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 1rkn_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPETKHPKKG DATA SEQUENCE VEKYGPEASA FTKKMVENAK KIEVEFDKGQ RTDKYGRWLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK 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 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N 1.828 116.384 114.554 0.002 0.000 2.723 2 T HA 0.065 4.415 4.350 0.000 0.000 0.297 2 T C -0.378 174.323 174.700 0.002 0.000 0.925 2 T CA -0.267 61.835 62.100 0.003 0.000 1.030 2 T CB 0.321 69.193 68.868 0.007 0.000 0.905 2 T HN -0.127 8.115 8.240 0.004 0.000 0.502 3 S N 5.191 120.890 115.700 -0.001 0.000 2.439 3 S HA 0.093 4.563 4.470 0.000 0.000 0.282 3 S C -0.260 174.339 174.600 -0.001 0.000 1.170 3 S CA -0.347 57.852 58.200 -0.001 0.000 1.054 3 S CB 0.761 63.958 63.200 -0.005 0.000 0.956 3 S HN 0.325 8.633 8.310 -0.003 0.000 0.490 4 T N 8.543 123.098 114.554 0.002 0.000 2.782 4 T HA 0.029 4.381 4.350 0.003 0.000 0.298 4 T C -0.328 174.372 174.700 0.000 0.000 0.944 4 T CA 0.173 62.275 62.100 0.003 0.000 1.001 4 T CB 0.197 69.068 68.868 0.006 0.000 0.932 4 T HN 0.260 8.502 8.240 0.003 0.000 0.524 5 K N 6.769 127.164 120.400 -0.008 0.000 2.118 5 K HA 0.062 4.376 4.320 -0.010 0.000 0.264 5 K C -0.173 176.416 176.600 -0.018 0.000 1.000 5 K CA -0.598 55.678 56.287 -0.018 0.000 0.929 5 K CB 1.249 33.726 32.500 -0.039 0.000 1.021 5 K HN 0.184 8.429 8.250 -0.008 0.000 0.463 6 K N 1.919 122.310 120.400 -0.014 0.000 2.338 6 K HA -0.034 4.309 4.320 0.039 0.000 0.290 6 K C -0.529 176.026 176.600 -0.075 0.000 1.069 6 K CA -0.151 56.149 56.287 0.021 0.000 0.941 6 K CB 0.074 32.645 32.500 0.118 0.000 1.023 6 K HN 0.152 8.394 8.250 -0.012 0.000 0.477 7 L N 3.385 124.597 121.223 -0.019 0.000 2.260 7 L HA 0.379 4.695 4.340 -0.216 -0.105 0.289 7 L C -0.458 176.474 176.870 0.103 0.000 1.057 7 L CA -0.520 54.285 54.840 -0.057 0.000 0.811 7 L CB 0.550 42.610 42.059 0.001 0.000 1.184 7 L HN 0.059 8.303 8.230 0.023 0.000 0.429 8 H N 4.218 123.309 119.070 0.034 0.000 2.508 8 H HA 0.088 4.680 4.556 0.059 0.000 0.358 8 H C -0.966 174.442 175.328 0.134 0.000 1.212 8 H CA -1.760 54.331 56.048 0.071 0.000 1.356 8 H CB 2.109 31.912 29.762 0.068 0.000 1.525 8 H HN 0.242 8.358 8.280 -0.274 0.000 0.578 9 K N 1.120 121.674 120.400 0.257 0.000 2.248 9 K HA 0.040 4.502 4.320 0.236 0.000 0.281 9 K C -0.773 175.926 176.600 0.164 0.000 1.054 9 K CA -0.832 55.578 56.287 0.205 0.000 0.903 9 K CB 0.287 32.882 32.500 0.157 0.000 1.077 9 K HN 0.216 8.597 8.250 0.218 0.000 0.474 10 E N 4.354 124.642 120.200 0.147 0.000 2.222 10 E HA 0.578 4.912 4.350 -0.027 0.000 0.267 10 E C -2.475 174.005 176.600 -0.200 0.000 0.884 10 E CA -3.777 52.614 56.400 -0.016 0.000 0.764 10 E CB 2.617 32.352 29.700 0.058 0.000 1.169 10 E HN -0.008 8.469 8.360 0.196 0.000 0.413 11 P HA 0.378 4.811 4.420 -0.229 -0.149 0.287 11 P C -2.146 174.932 177.300 -0.369 0.000 1.281 11 P CA -0.707 62.236 63.100 -0.261 0.000 0.781 11 P CB 0.584 32.175 31.700 -0.181 0.000 0.903 12 A N 3.327 125.940 122.820 -0.344 0.000 2.437 12 A HA 0.790 5.112 4.320 -0.297 -0.181 0.293 12 A C -1.285 176.146 177.584 -0.254 0.000 1.038 12 A CA -1.041 50.796 52.037 -0.333 0.000 0.708 12 A CB 3.529 22.267 19.000 -0.437 0.000 1.251 12 A HN 0.829 8.788 8.150 -0.318 0.000 0.409 13 T N 2.168 116.615 114.554 -0.179 0.000 2.739 13 T HA 0.035 4.301 4.350 -0.139 0.000 0.298 13 T C 0.016 174.645 174.700 -0.117 0.000 0.929 13 T CA -0.482 61.538 62.100 -0.134 0.000 1.014 13 T CB 0.140 68.950 68.868 -0.097 0.000 0.914 13 T HN 0.078 8.220 8.240 -0.163 0.000 0.509 14 L N 8.758 129.906 121.223 -0.124 0.000 2.530 14 L HA -0.058 4.411 4.340 -0.088 -0.182 0.273 14 L C 0.659 177.497 176.870 -0.055 0.000 1.141 14 L CA 0.129 54.914 54.840 -0.092 0.000 0.905 14 L CB 0.353 42.355 42.059 -0.094 0.000 1.202 14 L