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 1ie5_6_A DATA FIRST_RESID 1 DATA SEQUENCE GKDIQVIVNV PPSVRARQST MNATANLSQS VTLAcDADGF PEPTMTWTKD DATA SEQUENCE GEPIEQEDNE EKYSFNYDGS ELIIKKVDKS DEAEYIcIAE NKAGEQDATI DATA SEQUENCE HLKVFAK 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 K N -0.911 119.494 120.400 0.010 0.000 2.597 2 K HA 0.264 4.596 4.320 0.019 0.000 0.282 2 K C -1.756 174.854 176.600 0.016 0.000 0.975 2 K CA -0.587 55.709 56.287 0.015 0.000 0.867 2 K CB 2.684 35.193 32.500 0.014 0.000 1.465 2 K HN 0.126 8.380 8.250 0.006 0.000 0.417 3 D N 1.596 122.012 120.400 0.026 0.000 2.366 3 D HA 0.124 4.776 4.640 0.019 0.000 0.205 3 D C 0.730 177.048 176.300 0.029 0.000 1.022 3 D CA 1.025 55.044 54.000 0.031 0.000 0.868 3 D CB 1.251 42.085 40.800 0.058 0.000 0.953 3 D HN 0.057 8.446 8.370 0.031 0.000 0.514 4 I N -3.016 117.570 120.570 0.026 0.000 2.927 4 I HA 0.019 4.398 4.170 0.027 -0.192 0.268 4 I C 0.581 176.708 176.117 0.016 0.000 1.153 4 I CA 1.529 62.844 61.300 0.024 0.000 1.459 4 I CB 0.946 38.960 38.000 0.024 0.000 1.149 4 I HN -0.476 7.749 8.210 0.025 0.000 0.443 5 Q N -0.446 119.362 119.800 0.013 0.000 2.228 5 Q HA 0.091 4.436 4.340 0.009 0.000 0.211 5 Q C -1.367 174.636 176.000 0.006 0.000 0.890 5 Q CA 0.264 56.072 55.803 0.009 0.000 0.953 5 Q CB -0.188 28.555 28.738 0.008 0.000 1.053 5 Q HN 0.105 8.383 8.270 0.014 0.000 0.471 6 V N -1.637 118.280 119.914 0.006 0.000 3.120 6 V HA 0.097 4.217 4.120 0.000 0.000 0.303 6 V C -1.267 174.827 176.094 0.001 0.000 1.238 6 V CA -1.790 60.511 62.300 0.001 0.000 1.008 6 V CB 3.663 35.485 31.823 -0.001 0.000 1.064 6 V HN -0.812 7.261 8.190 0.009 0.123 0.434 7 I N 5.786 126.354 120.570 -0.004 0.000 2.352 7 I HA -0.007 4.163 4.170 0.000 0.000 0.303 7 I C -0.932 175.176 176.117 -0.015 0.000 1.194 7 I CA 0.812 62.108 61.300 -0.006 0.000 1.518 7 I CB -2.154 35.842 38.000 -0.007 0.000 1.489 7 I HN 0.409 8.615 8.210 -0.005 0.000 0.702 8 V N 5.244 125.151 119.914 -0.012 0.000 3.157 8 V HA 0.004 4.091 4.120 -0.056 0.000 0.253 8 V C -0.147 175.943 176.094 -0.007 0.000 1.637 8 V CA 0.150 62.432 62.300 -0.031 0.000 1.058 8 V CB 1.587 33.390 31.823 -0.032 0.000 0.917 8 V HN -0.109 8.082 8.190 0.002 0.000 0.417 9 N N 1.919 120.638 118.700 0.033 0.000 2.415 9 N HA -0.040 4.901 4.740 0.130 -0.123 0.248 9 N C -0.549 175.015 175.510 0.089 0.000 1.271 9 N CA 0.421 53.520 53.050 0.081 0.000 0.913 9 N CB 1.028 39.556 38.487 0.067 0.000 1.129 9 N HN -0.611 7.784 8.380 0.025 0.000 0.444 10 V N -0.214 119.788 119.914 0.147 0.000 2.668 10 V HA 0.385 4.563 4.120 0.098 0.000 0.304 10 V C -1.787 174.370 176.094 0.105 0.000 1.071 10 V CA -3.221 59.167 62.300 0.146 0.000 0.894 10 V CB 2.530 34.515 31.823 0.270 0.000 1.008 10 V HN 0.863 9.055 8.190 0.186 0.110 0.425 11 P HA 0.201 4.785 4.420 0.027 -0.147 0.270 11 P C -1.994 175.316 177.300 0.017 0.000 1.221 11 P CA -1.112 62.008 63.100 0.033 0.000 0.788 11 P CB -0.457 31.256 31.700 0.022 0.000 0.904 12 P HA -0.026 4.522 4.420 -0.049 -0.158 0.271 12 P C -1.040 176.241 177.300 -0.032 0.000 1.218 12 P CA -0.329 62.752 63.100 -0.033 0.000 0.780 12 P CB 1.157 32.833 31.700 -0.040 0.000 0.901 13 S N -0.117 115.555 115.700 -0.047 0.000 2.474 13 S HA 0.161 4.610 4.470 -0.035 0.000 0.224 13 S C -0.897 173.661 174.600 -0.071 0.000 1.209 13 S CA -0.909 57.265 58.200 -0.043 0.000 1.212 13 S CB 0.820 64.008 63.200 -0.020 0.000 1.137 13 S HN 0.451 8.722 8.310 -0.064 0.000 0.446 14 V N 2.904 122.764 119.914 -0.090 0.000 2.529 14 V HA 0.147 4.419 4.120 -0.149 -0.242 0.292 14 V C -0.955 175.064 176.094 -0.126 0.000 1.028 14 V CA 0.379 62.600 62.300 -0.132 0.000 1.074 14 V CB 0.048 31.777 31.823 -0.157 0.000 0.958 14 V HN -0.302 7.842 8.190 -0.077 0.000 0.481 