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 1jbi_15_A DATA FIRST_RESID 1 DATA SEQUENCE TAPIAITcFT RGLDIRKEKA DVLcPGGcPL EEFSVYGNIV YASVSSIcGA DATA SEQUENCE AVHRGVISNS GGPVRVYSLP GRENYSSVDA NGIQSQMLSR WSASFTVTLE 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 T HA 0.000 4.332 4.350 -0.030 0.000 0.228 1 T C 0.000 174.683 174.700 -0.028 0.000 1.109 1 T CA 0.000 62.082 62.100 -0.031 0.000 1.349 1 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 2 A N 1.580 124.380 122.820 -0.034 0.000 2.599 2 A HA 0.165 4.470 4.320 -0.025 0.000 0.306 2 A C -3.305 174.256 177.584 -0.038 0.000 1.014 2 A CA 0.004 52.023 52.037 -0.030 0.000 0.784 2 A CB 0.234 19.219 19.000 -0.025 0.000 1.229 2 A HN -0.142 7.982 8.150 -0.043 0.000 0.398 3 P HA 0.492 5.019 4.420 -0.051 -0.137 0.279 3 P C -1.486 175.791 177.300 -0.039 0.000 1.276 3 P CA -1.181 61.895 63.100 -0.040 0.000 0.801 3 P CB 0.996 32.677 31.700 -0.031 0.000 1.127 4 I N 0.332 120.875 120.570 -0.045 0.000 2.439 4 I HA 0.165 4.315 4.170 -0.035 0.000 0.283 4 I C -1.241 174.854 176.117 -0.036 0.000 1.023 4 I CA -0.860 60.414 61.300 -0.042 0.000 1.100 4 I CB 1.457 39.424 38.000 -0.055 0.000 1.238 4 I HN 0.484 8.664 8.210 -0.050 0.000 0.445 5 A N 7.967 130.771 122.820 -0.025 0.000 2.347 5 A HA 0.153 4.605 4.320 -0.019 -0.143 0.287 5 A C -0.216 177.358 177.584 -0.017 0.000 1.199 5 A CA -0.508 51.518 52.037 -0.018 0.000 0.851 5 A CB 0.117 19.111 19.000 -0.011 0.000 1.118 5 A HN 0.255 8.391 8.150 -0.023 0.000 0.525 6 I N 0.493 121.052 120.570 -0.018 0.000 3.205 6 I HA 0.345 4.508 4.170 -0.011 0.000 0.310 6 I C -0.399 175.724 176.117 0.010 0.000 1.089 6 I CA -2.103 59.190 61.300 -0.013 0.000 1.023 6 I CB 1.809 39.787 38.000 -0.036 0.000 1.269 6 I HN 0.167 8.366 8.210 -0.019 0.000 0.512 7 T N 0.379 114.952 114.554 0.032 0.000 3.163 7 T HA 0.134 4.509 4.350 0.041 0.000 0.252 7 T C 0.376 175.134 174.700 0.096 0.000 1.056 7 T CA -0.085 62.050 62.100 0.059 0.000 0.947 7 T CB 0.363 69.273 68.868 0.069 0.000 1.016 7 T HN 0.048 8.308 8.240 0.032 0.000 0.554 8 c N -3.625 115.019 118.600 0.073 0.000 4.265 8 c HA -0.176 4.407 4.570 0.022 0.000 0.287 8 c C -0.713 173.481 174.090 0.173 0.000 1.451 8 c CA 0.671 57.051 56.329 0.085 0.000 1.966 8 c CB -2.804 39.765 42.510 0.099 0.000 1.302 8 c HN 0.345 8.508 8.230 0.035 0.088 0.794 9 F N -3.071 116.873 119.950 -0.009 0.000 2.817 9 F HA 0.167 4.702 4.527 0.014 0.000 0.333 9 F C 0.148 175.935 175.800 -0.022 0.000 1.085 9 F CA -0.199 57.802 58.000 0.002 0.000 1.170 9 F CB 1.873 40.886 39.000 0.021 0.000 1.066 9 F HN -0.519 7.824 8.300 0.204 0.080 0.564 10 T N 4.129 118.685 114.554 0.002 0.000 2.946 10 T HA -0.237 4.104 4.350 -0.014 0.000 0.311 10 T C -0.566 174.043 174.700 -0.152 0.000 1.063 10 T CA 1.932 63.998 62.100 -0.056 0.000 1.139 10 T CB 0.631 69.471 68.868 -0.046 0.000 0.994 10 T HN -0.613 7.658 8.240 0.051 0.000 0.547 11 R N 3.703 124.119 120.500 -0.140 0.000 2.797 11 R HA 0.440 4.800 4.340 -0.159 -0.115 0.251 11 R C 2.047 178.236 176.300 -0.185 0.000 1.107 11 R CA -1.313 54.698 56.100 -0.148 0.000 1.084 11 R CB 1.942 32.173 30.300 -0.116 0.000 1.205 11 R HN 0.276 8.807 8.270 -0.099 -0.320 0.515 12 G N 0.577 109.259 108.800 -0.196 0.000 2.498 12 G HA2 -0.194 3.358 3.960 -0.680 0.000 0.219 12 G HA3 -0.194 3.568 3.960 -0.384 -0.032 0.219 12 G C 0.079 174.877 174.900 -0.169 0.000 1.119 12 G CA 1.542 46.403 45.100 -0.398 0.000 0.766 12 G HN 0.561 8.826 8.290 -0.042 0.000 0.552 13 L N -0.619 120.558 121.223 -0.076 