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 2k1z_1_A DATA FIRST_RESID 7 DATA SEQUENCE GTREFLTFEV PLNDSGSAGL GVSVKGNRSK ENHADLGIFV KSIINGGAAS DATA SEQUENCE KDGRLRVNDQ LIAVNGESLL GKANQEAMET LRRSMSTEGN KRGMIQLIVA DATA SEQUENCE RRIS 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.949 3.960 -0.019 0.000 0.244 7 G C 0.000 174.886 174.900 -0.024 0.000 0.946 7 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 8 T N 0.614 115.151 114.554 -0.028 0.000 2.841 8 T HA 0.381 4.719 4.350 -0.020 0.000 0.283 8 T C -1.364 173.310 174.700 -0.043 0.000 1.000 8 T CA -1.056 61.028 62.100 -0.026 0.000 0.977 8 T CB 2.013 70.871 68.868 -0.016 0.000 0.979 8 T HN -0.387 7.835 8.240 -0.031 0.000 0.446 9 R N 1.498 121.967 120.500 -0.052 0.000 2.888 9 R HA 0.716 5.195 4.340 -0.094 -0.195 0.266 9 R C -1.113 175.136 176.300 -0.084 0.000 1.020 9 R CA -1.474 54.568 56.100 -0.097 0.000 0.963 9 R CB 4.356 34.561 30.300 -0.157 0.000 1.197 9 R HN 0.275 8.524 8.270 -0.034 0.000 0.481 10 E N -0.704 119.421 120.200 -0.125 0.000 2.291 10 E HA 0.290 4.650 4.350 0.016 0.000 0.276 10 E C -1.320 175.213 176.600 -0.112 0.000 0.896 10 E CA -1.286 55.082 56.400 -0.053 0.000 0.774 10 E CB 2.605 32.306 29.700 0.001 0.000 1.227 10 E HN 0.497 8.740 8.360 -0.164 0.019 0.413 11 F N 2.799 122.729 119.950 -0.033 0.000 2.429 11 F HA 0.544 5.237 4.527 -0.063 -0.204 0.348 11 F C 0.573 176.307 175.800 -0.109 0.000 1.109 11 F CA 1.046 59.007 58.000 -0.065 0.000 1.232 11 F CB 1.145 40.108 39.000 -0.062 0.000 1.157 11 F HN 0.255 8.733 8.300 0.297 0.000 0.564 12 L N 2.265 123.464 121.223 -0.039 0.000 2.455 12 L HA 0.432 4.671 4.340 -0.168 0.000 0.264 12 L C -1.407 175.078 176.870 -0.641 0.000 0.968 12 L CA -0.996 53.656 54.840 -0.315 0.000 0.827 12 L CB 3.719 45.567 42.059 -0.351 0.000 1.317 12 L HN 0.919 9.040 8.230 -0.026 0.094 0.407 13 T N 3.599 117.798 114.554 -0.592 0.000 2.797 13 T HA 0.286 4.366 4.350 -0.451 0.000 0.279 13 T C -1.137 173.296 174.700 -0.445 0.000 0.991 13 T CA -0.036 61.786 62.100 -0.464 0.000 0.979 13 T CB 1.417 70.190 68.868 -0.157 0.000 0.943 13 T HN 0.182 8.196 8.240 -0.377 0.000 0.444 14 F N 5.112 125.085 119.950 0.038 0.000 2.539 14 F HA 0.238 4.781 4.527 0.026 0.000 0.318 14 F C -1.475 174.339 175.800 0.023 0.000 1.135 14 F CA -2.051 55.966 58.000 0.029 0.000 0.915 14 F CB 3.038 42.055 39.000 0.028 0.000 1.176 14 F HN 0.250 8.449 8.300 -0.169 0.000 0.440 15 E N 4.184 124.509 120.200 0.208 0.000 2.014 15 E HA 0.138 4.672 4.350 0.100 -0.124 0.275 15 E C -1.246 175.411 176.600 0.095 0.000 0.997 15 E CA -0.489 55.980 56.400 0.116 0.000 0.804 15 E CB -0.016 29.732 29.700 0.080 0.000 1.090 15 E HN 0.377 8.874 8.360 0.227 0.000 0.401 16 V N 3.967 123.931 119.914 0.084 0.000 2.333 16 V HA 0.334 4.826 4.120 0.047 -0.344 0.274 16 V C -1.972 174.145 176.094 0.038 0.000 1.028 16 V CA -4.707 57.627 62.300 0.056 0.000 0.851 16 V CB -0.127 31.731 31.823 0.058 0.000 1.000 16 V HN 0.502 8.746 8.190 0.090 0.000 0.456 17 P HA 0.317 4.907 4.420 0.022 -0.157 0.274 17 P C -1.026 176.283 177.300 0.016 0.000 1.470 17 P CA -0.897 62.216 63.100 0.021 0.000 1.001 17 P CB -1.005 30.705 31.700 0.018 0.000 1.332 18 L N 0.494 121.727 121.223 0.016 0.000 2.688 18 L HA 0.482 4.828 4.340 0.011 0.000 0.234 18 L C 0.645 177.521 176.870 0.010 0.000 1.192 18 L CA -1.162 53.685 54.840 0.013 0.000 0.984 18 L CB -1.483 40.584 42.059 0.014 0.000 1.232 18 L HN -0.506 7.735 8.230 0.019 0.000 0.465 19 N N 1.695 120.401 118.700 0.010 0.000 2.187 19 N HA -0.390 4.355 4.740 0.008 0.000 0.194 19 N C 0.179 175.693 175.510 0.006 0.000 1.002 19 N CA 2.625 55.680 53.050 0.008 0.000 0.882 19 N CB -0.253 38.239 38.487 0.008 0.000 1.003 19 N HN -0.137 8.130 8.380 0.011 0.120 0.443 20 D N -5.097 115.306 120.400 0.006 0.000 2.672 20 D HA 0.171 4.813 4.640 0.004 0.000 0.287 20 D C -0.910 175.393 176.300 0.004 0.000 1.559 20 D CA -0.546 53.456 54.000 0.005 0.000 0.796 20 D CB -0.692 40.110 40.800 0.004 0.000 1.181 20 D HN -0.185 8.146 8.370 0.006 0.043 0.458 21 S N -0.622 115.081 115.700 0.005 0.000 2.526 21 S HA 0.163 4.635 4.470 0.004 0.000 0.220 21 S C 2.069 176.672 174.600 0.006 0.000 1.017 21 S CA 0.688 58.891 58.200 0.005 0.000 0.930 21 S CB 1.271 64.475 63.200 0.006 0.000 0.856 21 S HN -0.169 7.998 8.310 0.007 0.147 0.497 22 G N 2.340 111.144 108.800 0.006 0.000 2.517 22 G HA2 -0.404 3.560 3.960 0.007 0.000 0.222 22 G HA3 -0.404 3.559 3.960 0.006 0.000 0.222 22 G C 0.861 175.764 174.900 0.005 0.000 1.109 22 G CA 1.962 47.065 45.100 0.006 0.000 0.746 22 G HN -0.458 7.836 8.290 0.007 0.000 0.576 23 S N -0.399 115.304 115.700 0.004 0.000 2.402 23 S HA -0.238 4.234 4.470 0.003 0.000 0.233 23 S C 0.617 175.219 174.600 0.003 0.000 1.030 23 S CA 1.928 60.130 58.200 0.003 0.000 1.003 23 S CB -0.050 63.151 63.200 0.002 0.000 0.813 23 S HN -0.307 7.965 8.310 0.004 0.041 0.477 24 A N -1.369 121.453 122.820 0.003 0.000 2.108 24 A HA 0.298 4.619 4.320 0.002 0.000 0.206 24 A C -0.238 177.348 177.584 0.004 0.000 1.212 24 A CA 0.087 52.126 52.037 0.003 0.000 0.843 24 A CB 1.440 20.442 19.000 0.003 0.000 0.902 24 A HN -0.161 7.847 8.150 0.004 0.144 0.477 25 G N -2.479 106.324 108.800 0.005 0.000 2.337 25 G HA2 -0.115 3.849 3.960 0.007 0.000 0.134 25 G HA3 -0.115 3.848 3.960 0.006 0.000 0.134 25 G C -0.350 174.555 174.900 0.009 0.000 1.052 25 G CA -0.456 44.647 45.100 0.007 0.000 0.737 25 G HN -0.368 7.838 8.290 0.005 0.087 0.485 26 L N -3.308 117.921 121.223 0.010 0.000 3.495 26 L HA -0.392 3.955 4.340 0.012 0.000 0.412 26 L C -0.721 176.155 176.870 0.009 0.000 0.717 26 L CA 1.248 56.096 54.840 0.012 0.000 2.795 26 L CB -0.471 41.599 42.059 0.018 0.000 0.936 26 L HN -0.564 7.570 8.230 0.008 0.101 0.674 27 G N -4.411 104.394 108.800 0.007 0.000 2.356 27 G HA2 -0.359 3.603 3.960 0.003 0.000 0.233 27 G HA3 -0.359 3.602 3.960 0.002 0.000 0.233 27 G C -1.856 173.047 174.900 0.004 0.000 1.105 27 G CA 0.082 45.184 45.100 0.004 0.000 0.861 27 G HN 0.293 8.479 8.290 0.007 0.108 0.493 28 V N -5.470 114.449 119.914 0.007 0.000 3.236 28 V HA 0.378 4.604 4.120 0.007 -0.101 0.287 28 V C -2.042 174.059 176.094 0.010 0.000 1.491 28 V CA -2.038 60.268 62.300 0.010 0.000 1.037 28 V CB 3.653 35.485 31.823 0.015 0.000 1.160 28 V HN -0.807 7.387 8.190 0.008 0.000 0.453 29 S N 2.612 118.319 115.700 0.012 0.000 2.532 29 S HA 0.411 4.884 4.470 0.005 0.000 0.299 29 S C -1.176 173.430 174.600 0.011 0.000 1.105 29 S CA -1.445 56.760 58.200 0.008 0.000 1.018 29 S CB 2.161 65.365 63.200 0.006 0.000 1.021 29 S HN 0.685 8.888 8.310 0.014 0.115 0.483 30 V N 2.439 122.352 119.914 -0.001 0.000 2.919 30 V HA 0.401 4.731 4.120 0.006 -0.207 0.316 30 V C -0.804 175.261 176.094 -0.048 0.000 1.077 30 V CA -1.760 60.531 62.300 -0.015 0.000 0.977 30 V CB 2.742 34.551 31.823 -0.023 0.000 1.039 30 V HN 0.355 8.542 8.190 -0.006 0.000 0.441 31 K N 1.629 121.974 120.400 -0.091 0.000 2.482 31 K HA 0.433 4.691 4.320 -0.104 0.000 0.251 31 K C -1.420 174.977 176.600 -0.339 0.000 0.936 31 K CA -1.466 54.742 56.287 -0.132 0.000 0.791 31 K CB 3.101 35.573 32.500 -0.046 0.000 1.213 31 K HN 0.523 8.720 8.250 -0.089 0.000 0.428 32 G N 2.584 111.209 108.800 -0.292 0.000 2.400 32 G HA2 0.543 4.225 3.960 -0.750 0.000 0.333 32 G HA3 0.543 4.335 3.960 -0.280 0.000 0.333 32 G C -1.552 173.194 174.900 -0.256 0.000 1.143 32 G CA -1.293 43.564 45.100 -0.405 0.000 0.914 32 G HN 0.147 8.331 8.290 -0.177 0.000 0.480 33 N N -0.733 117.822 118.700 -0.240 0.000 3.102 33 N HA 0.489 5.222 4.740 -0.010 0.000 0.299 33 N C -2.099 173.434 175.510 0.040 0.000 1.482 33 N CA -1.160 51.884 53.050 -0.010 0.000 0.785 33 N CB 4.548 43.131 38.487 0.160 0.000 1.680 33 N HN 0.149 8.284 8.380 -0.408 0.000 0.594 34 R N -3.791 116.747 120.500 0.063 0.000 2.817 34 R HA 0.379 4.943 4.340 0.068 -0.183 0.268 34 R C -1.125 175.197 176.300 0.037 0.000 1.027 34 R CA -1.421 54.710 56.100 0.053 0.000 0.928 34 R CB 1.851 32.175 30.300 0.041 0.000 1.228 34 R HN 0.242 8.548 8.270 0.060 0.000 0.469 35 S N -0.466 115.249 115.700 0.025 0.000 2.561 35 S HA -0.241 4.241 4.470 0.020 0.000 0.294 35 S C 0.420 175.003 174.600 -0.028 0.000 1.294 35 S CA 1.188 59.392 58.200 0.006 0.000 1.055 35 S CB 0.661 63.864 63.200 0.005 0.000 0.819 35 S HN 0.526 8.717 8.310 0.035 0.140 0.503 36 K N 3.802 124.189 120.400 -0.021 0.000 2.486 36 K HA -0.074 4.218 4.320 -0.047 0.000 0.194 36 K C 0.590 177.163 176.600 -0.046 0.000 1.033 36 K CA 1.246 57.512 56.287 -0.035 0.000 1.004 36 K CB -0.262 32.225 32.500 -0.020 0.000 0.798 36 K HN 0.462 8.706 8.250 -0.009 0.000 0.495 37 E N -2.326 117.851 120.200 -0.039 0.000 2.340 37 E HA -0.041 4.290 4.350 -0.032 0.000 0.198 37 E C -0.547 176.027 176.600 -0.042 0.000 0.961 37 E CA 1.461 57.841 56.400 -0.033 0.000 0.905 37 E CB 0.688 30.379 29.700 -0.015 0.000 0.884 37 E HN -0.507 7.769 8.360 -0.030 0.066 0.491 38 N N -2.923 115.745 118.700 -0.053 0.000 3.387 38 N HA 0.124 4.831 4.740 -0.054 0.000 0.322 38 N C -1.163 174.285 175.510 -0.104 0.000 1.588 38 N CA -0.906 52.116 53.050 -0.047 0.000 0.778 38 N CB 1.493 39.990 38.487 0.017 0.000 1.883 38 N HN -0.742 7.610 8.380 -0.047 0.000 0.628 39 H N -2.776 116.301 119.070 0.012 0.000 2.655 39 H HA 0.058 4.622 4.556 0.013 0.000 0.309 39 H C -0.852 174.484 175.328 0.013 0.000 1.180 39 H CA -0.055 56.001 56.048 0.012 0.000 1.087 39 H CB -0.581 29.186 29.762 0.008 0.000 1.494 39 H HN 0.172 8.542 8.280 0.150 0.000 0.515 40 A N 0.613 123.482 122.820 0.082 0.000 2.391 40 A HA 0.126 4.489 4.320 0.072 0.000 0.316 40 A C -0.687 176.932 177.584 0.058 0.000 1.381 40 A CA -1.319 50.757 52.037 0.065 0.000 0.998 40 A CB -0.052 18.975 19.000 0.045 0.000 1.147 40 A HN -0.821 7.282 8.150 0.040 0.071 0.545 41 D N 5.040 125.476 120.400 0.060 0.000 2.487 41 D HA -0.231 4.582 4.640 0.049 -0.144 0.243 41 D C 0.130 176.463 176.300 0.056 0.000 1.154 41 D CA 0.686 54.715 54.000 0.048 0.000 0.876 41 D CB -0.186 40.632 40.800 0.030 0.000 1.161 41 D HN 0.094 8.502 8.370 0.064 0.000 0.478 42 L N 1.691 122.964 121.223 0.083 0.000 2.249 42 L HA 0.092 4.491 4.340 0.098 0.000 0.207 42 L C 0.371 177.324 176.870 0.137 0.000 1.090 42 L CA 0.591 55.510 54.840 0.131 0.000 0.802 42 L CB 0.557 42.746 42.059 0.217 0.000 0.947 42 L HN -0.105 8.069 8.230 0.085 0.107 0.453 43 G N -5.636 103.195 108.800 0.051 0.000 2.302 43 G HA2 -0.045 3.891 3.960 -0.041 0.000 0.264 43 G HA3 -0.045 3.958 3.960 0.070 0.000 0.264 43 G C -2.719 171.955 174.900 -0.377 0.000 1.335 43 G CA -0.587 44.490 45.100 -0.039 0.000 0.982 43 G HN -0.804 7.489 8.290 0.005 0.000 0.473 44 I N -2.344 118.012 120.570 -0.357 0.000 2.569 44 I HA 0.825 4.586 4.170 -0.955 -0.164 0.296 44 I C -1.850 174.037 176.117 -0.384 0.000 1.028 44 I CA -3.707 57.248 61.300 -0.576 0.000 1.082 44 I CB 1.747 39.605 38.000 -0.237 0.000 1.264 44 I HN 0.035 8.175 8.210 -0.117 0.000 0.429 45 F N 0.469 120.426 119.950 0.013 0.000 2.565 45 F HA 0.839 5.601 4.527 0.019 -0.224 0.313 45 F C 0.470 176.281 175.800 0.018 0.000 1.091 45 F CA -3.326 54.682 58.000 0.015 0.000 0.915 45 F CB 2.696 41.700 39.000 0.007 0.000 1.208 45 F HN 0.820 8.580 8.300 -0.721 0.108 