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 2k5h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSSHHHHHH SSGRENLYFQ GHMAARITGE PSKKAVSDRL IGRKGVVMEA DATA SEQUENCE ISPQNSGLVK VDGETWRATS GTVLDVGEEV SVKAIEGVKL VVEKLEEQKG DATA SEQUENCE S 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 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 G N 0.493 109.294 108.800 0.001 0.000 1.745 2 G HA2 -0.049 3.906 3.960 -0.008 0.000 0.063 2 G HA3 -0.049 3.907 3.960 -0.007 0.000 0.063 2 G C -1.085 173.813 174.900 -0.002 0.000 1.838 2 G CA -0.277 44.820 45.100 -0.004 0.000 1.210 2 G HN 0.418 8.710 8.290 0.004 0.000 0.375 3 S N 0.718 116.420 115.700 0.003 0.000 3.030 3 S HA -0.198 4.288 4.470 0.027 0.000 0.855 3 S C -1.595 173.002 174.600 -0.006 0.000 0.973 3 S CA 0.038 58.248 58.200 0.016 0.000 1.342 3 S CB 0.359 63.578 63.200 0.031 0.000 0.961 3 S HN 0.055 8.366 8.310 0.002 0.000 0.275 4 S N 2.727 118.430 115.700 0.004 0.000 2.677 4 S HA 0.289 4.684 4.470 -0.126 0.000 0.283 4 S C -0.140 174.492 174.600 0.055 0.000 1.159 4 S CA -0.299 57.877 58.200 -0.039 0.000 1.001 4 S CB 0.667 63.843 63.200 -0.041 0.000 1.032 4 S HN 0.061 8.391 8.310 0.033 0.000 0.487 5 H N 5.458 124.615 119.070 0.145 0.000 2.524 5 H HA 0.272 5.010 4.556 0.302 0.000 0.280 5 H C -0.563 174.937 175.328 0.287 0.000 1.018 5 H CA -1.242 54.941 56.048 0.225 0.000 1.165 5 H CB -0.273 29.575 29.762 0.143 0.000 1.411 5 H HN 0.227 8.248 8.280 -0.432 0.000 0.569 6 H N 2.930 122.081 119.070 0.135 0.000 3.015 6 H HA -0.142 4.564 4.556 0.250 0.000 0.268 6 H C -0.750 174.628 175.328 0.084 0.000 1.113 6 H CA 0.119 56.249 56.048 0.137 0.000 1.479 6 H CB -0.433 29.340 29.762 0.017 0.000 1.493 6 H HN -0.664 7.614 8.280 0.141 0.087 0.486 7 H N 7.625 126.722 119.070 0.046 0.000 2.792 7 H HA 0.311 4.983 4.556 0.194 0.000 0.298 7 H C -1.129 174.265 175.328 0.109 0.000 1.042 7 H CA -0.282 55.835 56.048 0.115 0.000 1.300 7 H CB 0.236 30.047 29.762 0.082 0.000 1.431 7 H HN 0.462 8.800 8.280 0.098 0.000 0.496 8 H N 3.786 122.926 119.070 0.117 0.000 3.255 8 H HA 0.160 4.738 4.556 0.036 0.000 0.256 8 H C -0.656 174.667 175.328 -0.010 0.000 1.049 8 H CA -0.322 55.743 56.048 0.027 0.000 1.202 8 H CB 1.743 31.503 29.762 -0.004 0.000 1.497 8 H HN 0.345 8.807 8.280 0.302 0.000 0.503 9 H N -0.314 118.801 119.070 0.076 0.000 2.505 9 H HA 0.154 4.700 4.556 -0.016 0.000 0.351 9 H C -0.445 174.907 175.328 0.040 0.000 1.151 9 H CA -0.528 55.524 56.048 0.006 0.000 1.339 9 H CB 0.993 30.739 29.762 -0.025 0.000 1.483 9 H HN -0.153 8.260 8.280 0.221 0.000 0.558 10 H N -0.531 118.613 119.070 0.125 0.000 2.525 10 H HA 0.316 4.918 4.556 0.077 0.000 0.340 10 H C -0.815 174.561 175.328 0.080 0.000 1.168 10 H CA -0.739 55.353 56.048 0.074 0.000 1.247 10 H CB 1.371 31.147 29.762 0.024 0.000 1.568 10 H HN 0.132 8.452 8.280 0.067 0.000 0.536 11 S N 1.799 117.577 115.700 0.131 0.000 2.655 11 S HA 0.083 4.547 4.470 -0.009 0.000 0.265 11 S C -0.760 173.890 174.600 0.084 0.000 1.240 11 S CA -0.307 57.927 58.200 0.058 0.000 0.986 11 S CB 0.915 64.166 63.200 0.084 0.000 0.985 11 S HN -0.014 8.417 8.310 0.203 0.000 0.562 12 S N -1.163 114.562 115.700 0.043 0.000 3.918 12 S HA -0.315 4.178 4.470 0.039 0.000 0.653 12 S C -0.043 174.575 174.600 0.030 0.000 1.661 12 S CA 0.340 58.573 58.200 0.056 0.000 1.805 12 S CB 0.067 63.327 63.200 0.100 0.000 0.331 12 S HN 0.217 8.542 8.310 0.025 0.000 1.611 13 G N -0.548 108.281 108.800 0.049 0.000 2.132 13 G HA2 -0.339 3.655 3.960 0.056 0.000 0.234 13 G HA3 -0.339 3.648 3.960 0.044 