0.000 2.275 13 L HA -0.059 4.299 4.340 0.031 0.000 0.215 13 L C 1.166 178.019 176.870 -0.028 0.000 1.119 13 L CA 1.598 56.431 54.840 -0.012 0.000 0.790 13 L CB 0.027 42.095 42.059 0.015 0.000 0.919 13 L HN -0.681 7.469 8.230 -0.075 0.035 0.443 14 D N -2.234 118.126 120.400 -0.067 0.000 2.120 14 D HA -0.083 4.537 4.640 -0.034 0.000 0.202 14 D C 0.361 176.612 176.300 -0.081 0.000 0.972 14 D CA 3.014 56.977 54.000 -0.062 0.000 0.837 14 D CB 0.806 41.564 40.800 -0.070 0.000 0.989 14 D HN -0.652 7.515 8.370 -0.095 0.146 0.469 15 I N -0.599 119.888 120.570 -0.139 0.000 2.382 15 I HA 0.088 4.194 4.170 -0.106 0.000 0.285 15 I C -1.419 174.591 176.117 -0.177 0.000 1.007 15 I CA -0.651 60.557 61.300 -0.153 0.000 1.142 15 I CB 0.593 38.482 38.000 -0.184 0.000 1.289 15 I HN -0.900 7.199 8.210 -0.185 0.000 0.453 16 R N 4.462 124.905 120.500 -0.095 0.000 2.616 16 R HA 0.194 4.499 4.340 -0.059 0.000 0.427 16 R C -1.072 175.216 176.300 -0.019 0.000 1.030 16 R CA -0.994 55.080 56.100 -0.044 0.000 1.133 16 R CB 1.073 31.379 30.300 0.009 0.000 1.444 16 R HN 0.365 8.593 8.270 -0.069 0.000 0.578 17 K N 0.559 120.930 120.400 -0.049 0.000 2.180 17 K HA -0.108 4.201 4.320 -0.019 0.000 0.251 17 K C 0.970 177.550 176.600 -0.034 0.000 1.014 17 K CA -0.314 55.949 56.287 -0.040 0.000 0.913 17 K CB 0.361 32.825 32.500 -0.061 0.000 1.008 17 K HN -0.407 7.795 8.250 -0.081 0.000 0.490 18 E N -0.067 120.120 120.200 -0.021 0.000 2.095 18 E HA -0.460 3.920 4.350 0.050 0.000 0.212 18 E C -0.484 176.073 176.600 -0.071 0.000 1.044 18 E CA 3.286 59.687 56.400 0.001 0.000 0.857 18 E CB 0.287 29.989 29.700 0.003 0.000 0.764 18 E HN 0.336 8.686 8.360 -0.016 0.000 0.462 19 K N -5.695 114.580 120.400 -0.209 0.000 2.535 19 K HA 0.615 4.788 4.320 -0.550 -0.183 0.251 19 K C -1.834 174.589 176.600 -0.296 0.000 0.942 19 K CA -1.918 54.080 56.287 -0.481 0.000 0.798 19 K CB 3.282 35.256 32.500 -0.877 0.000 1.267 19 K HN -0.750 7.412 8.250 -0.147 0.000 0.434 20 A N 4.149 126.806 122.820 -0.271 0.000 2.357 20 A HA 0.489 4.720 4.320 -0.149 0.000 0.295 20 A C -2.483 175.005 177.584 -0.160 0.000 1.121 20 A CA -0.731 51.201 52.037 -0.176 0.000 0.742 20 A CB 3.232 22.140 19.000 -0.153 0.000 1.181 20 A HN 0.937 8.790 8.150 -0.321 0.105 0.454 21 D N 6.473 126.799 120.400 -0.124 0.000 2.313 21 D HA 0.418 5.118 4.640 -0.084 -0.110 0.239 21 D C -0.645 175.614 176.300 -0.069 0.000 1.142 21 D CA 0.142 54.089 54.000 -0.087 0.000 0.847 21 D CB 0.796 41.553 40.800 -0.071 0.000 1.082 21 D HN 0.300 8.602 8.370 -0.114 0.000 0.480 22 V N -0.872 119.007 119.914 -0.059 0.000 2.919 22 V HA 1.070 5.351 4.120 -0.053 -0.192 0.316 22 V C -2.339 173.734 176.094 -0.034 0.000 1.077 22 V CA -3.246 59.022 62.300 -0.054 0.000 0.977 22 V CB 3.656 35.435 31.823 -0.074 0.000 1.039 22 V HN 1.035 9.085 8.190 -0.051 0.109 0.441 23 L N 0.914 122.120 121.223 -0.028 0.000 2.362 23 L HA 0.432 4.883 4.340 -0.011 -0.118 0.275 23 L C -1.832 175.031 176.870 -0.012 0.000 0.998 23 L CA -1.897 52.934 54.840 -0.015 0.000 0.820 23 L CB 1.514 43.567 42.059 -0.010 0.000 1.270 23 L HN 0.032 8.242 8.230 -0.032 0.000 0.415 24 c N 5.041 123.638 118.600 -0.004 0.000 2.242 24 c HA 0.534 5.106 4.570 0.003 0.000 0.317 24 c C -2.010 172.091 174.090 0.018 0.000 1.087 24 c CA -3.348 52.984 56.329 0.005 0.000 1.535 24 c CB 0.854 43.365 42.510 0.001 0.000 1.893 24 c HN 0.791 8.908 8.230 -0.001 0.112 0.426 25 P HA 0.104 4.536 4.420 0.020 0.000 0.277 25 P C -0.242 177.078 177.300 0.033 0.000 1.240 25 P CA 0.320 