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 1pd7_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESDSVEFNNA ISYVNKIKTR FLDHPEIYRS FLEILHTYQK EQLHTKGRPF DATA SEQUENCE RGMSEEEVFT EVANLFRGQE DLLSEFGQFL PEAKR 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 E HA 0.000 4.355 4.350 0.008 0.000 0.291 1 E C 0.000 176.605 176.600 0.008 0.000 1.382 1 E CA 0.000 56.405 56.400 0.008 0.000 0.976 1 E CB 0.000 29.707 29.700 0.011 0.000 0.812 2 S N 1.001 116.705 115.700 0.006 0.000 2.862 2 S HA -0.111 4.359 4.470 0.000 0.000 0.856 2 S C -1.774 172.833 174.600 0.013 0.000 0.886 2 S CA 0.108 58.310 58.200 0.003 0.000 1.464 2 S CB 0.460 63.655 63.200 -0.008 0.000 1.050 2 S HN -0.278 8.036 8.310 0.006 0.000 0.253 3 D N 4.307 124.716 120.400 0.014 0.000 2.336 3 D HA 0.187 4.849 4.640 0.036 0.000 0.249 3 D C -0.451 175.875 176.300 0.044 0.000 1.213 3 D CA 0.597 54.615 54.000 0.030 0.000 0.870 3 D CB 0.642 41.459 40.800 0.028 0.000 1.076 3 D HN 0.232 8.607 8.370 0.008 0.000 0.483 4 S N 2.962 118.709 115.700 0.079 0.000 3.073 4 S HA 0.127 4.694 4.470 0.162 0.000 0.252 4 S C 0.539 175.263 174.600 0.207 0.000 0.953 4 S CA -0.428 57.862 58.200 0.150 0.000 1.105 4 S CB 0.896 64.180 63.200 0.141 0.000 1.070 4 S HN 0.199 8.554 8.310 0.074 0.000 0.574 5 V N 4.247 124.243 119.914 0.137 0.000 2.307 5 V HA -0.339 3.846 4.120 0.109 0.000 0.245 5 V C 1.024 177.197 176.094 0.131 0.000 1.045 5 V CA 2.800 65.167 62.300 0.113 0.000 1.024 5 V CB -0.229 31.636 31.823 0.071 0.000 0.651 5 V HN -0.197 8.056 8.190 0.104 0.000 0.449 6 E N -0.396 119.889 120.200 0.142 0.000 2.285 6 E HA -0.200 4.219 4.350 0.115 0.000 0.194 6 E C 2.327 179.079 176.600 0.254 0.000 0.997 6 E CA 2.650 59.141 56.400 0.153 0.000 0.845 6 E CB -0.799 28.966 29.700 0.108 0.000 0.782 6 E HN 0.198 8.633 8.360 0.126 0.000 0.491 7 F N 1.924 121.940 119.950 0.111 0.000 2.102 7 F HA -0.266 4.342 4.527 0.136 0.000 0.298 7 F C 0.733 176.607 175.800 0.122 0.000 1.105 7 F CA 2.999 61.068 58.000 0.114 0.000 1.239 7 F CB -0.022 39.024 39.000 0.077 0.000 0.991 7 F HN -0.121 8.262 8.300 0.358 0.132 0.474 8 N N -1.234 117.483 118.700 0.029 0.000 2.331 8 N HA -0.248 4.351 4.740 -0.236 0.000 0.180 8 N C 2.150 177.663 175.510 0.005 0.000 1.019 8 N CA 2.858 55.870 53.050 -0.063 0.000 0.881 8 N CB -0.609 37.904 38.487 0.043 0.000 0.972 8 N HN -0.596 7.788 8.380 0.190 0.111 0.435 9 N N 0.791 119.543 118.700 0.087 0.000 2.223 9 N HA -0.291 4.517 4.740 0.113 0.000 0.185 9 N C 1.501 177.169 175.510 0.263 0.000 1.016 9 N CA 3.047 56.181 53.050 0.141 0.000 0.863 9 N CB -0.658 37.898 38.487 0.116 0.000 0.983 9 N HN 0.171 8.539 8.380 0.107 0.076 0.429 10 A N 0.810 123.795 122.820 0.275 0.000 1.897 10 A HA -0.176 4.390 4.320 0.410 0.000 0.215 10 A C 1.846 179.461 177.584 0.052 0.000 1.181 10 A CA 2.959 55.129 52.037 0.221 0.000 0.620 10 A CB -0.513 18.539 19.000 0.086 0.000 0.821 10 A HN -0.487 7.682 8.150 0.203 0.103 0.443 11 I N -1.255 119.244 120.570 -0.118 0.000 2.127 11 