HN 0.422 8.569 8.230 -0.139 0.000 0.473 15 I N 1.928 122.479 120.570 -0.032 0.000 2.286 15 I HA -0.064 4.088 4.170 -0.030 0.000 0.245 15 I C -0.612 175.498 176.117 -0.012 0.000 1.104 15 I CA 0.847 62.135 61.300 -0.021 0.000 1.397 15 I CB 0.642 38.637 38.000 -0.009 0.000 1.072 15 I HN -0.259 7.937 8.210 -0.024 0.000 0.417 16 K N -2.313 118.088 120.400 0.002 0.000 2.589 16 K HA 0.055 4.378 4.320 0.005 0.000 0.265 16 K C -2.497 174.120 176.600 0.029 0.000 0.935 16 K CA -0.724 55.571 56.287 0.012 0.000 0.850 16 K CB 2.775 35.284 32.500 0.015 0.000 1.372 16 K HN -0.724 7.531 8.250 0.008 0.000 0.420 17 A N 3.455 126.297 122.820 0.037 0.000 2.316 17 A HA 0.133 4.487 4.320 0.056 0.000 0.284 17 A C -1.402 176.216 177.584 0.057 0.000 1.115 17 A CA -0.088 51.981 52.037 0.054 0.000 0.812 17 A CB 0.931 19.971 19.000 0.066 0.000 1.064 17 A HN 0.680 8.849 8.150 0.033 0.000 0.489 18 I N 0.286 120.893 120.570 0.062 0.000 3.649 18 I HA 0.038 4.237 4.170 0.049 0.000 0.234 18 I C 0.857 177.009 176.117 0.058 0.000 1.053 18 I CA 2.127 63.460 61.300 0.056 0.000 1.538 18 I CB 1.181 39.214 38.000 0.054 0.000 1.445 18 I HN -0.224 8.026 8.210 0.068 0.000 0.464 19 D N -2.041 118.395 120.400 0.061 0.000 2.670 19 D HA 0.190 4.864 4.640 0.057 0.000 0.255 19 D C 0.469 176.816 176.300 0.078 0.000 1.286 19 D CA -1.079 52.957 54.000 0.059 0.000 0.830 19 D CB 0.651 41.477 40.800 0.043 0.000 1.065 19 D HN -0.426 7.981 8.370 0.062 0.000 0.486 20 G N 0.228 109.087 108.800 0.098 0.000 2.579 20 G HA2 -0.394 3.649 3.960 0.139 0.000 0.222 20 G HA3 -0.394 3.656 3.960 0.150 0.000 0.222 20 G C -0.147 174.805 174.900 0.087 0.000 1.201 20 G CA 1.342 46.515 45.100 0.122 0.000 0.710 20 G HN 0.437 8.715 8.290 0.092 0.067 0.516 21 D N 1.642 122.086 120.400 0.073 0.000 2.584 21 D HA 0.007 4.676 4.640 0.049 0.000 0.254 21 D C -0.204 176.142 176.300 0.077 0.000 1.085 21 D CA 1.491 55.527 54.000 0.060 0.000 0.971 21 D CB 1.680 42.509 40.800 0.049 0.000 1.103 21 D HN -0.196 8.121 8.370 0.071 0.097 0.453 22 T N 2.387 116.986 114.554 0.075 0.000 2.754 22 T HA -0.035 4.609 4.350 0.112 -0.226 0.282 22 T C -0.700 174.060 174.700 0.100 0.000 0.923 22 T CA 1.234 63.388 62.100 0.090 0.000 1.164 22 T CB -0.063 68.845 68.868 0.066 0.000 0.873 22 T HN -0.275 8.003 8.240 0.063 0.000 0.537 23 V N 0.991 120.986 119.914 0.136 0.000 2.962 23 V HA 0.539 4.715 4.120 0.092 0.000 0.313 23 V C -2.194 173.999 176.094 0.164 0.000 1.099 23 V CA -3.726 58.645 62.300 0.118 0.000 0.971 23 V CB 3.345 35.216 31.823 0.081 0.000 1.028 23 V HN 0.538 8.836 8.190 0.181 0.000 0.430 24 K N 2.359 122.828 120.400 0.115 0.000 2.218 24 K HA 0.041 4.474 4.320 0.189 0.000 0.276 24 K C -1.754 174.898 176.600 0.088 0.000 1.022 24 K CA -0.929 55.434 56.287 0.127 0.000 0.946 24 K CB 0.888 33.433 32.500 0.075 0.000 1.000 24 K HN -0.131 8.168 8.250 0.081 0.000 0.468 25 L N 4.256 125.553 121.223 0.123 0.000 2.482 25 L HA 0.251 4.536 4.340 -0.092 0.000 0.269 25 L C -1.666 175.213 176.870 0.014 0.000 0.967 25 L CA -0.788 54.033 54.840 -0.032 0.000 0.851 25 L CB 3.849 45.699 42.059 -0.349 0.000 1.242 25 L HN 0.436 8.693 8.230 0.218 0.105 0.404 26 M N 7.132 126.708 119.600 -0.040 0.000 2.538 26 M HA -0.069 4.492 4.480 0.011 -0.073 0.327 26 M C -2.080 174.197 176.300 -0.039 0.000 1.545 26 M CA 0.181 55.467 55.300 -0.024 0.000 1.380 26 M CB -0.167 32.405 32.600 -0.048 0.000 1.657 26 M HN 0.450 8.570 8.290 -0.071 0.127 0.459 27 Y N 7.399 127.624 120.300 -0.125 0.000 2.477 27 Y HA 0.009 4.436 4.550 -0.205 0.000 0.349 27 Y C -0.065 175.760 175.900 -0.126 0.000 0.977 27 Y CA -0.682 57.321 58.100 -0.162 0.000 1.214 27 Y CB 0.435 38.794 38.460 -0.169 0.000 1.124 27 Y HN -0.184 8.164 8.280 0.137 0.014 0.521 28 K N 9.557 129.802 120.400 -0.259 0.000 3.177 28 K HA -0.399 3.813 4.320 -0.181 0.000 0.266 28 K C -0.545 176.039 176.600 -0.026 0.000 