63.433 63.100 0.022 0.000 0.798 25 P CB 1.202 32.912 31.700 0.016 0.000 0.979 26 G N 1.238 110.056 108.800 0.031 0.000 2.795 26 G HA2 -0.280 3.697 3.960 0.028 0.000 0.664 26 G HA3 -0.280 3.704 3.960 0.040 0.000 0.664 26 G C 0.650 175.579 174.900 0.048 0.000 1.381 26 G CA -0.770 44.352 45.100 0.036 0.000 0.853 26 G HN -0.287 8.018 8.290 0.025 0.000 0.545 27 G N -3.757 105.073 108.800 0.050 0.000 2.534 27 G HA2 -0.181 3.876 3.960 0.051 0.000 0.217 27 G HA3 -0.181 3.806 3.960 0.045 0.000 0.217 27 G C -0.712 174.244 174.900 0.094 0.000 1.128 27 G CA -0.052 45.083 45.100 0.057 0.000 0.784 27 G HN 0.166 8.482 8.290 0.042 0.000 0.542 28 c N -0.489 118.186 118.600 0.125 0.000 2.619 28 c HA -0.244 4.460 4.570 0.224 0.000 0.243 28 c C -2.180 172.052 174.090 0.237 0.000 1.189 28 c CA -1.951 54.510 56.329 0.220 0.000 2.652 28 c CB -1.853 40.800 42.510 0.239 0.000 1.614 28 c HN 0.118 8.369 8.230 0.103 0.041 0.386 29 P HA 0.041 4.613 4.420 -0.073 -0.196 0.271 29 P C -0.501 176.586 177.300 -0.355 0.000 1.218 29 P CA -0.481 62.583 63.100 -0.061 0.000 0.780 29 P CB 0.793 32.469 31.700 -0.040 0.000 0.901 30 L N 1.192 122.006 121.223 -0.682 0.000 2.511 30 L HA -0.018 2.540 4.340 -2.970 0.000 0.239 30 L C 0.283 176.798 176.870 -0.592 0.000 1.400 30 L CA 0.454 54.524 54.840 -1.283 0.000 1.226 30 L CB -2.556 39.001 42.059 -0.837 0.000 1.475 30 L HN 0.184 8.167 8.230 -0.412 0.000 0.428 31 E N 1.553 121.541 120.200 -0.353 0.000 2.110 31 E HA 0.025 4.312 4.350 -0.106 0.000 0.193 31 E C 0.323 176.926 176.600 0.004 0.000 0.950 31 E CA 0.931 57.274 56.400 -0.095 0.000 0.840 31 E CB 1.492 31.189 29.700 -0.005 0.000 0.809 31 E HN 0.037 8.105 8.360 -0.362 0.074 0.465 32 E N -0.327 119.952 120.200 0.132 0.000 2.731 32 E HA 0.182 4.606 4.350 0.123 0.000 0.248 32 E C -1.522 175.287 176.600 0.348 0.000 1.084 32 E CA -0.760 55.758 56.400 0.196 0.000 0.776 32 E CB 0.598 30.445 29.700 0.245 0.000 1.404 32 E HN 0.182 8.664 8.360 0.204 0.000 0.395 33 F N 1.844 121.782 119.950 -0.020 0.000 2.375 33 F HA 0.323 4.800 4.527 -0.083 0.000 0.361 33 F C -0.948 174.808 175.800 -0.075 0.000 1.117 33 F CA -1.870 56.097 58.000 -0.055 0.000 1.037 33 F CB 0.857 39.835 39.000 -0.036 0.000 1.192 33 F HN -0.055 8.375 8.300 0.215 0.000 0.452 34 S N 2.535 118.263 115.700 0.047 0.000 2.473 34 S HA 0.277 4.679 4.470 -0.114 0.000 0.307 34 S C -1.901 172.624 174.600 -0.125 0.000 1.094 34 S CA -0.765 57.402 58.200 -0.055 0.000 1.070 34 S CB 1.821 65.057 63.200 0.060 0.000 1.019 34 S HN 0.324 8.634 8.310 -0.000 0.000 0.480 35 V N 5.754 125.448 119.914 -0.368 0.000 2.925 35 V HA 0.197 4.242 4.120 -0.124 0.000 0.311 35 V C -2.046 173.681 176.094 -0.612 0.000 1.104 35 V CA -0.244 61.861 62.300 -0.324 0.000 0.954 35 V CB 4.294 35.918 31.823 -0.332 0.000 1.022 35 V HN 0.205 8.065 8.190 -0.549 0.000 0.427 36 Y N 3.308 123.474 120.300 -0.224 0.000 2.373 36 Y HA 0.368 5.005 4.550 -0.239 -0.231 0.327 36 Y C -0.721 174.979 175.900 -0.334 0.000 1.036 36 Y CA -1.699 56.221 58.100 -0.299 0.000 1.265 36 Y CB 1.448 39.658 38.460 -0.416 0.000 1.108 36 Y HN 0.386 8.686 8.280 0.033 0.000 0.471 37 G N 3.360 112.050 108.800 -0.183 0.000 2.692 37 G HA2 -0.429 3.714 3.960 -0.042 0.000 0.686 37 G HA3 -0.429 3.634 3.960 -0.081 -0.152 0.686 37 G C -2.447 172.299 174.900 -0.256 0.000 1.243 37 G CA -0.752 44.268 45.100 -0.134 0.000 0.782 37 G HN -0.272 7.913 8.290 -0.189 -0.008 0.625 38 N N 2.253 120.833 118.700 -0.199 0.000 2.473 38 N HA 0.023 4.674 4.740 -0.148 0.000 0.291 38 N C 