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 2js3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGSSHHHHHH SSGRENLYFQ GMTDTAAEDV RKIATALLKT AIEIVSEEDG DATA SEQUENCE GAHNQCKLCG ASVPWLQTGD EIKHADDCPV VIAKQILSSR PKLHAV 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 4.473 4.480 -0.011 0.000 0.227 1 M C 0.000 176.289 176.300 -0.018 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 G N 0.480 109.270 108.800 -0.017 0.000 2.680 2 G HA2 0.301 4.245 3.960 -0.026 0.000 0.290 2 G HA3 0.301 4.240 3.960 -0.035 0.000 0.290 2 G C -1.345 173.549 174.900 -0.010 0.000 1.355 2 G CA 0.130 45.216 45.100 -0.023 0.000 0.903 2 G HN -0.292 7.992 8.290 -0.011 0.000 0.474 3 S N 0.630 116.324 115.700 -0.010 0.000 2.746 3 S HA 0.181 4.654 4.470 0.005 0.000 0.273 3 S C -0.604 173.997 174.600 0.001 0.000 1.172 3 S CA -0.207 57.992 58.200 -0.002 0.000 1.116 3 S CB 0.878 64.073 63.200 -0.008 0.000 1.057 3 S HN -0.033 8.267 8.310 -0.018 0.000 0.483 4 S N 5.412 121.123 115.700 0.018 0.000 3.662 4 S HA -0.219 4.271 4.470 0.032 0.000 0.787 4 S C -1.512 173.139 174.600 0.085 0.000 1.315 4 S CA 0.830 59.041 58.200 0.020 0.000 1.186 4 S CB 0.277 63.450 63.200 -0.045 0.000 0.500 4 S HN 0.317 8.643 8.310 0.027 0.000 0.528 5 H N 1.286 120.311 119.070 -0.074 0.000 2.404 5 H HA 0.078 4.566 4.556 -0.113 0.000 0.162 5 H C -1.398 173.782 175.328 -0.247 0.000 0.897 5 H CA 0.163 56.132 56.048 -0.131 0.000 0.739 5 H CB 1.529 31.229 29.762 -0.103 0.000 0.777 5 H HN 0.201 8.501 8.280 0.032 0.000 0.452 6 H N 0.397 119.403 119.070 -0.108 0.000 2.569 6 H HA 0.344 4.837 4.556 -0.104 0.000 0.357 6 H C -0.539 174.670 175.328 -0.198 0.000 1.153 6 H CA -0.755 55.195 56.048 -0.162 0.000 1.193 6 H CB 1.462 31.114 29.762 -0.185 0.000 1.602 6 H HN -0.241 8.053 8.280 0.023 0.000 0.523 7 H N 1.874 120.882 119.070 -0.104 0.000 2.782 7 H HA 0.156 4.652 4.556 -0.100 0.000 0.285 7 H C -0.006 175.335 175.328 0.022 0.000 1.093 7 H CA -0.122 55.892 56.048 -0.056 0.000 1.410 7 H CB 0.243 30.027 29.762 0.037 0.000 1.439 7 H HN 0.305 8.754 8.280 0.283 0.000 0.469 8 H N 4.785 123.973 119.070 0.197 0.000 2.539 8 H HA -0.045 4.604 4.556 0.155 0.000 0.267 8 H C 0.696 176.157 175.328 0.222 0.000 0.982 8 H CA 0.099 56.249 56.048 0.169 0.000 1.146 8 H CB 0.360 30.187 29.762 0.109 0.000 1.382 8 H HN 0.406 8.653 8.280 -0.054 0.000 0.577 9 H N 0.337 119.540 119.070 0.221 0.000 2.933 9 H HA -0.089 4.549 4.556 0.137 0.000 0.306 9 H C -0.779 174.661 175.328 0.188 0.000 1.142 9 H CA -0.355 55.793 56.048 0.166 0.000 1.193 9 H CB -1.835 28.002 29.762 0.125 0.000 1.330 9 H HN 0.231 8.665 8.280 0.374 0.070 0.585 10 H N 0.157 119.268 119.070 0.068 0.000 2.575 10 H HA 0.082 4.617 4.556 -0.036 0.000 0.267 10 H C 0.264 175.571 175.328 -0.035 0.000 0.966 10 H CA 0.335 56.386 56.048 0.005 0.000 1.165 10 H CB 1.160 30.960 29.762 0.064 0.000 1.433 10 H HN -0.357 7.964 8.280 0.328 0.155 0.544 11 S N 3.630 119.323 115.700 -0.011 0.000 2.752 11 S HA -0.226 4.233 4.470 -0.018 0.000 0.329 11 S C -0.730 173.789 174.600 -0.135 0.000 1.204 11 S CA 1.578 59.751 58.200 -0.046 0.000 1.252 11 S CB -0.748 62.462 63.200 0.016 0.000 1.053 11 S HN -0.428 7.869 8.310 0.074 0.058 0.533 12 S N 4.983 120.581 115.700 -0.170 0.000 2.567 12 S HA 0.134 4.516 4.470 -0.147 0.000 0.262 12 S C -0.370 174.178 174.600 -0.087 0.000 1.237 12 S CA -0.269 57.837 58.200 -0.156 0.000 1.093 12 S CB 0.032 63.105 63.200 -0.213 0.000 1.095 12 S HN 0.001 8.206 8.310 -0.175 0.000 0.489 13 G N 3.834 112.600 108.800 -0.057 0.000 4.079 13 G HA2 0.064 4.005 3.960 -0.031 0.000 0.271 13 G HA3 0.064 4.010 3.960 -0.023 0.000 0.271 13 G C -1.220 173.670 174.900 -0.016 0.000 1.144 13 G CA 0.388 45.470 45.100 -0.031 0.000 0.700 13 G HN -0.155 8.100 8.290 -0.058 0.000 0.500 14 R N 0.678 121.168 120.500 -0.016 0.000 2.457 14 R HA 0.199 4.542 4.340 0.005 0.000 0.284 14 R C 0.041 176.345 176.300 0.006 0.000 1.024 14 R CA -1.598 54.502 56.100 -0.001 0.000 1.025 14 R CB 0.851 31.152 30.300 0.001 0.000 1.063 14 R HN -0.294 7.961 8.270 -0.026 0.000 0.493 15 E N 1.349 121.559 120.200 0.017 0.000 2.413 15 E HA -0.163 4.196 4.350 0.015 0.000 0.263 15 E C -0.683 175.931 176.600 0.024 0.000 1.015 15 E CA 0.195 56.608 56.400 0.021 0.000 0.916 15 E CB 0.453 30.172 29.700 0.031 0.000 0.947 15 E HN 0.214 8.587 8.360 0.021 0.000 0.440 16 N N 2.643 121.353 118.700 0.018 0.000 2.663 16 N HA -0.077 4.669 4.740 0.010 0.000 0.250 16 N C -0.959 174.566 175.510 0.024 0.000 1.129 16 N CA 0.397 53.454 53.050 0.013 0.000 0.995 16 N CB 0.214 38.702 38.487 0.001 0.000 1.324 16 N HN 0.375 8.763 8.380 0.014 0.000 0.512 17 L N 1.618 122.867 121.223 0.044 0.000 2.343 17 L HA 0.354 4.734 4.340 0.067 0.000 0.264 17 L C 0.167 177.081 176.870 0.073 0.000 1.050 17 L CA -2.286 52.600 54.840 0.076 0.000 0.956 17 L CB 1.172 43.298 42.059 0.112 0.000 1.576 17 L HN -0.135 8.122 8.230 0.046 0.000 0.521 18 Y N 1.295 121.580 120.300 -0.026 0.000 2.049 18 Y HA -0.303 4.156 4.550 -0.153 0.000 0.277 18 Y C 1.586 177.352 175.900 -0.223 0.000 1.143 18 Y CA 3.339 61.349 58.100 -0.149 0.000 1.115 18 Y CB 0.499 38.843 38.460 -0.193 0.000 0.975 18 Y HN 0.218 8.643 8.280 0.241 0.000 0.487 19 F N -1.075 118.979 119.950 0.172 0.000 2.669 19 F HA 0.081 4.604 4.527 -0.006 0.000 0.353 19 F C -0.667 175.144 175.800 0.019 0.000 1.192 19 F CA -0.576 57.467 58.000 0.071 0.000 1.317 19 F CB -1.878 37.196 39.000 0.124 0.000 1.652 19 F HN -0.581 7.990 8.300 0.452 0.000 0.608 20 Q N 1.256 121.094 119.800 0.063 0.000 2.334 20 Q HA -0.520 3.817 4.340 -0.006 0.000 0.419 20 Q C 0.527 176.564 176.000 0.063 0.000 0.601 20 Q CA 2.160 57.986 55.803 0.039 0.000 0.989 20 Q CB -0.847 27.915 28.738 0.039 0.000 2.131 20 Q HN -0.250 7.907 8.270 -0.055 0.080 0.945 21 G N -0.400 108.441 108.800 0.069 0.000 3.541 21 G HA2 0.101 4.272 3.960 0.043 0.000 0.253 21 G HA3 0.101 4.086 3.960 0.041 0.000 0.253 21 G C -1.874 173.072 174.900 0.078 0.000 1.017 21 G CA -1.038 44.096 45.100 0.056 0.000 1.832 21 G HN 0.009 8.493 8.290 0.073 -0.150 0.649 22 M N 2.835 122.500 119.600 0.109 0.000 2.618 22 M HA -0.194 4.364 4.480 0.130 0.000 0.322 22 M C -1.030 175.321 176.300 0.084 0.000 1.471 22 M CA 1.675 57.054 55.300 0.132 0.000 1.450 22 M CB -1.032 31.694 32.600 0.209 0.000 1.444 22 M HN -0.468 7.818 8.290 0.107 0.068 0.471 23 T N 5.018 119.608 114.554 0.060 0.000 3.676 23 T HA 0.047 4.423 4.350 0.042 0.000 0.305 23 T C -0.287 174.432 174.700 0.032 0.000 0.871 23 T CA 1.054 63.179 62.100 0.042 0.000 1.057 23 T CB 0.460 69.351 68.868 0.037 0.000 1.136 23 T HN 0.070 8.344 8.240 0.058 0.000 0.560 24 D N -0.407 120.012 120.400 0.032 0.000 2.001 24 D HA 0.121 4.772 4.640 0.018 0.000 0.348 24 D C 1.235 177.550 176.300 0.025 0.000 1.074 24 D CA 