0.937 28 K CA 1.470 57.667 56.287 -0.149 0.000 0.702 28 K CB -1.871 30.549 32.500 -0.133 0.000 1.365 28 K HN 0.756 8.755 8.250 -0.417 0.000 0.466 29 G N -3.997 104.782 108.800 -0.034 0.000 2.234 29 G HA2 -0.421 3.521 3.960 -0.029 0.000 0.260 29 G HA3 -0.421 3.527 3.960 -0.018 0.000 0.260 29 G C -0.531 174.365 174.900 -0.007 0.000 0.987 29 G CA 0.142 45.230 45.100 -0.020 0.000 0.625 29 G HN 0.300 8.552 8.290 -0.061 0.001 0.532 30 Q N 2.096 121.908 119.800 0.021 0.000 2.456 30 Q HA 0.460 4.781 4.340 -0.032 0.000 0.252 30 Q C -2.416 173.585 176.000 0.003 0.000 1.042 30 Q CA -3.230 52.566 55.803 -0.013 0.000 0.766 30 Q CB 1.117 29.823 28.738 -0.053 0.000 1.196 30 Q HN 0.233 8.306 8.270 0.062 0.234 0.504 31 P HA 0.185 4.878 4.420 0.067 -0.233 0.269 31 P C -0.975 176.342 177.300 0.028 0.000 1.209 31 P CA 0.129 63.249 63.100 0.033 0.000 0.776 31 P CB 0.740 32.453 31.700 0.022 0.000 0.876 32 M N 1.101 120.789 119.600 0.146 0.000 2.421 32 M HA 0.317 4.909 4.480 0.068 -0.071 0.287 32 M C -0.572 175.927 176.300 0.332 0.000 1.183 32 M CA -0.786 54.601 55.300 0.145 0.000 0.916 32 M CB 5.231 37.794 32.600 -0.060 0.000 1.701 32 M HN 1.047 9.335 8.290 0.223 0.136 0.470 33 T N 2.032 116.699 114.554 0.189 0.000 2.868 33 T HA 0.436 5.192 4.350 0.360 -0.189 0.292 33 T C -0.367 174.447 174.700 0.190 0.000 1.028 33 T CA -0.062 62.193 62.100 0.258 0.000 1.059 33 T CB 0.865 69.822 68.868 0.147 0.000 0.991 33 T HN 0.290 8.611 8.240 0.135 0.000 0.531 34 F N 0.306 120.336 119.950 0.133 0.000 2.591 34 F HA 0.161 5.037 4.527 0.271 -0.187 0.309 34 F C -1.963 173.898 175.800 0.100 0.000 1.098 34 F CA -0.887 57.213 58.000 0.166 0.000 0.937 34 F CB 4.546 43.622 39.000 0.128 0.000 1.250 34 F HN 0.840 9.289 8.300 0.426 0.107 0.447 35 R N 2.954 123.590 120.500 0.228 0.000 2.287 35 R HA 0.371 4.918 4.340 0.112 -0.139 0.316 35 R C -1.052 175.310 176.300 0.103 0.000 1.050 35 R CA -1.897 54.276 56.100 0.123 0.000 0.983 35 R CB 0.958 31.291 30.300 0.055 0.000 1.140 35 R HN 0.624 8.978 8.270 0.227 0.052 0.528 36 L N 4.063 125.319 121.223 0.056 0.000 2.453 36 L HA -0.234 4.185 4.340 -0.085 -0.130 0.283 36 L C 0.356 177.190 176.870 -0.060 0.000 1.284 36 L CA 1.855 56.658 54.840 -0.061 0.000 0.822 36 L CB 0.003 41.986 42.059 -0.128 0.000 1.081 36 L HN 0.534 8.804 8.230 0.066 0.000 0.562 37 L N -2.997 118.136 121.223 -0.150 0.000 2.624 37 L HA 0.171 4.511 4.340 0.001 0.000 0.222 37 L C 0.544 177.398 176.870 -0.027 0.000 1.046 37 L CA 0.429 55.245 54.840 -0.039 0.000 0.872 37 L CB 0.428 42.518 42.059 0.052 0.000 1.190 37 L HN 0.343 8.355 8.230 -0.363 0.000 0.487 38 L N 1.643 122.809 121.223 -0.093 0.000 2.774 38 L HA -0.194 4.170 4.340 0.040 0.000 0.284 38 L C -1.137 175.743 176.870 0.016 0.000 1.149 38 L CA 0.872 55.707 54.840 -0.007 0.000 1.069 38 L CB -1.005 41.052 42.059 -0.003 0.000 1.407 38 L HN -0.234 7.826 8.230 -0.283 0.000 0.460 39 V N 8.006 127.948 119.914 0.046 0.000 2.311 39 V HA 0.072 4.226 4.120 0.056 0.000 0.275 39 V C -1.165 174.994 176.094 0.109 0.000 1.022 39 V CA -1.183 61.156 62.300 0.066 0.000 0.830 39 V CB 0.561 32.419 31.823 0.059 0.000 1.012 39 V HN -0.213 8.007 8.190 0.050 0.000 0.452 40 D N 7.132 127.596 120.400 0.108 0.000 2.712 40 D HA 0.278 4.964 4.640 0.175 0.059 0.252 40 D C -1.648 174.705 176.300 0.087 0.000 1.123 40 D CA -1.514 52.565 54.000 0.132 0.000 1.109 40 D CB 3.177 44.063 40.800 0.143 0.000 1.313 40 D HN 0.067 8.491 8.370 0.089 0.000 0.629 41 T N -1.041 113.556 114.554 0.073 0.000 2.903 41 T HA 0.501 4.879 4.350 0.046 0.000 0.299 41 T C -2.216 172.511 174.700 0.045 0.000 1.093 41 T CA -2.357 59.771 62.100 0.046 0.000 1.002 41 T CB 1.779 70.661 68.868 0.024 0.000 1.127 41 T HN -0.375 7.914 8.240 0.082 0.000 0.488 42 P HA -0.049 4.613 4.420 0.051 -0.212 0.276 42 P C -0.698 176.615 177.300 0.022 0.000 1.264 42 P CA 0.231 63.350 