0.453 46 V N 2.800 122.827 119.914 0.190 0.000 2.486 46 V HA -0.439 3.728 4.120 0.077 0.000 0.290 46 V C -0.516 175.638 176.094 0.099 0.000 0.991 46 V CA 2.359 64.724 62.300 0.109 0.000 1.142 46 V CB -0.718 31.158 31.823 0.088 0.000 0.926 46 V HN 0.117 8.435 8.190 0.213 0.000 0.472 47 K N 8.034 128.474 120.400 0.066 0.000 2.098 47 K HA -0.110 4.258 4.320 0.079 0.000 0.203 47 K C 0.033 176.656 176.600 0.038 0.000 1.051 47 K CA 1.273 57.593 56.287 0.056 0.000 0.957 47 K CB 0.906 33.425 32.500 0.033 0.000 0.738 47 K HN 0.731 8.908 8.250 0.047 0.101 0.447 48 S N -4.764 110.952 115.700 0.027 0.000 2.643 48 S HA 0.136 4.615 4.470 0.016 0.000 0.270 48 S C -2.338 172.268 174.600 0.011 0.000 1.166 48 S CA -0.474 57.736 58.200 0.016 0.000 0.815 48 S CB 2.168 65.375 63.200 0.012 0.000 1.139 48 S HN -0.115 8.114 8.310 0.027 0.097 0.472 49 I N -0.010 120.562 120.570 0.004 0.000 2.865 49 I HA 0.219 4.483 4.170 0.001 -0.093 0.302 49 I C -1.421 174.694 176.117 -0.003 0.000 1.140 49 I CA -1.077 60.222 61.300 -0.002 0.000 1.021 49 I CB 4.314 42.308 38.000 -0.011 0.000 1.233 49 I HN 0.145 8.357 8.210 0.003 0.000 0.427 50 I N 3.876 124.444 120.570 -0.004 0.000 2.337 50 I HA 0.118 4.286 4.170 -0.003 0.000 0.285 50 I C -0.760 175.353 176.117 -0.006 0.000 1.041 50 I CA -1.476 59.822 61.300 -0.003 0.000 1.199 50 I CB 0.280 38.279 38.000 -0.001 0.000 1.370 50 I HN 0.816 8.912 8.210 -0.003 0.111 0.470 51 N N 8.249 126.944 118.700 -0.008 0.000 2.814 51 N HA -0.199 4.533 4.740 -0.012 0.000 0.304 51 N C -0.596 174.910 175.510 -0.007 0.000 1.211 51 N CA 0.809 53.854 53.050 -0.009 0.000 1.158 51 N CB -1.114 37.368 38.487 -0.010 0.000 1.458 51 N HN 0.688 9.064 8.380 -0.007 0.000 0.519 52 G N -0.015 108.781 108.800 -0.006 0.000 3.765 52 G HA2 0.106 4.064 3.960 -0.004 0.000 0.153 52 G HA3 0.106 4.065 3.960 -0.003 0.000 0.153 52 G C -1.391 173.507 174.900 -0.003 0.000 1.286 52 G CA 0.383 45.480 45.100 -0.004 0.000 0.814 52 G HN 0.362 8.604 8.290 -0.007 0.043 0.772 53 G N -0.634 108.164 108.800 -0.003 0.000 3.075 53 G HA2 0.448 4.408 3.960 0.000 0.000 0.253 53 G HA3 0.448 4.409 3.960 0.001 0.000 0.253 53 G C -0.597 174.302 174.900 -0.002 0.000 1.353 53 G CA -1.923 43.176 45.100 -0.001 0.000 1.051 53 G HN -0.716 7.571 8.290 -0.004 0.000 0.553 54 A N 1.074 123.895 122.820 0.002 0.000 1.896 54 A HA -0.401 3.945 4.320 0.004 -0.024 0.220 54 A C 1.894 179.476 177.584 -0.003 0.000 1.206 54 A CA 3.266 55.305 52.037 0.004 0.000 0.647 54 A CB -0.353 18.654 19.000 0.013 0.000 0.828 54 A HN 0.568 8.721 8.150 0.005 0.000 0.455 55 A N -3.656 119.163 122.820 -0.002 0.000 1.986 55 A HA -0.355 3.956 4.320 -0.015 0.000 0.220 55 A C 1.978 179.545 177.584 -0.030 0.000 1.171 55 A CA 2.797 54.826 52.037 -0.014 0.000 0.640 55 A CB -0.516 18.481 19.000 -0.006 0.000 0.811 55 A HN 0.137 8.288 8.150 0.003 0.000 0.451 56 S N -2.036 113.651 115.700 -0.021 0.000 2.336 56 S HA -0.244 4.207 4.470 -0.031 0.000 0.216 56 S C 2.309 176.892 174.600 -0.028 0.000 1.032 56 S CA 3.086 61.271 58.200 -0.025 0.000 0.973 56 S CB 0.144 63.335 63.200 -0.016 0.000 0.888 56 S HN -0.186 7.976 8.310 -0.013 0.140 0.455 57 K N 0.119 120.508 120.400 -0.019 0.000 2.281 57 K HA -0.302 4.008 4.320 -0.017 0.000 0.203 57 K C 2.238 178.823 176.600 -0.024 0.000 1.046 57 K CA 2.222 58.499 56.287 -0.017 0.000 0.938 57 K CB -0.528 31.967 32.500 -0.008 0.000 0.737 57 K HN -0.356 7.886 8.250 -0.014 0.000 0.458 58 D N -0.798 119.583 120.400 -0.032 0.000 2.104 58 D HA -0.202 4.424 4.640 -0.023 0.000 0.194 58 D C 1.319 177.572 176.300 -0.078 0.000 0.994 58 D CA 2.643 56.615 54.000 -0.047 0.000 0.830 58 D CB 0.206 40.970 40.800 -0.061 0.000 0.959 58 D HN 0.111 8.330 8.370 -0.028 