15 R N 6.632 127.043 120.500 -0.148 0.000 2.774 15 R HA 0.305 4.584 4.340 -0.103 0.000 0.272 15 R C -1.946 174.261 176.300 -0.155 0.000 1.000 15 R CA -2.607 53.419 56.100 -0.122 0.000 0.906 15 R CB 4.687 34.935 30.300 -0.087 0.000 1.227 15 R HN 0.544 8.710 8.270 -0.173 0.000 0.468 16 A N 0.050 122.799 122.820 -0.118 0.000 2.395 16 A HA 0.056 4.280 4.320 -0.160 0.000 0.286 16 A C -0.324 177.205 177.584 -0.091 0.000 1.193 16 A CA 0.245 52.214 52.037 -0.113 0.000 0.852 16 A CB -0.096 18.864 19.000 -0.065 0.000 1.118 16 A HN 0.342 8.439 8.150 -0.088 0.000 0.524 17 R N 3.631 124.064 120.500 -0.111 0.000 2.237 17 R HA -0.216 4.084 4.340 -0.067 0.000 0.219 17 R C 0.172 176.444 176.300 -0.047 0.000 1.080 17 R CA 1.457 57.509 56.100 -0.079 0.000 0.995 17 R CB 0.652 30.896 30.300 -0.093 0.000 0.875 17 R HN -0.067 8.107 8.270 -0.159 0.000 0.462 18 Q N -4.506 115.270 119.800 -0.040 0.000 2.438 18 Q HA 0.146 4.482 4.340 -0.007 0.000 0.272 18 Q C -1.602 174.401 176.000 0.005 0.000 0.994 18 Q CA -0.230 55.567 55.803 -0.010 0.000 0.887 18 Q CB 2.059 30.797 28.738 -0.000 0.000 1.432 18 Q HN -0.587 7.608 8.270 -0.059 0.039 0.392 19 S N 0.480 116.194 115.700 0.023 0.000 2.458 19 S HA 0.001 4.494 4.470 0.039 0.000 0.223 19 S C -0.959 173.692 174.600 0.086 0.000 1.019 19 S CA 0.892 59.119 58.200 0.045 0.000 0.937 19 S CB 0.886 64.108 63.200 0.037 0.000 0.788 19 S HN 0.311 8.632 8.310 0.019 0.000 0.511 20 T N 2.345 116.945 114.554 0.076 0.000 3.170 20 T HA 0.345 4.950 4.350 0.109 -0.191 0.315 20 T C -1.132 173.596 174.700 0.046 0.000 0.967 20 T CA 0.159 62.310 62.100 0.084 0.000 1.024 20 T CB 1.865 70.792 68.868 0.100 0.000 1.018 20 T HN -0.544 7.728 8.240 0.054 0.000 0.449 21 M N 5.805 125.421 119.600 0.027 0.000 2.649 21 M HA 0.367 4.861 4.480 0.024 0.000 0.294 21 M C -2.115 174.170 176.300 -0.025 0.000 1.206 21 M CA -1.884 53.425 55.300 0.015 0.000 0.928 21 M CB 2.775 35.401 32.600 0.043 0.000 1.571 21 M HN 0.898 9.095 8.290 0.025 0.108 0.501 22 N N -1.455 117.233 118.700 -0.021 0.000 2.610 22 N HA 0.587 5.443 4.740 -0.104 -0.178 0.264 22 N C -2.313 173.095 175.510 -0.170 0.000 1.348 22 N CA -0.748 52.266 53.050 -0.060 0.000 0.819 22 N CB 3.897 42.449 38.487 0.109 0.000 1.521 22 N HN -0.143 8.232 8.380 -0.008 0.000 0.497 23 A N -1.963 120.600 122.820 -0.428 0.000 2.608 23 A HA 0.282 4.404 4.320 -0.331 0.000 0.292 23 A C -2.622 174.418 177.584 -0.906 0.000 1.066 23 A CA -0.003 51.750 52.037 -0.473 0.000 0.676 23 A CB 3.340 22.186 19.000 -0.257 0.000 1.277 23 A HN 0.281 8.077 8.150 -0.590 0.000 0.413 24 T N 3.271 117.488 114.554 -0.562 0.000 2.749 24 T HA 0.652 4.762 4.350 -0.687 -0.173 0.287 24 T C -0.874 173.708 174.700 -0.198 0.000 0.970 24 T CA -0.550 61.304 62.100 -0.410 0.000 0.980 24 T CB 0.899 69.713 68.868 -0.091 0.000 0.924 24 T HN 0.253 8.675 8.240 -0.325 -0.376 0.456 25 A N 4.252 126.986 122.820 -0.143 0.000 2.248 25 A HA 0.262 4.696 4.320 -0.063 -0.152 0.316 25 A C -1.017 176.564 177.584 -0.005 0.000 1.101 25 A CA -2.608 49.393 52.037 -0.060 0.000 0.875 25 A CB 2.609 21.579 19.000 -0.050 0.000 1.207 25 A HN 0.701 8.640 8.150 -0.159 0.116 0.504 26 N N -2.512 116.189 118.700 0.000 0.000 2.776 26 N HA -0.307 4.438 4.740 0.008 0.000 0.249 26 N C -1.083 174.435 175.510 0.014 0.000 1.111 26 N CA 1.476 54.534 53.050 0.013 0.000 0.711 26 N CB -0.328 38.174 38.487 0.025 0.000 1.065 26 N HN 0.462 9.246 8.380 -0.009 -0.410 0.556 27 L N -8.876 112.351 121.223 0.006 0.000 4.228 27 L HA 0.174 4.519 4.340 0.008 0.000 0.415 27 L C -0.898 175.973 176.870 0.000 0.000 1.154 27 L CA -0.351 54.493 54.840 0.007 0.000 1.451 27 L CB -0.440 41.628 42.059 0.015 0.000 1.562 27 L HN -0.466 7.732 8.230 -0.003 0.030 0.617 28 S N -1.617 114.080 115.700 -0.006 