I HA -0.567 3.519 4.170 -0.141 0.000 0.241 11 I C 1.965 178.082 176.117 0.000 0.000 1.075 11 I CA 1.613 62.831 61.300 -0.136 0.000 1.334 11 I CB -1.721 36.130 38.000 -0.248 0.000 1.040 11 I HN 0.137 8.146 8.210 -0.238 0.058 0.405 12 S N -0.016 115.712 115.700 0.047 0.000 2.400 12 S HA -0.341 4.164 4.470 0.059 0.000 0.232 12 S C 2.541 177.247 174.600 0.177 0.000 1.025 12 S CA 3.743 61.998 58.200 0.093 0.000 0.993 12 S CB -0.377 62.878 63.200 0.091 0.000 0.808 12 S HN 0.420 8.635 8.310 0.024 0.110 0.478 13 Y N 3.506 123.854 120.300 0.081 0.000 2.133 13 Y HA -0.224 4.394 4.550 0.113 0.000 0.287 13 Y C 1.771 177.744 175.900 0.123 0.000 1.134 13 Y CA 1.903 60.077 58.100 0.123 0.000 1.133 13 Y CB -0.404 38.176 38.460 0.201 0.000 0.987 13 Y HN -0.804 7.562 8.280 0.326 0.109 0.502 14 V N -0.508 119.414 119.914 0.013 0.000 2.332 14 V HA -0.741 3.354 4.120 -0.042 0.000 0.248 14 V C 1.813 177.954 176.094 0.078 0.000 1.055 14 V CA 4.906 67.209 62.300 0.004 0.000 1.038 14 V CB -0.434 31.403 31.823 0.024 0.000 0.651 14 V HN 0.080 8.322 8.190 0.085 0.000 0.450 15 N N -1.104 117.636 118.700 0.065 0.000 2.166 15 N HA -0.382 4.399 4.740 0.068 0.000 0.186 15 N C 1.531 177.057 175.510 0.027 0.000 1.019 15 N CA 3.965 57.046 53.050 0.052 0.000 0.856 15 N CB 0.027 38.533 38.487 0.032 0.000 0.993 15 N HN 0.405 8.712 8.380 0.055 0.106 0.426 16 K N 0.604 121.021 120.400 0.028 0.000 2.057 16 K HA -0.293 4.011 4.320 -0.027 0.000 0.207 16 K C 2.194 178.732 176.600 -0.104 0.000 1.049 16 K CA 3.260 59.540 56.287 -0.012 0.000 0.931 16 K CB -0.134 32.402 32.500 0.060 0.000 0.714 16 K HN -0.441 7.767 8.250 0.066 0.081 0.440 17 I N -0.555 119.944 120.570 -0.118 0.000 2.163 17 I HA -0.585 3.313 4.170 -0.454 0.000 0.243 17 I C 1.305 177.410 176.117 -0.020 0.000 1.085 17 I CA 4.602 65.787 61.300 -0.191 0.000 1.347 17 I CB -0.048 37.866 38.000 -0.143 0.000 1.044 17 I HN 0.174 8.335 8.210 -0.080 0.000 0.408 18 K N -1.473 119.010 120.400 0.139 0.000 2.147 18 K HA -0.326 4.167 4.320 0.288 0.000 0.205 18 K C 1.481 178.087 176.600 0.011 0.000 1.049 18 K CA 3.219 59.601 56.287 0.158 0.000 0.936 18 K CB -0.316 32.265 32.500 0.134 0.000 0.722 18 K HN 0.187 8.421 8.250 0.152 0.107 0.446 19 T N -0.356 114.171 114.554 -0.046 0.000 2.942 19 T HA -0.118 4.195 4.350 -0.062 0.000 0.265 19 T C 2.391 177.011 174.700 -0.134 0.000 1.062 19 T CA 3.344 65.398 62.100 -0.077 0.000 1.139 19 T CB 0.023 68.852 68.868 -0.065 0.000 0.883 19 T HN -0.292 7.926 8.240 -0.037 0.000 0.468 20 R N 0.349 120.696 120.500 -0.254 0.000 2.127 20 R HA -0.057 4.127 4.340 -0.260 0.000 0.217 20 R C 1.768 177.817 176.300 -0.419 0.000 1.074 20 R CA 0.355 56.221 56.100 -0.390 0.000 0.991 20 R CB -0.009 29.950 30.300 -0.568 0.000 0.895 20 R HN 0.028 8.129 8.270 -0.282 0.000 0.450 21 F N 0.147 120.043 119.950 -0.090 0.000 2.733 21 F HA 0.191 4.719 4.527 0.002 0.000 0.344 21 F C -0.962 174.818 175.800 -0.033 0.000 1.179 21 F CA -1.080 56.898 58.000 -0.037 0.000 1.316 21 F CB -2.760 