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 1xn9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIKIIKDKK NPLLNRRELD FIVKYEGSTP SRNDVRNKLA AMLNAPLELL DATA SEQUENCE VIQRIKTEYG MQESKGYAKL YEDADRMKQV EQEYVLKRNA VPGSETEGEE DATA SEQUENCE A 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 4.556 4.480 0.127 0.000 0.227 1 M C 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.665 32.600 0.108 0.000 1.302 2 D N 0.231 120.698 120.400 0.112 0.000 2.362 2 D HA 0.548 5.225 4.640 0.061 0.000 0.247 2 D C -1.462 174.905 176.300 0.112 0.000 1.050 2 D CA -0.860 53.191 54.000 0.085 0.000 0.839 2 D CB 3.074 43.914 40.800 0.067 0.000 1.283 2 D HN 0.515 8.861 8.370 0.157 0.118 0.477 3 I N -0.046 120.578 120.570 0.091 0.000 2.608 3 I HA 0.644 5.161 4.170 0.219 -0.216 0.295 3 I C -1.070 175.107 176.117 0.100 0.000 1.049 3 I CA -1.687 59.696 61.300 0.138 0.000 1.063 3 I CB 3.974 42.022 38.000 0.080 0.000 1.248 3 I HN 0.288 8.533 8.210 0.057 0.000 0.424 4 K N 4.512 125.002 120.400 0.149 0.000 2.545 4 K HA 0.404 4.757 4.320 0.056 0.000 0.252 4 K C -1.367 175.306 176.600 0.122 0.000 0.948 4 K CA -1.478 54.864 56.287 0.093 0.000 0.827 4 K CB 2.001 34.538 32.500 0.062 0.000 1.128 4 K HN 0.151 8.550 8.250 0.249 0.000 0.429 5 I N 6.199 126.808 120.570 0.065 0.000 2.576 5 I HA -0.245 3.991 4.170 0.111 0.000 0.288 5 I C 0.032 176.179 176.117 0.050 0.000 1.126 5 I CA 0.951 62.286 61.300 0.059 0.000 1.362 5 I CB -0.915 37.087 38.000 0.003 0.000 1.419 5 I HN 0.571 8.800 8.210 0.032 0.000 0.533 6 I N 8.644 129.250 120.570 0.059 0.000 2.094 6 I HA -0.253 3.926 4.170 0.016 0.000 0.234 6 I C 0.647 176.775 176.117 0.018 0.000 1.063 6 I CA 2.227 63.538 61.300 0.019 0.000 1.328 6 I CB 0.223 38.210 38.000 -0.022 0.000 1.058 6 I HN 0.706 8.866 8.210 0.103 0.111 0.400 7 K N -3.784 116.630 120.400 0.022 0.000 2.533 7 K HA 0.282 4.614 4.320 0.021 0.000 0.272 7 K C -2.487 174.133 176.600 0.034 0.000 0.985 7 K CA -0.977 55.326 56.287 0.027 0.000 0.876 7 K CB 4.075 36.595 32.500 0.032 0.000 1.452 7 K HN -0.584 7.679 8.250 0.022 0.000 0.439 8 D N 1.281 121.697 120.400 0.026 0.000 2.469 8 D HA 0.229 4.888 4.640 0.032 0.000 0.251 8 D C -1.462 174.850 176.300 0.020 0.000 1.173 8 D CA -0.680 53.333 54.000 0.022 0.000 0.882 8 D CB 1.137 41.941 40.800 0.007 0.000 1.129 8 D HN 0.134 8.517 8.370 0.021 0.000 0.549 9 K N 5.524 125.941 120.400 0.028 0.000 2.110 9 K HA 0.191 4.519 4.320 0.015 0.000 0.263 9 K C -1.152 175.445 176.600 -0.005 0.000 0.975 9 K CA -1.077 55.221 56.287 0.018 0.000 0.895 9 K CB 1.925 34.444 32.500 0.033 0.000 1.060 9 K HN 0.656 8.818 8.250 0.042 0.114 0.448 10 K N 2.921 123.314 120.400 -0.011 0.000 2.203 10 K HA 0.062 4.358 4.320 -0.039 0.000 0.251 10 K C -1.261 175.320 176.600 -0.031 0.000 0.944 10 K CA -0.982 55.290 56.287 -0.026 0.000 0.829 10 K CB 1.670 34.159 32.500 -0.019 0.000 1.125 10 K HN 0.153 8.400 8.250 -0.005 0.000 0.430 11 N N 4.676 123.346 118.700 -0.050 0.000 2.653 11 N HA 0.348 5.070 4.740 -0.029 0.000 0.261 11 N C -2.178 173.304 175.510 -0.047 0.000 1.216 11 N CA -2.242 50.779 53.050 -0.047 0.000 0.784 11 N CB 1.183 39.631 38.487 -0.065 0.000 1.327 11 N HN -0.095 8.246 8.380 -0.065 0.000 0.539 12 P HA 0.165 4.575 4.420 -0.018 0.000 0.231 12 P C -0.046 177.251 177.300 -0.005 0.000 1.168 12 P CA 0.849 63.941 63.100 -0.014 0.000 0.779 12 P CB 0.885 32.580 31.700 -0.007 0.000 0.844 13 L N -3.187 118.033 121.223 -0.005 0.000 1.961 13 L HA -0.351 3.995 4.340 0.010 0.000 0.210 13 L C 1.788 178.668 176.870 0.016 0.000 1.072 13 L CA 2.309 57.153 