0.000 3.858 28 S HA -0.496 3.970 4.470 -0.008 0.000 0.356 28 S C -0.206 174.389 174.600 -0.007 0.000 1.013 28 S CA 0.608 58.804 58.200 -0.006 0.000 1.083 28 S CB -1.383 61.816 63.200 -0.001 0.000 0.883 28 S HN 0.119 8.424 8.310 -0.007 0.000 0.475 29 Q N -0.086 119.704 119.800 -0.017 0.000 2.471 29 Q HA -0.070 4.264 4.340 -0.010 0.000 0.223 29 Q C -1.138 174.854 176.000 -0.013 0.000 1.045 29 Q CA 0.904 56.695 55.803 -0.019 0.000 0.956 29 Q CB 1.822 30.536 28.738 -0.039 0.000 1.249 29 Q HN -0.028 8.227 8.270 -0.025 0.000 0.549 30 S N 0.644 116.339 115.700 -0.009 0.000 2.521 30 S HA 0.847 5.488 4.470 0.003 -0.169 0.295 30 S C -1.153 173.445 174.600 -0.004 0.000 1.098 30 S CA -1.025 57.175 58.200 -0.000 0.000 0.999 30 S CB 2.056 65.261 63.200 0.008 0.000 1.034 30 S HN 0.132 8.436 8.310 -0.009 0.000 0.483 31 V N 5.198 125.111 119.914 -0.002 0.000 2.808 31 V HA 0.300 4.417 4.120 -0.005 0.000 0.308 31 V C -1.561 174.535 176.094 0.002 0.000 1.099 31 V CA -1.081 61.215 62.300 -0.006 0.000 0.920 31 V CB 4.351 36.161 31.823 -0.023 0.000 1.014 31 V HN 1.146 9.339 8.190 0.005 0.000 0.425 32 T N 7.268 121.825 114.554 0.005 0.000 2.867 32 T HA 0.541 5.072 4.350 0.010 -0.175 0.282 32 T C -0.687 174.015 174.700 0.004 0.000 1.000 32 T CA -0.582 61.523 62.100 0.008 0.000 1.042 32 T CB 1.122 69.998 68.868 0.013 0.000 0.973 32 T HN 0.147 8.389 8.240 0.004 0.000 0.465 33 L N -0.204 121.021 121.223 0.003 0.000 2.600 33 L HA 0.511 4.848 4.340 -0.006 0.000 0.257 33 L C -2.655 174.221 176.870 0.011 0.000 1.048 33 L CA -0.967 53.872 54.840 -0.002 0.000 0.869 33 L CB 2.948 45.006 42.059 -0.000 0.000 1.482 33 L HN -0.005 8.230 8.230 0.008 0.000 0.408 34 A N -3.059 119.731 122.820 -0.049 0.000 2.594 34 A HA 0.380 4.861 4.320 -0.046 -0.189 0.296 34 A C -2.055 175.342 177.584 -0.312 0.000 1.061 34 A CA -0.360 51.602 52.037 -0.124 0.000 0.689 34 A CB 2.416 21.363 19.000 -0.089 0.000 1.280 34 A HN -0.074 8.036 8.150 -0.066 0.000 0.406 35 c N 3.927 122.181 118.600 -0.576 0.000 2.492 35 c HA 0.684 5.145 4.570 -0.396 -0.129 0.284 35 c C -0.591 173.224 174.090 -0.459 0.000 1.082 35 c CA -1.780 54.191 56.329 -0.596 0.000 1.555 35 c CB -0.109 41.842 42.510 -0.933 0.000 1.798 35 c HN 0.485 8.318 8.230 -0.661 0.000 0.413 36 D N 5.983 126.216 120.400 -0.279 0.000 2.450 36 D HA -0.151 4.507 4.640 -0.205 -0.142 0.247 36 D C -1.570 174.614 176.300 -0.193 0.000 1.162 36 D CA 0.361 54.239 54.000 -0.204 0.000 0.879 36 D CB 1.019 41.736 40.800 -0.138 0.000 1.163 36 D HN -0.295 7.934 8.370 -0.235 0.000 0.472 37 A N 3.511 126.226 122.820 -0.175 0.000 2.536 37 A HA 0.231 4.465 4.320 -0.143 0.000 0.329 37 A C -2.254 175.255 177.584 -0.125 0.000 1.321 37 A CA -1.549 50.398 52.037 -0.149 0.000 0.804 37 A CB 1.121 20.026 19.000 -0.159 0.000 1.126 37 A HN 0.410 8.826 8.150 -0.166 -0.365 0.480 38 D N 3.424 123.754 120.400 -0.116 0.000 2.277 38 D HA 0.158 4.692 4.640 -0.176 0.000 0.250 38 D C -1.026 175.168 176.300 -0.176 0.000 1.032 38 D CA -0.747 53.165 54.000 -0.145 0.000 0.947 38 D CB 2.461 43.211 40.800 -0.083 0.000 1.159 38 D HN -0.774 7.535 8.370 -0.102 0.000 0.460 39 G N -0.565 108.027 108.800 -0.347 0.000 2.338 39 G HA2 0.264 4.167 3.960 -0.095 0.000 0.295 39 G HA3 0.264 4.126 3.960 -0.164 0.000 0.295 39 G C -2.286 172.244 174.900 -0.616 0.000 1.461 39 G CA 0.197 45.126 45.100 -0.285 0.000 0.817 39 G HN -0.139 7.802 8.290 -0.581 0.000 0.556 40 F N -1.974 117.985 119.950 0.014 0.000 2.585 40 F HA 0.454 4.992 4.527 0.019 0.000 0.319 40 F C -2.711 173.096 175.800 0.012 0.000 1.165 40 F CA -1.786 56.223 58.000 0.015 0.000 0.949 40 F CB 3.432 42.440 39.000 0.013 0.000 1.218 40 F HN -0.165 8.207 8.300 0.119 0.000 0.453 41 P HA -0.048 4.478 4.420 0.177 0.000 0.269 41 P C -1.404 