0.000 0.234 13 G C -1.213 173.688 174.900 0.002 0.000 0.989 13 G CA 0.116 45.240 45.100 0.039 0.000 0.676 13 G HN 0.116 8.438 8.290 0.054 0.000 0.522 14 R N 0.354 120.854 120.500 0.001 0.000 2.468 14 R HA 0.247 4.580 4.340 -0.012 0.000 0.302 14 R C -1.548 174.756 176.300 0.006 0.000 1.041 14 R CA -0.373 55.724 56.100 -0.005 0.000 0.899 14 R CB 0.815 31.108 30.300 -0.011 0.000 1.167 14 R HN -0.091 8.147 8.270 0.012 0.039 0.483 15 E N 2.995 123.193 120.200 -0.003 0.000 2.222 15 E HA 0.196 4.550 4.350 0.008 0.000 0.267 15 E C -0.880 175.698 176.600 -0.037 0.000 0.884 15 E CA -0.343 56.053 56.400 -0.007 0.000 0.764 15 E CB 1.167 30.864 29.700 -0.005 0.000 1.169 15 E HN 0.255 8.609 8.360 -0.010 0.000 0.413 16 N N 3.264 121.931 118.700 -0.055 0.000 2.697 16 N HA 0.037 4.680 4.740 -0.162 0.000 0.271 16 N C -1.682 173.700 175.510 -0.214 0.000 1.149 16 N CA 0.636 53.587 53.050 -0.165 0.000 0.939 16 N CB 1.036 39.393 38.487 -0.216 0.000 1.534 16 N HN 0.115 8.485 8.380 -0.017 0.000 0.556 17 L N 5.266 126.371 121.223 -0.197 0.000 2.433 17 L HA 0.060 4.387 4.340 -0.022 0.000 0.284 17 L C -0.301 176.470 176.870 -0.165 0.000 1.120 17 L CA 0.478 55.251 54.840 -0.111 0.000 0.879 17 L CB -1.293 40.727 42.059 -0.066 0.000 1.232 17 L HN 0.201 8.323 8.230 -0.180 0.000 0.454 18 Y N 5.082 125.417 120.300 0.059 0.000 2.376 18 Y HA 0.093 4.679 4.550 0.059 0.000 0.325 18 Y C 0.349 176.356 175.900 0.179 0.000 1.199 18 Y CA -0.346 57.807 58.100 0.088 0.000 1.206 18 Y CB 1.212 39.722 38.460 0.084 0.000 1.229 18 Y HN -0.279 8.106 8.280 0.175 0.000 0.480 19 F N 2.319 122.367 119.950 0.162 0.000 2.130 19 F HA -0.290 4.242 4.527 0.010 0.000 0.425 19 F C -0.697 175.115 175.800 0.019 0.000 1.184 19 F CA 0.059 58.094 58.000 0.057 0.000 1.394 19 F CB 0.005 39.046 39.000 0.068 0.000 2.171 19 F HN 0.034 8.564 8.300 0.383 0.000 0.741 20 Q N 5.352 124.878 119.800 -0.458 0.000 1.993 20 Q HA -0.098 4.108 4.340 -0.225 0.000 0.202 20 Q C -0.115 175.522 176.000 -0.606 0.000 0.984 20 Q CA 1.011 56.569 55.803 -0.409 0.000 0.837 20 Q CB 0.398 28.946 28.738 -0.316 0.000 0.902 20 Q HN 0.299 8.335 8.270 -0.389 0.000 0.423 21 G N -0.899 107.257 108.800 -1.072 0.000 2.952 21 G HA2 -0.082 3.147 3.960 -1.218 0.000 0.431 21 G HA3 -0.082 3.656 3.960 -0.369 0.000 0.431 21 G C -2.249 172.492 174.900 -0.264 0.000 1.325 21 G CA -0.249 44.394 45.100 -0.763 0.000 1.146 21 G HN 0.056 7.583 8.290 -1.271 0.000 0.581 22 H N 1.543 120.482 119.070 -0.218 0.000 2.948 22 H HA 0.125 4.652 4.556 -0.049 0.000 0.315 22 H C -0.575 174.800 175.328 0.079 0.000 1.360 22 H CA -0.984 55.038 56.048 -0.044 0.000 1.125 22 H CB 1.158 30.890 29.762 -0.051 0.000 1.844 22 H HN -0.196 8.233 8.280 0.249 0.000 0.529 23 M N -2.620 116.949 119.600 -0.052 0.000 2.751 23 M HA -0.409 4.014 4.480 -0.096 0.000 0.199 23 M C -1.822 174.477 176.300 -0.001 0.000 0.550 23 M CA 0.473 55.709 55.300 -0.107 0.000 0.640 23 M CB -1.907 30.546 32.600 -0.246 0.000 2.351 23 M HN 0.552 8.845 8.290 0.006 0.000 0.613 24 A N -0.494 122.349 122.820 0.038 0.000 2.443 24 A HA 0.263 4.606 4.320 0.039 0.000 0.278 24 A C -1.407 176.196 177.584 0.032 0.000 1.252 24 A CA -0.617 51.448 52.037 0.048 0.000 0.816 24 A CB 1.648 20.698 19.000 0.083 0.000 1.369 24 A HN -0.416 7.734 8.150 0.045 0.027 0.446 25 A N -0.549 122.289 122.820 0.030 0.000 2.362 25 A HA 0.184 4.514 4.320 0.017 0.000 0.276 25 A C -0.380 177.217 177.584 0.022 0.000 1.153 25 A CA -0.499 51.551 52.037 0.021 0.000 0.813 25 A CB 0.377 19.388 19.000 0.018 0.000 1.081 25 A HN 0.099 8.270 8.150 