54.840 0.007 0.000 0.749 13 L CB -0.299 41.764 42.059 0.007 0.000 0.889 13 L HN -0.694 7.570 8.230 -0.010 -0.040 0.432 14 L N -6.896 114.332 121.223 0.009 0.000 2.313 14 L HA -0.253 4.121 4.340 0.058 0.000 0.214 14 L C 0.150 177.042 176.870 0.038 0.000 1.119 14 L CA 1.087 55.947 54.840 0.033 0.000 0.809 14 L CB 0.275 42.350 42.059 0.026 0.000 0.933 14 L HN 0.279 9.035 8.230 -0.008 -0.530 0.449 15 N N -4.359 114.332 118.700 -0.014 0.000 2.862 15 N HA -0.407 4.352 4.740 -0.018 -0.030 0.248 15 N C -1.899 173.534 175.510 -0.129 0.000 1.116 15 N CA 0.618 53.662 53.050 -0.010 0.000 0.727 15 N CB -0.826 37.705 38.487 0.073 0.000 1.083 15 N HN -0.139 8.241 8.380 -0.029 -0.018 0.555 16 R N -4.326 115.988 120.500 -0.310 0.000 3.084 16 R HA 0.394 4.266 4.340 -0.896 -0.070 0.234 16 R C -2.760 173.321 176.300 -0.365 0.000 1.433 16 R CA -2.135 53.538 56.100 -0.710 0.000 1.053 16 R CB 3.662 33.291 30.300 -1.117 0.000 1.449 16 R HN -0.492 7.653 8.270 -0.209 0.000 0.505 17 R N -0.922 119.367 120.500 -0.353 0.000 2.508 17 R HA 0.233 4.581 4.340 -0.120 -0.080 0.283 17 R C -1.396 174.855 176.300 -0.082 0.000 1.120 17 R CA -0.672 55.336 56.100 -0.153 0.000 0.958 17 R CB 2.959 33.200 30.300 -0.099 0.000 1.215 17 R HN 0.296 8.266 8.270 -0.500 0.000 0.427 18 E N 6.850 127.037 120.200 -0.023 0.000 2.001 18 E HA 0.303 4.836 4.350 0.078 -0.136 0.279 18 E C -1.230 175.432 176.600 0.103 0.000 1.045 18 E CA -0.835 55.604 56.400 0.064 0.000 0.833 18 E CB 0.206 29.951 29.700 0.076 0.000 1.077 18 E HN -0.064 8.279 8.360 -0.028 0.000 0.397 19 L N 6.388 127.683 121.223 0.120 0.000 2.307 19 L HA 0.570 5.119 4.340 0.080 -0.161 0.284 19 L C -1.308 175.648 176.870 0.143 0.000 1.023 19 L CA -0.709 54.194 54.840 0.105 0.000 0.810 19 L CB 1.690 43.780 42.059 0.051 0.000 1.231 19 L HN 0.159 8.466 8.230 0.129 0.000 0.423 20 D N 0.912 121.348 120.400 0.059 0.000 2.350 20 D HA 0.369 4.812 4.640 -0.329 0.000 0.245 20 D C -1.572 174.770 176.300 0.070 0.000 1.036 20 D CA -1.123 52.782 54.000 -0.160 0.000 0.848 20 D CB 3.965 44.554 40.800 -0.353 0.000 1.307 20 D HN 0.312 8.716 8.370 0.057 0.000 0.469 21 F N -1.888 117.908 119.950 -0.256 0.000 2.741 21 F HA 0.784 5.419 4.527 -0.119 -0.180 0.313 21 F C -2.900 172.823 175.800 -0.128 0.000 1.153 21 F CA -2.035 55.879 58.000 -0.144 0.000 0.931 21 F CB 3.133 42.077 39.000 -0.093 0.000 1.335 21 F HN -0.371 7.607 8.300 -0.537 0.000 0.460 22 I N -1.463 119.084 120.570 -0.038 0.000 2.465 22 I HA 0.199 4.193 4.170 -0.293 0.000 0.291 22 I C -1.394 174.759 176.117 0.060 0.000 1.014 22 I CA -1.988 59.245 61.300 -0.111 0.000 1.093 22 I CB 2.450 40.413 38.000 -0.062 0.000 1.267 22 I HN -0.064 8.235 8.210 0.149 0.000 0.431 23 V N 7.612 127.542 119.914 0.027 0.000 2.394 23 V HA 0.632 5.087 4.120 0.220 -0.203 0.282 23 V C -0.866 175.348 176.094 0.200 0.000 1.031 23 V CA -2.185 60.216 62.300 0.170 0.000 0.881 23 V CB 0.574 32.505 31.823 0.180 0.000 0.982 23 V HN 1.114 9.144 8.190 -0.081 0.111 0.451 24 K N 6.581 127.106 120.400 0.209 0.000 2.375 24 K HA 0.539 4.863 4.320 0.008 0.000 0.249 24 K C -1.499 175.256 176.600 0.259 0.000 0.942 24 K CA -1.375 54.984 56.287 0.122 0.000 0.806 24 K CB 4.031 36.538 32.500 0.011 0.000 1.227 24 K HN 1.042 9.289 8.250 0.191 0.117 0.430 25 Y N -0.812 119.493 120.300 0.007 0.000 2.750 25 Y HA 0.332 4.888 4.550 0.009 0.000 0.335 25 Y C -1.569 174.334 175.900 0.005 0.000 1.252 25 Y CA -1.167 56.938 58.100 0.008 0.000 1.064 25 Y CB 1.909 40.373 38.460 0.008 0.000 1.321 25 Y HN -0.166 7.790 8.280 -0.541 0.000 0.451 26 E N 1.647 121.935 