63.100 0.033 0.000 0.769 42 P CB -0.102 31.606 31.700 0.013 0.000 0.840 43 E N -2.148 118.068 120.200 0.027 0.000 4.153 43 E HA -0.347 4.015 4.350 0.020 0.000 0.376 43 E C -0.892 175.715 176.600 0.013 0.000 0.598 43 E CA 1.659 58.069 56.400 0.018 0.000 1.343 43 E CB -1.546 28.160 29.700 0.011 0.000 1.793 43 E HN 0.262 8.785 8.360 0.037 -0.141 0.392 44 T N 0.478 115.040 114.554 0.012 0.000 2.870 44 T HA 0.249 4.596 4.350 -0.005 0.000 0.277 44 T C -0.234 174.466 174.700 0.001 0.000 1.000 44 T CA -1.431 60.669 62.100 -0.001 0.000 0.982 44 T CB 1.381 70.243 68.868 -0.010 0.000 1.249 44 T HN -0.646 7.505 8.240 0.019 0.100 0.589 45 K N 0.064 120.441 120.400 -0.038 0.000 3.017 45 K HA -0.205 4.111 4.320 -0.007 0.000 0.359 45 K C -0.470 176.115 176.600 -0.025 0.000 1.033 45 K CA 1.250 57.492 56.287 -0.075 0.000 1.190 45 K CB 0.048 32.410 32.500 -0.230 0.000 1.083 45 K HN 0.098 8.316 8.250 -0.053 0.000 0.470 46 H N -3.368 115.718 119.070 0.027 0.000 2.418 46 H HA 0.377 4.953 4.556 0.033 0.000 0.238 46 H C -2.304 173.040 175.328 0.028 0.000 1.403 46 H CA -3.222 52.845 56.048 0.031 0.000 1.419 46 H CB -0.389 29.397 29.762 0.039 0.000 1.463 46 H HN 0.151 7.951 8.280 -0.800 0.000 0.515 47 P HA 0.111 4.543 4.420 0.020 0.000 0.187 47 P C -0.931 176.398 177.300 0.050 0.000 1.106 47 P CA -0.359 62.755 63.100 0.023 0.000 0.793 47 P CB 1.827 33.518 31.700 -0.014 0.000 0.787 48 K N -0.635 119.785 120.400 0.033 0.000 2.621 48 K HA 0.128 4.473 4.320 0.041 0.000 0.233 48 K C -1.781 174.836 176.600 0.029 0.000 0.972 48 K CA -0.371 55.936 56.287 0.032 0.000 0.988 48 K CB 0.823 33.336 32.500 0.020 0.000 1.187 48 K HN -0.084 8.178 8.250 0.021 0.000 0.471 49 K N 2.480 122.904 120.400 0.040 0.000 3.087 49 K HA -0.000 4.335 4.320 0.026 0.000 0.164 49 K C -0.319 176.316 176.600 0.058 0.000 1.484 49 K CA 0.434 56.743 56.287 0.036 0.000 0.668 49 K CB -0.092 32.423 32.500 0.025 0.000 1.172 49 K HN 0.214 8.494 8.250 0.050 0.000 0.410 50 G N -1.229 107.607 108.800 0.061 0.000 2.550 50 G HA2 -0.271 3.736 3.960 0.078 0.000 0.222 50 G HA3 -0.271 3.727 3.960 0.063 0.000 0.222 50 G C 0.093 175.067 174.900 0.123 0.000 1.113 50 G CA 1.622 46.769 45.100 0.077 0.000 0.748 50 G HN 0.274 8.594 8.290 0.050 0.000 0.585 51 V N 0.364 120.341 119.914 0.104 0.000 2.174 51 V HA 0.040 4.341 4.120 0.303 0.000 0.259 51 V C -0.100 176.004 176.094 0.016 0.000 1.261 51 V CA -2.389 59.987 62.300 0.126 0.000 1.137 51 V CB -1.843 30.000 31.823 0.033 0.000 1.290 51 V HN -0.577 7.615 8.190 0.063 0.036 0.486 52 E N 5.647 125.977 120.200 0.217 0.000 2.442 52 E HA -0.206 4.167 4.350 0.039 0.000 0.260 52 E C -0.049 176.368 176.600 -0.305 0.000 1.148 52 E CA 0.345 56.806 56.400 0.101 0.000 0.976 52 E CB 1.360 31.244 29.700 0.307 0.000 0.967 52 E HN -0.642 7.987 8.360 0.448 0.000 0.454 53 K N 2.800 123.105 120.400 -0.158 0.000 2.167 53 K HA -0.121 3.973 4.320 -0.376 0.000 0.275 53 K C -1.238 175.281 176.600 -0.134 0.000 1.103 53 K CA 1.029 57.179 56.287 -0.229 0.000 0.963 53 K CB -1.078 31.366 32.500 -0.095 0.000 1.243 53 K HN 0.386 8.614 8.250 -0.036 0.000 0.407 54 Y N 1.626 121.923 120.300 -0.004 0.000 2.619 54 Y HA 0.293 4.836 4.550 -0.011 0.000 0.273 54 Y C -0.672 175.229 175.900 0.002 0.000 1.175 54 Y CA -1.431 56.663 58.100 -0.010 0.000 1.157 54 Y CB 1.328 39.771 38.460 -0.028 0.000 1.329 54 Y HN -0.367 7.248 8.280 -1.109 0.000 0.503 55 G N 0.324 109.087 108.800 -0.062 0.000 4.240 55 G HA2 -0.295 3.632 3.960 -0.055 0.000 0.254 55 G HA3 -0.295 3.723 3.960 0.096 0.000 0.254 55 G C -2.035 173.027 174.900 0.270 0.000 1.712 55 G CA 0.038 45.181 45.100 0.072 0.000 1.374 55 G HN -0.152 7.654 8.290 -0.807 0.000 0.631 56 P HA 0.119 4.668 4.420 0.216 0.000 0.228 56 P C 0.409 177.872 177.300 0.272 0.000 1.166 56 P CA 0.819 64.078 63.100 0.264 0.000 0.812 56 P CB 0.087 31.908 31.700 0.201 0.000 0.857 