0.035 0.000 0.507 26 R N 3.990 124.500 120.500 0.017 0.000 2.399 26 R HA -0.069 4.280 4.340 0.016 0.000 0.324 26 R C -0.559 175.749 176.300 0.013 0.000 1.030 26 R CA 0.039 56.148 56.100 0.015 0.000 0.984 26 R CB 0.268 30.574 30.300 0.011 0.000 0.961 26 R HN 0.262 8.541 8.270 0.015 0.000 0.433 27 I N 8.913 129.491 120.570 0.014 0.000 2.307 27 I HA 0.139 4.316 4.170 0.012 0.000 0.287 27 I C 0.173 176.297 176.117 0.011 0.000 1.054 27 I CA -0.223 61.085 61.300 0.013 0.000 1.218 27 I CB -0.245 37.764 38.000 0.016 0.000 1.398 27 I HN 0.468 8.687 8.210 0.015 0.000 0.475 28 T N 6.619 121.179 114.554 0.010 0.000 13.097 28 T HA -0.446 3.909 4.350 0.009 0.000 0.418 28 T C -0.067 174.638 174.700 0.009 0.000 1.446 28 T CA 1.887 63.993 62.100 0.010 0.000 2.371 28 T CB -0.419 68.455 68.868 0.010 0.000 2.810 28 T HN 0.817 9.062 8.240 0.009 0.000 0.655 29 G N 3.386 112.190 108.800 0.008 0.000 2.940 29 G HA2 -0.390 3.572 3.960 0.003 0.000 0.273 29 G HA3 -0.390 3.573 3.960 0.006 0.000 0.273 29 G C -0.988 173.915 174.900 0.005 0.000 1.030 29 G CA -0.243 44.861 45.100 0.005 0.000 1.066 29 G HN -0.176 8.043 8.290 0.008 0.076 0.466 30 E N -0.341 119.861 120.200 0.003 0.000 3.783 30 E HA -0.275 4.075 4.350 0.000 0.000 0.154 30 E C -2.227 174.377 176.600 0.008 0.000 1.748 30 E CA -0.313 56.089 56.400 0.003 0.000 0.854 30 E CB -0.531 29.171 29.700 0.002 0.000 1.075 30 E HN 0.263 8.623 8.360 0.000 0.000 0.360 31 P HA 0.054 4.483 4.420 0.014 0.000 0.249 31 P C -1.169 176.138 177.300 0.012 0.000 1.737 31 P CA -0.048 63.059 63.100 0.012 0.000 1.128 31 P CB -0.652 31.055 31.700 0.011 0.000 1.942 32 S N 2.326 118.035 115.700 0.015 0.000 2.647 32 S HA 0.231 4.707 4.470 0.010 0.000 0.284 32 S C -0.261 174.351 174.600 0.019 0.000 1.134 32 S CA -1.105 57.103 58.200 0.014 0.000 1.027 32 S CB 1.007 64.214 63.200 0.012 0.000 1.180 32 S HN -0.136 8.162 8.310 0.016 0.022 0.521 33 K N -1.202 119.208 120.400 0.018 0.000 2.109 33 K HA 0.124 4.459 4.320 0.025 0.000 0.243 33 K C -0.747 175.871 176.600 0.030 0.000 1.006 33 K CA -0.238 56.062 56.287 0.021 0.000 0.917 33 K CB 0.299 32.806 32.500 0.012 0.000 1.081 33 K HN -0.049 8.209 8.250 0.013 0.000 0.468 34 K N -2.850 117.573 120.400 0.039 0.000 3.281 34 K HA -0.321 4.033 4.320 0.058 0.000 0.295 34 K C -1.426 175.238 176.600 0.107 0.000 1.233 34 K CA -0.033 56.287 56.287 0.055 0.000 0.866 34 K CB -1.201 31.310 32.500 0.018 0.000 1.265 34 K HN 0.377 8.649 8.250 0.036 0.000 0.482 35 A N -1.455 121.421 122.820 0.094 0.000 2.450 35 A HA 0.029 4.408 4.320 0.099 0.000 0.255 35 A C 0.569 178.236 177.584 0.138 0.000 1.096 35 A CA 0.079 52.175 52.037 0.099 0.000 0.778 35 A CB 0.689 19.725 19.000 0.059 0.000 1.031 35 A HN -0.174 7.978 8.150 0.070 0.040 0.494 36 V N 4.964 124.961 119.914 0.138 0.000 2.557 36 V HA -0.210 4.032 4.120 0.203 0.000 0.301 36 V C -0.594 175.503 176.094 0.006 0.000 1.026 36 V CA 0.364 62.710 62.300 0.077 0.000 1.137 36 V CB 0.811 32.600 31.823 -0.057 0.000 0.917 36 V HN 0.054 8.316 8.190 0.121 0.000 0.484 37 S N 8.331 124.031 115.700 -0.001 0.000 2.452 37 S HA 0.181 4.650 4.470 -0.003 0.000 0.284 37 S C 0.282 174.834 174.600 -0.079 0.000 1.171 37 S CA -0.501 57.691 58.200 -0.014 0.000 1.064 37 S CB 0.802 64.022 63.200 0.033 0.000 0.967 37 S HN 0.163 8.495 8.310 0.036 0.000 0.484 38 D N 5.697 126.059 120.400 -0.063 0.000 2.355 38 D HA -0.063 4.508 4.640 -0.115 0.000 0.218 38 D C 0.888 177.151 176.300 -0.061 0.000 1.004 38 D CA 1.981 55.934 54.000 -0.077 0.000 0.880 38 D CB 0.112 40.879 40.800 -0.056 0.000 0.911 