.024 50 N CA 1.432 54.331 53.050 -0.252 0.000 0.726 50 N CB -2.218 36.076 38.487 -0.322 0.000 0.908 50 N HN 0.072 8.194 8.380 -0.075 0.214 0.542 51 C N -6.592 112.503 119.300 -0.341 0.000 2.973 51 C HA 0.882 5.135 4.460 -0.473 -0.077 0.329 51 C C -2.041 172.553 174.990 -0.660 0.000 1.327 51 C CA -3.411 55.294 59.018 -0.522 0.000 1.632 51 C CB 4.554 31.904 27.740 -0.652 0.000 2.098 51 C HN -0.474 7.591 8.230 -0.275 0.000 0.469 52 A N -2.372 119.923 122.820 -0.875 0.000 2.517 52 A HA 0.860 4.932 4.320 -0.745 -0.199 0.297 52 A C -2.226 174.812 177.584 -0.910 0.000 1.050 52 A CA -0.729 50.834 52.037 -0.790 0.000 0.694 52 A CB 3.111 21.821 19.000 -0.484 0.000 1.277 52 A HN 0.954 8.436 8.150 -0.938 0.106 0.400 53 F N 1.650 121.424 119.950 -0.294 0.000 2.308 53 F HA 0.630 5.223 4.527 -0.251 -0.216 0.370 53 F C -0.403 175.208 175.800 -0.315 0.000 1.100 53 F CA -2.014 55.833 58.000 -0.255 0.000 1.108 53 F CB 1.047 39.958 39.000 -0.148 0.000 1.293 53 F HN 0.709 8.654 8.300 -0.415 0.106 0.478 54 V N 5.934 125.658 119.914 -0.317 0.000 2.370 54 V HA 0.458 4.503 4.120 -0.397 -0.164 0.279 54 V C -0.297 175.561 176.094 -0.393 0.000 1.029 54 V CA -0.892 61.110 62.300 -0.497 0.000 0.870 54 V CB 1.093 32.274 31.823 -1.069 0.000 0.984 54 V HN -0.106 7.890 8.190 -0.323 0.000 0.451 55 T N 9.407 123.785 114.554 -0.293 0.000 2.824 55 T HA 0.418 4.858 4.350 -0.168 -0.190 0.280 55 T C -0.864 173.721 174.700 -0.192 0.000 0.995 55 T CA -0.529 61.456 62.100 -0.192 0.000 1.009 55 T CB 1.616 70.444 68.868 -0.067 0.000 0.955 55 T HN 0.769 8.754 8.240 -0.245 0.108 0.452 56 Y N 4.889 125.223 120.300 0.057 0.000 2.361 56 Y HA 0.447 5.251 4.550 0.079 -0.207 0.332 56 Y C 0.616 176.548 175.900 0.053 0.000 1.101 56 Y CA -2.031 56.112 58.100 0.071 0.000 1.137 56 Y CB 1.541 40.055 38.460 0.090 0.000 1.207 56 Y HN 0.014 8.328 8.280 0.057 0.000 0.463 57 E N 2.124 122.473 120.200 0.248 0.000 2.267 57 E HA -0.357 4.059 4.350 0.109 0.000 0.197 57 E C -0.719 175.950 176.600 0.115 0.000 0.998 57 E CA 2.784 59.267 56.400 0.139 0.000 0.830 57 E CB 0.578 30.344 29.700 0.110 0.000 0.751 57 E HN -0.199 8.343 8.360 0.305 0.000 0.491 58 K N -6.011 114.471 120.400 0.137 0.000 2.400 58 K HA 0.128 4.493 4.320 0.076 0.000 0.246 58 K C 0.665 177.334 176.600 0.114 0.000 0.995 58 K CA -1.756 54.586 56.287 0.092 0.000 0.840 58 K CB 1.897 34.428 32.500 0.052 0.000 1.293 58 K HN -0.541 7.776 8.250 0.191 0.047 0.445 59 M N -1.159 118.489 119.600 0.081 0.000 2.388 59 M HA 0.227 4.981 4.480 0.113 -0.207 0.265 59 M C 1.179 177.520 176.300 0.069 0.000 1.088 59 M CA 2.598 57.949 55.300 0.084 0.000 1.134 59 M CB 0.238 32.874 32.600 