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 2k75_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDLVKIRDVS LSTPYVSVIG KITGIHKKEY ESDGTTKSVY QGYIEDDTAR DATA SEQUENCE IRISSFGKQL QDSDVVRIDN ARVAQFNGYL SLSVGDSSRI ESVNVNIPLE DATA SEQUENCE HHHHHH 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 S HA 0.000 4.553 4.470 0.139 0.000 0.327 1 S C 0.000 174.635 174.600 0.058 0.000 1.055 1 S CA 0.000 58.257 58.200 0.095 0.000 1.107 1 S CB 0.000 63.226 63.200 0.043 0.000 0.593 2 D N 1.885 122.317 120.400 0.053 0.000 2.377 2 D HA 0.144 4.802 4.640 0.030 0.000 0.245 2 D C -1.017 175.305 176.300 0.036 0.000 1.196 2 D CA -0.158 53.864 54.000 0.037 0.000 0.962 2 D CB 1.385 42.205 40.800 0.033 0.000 1.127 2 D HN 0.106 8.513 8.370 0.063 0.000 0.471 3 L N 1.333 122.573 121.223 0.028 0.000 2.361 3 L HA 0.109 4.656 4.340 0.028 -0.190 0.278 3 L C -0.459 176.425 176.870 0.025 0.000 1.113 3 L CA 0.428 55.284 54.840 0.025 0.000 0.849 3 L CB 0.490 42.561 42.059 0.020 0.000 1.155 3 L HN 0.088 8.333 8.230 0.024 0.000 0.452 4 V N 1.589 121.518 119.914 0.025 0.000 3.130 4 V HA 0.404 4.537 4.120 0.021 0.000 0.310 4 V C -1.428 174.679 176.094 0.021 0.000 1.158 4 V CA -3.205 59.109 62.300 0.023 0.000 1.029 4 V CB 3.112 34.950 31.823 0.025 0.000 1.057 4 V HN 0.461 8.668 8.190 0.027 0.000 0.436 5 K N -0.531 119.880 120.400 0.019 0.000 2.107 5 K HA 0.148 4.478 4.320 0.017 0.000 0.251 5 K C 1.448 178.060 176.600 0.020 0.000 1.012 5 K CA -1.585 54.713 56.287 0.017 0.000 0.920 5 K CB 0.302 32.811 32.500 0.015 0.000 1.033 5 K HN -0.334 8.075 8.250 0.018 -0.148 0.478 6 I N 1.771 122.353 120.570 0.020 0.000 2.226 6 I HA -0.389 3.796 4.170 0.025 0.000 0.245 6 I C 1.639 177.772 176.117 0.026 0.000 1.100 6 I CA 4.177 65.491 61.300 0.024 0.000 1.374 6 I CB 0.148 38.164 38.000 0.026 0.000 1.057 6 I HN 0.595 8.816 8.210 0.019 0.000 0.413 7 R N -1.158 119.356 120.500 0.023 0.000 2.237 7 R HA -0.231 4.125 4.340 0.028 0.000 0.219 7 R C 0.371 176.683 176.300 0.020 0.000 1.080 7 R CA 2.326 58.439 56.100 0.023 0.000 0.995 7 R CB -0.382 29.929 30.300 0.018 0.000 0.875 7 R HN -0.055 8.228 8.270 0.020 0.000 0.462 8 D N -1.838 118.573 120.400 0.019 0.000 2.340 8 D HA 0.047 4.696 4.640 0.014 0.000 0.220 8 D C -0.710 175.599 176.300 0.016 0.000 1.039 8 D CA 0.326 54.336 54.000 0.016 0.000 0.866 8 D CB 0.063 40.873 40.800 0.016 0.000 0.913 8 D HN -0.627 7.579 8.370 0.019 0.176 0.523 9 V N 0.793 120.718 119.914 0.019 0.000 2.585 9 V HA -0.221 3.909 4.120 0.016 0.000 0.296 9 V C -0.322 175.780 176.094 0.012 0.000 1.035 9 V CA 1.949 64.260 62.300 0.018 0.000 1.084 9 V CB -0.012 31.825 31.823 0.024 0.000 0.953 9 V HN -0.520 7.489 8.190 0.022 0.194 0.483 10 S N 6.287 121.989 115.700 0.003 0.000 2.611 10 S HA 0.172 4.640 4.470 -0.004 0.000 0.268 10 S C 0.087 174.674 174.600 -0.021 0.000 1.156 10 S CA -0.998 57.199 58.200 -0.006 0.000 0.817 10 S CB 2.178 65.376 63.200 -0.004 0.000 1.122 10 S HN -0.372 7.938 8.310 0.001 0.000 0.466 11 L N 0.581 121.786 121.223 -0.030 0.000 2.275 11 L HA -0.163 4.140 4.340 -0.061 0.000 0.215 11 L C 0.702 177.545 176.870 -0.044 0.000 1.119 11 L CA 1.761 56.573 54.840 -0.048 0.000 0.790 11 L CB -0.426 41.602 42.059 -0.050 0.000 0.919 11 L HN 0.343 8.557 8.230 -0.026 0.000 0.443 12 S N -1.833 113.851 115.700 -0.027 0.000 2.442 12 S HA -0.119 4.339 4.470 -0.019 0.000 0.236 12 S C 0.399 174.990 174.600 -0.015 0.000 1.007 12 S CA 2.189 60.378 58.200 -0.018 0.000 0.965 12 S CB 0.255 63.450 63.200 -0.008 0.000 0.773 12 S HN -0.179 8.076 8.310 -0.022 0.042 0.504 13 T N 0.720 115.261 114.554 -0.021 0.000 3.250 13 T HA 0.448 4.801 4.350 0.006 0.000 0.391 13 T C -1.824 172.840 174.700 -0.059 0.000 1.502 13 T CA -3.064 59.029 62.100 -0.012 0.000 1.320 13 T CB 0.357 