175.886 177.300 -0.018 0.000 1.217 41 P CA -0.259 62.902 63.100 0.102 0.000 0.783 41 P CB 0.720 32.466 31.700 0.077 0.000 0.898 42 E N -0.583 119.577 120.200 -0.067 0.000 2.900 42 E HA -0.286 4.042 4.350 -0.226 -0.113 0.259 42 E C -0.686 175.873 176.600 -0.069 0.000 0.918 42 E CA 0.287 56.619 56.400 -0.113 0.000 0.960 42 E CB -0.472 29.199 29.700 -0.049 0.000 0.908 42 E HN 0.054 8.402 8.360 -0.021 0.000 0.511 43 P HA 0.005 4.402 4.420 -0.038 0.000 0.276 43 P C -0.902 176.381 177.300 -0.029 0.000 1.252 43 P CA -0.784 62.284 63.100 -0.055 0.000 0.802 43 P CB 0.997 32.653 31.700 -0.074 0.000 1.035 44 T N 2.919 117.462 114.554 -0.018 0.000 2.867 44 T HA 0.341 4.693 4.350 0.003 0.000 0.282 44 T C -1.086 173.606 174.700 -0.013 0.000 1.000 44 T CA 0.194 62.291 62.100 -0.005 0.000 1.042 44 T CB 1.451 70.322 68.868 0.004 0.000 0.973 44 T HN 0.515 8.744 8.240 -0.019 0.000 0.465 45 M N 2.930 122.527 119.600 -0.005 0.000 2.578 45 M HA 0.774 5.365 4.480 -0.011 -0.117 0.276 45 M C -1.958 174.370 176.300 0.046 0.000 1.245 45 M CA -1.031 54.265 55.300 -0.006 0.000 0.871 45 M CB 4.442 37.009 32.600 -0.056 0.000 1.722 45 M HN 0.236 8.530 8.290 0.006 0.000 0.473 46 T N -4.204 110.402 114.554 0.087 0.000 2.816 46 T HA 0.479 4.984 4.350 0.258 0.000 0.299 46 T C -2.466 172.419 174.700 0.310 0.000 1.230 46 T CA -0.949 61.266 62.100 0.192 0.000 1.007 46 T CB 2.515 71.442 68.868 0.099 0.000 1.289 46 T HN 0.552 8.818 8.240 0.044 0.000 0.508 47 W N -3.049 118.211 121.300 -0.066 0.000 3.074 47 W HA 0.978 5.750 4.660 -0.021 -0.126 0.332 47 W C -2.093 174.426 176.519 0.001 0.000 1.253 47 W CA -1.613 55.708 57.345 -0.040 0.000 1.180 47 W CB 3.010 32.423 29.460 -0.078 0.000 1.445 47 W HN 0.139 8.481 8.180 0.269 0.000 0.573 48 T N -4.681 110.069 114.554 0.325 0.000 2.903 48 T HA 0.506 5.055 4.350 0.112 -0.132 0.299 48 T C -1.221 173.612 174.700 0.221 0.000 1.093 48 T CA -1.501 60.708 62.100 0.183 0.000 1.002 48 T CB 3.569 72.507 68.868 0.117 0.000 1.127 48 T HN 0.647 9.126 8.240 0.397 0.000 0.488 49 K N 2.621 123.083 120.400 0.104 0.000 3.001 49 K HA 0.017 4.321 4.320 -0.027 0.000 0.257 49 K C -0.107 176.469 176.600 -0.040 0.000 1.290 49 K CA -0.979 55.312 56.287 0.006 0.000 1.252 49 K CB -0.363 32.127 32.500 -0.017 0.000 1.656 49 K HN 0.440 8.624 8.250 0.066 0.106 0.351 50 D N -0.936 119.458 120.400 -0.010 0.000 3.046 50 D HA -0.283 4.361 4.640 0.008 0.000 0.210 50 D C -0.522 175.780 176.300 0.003 0.000 1.124 50 D CA 1.627 55.621 54.000 -0.011 0.000 0.986 50 D CB -0.629 40.145 40.800 -0.043 0.000 1.118 50 D HN -0.137 8.197 8.370 0.040 0.059 0.416 51 G N -4.597 104.212 108.800 0.016 0.000 3.953 51 G HA2 -0.185 3.786 3.960 0.020 0.000 0.175 51 G HA3 -0.185 3.779 3.960 0.008 0.000 0.175 51 G C -1.650 173.263 174.900 0.021 0.000 0.875 51 G CA 0.120 45.230 45.100 0.016 0.000 0.908 51 G HN 0.047 8.359 8.290 0.027 -0.005 0.367 52 E N 2.035 122.246 120.200 0.019 0.000 2.214 52 E HA 0.489 4.849 4.350 0.018 0.000 0.274 52 E C -2.943 173.671 176.600 0.025 0.000 0.977 52 E CA -3.379 53.032 56.400 0.018 0.000 0.827 52 E CB -0.028 29.678 29.700 0.011 0.000 1.130 52 E HN -0.286 8.081 8.360 0.013 0.000 0.394 53 P HA 0.096 4.652 4.420 0.029 -0.119 0.276 53 P C -0.955 176.336 177.300 -0.015 0.000 1.230 53 P CA 0.088 63.196 63.100 0.014 0.000 0.776 53 P CB 0.668 32.376 31.700 0.013 0.000 0.888 54 I N 1.539 122.059 120.570 -0.083 0.000 3.626 54 I HA 0.252 4.356 4.170 -0.110 0.000 0.345 54 I C -0.117 175.837 176.117 -0.270 0.000 1.502 54 I CA -1.101 60.050 61.300 -0.247 0.000 1.135 54 I CB 0.643 38.302 38.000 -0.568 0.000 1.456 54 I HN 0.591 8.662 8.210 -0.055 0.106 0.460 55 E N 0.946 121.090 120.200 -0.094 0.000 2.271 55 E HA -0.188 4.124 4.350 -0.064 0.000 0.255 55 E C 