57 E N -0.722 119.558 120.200 0.133 0.000 2.253 57 E HA -0.449 3.840 4.350 -0.101 0.000 0.202 57 E C 0.529 177.046 176.600 -0.138 0.000 1.014 57 E CA 3.301 59.518 56.400 -0.305 0.000 0.823 57 E CB -0.776 28.233 29.700 -1.153 0.000 0.736 57 E HN 0.516 9.038 8.360 0.269 0.000 0.478 58 A N -3.629 119.284 122.820 0.154 0.000 1.896 58 A HA 0.031 4.405 4.320 0.091 0.000 0.213 58 A C 1.959 179.640 177.584 0.163 0.000 1.306 58 A CA 2.337 54.494 52.037 0.200 0.000 0.626 58 A CB -0.065 19.161 19.000 0.376 0.000 0.994 58 A HN -0.130 8.274 8.150 0.507 0.050 0.475 59 S N -1.591 114.213 115.700 0.172 0.000 2.439 59 S HA -0.100 4.427 4.470 0.095 0.000 0.224 59 S C 1.284 175.944 174.600 0.100 0.000 1.029 59 S CA 3.409 61.677 58.200 0.114 0.000 0.946 59 S CB 0.322 63.580 63.200 0.096 0.000 0.797 59 S HN 0.211 8.652 8.310 0.219 0.000 0.504 60 A N 1.307 124.206 122.820 0.132 0.000 1.943 60 A HA 0.022 4.382 4.320 0.066 0.000 0.213 60 A C 1.195 178.842 177.584 0.106 0.000 1.181 60 A CA 2.500 54.602 52.037 0.108 0.000 0.653 60 A CB -0.288 18.787 19.000 0.126 0.000 0.833 60 A HN -0.157 8.007 8.150 0.171 0.089 0.451 61 F N -2.205 117.748 119.950 0.006 0.000 2.317 61 F HA 0.043 4.563 4.527 -0.011 0.000 0.290 61 F C 0.986 176.772 175.800 -0.024 0.000 1.075 61 F CA 3.152 61.140 58.000 -0.020 0.000 1.380 61 F CB 1.526 40.492 39.000 -0.055 0.000 1.093 61 F HN 0.585 8.948 8.300 0.278 0.104 0.524 62 T N -0.281 114.397 114.554 0.207 0.000 2.536 62 T HA -0.468 3.982 4.350 0.167 0.000 0.263 62 T C 1.694 176.404 174.700 0.018 0.000 1.115 62 T CA 5.577 67.747 62.100 0.116 0.000 1.180 62 T CB -0.129 68.787 68.868 0.080 0.000 0.864 62 T HN -0.524 7.846 8.240 0.216 0.000 0.419 63 K N -2.028 118.368 120.400 -0.007 0.000 2.365 63 K HA -0.172 4.121 4.320 -0.045 0.000 0.199 63 K C 1.819 178.365 176.600 -0.091 0.000 1.045 63 K CA 2.400 58.662 56.287 -0.042 0.000 0.962 63 K CB -0.801 31.685 32.500 -0.023 0.000 0.759 63 K HN 0.309 8.569 8.250 0.018 0.000 0.469 64 K N 0.326 120.640 120.400 -0.145 0.000 2.009 64 K HA -0.288 3.936 4.320 -0.160 0.000 0.210 64 K C 2.274 178.710 176.600 -0.273 0.000 1.049 64 K CA 3.534 59.681 56.287 -0.233 0.000 0.929 64 K CB -0.593 31.690 32.500 -0.362 0.000 0.714 64 K HN -0.518 7.522 8.250 -0.117 0.140 0.440 65 M N -1.638 117.746 119.600 -0.361 0.000 2.267 65 M HA -0.320 3.992 4.480 -0.280 0.000 0.263 65 M C 2.036 178.265 176.300 -0.118 0.000 1.063 65 M CA 3.499 58.649 55.300 -0.250 0.000 1.090 65 M CB 0.133 32.639 32.600 -0.157 0.000 1.392 65 M HN -0.368 7.658 8.290 -0.439 0.000 0.422 66 V N -2.734 117.120 119.914 -0.101 0.000 2.548 66 V HA -0.407 3.676 4.120 -0.062 0.000 0.249 66 V C 0.891 176.940 176.094 -0.074 0.000 1.055 66 V CA 4.182 66.437 62.300 -0.076 0.000 1.065 66 V CB -0.287 31.490 31.823 -0.077 0.000 0.681 66 V HN -0.502 7.482 8.190 -0.114 0.138 0.462 67 E N -2.777 117.372 120.200 -0.084 0.000 2.442 67 E HA -0.127 4.186 4.350 -0.060 0.000 0.195 67 E C 0.883 177.441 176.600 -0.070 0.000 1.030 67 E CA 1.323 57.680 56.400 -0.071 0.000 0.869 67 E CB 0.223 29.881 29.700 -0.070 0.000 0.857 67 E HN -0.674 7.489 8.360 -0.103 0.135 0.505 68 N N -2.216 116.434 118.700 -0.084 0.000 2.415 68 N HA 0.005 4.707 4.740 -0.062 0.000 0.174 68 N C -0.732 174.748 175.510 -0.051 0.000 1.048 68 N CA 0.645 53.651 53.050 -0.073 0.000 0.895 68 N CB 0.944 39.372 38.487 -0.098 0.000 1.036 68 N HN -0.566 7.591 8.380 -0.102 0.162 0.449 69 A N -0.621 122.172 122.820 -0.046 0.000 2.325 69 A HA 0.173 4.479 4.320 -0.022 0.000 0.333 69 A C -1.496 176.073 177.584 -0.026 0.000 1.155 69 A CA -0.864 51.158 52.037 -0.026 0.000 0.814 69 A CB 1.983 20.979 19.000 -0.007 0.000 1.206 69 A HN -0.515 7.600 8.150 -0.057 0.000 0.482 70 K N 0.426 120.814 120.400 -0.020 0.000 2.500 70 K HA 0.044 4.345 4.320 -0.032 0.000 0.206 70 K C -0.653 175.936 176.600 -0.019 0.000 1.034 70 