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 1e2b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKHIYLFS SAGMSTSLLV SKMRAQAEKY EVPVIIEAFP ETLAGEKGQN DATA SEQUENCE ADVVLLGPQI AYMLPEIQRL LPNKPVEVID SLLYGKVDGL GVLKAAVAAI DATA SEQUENCE KKAAAN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.457 4.480 -0.038 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.028 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 E N 0.896 121.086 120.200 -0.017 0.000 4.129 2 E HA -0.172 4.175 4.350 -0.005 0.000 0.354 2 E C -1.811 174.790 176.600 0.001 0.000 0.673 2 E CA 1.984 58.381 56.400 -0.004 0.000 1.347 2 E CB -0.288 29.415 29.700 0.004 0.000 1.722 2 E HN 0.443 8.789 8.360 -0.023 0.000 0.410 3 K N -3.044 117.347 120.400 -0.014 0.000 2.622 3 K HA 0.107 4.587 4.320 0.002 -0.159 0.273 3 K C -2.661 173.898 176.600 -0.067 0.000 0.957 3 K CA -0.575 55.711 56.287 -0.003 0.000 0.861 3 K CB 2.242 34.768 32.500 0.044 0.000 1.405 3 K HN -0.707 7.439 8.250 -0.035 0.083 0.406 4 K N 0.615 120.990 120.400 -0.042 0.000 2.261 4 K HA 0.393 4.484 4.320 -0.381 0.000 0.242 4 K C -2.182 174.480 176.600 0.103 0.000 1.083 4 K CA -1.715 54.492 56.287 -0.134 0.000 0.880 4 K CB 2.646 35.083 32.500 -0.106 0.000 1.353 4 K HN 0.818 8.954 8.250 0.017 0.125 0.486 5 H N -1.137 117.864 119.070 -0.116 0.000 2.866 5 H HA 0.574 5.376 4.556 -0.043 -0.271 0.287 5 H C -0.409 174.761 175.328 -0.263 0.000 1.106 5 H CA -1.553 54.369 56.048 -0.210 0.000 1.396 5 H CB 1.096 30.568 29.762 -0.483 0.000 1.469 5 H HN 0.312 8.536 8.280 -0.094 0.000 0.500 6 I N 5.910 126.512 120.570 0.054 0.000 2.372 6 I HA -0.146 4.213 4.170 0.037 -0.167 0.298 6 I C -1.264 174.955 176.117 0.170 0.000 1.137 6 I CA 0.525 61.864 61.300 0.066 0.000 1.314 6 I CB -0.351 37.683 38.000 0.056 0.000 1.444 6 I HN 0.867 9.048 8.210 0.108 0.095 0.541 7 Y N 7.750 128.035 120.300 -0.024 0.000 2.342 7 Y HA 0.879 5.532 4.550 -0.300 -0.282 0.334 7 Y C -1.040 174.576 175.900 -0.473 0.000 1.067 7 Y CA -3.295 54.693 58.100 -0.188 0.000 1.128 7 Y CB 2.182 40.730 38.460 0.147 0.000 1.200 7 Y HN 0.593 8.958 8.280 0.143 0.000 0.464 8 L N 1.034 121.864 121.223 -0.654 0.000 2.385 8 L HA 0.253 4.431 4.340 -0.318 -0.030 0.273 8 L C -2.089 174.385 176.870 -0.661 0.000 0.990 8 L CA -0.256 54.273 54.840 -0.518 0.000 0.821 8 L CB 3.908 45.813 42.059 -0.257 0.000 1.279 8 L HN 0.797 8.441 8.230 -0.819 0.095 0.412 9 F N 2.421 122.474 119.950 0.173 0.000 2.430 9 F HA 0.341 5.131 4.527 0.245 -0.116 0.362 9 F C -1.103 174.775 175.800 0.130 0.000 1.103 9 F CA -2.038 56.074 58.000 0.187 0.000 1.045 9 F CB 1.233 40.344 39.000 0.186 0.000 1.276 9 F HN 0.508 8.725 8.300 0.028 0.100 0.444 10 S N 4.495 120.358 115.700 0.272 0.000 2.548 10 S HA 0.266 4.926 4.470 0.317 0.000 0.277 10 S C 0.508 175.230 174.600 0.202 0.000 1.315 10 S CA -0.673 57.674 58.200 0.244 0.000 1.050 10 S CB 0.562 63.883 63.200 0.201 0.000 0.918 10 S HN -0.100 8.392 8.310 0.304 0.000 0.497 11 S N 8.695 124.516 115.700 0.201 0.000 2.336 11 S HA -0.118 4.377 4.470 0.041 0.000 0.216 11 S C 0.254 174.940 174.600 0.144 0.000 1.032 11 S CA 2.459 60.723 58.200 0.107 0.000 0.973 11 S CB 1.017 64.207 63.200 -0.016 0.000 0.888 11 S HN 0.633 9.181 8.310 0.396 0.000 0.455 12 A N -1.434 121.520 122.820 0.223 0.000 2.211 12 A HA 0.181 4.555 4.320 0.090 0.000 0.208 12 A C -0.127 177.514 177.584 0.095 0.000 1.250 12 A CA 0.272 52.386 52.037 0.128 0.000 0.935 12 A CB 1.446 20.510 19.000 0.106 0.000 0.982 12 A HN -0.160 8.220 8.150 0.385 0.000 0.490 13 G N -0.843 108.026 108.800 0.114 0.000 2.163 13 G HA2 -0.173 3.824 3.960 0.062 0.000 0.207 13 G HA3 -0.173 3.800 3.960 0.022 0.000 0.207 13 G C -1.243 173.636 174.900 -0.035 0.000 2.263 13 G CA 