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 1a5j_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIPDLVKGPW TKEEDQKVIE LVKKYGTKQW TLIAKHLKGR LGKQCRERWH DATA SEQUENCE NHLNPEVKKS SWTEEEDRII FEAHKVLGNR WAEIAKLLPG RTDNAVKNHW DATA SEQUENCE NSTIKRKVDT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.966 3.960 0.011 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.106 45.100 0.010 0.000 0.502 2 I N 0.848 121.427 120.570 0.014 0.000 6.907 2 I HA -0.146 4.036 4.170 0.020 0.000 0.126 2 I C -2.344 173.784 176.117 0.018 0.000 1.831 2 I CA -0.865 60.445 61.300 0.017 0.000 2.040 2 I CB -1.402 36.607 38.000 0.016 0.000 3.562 2 I HN 0.105 8.323 8.210 0.015 0.000 0.170 3 P HA 0.177 4.607 4.420 0.016 0.000 0.318 3 P C -1.418 175.897 177.300 0.024 0.000 1.309 3 P CA -0.960 62.152 63.100 0.019 0.000 0.736 3 P CB 0.831 32.541 31.700 0.017 0.000 1.440 4 D N -1.851 118.563 120.400 0.024 0.000 2.363 4 D HA -0.243 4.415 4.640 0.031 0.000 0.240 4 D C 0.321 176.646 176.300 0.042 0.000 1.236 4 D CA 0.988 55.006 54.000 0.030 0.000 0.927 4 D CB 0.575 41.389 40.800 0.024 0.000 1.150 4 D HN -0.114 8.268 8.370 0.019 0.000 0.458 5 L N -6.014 115.244 121.223 0.058 0.000 4.759 5 L HA -0.328 4.082 4.340 0.116 0.000 0.419 5 L C -0.403 176.526 176.870 0.099 0.000 1.093 5 L CA 0.669 55.563 54.840 0.090 0.000 1.037 5 L CB -2.337 39.764 42.059 0.072 0.000 2.095 5 L HN 0.161 8.425 8.230 0.057 0.000 0.739 6 V N -0.864 119.091 119.914 0.069 0.000 2.992 6 V HA -0.209 3.950 4.120 0.064 0.000 0.250 6 V C 1.284 177.408 176.094 0.051 0.000 1.090 6 V CA 2.481 64.815 62.300 0.057 0.000 1.101 6 V CB 0.181 32.028 31.823 0.039 0.000 0.743 6 V HN -0.333 7.847 8.190 0.057 0.044 0.468 7 K N 0.443 120.874 120.400 0.052 0.000 2.630 7 K HA 0.001 4.337 4.320 0.026 0.000 0.204 7 K C -0.492 176.132 176.600 0.041 0.000 1.024 7 K CA -0.357 55.953 56.287 0.039 0.000 1.157 7 K CB -0.657 31.865 32.500 0.036 0.000 0.899 7 K HN -0.030 8.254 8.250 0.058 0.000 0.501 8 G N -1.379 107.457 108.800 0.060 0.000 3.705 8 G HA2 -0.031 3.907 3.960 -0.036 0.000 0.237 8 G HA3 -0.031 3.956 3.960 0.045 0.000 0.237 8 G C -3.145 171.834 174.900 0.132 0.000 3.926 8 G CA -0.288 44.835 45.100 0.037 0.000 0.492 8 G HN -0.720 7.483 8.290 0.076 0.134 0.257 9 P HA 0.206 4.870 4.420 0.280 -0.076 0.281 9 P C -0.628 176.780 177.300 0.180 0.000 1.286 9 P CA -0.981 62.228 63.100 0.181 0.000 0.772 9 P CB 0.531 32.292 31.700 0.102 0.000 0.862 10 W N 6.001 127.310 121.300 0.015 0.000 2.030 10 W HA 0.129 4.910 4.660 0.017 -0.111 0.360 10 W C 0.388 176.918 176.519 0.018 0.000 1.370 10 W CA -1.218 56.138 57.345 0.018 0.000 1.433 10 W CB 0.674 30.148 29.460 0.023 0.000 1.204 10 W HN 0.301 8.908 8.180 0.712 0.000 0.649 11 T N -4.592 110.113 114.554 0.251 0.000 2.612 11 T HA 0.274 4.709 4.350 0.142 0.000 0.296 11 T C -0.054 174.731 