K CA 0.023 56.296 56.287 -0.024 0.000 1.179 70 K CB -0.290 32.196 32.500 -0.022 0.000 0.884 70 K HN 0.403 8.644 8.250 -0.014 0.000 0.493 71 K N -1.799 118.597 120.400 -0.006 0.000 2.740 71 K HA 0.188 4.503 4.320 -0.008 0.000 0.246 71 K C -2.285 174.332 176.600 0.028 0.000 1.021 71 K CA -0.906 55.388 56.287 0.011 0.000 1.021 71 K CB 0.680 33.201 32.500 0.036 0.000 1.233 71 K HN -0.309 7.839 8.250 -0.004 0.099 0.497 72 I N 5.715 126.264 120.570 -0.035 0.000 2.502 72 I HA 0.602 5.030 4.170 -0.049 -0.288 0.276 72 I C -1.356 174.631 176.117 -0.216 0.000 1.057 72 I CA -0.926 60.312 61.300 -0.104 0.000 1.163 72 I CB 1.246 39.164 38.000 -0.135 0.000 1.288 72 I HN 0.326 8.501 8.210 -0.058 0.000 0.479 73 E N 7.205 127.229 120.200 -0.293 0.000 2.166 73 E HA 0.438 4.746 4.350 -0.274 -0.122 0.275 73 E C -0.964 175.131 176.600 -0.841 0.000 0.941 73 E CA -1.719 54.463 56.400 -0.363 0.000 0.784 73 E CB 3.355 33.078 29.700 0.039 0.000 1.115 73 E HN -0.097 8.158 8.360 -0.175 0.000 0.399 74 V N 1.711 121.346 119.914 -0.465 0.000 2.394 74 V HA 0.370 4.190 4.120 -0.500 0.000 0.282 74 V C -0.790 175.315 176.094 0.019 0.000 1.031 74 V CA -2.003 60.091 62.300 -0.344 0.000 0.881 74 V CB 1.328 32.915 31.823 -0.394 0.000 0.982 74 V HN 0.853 8.839 8.190 -0.339 0.000 0.451 75 E N 7.426 127.723 120.200 0.162 0.000 2.773 75 E HA -0.095 4.408 4.350 0.255 0.000 0.302 75 E C -1.335 175.498 176.600 0.389 0.000 1.574 75 E CA -0.507 56.057 56.400 0.274 0.000 1.775 75 E CB -1.437 28.379 29.700 0.193 0.000 1.413 75 E HN 0.472 8.911 8.360 0.132 0.000 0.471 76 F N -0.011 120.056 119.950 0.194 0.000 2.397 76 F HA 0.178 4.891 4.527 0.310 0.000 0.331 76 F C -1.450 174.481 175.800 0.219 0.000 1.090 76 F CA -2.296 55.866 58.000 0.270 0.000 1.065 76 F CB 1.800 41.017 39.000 0.363 0.000 1.184 76 F HN -0.446 8.135 8.300 0.633 0.099 0.499 77 D N 1.020 121.254 120.400 -0.277 0.000 2.329 77 D HA -0.058 4.384 4.640 -0.329 0.000 0.246 77 D C 0.174 175.976 176.300 -0.831 0.000 1.111 77 D CA 0.332 54.080 54.000 -0.419 0.000 0.941 77 D CB 2.199 42.902 40.800 -0.161 0.000 1.169 77 D HN 0.071 8.446 8.370 0.008 0.000 0.441 78 K N 2.421 122.509 120.400 -0.520 0.000 2.577 78 K HA 0.101 4.139 4.320 -0.470 0.000 0.210 78 K C -0.476 176.072 176.600 -0.086 0.000 1.048 78 K CA -0.708 55.376 56.287 -0.339 0.000 1.188 78 K CB -0.054 32.311 32.500 -0.226 0.000 0.910 78 K HN 0.368 8.354 8.250 -0.440 0.000 0.483 79 G N -1.830 106.944 108.800 -0.043 0.000 5.482 79 G HA2 0.098 4.099 3.960 0.069 0.000 0.208 79 G HA3 0.098 4.038 3.960 -0.033 0.000 0.208 79 G C -1.890 173.001 174.900 -0.015 0.000 0.756 79 G CA -0.062 45.044 45.100 0.011 0.000 0.682 79 G HN -0.419 7.752 8.290 -0.116 0.049 0.405 80 Q N 0.435 120.264 119.800 0.048 0.000 2.293 80 Q HA -0.159 4.134 4.340 -0.079 0.000 0.263 80 Q C -0.262 175.467 176.000 -0.451 0.000 1.002 80 Q CA -0.974 54.759 55.803 -0.116 0.000 0.910 80 Q CB 0.594 29.407 28.738 0.124 0.000 1.185 80 Q HN -0.471 7.983 8.270 0.307 0.000 0.401 81 R N 7.133 127.444 120.500 -0.314 0.000 2.606 81 R HA -0.093 4.039 4.340 -0.346 0.000 0.276 81 R C -0.709 175.305 176.300 -0.476 0.000 1.416 81 R CA 0.423 56.318 56.100 -0.342 0.000 1.064 81 R CB -0.417 29.763 30.300 -0.201 0.000 1.117 81 R HN 0.477 8.628 8.270 -0.197 0.000 0.543 82 T N 6.409 120.508 114.554 -0.759 0.000 2.927 82 T HA 0.208 4.174 4.350 -0.639 0.000 0.281 82 T C 0.038 174.440 174.700 -0.496 0.000 0.998 82 T CA -1.129 60.484 62.100 -0.811 0.000 1.019 82 T CB 1.790 69.719 68.868 -1.565 0.000 1.061 82 T HN -0.332 7.392 8.240 -0.861 0.000 0.518 83 D N 1.612 121.790 120.400 -0.370 0.000 2.144 83 D HA -0.026 4.479 4.640 -0.225 0.000 0.207 83 D C 0.581 176.730 176.300 -0.252 0.000 0.970 83 D CA 2.307 56.158 54.000 -0.247 0.000 0.853 83 D CB 0.647 41.347 40.800 -0.167 0.000 1.007 83 D HN 0.243 8.392 8.370 -0.370 0.000 0.469 