0.129 45.256 45.100 0.046 0.000 1.616 13 G HN -0.262 8.149 8.290 0.202 0.000 0.521 14 M N 1.998 121.541 119.600 -0.096 0.000 3.076 14 M HA 0.268 4.647 4.480 -0.168 0.000 0.296 14 M C -0.672 175.467 176.300 -0.268 0.000 1.185 14 M CA -0.290 54.915 55.300 -0.158 0.000 0.932 14 M CB -0.138 32.403 32.600 -0.099 0.000 1.288 14 M HN -0.065 8.189 8.290 -0.062 0.000 0.536 15 S N -0.490 114.883 115.700 -0.545 0.000 2.663 15 S HA 0.239 4.388 4.470 -0.534 0.000 0.243 15 S C -0.639 173.122 174.600 -1.399 0.000 1.009 15 S CA 0.052 57.686 58.200 -0.944 0.000 0.988 15 S CB 1.011 63.553 63.200 -1.098 0.000 0.896 15 S HN 0.081 7.988 8.310 -0.540 0.079 0.502 16 T N 1.507 115.617 114.554 -0.740 0.000 3.449 16 T HA 0.094 4.324 4.350 -0.200 0.000 0.268 16 T C 0.073 174.676 174.700 -0.161 0.000 0.996 16 T CA 2.428 64.360 62.100 -0.280 0.000 1.125 16 T CB 1.036 69.973 68.868 0.115 0.000 1.172 16 T HN -0.540 7.326 8.240 -0.487 0.081 0.430 17 S N 2.540 118.148 115.700 -0.154 0.000 2.402 17 S HA -0.277 4.108 4.470 -0.142 0.000 0.233 17 S C 2.273 176.799 174.600 -0.122 0.000 1.030 17 S CA 3.431 61.552 58.200 -0.131 0.000 1.003 17 S CB 0.107 63.241 63.200 -0.110 0.000 0.813 17 S HN -0.413 7.796 8.310 -0.169 0.000 0.477 18 L N -2.675 118.473 121.223 -0.124 0.000 2.513 18 L HA -0.021 4.263 4.340 -0.093 0.000 0.222 18 L C -0.005 176.807 176.870 -0.096 0.000 1.096 18 L CA 1.228 56.006 54.840 -0.103 0.000 0.857 18 L CB -0.134 41.865 42.059 -0.101 0.000 1.026 18 L HN -0.370 7.740 8.230 -0.149 0.030 0.469 19 L N -2.189 118.971 121.223 -0.105 0.000 2.209 19 L HA 0.057 4.360 4.340 -0.061 0.000 0.207 19 L C 1.460 178.299 176.870 -0.051 0.000 1.094 19 L CA 2.569 57.367 54.840 -0.070 0.000 0.790 19 L CB 0.290 42.307 42.059 -0.070 0.000 0.932 19 L HN -0.104 7.834 8.230 -0.131 0.214 0.447 20 V N -1.963 117.908 119.914 -0.072 0.000 2.307 20 V HA -0.386 3.698 4.120 -0.061 0.000 0.245 20 V C 1.722 177.770 176.094 -0.077 0.000 1.045 20 V CA 3.202 65.454 62.300 -0.080 0.000 1.024 20 V CB -1.634 30.109 31.823 -0.133 0.000 0.651 20 V HN 0.539 8.675 8.190 -0.090 0.000 0.449 21 S N 0.406 116.055 115.700 -0.086 0.000 2.555 21 S HA -0.312 4.112 4.470 -0.076 0.000 0.230 21 S C 1.114 175.671 174.600 -0.071 0.000 0.978 21 S CA 2.946 61.099 58.200 -0.078 0.000 0.934 21 S CB -0.605 62.546 63.200 -0.081 0.000 0.766 21 S HN -0.626 7.558 8.310 -0.094 0.070 0.533 22 K N 1.600 121.960 120.400 -0.068 0.000 2.225 22 K HA -0.020 4.255 4.320 -0.074 0.000 0.204 22 K C 1.063 177.623 176.600 -0.066 0.000 1.047 22 K CA 2.116 58.362 56.287 -0.067 0.000 0.970 22 K CB 0.023 32.489 32.500 -0.056 0.000 0.939 22 K HN -0.423 7.610 8.250 -0.066 0.177 0.472 23 M N -0.288 119.287 119.600 -0.043 0.000 2.192 23 M HA -0.426 4.269 4.480 -0.003 -0.217 0.256 23 M C 2.744 179.025 176.300 -0.031 0.000 1.076 23 M CA 4.124 59.412 55.300 -0.019 0.000 1.075 23 M CB -0.193 32.403 32.600 -0.007 0.000 1.368 23 M HN -0.272 7.885 8.290 -0.040 0.109 0.406 24 R N -2.978 117.492 120.500 -0.050 0.000 2.061 24 R HA -0.393 3.925 4.340 -0.035 0.000 0.230 24 R C 1.672 177.917 176.300 -0.091 0.000 1.140 24 R CA 3.220 59.287 56.100 -0.056 0.000 0.940 24 R CB -0.249 30.016 30.300 -0.057 0.000 0.839 24 R HN 0.435 8.615 8.270 -0.054 0.057 0.429 25 A N -1.233 121.522 122.820 -0.108 0.000 1.879 25 A HA -0.477 3.761 4.320 -0.137 0.000 0.222 25 A C 2.062 179.475 177.584 -0.285 0.000 1.368 25 A CA 2.909 54.853 52.037 -0.155 0.000 0.707 25 A CB -1.167 17.752 19.000 -0.134 0.000 0.846 25 A HN -0.714 7.340 8.150 -0.090 0.042 0.468 26 Q N -0.766 118.839 119.800 -0.326 0.000 2.052 26 Q HA -0.517 3.257 4.340 -0.942 0.000 0.236 26 Q C 2.484 178.141 176.000 -0.572 0.000 1.074 26 Q CA 2.773 58.250 55.803 -0.542 