69.231 68.868 0.010 0.000 1.102 13 T HN -0.461 7.599 8.240 -0.025 0.165 0.610 14 P HA -0.122 4.133 4.420 -0.276 0.000 0.216 14 P C -1.623 175.387 177.300 -0.484 0.000 1.153 14 P CA 1.318 64.209 63.100 -0.348 0.000 0.858 14 P CB 0.388 31.803 31.700 -0.475 0.000 0.789 15 Y N -5.465 114.845 120.300 0.017 0.000 2.335 15 Y HA 0.784 5.581 4.550 0.025 -0.233 0.338 15 Y C -0.536 175.375 175.900 0.019 0.000 0.977 15 Y CA -1.821 56.291 58.100 0.020 0.000 1.114 15 Y CB 1.710 40.180 38.460 0.017 0.000 1.182 15 Y HN -0.750 7.508 8.280 -0.017 0.012 0.463 16 V N -3.979 116.032 119.914 0.162 0.000 3.188 16 V HA 0.494 4.672 4.120 0.097 0.000 0.305 16 V C -2.278 173.866 176.094 0.084 0.000 1.232 16 V CA -2.274 60.085 62.300 0.098 0.000 1.043 16 V CB 4.088 35.947 31.823 0.059 0.000 1.068 16 V HN 0.261 8.555 8.190 0.173 0.000 0.439 17 S N 1.190 116.927 115.700 0.061 0.000 2.473 17 S HA 0.938 5.598 4.470 0.051 -0.159 0.307 17 S C -1.233 173.388 174.600 0.035 0.000 1.094 17 S CA -2.209 56.019 58.200 0.047 0.000 1.070 17 S CB 1.492 64.715 63.200 0.039 0.000 1.019 17 S HN 0.135 8.478 8.310 0.055 0.000 0.480 18 V N 1.713 121.645 119.914 0.031 0.000 3.130 18 V HA 0.629 4.762 4.120 0.022 0.000 0.310 18 V C -2.279 173.825 176.094 0.017 0.000 1.158 18 V CA -2.628 59.686 62.300 0.023 0.000 1.029 18 V CB 3.911 35.748 31.823 0.024 0.000 1.057 18 V HN 0.310 8.520 8.190 0.033 0.000 0.436 19 I N 1.320 121.898 120.570 0.013 0.000 2.656 19 I HA 0.729 5.053 4.170 0.007 -0.149 0.292 19 I C -1.495 174.626 176.117 0.006 0.000 1.144 19 I CA -1.923 59.382 61.300 0.008 0.000 1.038 19 I CB 3.144 41.147 38.000 0.006 0.000 1.244 19 I HN 0.306 8.525 8.210 0.014 0.000 0.420 20 G N 6.194 114.996 108.800 0.003 0.000 2.325 20 G HA2 0.346 4.306 3.960 -0.000 0.000 0.295 20 G HA3 0.346 4.417 3.960 0.007 -0.107 0.295 20 G C -3.391 171.509 174.900 0.000 0.000 1.274 20 G CA 0.655 45.757 45.100 0.003 0.000 0.857 20 G HN 0.110 8.401 8.290 0.002 0.000 0.499 21 K N -1.392 119.010 120.400 0.003 0.000 2.221 21 K HA 0.856 5.407 4.320 -0.005 -0.234 0.258 21 K C -1.102 175.504 176.600 0.011 0.000 0.944 21 K CA -1.907 54.381 56.287 0.001 0.000 0.823 21 K CB 2.968 35.467 32.500 -0.003 0.000 1.113 21 K HN -0.158 8.096 8.250 0.006 0.000 0.431 22 I N 5.199 125.773 120.570 0.006 0.000 2.385 22 I HA 0.685 5.065 4.170 0.036 -0.189 0.294 22 I C -0.332 175.800 176.117 0.024 0.000 0.988 22 I CA -1.182 60.129 61.300 0.018 0.000 1.265 22 I CB 1.105 39.104 38.000 -0.002 0.000 1.388 22 I HN 0.017 8.392 8.210 -0.005 -0.167 0.480 23 T N 2.453 117.043 114.554 0.060 0.000 2.906 23 T HA 0.414 4.955 4.350 0.018 -0.180 0.295 23 T C -0.220 174.535 174.700 0.092 0.000 1.075 23 T CA -2.870 59.261 62.100 0.052 0.000 1.005 23 T CB 2.956 71.850 68.868 0.043 0.000 1.136 23 T HN 0.971 9.159 8.240 0.097 0.110 0.498 24 G N 0.085 108.908 108.800 0.037 0.000 2.434 24 G HA2 -0.361 3.548 3.960 -0.085 0.000 0.224 24 G HA3 -0.361 3.677 3.960 0.131 0.000 0.224 24 G C -1.184 173.686 174.900 -0.051 0.000 0.807 24 G CA 0.328 45.433 45.100 0.008 0.000 1.113 24 G HN 0.357 8.649 8.290 0.004 0.000 0.327 25 I N 2.677 123.136 120.570 -0.186 0.000 2.325 25 I HA 0.128 4.413 4.170 -0.007 -0.119 0.291 25 I C -0.108 175.819 176.117 -0.316 0.000 1.019 25 I CA -1.954 59.270 61.300 -0.126 0.000 1.302 25 I CB 0.068 38.036 38.000 -0.054 0.000 1.401 25 I HN -0.165 7.932 8.210 -0.187 0.000 0.485 26 H N 7.633 126.741 119.070 0.064 0.000 2.538 26 H HA 0.393 4.964 4.556 0.026 0.000 0.353 26 H C -1.501 173.813 175.328 -0.023 0.000 1.109 26 H CA -1.207 54.853 56.048 0.020 0.000 1.192 26 H CB 3.446 33.203 29.762 -0.009 0.000 1.555 26 H HN 0.873 9.138 8.280 0.138 0.098 0.518 27 K N 3.977 124.397 120.400 0.033 0.000 2.206 27 K HA 0.421 4.633 4.320 -0.384 -0.122 0.264 