0.060 0.000 1.384 59 M HN 0.367 8.694 8.290 0.062 0.000 0.447 60 E N 0.154 120.380 120.200 0.042 0.000 2.118 60 E HA -0.283 4.084 4.350 0.028 0.000 0.195 60 E C 2.057 178.661 176.600 0.006 0.000 0.992 60 E CA 2.798 59.211 56.400 0.023 0.000 0.804 60 E CB -1.394 28.312 29.700 0.009 0.000 0.741 60 E HN 0.564 8.922 8.360 0.040 0.026 0.458 61 S N -0.053 115.626 115.700 -0.035 0.000 2.371 61 S HA -0.264 4.114 4.470 -0.154 0.000 0.224 61 S C 1.826 176.428 174.600 0.003 0.000 1.029 61 S CA 3.225 61.312 58.200 -0.189 0.000 0.978 61 S CB -0.249 62.542 63.200 -0.682 0.000 0.833 61 S HN -0.091 8.197 8.310 -0.013 0.015 0.466 62 A N 1.798 124.752 122.820 0.223 0.000 1.896 62 A HA -0.439 4.148 4.320 0.445 0.000 0.220 62 A C 1.560 179.226 177.584 0.137 0.000 1.206 62 A CA 3.292 55.493 52.037 0.272 0.000 0.647 62 A CB -0.832 18.282 19.000 0.189 0.000 0.828 62 A HN -0.474 7.799 8.150 0.206 0.000 0.455 63 D N -3.271 117.178 120.400 0.081 0.000 2.144 63 D HA -0.352 4.318 4.640 0.051 0.000 0.200 63 D C 2.175 178.492 176.300 0.029 0.000 0.978 63 D CA 3.001 57.031 54.000 0.050 0.000 0.833 63 D CB 0.230 41.055 40.800 0.042 0.000 0.961 63 D HN -0.686 7.732 8.370 0.079 0.000 0.470 64 Q N -0.480 119.335 119.800 0.026 0.000 1.956 64 Q HA -0.431 3.951 4.340 0.071 0.000 0.208 64 Q C 2.312 178.272 176.000 -0.067 0.000 0.998 64 Q CA 3.000 58.831 55.803 0.047 0.000 0.855 64 Q CB 0.026 28.835 28.738 0.118 0.000 0.928 64 Q HN -0.711 7.497 8.270 0.028 0.080 0.418 65 A N -0.404 122.210 122.820 -0.344 0.000 1.884 65 A HA -0.357 2.853 4.320 -1.849 0.000 0.219 65 A C 2.320 179.699 177.584 -0.342 0.000 1.197 65 A CA 3.168 54.705 52.037 -0.834 0.000 0.637 65 A CB -0.591 18.091 19.000 -0.529 0.000 0.827 65 A HN 0.041 8.057 8.150 -0.224 0.000 0.450 66 V N -3.822 116.028 119.914 -0.108 0.000 2.828 66 V HA -0.442 3.667 4.120 -0.018 0.000 0.260 66 V C 0.790 176.871 176.094 -0.021 0.000 1.101 66 V CA 2.992 65.277 62.300 -0.026 0.000 1.123 66 V CB -0.180 31.662 31.823 0.032 0.000 0.704 66 V HN -0.624 7.539 8.190 -0.046 0.000 0.493 67 A N -2.208 120.598 122.820 -0.024 0.000 1.956 67 A HA 0.001 4.330 4.320 0.016 0.000 0.212 67 A C 0.803 178.403 177.584 0.027 0.000 1.188 67 A CA 1.978 54.023 52.037 0.013 0.000 0.675 67 A CB 0.501 19.522 19.000 0.035 0.000 0.845 67 A HN 0.082 7.995 8.150 -0.047 0.209 0.455 68 E N -2.539 117.685 120.200 0.039 0.000 2.094 68 E HA -0.014 4.390 4.350 0.090 0.000 0.193 68 E C 1.853 178.477 176.600 0.040 0.000 0.950 68 E CA 0.623 57.090 56.400 0.112 0.000 0.842 68 E CB 0.604 30.520 29.700 0.359 0.000 0.816 68 E HN -0.208 8.059 8.360 -0.008 0.088 0.465 69 L N -1.845 119.312 121.223 -0.110 0.000 2.447 69 L HA -0.234 4.049 4.340 -0.094 0.000 0.225 69 L C 0.230 177.049 176.870 -0.086 0.000 1.148 69 L CA 1.010 55.736 54.840 -0.190 0.000 0.808 69 L CB -0.057 41.670 42.059 -0.553 0.000 0.928 69 L HN -0.129 7.847 8.230 -0.290 0.081 0.448 70 N N -1.746 116.926 118.700 -0.046 0.000 2.416 70 N HA -0.165 4.584 4.740 0.014 0.000 0.265 70 N C 0.765 176.285 175.510 0.016 0.000 1.195 70 N CA 1.099 54.150 53.050 0.001 0.000 0.943 70 N CB -0.140 38.352 38.487 0.009 0.000 1.115 70 N HN -0.788 7.484 8.380 -0.056 0.074 0.481 71 G N 5.991 114.808 108.800 0.029 0.000 2.168 71 G HA2 -0.429 3.556 3.960 0.042 0.000 0.257 71 G HA3 -0.429 3.548 3.960 0.028 0.000 0.257 71 G C -0.395 174.521 174.900 0.027 0.000 0.997 71 G CA 0.767 45.887 45.100 0.032 0.000 0.708 71 G HN -0.006 8.307 8.290 0.039 0.000 0.520 72 T N 0.168 114.735 114.554 0.021 0.000 2.909 72 T HA 0.020 4.384 4.350 0.023 0.000 0.289 72 T C -1.271 173.442 174.700 0.022 0.000 1.005 72 T CA 0.576 62.689 62.100 0.021 0.000 1.084 72 T CB 1.750 70.629 68.868 0.019 0.000 0.975 72 T HN -0.689 7.517 8.240 0.015 0.044 0.509 73 Q N 8.203 128.015 119.800 0.021 0.000 2.466 73 Q HA 0.292 4.797 4.340 0.023 -0.151 0.242 73 Q C -0.757 175.253 176.000 0.018 0.000 1.046 73 Q CA -1.162 54.653 55.803 0.020 0.000 0.841 73 Q CB 0.689 29.438 28.738 0.018 0.000 1.193 73 Q HN 0.392 8.674 8.270 0.020 0.000 0.508 74 V N 1.723 121.649 119.914 0.020 0.000 2.547 74 V HA 0.420 4.550 4.120 0.017 0.000 0.299 74 V C -0.454 175.652 176.094 0.020 0.000 1.040 74 V CA -1.885 60.428 62.300 0.021 0.000 0.913 74 V CB 2.505 34.344 31.823 0.027 0.000 0.992 74 V HN 0.242 8.445 8.190 0.022 0.000 0.449 75 E N 4.880 125.090 120.200 0.017 0.000 2.440 75 E HA -0.364 3.993 4.350 0.012 0.000 0.246 75 E C -0.969 175.637 176.600 0.010 0.000 1.165 75 E CA 0.945 57.354 56.400 0.014 0.000 0.726 75 E CB -2.363 27.348 29.700 0.018 0.000 1.271 75 E HN 0.804 9.174 8.360 0.016 0.000 0.397 76 S N -5.527 110.179 115.700 0.009 0.000 3.561 76 S HA -0.347 4.128 4.470 0.009 0.000 0.318 76 S C -1.283 173.322 174.600 0.008 0.000 1.181 76 S CA 1.462 59.666 58.200 0.008 0.000 0.916 76 S CB -0.359 62.843 63.200 0.005 0.000 0.966 76 S HN 0.322 8.622 8.310 0.010 0.016 0.550 77 V N 0.387 120.307 119.914 0.010 0.000 2.569 77 V HA 0.083 4.207 4.120 0.007 0.000 0.301 77 V C -1.796 174.308 176.094 0.018 0.000 1.044 77 V CA -0.686 61.619 62.300 0.009 0.000 0.874 77 V CB 3.201 35.024 31.823 -0.000 0.000 1.002 77 V HN -0.365 7.673 8.190 0.013 0.160 0.424 78 Q N 6.613 126.428 119.800 0.025 0.000 2.307 78 Q HA 0.060 4.601 4.340 0.034 -0.180 0.261 78 Q C -0.602 175.430 176.000 0.053 