0.000 0.921 26 Q CB -1.028 27.664 28.738 -0.077 0.000 1.038 26 Q HN 0.056 8.200 8.270 -0.210 0.000 0.453 27 A N -3.724 119.023 122.820 -0.123 0.000 1.986 27 A HA -0.271 4.166 4.320 0.195 0.000 0.220 27 A C 1.298 178.896 177.584 0.023 0.000 1.171 27 A CA 2.688 54.751 52.037 0.043 0.000 0.640 27 A CB -0.368 18.657 19.000 0.041 0.000 0.811 27 A HN -0.415 7.609 8.150 -0.087 0.074 0.451 28 E N -5.163 114.988 120.200 -0.081 0.000 2.485 28 E HA 0.012 4.454 4.350 0.007 -0.087 0.213 28 E C 1.465 178.010 176.600 -0.091 0.000 0.923 28 E CA -0.107 56.264 56.400 -0.048 0.000 1.054 28 E CB 1.246 30.922 29.700 -0.040 0.000 1.077 28 E HN -0.726 7.491 8.360 -0.157 0.049 0.509 29 K N -0.820 119.438 120.400 -0.237 0.000 2.442 29 K HA -0.208 4.012 4.320 -0.167 0.000 0.198 29 K C -0.307 176.185 176.600 -0.179 0.000 1.044 29 K CA 2.364 58.466 56.287 -0.308 0.000 0.948 29 K CB 0.483 32.648 32.500 -0.558 0.000 0.762 29 K HN 0.407 8.352 8.250 -0.301 0.125 0.472 30 Y N -2.789 117.512 120.300 0.001 0.000 3.326 30 Y HA 0.148 4.699 4.550 0.002 0.000 0.306 30 Y C -0.537 175.365 175.900 0.004 0.000 1.652 30 Y CA -1.953 56.148 58.100 0.003 0.000 0.810 30 Y CB 1.138 39.600 38.460 0.003 0.000 1.269 30 Y HN -0.295 7.814 8.280 -0.185 0.059 0.744 31 E N -2.714 117.616 120.200 0.216 0.000 2.702 31 E HA 0.031 4.440 4.350 0.090 -0.005 0.225 31 E C -0.973 175.688 176.600 0.100 0.000 0.942 31 E CA -0.439 56.029 56.400 0.112 0.000 1.210 31 E CB 0.268 30.012 29.700 0.074 0.000 1.143 31 E HN 0.183 8.691 8.360 0.247 0.000 0.544 32 V N 3.909 123.906 119.914 0.138 0.000 2.795 32 V HA -0.273 3.890 4.120 0.071 0.000 0.298 32 V C -1.072 175.068 176.094 0.077 0.000 1.107 32 V CA -0.203 62.159 62.300 0.103 0.000 1.270 32 V CB -0.237 31.679 31.823 0.155 0.000 0.831 32 V HN -0.643 7.682 8.190 0.226 0.000 0.473 33 P HA 0.074 4.527 4.420 0.054 0.000 0.237 33 P C -1.995 175.336 177.300 0.053 0.000 1.788 33 P CA -0.768 62.361 63.100 0.047 0.000 1.061 33 P CB -1.436 30.282 31.700 0.031 0.000 1.967 34 V N 2.769 122.729 119.914 0.077 0.000 2.823 34 V HA 0.509 5.003 4.120 0.127 -0.297 0.296 34 V C -1.695 174.470 176.094 0.119 0.000 1.250 34 V CA -1.786 60.577 62.300 0.105 0.000 0.939 34 V CB 3.525 35.394 31.823 0.077 0.000 1.062 34 V HN -0.469 7.766 8.190 0.076 0.000 0.433 35 I N 8.691 129.374 120.570 0.189 0.000 2.533 35 I HA -0.045 4.160 4.170 0.059 0.000 0.284 35 I C -1.097 175.080 176.117 0.101 0.000 1.109 35 I CA -2.253 59.111 61.300 0.106 0.000 1.412 35 I CB 0.050 38.052 38.000 0.004 0.000 1.396 35 I HN 0.586 8.996 8.210 0.333 0.000 0.543 36 I N 8.904 129.501 120.570 0.044 0.000 2.291 36 I HA 0.414 4.862 4.170 0.070 -0.237 0.290 36 I C -0.658 175.413 176.117 -0.077 0.000 1.050 36 I CA -0.797 60.513 61.300 0.017 0.000 1.245 36 I CB 0.137 38.127 38.000 -0.016 0.000 1.405 36 I HN 0.456 8.675 8.210 0.016 0.000 0.478 37 E N 6.572 126.701 120.200 -0.117 0.000 2.207 37 E HA 0.255 4.320 4.350 -0.474 0.000 0.270 37 E C -1.809 174.228 176.600 -0.940 0.000 0.927 37 E CA -1.845 54.203 56.400 -0.586 0.000 0.799 37 E CB 3.967 33.136 29.700 -0.884 0.000 1.172 37 E HN -0.392 8.078 8.360 0.183 0.000 0.404 38 A N 1.862 124.048 122.820 -1.056 0.000 2.374 38 A HA 0.880 4.855 4.320 -0.977 -0.241 0.305 38 A C -1.528 175.535 177.584 -0.868 0.000 1.053 38 A CA -1.251 50.247 52.037 -0.898 0.000 0.726 38 A CB 2.620 21.392 19.000 -0.380 0.000 1.229 38 A HN 0.135 7.754 8.150 -0.885 0.000 0.431 39 F N 0.270 120.139 119.950 -0.135 0.000 2.671 39 F HA 0.512 5.029 4.527 -0.017 0.000 0.373 39 F C -1.566 174.309 175.800 0.125 0.000 1.122 39 F CA -3.062 54.958 58.000 0.033 0.000 1.082 39 F CB 1.127 40.210 39.000 0.139 0.000 1.399 39 F HN 1.175 9.231 8.300 -0.218 0.112 0.509 40 P