27 K C -1.019 175.501 176.600 -0.134 0.000 0.967 27 K CA -0.940 55.242 56.287 -0.175 0.000 0.844 27 K CB 2.016 34.419 32.500 -0.160 0.000 1.099 27 K HN 0.425 8.717 8.250 0.070 0.000 0.441 28 K N 5.694 125.975 120.400 -0.198 0.000 2.508 28 K HA 0.265 4.549 4.320 -0.060 0.000 0.260 28 K C -2.614 173.960 176.600 -0.044 0.000 0.949 28 K CA -0.759 55.470 56.287 -0.097 0.000 0.834 28 K CB 4.123 36.566 32.500 -0.095 0.000 1.365 28 K HN 0.544 8.597 8.250 -0.329 0.000 0.437 29 E N 2.381 122.603 120.200 0.036 0.000 2.238 29 E HA 0.803 5.411 4.350 0.159 -0.163 0.267 29 E C -0.872 175.862 176.600 0.223 0.000 0.887 29 E CA -1.247 55.218 56.400 0.109 0.000 0.769 29 E CB 2.771 32.480 29.700 0.015 0.000 1.187 29 E HN 0.152 8.526 8.360 0.022 0.000 0.416 30 Y N -0.363 119.949 120.300 0.020 0.000 2.588 30 Y HA 0.380 4.947 4.550 0.029 0.000 0.343 30 Y C -2.260 173.665 175.900 0.040 0.000 1.065 30 Y CA -2.509 55.616 58.100 0.042 0.000 1.038 30 Y CB 1.917 40.426 38.460 0.082 0.000 1.297 30 Y HN 0.304 8.644 8.280 0.100 0.000 0.467 31 E N 1.145 121.322 120.200 -0.039 0.000 2.152 31 E HA 0.047 4.270 4.350 -0.212 0.000 0.285 31 E C -1.246 175.284 176.600 -0.116 0.000 1.043 31 E CA -0.279 56.045 56.400 -0.127 0.000 0.839 31 E CB 0.325 30.013 29.700 -0.020 0.000 1.069 31 E HN 0.216 8.655 8.360 0.132 0.000 0.399 32 S N 4.274 119.821 115.700 -0.256 0.000 2.498 32 S HA 0.160 4.645 4.470 0.026 0.000 0.324 32 S C -0.564 173.994 174.600 -0.069 0.000 1.071 32 S CA -0.853 57.278 58.200 -0.115 0.000 1.113 32 S CB 0.810 63.897 63.200 -0.189 0.000 0.976 32 S HN 0.776 8.763 8.310 -0.336 0.121 0.462 33 D N 9.276 129.664 120.400 -0.020 0.000 2.911 33 D HA -0.300 4.337 4.640 -0.006 0.000 0.227 33 D C -0.204 176.080 176.300 -0.027 0.000 1.164 33 D CA 0.760 54.749 54.000 -0.018 0.000 0.782 33 D CB -0.600 40.188 40.800 -0.019 0.000 1.094 33 D HN 0.765 9.139 8.370 0.007 0.000 0.425 34 G N -5.333 103.447 108.800 -0.033 0.000 2.176 34 G HA2 -0.387 3.556 3.960 -0.028 0.000 0.253 34 G HA3 -0.387 3.558 3.960 -0.025 0.000 0.253 34 G C -0.809 174.059 174.900 -0.053 0.000 0.979 34 G CA -0.023 45.056 45.100 -0.034 0.000 0.641 34 G HN -0.011 8.229 8.290 -0.032 0.031 0.530 35 T N 4.158 118.665 114.554 -0.079 0.000 2.792 35 T HA 0.154 4.459 4.350 -0.075 0.000 0.280 35 T C -0.842 173.757 174.700 -0.168 0.000 0.990 35 T CA -0.937 61.105 62.100 -0.096 0.000 0.960 35 T CB 1.812 70.632 68.868 -0.079 0.000 0.939 35 T HN -0.102 7.866 8.240 -0.084 0.222 0.439 36 T N 9.611 124.075 114.554 -0.150 0.000 2.853 36 T HA 0.151 4.533 4.350 -0.280 -0.200 0.298 36 T C -0.384 174.173 174.700 -0.239 0.000 0.978 36 T CA 1.736 63.712 62.100 -0.205 0.000 1.152 36 T CB 0.384 69.183 68.868 -0.115 0.000 0.914 36 T HN 0.456 8.634 8.240 -0.103 0.000 0.539 37 K N 7.921 128.068 120.400 -0.421 0.000 2.427 37 K HA 0.377 4.634 4.320 -0.104 0.000 0.252 37 K C -1.353 175.222 176.600 -0.040 0.000 0.931 37 K CA -2.033 54.103 56.287 -0.252 0.000 0.793 37 K CB 3.817 36.134 32.500 -0.305 0.000 1.211 37 K HN 0.484 8.338 8.250 -0.661 0.000 0.426 38 S N 2.350 118.096 115.700 0.076 0.000 2.562 38 S HA 0.386 5.001 4.470 0.015 -0.136 0.275 38 S C -1.162 173.487 174.600 0.082 0.000 1.281 38 S CA 0.034 58.253 58.200 0.032 0.000 1.045 38 S CB 1.007 64.160 63.200 -0.077 0.000 0.962 38 S HN 0.381 8.729 8.310 0.063 0.000 0.503 39 V N 3.738 123.576 119.914 -0.127 0.000 2.760 39 V HA 0.602 4.740 4.120 -0.218 -0.149 0.309 39 V C -2.629 173.167 176.094 -0.497 0.000 1.077 39 V CA -2.160 59.948 62.300 -0.320 0.000 0.910 39 V CB 3.809 35.309 31.823 -0.538 0.000 1.008 39 V HN 0.602 8.685 8.190 -0.178 0.000 0.424 40 Y N 6.932 127.089 120.300 -0.239 0.000 2.330 40 Y HA 0.564 5.240 4.550 -0.107 -0.191 0.336 40 Y C -0.731 175.038 175.900 -0.218 0.000 