36.217 39.000 -0.038 0.000 1.577 21 F HN 0.235 8.348 8.300 -0.312 0.000 0.591 22 L N -1.099 120.149 121.223 0.042 0.000 2.307 22 L HA -0.137 4.206 4.340 0.005 0.000 0.211 22 L C 1.156 177.998 176.870 -0.047 0.000 1.099 22 L CA 1.659 56.493 54.840 -0.010 0.000 0.816 22 L CB 0.081 42.111 42.059 -0.049 0.000 0.952 22 L HN -0.603 7.531 8.230 -0.030 0.078 0.455 23 D N -1.361 118.963 120.400 -0.126 0.000 2.312 23 D HA -0.133 4.389 4.640 -0.198 0.000 0.211 23 D C -0.280 175.808 176.300 -0.354 0.000 0.964 23 D CA 1.923 55.744 54.000 -0.298 0.000 0.877 23 D CB 0.243 40.733 40.800 -0.517 0.000 0.924 23 D HN 0.031 8.336 8.370 -0.109 0.000 0.515 24 H N -1.683 117.442 119.070 0.093 0.000 2.541 24 H HA 0.410 4.978 4.556 0.020 0.000 0.246 24 H C -1.230 174.125 175.328 0.045 0.000 1.341 24 H CA -3.018 53.063 56.048 0.055 0.000 1.469 24 H CB 0.611 30.402 29.762 0.048 0.000 1.472 24 H HN -0.397 7.852 8.280 0.105 0.094 0.503 25 P HA 0.128 4.612 4.420 0.106 0.000 0.241 25 P C 0.652 178.011 177.300 0.098 0.000 1.191 25 P CA 0.712 63.866 63.100 0.090 0.000 0.771 25 P CB 0.714 32.438 31.700 0.039 0.000 0.929 26 E N -1.330 118.914 120.200 0.072 0.000 2.170 26 E HA -0.099 4.282 4.350 0.053 0.000 0.191 26 E C 1.818 178.429 176.600 0.018 0.000 0.981 26 E CA 2.466 58.890 56.400 0.040 0.000 0.830 26 E CB -0.426 29.283 29.700 0.015 0.000 0.775 26 E HN 0.241 8.581 8.360 0.084 0.070 0.470 27 I N -0.342 120.199 120.570 -0.047 0.000 2.335 27 I HA -0.302 3.786 4.170 -0.136 0.000 0.251 27 I C 1.732 177.877 176.117 0.045 0.000 1.129 27 I CA 0.751 61.970 61.300 -0.135 0.000 1.402 27 I CB -1.052 36.608 38.000 -0.566 0.000 1.069 27 I HN -0.711 7.459 8.210 -0.066 0.000 0.424 28 Y N -1.021 119.296 120.300 0.028 0.000 2.483 28 Y HA -0.362 4.292 4.550 0.172 0.000 0.291 28 Y C 1.284 177.205 175.900 0.035 0.000 1.143 28 Y CA 3.156 61.305 58.100 0.083 0.000 1.289 28 Y CB -0.071 38.429 38.460 0.067 0.000 0.983 28 Y HN -0.470 7.955 8.280 0.271 0.018 0.556 29 R N -2.549 118.010 120.500 0.099 0.000 2.051 29 R HA -0.151 4.204 4.340 0.025 0.000 0.225 29 R C 1.716 177.986 176.300 -0.050 0.000 1.155 29 R CA 1.964 58.078 56.100 0.023 0.000 0.945 29 R CB 0.080 30.398 30.300 0.029 0.000 0.840 29 R HN -0.166 8.002 8.270 0.105 0.165 0.432 30 S N -0.326 115.357 115.700 -0.028 0.000 2.414 30 S HA -0.120 4.311 4.470 -0.065 0.000 0.227 30 S C 2.195 176.774 174.600 -0.036 0.000 1.022 30 S CA 2.694 60.867 58.200 -0.045 0.000 0.958 30 S CB 0.226 63.402 63.200 -0.039 0.000 0.797 30 S HN -0.712 7.593 8.310 -0.008 0.000 0.493 31 F N 4.761 124.600 119.950 -0.185 0.000 2.043 31 F HA -0.415 3.982 4.527 -0.217 0.000 0.297 31 F C 1.074 176.720 175.800 -0.257 0.000 1.121 31 F CA 2.936 60.815 58.000 -0.203 0.000 1.199 31 F CB -0.245 38.680 39.000 -0.124 0.000 0.968 31 F HN 0.034 8.410 8.300 0.127 0.000 0.478 32 L N -3.661 117.213 121.223 -0.581 0.000 2.109 32 L HA -0.367 3.425 4.340 -0.914 0.000 0.207 32 L C 2.182 178.457 176.870 -0.992 0.000 1.086 32 L CA 2.648 56.980 