1.835 55.851 54.000 0.026 0.000 0.928 24 D CB 1.026 41.846 40.800 0.032 0.000 1.823 24 D HN -0.434 7.958 8.370 0.037 0.000 0.540 25 T N 4.533 119.106 114.554 0.032 0.000 3.035 25 T HA -0.152 4.215 4.350 0.028 0.000 0.268 25 T C 0.996 175.715 174.700 0.032 0.000 1.109 25 T CA 3.259 65.377 62.100 0.031 0.000 1.119 25 T CB -0.492 68.395 68.868 0.032 0.000 0.900 25 T HN -0.389 7.872 8.240 0.034 0.000 0.503 26 A N 1.954 124.796 122.820 0.037 0.000 1.917 26 A HA -0.234 4.137 4.320 0.084 0.000 0.219 26 A C 1.402 178.953 177.584 -0.055 0.000 1.182 26 A CA 3.048 55.099 52.037 0.024 0.000 0.633 26 A CB -0.841 18.174 19.000 0.025 0.000 0.819 26 A HN -0.348 7.785 8.150 0.042 0.043 0.448 27 A N -3.690 119.103 122.820 -0.045 0.000 2.016 27 A HA -0.168 4.094 4.320 -0.097 0.000 0.217 27 A C 2.334 179.899 177.584 -0.032 0.000 1.162 27 A CA 2.439 54.442 52.037 -0.057 0.000 0.662 27 A CB -0.613 18.363 19.000 -0.040 0.000 0.812 27 A HN -0.532 7.597 8.150 -0.021 0.008 0.450 28 E N -0.856 119.340 120.200 -0.007 0.000 2.015 28 E HA -0.364 3.988 4.350 0.004 0.000 0.191 28 E C 2.048 178.653 176.600 0.009 0.000 0.991 28 E CA 2.530 58.934 56.400 0.006 0.000 0.802 28 E CB -0.578 29.134 29.700 0.020 0.000 0.759 28 E HN -0.452 7.763 8.360 -0.000 0.145 0.447 29 D N -0.598 119.813 120.400 0.019 0.000 2.123 29 D HA -0.236 4.423 4.640 0.031 0.000 0.196 29 D C 2.601 178.920 176.300 0.030 0.000 0.992 29 D CA 3.563 57.584 54.000 0.035 0.000 0.833 29 D CB -0.149 40.691 40.800 0.067 0.000 0.954 29 D HN 0.335 8.718 8.370 0.022 0.000 0.455 30 V N -0.623 119.293 119.914 0.004 0.000 2.427 30 V HA -0.397 3.740 4.120 0.027 0.000 0.248 30 V C 1.523 177.611 176.094 -0.011 0.000 1.051 30 V CA 3.919 66.212 62.300 -0.012 0.000 1.048 30 V CB -0.169 31.592 31.823 -0.103 0.000 0.666 30 V HN -0.724 7.456 8.190 -0.017 0.000 0.456 31 R N -0.179 120.311 120.500 -0.016 0.000 2.115 31 R HA -0.374 3.958 4.340 -0.014 0.000 0.230 31 R C 2.152 178.453 176.300 0.002 0.000 1.111 31 R CA 3.852 59.946 56.100 -0.010 0.000 0.976 31 R CB -0.357 29.936 30.300 -0.011 0.000 0.870 31 R HN -0.453 7.723 8.270 -0.022 0.082 0.445 32 K N -0.299 120.106 120.400 0.009 0.000 2.032 32 K HA -0.340 3.987 4.320 0.012 0.000 0.209 32 K C 2.483 179.093 176.600 0.015 0.000 1.048 32 K CA 3.420 59.715 56.287 0.014 0.000 0.927 32 K CB -0.302 32.209 32.500 0.017 0.000 0.712 32 K HN -0.043 8.116 8.250 0.009 0.096 0.441 33 I N -0.909 119.672 120.570 0.019 0.000 2.142 33 I HA -0.524 3.660 4.170 0.022 0.000 0.240 33 I C 1.661 177.788 176.117 0.018 0.000 1.078 33 I CA 3.620 64.934 61.300 0.023 0.000 1.343 33 I CB -0.458 37.562 38.000 0.033 0.000 1.046 33 I HN -0.699 7.524 8.210 0.021 0.000 0.405 34 A N -1.003 121.825 122.820 0.013 0.000 1.908 34 A HA -0.364 3.964 4.320 0.013 0.000 0.218 34 A C 2.038 179.628 177.584 0.010 0.000 1.181 34 A CA 3.495 55.538 52.037 0.010 0.000 0.627 34 A CB -0.883 18.118 19.000 0.001 0.000 0.818 34 A HN 0.129 8.286 8.150 0.011 0.000 0.445 35 T N 0.790 115.349 114.554 0.009 0.000 2.737 35 T HA -0.418 3.937 4.350 0.008 0.000 0.265 35 T C 1.727 176.434 174.700 0.012 0.000 1.038 35 T CA 4.986 67.091 62.100 0.009 0.000 1.144 35 T CB -0.341 68.532 68.868 0.009 0.000 0.866 35 T HN -0.034 8.201 8.240 0.008 0.010 0.434 36 A N 0.935 123.763 122.820 0.013 0.000 1.898 36 A HA -0.099 4.230 4.320 0.014 0.000 0.216 36 A C 2.018 179.611 177.584 