0.134 0.452 59 G N -2.378 106.367 108.800 -0.091 0.000 2.233 59 G HA2 -0.345 3.561 3.960 -0.090 0.000 0.270 59 G HA3 -0.345 3.574 3.960 -0.070 0.000 0.270 59 G C -0.253 174.552 174.900 -0.158 0.000 1.011 59 G CA 1.227 46.268 45.100 -0.098 0.000 0.762 59 G HN -0.230 8.012 8.290 -0.080 0.000 0.511 60 R N -5.369 114.966 120.500 -0.275 0.000 2.531 60 R HA 0.182 4.310 4.340 -0.353 0.000 0.316 60 R C -1.106 174.658 176.300 -0.894 0.000 0.955 60 R CA -0.348 55.442 56.100 -0.517 0.000 1.120 60 R CB 1.092 31.078 30.300 -0.524 0.000 1.361 60 R HN -0.134 7.931 8.270 -0.258 0.050 0.534 61 L N 0.353 121.265 121.223 -0.519 0.000 2.421 61 L HA 0.055 4.067 4.340 -0.548 0.000 0.263 61 L C -0.402 176.347 176.870 -0.201 0.000 1.122 61 L CA -0.659 53.954 54.840 -0.379 0.000 0.804 61 L CB 0.590 42.543 42.059 -0.176 0.000 1.150 61 L HN -0.238 7.789 8.230 -0.339 0.000 0.457 62 R N 0.544 120.990 120.500 -0.090 0.000 2.514 62 R HA 0.152 4.464 4.340 -0.047 0.000 0.296 62 R C -1.125 175.183 176.300 0.014 0.000 1.012 62 R CA -1.367 54.715 56.100 -0.030 0.000 0.897 62 R CB 2.821 33.118 30.300 -0.006 0.000 1.184 62 R HN 0.179 8.422 8.270 -0.046 0.000 0.440 63 V N 5.602 125.521 119.914 0.009 0.000 2.106 63 V HA -0.224 4.011 4.120 0.043 -0.089 0.235 63 V C -0.677 175.442 176.094 0.042 0.000 1.454 63 V CA 1.450 63.768 62.300 0.030 0.000 1.458 63 V CB -1.548 30.286 31.823 0.018 0.000 1.506 63 V HN 0.680 8.866 8.190 -0.006 0.000 0.498 64 N N -0.490 118.249 118.700 0.065 0.000 2.444 64 N HA -0.095 4.693 4.740 0.080 0.000 0.335 64 N C -0.604 174.938 175.510 0.053 0.000 1.190 64 N CA 0.339 53.418 53.050 0.048 0.000 2.067 64 N CB 0.586 39.066 38.487 -0.011 0.000 2.132 64 N HN 0.159 8.538 8.380 0.080 0.049 1.114 65 D N 2.792 123.243 120.400 0.085 0.000 2.472 65 D HA -0.130 4.539 4.640 0.048 0.000 0.237 65 D C -0.813 175.585 176.300 0.163 0.000 1.141 65 D CA 2.124 56.185 54.000 0.103 0.000 0.875 65 D CB 0.473 41.372 40.800 0.166 0.000 1.192 65 D HN -0.414 8.005 8.370 0.082 0.000 0.450 66 Q N 3.070 122.944 119.800 0.123 0.000 2.267 66 Q HA 0.337 5.116 4.340 0.462 -0.162 0.255 66 Q C -0.209 175.876 176.000 0.142 0.000 0.923 66 Q CA -0.289 55.647 55.803 0.221 0.000 0.925 66 Q CB 1.466 30.279 28.738 0.126 0.000 1.195 66 Q HN -0.212 8.085 8.270 0.044 0.000 0.417 67 L N 6.404 127.717 121.223 0.150 0.000 2.331 67 L HA -0.032 4.490 4.340 0.091 -0.128 0.278 67 L C -0.351 176.566 176.870 0.079 0.000 1.106 67 L CA 0.551 55.447 54.840 0.093 0.000 0.824 67 L CB 0.230 42.328 42.059 0.066 0.000 1.142 67 L HN 0.868 9.106 8.230 0.192 0.108 0.443 68 I N 0.668 121.288 120.570 0.084 0.000 4.624 68 I HA 0.134 4.362 4.170 0.097 0.000 0.327 68 I C -1.196 174.979 176.117 0.097 0.000 1.295 68 I CA -0.183 61.185 61.300 0.113 0.000 1.267 68 I CB 1.703 39.828 38.000 0.208 0.000 1.249 68 I HN 0.688 8.843 8.210 0.080 0.103 0.440 69 A N -1.801 121.063 122.820 0.074 0.000 2.612 69 A HA 0.598 5.117 4.320 0.040 -0.175 0.293 69 A C -2.737 174.867 177.584 0.034 0.000 1.075 69 A CA -0.774 51.291 52.037 0.046 0.000 0.680 69 A CB 4.003 23.025 19.000 0.036 0.000 1.279 69 A HN -0.221 7.972 8.150 0.072 0.000 0.411 70 V N 0.126 120.055 119.914 0.024 0.000 2.653 70 V HA 0.382 4.700 4.120 0.028 -0.181 0.298 70 V C -1.023 175.081 176.094 0.017 0.000 1.097 70 V CA -1.223 61.092 62.300 0.025 0.000 0.908 70 V CB 2.625 34.465 31.823 0.028 0.000 1.024 70 V HN 0.269 8.357 8.190 0.020 0.114 0.435 71 N N 8.261 126.970 118.700 0.015 0.000 2.747 71 N HA -0.305 4.442 4.740 0.011 0.000 0.249 71 N C -0.079 175.433 175.510 0.004 0.000 1.107 71 N CA 1.438 54.494 53.050 0.011 0.000 0.707 71 N CB -1.246 37.248 38.487 0.012 0.000 1.054 71 N HN 0.946 9.211 8.380 0.019 0.126 0.555 