54.840 -0.848 0.000 0.760 32 L CB -0.701 40.888 42.059 -0.783 0.000 0.910 32 L HN -0.679 7.286 8.230 -0.442 0.000 0.437 33 E N 0.183 119.967 120.200 -0.694 0.000 2.114 33 E HA -0.373 3.707 4.350 -0.450 0.000 0.199 33 E C 2.853 179.338 176.600 -0.192 0.000 1.008 33 E CA 3.192 59.352 56.400 -0.400 0.000 0.810 33 E CB -0.354 29.252 29.700 -0.157 0.000 0.739 33 E HN -0.735 7.329 8.360 -0.493 0.000 0.456 34 I N -1.672 118.810 120.570 -0.147 0.000 2.202 34 I HA -0.395 3.775 4.170 -0.000 0.000 0.242 34 I C 2.355 178.472 176.117 0.000 0.000 1.091 34 I CA 3.816 65.092 61.300 -0.040 0.000 1.368 34 I CB 0.147 38.135 38.000 -0.019 0.000 1.058 34 I HN -0.367 7.744 8.210 -0.165 0.000 0.410 35 L N -2.319 118.856 121.223 -0.081 0.000 2.362 35 L HA -0.378 3.996 4.340 0.057 0.000 0.219 35 L C 1.721 178.668 176.870 0.128 0.000 1.134 35 L CA 2.211 57.042 54.840 -0.015 0.000 0.807 35 L CB -1.494 40.467 42.059 -0.163 0.000 0.927 35 L HN -0.660 7.449 8.230 -0.201 0.000 0.447 36 H N -0.748 118.316 119.070 -0.010 0.000 2.491 36 H HA -0.254 4.308 4.556 0.010 0.000 0.290 36 H C 2.641 177.994 175.328 0.043 0.000 1.050 36 H CA 2.385 58.437 56.048 0.006 0.000 1.309 36 H CB -0.111 29.636 29.762 -0.026 0.000 1.392 36 H HN 0.504 8.517 8.280 -0.086 0.216 0.554 37 T N 0.880 115.544 114.554 0.183 0.000 2.821 37 T HA -0.372 4.034 4.350 0.093 0.000 0.267 37 T C 0.327 175.133 174.700 0.177 0.000 1.046 37 T CA 4.218 66.400 62.100 0.137 0.000 1.139 37 T CB 0.055 68.990 68.868 0.113 0.000 0.871 37 T HN -0.533 7.684 8.240 0.158 0.118 0.454 38 Y N 1.229 121.578 120.300 0.082 0.000 2.092 38 Y HA -0.394 4.214 4.550 0.096 0.000 0.282 38 Y C 1.974 177.925 175.900 0.084 0.000 1.126 38 Y CA 3.329 61.481 58.100 0.087 0.000 1.111 38 Y CB 0.134 38.644 38.460 0.083 0.000 0.987 38 Y HN -0.875 7.491 8.280 0.325 0.109 0.489 39 Q N -2.041 117.977 119.800 0.364 0.000 2.364 39 Q HA -0.309 4.218 4.340 0.312 0.000 0.207 39 Q C 2.224 178.301 176.000 0.128 0.000 0.970 39 Q CA 2.345 58.296 55.803 0.247 0.000 0.888 39 Q CB -0.196 28.651 28.738 0.182 0.000 0.951 39 Q HN 0.029 8.520 8.270 0.367 0.000 0.469 40 K N -0.304 120.153 120.400 0.094 0.000 2.107 40 K HA -0.439 3.886 4.320 0.008 0.000 0.211 40 K C 2.138 178.787 176.600 0.082 0.000 1.049 40 K CA 3.388 59.701 56.287 0.045 0.000 0.927 40 K CB -0.229 32.279 32.500 0.012 0.000 0.714 40 K HN -0.628 7.651 8.250 0.118 0.042 0.452 41 E N -1.765 118.501 120.200 0.110 0.000 2.086 41 E HA -0.451 3.996 4.350 0.162 0.000 0.205 41 E C 2.306 178.975 176.600 0.114 0.000 1.027 41 E CA 2.766 59.244 56.400 0.130 0.000 0.830 41 E CB -1.507 28.270 29.700 0.128 0.000 0.751 41 E HN -0.606 7.790 8.360 0.094 0.020 0.456 42 Q N -1.820 118.036 119.800 0.094 0.000 2.181 42 Q HA -0.239 4.145 4.340 0.073 0.000 0.205 42 Q C 1.557 177.593 176.000 0.061 0.000 0.980 42 Q CA 2.500 58.347 55.803 0.073 0.000 0.862 42 Q CB 0.249 29.025 28.738 0.064 0.000 0.905 42 Q HN -0.702 7.625 8.270 0.095 0.000 0.429 43 L N -5.812 115.449 121.223 0.064 0.000 