0.000 1.051 78 Q CA 0.446 56.272 55.803 0.040 0.000 0.911 78 Q CB 0.113 28.880 28.738 0.049 0.000 1.227 78 Q HN 0.390 8.674 8.270 0.023 0.000 0.418 79 L N 6.043 127.297 121.223 0.052 0.000 2.295 79 L HA 0.308 4.819 4.340 0.071 -0.129 0.285 79 L C -1.176 175.748 176.870 0.090 0.000 1.035 79 L CA -1.086 53.796 54.840 0.070 0.000 0.806 79 L CB 1.309 43.408 42.059 0.067 0.000 1.214 79 L HN 0.617 8.870 8.230 0.039 0.000 0.426 80 K N 3.688 124.173 120.400 0.142 0.000 2.404 80 K HA 0.288 4.668 4.320 0.100 0.000 0.257 80 K C -1.336 175.356 176.600 0.153 0.000 1.026 80 K CA -1.020 55.354 56.287 0.145 0.000 0.951 80 K CB 0.739 33.348 32.500 0.183 0.000 1.203 80 K HN 0.320 8.671 8.250 0.167 0.000 0.446 81 V N 5.364 125.349 119.914 0.117 0.000 2.612 81 V HA 0.458 4.882 4.120 0.174 -0.200 0.301 81 V C -0.708 175.464 176.094 0.130 0.000 1.046 81 V CA -1.497 60.887 62.300 0.141 0.000 0.946 81 V CB 1.710 33.601 31.823 0.114 0.000 1.003 81 V HN 0.287 8.523 8.190 0.076 0.000 0.459 82 N N 2.638 121.441 118.700 0.172 0.000 2.591 82 N HA 0.172 4.970 4.740 0.096 0.000 0.263 82 N C -2.190 173.408 175.510 0.148 0.000 1.308 82 N CA -1.121 52.013 53.050 0.141 0.000 0.837 82 N CB 4.104 42.674 38.487 0.137 0.000 1.548 82 N HN 0.232 8.642 8.380 0.210 0.096 0.493 83 I N 1.188 121.817 120.570 0.098 0.000 2.372 83 I HA -0.035 4.198 4.170 0.106 0.000 0.298 83 I C -0.158 176.010 176.117 0.085 0.000 1.137 83 I CA -1.466 59.888 61.300 0.090 0.000 1.314 83 I CB -2.570 35.466 38.000 0.060 0.000 1.444 83 I HN 0.381 8.635 8.210 0.073 0.000 0.541 84 A N 7.978 130.876 122.820 0.131 0.000 2.624 84 A HA -0.229 4.161 4.320 0.117 0.000 0.231 84 A C -1.197 176.413 177.584 0.043 0.000 1.034 84 A CA 0.926 53.035 52.037 0.119 0.000 0.754 84 A CB 0.533 19.634 19.000 0.168 0.000 0.953 84 A HN -0.285 7.964 8.150 0.164 0.000 0.509 85 R N 0.235 120.736 120.500 0.001 0.000 2.428 85 R HA 0.058 4.395 4.340 -0.004 0.000 0.294 85 R C 0.225 176.516 176.300 -0.015 0.000 1.000 85 R CA -0.753 55.339 56.100 -0.014 0.000 0.960 85 R CB 0.629 30.906 30.300 -0.039 0.000 1.076 85 R HN -0.037 8.220 8.270 -0.022 0.000 0.475 86 K N 1.664 122.057 120.400 -0.012 0.000 3.203 86 K HA -0.255 4.057 4.320 -0.013 0.000 0.270 86 K C -1.469 175.122 176.600 -0.014 0.000 1.132 86 K CA 0.772 57.050 56.287 -0.015 0.000 0.794 86 K CB -1.400 31.087 32.500 -0.023 0.000 1.270 86 K HN 0.540 8.785 8.250 -0.008 0.000 0.491 87 Q N -1.541 118.257 119.800 -0.004 0.000 2.721 87 Q HA 0.356 4.688 4.340 -0.013 0.000 0.257 87 Q C -1.730 174.270 176.000 0.001 0.000 1.070 87 Q CA -2.478 53.323 55.803 -0.003 0.000 0.910 87 Q CB 0.087 28.832 28.738 0.011 0.000 1.163 