120.200 0.146 0.000 3.303 26 E HA 0.160 4.490 4.350 -0.035 0.000 0.215 26 E C -0.624 176.051 176.600 0.125 0.000 1.181 26 E CA -0.210 56.225 56.400 0.058 0.000 0.998 26 E CB -0.318 29.398 29.700 0.026 0.000 1.312 26 E HN 0.482 8.971 8.360 0.216 0.000 0.412 27 G N 0.514 109.446 108.800 0.219 0.000 2.347 27 G HA2 -0.216 3.817 3.960 0.122 0.000 0.224 27 G HA3 -0.216 3.818 3.960 0.125 0.000 0.224 27 G C -1.950 173.092 174.900 0.237 0.000 1.318 27 G CA -0.586 44.621 45.100 0.178 0.000 1.016 27 G HN -0.622 7.853 8.290 0.307 0.000 0.469 28 S N 0.764 116.526 115.700 0.103 0.000 2.642 28 S HA -0.153 4.342 4.470 0.042 0.000 0.308 28 S C 0.001 174.533 174.600 -0.113 0.000 1.255 28 S CA 1.225 59.439 58.200 0.023 0.000 1.057 28 S CB 0.239 63.433 63.200 -0.009 0.000 0.785 28 S HN -0.010 8.344 8.310 0.073 0.000 0.500 29 T N 4.908 119.332 114.554 -0.216 0.000 2.932 29 T HA -0.009 3.430 4.350 -1.518 0.000 0.312 29 T C -1.336 173.092 174.700 -0.454 0.000 1.071 29 T CA -0.902 60.826 62.100 -0.620 0.000 1.128 29 T CB 0.312 68.982 68.868 -0.329 0.000 0.984 29 T HN -0.062 8.125 8.240 -0.088 0.000 0.549 30 P HA 0.150 4.447 4.420 -0.206 0.000 0.276 30 P C -1.730 175.471 177.300 -0.165 0.000 1.252 30 P CA -0.799 62.139 63.100 -0.271 0.000 0.802 30 P CB 1.001 32.569 31.700 -0.220 0.000 1.035 31 S N 0.886 116.530 115.700 -0.094 0.000 2.541 31 S HA 0.156 4.588 4.470 -0.064 0.000 0.283 31 S C 1.073 175.657 174.600 -0.026 0.000 1.196 31 S CA -1.014 57.153 58.200 -0.056 0.000 1.062 31 S CB 1.865 65.039 63.200 -0.042 0.000 1.009 31 S HN 0.050 8.312 8.310 -0.080 0.000 0.502 32 R N 4.923 125.417 120.500 -0.010 0.000 2.133 32 R HA -0.439 3.927 4.340 0.043 0.000 0.247 32 R C 2.101 178.413 176.300 0.019 0.000 1.151 32 R CA 4.296 60.409 56.100 0.021 0.000 0.971 32 R CB -0.315 29.998 30.300 0.022 0.000 0.866 32 R HN 0.803 9.062 8.270 -0.018 0.000 0.447 33 N N -2.113 116.588 118.700 0.002 0.000 2.142 33 N HA -0.244 4.497 4.740 0.002 0.000 0.186 33 N C 2.013 177.519 175.510 -0.007 0.000 1.023 33 N CA 3.419 56.468 53.050 -0.003 0.000 0.852 33 N CB -0.614 37.867 38.487 -0.009 0.000 0.998 33 N HN 0.224 8.588 8.380 -0.006 0.012 0.424 34 D N 1.091 121.484 120.400 -0.012 0.000 2.117 34 D HA -0.192 4.438 4.640 -0.017 0.000 0.197 34 D C 2.585 178.879 176.300 -0.010 0.000 0.987 34 D CA 3.276 57.267 54.000 -0.016 0.000 0.829 34 D CB -0.087 40.698 40.800 -0.025 0.000 0.961 34 D HN -0.160 8.091 8.370 -0.016 0.109 0.460 35 V N -0.032 119.887 119.914 0.009 0.000 2.358 35 V HA -0.483 3.648 4.120 0.019 0.000 0.246 35 V C 1.786 177.862 176.094 -0.030 0.000 1.047 35 V CA 3.629 65.947 62.300 0.029 0.000 1.035 35 V CB -0.749 31.157 31.823 0.139 0.000 0.658 35 V HN 0.349 8.547 8.190 0.014 0.000 0.452 36 R N 0.245 120.740 120.500 -0.008 0.000 2.080 36 R HA -0.423 3.889 4.340 -0.046 0.000 0.236 36 R C 2.321 178.592 176.300 -0.048 0.000 1.137 36 R CA 4.258 60.342 56.100 -0.027 0.000 0.943 36 R CB -0.440 29.860 30.300 0.000 0.000 0.846 36 R HN 0.494 8.584 8.270 0.014 0.188 0.431 37 N N -1.701 116.979 118.700 -0.033 0.000 2.149 37 N HA -0.271 4.451 4.740 -0.030 0.000 0.188 37 N C 1.927 177.409 175.510 -0.048 0.000 1.019 37 N CA 3.308 56.337 53.050 -0.034 0.000 0.857 37 N CB -0.330 38.143 38.487 -0.024 0.000 0.997 37 N HN 0.279 8.537 8.380 -0.022 0.108 0.426 38 K N 1.029 121.395 120.400 -0.057 0.000 2.002 38 K HA -0.260 4.030 4.320 -0.051 0.000 0.209 38 K C 2.330 178.863 176.600 -0.111 0.000 1.048 38 K CA 3.153 59.398 56.287 -0.069 0.000 0.930 38 K CB -0.030 32.436 32.500 -0.057 0.000 0.714 38 K HN -0.429 