0.584 177.149 176.600 -0.057 0.000 1.177 55 E CA -0.290 56.075 56.400 -0.059 0.000 0.946 55 E CB -0.727 28.967 29.700 -0.010 0.000 1.009 55 E HN 0.124 8.367 8.360 -0.044 0.090 0.451 56 Q N 4.146 123.859 119.800 -0.147 0.000 2.443 56 Q HA -0.307 3.948 4.340 -0.142 0.000 0.213 56 Q C 0.352 176.375 176.000 0.038 0.000 0.982 56 Q CA 2.398 58.073 55.803 -0.213 0.000 0.894 56 Q CB -0.334 28.006 28.738 -0.663 0.000 0.947 56 Q HN 0.267 8.421 8.270 -0.192 0.000 0.480 57 E N -3.505 116.722 120.200 0.045 0.000 2.474 57 E HA 0.045 4.480 4.350 0.141 0.000 0.194 57 E C -0.224 176.412 176.600 0.060 0.000 1.041 57 E CA 0.377 56.828 56.400 0.084 0.000 0.874 57 E CB -0.033 29.702 29.700 0.059 0.000 0.914 57 E HN -0.059 8.231 8.360 0.005 0.073 0.498 58 D N -2.354 118.069 120.400 0.039 0.000 2.107 58 D HA 0.029 4.677 4.640 0.013 0.000 0.458 58 D C -1.349 174.943 176.300 -0.013 0.000 0.958 58 D CA 0.977 54.984 54.000 0.013 0.000 0.966 58 D CB 2.420 43.225 40.800 0.009 0.000 1.526 58 D HN -0.237 8.104 8.370 0.036 0.051 0.505 59 N N 0.902 119.598 118.700 -0.008 0.000 2.426 59 N HA 0.160 4.850 4.740 -0.083 0.000 0.275 59 N C -0.424 174.976 175.510 -0.182 0.000 1.019 59 N CA -0.152 52.871 53.050 -0.045 0.000 0.941 59 N CB 0.631 39.143 38.487 0.042 0.000 1.123 59 N HN 0.263 8.652 8.380 0.016 0.000 0.486 60 E N 1.554 121.454 120.200 -0.500 0.000 2.722 60 E HA 0.079 3.538 4.350 -1.485 0.000 0.179 60 E C 0.207 176.296 176.600 -0.851 0.000 0.918 60 E CA 0.353 56.244 56.400 -0.849 0.000 1.334 60 E CB 1.538 31.055 29.700 -0.306 0.000 1.064 60 E HN 0.507 8.663 8.360 -0.340 0.000 0.513 61 E N 1.650 121.465 120.200 -0.642 0.000 2.208 61 E HA -0.291 3.929 4.350 -0.217 0.000 0.202 61 E C 0.079 176.550 176.600 -0.215 0.000 1.014 61 E CA 2.293 58.511 56.400 -0.303 0.000 0.819 61 E CB -0.438 29.169 29.700 -0.155 0.000 0.735 61 E HN 0.494 8.507 8.360 -0.578 0.000 0.469 62 K N -4.934 115.324 120.400 -0.237 0.000 3.461 62 K HA 0.239 4.519 4.320 -0.065 0.000 0.173 62 K C -2.481 174.187 176.600 0.113 0.000 1.017 62 K CA -0.648 55.617 56.287 -0.036 0.000 0.848 62 K CB 0.410 32.931 32.500 0.035 0.000 0.733 62 K HN -0.517 7.376 8.250 -0.531 0.038 0.475 63 Y N -5.054 115.240 120.300 -0.009 0.000 2.677 63 Y HA 0.949 5.632 4.550 0.002 -0.132 0.334 63 Y C -1.958 173.969 175.900 0.045 0.000 1.196 63 Y CA -1.554 56.548 58.100 0.004 0.000 1.059 63 Y CB 2.306 40.749 38.460 -0.027 0.000 1.315 63 Y HN -0.164 7.914 8.280 -0.337 0.000 0.455 64 S N -1.909 113.993 115.700 0.336 0.000 2.567 64 S HA 0.340 4.995 4.470 0.308 0.000 0.270 64 S C -1.971 172.790 174.600 0.268 0.000 1.152 64 S CA -0.457 57.883 58.200 0.234 0.000 0.835 64 S CB 3.247 66.470 63.200 0.039 0.000 1.115 64 S HN 0.091 8.589 8.310 0.314 0.000 0.459 65 F N -1.686 118.298 119.950 0.057 0.000 2.869 65 F HA 0.613 5.360 4.527 0.021 -0.208 0.325 65 F C -2.119 173.691 175.800 0.017 0.000 1.184 65 F CA -1.839 56.181 58.000 0.034 0.000 0.951 65 F CB 2.761 41.792 39.000 0.051 0.000 1.421 65 F HN 0.135 8.166 8.300 -0.448 0.000 0.501 66 N N -1.645 117.145 118.700 0.150 0.000 2.566 66 N HA 0.003 4.721 4.740 -0.036 0.000 0.299 66 N C 0.325 175.855 175.510 0.035 0.000 1.277 66 N CA -1.274 51.767 53.050 -0.015 0.000 0.965 66 N CB 1.742 40.129 38.487 -0.166 0.000 1.142 66 N HN -0.334 8.248 8.380 0.335 0.000 0.596 67 Y N -3.554 116.789 120.300 0.071 0.000 2.509 67 Y HA -0.124 4.464 4.550 0.065 0.000 0.293 67 Y C 0.402 176.355 175.900 0.088 0.000 1.133 67 Y CA 1.398 59.538 58.100 0.067 0.000 1.283 67 Y CB -0.345 38.131 38.460 0.027 0.000 1.001 67 Y HN 0.131 8.330 8.280 -0.135 0.000 0.555 68 D N -1.136 119.090 120.400 -0.289 0.000 2.323 68 D HA -0.145 4.482 4.640 -0.023 0.000 0.209 68 D C 0.871 177.159 176.300 -0.021 0.000 0.973 68 D CA 