174.700 0.141 0.000 1.148 11 T CA -1.805 60.384 62.100 0.149 0.000 1.077 11 T CB 1.714 70.632 68.868 0.083 0.000 1.591 11 T HN 0.649 9.376 8.240 0.281 -0.318 0.479 12 K N -0.150 120.305 120.400 0.093 0.000 2.147 12 K HA -0.347 4.028 4.320 0.092 0.000 0.205 12 K C 1.458 178.108 176.600 0.083 0.000 1.049 12 K CA 3.098 59.434 56.287 0.082 0.000 0.936 12 K CB -0.198 32.335 32.500 0.056 0.000 0.722 12 K HN 0.248 8.542 8.250 0.074 0.000 0.446 13 E N -1.166 119.075 120.200 0.070 0.000 2.002 13 E HA -0.334 4.042 4.350 0.043 0.000 0.205 13 E C 2.734 179.383 176.600 0.081 0.000 1.020 13 E CA 3.355 59.786 56.400 0.053 0.000 0.856 13 E CB -0.394 29.318 29.700 0.019 0.000 0.788 13 E HN -0.571 7.812 8.360 0.062 0.014 0.477 14 E N -0.786 119.480 120.200 0.110 0.000 2.130 14 E HA -0.328 4.096 4.350 0.123 0.000 0.196 14 E C 2.447 179.188 176.600 0.235 0.000 0.998 14 E CA 3.073 59.591 56.400 0.198 0.000 0.806 14 E CB -0.497 29.414 29.700 0.352 0.000 0.738 14 E HN 0.231 8.643 8.360 0.087 0.000 0.459 15 D N -1.514 119.013 120.400 0.213 0.000 2.218 15 D HA -0.237 4.498 4.640 0.159 0.000 0.204 15 D C 2.332 178.699 176.300 0.112 0.000 0.976 15 D CA 3.183 57.277 54.000 0.156 0.000 0.853 15 D CB -0.017 40.864 40.800 0.135 0.000 0.939 15 D HN -0.354 8.140 8.370 0.212 0.003 0.481 16 Q N -1.305 118.554 119.800 0.098 0.000 2.226 16 Q HA -0.256 4.133 4.340 0.081 0.000 0.204 16 Q C 2.056 178.091 176.000 0.059 0.000 0.975 16 Q CA 2.710 58.557 55.803 0.075 0.000 0.866 16 Q CB -0.557 28.216 28.738 0.057 0.000 0.915 16 Q HN 0.414 8.490 8.270 0.101 0.255 0.440 17 K N -0.092 120.343 120.400 0.059 0.000 2.031 17 K HA -0.265 4.066 4.320 0.017 0.000 0.205 17 K C 1.935 178.503 176.600 -0.054 0.000 1.049 17 K CA 3.001 59.305 56.287 0.028 0.000 0.939 17 K CB -0.077 32.468 32.500 0.075 0.000 0.717 17 K HN -0.523 7.636 8.250 0.087 0.143 0.438 18 V N -0.082 119.801 119.914 -0.051 0.000 2.380 18 V HA -0.405 3.501 4.120 -0.357 0.000 0.251 18 V C 2.097 178.053 176.094 -0.230 0.000 1.063 18 V CA 4.331 66.515 62.300 -0.193 0.000 1.055 18 V CB -0.458 31.305 31.823 -0.101 0.000 0.657 18 V HN -0.597 7.612 8.190 0.032 0.000 0.455 19 I N -1.687 118.876 120.570 -0.011 0.000 2.394 19 I HA -0.380 3.946 4.170 0.260 0.000 0.251 19 I C 2.182 178.340 176.117 0.069 0.000 1.136 19 I CA 2.194 63.617 61.300 0.206 0.000 1.425 19 I CB -0.693 37.517 38.000 0.350 0.000 1.079 19 I HN -0.459 7.685 8.210 0.047 0.094 0.425 20 E N 0.134 120.324 120.200 -0.016 0.000 2.285 20 E HA -0.194 4.172 4.350 0.027 0.000 0.194 20 E C 2.609 179.127 176.600 -0.135 0.000 0.997 20 E CA 2.649 59.030 56.400 -0.031 0.000 0.845 20 E CB -0.213 29.481 29.700 -0.010 0.000 0.782 20 E HN -0.562 7.649 8.360 -0.020 0.137 0.491 21 L N -0.547 120.489 121.223 -0.311 0.000 2.168 21 L HA -0.191 3.911 4.340 -0.397 0.000 0.203 21 L C 1.986 178.428 176.870 -0.713 0.000 1.078 21 L CA 3.066 57.552 54.840 -0.590 0.000 0.780 21 L CB 0.608 42.138 42.059 -0.882 0.000 0.939 21 L HN 0.038 7.919 8.230 -0.316 0.159 0.451 22 V N -0.366 119.096 119.914 -0.753 0.000 2.469 22 V HA -0.559 3.030 4.120 -0.885 0.000 0.251 22 V C 1.628 177.335 176.094 -0.646 0.000 1.064 22 V CA 4.997 66.722 62.300 -0.959 0.000 1.066 22 V CB -0.491 30.343 31.823 -1.648 0.000 0.667 22 V HN 0.715 8.373 8.190 -0.686 0.120 0.461 23 K N -1.297 118.912 120.400 -0.319 0.000 2.076 23 K HA -0.169 4.173 4.320 0.037 0.000 0.204 23 K C 1.398 177.997 176.600 -0.000 0.000 1.051 23 K CA 2.415 58.695 56.287 -0.012 0.000 0.949 23 K CB -0.673 31.932 32.500 0.175 0.000 0.726 23 K HN -0.415 7.665 8.250 -0.268 0.009 0.443 24 K N -1.868 118.533 120.400 0.002 0.000 2.365 24 K HA -0.208 4.150 4.320 0.064 0.000 0.199 24 K C 1.080 177.804 176.600 0.205 0.000 1.045 24 K CA 1.962 58.306 56.287 0.095 0.000 0.962 24 K CB 0.376 32.938 32.500 0.104 0.000 0.759 24 K HN -0.740 7.388 8.250 -0.067 0.081 0.469 25 Y N -3.130 117.058 120.300 -0.187 0.000 2.382 25 Y HA -0.003 4.462 4.550 -0.142 0.000 0.292 25 Y C 0.887 176.672 175.900 -0.191 0.000 1.151 25 Y CA 0.528 58.509 58.100 -0.198 0.000 1.198 25 Y CB 1.403 39.691 38.460 -0.287 0.000 1.195 25 Y HN -0.193 7.961 8.280 0.075 0.171 0.530 26 G N -4.764 103.987 108.800 -0.082 0.000 2.198 26 G HA2 -0.223 3.691 3.960 -0.077 0.000 0.156 26 G HA3 -0.223 3.696 3.960 -0.068 0.000 0.156 26 G C -0.930 173.830 174.900 -0.233 0.000 1.012 26 G CA -0.116 44.914 45.100 -0.116 0.000 0.692 26 G HN 0.279 8.323 8.290 -0.174 0.143 0.492 27 T N -2.704 111.586 114.554 -0.441 0.000 4.010 27 T HA -0.377 3.358 4.350 -1.025 0.000 0.368 27 T C -1.046 173.470 174.700 -0.308 0.000 0.758 27 T CA 1.051 62.760 62.100 -0.651 0.000 2.003 27 T CB -1.274 67.219 68.868 -0.624 0.000 1.806 27 T HN -0.297 7.684 8.240 -0.431 0.000 0.852 28 K N 0.196 120.469 120.400 -0.211 0.000 2.424 28 K HA 0.044 4.414 4.320 0.084 0.000 0.200 28 K C -0.254 176.368 176.600 0.037 0.000 1.279 28 K CA 1.142 57.420 56.287 -0.016 0.000 0.918 28 K CB 0.903 33.395 32.500 -0.012 0.000 1.287 28 K HN 0.149 8.273 8.250 -0.210 0.000 0.502 29 Q N 1.113 120.916 119.800 0.006 0.000 2.963 29 Q HA 0.146 4.553 4.340 0.110 0.000 0.262 29 Q C 0.824 176.835 176.000 0.020 0.000 1.318 29 Q CA -1.095 54.758 55.803 0.083 0.000 1.089 29 Q CB -1.941 26.898 28.738 0.168 0.000 1.424 29 Q HN -0.122 8.158 8.270 0.017 0.000 0.560 30 W N 2.380 123.674 121.300 -0.010 0.000 2.424 30 W HA -0.368 4.231 4.660 -0.101 0.000 0.264 30 W C 1.288 177.782 176.519 -0.041 0.000 1.229 30 W CA 3.775 61.089 57.345 -0.052 0.000 1.208 30 W CB 0.011 29.449 29.460 -0.037 0.000 1.127 30 W HN -0.168 8.179 8.180 0.336 0.035 0.588 31 T N 0.853 115.516 114.554 0.181 0.000 2.881 31 T HA -0.397 4.029 4.350 0.126 0.000 0.270 31 T C 1.729 