2.616 43 L HA 0.173 4.537 4.340 0.040 0.000 0.229 43 L C 0.732 177.656 176.870 0.090 0.000 1.110 43 L CA 0.105 54.975 54.840 0.051 0.000 0.884 43 L CB 0.375 42.445 42.059 0.018 0.000 1.115 43 L HN -0.522 7.725 8.230 0.069 0.025 0.481 44 H N 0.411 119.469 119.070 -0.019 0.000 2.415 44 H HA -0.051 4.485 4.556 -0.033 0.000 0.297 44 H C 0.576 175.879 175.328 -0.041 0.000 1.048 44 H CA 1.679 57.706 56.048 -0.035 0.000 1.365 44 H CB 1.433 31.164 29.762 -0.051 0.000 1.421 44 H HN -0.549 7.667 8.280 0.176 0.170 0.533 45 T N -1.169 113.383 114.554 -0.003 0.000 2.816 45 T HA -0.005 4.244 4.350 -0.167 0.000 0.282 45 T C -0.285 174.402 174.700 -0.022 0.000 0.993 45 T CA -0.638 61.413 62.100 -0.081 0.000 0.994 45 T CB 1.001 69.825 68.868 -0.074 0.000 1.025 45 T HN -0.717 7.548 8.240 0.041 0.000 0.529 46 K N 1.122 121.504 120.400 -0.030 0.000 3.045 46 K HA 0.250 4.570 4.320 -0.000 0.000 0.214 46 K C -0.643 175.952 176.600 -0.008 0.000 1.213 46 K CA -0.341 55.939 56.287 -0.011 0.000 1.111 46 K CB -0.911 31.582 32.500 -0.011 0.000 1.454 46 K HN 0.294 8.513 8.250 -0.052 0.000 0.498 47 G N 0.366 109.166 108.800 -0.000 0.000 2.201 47 G HA2 -0.085 3.880 3.960 0.008 0.000 0.102 47 G HA3 -0.085 3.878 3.960 0.004 0.000 0.102 47 G C -2.009 172.904 174.900 0.022 0.000 0.833 47 G CA 0.453 45.557 45.100 0.008 0.000 1.207 47 G HN -0.599 7.637 8.290 0.003 0.055 0.435 48 R N 1.978 122.499 120.500 0.035 0.000 2.500 48 R HA 0.535 4.901 4.340 0.044 0.000 0.275 48 R C -1.609 174.745 176.300 0.091 0.000 1.051 48 R CA -1.766 54.370 56.100 0.060 0.000 1.088 48 R CB -0.028 30.318 30.300 0.076 0.000 1.063 48 R HN 0.048 8.335 8.270 0.028 0.000 0.511 49 P HA 0.155 4.647 4.420 0.119 0.000 0.276 49 P C -1.709 175.706 177.300 0.191 0.000 1.261 49 P CA -0.226 62.942 63.100 0.113 0.000 0.800 49 P CB 0.848 32.585 31.700 0.063 0.000 1.066 50 F N 0.319 120.249 119.950 -0.034 0.000 3.012 50 F HA 0.258 4.757 4.527 -0.047 0.000 0.346 50 F C 0.225 175.973 175.800 -0.087 0.000 1.239 50 F CA -1.069 56.898 58.000 -0.055 0.000 1.028 50 F CB 2.443 41.408 39.000 -0.058 0.000 1.497 50 F HN 0.260 9.108 8.300 0.184 -0.438 0.521 51 R N -0.820 119.641 120.500 -0.065 0.000 2.308 51 R HA 0.145 4.355 4.340 -0.216 0.000 0.202 51 R C -0.018 176.102 176.300 -0.300 0.000 0.898 51 R CA -0.217 55.775 56.100 -0.181 0.000 1.046 51 R CB 0.742 30.928 30.300 -0.190 0.000 1.026 51 R HN 0.314 8.581 8.270 -0.006 0.000 0.512 52 G N -0.430 108.330 108.800 -0.067 0.000 4.951 52 G HA2 -0.297 3.655 3.960 -0.014 0.000 0.295 52 G HA3 -0.297 3.487 3.960 -0.416 -0.074 0.295 52 G C -0.681 174.204 174.900 -0.025 0.000 1.540 52 G CA 0.722 45.739 45.100 -0.139 0.000 1.044 52 G HN -0.085 8.337 8.290 0.221 0.000 0.731 53 M N 1.453 121.007 119.600 -0.077 0.000 3.161 53 M HA 0.291 4.805 4.480 0.055 0.000 0.371 53 M C -1.752 174.569 176.300 0.034 0.000 1.626 53 M CA -1.548 53.768 55.300 0.027 0.000 0.878 53 M CB 1.660 34.300 32.600 0.067 0.000 2.518 53 M HN -0.510 7.637 8.290 -0.239 0.000 