38 D HN 0.798 9.145 8.370 -0.039 0.000 0.528 39 R N -2.444 118.031 120.500 -0.040 0.000 2.237 39 R HA -0.180 4.145 4.340 -0.025 0.000 0.219 39 R C 0.503 176.785 176.300 -0.031 0.000 1.080 39 R CA 2.032 58.117 56.100 -0.026 0.000 0.995 39 R CB -0.878 29.417 30.300 -0.008 0.000 0.875 39 R HN 0.008 8.197 8.270 -0.032 0.062 0.462 40 L N -6.109 115.083 121.223 -0.053 0.000 2.607 40 L HA 0.284 4.606 4.340 -0.029 0.000 0.228 40 L C -0.776 176.045 176.870 -0.082 0.000 1.123 40 L CA -0.451 54.356 54.840 -0.056 0.000 0.890 40 L CB 0.147 42.173 42.059 -0.054 0.000 1.103 40 L HN -0.843 7.294 8.230 -0.071 0.050 0.468 41 I N 0.394 120.910 120.570 -0.090 0.000 2.396 41 I HA -0.226 3.881 4.170 -0.106 0.000 0.289 41 I C 0.659 176.742 176.117 -0.057 0.000 1.056 41 I CA -0.424 60.822 61.300 -0.089 0.000 1.365 41 I CB -2.072 35.872 38.000 -0.094 0.000 1.407 41 I HN -0.492 7.480 8.210 -0.083 0.187 0.509 42 G N 7.126 115.896 108.800 -0.050 0.000 2.168 42 G HA2 -0.279 3.711 3.960 -0.031 0.000 0.197 42 G HA3 -0.279 3.663 3.960 -0.030 0.000 0.197 42 G C -0.727 174.158 174.900 -0.025 0.000 0.997 42 G CA -0.276 44.804 45.100 -0.033 0.000 0.658 42 G HN 0.328 8.583 8.290 -0.058 0.000 0.513 43 R N -0.989 119.495 120.500 -0.027 0.000 2.875 43 R HA 0.276 4.609 4.340 -0.011 0.000 0.251 43 R C -1.362 174.932 176.300 -0.011 0.000 1.123 43 R CA -1.812 54.279 56.100 -0.015 0.000 1.064 43 R CB 2.902 33.195 30.300 -0.011 0.000 1.205 43 R HN -0.621 7.580 8.270 -0.038 0.047 0.503 44 K N 0.314 120.714 120.400 -0.001 0.000 2.185 44 K HA 0.332 4.815 4.320 0.001 -0.162 0.271 44 K C -0.331 176.277 176.600 0.013 0.000 1.013 44 K CA -0.090 56.200 56.287 0.004 0.000 0.943 44 K CB 1.429 33.933 32.500 0.007 0.000 0.998 44 K HN 0.162 8.412 8.250 0.001 0.000 0.468 45 G N 1.790 110.601 108.800 0.018 0.000 2.680 45 G HA2 0.678 4.663 3.960 0.041 0.000 0.290 45 G HA3 0.678 4.662 3.960 0.040 0.000 0.290 45 G C -3.224 171.695 174.900 0.032 0.000 1.355 45 G CA -1.240 43.880 45.100 0.033 0.000 0.903 45 G HN 0.646 8.829 8.290 0.013 0.115 0.474 46 V N -0.197 119.741 119.914 0.040 0.000 2.628 46 V HA 0.885 5.190 4.120 0.025 -0.170 0.306 46 V C -1.518 174.598 176.094 0.036 0.000 1.045 46 V CA -3.471 58.848 62.300 0.032 0.000 0.905 46 V CB 3.306 35.145 31.823 0.027 0.000 0.997 46 V HN -0.396 7.825 8.190 0.051 0.000 0.436 47 V N 7.981 127.912 119.914 0.028 0.000 2.432 47 V HA -0.003 4.138 4.120 0.036 0.000 0.271 47 V C -0.202 175.906 176.094 0.023 0.000 1.046 47 V CA 0.636 62.953 62.300 0.028 0.000 0.945 47 V CB 0.117 31.953 31.823 0.022 0.000 0.992 47 V HN 0.718 8.921 8.190 0.023 0.000 0.471 48 M N 7.459 127.074 119.600 0.025 0.000 2.567 48 M HA 0.168 4.657 4.480 0.014 0.000 0.261 48 M C 0.161 176.469 176.300 0.014 0.000 1.180 48 M CA 0.426 55.736 55.300 0.017 0.000 1.143 48 M CB 0.651 33.260 32.600 0.015 0.000 1.319 48 M HN 0.715 8.921 8.290 0.032 0.103 0.490 49 E N -1.028 119.183 120.200 0.017 0.000 2.266 49 E HA 0.197 4.554 4.350 0.011 0.000 0.268 49 E C -1.418 175.192 176.600 0.016 0.000 0.879 49 E CA -1.742 54.666 56.400 0.014 0.000 0.762 49 E CB 3.117 32.825 29.700 0.013 0.000 1.199 49 E HN -0.399 7.975 8.360 0.023 0.000 0.422 50 A N 5.551 128.378 122.820 0.013 0.000 2.567 50 A HA -0.001 4.492 4.320 0.013 -0.165 0.240 50 A C -0.657 176.936 177.584 0.014 0.000 1.053 50 A CA 0.851 52.896 52.037 0.012 0.000 0.755 50 A CB 0.334 19.340 19.000 0.009 0.000 0.978 50 A HN 0.410 8.566 8.150 0.010 0.000 0.507 51 I N 3.306 123.885 120.570 0.015 0.000 2.377 51 I HA 0.153 4.334 4.170 0.018 0.000 0.293 