84 K N -3.754 116.495 120.400 -0.251 0.000 2.642 84 K HA 0.165 4.286 4.320 -0.333 0.000 0.214 84 K C -0.760 175.615 176.600 -0.374 0.000 1.451 84 K CA 0.601 56.730 56.287 -0.264 0.000 0.917 84 K CB 1.909 34.354 32.500 -0.092 0.000 1.779 84 K HN -0.429 7.683 8.250 -0.230 0.000 0.447 85 Y N -4.793 115.540 120.300 0.055 0.000 3.154 85 Y HA 0.074 4.932 4.550 0.513 0.000 0.278 85 Y C -1.336 174.640 175.900 0.126 0.000 1.049 85 Y CA -0.355 57.864 58.100 0.197 0.000 1.287 85 Y CB 1.719 40.243 38.460 0.108 0.000 1.298 85 Y HN -0.209 8.102 8.280 0.052 0.000 0.620 86 G N -1.682 107.219 108.800 0.167 0.000 3.581 86 G HA2 0.019 4.224 3.960 0.093 0.000 0.248 86 G HA3 0.019 4.030 3.960 0.084 0.000 0.248 86 G C -1.103 173.803 174.900 0.010 0.000 1.037 86 G CA 0.371 45.524 45.100 0.088 0.000 0.902 86 G HN -0.267 8.057 8.290 0.058 0.000 0.512 87 R N -1.102 119.342 120.500 -0.092 0.000 3.130 87 R HA 0.249 4.572 4.340 -0.029 0.000 0.348 87 R C -1.007 175.163 176.300 -0.216 0.000 1.241 87 R CA -3.520 52.505 56.100 -0.125 0.000 1.141 87 R CB -1.150 29.064 30.300 -0.144 0.000 1.453 87 R HN -0.321 7.861 8.270 -0.146 0.000 0.590 88 W N 0.452 121.570 121.300 -0.303 0.000 2.376 88 W HA 0.102 4.721 4.660 -0.069 0.000 0.322 88 W C -0.302 176.326 176.519 0.182 0.000 1.160 88 W CA -0.277 56.939 57.345 -0.215 0.000 1.218 88 W CB 1.580 30.533 29.460 -0.845 0.000 1.205 88 W HN -0.538 7.490 8.180 -0.132 0.073 0.559 89 L N 0.045 121.586 121.223 0.529 0.000 2.453 89 L HA 0.238 4.979 4.340 0.316 -0.211 0.261 89 L C -0.740 176.521 176.870 0.651 0.000 1.179 89 L CA -1.500 53.611 54.840 0.452 0.000 0.813 89 L CB 0.611 42.855 42.059 0.309 0.000 1.110 89 L HN 0.062 8.725 8.230 0.481 -0.144 0.466 90 A N 0.512 123.564 122.820 0.387 0.000 2.517 90 A HA 0.049 4.696 4.320 0.545 0.000 0.296 90 A C -2.569 175.069 177.584 0.090 0.000 0.983 90 A CA 0.320 52.569 52.037 0.353 0.000 0.634 90 A CB 1.564 20.662 19.000 0.162 0.000 1.341 90 A HN -0.219 8.039 8.150 0.180 0.000 0.438 91 Y N -1.641 118.691 120.300 0.054 0.000 2.473 91 Y HA 0.175 4.767 4.550 0.070 0.000 0.345 91 Y C -1.631 174.225 175.900 -0.072 0.000 0.932 91 Y CA -1.520 56.614 58.100 0.057 0.000 1.124 91 Y CB -0.514 38.039 38.460 0.155 0.000 1.162 91 Y HN 0.251 8.807 8.280 0.334 -0.075 0.629 92 I N -0.302 120.211 120.570 -0.095 0.000 2.996 92 I HA -0.300 3.594 4.170 -0.459 0.000 0.310 92 I C -1.321 174.739 176.117 -0.095 0.000 1.225 92 I CA 1.260 62.413 61.300 -0.244 0.000 1.442 92 I CB -1.095 36.793 38.000 -0.187 0.000 1.334 92 I HN -0.380 7.773 8.210 -0.095 0.000 0.550 93 Y N 3.248 123.559 120.300 0.018 0.000 2.504 93 Y HA 0.431 5.047 4.550 0.047 -0.037 0.344 93 Y C -2.624 173.279 175.900 0.005 0.000 1.023 93 Y CA -2.760 55.359 58.100 0.032 0.000 1.020 93 Y CB 2.329 40.818 38.460 0.048 0.000 1.282 93 Y HN -0.394 7.467 8.280 -0.698 0.000 0.454 94 A N 0.461 123.419 122.820 0.229 0.000 2.287 94 A HA 0.601 5.212 4.320 0.119 -0.219 0.317 94 A C -0.606 177.047 177.584 0.115 0.000 1.220 94 A CA -2.247 49.867 52.037 0.129 0.000 0.835 94 A CB 1.900 20.924 19.000 0.040 0.000 1.180 94 A HN 0.198 8.481 8.150 0.221 0.000 0.500 95 D N 3.416 123.873 120.400 0.095 0.000 2.981 95 D HA -0.416 4.247 4.640 0.038 0.000 0.223 95 D C 0.424 176.736 176.300 0.019 0.000 1.151 95 D CA 1.676 55.704 54.000 0.047 0.000 0.827 95 D CB -0.295 40.521 40.800 0.027 0.000 1.101 95 D HN 0.338 8.771 8.370 0.105 0.000 0.426 96 G N -5.075 103.732 108.800 0.012 0.000 2.383 96 G HA2 -0.477 3.248 3.960 -0.391 0.000 0.229 96 G HA3 -0.477 3.396 3.960 -0.144 0.000 0.229 96 G C -1.066 173.710 174.900 -0.207 0.000 1.089 96 G CA 0.240 45.227 45.100 -0.188 0.000 0.640 96 G HN 0.223 8.570 8.290 0.137 0.025 0.510 97 K N 2.379 122.766 120.400 -0.022 0.000 2.234 97 K HA 0.129 4.436 4.320 -0.021 0.000 0.282 97 K C -1.089 175.601 176.600 0.150 0.000 1.039 97 K CA -1.066 