0.423 54.337 54.000 -0.143 0.000 0.874 68 D CB 0.569 41.184 40.800 -0.308 0.000 0.930 68 D HN -0.454 7.559 8.370 -0.703 -0.065 0.521 69 G N -2.118 106.746 108.800 0.107 0.000 2.157 69 G HA2 -0.368 3.767 3.960 0.293 0.000 0.248 69 G HA3 -0.368 3.608 3.960 0.028 0.000 0.248 69 G C 0.071 174.982 174.900 0.018 0.000 0.979 69 G CA 0.925 46.090 45.100 0.110 0.000 0.650 69 G HN -0.282 8.085 8.290 0.154 0.016 0.529 70 S N -1.370 114.349 115.700 0.033 0.000 2.599 70 S HA 0.056 4.536 4.470 0.016 0.000 0.236 70 S C -0.065 174.597 174.600 0.105 0.000 1.077 70 S CA 1.014 59.211 58.200 -0.005 0.000 0.906 70 S CB 2.111 65.211 63.200 -0.166 0.000 0.804 70 S HN -0.171 8.296 8.310 0.006 -0.154 0.497 71 E N 4.877 125.124 120.200 0.079 0.000 1.842 71 E HA -0.037 4.483 4.350 0.047 -0.142 0.278 71 E C -1.714 174.968 176.600 0.138 0.000 1.171 71 E CA -0.908 55.535 56.400 0.071 0.000 1.127 71 E CB -1.327 28.377 29.700 0.006 0.000 1.100 71 E HN -0.575 8.094 8.360 0.043 -0.283 0.456 72 L N 5.144 126.449 121.223 0.136 0.000 2.433 72 L HA -0.035 4.373 4.340 0.113 0.000 0.284 72 L C -1.448 175.426 176.870 0.007 0.000 1.120 72 L CA 0.102 54.962 54.840 0.034 0.000 0.879 72 L CB 0.279 42.212 42.059 -0.209 0.000 1.232 72 L HN -0.204 8.099 8.230 0.174 0.032 0.454 73 I N 8.240 128.850 120.570 0.066 0.000 2.312 73 I HA 0.109 4.458 4.170 0.030 -0.162 0.291 73 I C -0.857 175.306 176.117 0.078 0.000 1.031 73 I CA 0.022 61.355 61.300 0.056 0.000 1.293 73 I CB 0.234 38.272 38.000 0.062 0.000 1.403 73 I HN 0.789 9.078 8.210 0.130 0.000 0.484 74 I N 8.565 129.161 120.570 0.044 0.000 2.339 74 I HA 0.515 4.950 4.170 0.161 -0.169 0.290 74 I C -0.872 175.279 176.117 0.056 0.000 0.994 74 I CA -1.232 60.112 61.300 0.072 0.000 1.191 74 I CB 1.103 39.114 38.000 0.018 0.000 1.343 74 I HN 1.031 9.252 8.210 0.019 0.000 0.458 75 K N 6.797 127.238 120.400 0.069 0.000 2.095 75 K HA 0.232 4.567 4.320 0.025 0.000 0.252 75 K C -0.353 176.265 176.600 0.030 0.000 0.977 75 K CA -1.390 54.919 56.287 0.037 0.000 0.900 75 K CB 1.427 33.944 32.500 0.030 0.000 1.060 75 K HN 0.399 8.711 8.250 0.104 0.000 0.449 76 K N -0.510 119.898 120.400 0.013 0.000 3.393 76 K HA -0.419 3.901 4.320 0.000 0.000 0.272 76 K C -1.185 175.417 176.600 0.004 0.000 1.004 76 K CA 0.295 56.586 56.287 0.006 0.000 0.764 76 K CB -1.882 30.622 32.500 0.006 0.000 1.373 76 K HN 0.326 8.582 8.250 0.009 0.000 0.458 77 V N 0.521 120.430 119.914 -0.007 0.000 2.637 77 V HA 0.051 4.352 4.120 -0.009 -0.187 0.296 77 V C -0.244 175.830 176.094 -0.034 0.000 1.046 77 V CA 1.370 63.657 62.300 -0.022 0.000 1.066 77 V CB 0.606 32.403 31.823 -0.043 0.000 0.968 77 V HN 0.247 8.324 8.190 -0.010 0.107 0.483 78 D N 6.696 127.076 120.400 -0.033 0.000 2.664 78 D HA 0.385 4.997 4.640 -0.046 0.000 0.292 78 D C 0.219 176.495 176.300 -0.040 0.000 1.214 78 D CA -1.076 52.903 54.000 -0.035 0.000 0.932 78 D CB 4.105 44.895 40.800 -0.017 0.000 1.420 78 D HN 0.555 9.272 8.370 -0.027 -0.363 0.471 79 K N -0.178 120.203 120.400 -0.031 0.000 2.360 79 K HA -0.270 4.024 4.320 -0.044 0.000 0.201 79 K C 1.757 178.343 176.600 -0.024 0.000 1.046 79 K CA 3.043 59.313 56.287 -0.027 0.000 0.945 79 K CB -0.380 32.117 32.500 -0.006 0.000 0.750 79 K HN 0.371 8.608 8.250 -0.021 0.000 0.464 80 S N -1.373 114.316 115.700 -0.019 0.000 2.507 80 S HA -0.175 4.286 4.470 -0.016 0.000 0.235 80 S C 1.163 175.749 174.600 -0.024 0.000 0.988 80 S CA 2.052 60.242 58.200 -0.017 0.000 0.944 80 S CB -0.549 62.647 63.200 -0.008 0.000 0.762 80 S HN -0.005 8.251 8.310 -0.016 0.044 0.526 81 D N 0.165 120.546 120.400 -0.032 0.000 2.340 81 D HA 0.035 4.659 4.640 -0.026 0.000 0.220 81 D C -0.092 176.162 176.300 -0.077 0.000 1.039 81 D CA 0.679 54.657 54.000 -0.036 0.000 0.866 81 D CB 0.113 