51 I C -0.760 175.365 176.117 0.013 0.000 0.987 51 I CA -0.419 60.891 61.300 0.016 0.000 1.185 51 I CB 1.328 39.339 38.000 0.019 0.000 1.341 51 I HN 0.434 8.543 8.210 0.014 0.109 0.455 52 S N 5.688 121.396 115.700 0.012 0.000 2.671 52 S HA 0.665 5.140 4.470 0.009 0.000 0.299 52 S C -1.676 172.930 174.600 0.010 0.000 1.116 52 S CA -3.142 55.064 58.200 0.010 0.000 0.912 52 S CB 1.501 64.706 63.200 0.009 0.000 1.130 52 S HN 0.106 8.425 8.310 0.014 0.000 0.501 53 P HA 0.302 4.860 4.420 0.008 -0.133 0.236 53 P C -0.256 177.049 177.300 0.007 0.000 1.177 53 P CA 1.181 64.286 63.100 0.007 0.000 0.773 53 P CB 0.545 32.248 31.700 0.005 0.000 0.878 54 Q N -4.155 115.649 119.800 0.008 0.000 2.297 54 Q HA -0.031 4.313 4.340 0.007 0.000 0.203 54 Q C -0.349 175.656 176.000 0.009 0.000 0.931 54 Q CA 0.439 56.246 55.803 0.007 0.000 0.885 54 Q CB 1.047 29.789 28.738 0.006 0.000 0.991 54 Q HN 0.058 8.283 8.270 0.008 0.050 0.498 55 N N -1.024 117.682 118.700 0.010 0.000 2.454 55 N HA 0.123 4.871 4.740 0.013 0.000 0.291 55 N C -1.958 173.561 175.510 0.016 0.000 1.079 55 N CA -0.164 52.893 53.050 0.013 0.000 0.893 55 N CB 2.368 40.862 38.487 0.011 0.000 1.512 55 N HN -0.592 7.794 8.380 0.010 0.000 0.497 56 S N 2.933 118.646 115.700 0.020 0.000 2.579 56 S HA -0.090 4.446 4.470 0.024 -0.051 0.275 56 S C -0.436 174.181 174.600 0.028 0.000 1.345 56 S CA 1.164 59.379 58.200 0.026 0.000 1.031 56 S CB 0.833 64.053 63.200 0.034 0.000 0.892 56 S HN 0.323 8.645 8.310 0.020 0.000 0.529 57 G N 0.234 109.053 108.800 0.032 0.000 2.828 57 G HA2 0.569 4.544 3.960 0.025 0.000 0.244 57 G HA3 0.569 4.620 3.960 0.028 -0.074 0.244 57 G C -2.538 172.388 174.900 0.044 0.000 1.365 57 G CA -1.580 43.539 45.100 0.031 0.000 1.041 57 G HN 0.680 8.990 8.290 0.034 0.000 0.560 58 L N -1.047 120.201 121.223 0.041 0.000 2.349 58 L HA 0.822 5.411 4.340 0.070 -0.207 0.278 58 L C -0.756 176.149 176.870 0.059 0.000 0.996 58 L CA -1.190 53.680 54.840 0.050 0.000 0.825 58 L CB 2.550 44.624 42.059 0.025 0.000 1.243 58 L HN -0.516 7.733 8.230 0.032 0.000 0.412 59 V N -2.553 117.417 119.914 0.094 0.000 2.715 59 V HA 0.874 5.171 4.120 0.067 -0.136 0.310 59 V C -2.113 174.058 176.094 0.129 0.000 1.054 59 V CA -3.298 59.061 62.300 0.098 0.000 0.928 59 V CB 3.359 35.240 31.823 0.098 0.000 1.007 59 V HN 1.046 9.314 8.190 0.130 0.000 0.437 60 K N 5.036 125.495 120.400 0.099 0.000 2.299 60 K HA 0.549 5.142 4.320 0.110 -0.207 0.268 60 K C -0.750 175.932 176.600 0.136 0.000 1.075 60 K CA -1.300 55.049 56.287 0.103 0.000 0.936 60 K CB 0.951 33.482 32.500 0.052 0.000 1.228 60 K HN 0.543 8.837 8.250 0.074 0.000 0.454 61 V N 8.405 128.463 119.914 0.240 0.000 2.364 61 V HA 0.070 4.263 4.120 0.123 0.000 0.272 61 V C -0.488 175.720 176.094 0.191 0.000 1.036 61 V CA 0.189 62.613 62.300 0.206 0.000 0.880 61 V CB 0.452 32.398 31.823 0.206 0.000 0.991 61 V HN 0.379 8.791 8.190 0.371 0.000 0.460 62 D N 7.182 127.648 120.400 0.110 0.000 4.473 62 D HA -0.430 4.247 4.640 0.061 0.000 0.201 62 D C 0.168 176.512 176.300 0.074 0.000 0.853 62 D CA 2.803 56.855 54.000 0.086 0.000 1.930 62 D CB -0.715 40.145 40.800 0.100 0.000 1.102 62 D HN 0.692 9.112 8.370 0.084 0.000 0.417 63 G N -2.644 106.207 108.800 0.083 0.000 4.000 63 G HA2 0.180 4.160 3.960 0.033 0.000 0.260 63 G HA3 0.180 4.158 3.960 0.030 0.000 0.260 63 G C -1.044 173.863 174.900 0.012 0.000 1.047 63 G CA 0.043 45.168 45.100 0.041 0.000 0.860 63 G HN -0.294 8.059 8.290 0.122 0.010 0.464 64 E N 1.377 121.600 120.200 0.038 0.000 2.191 64 E HA 0.377 4.616 4.350 -0.186 0.000 0.274 64 E C -1.198 175.283 176.600 -0.199 0.000 0.948 64 E CA -2.283 54.030 56.400 -0.144 0.000 0.802 64 E CB 1.994 31.573 29.700 -0.202 0.000 1.137 64 E HN -0.089 8.255 8.360 0.143 0.102 0.397 65 T N 5.212 119.571 114.554 -0.325 0.000 2.728 65 T HA 0.294 4.800 4.350 -0.049 -0.186 0.296 65 T C -0.835 173.662 174.700 -0.339 0.000 0.940 65 T CA 0.689 62.665 62.100 -0.207 0.000 1.013 65 T CB 0.057 68.843 68.868 -0.136 0.000 0.912 65 T HN 0.412 8.442 8.240 -0.351 0.000 0.484 66 W N 5.512 126.812 121.300 -0.000 0.000 2.639 66 W HA 0.215 4.875 4.660 -0.000 0.000 0.347 66 W C -0.972 175.547 176.519 -0.000 0.000 1.067 66 W CA -1.245 56.100 57.345 -0.000 0.000 1.218 66 W CB 2.372 31.831 29.460 -0.000 0.000 1.393 66 W HN 0.947 9.259 8.180 0.221 0.000 0.557 67 R N 0.763 121.422 120.500 0.266 0.000 2.389 67 R HA 0.628 5.267 4.340 0.112 -0.232 0.295 67 R C -0.418 175.967 176.300 0.143 0.000 1.075 67 R CA -0.305 55.888 56.100 0.155 0.000 1.005 67 R CB 0.095 30.464 30.300 0.115 0.000 0.987 67 R HN 0.819 9.278 8.270 0.315 0.000 0.452 68 A N 5.136 128.012 122.820 0.094 0.000 2.414 68 A HA 0.921 5.443 4.320 0.055 -0.169 0.306 68 A C -1.932 175.676 177.584 0.040 0.000 1.054 68 A CA -1.438 50.637 52.037 0.063 0.000 0.724 68 A CB 3.953 22.989 19.000 0.061 0.000 1.267 68 A HN 0.942 9.027 8.150 0.081 0.113 0.418 69 T N 3.075 117.644 114.554 0.025 0.000 2.932 69 T HA 0.443 4.805 4.350 0.020 0.000 0.289 69 T C -0.885 173.821 174.700 0.011 0.000 1.039 69 T CA -0.984 61.127 62.100 0.018 0.000 1.024 69 T CB 2.980 71.857 68.868 0.015 0.000 1.090 69 T HN 0.845 9.097 8.240 0.020 0.000 0.496 70 S N 0.080 115.785 115.700 0.009 0.000 2.615 70 S HA 0.387 4.859 4.470 0.003 0.000 0.269 70 S C -0.978 173.625 174.600 0.005 0.000 1.161 70 S CA -1.716 56.488 58.200 0.006 0.000 0.817 70 S CB 1.780 64.984 63.200 0.007 0.000 1.131 70 S HN 0.270 8.586 8.310 0.010 0.000 0.467 71 G N -0.096 108.706 108.800 0.003 0.000 2.777 71 G HA2 0.218 4.180 3.960 0.003 0.000 0.211 71 G HA3 0.218 4.179 3.960 0.001 0.000 0.211 71 G C -0.341 174.561 174.900 0.003 0.000 1.149 71 G CA 0.435 45.536 45.100 0.003 0.000 0.785 71 G HN 0.690 8.981 8.290 0.002 0.000 0.536 72 T N 1.056 115.612 114.554 0.004 0.000 2.940 72 T HA 0.169 4.521 4.350 0.004 0.000 0.288 72 T C -1.385 173.318 174.700 0.006 0.000 1.045 72 T CA -1.501 60.601 62.100 0.004 0.000 1.018 72 T CB 3.267 72.137 68.868 0.003 0.000 1.151 72 T HN -0.783 7.411 8.240 0.004 0.048 0.529 73 V N 2.321 122.238 119.914 0.005 0.000 2.408 73 V HA 0.016 4.348 4.120 0.007 -0.208 0.267 73 V C -0.614 175.484 176.094 0.007 0.000 1.047 73 V CA -0.434 61.870 62.300 0.006 0.000 0.937 73 V CB 0.363 32.190 31.823 0.006 0.000 0.999 73 V HN 0.066 8.259 8.190 0.005 0.000 0.472 74 L N 8.316 129.545 121.223 0.009 0.000 2.322 74 L HA 0.334 4.679 4.340 0.008 0.000 0.281 74 L C -1.138 175.738 176.870 0.010 0.000 1.014 74 L CA -1.258 53.588 54.840 0.010 0.000 0.815 74 L CB 1.704 43.770 42.059 0.012 0.000 1.247 74 L HN 0.727 8.852 8.230 0.010 0.111 0.421 75 D N 2.718 123.124 120.400 0.009 0.000 2.437 75 D HA 0.087 4.732 4.640 0.009 0.000 0.259 75 D C -0.246 176.060 176.300 0.010 0.000 1.118 75 D CA -1.561 52.445 54.000 0.009 0.000 1.017 75 D CB 2.506 43.310 40.800 0.007 0.000 1.120 75 D HN 0.146 8.521 8.370 0.008 0.000 0.541 76 V N -0.423 119.496 119.914 0.009 0.000 2.686 76 V HA -0.441 3.811 4.120 0.013 -0.125 0.295 76 V C 1.110 177.210 176.094 0.010 0.000 1.055 76 V CA 1.805 64.111 62.300 0.010 0.000 1.050 76 V CB 0.187 32.016 31.823 0.009 0.000 0.984 76 