176.497 174.700 0.113 0.000 1.068 31 T CA 4.255 66.433 62.100 0.130 0.000 1.131 31 T CB -0.391 68.546 68.868 0.115 0.000 0.871 31 T HN -0.288 8.010 8.240 0.180 0.050 0.479 32 L N 1.231 122.492 121.223 0.063 0.000 1.976 32 L HA -0.207 4.309 4.340 0.293 0.000 0.209 32 L C 1.447 178.277 176.870 -0.067 0.000 1.071 32 L CA 3.508 58.353 54.840 0.009 0.000 0.746 32 L CB -1.175 40.686 42.059 -0.330 0.000 0.890 32 L HN 0.110 8.221 8.230 0.039 0.143 0.432 33 I N 0.079 120.537 120.570 -0.185 0.000 2.068 33 I HA -0.687 3.357 4.170 -0.209 0.000 0.238 33 I C 1.766 177.890 176.117 0.012 0.000 1.046 33 I CA 5.028 66.259 61.300 -0.115 0.000 1.306 33 I CB -1.105 36.867 38.000 -0.045 0.000 1.023 33 I HN -0.640 7.433 8.210 -0.229 0.000 0.399 34 A N -0.770 122.078 122.820 0.046 0.000 1.835 34 A HA -0.250 4.176 4.320 -0.048 -0.135 0.215 34 A C 1.431 179.029 177.584 0.023 0.000 1.199 34 A CA 2.655 54.698 52.037 0.010 0.000 0.615 34 A CB -0.709 18.308 19.000 0.028 0.000 0.838 34 A HN -0.638 7.563 8.150 0.085 0.000 0.444 35 K N -3.153 117.295 120.400 0.081 0.000 2.242 35 K HA -0.383 3.963 4.320 0.044 0.000 0.206 35 K C 2.105 178.760 176.600 0.091 0.000 1.045 35 K CA 2.554 58.894 56.287 0.089 0.000 0.930 35 K CB -0.070 32.504 32.500 0.124 0.000 0.726 35 K HN 0.223 8.417 8.250 0.093 0.111 0.462 36 H N -3.049 116.016 119.070 -0.009 0.000 2.306 36 H HA -0.119 4.488 4.556 0.084 0.000 0.307 36 H C 1.177 176.529 175.328 0.039 0.000 1.061 36 H CA 2.260 58.333 56.048 0.042 0.000 1.359 36 H CB 1.874 31.644 29.762 0.012 0.000 1.407 36 H HN 0.013 8.210 8.280 0.276 0.248 0.517 37 L N -0.786 120.409 121.223 -0.046 0.000 2.315 37 L HA 0.160 3.664 4.340 -1.392 0.000 0.278 37 L C -1.082 175.394 176.870 -0.656 0.000 1.088 37 L CA -0.921 53.503 54.840 -0.694 0.000 0.899 37 L CB -1.656 40.089 42.059 -0.524 0.000 1.277 37 L HN 0.715 8.821 8.230 0.014 0.131 0.431 38 K N 3.443 123.486 120.400 -0.595 0.000 2.731 38 K HA -0.003 4.182 4.320 -0.226 0.000 0.284 38 K C 2.029 178.384 176.600 -0.409 0.000 1.027 38 K CA 0.192 56.292 56.287 -0.310 0.000 1.040 38 K CB 0.519 32.973 32.500 -0.077 0.000 1.334 38 K HN -0.404 7.537 8.250 -0.516 0.000 0.498 39 G N -1.955 106.737 108.800 -0.180 0.000 2.708 39 G HA2 -0.309 3.625 3.960 -0.043 0.000 0.229 39 G HA3 -0.309 3.555 3.960 -0.159 0.000 0.229 39 G C -0.316 174.506 174.900 -0.130 0.000 1.236 39 G CA 0.987 46.009 45.100 -0.129 0.000 0.749 39 G HN 0.215 8.447 8.290 -0.097 0.000 0.515 40 R N -0.680 119.702 120.500 -0.197 0.000 3.076 40 R HA 0.283 4.568 4.340 -0.092 0.000 0.239 40 R C -1.207 175.019 176.300 -0.122 0.000 1.392 40 R CA -1.294 54.725 56.100 -0.135 0.000 1.044 40 R CB 2.167 32.388 30.300 -0.131 0.000 1.389 40 R HN -0.336 7.656 8.270 -0.307 0.093 0.498 41 L N 0.473 121.645 121.223 -0.086 0.000 2.417 41 L HA 0.065 4.367 4.340 -0.063 0.000 0.268 41 L C 