0.523 54 S N 0.901 116.648 115.700 0.078 0.000 2.499 54 S HA 0.215 4.727 4.470 0.070 0.000 0.279 54 S C 1.105 175.803 174.600 0.163 0.000 1.219 54 S CA -1.160 57.095 58.200 0.092 0.000 1.062 54 S CB 1.506 64.749 63.200 0.073 0.000 0.978 54 S HN 0.042 8.405 8.310 0.088 0.000 0.489 55 E N 5.831 126.148 120.200 0.194 0.000 2.209 55 E HA -0.349 4.271 4.350 0.450 0.000 0.196 55 E C 1.313 178.073 176.600 0.265 0.000 0.993 55 E CA 2.721 59.299 56.400 0.297 0.000 0.819 55 E CB -0.728 29.129 29.700 0.263 0.000 0.745 55 E HN 0.801 9.246 8.360 0.142 0.000 0.477 56 E N -0.886 119.409 120.200 0.158 0.000 2.204 56 E HA -0.239 4.153 4.350 0.070 0.000 0.195 56 E C 2.163 178.880 176.600 0.194 0.000 0.990 56 E CA 2.762 59.233 56.400 0.120 0.000 0.821 56 E CB -0.515 29.210 29.700 0.040 0.000 0.750 56 E HN 0.430 8.838 8.360 0.117 0.022 0.477 57 E N -0.592 119.723 120.200 0.192 0.000 2.086 57 E HA -0.165 4.270 4.350 0.141 0.000 0.190 57 E C 1.986 178.701 176.600 0.192 0.000 0.975 57 E CA 2.763 59.263 56.400 0.166 0.000 0.813 57 E CB -0.046 29.730 29.700 0.126 0.000 0.768 57 E HN -0.035 8.294 8.360 0.206 0.155 0.457 58 V N 0.729 120.800 119.914 0.262 0.000 2.427 58 V HA -0.390 3.838 4.120 0.180 0.000 0.248 58 V C 1.122 177.363 176.094 0.246 0.000 1.051 58 V CA 3.560 66.016 62.300 0.261 0.000 1.048 58 V CB -0.130 31.892 31.823 0.333 0.000 0.666 58 V HN -0.850 7.518 8.190 0.296 0.000 0.456 59 F N -0.340 119.718 119.950 0.180 0.000 2.046 59 F HA -0.467 3.919 4.527 -0.234 0.000 0.297 59 F C 1.387 177.115 175.800 -0.120 0.000 1.123 59 F CA 4.080 62.083 58.000 0.004 0.000 1.199 59 F CB -0.024 39.056 39.000 0.133 0.000 0.972 59 F HN -0.625 7.986 8.300 0.517 0.000 0.474 60 T N -0.524 114.189 114.554 0.265 0.000 2.699 60 T HA -0.459 4.012 4.350 0.202 0.000 0.268 60 T C 1.971 176.653 174.700 -0.031 0.000 1.036 60 T CA 4.266 66.450 62.100 0.140 0.000 1.147 60 T CB -0.153 68.798 68.868 0.137 0.000 0.862 60 T HN -0.456 7.924 8.240 0.351 0.070 0.446 61 E N -0.051 120.118 120.200 -0.052 0.000 2.016 61 E HA -0.195 4.111 4.350 -0.075 0.000 0.190 61 E C 2.679 179.149 176.600 -0.217 0.000 0.985 61 E CA 2.767 59.110 56.400 -0.095 0.000 0.802 61 E CB -0.204 29.470 29.700 -0.042 0.000 0.762 61 E HN -0.503 7.860 8.360 0.006 0.000 0.448 62 V N 0.794 120.494 119.914 -0.355 0.000 2.439 62 V HA -0.506 3.275 4.120 -0.566 0.000 0.253 62 V C 1.732 177.353 176.094 -0.788 0.000 1.074 62 V CA 3.842 65.739 62.300 -0.673 0.000 1.076 62 V CB -0.448 30.811 31.823 -0.939 0.000 0.664 62 V HN -0.601 7.412 8.190 -0.294 0.000 0.461 63 A N -1.854 120.594 122.820 -0.619 0.000 1.969 63 A HA -0.319 3.702 4.320 -0.499 0.000 0.218 63 A C 1.074 178.528 177.584 -0.217 0.000 1.169 63 A CA 3.060 54.831 52.037 -0.443 0.000 0.635 63 A CB -0.350 18.443 19.000 -0.345 0.000 0.810 63 A HN -0.115 7.658 8.150 -0.546 0.049 0.445 64 N N -2.047 116.547 118.700 -0.178 0.000 2.300 64 N HA -0.234 4.459 4.740 -0.079 0.000 0.179 64 N C 1.482 176.929 175.510 -0.104 0.000 1.016 64 N CA 