7.693 8.250 -0.049 0.099 0.438 39 L N -0.643 120.476 121.223 -0.173 0.000 1.994 39 L HA -0.325 3.862 4.340 -0.254 0.000 0.208 39 L C 1.787 178.576 176.870 -0.135 0.000 1.071 39 L CA 3.818 58.519 54.840 -0.232 0.000 0.745 39 L CB -0.050 41.784 42.059 -0.375 0.000 0.892 39 L HN 0.352 8.365 8.230 -0.177 0.111 0.431 40 A N -1.778 120.984 122.820 -0.096 0.000 1.958 40 A HA -0.463 3.826 4.320 -0.052 0.000 0.221 40 A C 1.690 179.244 177.584 -0.050 0.000 1.178 40 A CA 3.181 55.183 52.037 -0.058 0.000 0.642 40 A CB -1.006 17.971 19.000 -0.038 0.000 0.816 40 A HN 0.807 8.783 8.150 -0.094 0.117 0.453 41 A N -2.765 120.022 122.820 -0.054 0.000 1.930 41 A HA -0.237 4.064 4.320 -0.033 0.000 0.215 41 A C 1.590 179.146 177.584 -0.047 0.000 1.176 41 A CA 2.135 54.146 52.037 -0.043 0.000 0.632 41 A CB -0.330 18.648 19.000 -0.038 0.000 0.819 41 A HN -0.325 7.678 8.150 -0.062 0.110 0.445 42 M N -2.009 117.551 119.600 -0.067 0.000 2.099 42 M HA -0.323 4.126 4.480 -0.051 0.000 0.262 42 M C 1.835 178.101 176.300 -0.058 0.000 1.067 42 M CA 3.142 58.401 55.300 -0.067 0.000 1.124 42 M CB 0.713 33.254 32.600 -0.099 0.000 1.353 42 M HN -0.259 7.767 8.290 -0.085 0.214 0.410 43 L N -5.943 115.240 121.223 -0.066 0.000 2.611 43 L HA -0.001 4.313 4.340 -0.043 0.000 0.229 43 L C -0.335 176.515 176.870 -0.034 0.000 1.137 43 L CA -0.250 54.561 54.840 -0.049 0.000 0.901 43 L CB -0.937 41.089 42.059 -0.056 0.000 1.098 43 L HN 0.292 8.355 8.230 -0.081 0.118 0.456 44 N N -5.422 113.258 118.700 -0.033 0.000 2.701 44 N HA -0.413 4.360 4.740 -0.024 -0.047 0.250 44 N C -1.107 174.393 175.510 -0.017 0.000 1.046 44 N CA 1.205 54.241 53.050 -0.023 0.000 0.733 44 N CB -2.305 36.172 38.487 -0.018 0.000 0.973 44 N HN -0.178 8.036 8.380 -0.040 0.142 0.541 45 A N -0.861 121.948 122.820 -0.019 0.000 2.288 45 A HA 0.375 4.694 4.320 -0.003 0.000 0.328 45 A C -2.869 174.712 177.584 -0.005 0.000 1.123 45 A CA -2.222 49.811 52.037 -0.007 0.000 0.861 45 A CB 1.499 20.497 19.000 -0.004 0.000 1.272 45 A HN -0.151 7.886 8.150 -0.028 0.097 0.490 46 P HA 0.114 4.534 4.420 -0.000 0.000 0.275 46 P C -0.297 177.008 177.300 0.009 0.000 1.228 46 P CA -0.577 62.527 63.100 0.006 0.000 0.786 46 P CB 1.197 32.903 31.700 0.011 0.000 0.927 47 L N 2.611 123.834 121.223 0.001 0.000 2.044 47 L HA -0.287 4.054 4.340 0.002 0.000 0.205 47 L C 1.642 178.515 176.870 0.004 0.000 1.075 47 L CA 3.329 58.170 54.840 0.001 0.000 0.747 47 L CB -0.185 41.870 42.059 -0.006 0.000 0.903 47 L HN 0.244 8.472 8.230 -0.003 0.000 0.435 48 E N -0.614 119.584 120.200 -0.004 0.000 2.147 48 E HA -0.351 3.985 4.350 -0.022 0.000 0.199 48 E C 0.728 177.315 176.600 -0.022 0.000 1.005 48 E CA 2.605 58.995 56.400 -0.017 0.000 0.810 48 E CB -1.045 28.642 29.700 -0.021 0.000 0.736 48 E HN 0.288 8.645 8.360 -0.005 0.000 0.460 49 L N -2.375 118.855 121.223 0.012 0.000 2.240 49 L HA 0.014 4.350 4.340 -0.006 0.000 0.211 49 L C 0.351 177.304 176.870 0.139 0.000 1.106 49 L CA 0.573 55.449 54.840 0.060 0.000 0.793 49 L CB -0.026 42.092 42.059 0.098 0.000 0.927 49 L HN -0.455 7.781 8.230 0.018 0.005 0.446 50 L N -1.079 120.195 121.223 0.086 0.000 2.319 50 L HA 0.005 4.612 4.340 0.146 -0.179 0.280 50 L C -0.996 175.926 176.870 0.086 0.000 1.099 50 L CA 0.163 55.060 54.840 0.095 0.000 0.828 50 L CB 1.001 43.083 42.059 0.038 0.000 1.150 50 L HN -0.733 7.368 8.230 0.048 0.158 0.442 51 V N 2.847 122.840 119.914 0.131 0.000 3.040 51 V HA 0.315 4.475 4.120 0.067 0.000 0.312 51 V C -1.364 174.806 176.094 0.128 0.000 1.115 51 V CA -2.205 60.160 62.300 0.108 0.000 