0.243 175.489 175.510 -0.439 0.000 1.083 38 N CA -0.444 52.499 53.050 -0.178 0.000 0.951 38 N CB 1.302 39.839 38.487 0.083 0.000 1.164 38 N HN 0.164 8.481 8.380 -0.104 0.000 0.480 39 I N -1.483 118.690 120.570 -0.661 0.000 4.588 39 I HA -0.505 3.378 4.170 -0.477 0.000 0.053 39 I C -0.339 175.189 176.117 -0.982 0.000 0.617 39 I CA 3.432 64.347 61.300 -0.643 0.000 0.853 39 I CB -1.108 36.763 38.000 -0.215 0.000 0.779 39 I HN 0.142 8.072 8.210 -0.467 0.000 0.163 40 V N 2.094 121.611 119.914 -0.661 0.000 2.370 40 V HA -0.015 4.038 4.120 -0.410 -0.179 0.257 40 V C -1.054 174.638 176.094 -0.670 0.000 1.064 40 V CA 0.322 62.341 62.300 -0.470 0.000 0.975 40 V CB -0.901 30.825 31.823 -0.162 0.000 1.067 40 V HN -0.147 7.678 8.190 -0.486 0.073 0.485 41 Y N 7.519 127.508 120.300 -0.518 0.000 2.425 41 Y HA 0.306 4.723 4.550 -0.537 -0.189 0.347 41 Y C -0.182 175.228 175.900 -0.817 0.000 0.976 41 Y CA -1.816 55.786 58.100 -0.829 0.000 1.190 41 Y CB -0.558 37.073 38.460 -1.380 0.000 1.136 41 Y HN 0.649 8.343 8.280 -0.810 0.101 0.517 42 A N 5.261 127.834 122.820 -0.411 0.000 2.406 42 A HA 0.004 4.191 4.320 -0.221 0.000 0.243 42 A C 0.697 178.040 177.584 -0.402 0.000 1.082 42 A CA -0.309 51.460 52.037 -0.448 0.000 0.786 42 A CB 0.501 19.032 19.000 -0.782 0.000 1.029 42 A HN 0.901 8.830 8.150 -0.368 0.000 0.495 43 S N 1.085 116.545 115.700 -0.401 0.000 2.381 43 S HA -0.411 4.207 4.470 0.246 0.000 0.230 43 S C 1.627 176.103 174.600 -0.206 0.000 1.052 43 S CA 3.513 61.636 58.200 -0.129 0.000 1.068 43 S CB -0.004 63.137 63.200 -0.099 0.000 0.918 43 S HN -0.003 8.036 8.310 -0.451 0.000 0.448 44 V N -1.675 117.846 119.914 -0.655 0.000 2.867 44 V HA -0.200 3.752 4.120 -0.280 0.000 0.260 44 V C -0.520 175.430 176.094 -0.240 0.000 1.099 44 V CA 0.795 62.779 62.300 -0.525 0.000 1.122 44 V CB -0.280 30.957 31.823 -0.977 0.000 0.708 44 V HN -0.048 7.346 8.190 -1.306 0.013 0.490 45 S N 0.083 115.753 115.700 -0.050 0.000 2.560 45 S HA -0.237 4.496 4.470 0.231 -0.125 0.284 45 S C -0.764 173.864 174.600 0.047 0.000 1.327 45 S CA 2.052 60.324 58.200 0.120 0.000 1.055 45 S CB 0.609 63.858 63.200 0.081 0.000 0.868 45 S HN -0.361 7.830 8.310 -0.108 0.054 0.506 46 S N 4.111 119.762 115.700 -0.082 0.000 2.560 46 S HA -0.127 4.316 4.470 -0.222 -0.106 0.284 46 S C 1.488 175.968 174.600 -0.200 0.000 1.327 46 S CA -0.089 57.980 58.200 -0.219 0.000 1.055 46 S CB 0.646 63.636 63.200 -0.351 0.000 0.868 46 S HN 0.078 8.342 8.310 -0.075 0.000 0.506 47 I N 5.739 126.178 120.570 -0.218 0.000 2.179 47 I HA -0.402 3.694 4.170 -0.123 0.000 0.242 47 I C 1.326 177.277 176.117 -0.278 0.000 1.088 47 I CA 4.595 65.774 61.300 -0.202 0.000 1.357 47 I CB -0.256 37.622 38.000 -0.204 0.000 1.051 47 I HN 0.687 8.759 8.210 -0.230 0.000 0.409 48 c N -1.827 116.532 118.600 -0.401 0.000 2.413 48 c HA -0.330 4.036 4.570 -0.339 0.000 0.276 48 c C 2.371 175.893 174.090 -0.946 0.000 1.248 48 c CA 4.063 60.034 56.329 -0.596 0.000 1.742 48 c CB -2.009 40.064 42.510 -0.727 0.000 2.017 48 c HN 0.354 8.371 8.230 -0.355 0.000 0.481 49 G N -0.570 107.554 108.800 -1.126 0.000 2.514 49 G HA2 -0.415 2.976 3.960 -0.948 0.000 0.217 49 G HA3 -0.415 3.225 3.960 -0.534 0.000 0.217 49 G C 0.654 175.280 174.900 -0.456 0.000 1.198 49 G CA 2.207 46.831 45.100 -0.792 0.000 0.780 49 G HN -0.579 7.140 8.290 -0.952 0.000 0.565 50 A N 2.237 124.746 122.820 -0.518 0.000 1.883 50 A HA -0.412 3.005 4.320 -1.505 0.000 0.217 50 A C 1.799 179.057 177.584 -0.543 0.000 1.186 50 A CA 3.081 54.574 