1.036 40 Y CA -1.606 56.396 58.100 -0.164 0.000 1.125 40 Y CB 1.909 40.301 38.460 -0.113 0.000 1.194 40 Y HN 1.022 9.182 8.280 -0.031 0.101 0.469 41 Q N 1.346 121.132 119.800 -0.024 0.000 2.387 41 Q HA 0.979 5.409 4.340 -0.178 -0.196 0.273 41 Q C -0.578 175.429 176.000 0.013 0.000 1.089 41 Q CA -2.027 53.716 55.803 -0.101 0.000 0.824 41 Q CB 4.925 33.559 28.738 -0.174 0.000 1.367 41 Q HN 0.876 9.055 8.270 0.036 0.112 0.443 42 G N -1.707 107.038 108.800 -0.092 0.000 2.489 42 G HA2 0.583 4.773 3.960 0.239 0.000 0.305 42 G HA3 0.583 4.611 3.960 0.067 -0.027 0.305 42 G C -3.285 171.480 174.900 -0.225 0.000 1.311 42 G CA 0.629 45.739 45.100 0.017 0.000 0.813 42 G HN -0.172 7.989 8.290 -0.216 0.000 0.480 43 Y N -2.235 118.075 120.300 0.017 0.000 2.429 43 Y HA 0.665 5.360 4.550 -0.013 -0.152 0.342 43 Y C -1.535 174.361 175.900 -0.007 0.000 1.004 43 Y CA -0.845 57.252 58.100 -0.004 0.000 1.075 43 Y CB 4.325 42.781 38.460 -0.006 0.000 1.214 43 Y HN 0.031 8.510 8.280 0.332 0.000 0.455 44 I N 1.272 121.910 120.570 0.114 0.000 2.545 44 I HA 0.978 5.412 4.170 0.062 -0.227 0.292 44 I C -2.465 173.692 176.117 0.066 0.000 1.040 44 I CA -2.704 58.635 61.300 0.065 0.000 1.068 44 I CB 3.655 41.669 38.000 0.023 0.000 1.251 44 I HN 0.419 8.687 8.210 0.097 0.000 0.424 45 E N 5.661 125.888 120.200 0.046 0.000 2.369 45 E HA 0.947 5.500 4.350 0.039 -0.180 0.270 45 E C -2.048 174.563 176.600 0.018 0.000 0.909 45 E CA -2.114 54.307 56.400 0.034 0.000 0.775 45 E CB 4.189 33.906 29.700 0.029 0.000 1.270 45 E HN -0.015 8.368 8.360 0.038 0.000 0.445 46 D N 0.842 121.251 120.400 0.014 0.000 3.561 46 D HA 0.291 4.932 4.640 0.003 0.000 0.302 46 D C -0.936 175.366 176.300 0.002 0.000 1.417 46 D CA -1.544 52.460 54.000 0.007 0.000 0.994 46 D CB 2.319 43.124 40.800 0.009 0.000 1.358 46 D HN -0.052 8.328 8.370 0.016 0.000 0.626 47 D N -1.128 119.273 120.400 0.001 0.000 2.355 47 D HA 0.047 4.684 4.640 -0.004 0.000 0.218 47 D C 0.421 176.721 176.300 -0.001 0.000 1.004 47 D CA 2.177 56.177 54.000 -0.001 0.000 0.880 47 D CB 0.349 41.149 40.800 -0.001 0.000 0.911 47 D HN 0.434 8.805 8.370 0.002 0.000 0.528 48 T N -3.475 111.081 114.554 0.003 0.000 3.507 48 T HA 0.217 4.566 4.350 -0.001 0.000 0.197 48 T C -0.395 174.309 174.700 0.006 0.000 0.847 48 T CA -0.090 62.013 62.100 0.004 0.000 1.531 48 T CB 1.428 70.301 68.868 0.008 0.000 1.834 48 T HN -0.673 7.501 8.240 0.006 0.070 0.433 49 A N 0.694 123.523 122.820 0.014 0.000 3.827 49 A HA 0.243 4.571 4.320 0.014 0.000 0.199 49 A C -2.376 175.227 177.584 0.031 0.000 0.867 49 A CA -0.321 51.727 52.037 0.020 0.000 0.776 49 A CB 1.192 20.206 19.000 0.024 0.000 1.446 49 A HN -0.253 7.907 8.150 0.016 0.000 0.768 50 R N -2.735 117.793 120.500 0.046 0.000 2.739 50 R HA 0.982 5.512 4.340 0.061 -0.153 0.271 50 R C -1.613 174.741 176.300 0.090 0.000 1.010 50 R CA -0.863 55.280 56.100 0.072 0.000 0.897 50 R CB 3.046 33.400 30.300 0.089 0.000 1.236 50 R HN 0.032 8.329 8.270 0.045 0.000 0.466 51 I N 0.108 120.732 120.570 0.090 0.000 3.102 51 I HA 0.281 4.499 4.170 0.080 0.000 0.310 51 I C -2.569 173.527 176.117 -0.035 0.000 1.246 51 I CA -1.690 59.643 61.300 0.055 0.000 0.979 51 I CB 4.615 42.637 38.000 0.036 0.000 1.267 51 I HN 0.341 8.603 8.210 0.086 0.000 0.451 52 R N 2.210 122.626 120.500 -0.140 0.000 2.539 52 R HA 0.457 4.527 4.340 -0.693 -0.147 0.275 52 R C -0.190 175.975 176.300 -0.224 0.000 1.077 52 R CA 0.227 56.096 56.100 -0.385 0.000 1.097 52 R CB 0.922 30.985 30.300 -0.394 0.000 1.018 52 R HN 0.373 8.605 8.270 -0.063 0.000 0.483 53 I N -5.122 115.289 120.570 -0.265 0.000 2.934 53 I HA 0.825 5.059 4.170 -0.115 -0.133 0.306 53 I C -1.762 174.223 176.117 -0.219 0.000 1.110 53 I CA -1.954 59.246 61.300 -0.166 0.000 1.019 53 I CB 4.334 