1.295 178.129 176.870 -0.060 0.000 1.158 41 L CA 0.988 55.788 54.840 -0.067 0.000 0.819 41 L CB 0.453 42.478 42.059 -0.057 0.000 1.112 41 L HN 0.207 8.393 8.230 -0.075 0.000 0.458 42 G N 0.481 109.263 108.800 -0.030 0.000 3.181 42 G HA2 -0.106 3.858 3.960 0.005 0.000 0.219 42 G HA3 -0.106 3.891 3.960 0.061 0.000 0.219 42 G C -0.398 174.545 174.900 0.072 0.000 1.182 42 G CA 0.168 45.285 45.100 0.029 0.000 0.791 42 G HN 0.222 8.496 8.290 -0.027 0.000 0.537 43 K N -1.032 119.353 120.400 -0.024 0.000 3.013 43 K HA -0.009 4.181 4.320 -0.218 0.000 0.321 43 K C 0.168 176.749 176.600 -0.031 0.000 1.004 43 K CA -0.691 55.531 56.287 -0.107 0.000 1.441 43 K CB 0.292 32.703 32.500 -0.147 0.000 1.653 43 K HN -0.803 7.325 8.250 -0.043 0.096 0.661 44 Q N -1.055 118.710 119.800 -0.058 0.000 2.429 44 Q HA -0.329 3.998 4.340 -0.022 0.000 0.365 44 Q C -1.415 174.632 176.000 0.078 0.000 1.384 44 Q CA 1.328 57.129 55.803 -0.003 0.000 1.089 44 Q CB -0.465 28.276 28.738 0.004 0.000 1.264 44 Q HN 0.344 8.554 8.270 -0.100 0.000 0.342 45 C N -4.571 114.796 119.300 0.112 0.000 4.957 45 C HA 0.018 4.628 4.460 0.250 0.000 0.458 45 C C 0.972 176.208 174.990 0.410 0.000 0.924 45 C CA 0.191 59.403 59.018 0.323 0.000 2.440 45 C CB 0.306 28.389 27.740 0.571 0.000 2.982 45 C HN 0.062 8.296 8.230 0.007 0.000 0.375 46 R N 1.034 121.643 120.500 0.182 0.000 2.178 46 R HA -0.359 4.364 4.340 0.638 0.000 0.257 46 R C 0.462 176.922 176.300 0.266 0.000 1.163 46 R CA 2.976 59.184 56.100 0.180 0.000 0.981 46 R CB -0.477 29.638 30.300 -0.310 0.000 0.878 46 R HN 0.246 8.398 8.270 -0.198 0.000 0.454 47 E N -2.417 117.869 120.200 0.143 0.000 2.860 47 E HA -0.176 4.252 4.350 0.130 0.000 0.318 47 E C -0.600 176.059 176.600 0.097 0.000 1.481 47 E CA 0.930 57.399 56.400 0.114 0.000 1.613 47 E CB -0.781 28.955 29.700 0.061 0.000 1.279 47 E HN 0.218 8.611 8.360 0.087 0.018 0.489 48 R N -0.659 119.913 120.500 0.120 0.000 2.535 48 R HA 0.090 4.284 4.340 -0.243 0.000 0.050 48 R C -1.282 174.905 176.300 -0.188 0.000 0.816 48 R CA 0.898 56.911 56.100 -0.144 0.000 2.949 48 R CB 0.733 30.913 30.300 -0.200 0.000 1.256 48 R HN 0.517 8.854 8.270 0.246 0.081 0.520 49 W N -2.591 118.772 121.300 0.106 0.000 2.872 49 W HA 0.044 4.713 4.660 0.015 0.000 0.266 49 W C 0.176 176.790 176.519 0.158 0.000 1.276 49 W CA 2.175 59.586 57.345 0.111 0.000 1.471 49 W CB 1.182 30.713 29.460 0.119 0.000 1.071 49 W HN -0.522 7.978 8.180 0.533 0.000 0.619 50 H N -3.365 115.926 119.070 0.368 0.000 2.557 50 H HA 0.144 4.862 4.556 0.270 0.000 0.281 50 H C 0.680 176.119 175.328 0.185 0.000 0.990 50 H CA 2.491 58.698 56.048 0.264 0.000 1.278 50 H CB 2.782 32.680 29.762 0.226 0.000 1.451 50 H HN -0.053 8.448 8.280 0.538 0.101 0.516 51 N N -0.431 118.438 118.700 0.281 0.000 3.044 51 N HA 0.170 5.023 4.740 0.188 0.000 0.254 51 N C -1.754 173.925 