87 Q HN -0.076 8.194 8.270 0.001 0.000 0.501 88 P HA -0.026 4.395 4.420 0.002 0.000 0.275 88 P C -0.897 176.404 177.300 0.002 0.000 1.270 88 P CA -0.768 62.332 63.100 -0.001 0.000 0.791 88 P CB 0.696 32.393 31.700 -0.005 0.000 1.089 89 M N -1.559 118.043 119.600 0.004 0.000 2.474 89 M HA -0.147 4.339 4.480 0.010 0.000 0.352 89 M C -0.872 175.430 176.300 0.002 0.000 1.690 89 M CA 0.719 56.023 55.300 0.006 0.000 1.112 89 M CB -0.879 31.725 32.600 0.006 0.000 2.062 89 M HN -0.152 8.139 8.290 0.003 0.000 0.461 90 L N 5.215 126.440 121.223 0.004 0.000 2.346 90 L HA 0.296 4.634 4.340 -0.004 0.000 0.274 90 L C -0.577 176.295 176.870 0.004 0.000 1.007 90 L CA -0.477 54.362 54.840 -0.001 0.000 0.818 90 L CB 2.407 44.462 42.059 -0.006 0.000 1.284 90 L HN -0.046 8.189 8.230 0.009 0.000 0.424 91 D N 3.907 124.308 120.400 0.001 0.000 2.478 91 D HA -0.055 4.589 4.640 0.006 0.000 0.234 91 D C -0.979 175.326 176.300 0.008 0.000 1.154 91 D CA 1.123 55.126 54.000 0.004 0.000 0.874 91 D CB 0.774 41.574 40.800 0.001 0.000 1.198 91 D HN 0.050 8.418 8.370 -0.003 0.000 0.455 92 S N -0.206 115.501 115.700 0.012 0.000 2.502 92 S HA 0.008 4.490 4.470 0.019 0.000 0.228 92 S C 0.324 174.933 174.600 0.016 0.000 1.061 92 S CA 0.324 58.535 58.200 0.018 0.000 0.935 92 S CB 0.783 63.998 63.200 0.024 0.000 0.809 92 S HN 0.015 8.332 8.310 0.012 0.000 0.510 93 G N 2.224 111.031 108.800 0.012 0.000 3.565 93 G HA2 0.382 4.350 3.960 0.012 0.000 0.346 93 G HA3 0.382 4.349 3.960 0.011 0.000 0.346 93 G C -2.627 172.277 174.900 0.006 0.000 1.363 93 G CA -1.294 43.812 45.100 0.011 0.000 1.134 93 G HN -0.379 7.918 8.290 0.011 0.000 0.471 94 P HA 0.198 4.618 4.420 0.000 0.000 0.270 94 P C -0.823 176.478 177.300 0.001 0.000 1.242 94 P CA -0.558 62.542 63.100 0.001 0.000 0.768 94 P CB 1.164 32.862 31.700 -0.002 0.000 0.820 95 S N 3.338 119.038 115.700 0.001 0.000 2.398 95 S HA -0.063 4.408 4.470 0.002 0.000 0.220 95 S C 1.336 175.936 174.600 -0.001 0.000 1.046 95 S CA 1.315 59.516 58.200 0.001 0.000 0.953 95 S CB 0.220 63.421 63.200 0.001 0.000 0.856 95 S HN 0.387 8.697 8.310 0.000 0.000 0.506 96 S N 1.847 117.546 115.700 -0.002 0.000 2.871 96 S HA 0.075 4.544 4.470 -0.002 0.000 0.254 96 S C 0.923 175.521 174.600 -0.004 0.000 1.088 96 S CA -0.825 57.374 58.200 -0.003 0.000 1.166 96 S CB -0.912 62.286 63.200 -0.003 0.000 0.826 96 S HN -0.110 8.199 8.310 -0.002 0.000 0.471 97 G N 0.000 108.798 108.800 -0.004 0.000 5.446 97 G HA2 0.000 nan 3.960 nan 0.000 0.244 97 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 97 G CA 0.000 45.097 45.100 -0.006 0.000 0.502 97 G HN 0.000 8.166 8.290 -0.003 0.122 0.925