V HN 0.147 8.341 8.190 0.008 0.000 0.482 77 G N 5.598 114.405 108.800 0.011 0.000 2.194 77 G HA2 -0.381 3.586 3.960 0.011 0.000 0.236 77 G HA3 -0.381 3.584 3.960 0.008 0.000 0.236 77 G C -0.298 174.609 174.900 0.011 0.000 0.987 77 G CA -0.281 44.825 45.100 0.010 0.000 0.635 77 G HN 0.868 9.057 8.290 0.013 0.108 0.520 78 E N 0.714 120.921 120.200 0.011 0.000 2.369 78 E HA 0.074 4.429 4.350 0.009 0.000 0.255 78 E C -1.383 175.225 176.600 0.013 0.000 1.172 78 E CA -0.912 55.495 56.400 0.011 0.000 0.932 78 E CB 1.031 30.737 29.700 0.010 0.000 1.040 78 E HN -0.684 7.606 8.360 0.012 0.076 0.454 79 E N -0.396 119.811 120.200 0.011 0.000 2.176 79 E HA 0.801 5.322 4.350 0.015 -0.162 0.267 79 E C -0.673 175.933 176.600 0.010 0.000 0.893 79 E CA -1.213 55.194 56.400 0.012 0.000 0.761 79 E CB 2.119 31.825 29.700 0.009 0.000 1.133 79 E HN 0.328 8.694 8.360 0.009 0.000 0.409 80 V N -0.716 119.205 119.914 0.012 0.000 2.960 80 V HA 0.794 5.019 4.120 0.005 -0.102 0.315 80 V C -1.684 174.412 176.094 0.003 0.000 1.087 80 V CA -3.101 59.204 62.300 0.008 0.000 0.982 80 V CB 3.370 35.199 31.823 0.011 0.000 1.039 80 V HN 1.158 9.239 8.190 0.015 0.118 0.437 81 S N 2.117 117.816 115.700 -0.003 0.000 2.437 81 S HA 0.467 5.086 4.470 -0.009 -0.154 0.305 81 S C -0.215 174.375 174.600 -0.018 0.000 1.109 81 S CA -0.902 57.292 58.200 -0.009 0.000 1.099 81 S CB 1.320 64.514 63.200 -0.010 0.000 1.004 81 S HN 0.712 9.020 8.310 -0.002 0.000 0.475 82 V N 7.671 127.567 119.914 -0.029 0.000 2.387 82 V HA -0.215 3.996 4.120 -0.042 -0.116 0.260 82 V C -0.489 175.575 176.094 -0.050 0.000 1.054 82 V CA 0.973 63.244 62.300 -0.048 0.000 0.967 82 V CB -0.796 30.980 31.823 -0.079 0.000 1.036 82 V HN 0.261 8.434 8.190 -0.027 0.000 0.481 83 K N 9.149 129.523 120.400 -0.043 0.000 2.128 83 K HA -0.080 4.219 4.320 -0.035 0.000 0.202 83 K C -0.489 176.083 176.600 -0.047 0.000 1.050 83 K CA 1.677 57.941 56.287 -0.038 0.000 0.966 83 K CB 1.111 33.595 32.500 -0.027 0.000 0.759 83 K HN 0.810 9.036 8.250 -0.039 0.000 0.454 84 A N -2.540 120.247 122.820 -0.055 0.000 2.557 84 A HA 0.348 4.629 4.320 -0.066 0.000 0.292 84 A C -2.530 175.008 177.584 -0.077 0.000 1.139 84 A CA -0.607 51.394 52.037 -0.060 0.000 0.665 84 A CB 2.546 21.520 19.000 -0.042 0.000 1.285 84 A HN -0.629 7.488 8.150 -0.055 0.000 0.433 85 I N -1.737 118.787 120.570 -0.076 0.000 2.418 85 I HA 0.331 4.445 4.170 -0.094 0.000 0.287 85 I C -0.104 175.983 176.117 -0.049 0.000 1.008 85 I CA -0.646 60.604 61.300 -0.084 0.000 1.104 85 I CB 1.697 39.630 38.000 -0.112 0.000 1.264 85 I HN 0.328 8.499 8.210 -0.065 0.000 0.438 86 E N 5.894 126.073 120.200 -0.034 0.000 2.463 86 E HA 0.093 4.433 4.350 -0.018 0.000 0.193 86 E C -0.071 176.524 176.600 -0.007 0.000 1.041 86 E CA -0.361 56.029 56.400 -0.017 0.000 0.879 86 E CB 0.502 30.197 29.700 -0.009 0.000 0.997 86 E HN 0.457 8.795 8.360 -0.036 0.000 0.478 87 G N 0.450 109.244 108.800 -0.009 0.000 1.812 87 G HA2 -0.194 3.767 3.960 0.002 0.000 0.053 87 G HA3 -0.194 3.773 3.960 0.012 0.000 0.053 87 G C -1.085 173.829 174.900 0.023 0.000 0.844 87 G CA 0.036 45.139 45.100 0.006 0.000 1.151 87 G HN -0.427 7.770 8.290 -0.025 0.078 0.362 88 V N -1.335 118.607 119.914 0.047 0.000 3.647 88 V HA 0.257 4.446 4.120 0.116 0.000 0.279 88 V C -0.875 175.289 176.094 0.116 0.000 1.314 88 V CA -0.220 62.135 62.300 0.092 0.000 1.125 88 V CB 0.609 32.483 31.823 0.086 0.000 0.907 88 V HN 0.188 8.402 8.190 0.039 0.000 0.434 89 K N -1.759 118.681 120.400 0.066 0.000 2.340 89 K HA 0.449 4.966 4.320 0.116 -0.127 