40.901 40.800 -0.020 0.000 0.913 81 D HN -0.232 7.956 8.370 -0.033 0.162 0.523 82 E N 1.023 121.173 120.200 -0.083 0.000 2.568 82 E HA -0.406 3.994 4.350 -0.134 -0.131 0.262 82 E C -1.776 174.728 176.600 -0.159 0.000 0.961 82 E CA 1.454 57.790 56.400 -0.106 0.000 0.945 82 E CB 0.521 30.190 29.700 -0.050 0.000 0.924 82 E HN -0.871 7.399 8.360 -0.061 0.054 0.467 83 A N 4.124 126.797 122.820 -0.245 0.000 2.610 83 A HA 0.271 4.430 4.320 -0.269 0.000 0.291 83 A C -3.140 174.301 177.584 -0.237 0.000 1.086 83 A CA -0.184 51.605 52.037 -0.414 0.000 0.677 83 A CB 3.445 21.819 19.000 -1.044 0.000 1.278 83 A HN -0.072 7.944 8.150 -0.224 0.000 0.414 84 E N 0.898 120.983 120.200 -0.192 0.000 3.651 84 E HA 0.329 4.872 4.350 0.109 -0.128 0.220 84 E C -1.546 175.061 176.600 0.012 0.000 1.222 84 E CA -1.563 54.827 56.400 -0.017 0.000 1.114 84 E CB 1.101 30.784 29.700 -0.028 0.000 1.278 84 E HN 0.245 8.460 8.360 -0.242 0.000 0.412 85 Y N -0.466 119.909 120.300 0.124 0.000 2.944 85 Y HA -0.098 4.796 4.550 0.163 -0.247 0.340 85 Y C 0.411 176.362 175.900 0.085 0.000 1.275 85 Y CA 1.581 59.768 58.100 0.145 0.000 1.590 85 Y CB -0.200 38.391 38.460 0.218 0.000 1.218 85 Y HN -0.739 7.450 8.280 -0.153 0.000 0.576 86 I N 2.487 123.208 120.570 0.253 0.000 2.406 86 I HA 0.468 4.824 4.170 0.081 -0.137 0.290 86 I C -1.056 175.134 176.117 0.121 0.000 0.999 86 I CA -1.350 60.026 61.300 0.128 0.000 1.124 86 I CB 2.212 40.262 38.000 0.084 0.000 1.289 86 I HN -0.215 8.180 8.210 0.309 0.000 0.441 87 c N 4.818 123.411 118.600 -0.012 0.000 2.455 87 c HA 0.925 5.636 4.570 -0.007 -0.146 0.320 87 c C -1.235 172.796 174.090 -0.098 0.000 1.226 87 c CA -3.342 52.914 56.329 -0.122 0.000 1.569 87 c CB 2.011 44.241 42.510 -0.466 0.000 2.200 87 c HN 0.800 9.007 8.230 -0.037 0.000 0.491 88 I N 1.510 122.039 120.570 -0.068 0.000 2.686 88 I HA 0.748 5.043 4.170 -0.052 -0.157 0.295 88 I C -2.073 174.014 176.117 -0.049 0.000 1.114 88 I CA -1.057 60.218 61.300 -0.043 0.000 1.038 88 I CB 4.446 42.445 38.000 -0.002 0.000 1.238 88 I HN 0.842 9.027 8.210 -0.043 0.000 0.420 89 A N 3.768 126.558 122.820 -0.049 0.000 2.556 89 A HA 0.952 5.390 4.320 -0.036 -0.140 0.294 89 A C -2.671 174.896 177.584 -0.029 0.000 1.091 89 A CA -1.586 50.424 52.037 -0.046 0.000 0.704 89 A CB 4.486 23.442 19.000 -0.072 0.000 1.300 89 A HN 0.935 9.057 8.150 -0.046 0.000 0.406 90 E N -0.334 119.853 120.200 -0.022 0.000 2.375 90 E HA 0.806 5.304 4.350 -0.012 -0.155 0.280 90 E C -2.270 174.324 176.600 -0.010 0.000 0.972 90 E CA -1.033 55.360 56.400 -0.012 0.000 0.782 90 E CB 4.249 33.947 29.700 -0.005 0.000 1.229 90 E HN 0.770 9.115 8.360 -0.024 0.000 0.439 91 N N 5.267 123.965 118.700 -0.005 0.000 3.243 91 N HA 0.359 5.100 4.740 0.002 0.000 0.280 91 N C 0.783 176.298 175.510 0.009 0.000 1.545 91 N CA -1.237 51.814 53.050 0.001 0.000 0.854 91 N CB 2.305 40.790 38.487 -0.004 0.000 1.612 91 N HN 0.813 9.192 8.380 -0.002 0.000 0.577 92 K N -1.326 119.083 120.400 0.016 0.000 2.281 92 K HA -0.168 4.161 4.320 0.016 0.000 0.203 92 K C 0.124 176.736 176.600 0.021 0.000 1.046 92 K CA 2.428 58.726 56.287 0.019 0.000 0.938 92 K CB -1.044 31.470 32.500 0.024 0.000 0.737 92 K HN 0.426 8.686 8.250 0.017 0.000 0.458 93 A N -1.329 121.505 122.820 0.024 0.000 2.115 93 A HA 0.054 4.388 4.320 0.024 0.000 0.211 93 A C -0.564 177.031 177.584 0.018 0.000 1.169 93 A CA 0.103 52.155 52.037 0.026 0.000 0.787 93 A CB 1.748 20.772 19.000 0.039 0.000 0.858 93 A HN -0.150 8.258 8.150 0.025 -0.243 0.474 94 G N -2.411 106.396 108.800 0.012 0.000 2.348 94 G HA2 0.034 3.998 3.960 0.006 0.000 0.296 94 G HA3 0.034 3.998 3.960 0.007 0.000 0.296 94 G C -3.224 171.676 174.900 0.000 0.000 1.258 94 G CA 0.763 45.867 45.100 0.007 0.000 0.868 94 G