52.037 -0.906 0.000 0.624 50 A CB -0.512 18.088 19.000 -0.667 0.000 0.822 50 A HN 0.251 8.049 8.150 -0.407 0.108 0.444 51 A N -1.219 121.438 122.820 -0.271 0.000 1.845 51 A HA -0.285 4.006 4.320 -0.049 0.000 0.215 51 A C 2.138 179.694 177.584 -0.047 0.000 1.195 51 A CA 3.166 55.137 52.037 -0.109 0.000 0.616 51 A CB -0.628 18.321 19.000 -0.086 0.000 0.832 51 A HN 0.157 8.073 8.150 -0.284 0.063 0.443 52 V N -1.200 118.694 119.914 -0.033 0.000 2.515 52 V HA -0.410 3.893 4.120 0.067 -0.142 0.250 52 V C 2.056 178.198 176.094 0.080 0.000 1.058 52 V CA 4.343 66.690 62.300 0.079 0.000 1.064 52 V CB -0.445 31.524 31.823 0.245 0.000 0.675 52 V HN 0.156 8.272 8.190 -0.124 0.000 0.461 53 H N 1.471 120.516 119.070 -0.042 0.000 2.293 53 H HA -0.282 4.465 4.556 0.042 -0.165 0.300 53 H C 1.733 177.092 175.328 0.052 0.000 1.082 53 H CA 3.024 59.068 56.048 -0.008 0.000 1.308 53 H CB 0.307 30.024 29.762 -0.075 0.000 1.375 53 H HN -0.106 8.200 8.280 0.042 0.000 0.495 54 R N -0.853 119.768 120.500 0.202 0.000 2.159 54 R HA -0.241 4.294 4.340 0.325 0.000 0.237 54 R C 0.866 177.224 176.300 0.096 0.000 1.131 54 R CA 0.610 56.845 56.100 0.225 0.000 0.982 54 R CB 0.180 30.623 30.300 0.240 0.000 0.868 54 R HN 0.065 8.266 8.270 0.069 0.111 0.453 55 G N -3.369 105.463 108.800 0.053 0.000 2.165 55 G HA2 -0.362 3.690 3.960 0.028 0.000 0.226 55 G HA3 -0.362 3.612 3.960 0.024 0.000 0.226 55 G C -0.047 174.879 174.900 0.043 0.000 1.035 55 G CA 0.212 45.333 45.100 0.034 0.000 0.744 55 G HN -0.400 7.764 8.290 0.051 0.157 0.501 56 V N 0.446 120.389 119.914 0.049 0.000 2.221 56 V HA -0.234 3.918 4.120 0.052 0.000 0.242 56 V C 0.841 176.959 176.094 0.039 0.000 1.041 56 V CA 3.190 65.519 62.300 0.048 0.000 0.995 56 V CB 0.515 32.368 31.823 0.050 0.000 0.635 56 V HN 0.378 8.493 8.190 0.047 0.103 0.448 57 I N -7.936 112.657 120.570 0.038 0.000 3.023 57 I HA 0.355 4.547 4.170 0.036 0.000 0.312 57 I C -0.721 175.427 176.117 0.052 0.000 1.056 57 I CA -1.631 59.694 61.300 0.040 0.000 1.033 57 I CB 3.128 41.151 38.000 0.038 0.000 1.233 57 I HN -0.848 7.384 8.210 0.037 0.000 0.462 58 S N 0.219 115.950 115.700 0.050 0.000 2.713 58 S HA 0.073 4.576 4.470 0.056 0.000 0.277 58 S C -0.348 174.297 174.600 0.075 0.000 1.168 58 S CA -0.509 57.723 58.200 0.054 0.000 0.994 58 S CB 0.987 64.208 63.200 0.035 0.000 1.054 58 S HN 0.366 8.702 8.310 0.043 0.000 0.555 59 N N 1.235 119.976 118.700 0.067 0.000 2.892 59 N HA -0.153 4.663 4.740 0.126 0.000 0.300 59 N C -0.825 174.717 175.510 0.053 0.000 1.211 59 N CA 0.460 53.554 53.050 0.072 0.000 1.158 59 N CB -1.493 37.007 38.487 0.021 0.000 1.455 59 N HN 0.263 8.670 8.380 0.046 0.000 0.524 60 S N 2.884 118.621 115.700 0.061 0.000 2.615 60 S HA 0.100 4.593 4.470 0.039 0.000 0.277 60 S C -0.394 174.234 174.600 0.048 0.000 1.068 60 S CA -0.465 57.762 58.200 0.045 0.000 1.315 60 S CB 1.651 64.871 63.200 0.034 0.000 1.193 60 S HN 0.181 8.486 8.310 0.077 0.050 0.656 61 G N 0.766 109.602 108.800 0.060 0.000 2.698 61 G HA2 -0.259 3.734 3.960 0.055 0.000 0.225 61 G HA3 -0.259 3.953 3.960 0.043 -0.226 0.225 61 G C -1.878 173.042 174.900 0.034 0.000 1.345 61 G CA 0.098 45.227 45.100 0.048 0.000 0.871 61 G HN -0.773 7.562 8.290 0.075 0.000 0.540 62 G N -3.879 104.935 108.800 0.023 0.000 2.359 62 G HA2 -0.066 3.903 3.960 0.016 0.000 0.303 62 G HA3 -0.066 3.906 3.960 0.020 0.000 0.303 62 G C -3.539 171.367 174.900 0.010 0.000 1.293 62 G CA -0.509 44.601 45.100 0.017 0.000 0.964 62 G HN -0.343 7.848 8.290 0.021 0.111 