HA 0.181 4.728 4.420 0.212 0.000 0.214 40 P C -1.108 176.324 177.300 0.221 0.000 1.807 40 P CA -1.026 62.212 63.100 0.230 0.000 0.921 40 P CB -1.723 30.067 31.700 0.149 0.000 1.835 41 E N -3.119 117.273 120.200 0.319 0.000 2.607 41 E HA -0.512 4.044 4.350 0.343 0.000 0.253 41 E C -0.506 176.126 176.600 0.052 0.000 1.324 41 E CA 1.534 58.074 56.400 0.232 0.000 0.703 41 E CB -1.146 28.663 29.700 0.182 0.000 1.286 41 E HN -0.374 8.264 8.360 0.401 -0.037 0.419 42 T N -2.193 112.404 114.554 0.073 0.000 3.051 42 T HA -0.100 4.238 4.350 -0.020 0.000 0.255 42 T C 0.637 175.291 174.700 -0.076 0.000 1.085 42 T CA 1.220 63.320 62.100 0.000 0.000 1.109 42 T CB 0.401 69.285 68.868 0.027 0.000 0.921 42 T HN -0.103 8.187 8.240 0.167 0.050 0.488 43 L N -0.560 120.595 121.223 -0.113 0.000 2.408 43 L HA 0.266 4.485 4.340 -0.201 0.000 0.215 43 L C 1.388 178.056 176.870 -0.336 0.000 1.081 43 L CA 0.730 55.419 54.840 -0.252 0.000 0.840 43 L CB -1.028 40.739 42.059 -0.487 0.000 1.002 43 L HN -0.296 7.865 8.230 -0.026 0.055 0.468 44 A N -0.388 122.096 122.820 -0.560 0.000 1.978 44 A HA -0.295 3.301 4.320 -1.286 -0.048 0.220 44 A C 1.989 179.264 177.584 -0.514 0.000 1.170 44 A CA 3.201 54.517 52.037 -1.202 0.000 0.636 44 A CB -1.054 16.663 19.000 -2.139 0.000 0.810 44 A HN 0.168 8.033 8.150 -0.476 0.000 0.448 45 G N -1.969 106.630 108.800 -0.335 0.000 2.631 45 G HA2 -0.452 3.412 3.960 -0.161 0.000 0.219 45 G HA3 -0.452 3.415 3.960 -0.155 0.000 0.219 45 G C 1.859 176.688 174.900 -0.118 0.000 1.214 45 G CA 2.335 47.325 45.100 -0.183 0.000 0.785 45 G HN 0.196 8.281 8.290 -0.346 -0.002 0.596 46 E N 0.773 120.903 120.200 -0.117 0.000 2.060 46 E HA -0.073 4.255 4.350 -0.037 0.000 0.189 46 E C 2.677 179.272 176.600 -0.009 0.000 0.974 46 E CA 2.440 58.802 56.400 -0.065 0.000 0.808 46 E CB 0.239 29.890 29.700 -0.081 0.000 0.768 46 E HN -0.012 8.163 8.360 -0.160 0.089 0.453 47 K N -0.738 119.624 120.400 -0.064 0.000 2.031 47 K HA -0.040 4.540 4.320 0.194 -0.143 0.205 47 K C 2.361 179.296 176.600 0.557 0.000 1.049 47 K CA 2.311 58.670 56.287 0.119 0.000 0.939 47 K CB -0.725 31.408 32.500 -0.613 0.000 0.717 47 K HN 0.521 8.513 8.250 -0.190 0.144 0.438 48 G N -1.997 107.048 108.800 0.409 0.000 2.732 48 G HA2 -0.324 3.995 3.960 0.597 0.000 0.222 48 G HA3 -0.324 3.875 3.960 0.053 -0.206 0.222 48 G C 1.451 176.461 174.900 0.182 0.000 1.203 48 G CA 2.130 47.410 45.100 0.300 0.000 0.780 48 G HN 0.148 8.467 8.290 0.194 0.088 0.621 49 Q N 0.617 120.471 119.800 0.091 0.000 2.007 49 Q HA -0.482 3.880 4.340 0.037 0.000 0.214 49 Q C 2.273 178.320 176.000 0.078 0.000 1.031 49 Q CA 3.436 59.277 55.803 0.063 0.000 0.886 49 Q CB -0.426 28.336 28.738 0.040 0.000 0.992 49 Q HN -0.553 7.745 8.270 0.046 0.000 0.415 50 N N -0.780 118.014 118.700 0.158 0.000 2.459 50 N HA -0.194 4.611 4.740 0.108 0.000 0.181 50 N C -0.274 175.261 175.510 0.042 0.000 1.046 50 N CA 0.990 54.148 53.050 0.180 0.000 0.904 50 N CB 0.054 38.742 38.487 0.335 0.000 0.964 50 N HN -0.278 8.118 8.380 0.230 0.122 0.444 51 A N -1.617 121.103 122.820 -0.168 0.000 2.346 51 A HA -0.136 3.780 4.320 -0.804 -0.078 0.252 51 A C -2.080 175.393 177.584 -0.184 0.000 1.089 51 A CA 0.196 51.937 52.037 -0.494 0.000 0.797 51 A CB 1.246 19.991 19.000 -0.424 0.000 1.047 51 A HN 0.009 7.958 8.150 0.063 0.238 0.494 52 D N -2.435 117.866 120.400 -0.165 0.000 2.431 52 D HA 0.122 4.719 4.640 -0.071 0.000 0.227 52 D C -0.589 175.690 176.300 -0.036 0.000 1.030 52 D CA 0.617 54.564 54.000 -0.087 0.000 0.897 52 D CB 2.530 43.272 40.800 -0.097 0.000 1.058 52 D HN -0.209 8.034 8.370 -0.212 0.000 0.500 53 V N -1.382 118.516 119.914 -0.027 0.000 2.841 53 V HA 0.289 4.432 4.120 0.039 0.000 0.310 53 V C -2.112 