0.998 51 V CB 4.112 36.002 31.823 0.112 0.000 1.042 51 V HN 0.544 8.729 8.190 0.176 0.110 0.433 52 I N 2.117 122.751 120.570 0.106 0.000 2.406 52 I HA 0.332 4.736 4.170 0.173 -0.130 0.290 52 I C 0.179 176.358 176.117 0.103 0.000 0.999 52 I CA -1.433 59.944 61.300 0.129 0.000 1.124 52 I CB 0.523 38.596 38.000 0.122 0.000 1.289 52 I HN 0.139 8.396 8.210 0.077 0.000 0.441 53 Q N 8.441 128.315 119.800 0.125 0.000 1.990 53 Q HA -0.231 4.144 4.340 0.058 0.000 0.200 53 Q C -0.339 175.694 176.000 0.055 0.000 0.980 53 Q CA 2.898 58.750 55.803 0.082 0.000 0.832 53 Q CB 1.003 29.795 28.738 0.089 0.000 0.897 53 Q HN 0.909 9.163 8.270 0.173 0.119 0.427 54 R N -5.496 115.048 120.500 0.073 0.000 3.737 54 R HA 0.037 4.396 4.340 0.032 0.000 0.240 54 R C -2.217 174.105 176.300 0.038 0.000 1.044 54 R CA 0.281 56.406 56.100 0.042 0.000 1.164 54 R CB 1.645 31.957 30.300 0.020 0.000 1.244 54 R HN -0.598 7.739 8.270 0.112 0.000 0.537 55 I N 4.136 124.713 120.570 0.011 0.000 2.440 55 I HA 0.464 4.800 4.170 -0.043 -0.191 0.294 55 I C -0.540 175.562 176.117 -0.025 0.000 0.995 55 I CA -0.653 60.635 61.300 -0.021 0.000 1.306 55 I CB 1.649 39.636 38.000 -0.022 0.000 1.407 55 I HN 0.190 8.407 8.210 0.010 0.000 0.501 56 K N 7.761 128.138 120.400 -0.039 0.000 2.502 56 K HA 0.373 4.668 4.320 -0.041 0.000 0.254 56 K C -1.563 175.008 176.600 -0.047 0.000 0.947 56 K CA -0.930 55.333 56.287 -0.039 0.000 0.834 56 K CB 2.662 35.148 32.500 -0.023 0.000 1.112 56 K HN 1.140 9.230 8.250 -0.061 0.124 0.427 57 T N 7.350 121.868 114.554 -0.060 0.000 2.845 57 T HA 0.096 4.446 4.350 0.000 0.000 0.288 57 T C -0.214 174.411 174.700 -0.125 0.000 0.980 57 T CA -0.351 61.718 62.100 -0.051 0.000 1.071 57 T CB 0.716 69.564 68.868 -0.035 0.000 0.941 57 T HN 0.374 8.570 8.240 -0.074 0.000 0.487 58 E N 4.426 124.577 120.200 -0.082 0.000 2.385 58 E HA 0.078 4.358 4.350 -0.117 0.000 0.254 58 E C -0.248 176.266 176.600 -0.143 0.000 1.228 58 E CA -1.188 55.158 56.400 -0.091 0.000 0.956 58 E CB 1.113 30.805 29.700 -0.013 0.000 1.116 58 E HN -0.024 8.319 8.360 -0.027 0.000 0.507 59 Y N -1.109 119.193 120.300 0.003 0.000 2.383 59 Y HA -0.079 4.477 4.550 0.011 0.000 0.344 59 Y C 0.325 176.220 175.900 -0.008 0.000 0.986 59 Y CA 0.047 58.148 58.100 0.002 0.000 1.175 59 Y CB 0.346 38.806 38.460 0.001 0.000 1.152 59 Y HN -0.036 8.365 8.280 0.203 0.000 0.511 60 G N 5.647 114.526 108.800 0.132 0.000 2.421 60 G HA2 -0.333 3.652 3.960 0.041 0.000 0.300 60 G HA3 -0.333 3.672 3.960 0.075 0.000 0.300 60 G C 0.021 174.933 174.900 0.020 0.000 0.974 60 G CA 0.949 46.088 45.100 0.065 0.000 1.062 60 G HN 0.569 8.928 8.290 0.116 0.000 0.514 61 M N -1.479 118.113 119.600 -0.013 0.000 2.300 61 M HA 0.066 4.522 4.480 -0.041 0.000 0.313 61 M C -0.738 175.473 176.300 -0.149 0.000 0.988 61 M CA -0.600 54.669 55.300 -0.052 0.000 1.012 61 M CB 1.060 33.647 32.600 -0.021 0.000 1.586 61 M HN -0.529 7.755 8.290 -0.015 -0.004 0.562 62 Q N -3.626 116.040 119.800 -0.223 0.000 2.417 62 Q HA -0.317 3.614 4.340 -0.682 0.000 0.350 62 Q C -1.371 174.233 176.000 -0.660 0.000 1.364 62 Q CA 0.892 56.361 55.803 -0.557 0.000 1.024 62 Q CB -2.209 26.258 28.738 -0.452 0.000 1.235 62 Q HN -0.012 8.173 8.270 -0.141 0.000 0.388 63 E N -1.968 118.006 120.200 -0.376 0.000 2.388 63 E HA 0.401 4.815 4.350 -0.152 -0.155 0.289 63 E C -2.241 174.397 176.600 0.062 0.000 0.944 63 E CA -0.224 56.096 56.400 -0.133 0.000 0.792 63 E CB 3.523 33.160 29.700 -0.104 0.000 1.239 63 E HN -0.163 8.072 8.360 -0.208 0.000 0.412 64 S N 6.058 121.857 115.700 0.166 0.000 