42.270 38.000 -0.106 0.000 1.227 53 I HN 0.435 8.417 8.210 -0.379 0.000 0.434 54 S N 1.720 117.293 115.700 -0.212 0.000 2.619 54 S HA 0.708 5.163 4.470 -0.348 -0.194 0.280 54 S C -1.847 172.555 174.600 -0.330 0.000 1.150 54 S CA -0.470 57.517 58.200 -0.355 0.000 0.978 54 S CB 3.010 65.893 63.200 -0.529 0.000 1.041 54 S HN 0.521 8.748 8.310 -0.139 0.000 0.485 55 S N 4.601 120.107 115.700 -0.324 0.000 2.473 55 S HA 0.511 5.076 4.470 -0.073 -0.139 0.307 55 S C -1.587 172.860 174.600 -0.255 0.000 1.094 55 S CA -1.736 56.365 58.200 -0.166 0.000 1.070 55 S CB 1.811 64.996 63.200 -0.024 0.000 1.019 55 S HN 0.970 8.994 8.310 -0.290 0.112 0.480 56 F N 7.134 127.139 119.950 0.092 0.000 2.391 56 F HA 0.203 4.815 4.527 0.143 0.000 0.359 56 F C 1.615 177.509 175.800 0.157 0.000 1.122 56 F CA -0.233 57.845 58.000 0.129 0.000 1.120 56 F CB 0.469 39.537 39.000 0.113 0.000 1.142 56 F HN -0.070 8.373 8.300 0.240 0.000 0.483 57 G N 7.462 116.469 108.800 0.345 0.000 3.078 57 G HA2 -0.530 3.591 3.960 0.269 0.000 0.227 57 G HA3 -0.530 3.565 3.960 0.225 0.000 0.227 57 G C -0.665 174.369 174.900 0.224 0.000 1.306 57 G CA 0.584 45.846 45.100 0.271 0.000 0.841 57 G HN 0.253 8.746 8.290 0.339 0.000 0.530 58 K N 2.979 123.471 120.400 0.154 0.000 2.350 58 K HA -0.105 4.218 4.320 0.006 0.000 0.279 58 K C -1.063 175.459 176.600 -0.130 0.000 1.027 58 K CA 0.216 56.518 56.287 0.026 0.000 0.969 58 K CB 0.380 32.895 32.500 0.025 0.000 0.954 58 K HN -0.153 8.111 8.250 0.180 0.094 0.474 59 Q N 2.328 121.935 119.800 -0.322 0.000 2.260 59 Q HA -0.079 3.351 4.340 -1.518 0.000 0.238 59 Q C -1.089 174.657 176.000 -0.424 0.000 0.948 59 Q CA -0.389 54.964 55.803 -0.751 0.000 0.895 59 Q CB 1.079 29.432 28.738 -0.641 0.000 1.218 59 Q HN 0.101 8.249 8.270 -0.204 0.000 0.470 60 L N 1.835 122.800 121.223 -0.430 0.000 2.333 60 L HA 0.160 4.407 4.340 -0.156 0.000 0.269 60 L C -0.893 175.880 176.870 -0.161 0.000 1.010 60 L CA -1.225 53.494 54.840 -0.201 0.000 0.818 60 L CB 2.311 44.297 42.059 -0.122 0.000 1.306 60 L HN 0.056 7.895 8.230 -0.652 0.000 0.430 61 Q N 0.063 119.801 119.800 -0.104 0.000 2.309 61 Q HA 0.188 4.475 4.340 -0.087 0.000 0.264 61 Q C -1.239 174.730 176.000 -0.053 0.000 1.008 61 Q CA -1.405 54.351 55.803 -0.078 0.000 0.853 61 Q CB 2.530 31.228 28.738 -0.067 0.000 1.314 61 Q HN -0.164 8.259 8.270 -0.088 -0.207 0.448 62 D N 1.849 122.221 120.400 -0.047 0.000 2.455 62 D HA -0.203 4.522 4.640 -0.026 -0.101 0.241 62 D C 0.706 176.991 176.300 -0.026 0.000 1.138 62 D CA 1.153 55.133 54.000 -0.033 0.000 0.877 62 D CB 0.610 41.389 40.800 -0.036 0.000 1.187 62 D HN 0.162 8.500 8.370 -0.053 0.000 0.451 63 S N 1.609 117.299 115.700 -0.016 0.000 3.402 63 S HA -0.450 4.026 4.470 -0.008 -0.011 0.329 63 S C -1.326 173.263 174.600 -0.018 0.000 1.194 63 S CA 1.444 59.636 58.200 -0.014 0.000 0.951 63 S CB -0.621 62.569 63.200 -0.017 0.000 0.975 63 S HN 0.574 8.795 8.310 -0.009 0.083 0.574 64 D N -0.863 119.524 120.400 -0.021 0.000 2.277 64 D HA 0.097 4.722 4.640 -0.024 0.000 0.249 64 D C -0.561 175.727 176.300 -0.020 0.000 1.134 64 D CA -1.164 52.822 54.000 -0.024 0.000 0.863 64 D CB 0.794 41.574 40.800 -0.033 0.000 1.143 64 D HN -0.736 7.574 8.370 -0.022 0.047 0.458 65 V N -0.829 119.073 119.914 -0.019 0.000 2.427 65 V HA 0.477 4.786 4.120 -0.012 -0.197 0.268 65 V C -0.712 175.373 176.094 -0.015 0.000 1.046 65 V CA -0.539 61.752 62.300 -0.015 0.000 0.970 65 V CB -0.675 31.138 31.823 -0.017 0.000 1.001 65 V HN 0.327 8.505 8.190 -0.020 0.000 0.476 66 V N 0.706 120.613 119.914 -0.012 0.000 3.159 66 V HA 0.728 4.938 4.120 -0.011 -0.096 0.308 66 V C -2.429 173.662 176.094 -0.004 0.000 1.190 66 V CA -2.713 59.581 62.300 -0.011 0.000 1.037 66 V CB 4.564 36.378 31.823 -0.015 0.000 1.060 66 V HN 