175.510 0.281 0.000 1.253 51 N CA 0.079 53.258 53.050 0.215 0.000 0.944 51 N CB -0.415 38.174 38.487 0.170 0.000 1.217 51 N HN -0.605 8.029 8.380 0.284 -0.084 0.498 52 H N -0.420 118.679 119.070 0.048 0.000 1.813 52 H HA 0.000 4.557 4.556 0.001 0.000 0.130 52 H C -0.594 174.739 175.328 0.009 0.000 1.170 52 H CA 0.752 56.804 56.048 0.007 0.000 1.074 52 H CB 2.122 31.861 29.762 -0.038 0.000 0.605 52 H HN -0.356 8.047 8.280 0.206 0.000 0.260 53 L N 3.195 124.495 121.223 0.129 0.000 2.747 53 L HA -0.271 4.096 4.340 0.045 0.000 0.286 53 L C -1.154 175.733 176.870 0.028 0.000 1.216 53 L CA 0.984 55.860 54.840 0.060 0.000 0.930 53 L CB 0.505 42.600 42.059 0.060 0.000 1.216 53 L HN 0.003 8.339 8.230 0.176 0.000 0.486 54 N N 4.635 123.337 118.700 0.003 0.000 3.664 54 N HA 0.120 4.869 4.740 0.015 0.000 0.139 54 N C -2.411 173.095 175.510 -0.008 0.000 1.286 54 N CA -1.014 52.036 53.050 0.000 0.000 1.541 54 N CB 0.004 38.485 38.487 -0.010 0.000 1.689 54 N HN 0.005 8.382 8.380 -0.004 0.000 0.695 55 P HA 0.182 4.597 4.420 -0.008 0.000 0.323 55 P C -0.987 176.321 177.300 0.012 0.000 1.319 55 P CA -0.567 62.534 63.100 0.002 0.000 0.741 55 P CB 0.779 32.483 31.700 0.007 0.000 1.545 56 E N -2.849 117.360 120.200 0.016 0.000 2.469 56 E HA -0.006 4.368 4.350 0.040 0.000 0.246 56 E C 0.963 177.591 176.600 0.047 0.000 0.969 56 E CA -1.448 54.971 56.400 0.031 0.000 0.881 56 E CB 2.060 31.770 29.700 0.017 0.000 1.320 56 E HN -0.334 8.032 8.360 0.010 0.000 0.421 57 V N -0.911 119.049 119.914 0.076 0.000 2.667 57 V HA -0.213 3.958 4.120 0.086 0.000 0.252 57 V C 0.756 176.892 176.094 0.071 0.000 1.065 57 V CA 2.647 65.007 62.300 0.100 0.000 1.083 57 V CB 0.761 32.697 31.823 0.188 0.000 0.692 57 V HN 0.452 8.600 8.190 0.087 0.094 0.468 58 K N -3.124 117.302 120.400 0.043 0.000 3.409 58 K HA -0.044 4.289 4.320 0.021 0.000 0.141 58 K C -1.419 175.179 176.600 -0.002 0.000 0.943 58 K CA 0.040 56.340 56.287 0.022 0.000 0.969 58 K CB 0.130 32.649 32.500 0.032 0.000 0.637 58 K HN -0.239 8.011 8.250 0.034 0.020 0.386 59 K N -0.938 119.459 120.400 -0.005 0.000 6.739 59 K HA -0.270 4.039 4.320 -0.018 0.000 0.734 59 K C -0.003 176.572 176.600 -0.042 0.000 2.222 59 K CA 1.061 57.336 56.287 -0.020 0.000 1.670 59 K CB -0.599 31.891 32.500 -0.017 0.000 1.867 59 K HN 0.155 8.409 8.250 0.006 0.000 0.308 60 S N -1.752 113.915 115.700 -0.055 0.000 1.540 60 S HA -0.420 4.001 4.470 -0.082 0.000 0.243 60 S C -0.081 174.432 174.600 -0.145 0.000 0.778 60 S CA 2.565 60.712 58.200 -0.088 0.000 1.286 60 S CB -0.762 62.388 63.200 -0.084 0.000 1.546 60 S HN 0.489 8.825 8.310 -0.044 -0.053 0.513 61 S N 3.542 119.160 115.700 -0.137 0.000 2.659 61 S HA -0.146 4.110 4.470 -0.358 0.000 0.243 61 S C 0.569 175.027 174.600 -0.237 0.000 1.375 61 S CA 1.346 59.408 58.200 -0.231 0.000 0.991 61 S CB 0.082 63.226 