0.015 0.000 1.181 36 A CA 2.990 55.036 52.037 0.014 0.000 0.620 36 A CB -0.710 18.299 19.000 0.015 0.000 0.819 36 A HN -0.332 7.826 8.150 0.013 0.000 0.442 37 L N -3.541 117.692 121.223 0.016 0.000 2.275 37 L HA -0.126 4.224 4.340 0.017 0.000 0.215 37 L C 1.811 178.691 176.870 0.018 0.000 1.119 37 L CA 2.842 57.692 54.840 0.017 0.000 0.790 37 L CB -1.090 40.980 42.059 0.019 0.000 0.919 37 L HN 0.290 8.529 8.230 0.016 0.000 0.443 38 L N -0.024 121.209 121.223 0.017 0.000 2.071 38 L HA -0.261 4.091 4.340 0.019 0.000 0.201 38 L C 1.918 178.799 176.870 0.019 0.000 1.076 38 L CA 3.241 58.092 54.840 0.018 0.000 0.755 38 L CB -0.240 41.829 42.059 0.016 0.000 0.915 38 L HN -0.600 7.608 8.230 0.015 0.032 0.445 39 K N -3.240 117.170 120.400 0.018 0.000 2.103 39 K HA -0.299 4.033 4.320 0.020 0.000 0.207 39 K C 1.729 178.340 176.600 0.019 0.000 1.048 39 K CA 3.189 59.487 56.287 0.018 0.000 0.930 39 K CB 0.278 32.788 32.500 0.016 0.000 0.716 39 K HN -0.356 7.904 8.250 0.016 0.000 0.444 40 T N -6.333 108.232 114.554 0.018 0.000 3.145 40 T HA 0.121 4.481 4.350 0.018 0.000 0.255 40 T C -0.392 174.318 174.700 0.017 0.000 1.039 40 T CA -0.200 61.910 62.100 0.017 0.000 0.928 40 T CB -0.236 68.641 68.868 0.015 0.000 1.029 40 T HN -0.484 7.737 8.240 0.017 0.030 0.554 41 A N 2.225 125.057 122.820 0.019 0.000 2.674 41 A HA 0.334 4.665 4.320 0.018 0.000 0.286 41 A C -2.233 175.364 177.584 0.022 0.000 0.980 41 A CA -0.494 51.554 52.037 0.019 0.000 1.028 41 A CB 1.440 20.450 19.000 0.018 0.000 1.199 41 A HN -0.500 7.589 8.150 0.020 0.073 0.499 42 I N -0.092 120.493 120.570 0.024 0.000 2.362 42 I HA 0.153 4.340 4.170 0.029 0.000 0.289 42 I C -1.098 175.037 176.117 0.030 0.000 0.994 42 I CA -0.648 60.670 61.300 0.030 0.000 1.158 42 I CB 1.401 39.422 38.000 0.035 0.000 1.315 42 I HN -0.303 7.921 8.210 0.024 0.000 0.451 43 E N 6.936 127.154 120.200 0.031 0.000 2.151 43 E HA 0.323 4.688 4.350 0.026 0.000 0.275 43 E C -1.294 175.330 176.600 0.039 0.000 0.936 43 E CA -1.659 54.759 56.400 0.029 0.000 0.777 43 E CB 1.173 30.887 29.700 0.023 0.000 1.108 43 E HN -0.075 8.304 8.360 0.031 0.000 0.401 44 I N 0.474 121.066 120.570 0.037 0.000 2.363 44 I HA 0.400 4.767 4.170 0.067 -0.156 0.292 44 I C 0.060 176.195 176.117 0.030 0.000 1.075 44 I CA -0.754 60.572 61.300 0.043 0.000 1.333 44 I CB -0.401 37.617 38.000 0.031 0.000 1.415 44 I HN 0.358 8.585 8.210 0.029 0.000 0.502 45 V N 4.632 124.578 119.914 0.053 0.000 2.432 45 V HA 0.355 4.490 4.120 0.025 0.000 0.275 45 V C -1.227 174.891 176.094 0.040 0.000 1.043 45 V CA -1.475 60.852 62.300 0.046 0.000 0.925 45 V CB 0.566 32.424 31.823 0.058 0.000 0.985 45 V HN -0.002 8.238 8.190 0.083 0.000 0.466 46 S N 6.859 122.562 115.700 0.004 0.000 2.438 46 S HA 0.098 4.665 4.470 -0.044 -0.124 0.293 46 S C -0.478 174.125 174.600 0.006 0.000 1.141 46 S CA -0.689 57.497 58.200 -0.023 0.000 1.080 46 S CB 0.503 63.669 63.200 -0.057 0.000 0.978 46 S HN 0.437 8.747 8.310 0.000 0.000 0.479 47 E N 7.753 127.969 120.200 0.027 0.000 2.166 47 E HA 0.278 4.648 4.350 0.033 0.000 0.275 47 E C -0.741 175.868 176.600 0.016 0.000 0.941 47 E CA -1.242 55.185 56.400 0.046 0.000 0.784 47 E CB 1.852 31.623 29.700 0.117 0.000 1.115 47 E HN 0.148 8.385 8.360 0.011 0.130 0.399 48 E N 1.986 122.192 120.200 0.009 0.000 2.299 48 E HA -0.237 4.108 4.350 -0.009 0.000 0.193 48 E C -0.325 