2.151 55.137 53.050 -0.106 0.000 0.876 64 N CB -0.166 38.274 38.487 -0.079 0.000 0.979 64 N HN -0.301 7.815 8.380 -0.211 0.138 0.432 65 L N -1.348 119.795 121.223 -0.134 0.000 2.017 65 L HA -0.182 4.063 4.340 -0.159 0.000 0.208 65 L C 1.669 178.512 176.870 -0.045 0.000 1.073 65 L CA 2.845 57.613 54.840 -0.120 0.000 0.745 65 L CB -0.192 41.800 42.059 -0.112 0.000 0.894 65 L HN -0.733 7.384 8.230 -0.189 0.000 0.432 66 F N -4.784 115.005 119.950 -0.267 0.000 2.743 66 F HA 0.072 4.599 4.527 0.001 0.000 0.297 66 F C 0.515 176.316 175.800 0.002 0.000 1.131 66 F CA -0.934 57.017 58.000 -0.083 0.000 1.426 66 F CB -0.088 38.853 39.000 -0.099 0.000 1.116 66 F HN -0.583 7.748 8.300 0.051 0.000 0.583 67 R N 0.846 121.408 120.500 0.103 0.000 2.474 67 R HA -0.442 3.923 4.340 0.042 0.000 0.290 67 R C 0.478 176.810 176.300 0.054 0.000 0.918 67 R CA 2.075 58.202 56.100 0.046 0.000 1.130 67 R CB -0.343 29.954 30.300 -0.004 0.000 0.881 67 R HN -0.727 7.511 8.270 0.049 0.062 0.416 68 G N 4.569 113.398 108.800 0.047 0.000 2.424 68 G HA2 -0.229 3.750 3.960 0.032 0.000 0.207 68 G HA3 -0.229 3.758 3.960 0.046 0.000 0.207 68 G C -0.448 174.476 174.900 0.040 0.000 1.061 68 G CA -0.393 44.731 45.100 0.042 0.000 0.657 68 G HN 0.494 8.808 8.290 0.040 0.000 0.508 69 Q N 2.807 122.640 119.800 0.055 0.000 2.456 69 Q HA 0.194 4.636 4.340 0.020 -0.090 0.234 69 Q C -0.470 175.573 176.000 0.071 0.000 1.061 69 Q CA -0.864 54.964 55.803 0.041 0.000 0.896 69 Q CB -0.048 28.686 28.738 -0.006 0.000 1.233 69 Q HN -0.480 7.778 8.270 0.087 0.064 0.506 70 E N 3.921 124.153 120.200 0.055 0.000 2.285 70 E HA -0.272 4.113 4.350 0.058 0.000 0.194 70 E C 0.761 177.408 176.600 0.078 0.000 0.997 70 E CA 2.641 59.079 56.400 0.063 0.000 0.845 70 E CB 0.012 29.747 29.700 0.057 0.000 0.782 70 E HN 0.284 8.670 8.360 0.042 0.000 0.491 71 D N -1.972 118.469 120.400 0.068 0.000 2.219 71 D HA -0.199 4.480 4.640 0.064 0.000 0.205 71 D C 1.821 178.188 176.300 0.113 0.000 0.970 71 D CA 2.463 56.504 54.000 0.069 0.000 0.851 71 D CB -1.022 39.802 40.800 0.040 0.000 0.943 71 D HN 0.390 8.760 8.370 0.051 0.031 0.488 72 L N -1.200 120.124 121.223 0.168 0.000 2.056 72 L HA -0.159 4.430 4.340 0.415 0.000 0.207 72 L C 2.266 179.340 176.870 0.340 0.000 1.078 72 L CA 2.021 57.067 54.840 0.344 0.000 0.749 72 L CB -0.103 42.194 42.059 0.395 0.000 0.901 72 L HN -0.721 7.588 8.230 0.131 0.000 0.433 73 L N -2.231 119.095 121.223 0.171 0.000 2.362 73 L HA -0.201 4.166 4.340 0.045 0.000 0.219 73 L C 2.278 179.285 176.870 0.230 0.000 1.134 73 L CA 1.374 56.262 54.840 0.081 0.000 0.807 73 L CB -2.084 39.895 42.059 -0.133 0.000 0.927 73 L HN -0.098 8.211 8.230 0.131 0.000 0.447 74 S N -0.090 115.706 115.700 0.160 0.000 2.348 74 S HA -0.321 4.233 4.470 0.140 0.000 0.221 74 S C 2.485 177.125 174.600 0.067 0.000 1.033 74 S CA 3.513 61.782 58.200 0.115 0.000 1.010 74 S CB -0.326 62.915 63.200 0.068 0.000 0.891 74 S HN -0.420 7.826 8.310 0.139 0.147 0.442 75 E N 1.363 121.547 120.200 -0.026 0.000 2.274 75 E HA -0.246 4.001 4.350 -0.171 0.000 0.194 75 E C 2.461 178.978 176.600 -0.139 0.000 0.996 75 E CA 2.185 58.447 56.400 -0.230 0.000 0.840 75 E CB -0.302 29.036 29.700 -0.602 0.000 0.772 75 E HN -0.507 7.853 8.360 0.000 0.000 0.491 76 F N 0.705 120.636 119.950 -0.031 0.000 2.269 76 F HA -0.226 4.600 4.527 0.498 0.000 0.301 76 F C 1.308 177.257 175.800 0.248 0.000 1.082 76 F CA 2.482 60.643 58.000 0.269 0.000 1.360 76 F CB 0.178 39.335 39.000 0.261 0.000 1.041 76 F HN -0.396 7.941 8.300 0.300 0.144 0.512 77 G N -3.383 105.597 108.800 0.299 0.000 2.498 77 G HA2 -0.326 3.771 3.960 0.228 0.000 0.219 77 G HA3 -0.326 3.714 3.960 0.134 0.000 0.219 77 G C 0.045 174.927 174.900 -0.031 0.000 1.119 77 G CA 1.283 46.477 45.100 0.157 0.000 0.766 77 G HN -0.537 7.777 8.290 0.282 0.145 0.552 78 Q N -0.838 118.843 119.800 -0.199 0.000 2.123 78 Q HA -0.218 3.950 4.340 -0.286 0.000 0.199 78 Q C 1.284 176.959 176.000 -0.543 0.000 0.966 78 Q CA 2.063 57.601 55.803 -0.441 0.000 0.845 78 Q CB 0.322 28.607 28.738 -0.756 0.000 0.907 78 Q HN -0.759 7.365 8.270 -0.173 0.042 0.439 79 F N -4.564 115.313 119.950 -0.123 0.000 2.797 79 F HA -0.042 4.426 4.527 -0.098 0.000 0.302 79 F C -0.636 175.055 175.800 -0.183 0.000 1.130 79 F CA 0.563 58.462 58.000 -0.169 0.000 1.387 79 F CB 0.763 39.599 39.000 -0.273 0.000 1.107 79 F HN -0.753 7.272 8.300 -0.243 0.129 0.577 80 L N -0.203 120.999 121.223 -0.035 0.000 2.259 80 L HA 0.374 4.735 4.340 0.035 0.000 0.288 80 L C -1.946 174.931 176.870 0.011 0.000 1.051 80 L CA -3.069 51.780 54.840 0.014 0.000 0.824 80 L CB 0.428 42.528 42.059 0.068 0.000 1.206 80 L HN -0.803 7.213 8.230 -0.059 0.179 0.429 81 P HA 0.207 4.620 4.420 -0.012 0.000 0.268 81 P C -0.944 176.363 177.300 0.012 0.000 1.541 81 P CA -0.295 62.812 63.100 0.011 0.000 1.093 81 P CB -0.467 31.247 31.700 0.023 0.000 1.551 82 E N 3.807 124.007 120.200 -0.000 0.000 2.205 82 E HA -0.068 4.282 4.350 0.001 0.000 0.219 82 E C 1.026 177.620 176.600 -0.011 0.000 0.948 82 E CA 0.993 57.391 56.400 -0.004 0.000 0.993 82 E CB 0.298 29.994 29.700 -0.007 0.000 1.441 82 E HN -0.219 8.136 8.360 -0.008 0.000 0.511 83 A N -1.117 121.694 122.820 -0.015 0.000 2.026 83 A HA 0.101 4.412 4.320 -0.014 0.000 0.198 83 A C -0.642 176.931 177.584 -0.018 0.000 1.390 83 A CA -0.096 51.931 52.037 -0.016 0.000 0.915 83 A CB 0.614 19.605 19.000 -0.015 0.000 0.974 83 A HN 0.133 8.273 8.150 -0.017 0.000 0.477 84 K N -2.478 117.908 120.400 -0.022 0.000 3.795 84 K HA -0.201 4.099 4.320 -0.034 0.000 0.287 84 K C -1.957 174.629 176.600 -0.024 0.000 1.083 84 K CA 0.461 56.732 56.287 -0.028 0.000 0.875 84 K CB -0.814 31.668 32.500 -0.030 0.000 1.413 84 K HN 0.054 8.290 8.250 -0.023 0.000 0.447 85 R N 0.000 120.487 120.500 -0.022 0.000 2.786 85 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 85 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 85 R CB 0.000 30.291 30.300 -0.014 0.000 0.687 85 R HN 0.000 8.257 8.270 -0.022 0.000 0.535