174.028 176.094 0.077 0.000 1.090 53 V CA -1.847 60.470 62.300 0.028 0.000 0.930 53 V CB 4.133 35.972 31.823 0.026 0.000 1.014 53 V HN -0.687 7.466 8.190 -0.062 0.000 0.425 54 V N 5.178 125.181 119.914 0.149 0.000 2.815 54 V HA 0.531 4.969 4.120 0.334 -0.117 0.314 54 V C -1.002 175.222 176.094 0.215 0.000 1.064 54 V CA -1.619 60.851 62.300 0.284 0.000 0.952 54 V CB 3.020 35.095 31.823 0.421 0.000 1.020 54 V HN -0.341 7.810 8.190 0.120 0.111 0.439 55 L N 2.341 123.693 121.223 0.214 0.000 2.393 55 L HA 0.772 5.420 4.340 0.154 -0.216 0.260 55 L C -1.776 175.247 176.870 0.255 0.000 1.002 55 L CA -1.321 53.613 54.840 0.157 0.000 0.818 55 L CB 4.597 46.684 42.059 0.047 0.000 1.369 55 L HN 0.701 8.957 8.230 0.193 0.089 0.412 56 L N -0.080 121.254 121.223 0.185 0.000 2.434 56 L HA 0.708 5.380 4.340 0.307 -0.149 0.260 56 L C -0.406 176.447 176.870 -0.029 0.000 0.983 56 L CA -2.067 52.890 54.840 0.195 0.000 0.820 56 L CB 4.627 46.810 42.059 0.208 0.000 1.361 56 L HN -0.217 8.070 8.230 0.094 0.000 0.410 57 G N 3.412 112.156 108.800 -0.093 0.000 2.178 57 G HA2 -0.126 3.330 3.960 -0.840 0.000 0.244 57 G HA3 -0.126 3.810 3.960 -0.182 -0.085 0.244 57 G C -1.879 172.872 174.900 -0.248 0.000 1.213 57 G CA -0.206 44.690 45.100 -0.341 0.000 0.912 57 G HN 0.944 9.146 8.290 0.044 0.114 0.474 58 P HA -0.296 4.043 4.420 -0.134 0.000 0.220 58 P C -0.199 177.037 177.300 -0.107 0.000 1.155 58 P CA 2.100 65.090 63.100 -0.185 0.000 0.880 58 P CB 0.306 31.898 31.700 -0.180 0.000 0.790 59 Q N -6.717 113.014 119.800 -0.114 0.000 2.391 59 Q HA -0.045 4.235 4.340 -0.101 0.000 0.211 59 Q C 0.431 176.317 176.000 -0.189 0.000 0.908 59 Q CA 0.927 56.665 55.803 -0.108 0.000 0.920 59 Q CB 0.544 29.247 28.738 -0.058 0.000 1.056 59 Q HN 0.486 8.607 8.270 -0.144 0.063 0.523 60 I N -4.840 115.652 120.570 -0.130 0.000 3.928 60 I HA 0.276 4.109 4.170 -0.561 0.000 0.335 60 I C 0.543 176.763 176.117 0.172 0.000 1.325 60 I CA -1.342 59.896 61.300 -0.104 0.000 1.107 60 I CB 0.326 38.399 38.000 0.121 0.000 1.014 60 I HN -0.772 7.287 8.210 -0.077 0.105 0.400 61 A N 3.182 126.033 122.820 0.052 0.000 1.997 61 A HA -0.470 3.892 4.320 0.069 0.000 0.226 61 A C 1.543 179.270 177.584 0.238 0.000 1.327 61 A CA 3.283 55.379 52.037 0.098 0.000 0.693 61 A CB -1.224 17.791 19.000 0.024 0.000 0.832 61 A HN -0.214 7.807 8.150 -0.042 0.104 0.497 62 Y N -4.692 115.606 120.300 -0.003 0.000 2.283 62 Y HA -0.326 4.223 4.550 -0.002 0.000 0.285 62 Y C 1.455 177.353 175.900 -0.004 0.000 1.176 62 Y CA 0.476 58.575 58.100 -0.002 0.000 1.229 62 Y CB -1.838 36.622 38.460 -0.000 0.000 0.975 62 Y HN -0.361 8.074 8.280 0.355 0.058 0.537 63 M N -1.901 117.786 119.600 0.145 0.000 2.558 63 M HA -0.028 4.248 4.480 -0.340 0.000 0.255 63 M C 1.648 177.922 176.300 -0.042 0.000 1.113 63 M CA 0.841 56.070 55.300 -0.119 0.000 1.097 63 M CB -0.335 32.241 32.600 -0.040 0.000 1.426 63 M HN -0.288 8.176 8.290 0.433 0.085 0.488 64 L N 1.675 122.914 121.223 0.026 0.000 2.093 64 L HA -0.053 4.299 4.340 0.020 0.000 0.208 64 L C -1.562 175.307 176.870 -0.002 0.000 1.085 64 L CA 4.316 59.170 54.840 0.024 0.000 0.755 64 L CB -3.131 38.956 42.059 0.048 0.000 0.904 64 L HN -0.069 8.126 8.230 0.075 0.080 0.435 65 P HA -0.235 4.179 4.420 -0.011 0.000 0.216 65 P C 1.586 178.861 177.300 -0.040 0.000 1.153 65 P CA 2.917 66.005 63.100 -0.020 0.000 0.848 65 P CB -0.509 31.182 31.700 -0.015 0.000 0.787 66 E N -1.808 118.353 120.200 -0.066 0.000 2.005 66 E HA -0.337 3.967 4.350 -0.077 0.000 0.198 66 E C 2.908 179.463 176.600 -0.074 0.000 1.010 66 E CA 2.879 59.229 56.400 -0.084 0.000 0.825 66 E CB -0.084 29.540 29.700 -0.127 0.000 0.769 66 E HN -0.412 7.901 8.360 -0.078 0.000 0.456 67 I N -1.878 