0.531 63 P HA 0.506 5.095 4.420 -0.002 -0.169 0.275 63 P C -1.320 175.985 177.300 0.009 0.000 1.227 63 P CA -0.589 62.514 63.100 0.005 0.000 0.781 63 P CB 0.766 32.470 31.700 0.008 0.000 0.906 64 V N -0.386 119.530 119.914 0.002 0.000 3.159 64 V HA 0.225 4.363 4.120 0.030 0.000 0.308 64 V C -2.148 173.951 176.094 0.008 0.000 1.190 64 V CA -1.088 61.219 62.300 0.012 0.000 1.037 64 V CB 4.805 36.627 31.823 -0.002 0.000 1.060 64 V HN 0.705 8.890 8.190 -0.009 0.000 0.437 65 R N 2.577 123.101 120.500 0.040 0.000 2.473 65 R HA 0.579 5.049 4.340 -0.045 -0.158 0.303 65 R C -1.637 174.708 176.300 0.075 0.000 1.002 65 R CA -1.031 55.080 56.100 0.019 0.000 0.884 65 R CB 2.739 33.066 30.300 0.045 0.000 1.173 65 R HN 0.775 9.091 8.270 0.076 0.000 0.464 66 V N 8.056 127.961 119.914 -0.015 0.000 2.406 66 V HA 0.126 4.369 4.120 0.205 0.000 0.272 66 V C -1.537 174.563 176.094 0.009 0.000 1.043 66 V CA 0.113 62.436 62.300 0.038 0.000 0.915 66 V CB 0.317 32.041 31.823 -0.164 0.000 0.988 66 V HN 0.986 9.122 8.190 -0.091 0.000 0.466 67 Y N 8.259 128.628 120.300 0.115 0.000 2.328 67 Y HA 0.401 5.144 4.550 0.060 -0.157 0.337 67 Y C -0.120 175.868 175.900 0.147 0.000 1.008 67 Y CA -1.430 56.730 58.100 0.100 0.000 1.129 67 Y CB 1.595 40.111 38.460 0.093 0.000 1.185 67 Y HN 1.061 9.633 8.280 0.487 0.000 0.476 68 S N 3.505 119.335 115.700 0.216 0.000 2.576 68 S HA -0.012 4.621 4.470 0.271 0.000 0.272 68 S C -0.836 173.894 174.600 0.217 0.000 1.352 68 S CA 0.512 58.838 58.200 0.210 0.000 1.021 68 S CB 0.745 64.018 63.200 0.122 0.000 0.887 68 S HN 0.330 8.605 8.310 0.130 0.113 0.542 69 L N 0.581 121.921 121.223 0.195 0.000 2.393 69 L HA 0.659 5.067 4.340 0.113 0.000 0.260 69 L C -2.359 174.579 176.870 0.113 0.000 1.002 69 L CA -3.525 51.395 54.840 0.132 0.000 0.818 69 L CB 3.162 45.286 42.059 0.108 0.000 1.369 69 L HN 0.392 8.658 8.230 0.218 0.095 0.412 70 P HA 0.073 4.541 4.420 0.080 0.000 0.272 70 P C -0.590 176.762 177.300 0.087 0.000 1.254 70 P CA -0.254 62.887 63.100 0.070 0.000 0.795 70 P CB 0.897 32.619 31.700 0.037 0.000 1.022 71 G N -1.790 107.065 108.800 0.093 0.000 2.305 71 G HA2 0.004 4.228 3.960 0.195 0.000 0.243 71 G HA3 0.004 4.026 3.960 0.104 0.000 0.243 71 G C -1.239 173.701 174.900 0.066 0.000 1.288 71 G CA -0.261 44.912 45.100 0.122 0.000 0.901 71 G HN 0.202 8.537 8.290 0.076 0.000 0.516 72 R N 1.721 122.275 120.500 0.090 0.000 2.855 72 R HA 0.390 4.638 4.340 -0.154 0.000 0.266 72 R C -1.857 174.342 176.300 -0.169 0.000 1.034 72 R CA -1.588 54.415 56.100 -0.162 0.000 0.944 72 R CB 4.682 34.730 30.300 -0.420 0.000 1.219 72 R HN 0.561 8.985 8.270 0.257 0.000 0.474 73 E N -1.850 118.104 120.200 -0.410 0.000 2.435 73 E HA 0.255 4.684 4.350 0.132 0.000 0.272 73 E C -1.167 175.247 176.600 -0.311 0.000 1.031 73 E CA -1.319 54.977 56.400 -0.173 0.000 0.872 73 E CB 2.061 31.764 29.700 0.004 0.000 1.588 73 E HN 0.094 8.172 8.360 -0.470 0.000 0.460 74 N N -2.736 115.940 118.700 -0.041 0.000 2.705 74 N HA -0.397 4.375 4.740 0.053 0.000 0.255 74 N C -0.931 174.552 175.510 -0.044 0.000 1.008 74 N CA 1.362 54.399 53.050 -0.021 0.000 0.742 74 N CB -1.394 37.062 38.487 -0.052 0.000 0.906 74 N HN 0.349 8.771 8.380 0.070 0.000 0.541 75 Y N -1.441 118.860 120.300 0.001 0.000 2.219 75 Y HA -0.060 4.463 4.550 -0.044 0.000 0.375 75 Y C 0.140 176.027 175.900 -0.021 0.000 1.333 75 Y CA 1.361 59.448 58.100 -0.022 0.000 1.799 75 Y CB 0.769 39.221 38.460 -0.013 0.000 1.611 75 Y HN -0.321 8.195 8.280 0.393 0.000 0.635 76 S N -1.669 