63.200 -0.094 0.000 0.898 61 S HN -0.547 7.608 8.310 -0.086 0.104 0.520 62 W N -1.520 119.692 121.300 -0.148 0.000 1.900 62 W HA -0.091 4.511 4.660 -0.097 0.000 0.357 62 W C 0.387 176.887 176.519 -0.032 0.000 1.390 62 W CA 1.115 58.388 57.345 -0.121 0.000 1.428 62 W CB 0.218 29.532 29.460 -0.244 0.000 1.295 62 W HN 0.064 8.196 8.180 -0.080 0.000 0.666 63 T N -4.193 110.534 114.554 0.288 0.000 2.644 63 T HA 0.086 4.512 4.350 0.127 0.000 0.253 63 T C 0.371 175.174 174.700 0.171 0.000 0.910 63 T CA -2.423 59.779 62.100 0.171 0.000 1.066 63 T CB 2.253 71.195 68.868 0.122 0.000 1.484 63 T HN -0.113 8.365 8.240 0.397 0.000 0.560 64 E N 0.861 121.133 120.200 0.120 0.000 2.023 64 E HA -0.141 4.265 4.350 0.094 0.000 0.195 64 E C 1.876 178.546 176.600 0.117 0.000 0.964 64 E CA 3.866 60.326 56.400 0.100 0.000 0.845 64 E CB -0.328 29.413 29.700 0.069 0.000 0.813 64 E HN 0.452 8.870 8.360 0.098 0.000 0.476 65 E N -0.660 119.604 120.200 0.106 0.000 2.253 65 E HA -0.344 4.071 4.350 0.108 0.000 0.202 65 E C 2.485 179.173 176.600 0.146 0.000 1.014 65 E CA 3.029 59.496 56.400 0.113 0.000 0.823 65 E CB -0.816 28.939 29.700 0.093 0.000 0.736 65 E HN 0.374 8.788 8.360 0.090 0.000 0.478 66 E N -1.133 119.174 120.200 0.178 0.000 2.072 66 E HA -0.375 4.107 4.350 0.219 0.000 0.191 66 E C 1.965 178.708 176.600 0.239 0.000 0.985 66 E CA 3.062 59.608 56.400 0.244 0.000 0.801 66 E CB -0.281 29.625 29.700 0.342 0.000 0.750 66 E HN -0.559 7.876 8.360 0.170 0.026 0.452 67 D N 0.144 120.677 120.400 0.221 0.000 2.097 67 D HA -0.212 4.537 4.640 0.181 0.000 0.197 67 D C 2.437 178.846 176.300 0.182 0.000 0.984 67 D CA 3.534 57.639 54.000 0.174 0.000 0.826 67 D CB 0.237 41.110 40.800 0.122 0.000 0.973 67 D HN 0.134 8.520 8.370 0.210 0.110 0.460 68 R N -0.868 119.742 120.500 0.185 0.000 2.088 68 R HA -0.365 4.198 4.340 0.371 0.000 0.232 68 R C 2.502 178.970 176.300 0.281 0.000 1.136 68 R CA 3.403 59.665 56.100 0.271 0.000 0.926 68 R CB -0.087 30.331 30.300 0.198 0.000 0.837 68 R HN -0.293 8.068 8.270 0.151 0.000 0.429 69 I N -1.003 119.682 120.570 0.191 0.000 2.094 69 I HA -0.536 3.707 4.170 0.122 0.000 0.236 69 I C 2.575 178.785 176.117 0.155 0.000 1.016 69 I CA 4.019 65.408 61.300 0.148 0.000 1.294 69 I CB -0.334 37.744 38.000 0.131 0.000 1.006 69 I HN -0.027 8.286 8.210 0.171 0.000 0.397 70 I N -0.839 119.834 120.570 0.172 0.000 2.151 70 I HA -0.590 3.631 4.170 0.085 0.000 0.243 70 I C 1.538 177.850 176.117 0.323 0.000 1.080 70 I CA 3.681 65.078 61.300 0.162 0.000 1.339 70 I CB -0.380 37.679 38.000 0.099 0.000 1.039 70 I HN -0.644 7.668 8.210 0.171 0.000 0.409 71 F N -2.365 117.732 119.950 0.244 0.000 2.546 71 F HA -0.267 4.599 4.527 0.565 0.000 0.298 71 F C -0.945 174.995 175.800 0.232 0.000 1.120 71 F CA 1.851 60.029 58.000 0.296 0.000 1.456 71 F CB 0.555 39.620 39.000 0.109 0.000 