118.646 120.570 -0.077 0.000 2.290 67 I HA -0.465 3.632 4.170 -0.121 0.000 0.253 67 I C 2.020 178.104 176.117 -0.054 0.000 1.112 67 I CA 3.602 64.852 61.300 -0.083 0.000 1.377 67 I CB -1.245 36.718 38.000 -0.063 0.000 1.060 67 I HN 0.692 8.726 8.210 -0.073 0.132 0.428 68 Q N -2.478 117.302 119.800 -0.034 0.000 2.398 68 Q HA -0.029 4.526 4.340 -0.012 -0.222 0.204 68 Q C 2.174 178.160 176.000 -0.023 0.000 0.932 68 Q CA 1.380 57.172 55.803 -0.018 0.000 0.916 68 Q CB -0.029 28.704 28.738 -0.008 0.000 1.024 68 Q HN -0.263 7.827 8.270 -0.035 0.159 0.504 69 R N 0.642 121.122 120.500 -0.033 0.000 2.065 69 R HA -0.264 4.061 4.340 -0.026 0.000 0.224 69 R C 2.790 179.068 176.300 -0.036 0.000 1.161 69 R CA 2.811 58.891 56.100 -0.034 0.000 0.923 69 R CB -0.411 29.865 30.300 -0.040 0.000 0.822 69 R HN -0.083 8.042 8.270 -0.040 0.121 0.437 70 L N -1.706 119.487 121.223 -0.050 0.000 2.119 70 L HA -0.294 4.014 4.340 -0.053 0.000 0.226 70 L C 0.409 177.253 176.870 -0.043 0.000 1.093 70 L CA 2.963 57.769 54.840 -0.057 0.000 0.806 70 L CB 0.215 42.222 42.059 -0.086 0.000 0.902 70 L HN -0.515 7.680 8.230 -0.058 0.000 0.444 71 L N -7.703 113.499 121.223 -0.036 0.000 2.529 71 L HA 0.436 4.767 4.340 -0.016 0.000 0.260 71 L C -2.578 174.285 176.870 -0.011 0.000 0.997 71 L CA -2.460 52.369 54.840 -0.018 0.000 0.885 71 L CB 2.095 44.148 42.059 -0.010 0.000 1.185 71 L HN -0.495 7.705 8.230 -0.041 0.005 0.442 72 P HA 0.406 4.935 4.420 -0.005 -0.113 0.218 72 P C -1.460 175.838 177.300 -0.002 0.000 1.826 72 P CA -0.399 62.697 63.100 -0.006 0.000 0.946 72 P CB -1.215 30.479 31.700 -0.010 0.000 1.728 73 N N -0.672 118.029 118.700 0.002 0.000 2.450 73 N HA -0.135 4.607 4.740 0.003 0.000 0.317 73 N C -0.902 174.614 175.510 0.010 0.000 0.651 73 N CA 1.083 54.135 53.050 0.004 0.000 1.030 73 N CB 0.864 39.351 38.487 0.001 0.000 2.010 73 N HN -0.714 7.602 8.380 0.004 0.066 1.425 74 K N 1.238 121.647 120.400 0.014 0.000 2.552 74 K HA 0.002 4.332 4.320 0.017 0.000 0.276 74 K C -0.766 175.852 176.600 0.030 0.000 0.960 74 K CA 0.082 56.383 56.287 0.023 0.000 0.961 74 K CB -0.170 32.352 32.500 0.036 0.000 0.902 74 K HN 0.027 8.284 8.250 0.011 0.000 0.515 75 P HA 0.099 4.540 4.420 0.034 0.000 0.226 75 P C -1.441 175.896 177.300 0.063 0.000 1.758 75 P CA -0.943 62.180 63.100 0.039 0.000 0.896 75 P CB -1.253 30.463 31.700 0.028 0.000 1.784 76 V N 2.701 122.661 119.914 0.078 0.000 2.901 76 V HA -0.281 3.952 4.120 0.155 -0.021 0.307 76 V C -0.478 175.667 176.094 0.085 0.000 1.084 76 V CA 1.322 63.687 62.300 0.109 0.000 1.184 76 V CB 0.293 32.176 31.823 0.100 0.000 0.941 76 V HN -0.682 7.443 8.190 0.064 0.103 0.493 77 E N 4.344 124.603 120.200 0.099 0.000 2.428 77 E HA 0.146 4.530 4.350 0.057 0.000 0.307 77 E C -1.557 175.082 176.600 0.066 0.000 0.902 77 E CA -0.761 55.680 56.400 0.068 0.000 0.799 77 E CB 3.041 32.771 29.700 0.050 0.000 1.351 77 E HN -0.572 7.782 8.360 0.138 0.089 0.392 78 V N 5.329 125.272 119.914 0.049 0.000 2.763 78 V HA 0.177 4.553 4.120 0.011 -0.250 0.306 78 V C 0.110 176.186 176.094 -0.030 0.000 1.059 78 V CA 0.622 62.926 62.300 0.007 0.000 1.138 78 V CB 0.871 32.698 31.823 0.006 0.000 0.940 78 V HN 0.223 8.443 8.190 0.051 0.000 0.489 79 I N 6.329 126.838 120.570 -0.103 0.000 3.360 79 I HA -0.033 4.119 4.170 -0.030 0.000 0.249 79 I C -0.448 175.630 176.117 -0.065 0.000 1.216 79 I CA -0.010 61.233 61.300 -0.096 0.000 0.905 79 I CB 0.152 38.026 38.000 -0.210 0.000 1.618 79 I HN 0.233 8.333 8.210 -0.184 0.000 0.853 80 D N -0.514 119.877 120.400 -0.015 0.000 2.268 80 D HA 0.153 4.788 4.640 -0.007 0.000 0.249 80 D C 0.168 176.508 176.300 0.066 0.000 1.008 80 D CA -0.508 53.500 54.000 0.013 0.000 0.939 80 D CB 2.477 43.299 