2.538 64 S HA 0.736 5.368 4.470 0.030 -0.145 0.288 64 S C -2.032 172.533 174.600 -0.059 0.000 1.108 64 S CA -0.662 57.585 58.200 0.078 0.000 0.971 64 S CB 3.680 66.954 63.200 0.124 0.000 1.041 64 S HN 1.045 9.369 8.310 0.220 0.117 0.483 65 K N 2.945 123.263 120.400 -0.137 0.000 2.267 65 K HA 0.496 4.538 4.320 -0.462 0.000 0.246 65 K C -1.738 174.674 176.600 -0.314 0.000 0.954 65 K CA -2.084 54.017 56.287 -0.309 0.000 0.824 65 K CB 3.759 36.106 32.500 -0.255 0.000 1.167 65 K HN 0.570 8.765 8.250 -0.092 0.000 0.431 66 G N 0.225 108.687 108.800 -0.564 0.000 2.715 66 G HA2 0.216 4.311 3.960 -0.072 0.000 0.297 66 G HA3 0.216 4.065 3.960 -0.184 0.000 0.297 66 G C -2.164 172.553 174.900 -0.305 0.000 1.386 66 G CA 0.781 45.708 45.100 -0.290 0.000 1.157 66 G HN -0.512 7.180 8.290 -0.997 0.000 0.585 67 Y N 2.573 122.829 120.300 -0.072 0.000 2.335 67 Y HA -0.045 4.671 4.550 0.083 -0.116 0.331 67 Y C -0.975 175.017 175.900 0.153 0.000 1.094 67 Y CA 1.253 59.384 58.100 0.051 0.000 1.253 67 Y CB 0.932 39.402 38.460 0.017 0.000 1.203 67 Y HN -0.328 8.167 8.280 0.358 0.000 0.508 68 A N 3.053 126.085 122.820 0.354 0.000 2.330 68 A HA 0.936 5.531 4.320 0.236 -0.134 0.329 68 A C -1.737 175.959 177.584 0.188 0.000 1.135 68 A CA -2.309 49.884 52.037 0.260 0.000 0.817 68 A CB 3.096 22.230 19.000 0.224 0.000 1.269 68 A HN 0.751 9.116 8.150 0.357 0.000 0.469 69 K N 0.005 120.505 120.400 0.167 0.000 2.483 69 K HA 0.821 5.405 4.320 0.050 -0.234 0.256 69 K C -1.244 175.448 176.600 0.154 0.000 0.961 69 K CA -1.492 54.875 56.287 0.132 0.000 0.873 69 K CB 2.413 35.050 32.500 0.229 0.000 1.107 69 K HN 0.898 9.117 8.250 0.180 0.139 0.432 70 L N 6.128 127.357 121.223 0.011 0.000 2.275 70 L HA 0.197 4.631 4.340 0.156 0.000 0.288 70 L C -2.133 174.697 176.870 -0.066 0.000 1.046 70 L CA -1.227 53.640 54.840 0.045 0.000 0.805 70 L CB 1.409 43.472 42.059 0.006 0.000 1.193 70 L HN 0.554 8.641 8.230 -0.052 0.112 0.426 71 Y N 5.202 125.507 120.300 0.008 0.000 2.528 71 Y HA 0.123 4.796 4.550 0.011 -0.117 0.335 71 Y C -0.174 175.729 175.900 0.004 0.000 1.093 71 Y CA -0.770 57.335 58.100 0.008 0.000 1.134 71 Y CB 3.277 41.741 38.460 0.008 0.000 1.253 71 Y HN -0.448 8.056 8.280 0.372 0.000 0.478 72 E N -0.523 119.766 120.200 0.148 0.000 2.318 72 E HA -0.062 4.328 4.350 0.065 0.000 0.193 72 E C -0.658 175.995 176.600 0.088 0.000 0.998 72 E CA 1.460 57.911 56.400 0.085 0.000 0.859 72 E CB 1.176 30.906 29.700 0.050 0.000 0.812 72 E HN 0.348 8.797 8.360 0.148 0.000 0.492 73 D N -3.118 117.355 120.400 0.123 0.000 2.655 73 D HA 0.138 4.810 4.640 0.053 0.000 0.229 73 D C -0.883 175.450 176.300 0.055 0.000 1.229 73 D CA -0.298 53.746 54.000 0.074 0.000 0.807 73 D CB 2.561 43.394 40.800 0.055 0.000 1.514 73 D HN -0.730 7.735 8.370 0.194 0.021 0.444 74 A N 0.794 123.615 122.820 0.002 0.000 1.930 74 A HA -0.184 4.064 4.320 -0.119 0.000 0.215 74 A C 0.908 178.461 177.584 -0.051 0.000 1.176 74 A CA 2.950 54.952 52.037 -0.058 0.000 0.632 74 A CB -0.005 18.964 19.000 -0.051 0.000 0.819 74 A HN 0.493 8.646 8.150 0.005 0.000 0.445 75 D N -1.276 119.116 120.400 -0.014 0.000 2.172 75 D HA -0.286 4.345 4.640 -0.014 0.000 0.196 75 D C 2.077 178.379 176.300 0.004 0.000 0.999 75 D CA 3.292 57.289 54.000 -0.005 0.000 0.856 75 D CB -0.548 40.257 40.800 0.008 0.000 0.934 75 D HN 0.235 8.604 8.370 -0.002 0.000 0.453 76 R N -1.674 118.843 120.500 0.029 0.000 2.062 76 R HA -0.131 4.245 4.340 0.059 0.000 0.229 76 R C 2.133 178.457 176.300 0.040 0.000 1.128 76 R CA 2.266 58.408 56.100 0.071 0.000 0.960 76 R CB -0.652 