55.240 56.287 0.031 0.000 0.928 97 K CB 0.698 33.230 32.500 0.054 0.000 1.039 97 K HN -0.521 7.640 8.250 0.017 0.099 0.470 98 M N 4.301 124.001 119.600 0.166 0.000 2.241 98 M HA -0.085 4.704 4.480 0.342 -0.103 0.335 98 M C 1.292 177.697 176.300 0.175 0.000 1.122 98 M CA 0.260 55.707 55.300 0.246 0.000 1.164 98 M CB 1.629 34.387 32.600 0.264 0.000 1.459 98 M HN 0.482 8.830 8.290 0.096 0.000 0.461 99 V N 0.298 120.322 119.914 0.182 0.000 2.324 99 V HA -0.445 3.912 4.120 0.394 0.000 0.250 99 V C 1.862 177.955 176.094 -0.003 0.000 1.060 99 V CA 3.430 65.850 62.300 0.201 0.000 1.042 99 V CB -0.039 31.898 31.823 0.189 0.000 0.650 99 V HN -0.127 8.170 8.190 0.177 0.000 0.450 100 N N -0.307 118.387 118.700 -0.011 0.000 2.244 100 N HA -0.252 4.381 4.740 -0.179 0.000 0.183 100 N C 1.406 176.870 175.510 -0.077 0.000 1.016 100 N CA 3.484 56.486 53.050 -0.080 0.000 0.866 100 N CB -0.795 37.681 38.487 -0.018 0.000 0.980 100 N HN 0.198 8.602 8.380 0.047 0.004 0.430 101 E N -2.550 117.645 120.200 -0.009 0.000 2.478 101 E HA -0.152 4.189 4.350 -0.016 0.000 0.198 101 E C -0.026 176.544 176.600 -0.050 0.000 1.046 101 E CA 1.305 57.700 56.400 -0.009 0.000 0.870 101 E CB -0.413 29.307 29.700 0.033 0.000 0.818 101 E HN -0.101 8.156 8.360 0.042 0.128 0.527 102 A N 0.227 122.981 122.820 -0.110 0.000 1.844 102 A HA -0.236 4.070 4.320 -0.024 0.000 0.214 102 A C 1.245 178.697 177.584 -0.222 0.000 1.217 102 A CA 2.732 54.654 52.037 -0.191 0.000 0.644 102 A CB 0.184 18.798 19.000 -0.643 0.000 0.850 102 A HN -0.454 7.422 8.150 -0.111 0.207 0.456 103 L N -9.944 111.069 121.223 -0.349 0.000 2.858 103 L HA 0.476 4.835 4.340 -0.144 -0.105 0.251 103 L C 1.506 178.280 176.870 -0.161 0.000 1.149 103 L CA 0.222 54.928 54.840 -0.224 0.000 0.955 103 L CB 0.842 42.752 42.059 -0.249 0.000 1.289 103 L HN -0.499 7.706 8.230 -0.526 -0.290 0.542 104 V N 0.702 120.512 119.914 -0.174 0.000 3.444 104 V HA -0.303 3.832 4.120 -0.081 -0.063 0.271 104 V C 0.923 176.989 176.094 -0.047 0.000 1.188 104 V CA 2.585 64.825 62.300 -0.100 0.000 1.168 104 V CB -1.113 30.650 31.823 -0.099 0.000 0.810 104 V HN -0.664 7.391 8.190 -0.225 0.000 0.500 105 R N -1.822 118.648 120.500 -0.049 0.000 2.100 105 R HA -0.094 4.239 4.340 -0.012 0.000 0.220 105 R C 1.106 177.397 176.300 -0.015 0.000 1.091 105 R CA 1.727 57.813 56.100 -0.023 0.000 0.986 105 R CB -0.814 29.473 30.300 -0.023 0.000 0.888 105 R HN 0.062 8.197 8.270 -0.073 0.091 0.444 106 Q N -1.136 118.651 119.800 -0.022 0.000 2.352 106 Q HA 0.104 4.440 4.340 -0.005 0.000 0.212 106 Q C 0.623 176.619 176.000 -0.006 0.000 0.888 106 Q CA -0.178 55.619 55.803 -0.011 0.000 0.934 106 Q CB 0.879 29.610 28.738 -0.012 0.000 1.093 106 Q HN -0.565 7.683 8.270 -0.036 0.000 0.523 107 G N -0.411 108.383 108.800 -0.010 0.000 2.192 107 G HA2 -0.234 3.734 3.960 0.013 0.000 0.152 107 G HA3 -0.234 3.731 3.960 0.009 0.000 0.152 107 G C -1.797 173.107 174.900 0.007 0.000 1.057 107 G CA -0.377 44.726 45.100 0.005 0.000 0.748 107 G HN -0.576 7.700 8.290 -0.023 0.000 0.488 108 L N -2.447 118.762 121.223 -0.022 0.000 3.290 108 L HA -0.413 3.851 4.340 -0.112 0.009 0.575 108 L C -1.021 175.848 176.870 -0.001 0.000 1.005 108 L CA 0.243 55.062 54.840 -0.035 0.000 1.235 108 L CB -0.152 41.930 42.059 0.038 0.000 1.196 108 L HN 0.222 8.339 8.230 -0.044 0.087 0.640 109 A N 2.970 125.774 122.820 -0.026 0.000 2.515 109 A HA -0.184 4.141 4.320 0.009 0.000 0.263 109 A C -0.815 176.786 177.584 0.029 0.000 1.096 109 A CA 0.754 52.792 52.037 0.002 0.000 0.769 109 A CB -0.023 18.976 19.000 -0.002 0.000 1.040 109 A HN 0.133 8.244 8.150 -0.065 0.000 0.505 110 K N 0.000 120.423 120.400 0.039 0.000 2.780 110 K HA 0.000 4.361 4.320 0.068 0.000 0.191 110 K CA 0.000 56.318 56.287 0.051 0.000 0.838 110 K CB 0.000 32.529 32.500 0.048 0.000 1.064 110 K HN 0.000 8.269 8.250 0.031 0.000 0.543