40.800 0.037 0.000 1.170 80 D HN -0.181 8.202 8.370 0.022 0.000 0.468 81 S N 1.242 116.986 115.700 0.073 0.000 2.502 81 S HA 0.024 4.615 4.470 0.201 0.000 0.215 81 S C 0.846 175.540 174.600 0.157 0.000 1.009 81 S CA 1.873 60.154 58.200 0.134 0.000 0.908 81 S CB 0.239 63.477 63.200 0.063 0.000 0.801 81 S HN 0.361 8.703 8.310 0.053 0.000 0.505 82 L N 0.952 122.236 121.223 0.101 0.000 2.425 82 L HA 0.067 4.444 4.340 0.062 0.000 0.215 82 L C 1.046 177.956 176.870 0.066 0.000 1.065 82 L CA 1.824 56.705 54.840 0.069 0.000 0.842 82 L CB 0.433 42.518 42.059 0.043 0.000 1.033 82 L HN -0.081 8.199 8.230 0.084 0.000 0.474 83 L N -2.477 118.793 121.223 0.080 0.000 2.046 83 L HA -0.355 4.015 4.340 0.051 0.000 0.208 83 L C 1.432 178.370 176.870 0.113 0.000 1.077 83 L CA 2.858 57.745 54.840 0.078 0.000 0.747 83 L CB -0.782 41.325 42.059 0.079 0.000 0.896 83 L HN -0.400 7.878 8.230 0.080 0.000 0.432 84 Y N 0.148 120.448 120.300 -0.001 0.000 1.978 84 Y HA -0.360 4.229 4.550 -0.007 -0.043 0.247 84 Y C 2.718 178.613 175.900 -0.009 0.000 1.102 84 Y CA 2.725 60.822 58.100 -0.005 0.000 1.069 84 Y CB -0.484 37.976 38.460 0.000 0.000 0.954 84 Y HN -0.548 7.768 8.280 0.252 0.115 0.488 85 G N -4.987 103.792 108.800 -0.034 0.000 3.155 85 G HA2 -0.126 3.695 3.960 -0.233 0.000 0.213 85 G HA3 -0.126 3.803 3.960 -0.052 0.000 0.213 85 G C -0.135 174.729 174.900 -0.060 0.000 1.196 85 G CA 0.784 45.819 45.100 -0.109 0.000 0.846 85 G HN -0.345 7.917 8.290 0.135 0.109 0.516 86 K N -1.448 118.931 120.400 -0.036 0.000 2.402 86 K HA 0.252 4.550 4.320 -0.038 0.000 0.204 86 K C -0.941 175.635 176.600 -0.040 0.000 1.056 86 K CA -1.196 55.073 56.287 -0.030 0.000 1.069 86 K CB 0.829 33.326 32.500 -0.004 0.000 0.888 86 K HN -0.708 7.341 8.250 -0.008 0.196 0.546 87 V N -2.249 117.625 119.914 -0.066 0.000 5.949 87 V HA -0.425 3.684 4.120 -0.100 -0.049 0.287 87 V C -0.840 175.231 176.094 -0.038 0.000 0.603 87 V CA 0.349 62.601 62.300 -0.080 0.000 0.608 87 V CB -3.324 28.434 31.823 -0.108 0.000 0.259 87 V HN 0.545 8.523 8.190 -0.083 0.163 0.742 88 D N 1.968 122.364 120.400 -0.008 0.000 2.781 88 D HA 0.186 4.825 4.640 -0.002 0.000 0.254 88 D C 0.120 176.429 176.300 0.016 0.000 1.213 88 D CA -1.013 52.992 54.000 0.007 0.000 0.994 88 D CB -0.312 40.501 40.800 0.022 0.000 1.019 88 D HN -0.430 7.945 8.370 0.008 0.000 0.514 89 G N 1.014 109.814 108.800 0.001 0.000 3.353 89 G HA2 -0.019 3.953 3.960 0.020 0.000 0.247 89 G HA3 -0.019 4.182 3.960 -0.013 -0.248 0.247 89 G C -1.168 173.743 174.900 0.018 0.000 1.025 89 G CA 0.619 45.722 45.100 0.005 0.000 1.863 89 G HN 0.049 8.330 8.290 -0.015 0.000 0.635 90 L N -0.292 120.955 121.223 0.040 0.000 2.885 90 L HA 0.301 4.825 4.340 0.108 -0.119 0.263 90 L C 0.443 177.355 176.870 0.071 0.000 1.033 90 L CA 1.917 56.802 54.840 0.074 0.000 1.051 90 L CB 0.678 42.774 42.059 0.062 0.000 1.860 90 L HN -0.226 7.963 8.230 0.037 0.063 0.544 91 G N -0.486 108.344 108.800 0.050 0.000 2.484 91 G HA2 -0.152 3.834 3.960 0.043 0.000 0.218 91 G HA3 -0.152 3.832 3.960 0.040 0.000 0.218 91 G C 0.893 175.821 174.900 0.047 0.000 1.130 91 G CA 2.428 47.555 45.100 0.044 0.000 0.784 91 G HN -0.002 8.313 8.290 0.042 0.000 0.543 92 V N 0.831 120.775 119.914 0.049 0.000 3.052 92 V HA -0.153 3.997 4.120 0.050 0.000 0.254 92 V C 1.516 177.640 176.094 0.050 0.000 1.100 92 V CA 1.938 64.268 62.300 0.050 0.000 1.112 92 V CB -0.847 31.007 31.823 0.053 0.000 0.738 92 V HN -0.628 7.651 8.190 0.048 -0.061 0.469 93 L N 0.920 122.180 121.223 0.061 0.000 1.988 93 L HA -0.274 4.106 4.340 0.067 0.000 0.207 93 L C 1.447 178.351 176.870 0.058 0.000 1.071 93 L CA 2.682 57.566 54.840 0.074 0.000 0.744 93 L CB -1.341 40.794 42.059 0.126 0.000 0.893 