114.126 115.700 0.158 0.000 2.661 76 S HA 0.297 4.805 4.470 0.063 0.000 0.285 76 S C -1.885 172.736 174.600 0.036 0.000 1.138 76 S CA -0.982 57.259 58.200 0.068 0.000 0.855 76 S CB 2.425 65.647 63.200 0.036 0.000 1.136 76 S HN -0.195 8.229 8.310 0.190 0.000 0.484 77 S N 1.780 117.494 115.700 0.024 0.000 2.605 77 S HA 0.305 4.806 4.470 -0.021 -0.044 0.308 77 S C -1.416 173.204 174.600 0.033 0.000 1.113 77 S CA -0.725 57.479 58.200 0.007 0.000 1.049 77 S CB 1.290 64.490 63.200 -0.000 0.000 1.001 77 S HN 0.220 8.548 8.310 0.029 0.000 0.480 78 V N 3.656 123.612 119.914 0.070 0.000 3.048 78 V HA 0.162 4.326 4.120 0.073 0.000 0.303 78 V C -1.834 174.386 176.094 0.210 0.000 1.214 78 V CA -1.243 61.130 62.300 0.120 0.000 0.984 78 V CB 4.938 36.849 31.823 0.146 0.000 1.054 78 V HN 0.178 8.403 8.190 0.058 0.000 0.430 79 D N 4.139 124.609 120.400 0.117 0.000 2.280 79 D HA 0.725 5.689 4.640 0.159 -0.229 0.236 79 D C -1.200 175.066 176.300 -0.057 0.000 1.082 79 D CA -1.375 52.673 54.000 0.080 0.000 0.834 79 D CB 1.645 42.464 40.800 0.031 0.000 1.100 79 D HN 0.084 8.492 8.370 0.064 0.000 0.486 80 A N 5.373 128.039 122.820 -0.257 0.000 2.398 80 A HA 0.347 4.536 4.320 -0.220 0.000 0.301 80 A C -0.504 176.944 177.584 -0.227 0.000 1.041 80 A CA -0.729 51.071 52.037 -0.395 0.000 0.711 80 A CB 2.941 21.444 19.000 -0.830 0.000 1.240 80 A HN 0.620 8.687 8.150 -0.139 0.000 0.420 81 N N 1.489 120.119 118.700 -0.115 0.000 2.693 81 N HA -0.445 4.273 4.740 -0.037 0.000 0.249 81 N C 0.474 175.974 175.510 -0.016 0.000 1.119 81 N CA 1.242 54.266 53.050 -0.043 0.000 0.717 81 N CB -1.632 36.846 38.487 -0.015 0.000 1.071 81 N HN 0.895 9.208 8.380 -0.111 0.000 0.555 82 G N -4.944 103.845 108.800 -0.019 0.000 2.176 82 G HA2 -0.500 3.514 3.960 -0.009 0.000 0.253 82 G HA3 -0.500 3.449 3.960 -0.018 0.000 0.253 82 G C -1.010 173.906 174.900 0.026 0.000 0.979 82 G CA 0.255 45.351 45.100 -0.006 0.000 0.641 82 G HN -0.128 8.252 8.290 -0.037 -0.113 0.530 83 I N 0.854 121.473 120.570 0.080 0.000 2.392 83 I HA 0.109 4.353 4.170 0.122 0.000 0.295 83 I C -1.687 174.553 176.117 0.206 0.000 0.985 83 I CA -0.849 60.554 61.300 0.172 0.000 1.221 83 I CB 1.569 39.750 38.000 0.302 0.000 1.366 83 I HN -0.323 7.740 8.210 0.053 0.179 0.467 84 Q N 7.409 127.273 119.800 0.106 0.000 2.290 84 Q HA 0.228 4.633 4.340 0.109 0.000 0.259 84 Q C -1.070 174.896 176.000 -0.056 0.000 0.941 84 Q CA -1.279 54.555 55.803 0.051 0.000 0.912 84 Q CB 1.602 30.336 28.738 -0.008 0.000 1.244 84 Q HN 0.358 8.668 8.270 0.067 0.000 0.441 85 S N 5.430 121.091 115.700 -0.065 0.000 2.565 85 S HA 0.518 4.903 4.470 -0.363 -0.133 0.290 85 S C -0.568 173.917 174.600 -0.192 0.000 1.150 85 S CA -2.177 55.878 58.200 -0.243 0.000 1.058 85 S CB 2.537 65.524 63.200 -0.354 0.000 1.032 85 S HN 0.283 8.533 8.310 0.068 0.102 0.510 86 Q N -1.003 118.628 119.800 -0.281 0.000 2.397 86 Q HA 0.384 4.666 4.340 -0.096 0.000 0.275 86 Q C -0.245 175.697 176.000 -0.097 0.000 1.090 86 Q CA -1.723 53.977 55.803 -0.172 0.000 0.809 86 Q CB 3.662 32.275 28.738 -0.208 0.000 1.362 86 Q HN -0.094 7.908 8.270 -0.447 0.000 0.431 87 M N 0.680 120.273 119.600 -0.013 0.000 2.184 87 M HA -0.084 4.470 4.480 0.031 -0.055 0.296 87 M C -1.477 174.833 176.300 0.017 0.000 1.165 87 M CA 1.284 56.607 55.300 0.038 0.000 1.175 87 M CB 0.443 33.107 32.600 0.107 0.000 1.392 87 M HN -0.047 8.242 8.290 -0.001 0.000 0.457 88 L N -2.495 118.724 121.223 -0.006 0.000 2.322 88 L HA 0.333 4.740 4.340 0.112 0.000 0.252 88 L C -0.491 