176.281 176.600 0.010 0.000 0.998 48 E CA 2.205 58.606 56.400 0.001 0.000 0.851 48 E CB 0.263 29.961 29.700 -0.003 0.000 0.795 48 E HN 0.435 8.802 8.360 0.012 0.000 0.492 49 D N -3.353 117.060 120.400 0.021 0.000 2.339 49 D HA 0.009 4.660 4.640 0.019 0.000 0.217 49 D C -0.031 176.296 176.300 0.046 0.000 1.050 49 D CA 0.134 54.150 54.000 0.026 0.000 0.856 49 D CB -0.496 40.317 40.800 0.021 0.000 0.922 49 D HN -0.226 8.130 8.370 0.024 0.029 0.518 50 G N 0.108 108.945 108.800 0.062 0.000 3.409 50 G HA2 0.299 4.314 3.960 0.092 0.000 0.168 50 G HA3 0.299 4.373 3.960 0.191 0.000 0.168 50 G C -1.480 173.450 174.900 0.050 0.000 1.403 50 G CA -0.274 44.890 45.100 0.106 0.000 1.195 50 G HN -0.869 7.246 8.290 0.048 0.204 0.751 51 G N -0.803 108.014 108.800 0.029 0.000 2.578 51 G HA2 0.061 4.012 3.960 -0.117 0.000 0.302 51 G HA3 0.061 3.903 3.960 -0.197 0.000 0.302 51 G C -2.511 172.252 174.900 -0.229 0.000 1.243 51 G CA 0.406 45.421 45.100 -0.141 0.000 0.843 51 G HN -0.453 7.935 8.290 0.163 0.000 0.486 52 A N 1.542 124.116 122.820 -0.410 0.000 2.354 52 A HA 0.418 4.802 4.320 -0.187 -0.176 0.281 52 A C -1.316 176.056 177.584 -0.353 0.000 1.174 52 A CA -0.117 51.699 52.037 -0.368 0.000 0.828 52 A CB 0.907 19.592 19.000 -0.525 0.000 1.099 52 A HN 0.170 8.019 8.150 -0.501 0.000 0.516 53 H N 2.820 121.905 119.070 0.025 0.000 2.572 53 H HA 0.245 4.916 4.556 0.192 0.000 0.359 53 H C -1.652 173.733 175.328 0.095 0.000 1.134 53 H CA -0.911 55.199 56.048 0.104 0.000 1.187 53 H CB 4.451 34.255 29.762 0.071 0.000 1.597 53 H HN 0.639 8.969 8.280 0.083 0.000 0.524 54 N N 1.601 120.448 118.700 0.245 0.000 2.437 54 N HA 0.119 4.939 4.740 0.134 0.000 0.243 54 N C -2.001 173.584 175.510 0.125 0.000 1.041 54 N CA -0.607 52.539 53.050 0.160 0.000 0.940 54 N CB 1.034 39.610 38.487 0.149 0.000 1.133 54 N HN 0.041 8.593 8.380 0.287 0.000 0.506 55 Q N 7.518 127.374 119.800 0.093 0.000 2.304 55 Q HA 0.440 4.816 4.340 0.059 0.000 0.270 55 Q C -1.493 174.535 176.000 0.046 0.000 1.035 55 Q CA -1.112 54.729 55.803 0.063 0.000 0.781 55 Q CB 3.715 32.483 28.738 0.051 0.000 1.261 55 Q HN -0.388 7.935 8.270 0.089 0.000 0.444 56 C N 5.619 124.942 119.300 0.038 0.000 2.657 56 C HA -0.008 4.472 4.460 0.033 0.000 0.404 56 C C 2.039 177.044 174.990 0.025 0.000 1.291 56 C CA -0.407 58.630 59.018 0.031 0.000 2.218 56 C CB 1.191 28.949 27.740 0.030 0.000 2.687 56 C HN 0.508 8.760 8.230 0.037 0.000 0.634 57 K N 5.261 125.675 120.400 0.023 0.000 2.049 57 K HA -0.375 4.306 4.320 0.019 -0.350 0.219 57 K C 0.480 177.089 176.600 0.016 0.000 1.056 57 K CA 3.017 59.316 56.287 0.019 0.000 0.946 57 K CB -0.900 31.611 32.500 0.018 0.000 0.723 57 K HN 0.021 8.286 8.250 0.024 0.000 0.453 58 L N -3.003 118.230 121.223 0.017 0.000 2.653 58 L HA 0.053 4.400 4.340 0.012 0.000 0.232 58 L C -0.713 176.163 176.870 0.011 0.000 1.169 58 L CA -0.279 54.569 54.840 0.014 0.000 0.951 58 L CB -0.504 41.565 42.059 0.016 0.000 1.181 58 L HN -0.573 7.668 8.230 0.019 0.000 0.460 59 C N -2.931 116.375 119.300 0.011 0.000 4.320 59 C HA -0.249 4.263 4.460 0.007 -0.047 0.281 59 C C 1.446 176.439 174.990 0.005 0.000 1.432 59 C CA 1.126 60.147 59.018 0.005 0.000 1.884 59 C CB -2.401 25.337 27.740 -0.003 0.000 1.378 59 C HN 0.249 8.280 8.230 0.014 0.208 0.771 60 G N -2.085 106.724 108.800 0.015 0.000 2.598 60 G HA2 -0.209 3.759 3.960 0.013 0.000 0.215 