93 L HN -0.363 7.906 8.230 0.065 0.000 0.433 94 K N -1.079 119.353 120.400 0.053 0.000 2.020 94 K HA -0.412 3.922 4.320 0.024 0.000 0.212 94 K C 2.050 178.668 176.600 0.030 0.000 1.050 94 K CA 3.522 59.828 56.287 0.033 0.000 0.929 94 K CB -0.086 32.431 32.500 0.029 0.000 0.714 94 K HN -0.744 7.544 8.250 0.064 0.000 0.443 95 A N -3.106 119.735 122.820 0.034 0.000 1.969 95 A HA -0.270 4.066 4.320 0.027 0.000 0.218 95 A C 1.448 179.051 177.584 0.033 0.000 1.169 95 A CA 2.376 54.433 52.037 0.032 0.000 0.635 95 A CB -0.692 18.329 19.000 0.035 0.000 0.810 95 A HN 0.023 8.075 8.150 0.040 0.121 0.445 96 A N 0.277 123.119 122.820 0.037 0.000 1.842 96 A HA -0.417 3.927 4.320 0.039 0.000 0.217 96 A C 2.271 179.872 177.584 0.029 0.000 1.206 96 A CA 2.819 54.878 52.037 0.036 0.000 0.630 96 A CB -0.773 18.250 19.000 0.039 0.000 0.839 96 A HN -0.740 7.330 8.150 0.040 0.104 0.447 97 V N -0.243 119.687 119.914 0.026 0.000 2.257 97 V HA -0.614 3.515 4.120 0.015 0.000 0.257 97 V C 2.092 178.195 176.094 0.015 0.000 1.077 97 V CA 3.425 65.736 62.300 0.017 0.000 1.063 97 V CB -1.044 30.786 31.823 0.012 0.000 0.664 97 V HN -0.621 7.586 8.190 0.029 0.000 0.450 98 A N -2.813 120.017 122.820 0.017 0.000 1.948 98 A HA -0.376 3.951 4.320 0.012 0.000 0.220 98 A C 1.955 179.550 177.584 0.017 0.000 1.177 98 A CA 3.013 55.059 52.037 0.015 0.000 0.636 98 A CB -1.016 17.994 19.000 0.017 0.000 0.815 98 A HN -0.270 7.890 8.150 0.020 0.002 0.449 99 A N -1.573 121.261 122.820 0.022 0.000 1.865 99 A HA -0.260 4.075 4.320 0.025 0.000 0.217 99 A C 1.536 179.133 177.584 0.021 0.000 1.191 99 A CA 2.763 54.815 52.037 0.026 0.000 0.623 99 A CB -0.406 18.614 19.000 0.035 0.000 0.826 99 A HN 0.068 8.101 8.150 0.025 0.133 0.444 100 I N -4.336 116.245 120.570 0.018 0.000 3.176 100 I HA -0.231 3.947 4.170 0.015 0.000 0.275 100 I C 0.452 176.574 176.117 0.009 0.000 1.298 100 I CA 1.664 62.972 61.300 0.013 0.000 1.445 100 I CB -0.173 37.833 38.000 0.010 0.000 1.075 100 I HN -0.674 7.436 8.210 0.018 0.111 0.482 101 K N -0.861 119.544 120.400 0.009 0.000 2.335 101 K HA 0.009 4.332 4.320 0.005 0.000 0.195 101 K C 1.505 178.109 176.600 0.008 0.000 1.058 101 K CA 1.025 57.316 56.287 0.007 0.000 0.988 101 K CB 0.278 32.781 32.500 0.005 0.000 0.880 101 K HN -0.662 7.428 8.250 0.012 0.167 0.513 102 K N -1.049 119.357 120.400 0.011 0.000 2.525 102 K HA -0.058 4.267 4.320 0.009 0.000 0.192 102 K C 0.707 177.314 176.600 0.012 0.000 1.029 102 K CA 0.227 56.521 56.287 0.011 0.000 1.029 102 K CB -0.760 31.748 32.500 0.014 0.000 0.814 102 K HN -0.343 7.825 8.250 0.013 0.090 0.503 103 A N -0.374 122.453 122.820 0.011 0.000 1.828 103 A HA -0.238 4.090 4.320 0.012 0.000 0.215 103 A C -0.128 177.461 177.584 0.007 0.000 1.203 103 A CA 1.610 53.653 52.037 0.010 0.000 0.614 103 A CB -0.322 18.683 19.000 0.008 0.000 0.844 103 A HN -0.448 7.615 8.150 0.011 0.093 0.445 104 A N -0.120 122.703 122.820 0.005 0.000 2.448 104 A HA -0.171 4.150 4.320 0.002 0.000 0.239 104 A C -1.341 176.245 177.584 0.003 0.000 1.080 104 A CA 0.435 52.474 52.037 0.003 0.000 0.779 104 A CB 0.372 19.373 19.000 0.002 0.000 1.026 104 A HN -0.166 7.987 8.150 0.005 0.000 0.499 105 A N 0.496 123.317 122.820 0.002 0.000 1.717 105 A HA -0.035 4.286 4.320 0.002 0.000 0.235 105 A C -2.092 175.493 177.584 0.002 0.000 2.562 105 A CA -0.471 51.567 52.037 0.002 0.000 2.110 105 A CB -0.179 18.823 19.000 0.003 0.000 0.351 105 A HN 0.202 8.353 8.150 0.002 0.000 0.960 106 N N 0.000 118.700 118.700 0.001 0.000 1.763 106 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 106 N CA 0.000 53.050 53.050 0.000 0.000 0.885 106 N CB 0.000 38.487 38.487 0.000 0.000 1.341 106 N HN 0.000 8.380 8.380 0.001 0.000 0.667