HN -0.691 7.771 8.290 0.012 -0.165 0.488 95 E N -0.961 119.236 120.200 -0.004 0.000 2.372 95 E HA 0.616 5.107 4.350 -0.013 -0.149 0.279 95 E C -2.466 174.125 176.600 -0.015 0.000 0.946 95 E CA -1.122 55.272 56.400 -0.010 0.000 0.769 95 E CB 3.303 33.000 29.700 -0.006 0.000 1.230 95 E HN 0.043 8.402 8.360 -0.003 0.000 0.442 96 Q N 2.645 122.431 119.800 -0.023 0.000 2.630 96 Q HA 0.359 4.684 4.340 -0.025 0.000 0.295 96 Q C -2.722 173.254 176.000 -0.041 0.000 0.944 96 Q CA -0.970 54.814 55.803 -0.031 0.000 0.766 96 Q CB 4.640 33.355 28.738 -0.039 0.000 1.471 96 Q HN 0.967 9.122 8.270 -0.025 0.100 0.416 97 D N -2.382 117.990 120.400 -0.046 0.000 2.623 97 D HA 0.738 5.473 4.640 -0.071 -0.138 0.241 97 D C -2.351 173.910 176.300 -0.065 0.000 1.241 97 D CA -0.909 53.057 54.000 -0.055 0.000 0.788 97 D CB 3.736 44.516 40.800 -0.033 0.000 1.413 97 D HN 0.120 8.465 8.370 -0.042 0.000 0.429 98 A N -2.311 120.460 122.820 -0.081 0.000 2.568 98 A HA 0.456 4.743 4.320 -0.056 0.000 0.291 98 A C -2.634 174.913 177.584 -0.063 0.000 1.159 98 A CA 0.077 52.066 52.037 -0.081 0.000 0.679 98 A CB 3.153 22.083 19.000 -0.117 0.000 1.285 98 A HN 0.730 8.722 8.150 -0.089 0.105 0.428 99 T N -0.185 114.345 114.554 -0.040 0.000 2.956 99 T HA 0.870 5.435 4.350 0.034 -0.195 0.312 99 T C -1.278 173.445 174.700 0.038 0.000 1.151 99 T CA -0.036 62.071 62.100 0.012 0.000 1.024 99 T CB 2.328 71.206 68.868 0.017 0.000 1.140 99 T HN -0.035 8.177 8.240 -0.045 0.000 0.473 100 I N 1.742 122.386 120.570 0.122 0.000 2.994 100 I HA 0.323 4.709 4.170 0.128 -0.140 0.306 100 I C -1.844 174.447 176.117 0.290 0.000 1.195 100 I CA -1.512 59.899 61.300 0.186 0.000 1.001 100 I CB 4.647 42.757 38.000 0.182 0.000 1.244 100 I HN 0.406 8.717 8.210 0.169 0.000 0.437 101 H N 2.496 121.645 119.070 0.132 0.000 2.747 101 H HA 0.485 5.195 4.556 0.008 -0.149 0.371 101 H C -2.210 173.176 175.328 0.098 0.000 1.161 101 H CA -1.373 54.717 56.048 0.070 0.000 1.167 101 H CB 4.379 34.158 29.762 0.029 0.000 1.732 101 H HN 0.174 8.608 8.280 0.257 0.000 0.544 102 L N 3.717 124.686 121.223 -0.423 0.000 2.404 102 L HA 0.552 4.941 4.340 -0.224 -0.184 0.272 102 L C -2.105 174.442 176.870 -0.538 0.000 0.980 102 L CA -0.591 54.044 54.840 -0.342 0.000 0.836 102 L CB 3.353 45.374 42.059 -0.063 0.000 1.238 102 L HN 0.542 8.537 8.230 -0.391 0.000 0.408 103 K N 8.266 128.419 120.400 -0.411 0.000 2.250 103 K HA 0.161 4.362 4.320 -0.198 0.000 0.280 103 K C -1.714 174.820 176.600 -0.110 0.000 1.098 103 K CA -0.882 55.285 56.287 -0.199 0.000 0.916 103 K CB 0.348 32.819 32.500 -0.049 0.000 1.209 103 K HN 0.412 8.467 8.250 -0.324 0.000 0.461 104 V N 4.976 124.819 119.914 -0.119 0.000 2.439 104 V HA 0.399 4.452 4.120 -0.419 -0.185 0.282 104 V C -0.169 175.882 176.094 -0.070 0.000 1.039 104 V CA -0.687 61.488 62.300 -0.209 0.000 0.913 104 V CB 0.813 32.540 31.823 -0.159 0.000 0.983 104 V HN 0.114 8.248 8.190 -0.093 0.000 0.460 105 F N 2.346 122.288 119.950 -0.014 0.000 2.532 105 F HA 0.525 5.048 4.527 -0.005 0.000 0.321 105 F C -1.040 174.758 175.800 -0.003 0.000 1.089 105 F CA -2.650 55.346 58.000 -0.007 0.000 0.926 105 F CB 2.043 41.039 39.000 -0.005 0.000 1.168 105 F HN 0.533 8.235 8.300 -0.997 0.000 0.459 106 A N 2.990 125.936 122.820 0.211 0.000 2.929 106 A HA 0.015 4.459 4.320 0.091 -0.069 0.279 106 A C -0.798 176.879 177.584 0.155 0.000 1.418 106 A CA -0.850 51.265 52.037 0.131 0.000 1.035 106 A CB -1.297 17.746 19.000 0.072 0.000 1.047 106 A HN 0.470 8.737 8.150 0.195 0.000 0.609 107 K N 0.000 120.559 120.400 0.266 0.000 2.780 107 K HA 0.000 4.459 4.320 0.232 0.000 0.191 107 K CA 0.000 56.394 56.287 0.178 0.000 0.838 107 K CB 0.000 32.568 32.500 0.114 0.000 1.064 107 K HN 0.000 8.442 8.250 0.469 0.090 0.543