60 G HA3 -0.209 3.771 3.960 0.033 0.000 0.215 60 G C -1.677 173.242 174.900 0.032 0.000 1.131 60 G CA 0.529 45.643 45.100 0.023 0.000 0.785 60 G HN 0.319 8.549 8.290 0.018 0.071 0.539 61 A N -2.476 120.361 122.820 0.027 0.000 2.488 61 A HA 0.331 4.670 4.320 0.032 0.000 0.295 61 A C -2.618 174.984 177.584 0.029 0.000 1.045 61 A CA -0.498 51.558 52.037 0.032 0.000 0.703 61 A CB 2.311 21.334 19.000 0.038 0.000 1.271 61 A HN -0.510 7.590 8.150 0.023 0.063 0.400 62 S N 2.411 118.127 115.700 0.028 0.000 2.571 62 S HA 0.818 5.454 4.470 0.049 -0.137 0.284 62 S C -1.570 173.059 174.600 0.048 0.000 1.128 62 S CA -1.060 57.162 58.200 0.038 0.000 0.970 62 S CB 3.216 66.427 63.200 0.018 0.000 1.039 62 S HN 0.048 8.373 8.310 0.024 0.000 0.485 63 V N 3.399 123.357 119.914 0.072 0.000 2.888 63 V HA 0.516 4.667 4.120 0.052 0.000 0.309 63 V C -3.032 173.125 176.094 0.105 0.000 1.114 63 V CA -4.012 58.328 62.300 0.066 0.000 0.940 63 V CB 4.350 36.197 31.823 0.041 0.000 1.021 63 V HN 0.731 8.975 8.190 0.089 0.000 0.426 64 P HA 0.027 4.554 4.420 0.177 0.000 0.266 64 P C 0.856 178.177 177.300 0.034 0.000 1.186 64 P CA 0.222 63.361 63.100 0.065 0.000 0.767 64 P CB 0.280 31.946 31.700 -0.056 0.000 0.820 65 W N 1.942 123.234 121.300 -0.013 0.000 2.721 65 W HA -0.268 4.389 4.660 -0.004 0.000 0.245 65 W C -0.637 175.873 176.519 -0.016 0.000 1.276 65 W CA 1.402 58.734 57.345 -0.021 0.000 1.342 65 W CB -1.617 27.811 29.460 -0.054 0.000 1.135 65 W HN 0.710 9.074 8.180 0.307 0.000 0.654 66 L N -0.741 120.105 121.223 -0.628 0.000 2.275 66 L HA -0.148 3.758 4.340 -0.723 0.000 0.215 66 L C -0.217 176.517 176.870 -0.227 0.000 1.119 66 L CA 0.672 55.169 54.840 -0.571 0.000 0.790 66 L CB -0.655 41.075 42.059 -0.550 0.000 0.919 66 L HN -0.946 6.805 8.230 -0.688 0.066 0.443 67 Q N -3.095 116.632 119.800 -0.121 0.000 2.389 67 Q HA -0.345 3.987 4.340 -0.014 0.000 0.320 67 Q C -0.429 175.540 176.000 -0.052 0.000 1.284 67 Q CA 0.641 56.418 55.803 -0.044 0.000 0.829 67 Q CB -1.122 27.611 28.738 -0.008 0.000 0.948 67 Q HN -0.306 7.738 8.270 -0.120 0.154 0.310 68 T N 5.977 120.507 114.554 -0.040 0.000 3.021 68 T HA 0.016 4.342 4.350 -0.040 0.000 0.245 68 T C 1.302 175.992 174.700 -0.017 0.000 1.028 68 T CA -0.504 61.575 62.100 -0.033 0.000 1.139 68 T CB 0.444 69.291 68.868 -0.035 0.000 0.884 68 T HN 0.298 8.518 8.240 -0.033 0.000 0.457 69 G N 0.757 109.553 108.800 -0.007 0.000 2.990 69 G HA2 -0.467 3.498 3.960 0.008 0.000 0.225 69 G HA3 -0.467 3.493 3.960 0.001 0.000 0.225 69 G C 0.032 174.932 174.900 -0.000 0.000 1.304 69 G CA 1.434 46.535 45.100 0.001 0.000 0.816 69 G HN 0.150 8.437 8.290 -0.006 0.000 0.528 70 D N 3.949 124.345 120.400 -0.006 0.000 2.077 70 D HA -0.113 4.524 4.640 -0.005 0.000 0.196 70 D C 0.426 176.722 176.300 -0.007 0.000 0.986 70 D CA 2.008 56.004 54.000 -0.007 0.000 0.829 70 D CB 1.019 41.814 40.800 -0.009 0.000 0.983 70 D HN -0.116 8.152 8.370 -0.009 0.096 0.453 71 E N 0.037 120.232 120.200 -0.009 0.000 1.936 71 E HA 0.158 4.502 4.350 -0.011 0.000 0.267 71 E C -0.555 176.044 176.600 -0.002 0.000 1.076 71 E CA -0.506 55.889 56.400 -0.009 0.000 0.870 71 E CB -1.059 28.633 29.700 -0.013 0.000 1.093 71 E HN -0.249 8.104 8.360 -0.011 0.000 0.411 72 I N 3.686 124.259 120.570 0.006 0.000 2.619 72 I HA 0.173 4.352 4.170 0.015 0.000 0.292 72 I C 0.044 176.182 176.117 0.035 0.000 1.100 72 