176.521 176.870 0.236 0.000 1.055 88 L CA -0.735 54.129 54.840 0.040 0.000 0.849 88 L CB 3.094 45.042 42.059 -0.185 0.000 1.446 88 L HN -0.212 8.108 8.230 0.150 0.000 0.416 89 S N 1.306 117.142 115.700 0.225 0.000 2.468 89 S HA 0.141 4.726 4.470 0.192 0.000 0.190 89 S C -0.633 174.079 174.600 0.187 0.000 1.445 89 S CA -0.767 57.544 58.200 0.185 0.000 1.084 89 S CB -0.236 63.025 63.200 0.103 0.000 1.175 89 S HN 0.167 8.604 8.310 0.211 0.000 0.484 90 R N 2.984 123.656 120.500 0.286 0.000 3.125 90 R HA -0.395 4.298 4.340 0.246 -0.205 0.258 90 R C -1.330 175.104 176.300 0.223 0.000 0.968 90 R CA 0.678 56.908 56.100 0.217 0.000 0.656 90 R CB -1.220 29.134 30.300 0.090 0.000 1.251 90 R HN 0.062 8.579 8.270 0.412 0.000 0.428 91 W N 3.020 124.446 121.300 0.209 0.000 2.437 91 W HA 0.153 4.849 4.660 0.060 0.000 0.312 91 W C -1.031 175.567 176.519 0.132 0.000 1.242 91 W CA -0.764 56.656 57.345 0.124 0.000 1.340 91 W CB 0.761 30.258 29.460 0.062 0.000 1.327 91 W HN 0.226 8.832 8.180 0.710 0.000 0.476 92 S N 7.857 123.687 115.700 0.217 0.000 2.942 92 S HA -0.082 4.488 4.470 0.167 0.000 0.244 92 S C -1.704 173.042 174.600 0.242 0.000 1.011 92 S CA 0.418 58.723 58.200 0.175 0.000 1.102 92 S CB -1.398 61.839 63.200 0.062 0.000 0.812 92 S HN 0.495 8.806 8.310 0.003 0.000 0.486 93 A N -0.922 122.138 122.820 0.400 0.000 2.513 93 A HA 0.224 4.686 4.320 0.236 0.000 0.285 93 A C -2.241 175.521 177.584 0.298 0.000 1.047 93 A CA -0.002 52.238 52.037 0.338 0.000 0.864 93 A CB 2.222 21.441 19.000 0.366 0.000 1.373 93 A HN -0.411 7.936 8.150 0.515 0.112 0.403 94 S N 3.537 119.378 115.700 0.235 0.000 2.745 94 S HA 0.761 5.309 4.470 0.130 0.000 0.306 94 S C -1.494 173.284 174.600 0.298 0.000 1.137 94 S CA -1.251 57.066 58.200 0.196 0.000 0.900 94 S CB 3.738 67.045 63.200 0.178 0.000 1.176 94 S HN -0.104 8.334 8.310 0.213 0.000 0.520 95 F N -3.945 116.051 119.950 0.077 0.000 2.779 95 F HA 0.747 5.409 4.527 0.103 -0.073 0.316 95 F C -2.600 173.275 175.800 0.124 0.000 1.164 95 F CA -1.269 56.793 58.000 0.103 0.000 0.924 95 F CB 3.204 42.260 39.000 0.094 0.000 1.348 95 F HN 0.889 9.042 8.300 -0.079 0.099 0.467 96 T N 0.225 115.019 114.554 0.400 0.000 2.993 96 T HA 0.508 5.111 4.350 0.193 -0.138 0.312 96 T C -2.330 172.668 174.700 0.497 0.000 1.115 96 T CA -0.942 61.328 62.100 0.283 0.000 1.027 96 T CB 3.026 71.939 68.868 0.075 0.000 1.116 96 T HN 0.635 9.211 8.240 0.559 0.000 0.464 97 V N 7.910 128.132 119.914 0.513 0.000 2.732 97 V HA 0.735 5.222 4.120 0.398 -0.129 0.310 97 V C -2.021 174.241 176.094 0.281 0.000 1.053 97 V CA -2.705 59.835 62.300 0.399 0.000 0.957 97 V CB 3.786 35.819 31.823 0.350 0.000 1.018 97 V HN 0.551 9.072 8.190 0.551 0.000 0.452 98 T N 3.399 118.097 114.554 0.240 0.000 2.787 98 T HA 0.327 4.764 4.350 0.145 0.000 0.297 98 T C -1.538 173.249 174.700 0.144 0.000 1.221 98 T CA -1.893 60.317 62.100 0.184 0.000 1.006 98 T CB 2.064 71.061 68.868 0.216 0.000 1.328 98 T HN 0.708 8.991 8.240 0.242 0.102 0.509 99 L N -0.711 120.579 121.223 0.111 0.000 2.464 99 L HA 0.066 4.448 4.340 0.070 0.000 0.264 99 L C 0.362 177.289 176.870 0.095 0.000 1.199 99 L CA -0.259 54.631 54.840 0.083 0.000 0.818 99 L CB 0.380 42.477 42.059 0.063 0.000 1.102 99 L HN 0.239 8.530 8.230 0.103 0.000 0.473 100 E N 0.000 120.239 120.200 0.064 0.000 2.725 100 E HA 0.000 4.392 4.350 0.070 0.000 0.291 100 E CA 0.000 56.432 56.400 0.054 0.000 0.976 100 E CB 0.000 29.715 29.700 0.026 0.000 0.812 100 E HN 0.000 8.390 8.360 0.050 0.000 0.440