0.577 8.761 8.190 -0.010 0.000 0.437 67 R N 1.289 121.788 120.500 -0.002 0.000 2.437 67 R HA 0.611 5.084 4.340 0.006 -0.130 0.310 67 R C -1.448 174.858 176.300 0.009 0.000 0.955 67 R CA -1.616 54.487 56.100 0.005 0.000 0.851 67 R CB 3.166 33.469 30.300 0.005 0.000 1.161 67 R HN 0.515 8.676 8.270 -0.003 0.107 0.446 68 I N 7.465 128.045 120.570 0.016 0.000 2.354 68 I HA 0.516 4.847 4.170 0.023 -0.148 0.292 68 I C -1.608 174.529 176.117 0.033 0.000 0.989 68 I CA -0.770 60.545 61.300 0.025 0.000 1.188 68 I CB 1.988 40.005 38.000 0.027 0.000 1.342 68 I HN 0.691 8.910 8.210 0.016 0.000 0.457 69 D N 7.804 128.226 120.400 0.037 0.000 2.350 69 D HA 0.410 5.076 4.640 0.044 0.000 0.245 69 D C -0.450 175.886 176.300 0.060 0.000 1.036 69 D CA -1.205 52.820 54.000 0.041 0.000 0.848 69 D CB 3.394 44.210 40.800 0.026 0.000 1.307 69 D HN 0.423 8.813 8.370 0.034 0.000 0.469 70 N N 0.274 119.021 118.700 0.078 0.000 2.754 70 N HA -0.453 4.382 4.740 0.158 0.000 0.248 70 N C -1.389 174.239 175.510 0.198 0.000 1.093 70 N CA 0.656 53.781 53.050 0.126 0.000 0.699 70 N CB -0.366 38.149 38.487 0.046 0.000 1.016 70 N HN 0.482 8.905 8.380 0.071 0.000 0.552 71 A N -3.536 119.378 122.820 0.157 0.000 2.407 71 A HA -0.038 4.359 4.320 0.130 0.000 0.248 71 A C -0.879 176.786 177.584 0.134 0.000 1.082 71 A CA 0.142 52.258 52.037 0.131 0.000 0.785 71 A CB 1.283 20.333 19.000 0.083 0.000 1.020 71 A HN -0.114 8.103 8.150 0.127 0.009 0.489 72 R N 2.145 122.705 120.500 0.100 0.000 2.294 72 R HA 0.843 5.345 4.340 -0.121 -0.235 0.319 72 R C -0.715 175.590 176.300 0.008 0.000 0.984 72 R CA -1.748 54.353 56.100 0.003 0.000 0.861 72 R CB 2.610 32.933 30.300 0.038 0.000 1.104 72 R HN -0.174 8.167 8.270 0.117 0.000 0.451 73 V N 7.385 127.268 119.914 -0.052 0.000 2.498 73 V HA 0.556 4.874 4.120 0.028 -0.181 0.279 73 V C -0.886 175.198 176.094 -0.016 0.000 1.048 73 V CA -0.254 62.038 62.300 -0.015 0.000 0.967 73 V CB -0.039 31.762 31.823 -0.037 0.000 0.988 73 V HN -0.237 7.873 8.190 -0.133 0.000 0.473 74 A N 7.901 130.743 122.820 0.036 0.000 2.594 74 A HA 0.404 4.665 4.320 -0.099 0.000 0.291 74 A C -3.083 174.472 177.584 -0.049 0.000 1.105 74 A CA -0.833 51.184 52.037 -0.033 0.000 0.694 74 A CB 3.614 22.629 19.000 0.025 0.000 1.291 74 A HN 0.464 8.664 8.150 0.083 0.000 0.410 75 Q N -0.662 119.000 119.800 -0.230 0.000 2.372 75 Q HA 0.399 4.909 4.340 -0.019 -0.181 0.259 75 Q C -1.179 174.602 176.000 -0.366 0.000 0.993 75 Q CA -0.884 54.814 55.803 -0.175 0.000 0.854 75 Q CB 1.038 29.683 28.738 -0.156 0.000 1.231 75 Q HN 0.168 8.249 8.270 -0.315 0.000 0.462 76 F N 4.017 123.984 119.950 0.029 0.000 2.467 76 F HA 0.200 4.738 4.527 0.018 0.000 0.336 76 F C -0.195 175.660 175.800 0.091 0.000 1.123 76 F CA -0.808 57.215 58.000 0.039 0.000 0.964 76 F CB 2.400 41.415 39.000 0.025 0.000 1.136 76 F HN 1.086 9.436 8.300 0.243 0.096 0.447 77 N N 5.312 124.133 118.700 0.202 0.000 2.714 77 N HA -0.385 4.413 4.740 0.098 0.000 0.250 77 N C -0.558 174.951 175.510 -0.003 0.000 1.117 77 N CA 0.424 53.574 53.050 0.166 0.000 0.719 77 N CB -1.043 37.626 38.487 0.304 0.000 1.081 77 N HN 0.940 9.406 8.380 0.144 0.000 0.557 78 G N -6.935 101.799 108.800 -0.109 0.000 2.148 78 G HA2 -0.388 3.446 3.960 -0.211 0.000 0.254 78 G HA3 -0.388 3.333 3.960 -0.398 0.000 0.254 78 G C -0.706 173.904 174.900 -0.484 0.000 0.981 78 G CA 0.090 45.004 45.100 -0.309 0.000 0.670 78 G HN 0.221 8.448 8.290 -0.055 0.030 0.528 79 Y N -1.186 119.134 120.300 0.034 0.000 2.409 79 Y HA 0.160 4.728 4.550 0.030 0.000 0.343 79 Y C -1.143 174.789 175.900 0.053 0.000 0.973 79 Y CA -1.612 56.514 58.100 0.043 0.000 1.064 79 Y CB 2.349 40.842 38.460 0.054 0.000 1.207 79 Y HN -0.211 7.929 8.280 0.101 0.201 0.452 80 L N 3.370 124.706 121.223 0.190 