I CA -0.950 60.361 61.300 0.018 0.000 1.043 72 I CB 2.873 40.887 38.000 0.023 0.000 1.239 72 I HN -0.442 7.770 8.210 0.003 0.000 0.420 73 K N 5.438 125.862 120.400 0.040 0.000 2.332 73 K HA -0.034 4.349 4.320 0.106 0.000 0.246 73 K C -1.154 175.523 176.600 0.130 0.000 1.066 73 K CA 0.092 56.422 56.287 0.071 0.000 0.898 73 K CB 0.748 33.253 32.500 0.008 0.000 1.192 73 K HN 0.436 8.701 8.250 0.025 0.000 0.509 74 H N -6.523 112.537 119.070 -0.017 0.000 2.856 74 H HA 0.379 5.148 4.556 -0.008 -0.218 0.355 74 H C -1.092 174.230 175.328 -0.009 0.000 1.079 74 H CA -1.397 54.644 56.048 -0.012 0.000 1.240 74 H CB 2.093 31.847 29.762 -0.013 0.000 1.701 74 H HN -0.111 8.151 8.280 -0.030 0.000 0.527 75 A N 3.971 126.756 122.820 -0.059 0.000 2.410 75 A HA -0.065 4.157 4.320 -0.164 0.000 0.292 75 A C 0.244 177.803 177.584 -0.043 0.000 1.232 75 A CA -0.538 51.444 52.037 -0.093 0.000 0.893 75 A CB 0.044 19.024 19.000 -0.033 0.000 1.131 75 A HN 0.481 8.519 8.150 0.020 0.124 0.530 76 D N 4.393 124.724 120.400 -0.116 0.000 2.178 76 D HA -0.272 4.492 4.640 0.206 0.000 0.202 76 D C 0.775 177.101 176.300 0.043 0.000 0.974 76 D CA 2.550 56.563 54.000 0.021 0.000 0.841 76 D CB 0.287 41.071 40.800 -0.026 0.000 0.953 76 D HN 0.588 8.837 8.370 -0.203 0.000 0.478 77 D N -3.133 117.272 120.400 0.008 0.000 2.277 77 D HA -0.076 4.575 4.640 0.019 0.000 0.208 77 D C -0.192 176.120 176.300 0.020 0.000 0.962 77 D CA 0.756 54.764 54.000 0.013 0.000 0.865 77 D CB 0.371 41.171 40.800 0.000 0.000 0.939 77 D HN -0.070 8.264 8.370 -0.019 0.024 0.510 78 C N 1.035 120.349 119.300 0.023 0.000 2.536 78 C HA 0.310 4.782 4.460 0.020 0.000 0.396 78 C C -0.749 174.264 174.990 0.037 0.000 1.279 78 C CA -3.246 55.787 59.018 0.026 0.000 2.148 78 C CB 0.010 27.763 27.740 0.022 0.000 2.584 78 C HN -0.576 7.511 8.230 0.020 0.155 0.579 79 P HA -0.073 4.365 4.420 0.031 0.000 0.236 79 P C 0.490 177.809 177.300 0.031 0.000 1.172 79 P CA 1.237 64.355 63.100 0.030 0.000 0.759 79 P CB -0.269 31.447 31.700 0.026 0.000 0.843 80 V N -1.061 118.875 119.914 0.036 0.000 2.490 80 V HA -0.393 3.744 4.120 0.028 0.000 0.250 80 V C 1.681 177.798 176.094 0.038 0.000 1.061 80 V CA 4.023 66.345 62.300 0.037 0.000 1.064 80 V CB -0.695 31.153 31.823 0.042 0.000 0.670 80 V HN -0.234 7.866 8.190 0.038 0.113 0.461 81 V N -1.113 118.835 119.914 0.056 0.000 2.287 81 V HA -0.403 3.735 4.120 0.030 0.000 0.248 81 V C 1.637 177.728 176.094 -0.005 0.000 1.053 81 V CA 4.334 66.657 62.300 0.039 0.000 1.027 81 V CB -0.861 31.015 31.823 0.088 0.000 0.646 81 V HN -0.442 7.761 8.190 0.067 0.027 0.447 82 I N 0.922 121.496 120.570 0.005 0.000 2.353 82 I HA -0.164 4.193 4.170 -0.018 -0.198 0.248 82 I C 1.107 177.218 176.117 -0.010 0.000 1.119 82 I CA 0.681 61.977 61.300 -0.007 0.000 1.417 82 I CB -0.729 37.272 38.000 0.002 0.000 1.078 82 I HN -0.801 7.421 8.210 0.019 0.000 0.421 83 A N 0.100 122.921 122.820 0.001 0.000 1.883 83 A HA -0.446 3.873 4.320 -0.002 0.000 0.217 83 A C 1.919 179.499 177.584 -0.007 0.000 1.186 83 A CA 3.563 55.600 52.037 0.000 0.000 0.624 83 A CB -0.967 18.039 19.000 0.010 0.000 0.822 83 A HN -0.549 7.606 8.150 0.009 0.000 0.444 84 K N -1.795 118.600 120.400 -0.009 0.000 2.057 84 K HA -0.440 3.873 4.320 -0.011 0.000 0.207 84 K C 2.638 179.220 176.600 -0.030 0.000 1.049 84 K CA 3.492 59.768 56.287 -0.018 0.000 0.931 84 K CB -0.182 