72 G N -5.202 103.598 108.800 0.000 0.000 2.258 72 G HA2 -0.474 3.479 3.960 -0.013 0.000 0.233 72 G HA3 -0.474 3.483 3.960 -0.006 0.000 0.233 72 G C -0.275 174.622 174.900 -0.004 0.000 1.006 72 G CA 0.062 45.158 45.100 -0.006 0.000 0.620 72 G HN 0.198 8.472 8.290 0.001 0.017 0.511 73 E N 1.317 121.519 120.200 0.003 0.000 2.392 73 E HA 0.096 4.447 4.350 0.003 0.000 0.259 73 E C -1.252 175.355 176.600 0.011 0.000 1.108 73 E CA -0.203 56.200 56.400 0.006 0.000 0.916 73 E CB 1.315 31.019 29.700 0.008 0.000 0.989 73 E HN -0.601 7.576 8.360 0.005 0.187 0.432 74 S N 1.650 117.358 115.700 0.013 0.000 2.498 74 S HA 0.246 4.875 4.470 0.032 -0.140 0.324 74 S C 0.405 175.022 174.600 0.028 0.000 1.071 74 S CA -1.455 56.759 58.200 0.024 0.000 1.113 74 S CB 0.229 63.441 63.200 0.020 0.000 0.976 74 S HN 0.216 8.532 8.310 0.010 0.000 0.462 75 L N 6.873 128.119 121.223 0.037 0.000 2.313 75 L HA -0.140 4.212 4.340 0.020 0.000 0.214 75 L C 1.262 178.153 176.870 0.036 0.000 1.119 75 L CA 1.326 56.184 54.840 0.030 0.000 0.809 75 L CB 0.001 42.077 42.059 0.030 0.000 0.933 75 L HN 0.868 8.992 8.230 0.046 0.134 0.449 76 L N -0.816 120.440 121.223 0.055 0.000 1.951 76 L HA -0.431 3.947 4.340 0.064 0.000 0.222 76 L C 1.555 178.451 176.870 0.043 0.000 1.078 76 L CA 2.770 57.647 54.840 0.061 0.000 0.778 76 L CB -0.045 42.064 42.059 0.083 0.000 0.893 76 L HN -0.701 7.538 8.230 0.065 0.030 0.436 77 G N -5.179 103.643 108.800 0.036 0.000 2.485 77 G HA2 -0.290 3.687 3.960 0.028 0.000 0.221 77 G HA3 -0.290 3.684 3.960 0.022 0.000 0.221 77 G C -0.494 174.418 174.900 0.020 0.000 1.115 77 G CA 0.523 45.639 45.100 0.027 0.000 0.751 77 G HN -0.377 7.936 8.290 0.039 0.000 0.567 78 K N 0.568 120.979 120.400 0.018 0.000 2.218 78 K HA 0.048 4.372 4.320 0.008 0.000 0.276 78 K C -0.798 175.806 176.600 0.006 0.000 1.022 78 K CA -0.712 55.581 56.287 0.010 0.000 0.946 78 K CB 1.111 33.614 32.500 0.006 0.000 1.000 78 K HN -0.951 7.157 8.250 0.022 0.155 0.468 79 A N 2.369 125.190 122.820 0.002 0.000 2.296 79 A HA 0.062 4.618 4.320 0.005 -0.233 0.276 79 A C 1.144 178.715 177.584 -0.022 0.000 1.356 79 A CA -0.460 51.576 52.037 -0.002 0.000 0.825 79 A CB 1.204 20.205 19.000 0.002 0.000 1.308 79 A HN 0.158 8.308 8.150 0.001 0.000 0.515 80 N N -2.357 116.323 118.700 -0.034 0.000 2.120 80 N HA -0.473 4.208 4.740 -0.098 0.000 0.188 80 N C 1.824 177.302 175.510 -0.052 0.000 1.024 80 N CA 3.402 56.411 53.050 -0.068 0.000 0.852 80 N CB -0.487 37.954 38.487 -0.077 0.000 1.003 80 N HN 0.602 8.970 8.380 -0.020 0.000 0.424 81 Q N -1.684 118.097 119.800 -0.032 0.000 2.079 81 Q HA -0.287 4.036 4.340 -0.029 0.000 0.200 81 Q C 1.998 177.986 176.000 -0.020 0.000 0.974 81 Q CA 3.107 58.895 55.803 -0.024 0.000 0.840 81 Q CB -0.899 27.829 28.738 -0.016 0.000 0.898 81 Q HN 0.377 8.632 8.270 -0.024 0.000 0.430 82 E N -0.194 119.997 120.200 -0.016 0.000 2.072 82 E HA -0.256 4.271 4.350 -0.009 -0.182 0.191 82 E C 2.327 178.920 176.600 -0.011 0.000 0.985 82 E CA 3.021 59.414 56.400 -0.010 0.000 0.801 82 E CB -0.454 29.243 29.700 -0.005 0.000 0.750 82 E HN 0.203 8.554 8.360 -0.015 0.000 0.452 83 A N -1.003 121.808 122.820 -0.016 0.000 1.969 83 A HA -0.169 4.147 4.320 -0.006 0.000 0.218 83 A C 2.231 179.803 177.584 -0.020 0.000 1.169 83 A CA 2.824 54.852 52.037 -0.016 0.000 0.635 83 A CB -0.790 18.197 19.000 -0.022 0.000 0.810 83 A HN 0.016 8.153 8.150 -0.021 0.000 0.445 84 M N -1.703 117.879 119.600 -0.030 0.000 2.229 84 M HA -0.359 4.102 4.480 -0.032 0.000 0.264 84 M C 1.834 178.123 176.300 -0.017 0.000 1.063 84 M CA 3.937 59.219 55.300 -0.030 0.000 1.114 84 M CB 0.186 32.763 32.600 -0.038 0.000 1.387 84 M HN -0.289 7.878 8.290 -0.034 0.102 0.420 85 E