0.000 2.397 80 L HA 0.421 4.997 4.340 0.096 -0.179 0.271 80 L C -0.120 176.830 176.870 0.133 0.000 1.148 80 L CA 0.547 55.459 54.840 0.121 0.000 0.825 80 L CB 1.090 43.192 42.059 0.072 0.000 1.117 80 L HN 0.570 8.920 8.230 0.199 0.000 0.456 81 S N -0.860 114.919 115.700 0.131 0.000 2.588 81 S HA 0.526 5.123 4.470 0.043 -0.101 0.269 81 S C -1.936 172.716 174.600 0.087 0.000 1.157 81 S CA -1.416 56.839 58.200 0.092 0.000 0.824 81 S CB 3.056 66.312 63.200 0.094 0.000 1.126 81 S HN 0.395 8.784 8.310 0.133 0.000 0.464 82 L N 0.764 122.011 121.223 0.040 0.000 2.272 82 L HA 0.471 5.006 4.340 0.063 -0.157 0.289 82 L C -0.499 176.402 176.870 0.050 0.000 1.032 82 L CA -0.873 53.995 54.840 0.048 0.000 0.810 82 L CB 1.164 43.240 42.059 0.028 0.000 1.205 82 L HN -0.017 8.214 8.230 0.002 0.000 0.422 83 S N 4.546 120.309 115.700 0.105 0.000 2.429 83 S HA 0.589 5.307 4.470 0.079 -0.200 0.302 83 S C -0.769 173.930 174.600 0.164 0.000 1.115 83 S CA -0.537 57.755 58.200 0.153 0.000 1.095 83 S CB 1.253 64.623 63.200 0.283 0.000 0.987 83 S HN 0.915 9.179 8.310 0.113 0.113 0.474 84 V N 7.056 127.059 119.914 0.148 0.000 2.334 84 V HA 0.191 4.392 4.120 0.135 0.000 0.267 84 V C -0.633 175.603 176.094 0.237 0.000 1.040 84 V CA -1.424 60.965 62.300 0.148 0.000 0.866 84 V CB -0.575 31.297 31.823 0.082 0.000 1.019 84 V HN 0.618 8.862 8.190 0.090 0.000 0.468 85 G N 6.164 115.091 108.800 0.212 0.000 2.537 85 G HA2 0.098 4.226 3.960 0.279 0.000 0.297 85 G HA3 0.098 4.146 3.960 0.145 0.000 0.297 85 G C 0.183 175.168 174.900 0.142 0.000 1.310 85 G CA -1.334 43.884 45.100 0.197 0.000 1.027 85 G HN -0.048 8.349 8.290 0.177 0.000 0.505 86 D N -1.366 119.101 120.400 0.112 0.000 2.312 86 D HA -0.163 4.530 4.640 0.090 0.000 0.211 86 D C 1.499 177.836 176.300 0.061 0.000 0.964 86 D CA 2.304 56.354 54.000 0.083 0.000 0.877 86 D CB 0.030 40.871 40.800 0.068 0.000 0.924 86 D HN 0.278 8.708 8.370 0.099 0.000 0.515 87 S N -1.660 114.077 115.700 0.063 0.000 2.501 87 S HA -0.048 4.440 4.470 0.030 0.000 0.220 87 S C -0.204 174.422 174.600 0.045 0.000 0.997 87 S CA 0.554 58.780 58.200 0.044 0.000 0.919 87 S CB 0.066 63.291 63.200 0.042 0.000 0.778 87 S HN -0.083 8.221 8.310 0.075 0.051 0.523 88 S N 2.093 117.834 115.700 0.068 0.000 2.645 88 S HA -0.071 4.434 4.470 0.057 0.000 0.266 88 S C -1.001 173.626 174.600 0.046 0.000 1.258 88 S CA -0.425 57.815 58.200 0.065 0.000 0.990 88 S CB 1.455 64.709 63.200 0.091 0.000 0.967 88 S HN -0.670 7.523 8.310 0.084 0.167 0.556 89 R N 0.648 121.170 120.500 0.038 0.000 2.621 89 R HA 0.346 4.701 4.340 0.025 0.000 0.292 89 R C -2.318 173.996 176.300 0.023 0.000 0.969 89 R CA -0.718 55.397 56.100 0.025 0.000 0.887 89 R CB 3.410 33.719 30.300 0.016 0.000 1.180 89 R HN -0.304 7.991 8.270 0.041 0.000 0.450 90 I N 5.702 126.281 120.570 0.016 0.000 2.436 90 I HA 0.644 5.017 4.170 0.011 -0.197 0.289 90 I C -0.817 175.301 176.117 0.002 0.000 1.010 90 I CA -1.254 60.051 61.300 0.008 0.000 1.098 90 I CB 2.618 40.620 38.000 0.003 0.000 1.266 90 I HN 0.460 8.679 8.210 0.015 0.000 0.434 91 E N 7.202 127.403 120.200 0.000 0.000 2.199 91 E HA 0.457 4.805 4.350 -0.004 0.000 0.265 91 E C -1.176 175.420 176.600 -0.006 0.000 0.882 91 E CA -1.638 54.760 56.400 -0.003 0.000 0.759 91 E CB 3.289 32.989 29.700 -0.000 0.000 1.148 91 E HN 0.459 8.820 8.360 0.002 0.000 0.412 92 S N 4.147 119.841 115.700 -0.010 0.000 2.592 92 S HA 0.053 4.514 4.470 -0.014 0.000 0.271 92 S C 0.053 174.647 174.600 -0.011 0.000 1.326 92 S CA -0.100 58.092 58.200 -0.013 0.000 1.024 92 S CB 0.823 64.013 63.200 -0.016 0.000 0.921 92 S HN 0.475 8.779 8.310 -0.010 0.000 0.527 93 V N 4.693 124.600 119.914 -0.012 0.000 2.277 93 V HA -0.001 4.114 4.120 -0.010 0.000 0.269 93 V C -1.067 175.019 176.094 -0.013 0.000 1.036 93 V CA -0.628 61.665 62.300 -0.011 0.000 0.821 93 V CB -1.206 30.610 31.823 -0.012 0.000 1.052 93 V HN -0.104 8.077 8.190 -0.014 0.000 0.462 94 N N 5.767 124.460 118.700 -0.012 0.000 2.236 94 N HA 0.020 4.752 4.740 -0.015 0.000 0.196 94 N C -0.619 174.884 175.510 -0.012 0.000 1.114 94 N CA 0.031 53.073 53.050 -0.013 0.000 0.859 94 N CB 0.914 39.394 38.487 -0.012 0.000 0.982 94 N HN 0.394 8.768 8.380 -0.011 0.000 0.493 95 V N -1.963 117.944 119.914 -0.011 0.000 2.417 95 V HA 0.153 4.267 4.120 -0.010 0.000 0.291 95 V C -0.735 175.352 176.094 -0.012 0.000 1.024 95 V CA -0.883 61.411 62.300 -0.010 0.000 0.861 95 V CB 0.959 32.778 31.823 -0.007 0.000 0.985 95 V HN -0.754 7.370 8.190 -0.011 0.060 0.436 96 N N 4.980 123.671 118.700 -0.014 0.000 2.508 96 N HA -0.048 4.677 4.740 -0.024 0.000 0.264 96 N C -0.377 175.124 175.510 -0.016 0.000 1.216 96 N CA 0.346 53.384 53.050 -0.020 0.000 0.943 96 N CB 0.689 39.163 38.487 -0.023 0.000 1.113 96 N HN 0.187 8.559 8.380 -0.012 0.000 0.447 97 I N -1.479 119.079 120.570 -0.020 0.000 2.901 97 I HA 0.382 4.548 4.170 -0.007 0.000 0.289 97 I C -1.650 174.456 176.117 -0.019 0.000 1.553 97 I CA -2.046 59.246 61.300 -0.013 0.000 0.829 97 I CB 0.725 38.719 38.000 -0.009 0.000 1.840 97 I HN -0.059 8.134 8.210 -0.029 0.000 0.606 98 P HA 0.118 4.503 4.420 -0.058 0.000 0.207 98 P C -0.254 177.052 177.300 0.009 0.000 1.212 98 P CA 0.661 63.742 63.100 -0.032 0.000 0.914 98 P CB 0.501 32.174 31.700 -0.046 0.000 0.750 99 L N -2.667 118.577 121.223 0.034 0.000 0.587 99 L HA -0.370 4.008 4.340 0.063 0.000 0.356 99 L C -0.624 176.295 176.870 0.082 0.000 0.984 99 L CA 0.014 54.887 54.840 0.055 0.000 1.223 99 L CB -0.560 41.521 42.059 0.037 0.000 0.012 99 L HN -0.341 7.908 8.230 0.032 0.000 0.092 100 E N -4.016 116.245 120.200 0.101 0.000 9.118 100 E HA -0.257 4.199 4.350 0.178 0.000 0.465 100 E C -0.745 175.967 176.600 0.186 0.000 1.357 100 E CA 0.774 57.253 56.400 0.131 0.000 2.356 100 E CB 0.308 30.037 29.700 0.049 0.000 1.026 100 E HN 0.065 8.481 8.360 0.093 0.000 0.393 101 H N -0.563 118.595 119.070 0.147 0.000 2.723 101 H HA 0.165 4.879 4.556 0.264 0.000 0.294 101 H C 0.111 175.549 175.328 0.184 0.000 1.079 101 H CA -0.400 55.763 56.048 0.191 0.000 1.411 101 H CB 0.046 29.882 29.762 0.124 0.000 1.439 101 H HN 0.223 8.716 8.280 0.355 0.000 0.474 102 H N 3.807 122.914 119.070 0.061 0.000 2.539 102 H HA 0.067 4.545 4.556 -0.131 0.000 0.267 102 H C -0.628 174.657 175.328 -0.072 0.000 0.982 102 H CA 0.359 56.363 56.048 -0.073 0.000 1.146 102 H CB -0.731 28.977 29.762 -0.090 0.000 1.382 102 H HN 0.507 9.007 8.280 0.366 0.000 0.577 103 H N -0.215 118.570 119.070 -0.475 0.000 2.353 103 H HA -0.228 4.035 4.556 -0.488 0.000 0.300 103 H C -0.106 174.973 175.328 -0.415 0.000 1.090 103 H CA 2.909 58.679 56.048 -0.463 0.000 1.327 103 H CB 0.289 29.797 29.762 -0.424 0.000 1.383 103 H HN -0.071 8.111 8.280 -0.028 0.080 0.508 104 H N -3.224 115.988 119.070 0.236 0.000 2.495 104 H HA 0.280 4.928 4.556 0.152 0.000 0.348 104 H C 0.197 175.531 175.328 0.011 0.000 1.113 104 H CA -1.031 55.113 56.048 0.160 0.000 1.195 104 H CB 1.904 31.810 29.762 0.240 0.000 1.521 104 H HN -0.153 8.352 8.280 0.375 0.000 0.509 105 H N 1.178 120.351 119.070 0.173 0.000 2.389 105 H HA -0.190 4.362 4.556 -0.006 0.000 0.299 105 H C -0.144 175.188 175.328 0.005 0.000 1.081 105 H CA 1.137 57.190 56.048 0.009 0.000 1.345 105 H CB -0.078 29.637 29.762 -0.078 0.000 1.393 105 H HN 0.482 8.842 8.280 0.133 0.000 0.520 106 H N 0.000 118.751 119.070 -0.531 0.000 2.539 106 H HA 0.000 4.535 4.556 -0.035 0.000 0.296 106 H CA 0.000 55.941 56.048 -0.179 0.000 1.023 106 H CB 0.000 29.638 29.762 -0.206 0.000 1.292 106 H HN 0.000 7.471 8.280 -1.325 0.014 0.496