32.305 32.500 -0.023 0.000 0.714 84 K HN -0.047 8.202 8.250 -0.003 0.000 0.440 85 Q N -1.735 118.042 119.800 -0.039 0.000 2.135 85 Q HA -0.353 3.958 4.340 -0.049 0.000 0.204 85 Q C 2.697 178.675 176.000 -0.036 0.000 0.981 85 Q CA 3.279 59.056 55.803 -0.043 0.000 0.856 85 Q CB -0.024 28.687 28.738 -0.045 0.000 0.902 85 Q HN -0.492 7.684 8.270 -0.037 0.072 0.425 86 I N -1.219 119.331 120.570 -0.032 0.000 2.193 86 I HA -0.367 3.778 4.170 -0.043 0.000 0.240 86 I C 1.239 177.339 176.117 -0.028 0.000 1.084 86 I CA 3.522 64.801 61.300 -0.035 0.000 1.365 86 I CB 0.300 38.278 38.000 -0.037 0.000 1.064 86 I HN -0.185 7.898 8.210 -0.028 0.110 0.410 87 L N -6.059 115.153 121.223 -0.020 0.000 2.478 87 L HA 0.001 4.333 4.340 -0.013 0.000 0.223 87 L C 0.836 177.698 176.870 -0.013 0.000 1.140 87 L CA 1.718 56.550 54.840 -0.013 0.000 0.842 87 L CB -0.306 41.749 42.059 -0.006 0.000 0.953 87 L HN -0.248 7.971 8.230 -0.018 0.000 0.452 88 S N -0.140 115.549 115.700 -0.018 0.000 2.370 88 S HA -0.016 4.446 4.470 -0.014 0.000 0.214 88 S C 0.608 175.197 174.600 -0.018 0.000 1.033 88 S CA 1.677 59.866 58.200 -0.018 0.000 0.941 88 S CB 1.100 64.286 63.200 -0.024 0.000 0.886 88 S HN -0.029 8.221 8.310 -0.022 0.047 0.521 89 S N -1.710 113.976 115.700 -0.023 0.000 3.473 89 S HA -0.404 4.050 4.470 -0.026 0.000 0.339 89 S C -0.780 173.809 174.600 -0.018 0.000 1.148 89 S CA 1.584 59.771 58.200 -0.022 0.000 0.969 89 S CB -2.172 61.015 63.200 -0.022 0.000 0.936 89 S HN -0.320 7.974 8.310 -0.027 0.000 0.530 90 R N 0.450 120.939 120.500 -0.018 0.000 2.575 90 R HA 0.405 4.737 4.340 -0.012 0.000 0.293 90 R C -2.514 173.778 176.300 -0.014 0.000 0.983 90 R CA -2.926 53.166 56.100 -0.014 0.000 0.887 90 R CB 1.882 32.175 30.300 -0.012 0.000 1.184 90 R HN -0.753 7.472 8.270 -0.021 0.033 0.445 91 P HA 0.038 4.454 4.420 -0.006 0.000 0.258 91 P C -1.059 176.240 177.300 -0.002 0.000 1.214 91 P CA 0.201 63.298 63.100 -0.004 0.000 0.872 91 P CB -0.527 31.173 31.700 -0.000 0.000 0.890 92 K N 5.478 125.874 120.400 -0.007 0.000 2.562 92 K HA 0.022 4.345 4.320 0.004 0.000 0.267 92 K C -1.760 174.826 176.600 -0.023 0.000 0.938 92 K CA -0.483 55.799 56.287 -0.009 0.000 0.840 92 K CB 2.294 34.784 32.500 -0.017 0.000 1.390 92 K HN -0.083 8.159 8.250 -0.013 0.000 0.428 93 L N 4.817 126.022 121.223 -0.030 0.000 2.785 93 L HA -0.197 4.057 4.340 -0.143 0.000 0.590 93 L C -1.121 175.713 176.870 -0.060 0.000 1.000 93 L CA 0.543 55.330 54.840 -0.089 0.000 1.306 93 L CB 0.233 42.232 42.059 -0.100 0.000 1.738 93 L HN 0.260 8.482 8.230 -0.013 0.000 0.846 94 H N 3.334 122.397 119.070 -0.012 0.000 2.465 94 H HA -0.047 4.497 4.556 -0.021 0.000 0.289 94 H C -0.239 175.091 175.328 0.003 0.000 1.022 94 H CA 0.045 56.087 56.048 -0.010 0.000 1.340 94 H CB 0.407 30.168 29.762 -0.002 0.000 1.437 94 H HN 0.138 8.204 8.280 -0.357 0.000 0.539 95 A N 2.124 124.815 122.820 -0.215 0.000 1.900 95 A HA -0.165 4.104 4.320 -0.086 0.000 0.251 95 A C -0.291 177.373 177.584 0.133 0.000 1.334 95 A CA 0.377 52.403 52.037 -0.017 0.000 0.728 95 A CB -1.359 17.688 19.000 0.079 0.000 1.197 95 A HN 0.122 7.863 8.150 -0.681 0.000 0.278 96 V N 0.000 120.019 119.914 0.174 0.000 2.409 96 V HA 0.000 4.207 4.120 0.145 0.000 0.244 96 V CA 0.000 62.395 62.300 0.158 0.000 1.235 96 V CB 0.000 31.929 31.823 0.177 0.000 1.184 96 V HN 0.000 8.279 8.190 0.148 0.000 0.556