29.737 30.300 0.149 0.000 0.855 76 R HN -0.204 8.081 8.270 0.040 0.008 0.432 77 M N 1.251 120.794 119.600 -0.095 0.000 2.144 77 M HA -0.417 3.798 4.480 -0.442 0.000 0.260 77 M C 1.890 178.079 176.300 -0.185 0.000 1.067 77 M CA 4.297 59.359 55.300 -0.396 0.000 1.095 77 M CB -0.270 31.892 32.600 -0.728 0.000 1.365 77 M HN -0.592 7.578 8.290 -0.088 0.067 0.406 78 K N -1.449 118.887 120.400 -0.106 0.000 1.991 78 K HA -0.351 3.927 4.320 -0.070 0.000 0.207 78 K C 2.534 179.125 176.600 -0.015 0.000 1.045 78 K CA 3.224 59.477 56.287 -0.058 0.000 0.937 78 K CB -0.385 32.090 32.500 -0.043 0.000 0.720 78 K HN 0.097 8.281 8.250 -0.093 0.010 0.438 79 Q N -1.175 118.627 119.800 0.003 0.000 2.096 79 Q HA -0.290 4.062 4.340 0.021 0.000 0.204 79 Q C 2.898 178.925 176.000 0.046 0.000 0.982 79 Q CA 2.938 58.756 55.803 0.025 0.000 0.850 79 Q CB 0.030 28.786 28.738 0.030 0.000 0.901 79 Q HN -0.622 7.648 8.270 -0.000 0.000 0.422 80 V N 0.184 120.135 119.914 0.061 0.000 2.295 80 V HA -0.372 3.809 4.120 0.103 0.000 0.246 80 V C 2.091 178.239 176.094 0.090 0.000 1.049 80 V CA 3.899 66.259 62.300 0.101 0.000 1.024 80 V CB -0.208 31.726 31.823 0.184 0.000 0.648 80 V HN 0.821 8.918 8.190 0.053 0.125 0.447 81 E N -2.865 117.363 120.200 0.046 0.000 2.482 81 E HA -0.129 4.256 4.350 0.057 0.000 0.196 81 E C 0.655 177.292 176.600 0.062 0.000 1.047 81 E CA 1.306 57.729 56.400 0.039 0.000 0.869 81 E CB -0.560 29.130 29.700 -0.016 0.000 0.836 81 E HN -0.420 7.767 8.360 0.009 0.178 0.520 82 Q N -2.308 117.525 119.800 0.056 0.000 2.360 82 Q HA 0.021 4.392 4.340 0.052 0.000 0.202 82 Q C 1.305 177.345 176.000 0.067 0.000 0.915 82 Q CA 1.325 57.159 55.803 0.052 0.000 0.943 82 Q CB 0.402 29.157 28.738 0.029 0.000 1.064 82 Q HN -0.761 7.394 8.270 0.048 0.144 0.511 83 E N -0.077 120.180 120.200 0.096 0.000 2.158 83 E HA -0.160 4.220 4.350 0.050 0.000 0.191 83 E C 1.411 178.067 176.600 0.093 0.000 0.982 83 E CA 2.641 59.094 56.400 0.089 0.000 0.823 83 E CB 0.107 29.871 29.700 0.107 0.000 0.766 83 E HN -0.519 7.734 8.360 0.110 0.173 0.468 84 Y N -2.805 117.501 120.300 0.010 0.000 2.596 84 Y HA -0.064 4.491 4.550 0.007 0.000 0.316 84 Y C -0.775 175.128 175.900 0.004 0.000 1.156 84 Y CA 0.617 58.721 58.100 0.007 0.000 1.300 84 Y CB -0.623 37.843 38.460 0.009 0.000 1.130 84 Y HN 0.012 8.463 8.280 0.285 0.000 0.518 85 V N -2.579 117.384 119.914 0.083 0.000 3.477 85 V HA 0.087 4.246 4.120 0.065 0.000 0.297 85 V C -0.749 175.349 176.094 0.007 0.000 1.433 85 V CA 0.006 62.337 62.300 0.051 0.000 1.052 85 V CB 0.742 32.595 31.823 0.050 0.000 0.895 85 V HN -0.575 7.556 8.190 0.065 0.098 0.438 86 L N -1.405 119.805 121.223 -0.022 0.000 2.457 86 L HA 0.397 4.723 4.340 -0.024 0.000 0.252 86 L C -1.323 175.504 176.870 -0.071 0.000 1.132 86 L CA -0.320 54.499 54.840 -0.035 0.000 0.938 86 L CB -0.742 41.304 42.059 -0.022 0.000 1.246 86 L HN -0.850 7.314 8.230 -0.033 0.046 0.476 87 K N 1.645 122.001 120.400 -0.074 0.000 2.375 87 K HA 0.273 4.530 4.320 -0.106 0.000 0.249 87 K C -1.068 175.497 176.600 -0.058 0.000 0.942 87 K CA -0.825 55.404 56.287 -0.096 0.000 0.806 87 K CB 1.017 33.426 32.500 -0.151 0.000 1.227 87 K HN -0.196 8.023 8.250 -0.052 0.000 0.430 88 R N 0.801 121.269 120.500 -0.055 0.000 2.923 88 R HA 0.402 4.724 4.340 -0.030 0.000 0.252 88 R C -1.283 174.998 176.300 -0.033 0.000 1.130 88 R CA -0.747 55.331 56.100 -0.036 0.000 1.043 88 R CB 1.712 31.994 30.300 -0.030 0.000 1.205 88 R HN 0.633 8.864 8.270 -0.065 0.000 0.495 89 N N -0.885 117.801 118.700 -0.023 0.000 2.471 89 N HA 0.132 4.860 