0.244 89 K C -1.469 175.138 176.600 0.011 0.000 0.973 89 K CA -1.919 54.407 56.287 0.065 0.000 0.828 89 K CB 3.110 35.638 32.500 0.047 0.000 1.226 89 K HN -0.817 7.382 8.250 0.038 0.075 0.437 90 L N -0.363 120.863 121.223 0.005 0.000 2.331 90 L HA 0.380 4.669 4.340 -0.085 0.000 0.275 90 L C -1.025 175.830 176.870 -0.026 0.000 1.022 90 L CA -1.266 53.543 54.840 -0.052 0.000 0.812 90 L CB 2.648 44.650 42.059 -0.094 0.000 1.257 90 L HN 0.803 8.950 8.230 0.049 0.113 0.435 91 V N 2.573 122.463 119.914 -0.039 0.000 2.334 91 V HA 0.160 4.273 4.120 -0.013 0.000 0.267 91 V C -0.913 175.166 176.094 -0.025 0.000 1.040 91 V CA -0.168 62.117 62.300 -0.025 0.000 0.866 91 V CB -0.343 31.465 31.823 -0.026 0.000 1.019 91 V HN 0.811 8.856 8.190 -0.059 0.110 0.468 92 V N 2.311 122.217 119.914 -0.013 0.000 2.914 92 V HA 1.031 5.317 4.120 -0.017 -0.176 0.314 92 V C -1.881 174.210 176.094 -0.004 0.000 1.084 92 V CA -3.798 58.496 62.300 -0.010 0.000 0.963 92 V CB 3.646 35.468 31.823 -0.002 0.000 1.025 92 V HN 0.358 8.545 8.190 -0.005 0.000 0.432 93 E N -0.031 120.167 120.200 -0.004 0.000 2.393 93 E HA 0.496 4.846 4.350 0.001 0.000 0.273 93 E C -1.456 175.144 176.600 0.000 0.000 0.918 93 E CA -2.004 54.395 56.400 -0.001 0.000 0.773 93 E CB 4.975 34.673 29.700 -0.003 0.000 1.275 93 E HN -0.120 8.236 8.360 -0.007 0.000 0.451 94 K N 2.661 123.063 120.400 0.002 0.000 2.218 94 K HA 0.048 4.495 4.320 0.005 -0.125 0.276 94 K C -0.079 176.522 176.600 0.002 0.000 1.022 94 K CA -0.182 56.107 56.287 0.004 0.000 0.946 94 K CB 0.976 33.479 32.500 0.005 0.000 1.000 94 K HN 0.448 8.699 8.250 0.002 0.000 0.468 95 L N 5.565 126.789 121.223 0.003 0.000 2.506 95 L HA -0.146 4.194 4.340 0.001 0.000 0.281 95 L C -0.752 176.119 176.870 0.002 0.000 1.228 95 L CA 1.055 55.897 54.840 0.002 0.000 0.850 95 L CB 0.654 42.714 42.059 0.003 0.000 1.110 95 L HN 0.274 8.398 8.230 0.004 0.109 0.496 96 E N 1.511 121.712 120.200 0.001 0.000 2.216 96 E HA 0.157 4.508 4.350 0.002 0.000 0.279 96 E C -0.957 175.644 176.600 0.001 0.000 0.997 96 E CA -0.925 55.476 56.400 0.001 0.000 0.817 96 E CB 0.436 30.136 29.700 0.000 0.000 1.096 96 E HN -0.021 8.340 8.360 0.001 0.000 0.393 97 E N 2.890 123.091 120.200 0.002 0.000 2.359 97 E HA 0.031 4.382 4.350 0.002 0.000 0.255 97 E C -0.897 175.703 176.600 0.001 0.000 1.191 97 E CA -0.575 55.826 56.400 0.002 0.000 0.952 97 E CB 0.680 30.381 29.700 0.002 0.000 1.152 97 E HN 0.207 8.568 8.360 0.002 0.000 0.496 98 Q N -0.398 119.402 119.800 0.001 0.000 2.263 98 Q HA 0.170 4.511 4.340 0.001 0.000 0.266 98 Q C -0.560 175.441 176.000 0.001 0.000 1.002 98 Q CA -0.770 55.033 55.803 0.001 0.000 0.790 98 Q CB 1.043 29.782 28.738 0.001 0.000 1.272 98 Q HN 0.187 8.458 8.270 0.002 0.000 0.435 99 K N 4.747 125.147 120.400 0.001 0.000 2.184 99 K HA 0.162 4.483 4.320 0.001 0.000 0.259 99 K C 0.359 176.960 176.600 0.001 0.000 1.119 99 K CA -0.513 55.775 56.287 0.001 0.000 0.991 99 K CB -1.884 30.617 32.500 0.001 0.000 1.522 99 K HN 0.334 8.585 8.250 0.001 0.000 0.405 100 G N 4.956 113.757 108.800 0.001 0.000 3.101 100 G HA2 0.114 4.074 3.960 0.001 0.000 0.272 100 G HA3 0.114 4.075 3.960 0.001 0.000 0.272 100 G C -0.591 174.309 174.900 0.001 0.000 0.801 100 G CA -0.090 45.010 45.100 0.001 0.000 1.978 100 G HN 0.378 8.669 8.290 0.001 0.000 0.591 101 S N 0.000 115.700 115.700 0.001 0.000 2.498 101 S HA 0.000 4.470 4.470 0.001 0.000 0.327 101 S CA 0.000 58.200 58.200 0.001 0.000 1.107 101 S CB 0.000 63.200 63.200 0.001 0.000 0.593 101 S HN 0.000 8.268 8.310 0.001 0.042 0.517