N -0.330 119.862 120.200 -0.013 0.000 2.076 85 E HA -0.266 4.079 4.350 -0.008 0.000 0.190 85 E C 2.210 178.807 176.600 -0.004 0.000 0.979 85 E CA 3.118 59.513 56.400 -0.008 0.000 0.807 85 E CB -0.464 29.231 29.700 -0.007 0.000 0.761 85 E HN -0.156 8.066 8.360 -0.015 0.129 0.454 86 T N 3.109 117.661 114.554 -0.003 0.000 2.833 86 T HA -0.316 4.035 4.350 0.002 0.000 0.269 86 T C 2.137 176.839 174.700 0.004 0.000 1.054 86 T CA 4.521 66.622 62.100 0.001 0.000 1.135 86 T CB -0.119 68.751 68.868 0.003 0.000 0.869 86 T HN -0.169 8.067 8.240 -0.005 0.000 0.466 87 L N 0.310 121.534 121.223 0.002 0.000 2.005 87 L HA -0.372 3.975 4.340 0.011 0.000 0.207 87 L C 1.224 178.097 176.870 0.005 0.000 1.072 87 L CA 3.907 58.750 54.840 0.005 0.000 0.744 87 L CB -0.462 41.598 42.059 0.002 0.000 0.895 87 L HN 0.065 8.193 8.230 -0.003 0.101 0.433 88 R N -1.270 119.230 120.500 0.000 0.000 2.152 88 R HA -0.360 3.981 4.340 0.002 0.000 0.232 88 R C 2.301 178.602 176.300 0.002 0.000 1.117 88 R CA 3.110 59.210 56.100 0.000 0.000 0.981 88 R CB -0.558 29.740 30.300 -0.003 0.000 0.870 88 R HN 0.109 8.267 8.270 -0.003 0.110 0.451 89 R N -0.769 119.732 120.500 0.002 0.000 2.090 89 R HA -0.200 4.142 4.340 0.002 0.000 0.228 89 R C 2.209 178.512 176.300 0.005 0.000 1.110 89 R CA 3.173 59.275 56.100 0.003 0.000 0.973 89 R CB -0.405 29.897 30.300 0.002 0.000 0.869 89 R HN 0.476 8.515 8.270 0.001 0.232 0.440 90 S N 0.796 116.500 115.700 0.008 0.000 2.387 90 S HA -0.154 4.386 4.470 0.010 -0.064 0.226 90 S C 2.617 177.224 174.600 0.012 0.000 1.026 90 S CA 3.411 61.617 58.200 0.011 0.000 0.972 90 S CB -0.100 63.109 63.200 0.015 0.000 0.814 90 S HN 0.197 8.310 8.310 0.007 0.201 0.477 91 M N -0.935 118.671 119.600 0.011 0.000 2.492 91 M HA -0.175 4.312 4.480 0.013 0.000 0.262 91 M C 1.433 177.738 176.300 0.008 0.000 1.090 91 M CA 2.032 57.339 55.300 0.011 0.000 1.110 91 M CB -0.998 31.608 32.600 0.010 0.000 1.407 91 M HN 0.547 8.734 8.290 0.010 0.109 0.470 92 S N -0.259 115.445 115.700 0.006 0.000 2.371 92 S HA -0.089 4.384 4.470 0.004 0.000 0.219 92 S C 0.210 174.813 174.600 0.005 0.000 1.040 92 S CA 2.595 60.798 58.200 0.005 0.000 0.958 92 S CB 0.909 64.111 63.200 0.003 0.000 0.860 92 S HN -0.403 7.739 8.310 0.006 0.172 0.487 93 T N -1.406 113.151 114.554 0.005 0.000 4.617 93 T HA 0.158 4.511 4.350 0.005 0.000 0.204 93 T C -1.658 173.045 174.700 0.005 0.000 0.898 93 T CA 0.661 62.764 62.100 0.005 0.000 1.387 93 T CB -0.598 68.272 68.868 0.004 0.000 0.765 93 T HN -0.304 7.939 8.240 0.005 0.000 0.563 94 E N 1.372 121.576 120.200 0.007 0.000 2.714 94 E HA 0.150 4.503 4.350 0.006 0.000 0.240 94 E C 0.582 177.188 176.600 0.009 0.000 1.102 94 E CA 1.070 57.474 56.400 0.007 0.000 1.758 94 E CB 1.158 30.862 29.700 0.006 0.000 2.849 94 E HN -0.562 7.803 8.360 0.008 0.000 1.071 95 G N 0.117 108.924 108.800 0.011 0.000 2.443 95 G HA2 -0.265 3.888 3.960 0.015 0.000 0.219 95 G HA3 -0.265 3.758 3.960 0.018 -0.053 0.219 95 G C -0.563 174.346 174.900 0.015 0.000 1.131 95 G CA 1.231 46.340 45.100 0.015 0.000 0.775 95 G HN 0.150 8.318 8.290 0.011 0.128 0.547 96 N N 0.041 118.748 118.700 0.013 0.000 1.759 96 N HA -0.121 4.754 4.740 0.014 -0.127 0.238 96 N C -0.114 175.401 175.510 0.010 0.000 1.121 96 N CA 0.304 53.361 53.050 0.012 0.000 1.044 96 N CB 0.805 39.299 38.487 0.010 0.000 1.412 96 N HN -0.850 7.508 8.380 0.011 0.029 0.473 97 K N -4.138 116.267 120.400 0.008 0.000 3.185 97 K HA -0.205 4.118 4.320 0.006 0.000 0.298 97 K C -0.766 175.839 176.600 0.007 0.000 1.178 97 K CA 1.712 58.003 56.287 0.007 0.000 0.882 97 K CB -1.409 31.095 32.500 0.006 0.000 1.218 97 K HN 0.362 8.617 8.250 0.008 0.000 0.454 98 R N -3.561 116.944 120.500 0.008 