4.740 -0.020 0.000 0.264 89 N C -2.244 173.258 175.510 -0.013 0.000 1.493 89 N CA 0.135 53.174 53.050 -0.018 0.000 0.932 89 N CB 2.254 40.732 38.487 -0.014 0.000 1.405 89 N HN 0.277 8.645 8.380 -0.019 0.000 0.505 90 A N -0.195 122.617 122.820 -0.013 0.000 2.608 90 A HA 0.082 4.397 4.320 -0.009 0.000 0.292 90 A C -1.871 175.707 177.584 -0.010 0.000 1.066 90 A CA -0.235 51.796 52.037 -0.010 0.000 0.676 90 A CB 1.586 20.581 19.000 -0.008 0.000 1.277 90 A HN -0.457 7.683 8.150 -0.016 0.000 0.413 91 V N 1.745 121.654 119.914 -0.008 0.000 2.788 91 V HA -0.007 4.108 4.120 -0.009 0.000 0.307 91 V C -0.653 175.436 176.094 -0.008 0.000 1.069 91 V CA -1.092 61.204 62.300 -0.008 0.000 1.173 91 V CB 0.440 32.259 31.823 -0.006 0.000 0.925 91 V HN 0.126 8.312 8.190 -0.007 0.000 0.492 92 P HA 0.147 4.562 4.420 -0.009 0.000 0.318 92 P C -1.011 176.285 177.300 -0.006 0.000 1.309 92 P CA -0.666 62.430 63.100 -0.008 0.000 0.736 92 P CB 0.673 32.368 31.700 -0.009 0.000 1.440 93 G N -1.494 107.303 108.800 -0.006 0.000 2.913 93 G HA2 0.017 3.974 3.960 -0.005 0.000 0.145 93 G HA3 0.017 3.974 3.960 -0.005 0.000 0.145 93 G C -0.397 174.500 174.900 -0.004 0.000 1.801 93 G CA 0.650 45.747 45.100 -0.005 0.000 1.033 93 G HN 0.552 8.838 8.290 -0.006 0.000 0.495 94 S N -2.613 113.085 115.700 -0.004 0.000 4.205 94 S HA 0.318 4.786 4.470 -0.004 0.000 0.268 94 S C -1.607 172.991 174.600 -0.003 0.000 1.082 94 S CA -0.304 57.894 58.200 -0.004 0.000 1.431 94 S CB 1.011 64.209 63.200 -0.003 0.000 1.370 94 S HN 0.114 8.422 8.310 -0.004 0.000 0.740 95 E N 0.109 120.307 120.200 -0.003 0.000 2.422 95 E HA 0.275 4.623 4.350 -0.003 0.000 0.289 95 E C -2.303 174.295 176.600 -0.002 0.000 0.985 95 E CA -0.186 56.213 56.400 -0.003 0.000 0.812 95 E CB 2.158 31.856 29.700 -0.003 0.000 1.226 95 E HN 0.303 8.661 8.360 -0.003 0.000 0.419 96 T N 2.441 116.994 114.554 -0.002 0.000 3.610 96 T HA 0.196 4.545 4.350 -0.002 0.000 0.419 96 T C -2.197 172.502 174.700 -0.002 0.000 1.582 96 T CA -0.025 62.074 62.100 -0.002 0.000 1.146 96 T CB 0.944 69.811 68.868 -0.002 0.000 1.460 96 T HN 0.262 8.501 8.240 -0.002 0.000 0.465 97 E N 2.801 123.000 120.200 -0.001 0.000 2.363 97 E HA 0.624 4.973 4.350 -0.001 0.000 0.281 97 E C -1.832 174.767 176.600 -0.001 0.000 0.953 97 E CA -0.808 55.592 56.400 -0.001 0.000 0.778 97 E CB 2.353 32.052 29.700 -0.001 0.000 1.220 97 E HN 0.789 9.148 8.360 -0.001 0.000 0.431 98 G N 1.981 110.780 108.800 -0.001 0.000 2.352 98 G HA2 0.078 4.037 3.960 -0.001 0.000 0.303 98 G HA3 0.078 4.037 3.960 -0.001 0.000 0.303 98 G C -1.738 173.162 174.900 -0.001 0.000 1.593 98 G CA -0.461 44.638 45.100 -0.001 0.000 0.963 98 G HN 0.368 8.657 8.290 -0.001 0.000 0.685 99 E N -0.490 119.710 120.200 -0.001 0.000 2.417 99 E HA 0.725 5.075 4.350 -0.001 0.000 0.200 99 E C -1.147 175.453 176.600 -0.001 0.000 0.791 99 E CA -0.643 55.756 56.400 -0.001 0.000 0.911 99 E CB 2.550 32.249 29.700 -0.001 0.000 1.936 99 E HN 0.317 8.676 8.360 -0.001 0.000 0.395 100 E N -1.545 118.654 120.200 -0.001 0.000 2.381 100 E HA 0.492 4.842 4.350 -0.000 0.000 0.281 100 E C -2.232 174.367 176.600 -0.000 0.000 1.151 100 E CA -0.026 56.374 56.400 -0.000 0.000 0.904 100 E CB 1.897 31.596 29.700 -0.000 0.000 1.234 100 E HN 0.502 8.862 8.360 -0.001 0.000 0.427 101 A N 0.000 122.820 122.820 -0.000 0.000 2.254 101 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 101 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 101 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 101 A HN 0.000 8.150 8.150 -0.000 0.000 0.486