0.000 3.071 98 R HA 0.055 4.399 4.340 0.007 0.000 0.138 98 R C -0.296 176.009 176.300 0.009 0.000 0.826 98 R CA 0.707 56.812 56.100 0.008 0.000 1.659 98 R CB 0.725 31.030 30.300 0.009 0.000 1.678 98 R HN -0.119 8.067 8.270 0.009 0.090 0.514 99 G N -2.094 106.712 108.800 0.011 0.000 2.240 99 G HA2 -0.189 3.777 3.960 0.010 0.000 0.181 99 G HA3 -0.189 3.777 3.960 0.010 0.000 0.181 99 G C -1.829 173.080 174.900 0.015 0.000 1.028 99 G CA -0.220 44.886 45.100 0.011 0.000 0.760 99 G HN 0.107 8.404 8.290 0.012 0.000 0.508 100 M N -5.725 113.885 119.600 0.017 0.000 2.918 100 M HA 0.479 5.223 4.480 0.024 -0.249 0.272 100 M C -3.096 173.219 176.300 0.025 0.000 1.082 100 M CA 0.210 55.524 55.300 0.023 0.000 0.799 100 M CB 3.601 36.217 32.600 0.025 0.000 1.659 100 M HN -0.990 7.309 8.290 0.016 0.000 0.533 101 I N -3.391 117.199 120.570 0.033 0.000 2.722 101 I HA 0.550 4.887 4.170 0.028 -0.151 0.295 101 I C -2.802 173.343 176.117 0.047 0.000 1.161 101 I CA -1.846 59.474 61.300 0.034 0.000 1.032 101 I CB 4.174 42.193 38.000 0.032 0.000 1.244 101 I HN 0.719 8.836 8.210 0.039 0.117 0.421 102 Q N 5.976 125.799 119.800 0.039 0.000 2.259 102 Q HA 0.349 4.872 4.340 0.059 -0.148 0.249 102 Q C -1.320 174.707 176.000 0.046 0.000 0.914 102 Q CA -0.777 55.051 55.803 0.042 0.000 0.904 102 Q CB 2.211 30.962 28.738 0.021 0.000 1.213 102 Q HN -0.061 8.463 8.270 0.030 -0.236 0.428 103 L N 6.626 127.883 121.223 0.058 0.000 2.491 103 L HA 0.334 4.854 4.340 0.045 -0.153 0.267 103 L C -1.552 175.314 176.870 -0.008 0.000 0.971 103 L CA -0.581 54.295 54.840 0.060 0.000 0.857 103 L CB 3.381 45.513 42.059 0.122 0.000 1.226 103 L HN 0.231 8.501 8.230 0.067 0.000 0.408 104 I N 3.992 124.550 120.570 -0.021 0.000 2.440 104 I HA 0.827 5.090 4.170 -0.205 -0.215 0.294 104 I C -0.054 176.057 176.117 -0.010 0.000 0.995 104 I CA -2.721 58.542 61.300 -0.062 0.000 1.306 104 I CB 0.389 38.400 38.000 0.018 0.000 1.407 104 I HN 0.834 8.920 8.210 0.012 0.131 0.501 105 V N -0.714 119.158 119.914 -0.070 0.000 3.165 105 V HA 1.034 5.274 4.120 0.026 -0.104 0.309 105 V C -2.438 173.591 176.094 -0.108 0.000 1.267 105 V CA -3.171 59.118 62.300 -0.019 0.000 1.067 105 V CB 4.568 36.433 31.823 0.070 0.000 1.082 105 V HN 0.933 8.903 8.190 -0.189 0.106 0.451 106 A N -2.194 120.540 122.820 -0.144 0.000 2.374 106 A HA 0.772 5.061 4.320 -0.379 -0.196 0.305 106 A C -2.477 175.021 177.584 -0.143 0.000 1.053 106 A CA -1.628 50.234 52.037 -0.293 0.000 0.726 106 A CB 3.498 22.217 19.000 -0.468 0.000 1.229 106 A HN 0.693 8.704 8.150 -0.055 0.106 0.431 107 R N 2.408 122.833 120.500 -0.123 0.000 2.599 107 R HA 0.459 4.766 4.340 -0.055 0.000 0.295 107 R C -0.875 175.379 176.300 -0.078 0.000 0.963 107 R CA -2.155 53.909 56.100 -0.061 0.000 0.883 107 R CB 3.424 33.726 30.300 0.003 0.000 1.171 107 R HN 0.561 8.619 8.270 -0.158 0.116 0.450 108 R N 3.467 123.924 120.500 -0.072 0.000 2.649 108 R HA 0.505 4.984 4.340 -0.076 -0.185 0.270 108 R C 0.028 176.302 176.300 -0.043 0.000 1.105 108 R CA 0.187 56.247 56.100 -0.067 0.000 1.193 108 R CB 0.919 31.175 30.300 -0.074 0.000 1.120 108 R HN 0.285 8.512 8.270 -0.071 0.000 0.561 109 I N -1.154 119.394 120.570 -0.037 0.000 2.934 109 I HA 0.244 4.402 4.170 -0.019 0.000 0.306 109 I C -1.824 174.280 176.117 -0.022 0.000 1.110 109 I CA -1.420 59.866 61.300 -0.023 0.000 1.019 109 I CB 3.154 41.144 38.000 -0.016 0.000 1.227 109 I HN 0.469 8.591 8.210 -0.042 0.063 0.434 110 S N 0.000 115.691 115.700 -0.016 0.000 2.498 110 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 110 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 110 S CB 0.000 63.189 63.200 -0.019 0.000 0.593 110 S HN 0.000 8.303 8.310 -0.012 0.000 0.517