1.088 71 F HN 0.152 8.531 8.300 0.438 0.183 0.572 72 E N -4.779 115.456 120.200 0.058 0.000 2.812 72 E HA 0.126 4.339 4.350 -0.228 0.000 0.211 72 E C -0.873 175.715 176.600 -0.019 0.000 0.986 72 E CA -0.917 55.440 56.400 -0.071 0.000 1.119 72 E CB 0.480 30.176 29.700 -0.007 0.000 1.046 72 E HN -0.089 8.090 8.360 0.177 0.288 0.474 73 A N -1.339 121.487 122.820 0.010 0.000 2.074 73 A HA 0.173 4.466 4.320 -0.045 0.000 0.200 73 A C 0.529 178.051 177.584 -0.103 0.000 1.335 73 A CA 1.030 53.046 52.037 -0.036 0.000 0.922 73 A CB 1.007 20.001 19.000 -0.010 0.000 0.972 73 A HN -0.074 7.942 8.150 0.064 0.173 0.475 74 H N 0.667 119.606 119.070 -0.218 0.000 2.545 74 H HA -0.151 4.302 4.556 -0.465 -0.176 0.282 74 H C 0.521 175.756 175.328 -0.154 0.000 1.020 74 H CA 3.132 58.983 56.048 -0.328 0.000 1.243 74 H CB 0.967 30.398 29.762 -0.552 0.000 1.377 74 H HN -0.442 7.865 8.280 0.045 0.000 0.581 75 K N -4.885 115.482 120.400 -0.054 0.000 2.397 75 K HA 0.083 4.357 4.320 -0.078 0.000 0.202 75 K C -0.746 175.790 176.600 -0.107 0.000 1.022 75 K CA 1.122 57.364 56.287 -0.074 0.000 1.141 75 K CB -0.985 31.478 32.500 -0.062 0.000 0.857 75 K HN -0.038 8.145 8.250 -0.032 0.048 0.514 76 V N -2.082 117.751 119.914 -0.134 0.000 3.151 76 V HA 0.036 4.098 4.120 -0.097 0.000 0.241 76 V C 0.574 176.578 176.094 -0.151 0.000 1.173 76 V CA 1.645 63.874 62.300 -0.118 0.000 1.154 76 V CB 1.670 33.439 31.823 -0.090 0.000 0.898 76 V HN 0.041 7.941 8.190 -0.162 0.193 0.473 77 L N -3.381 117.709 121.223 -0.222 0.000 3.031 77 L HA 0.327 4.549 4.340 -0.196 0.000 0.167 77 L C 0.145 176.793 176.870 -0.370 0.000 1.203 77 L CA 0.368 55.055 54.840 -0.255 0.000 0.857 77 L CB 0.878 42.794 42.059 -0.239 0.000 1.368 77 L HN -0.216 7.857 8.230 -0.261 0.000 0.534 78 G N -3.584 104.862 108.800 -0.590 0.000 2.591 78 G HA2 -0.074 3.403 3.960 -0.989 0.000 0.104 78 G HA3 -0.074 3.512 3.960 -0.624 0.000 0.104 78 G C -2.245 171.804 174.900 -1.418 0.000 1.097 78 G CA -0.005 44.559 45.100 -0.893 0.000 1.076 78 G HN -0.626 7.305 8.290 -0.599 0.000 0.485 79 N N -0.392 117.654 118.700 -1.090 0.000 2.375 79 N HA 0.095 3.528 4.740 -2.178 0.000 0.220 79 N C 0.604 175.198 175.510 -1.527 0.000 1.170 79 N CA -0.912 51.235 53.050 -1.504 0.000 0.833 79 N CB -0.286 37.814 38.487 -0.645 0.000 1.069 79 N HN 0.233 8.182 8.380 -0.719 0.000 0.479 80 R N 1.785 121.726 120.500 -0.933 0.000 4.886 80 R HA -0.147 3.946 4.340 -0.413 0.000 0.181 80 R C 0.553 176.647 176.300 -0.343 0.000 1.989 80 R CA -0.096 55.699 56.100 -0.509 0.000 1.623 80 R CB -2.458 27.647 30.300 -0.325 0.000 1.383 80 R HN -0.123 7.529 8.270 -0.843 0.112 0.847 81 W N 0.224 121.493 121.300 -0.052 0.000 2.325 81 W HA -0.462 4.164 4.660 -0.058 0.000 0.299 81 W C 1.315 177.835 176.519 0.002 0.000 1.215 81 W CA 3.249 60.575 57.345 -0.031 0.000 1.244 81 W CB -1.036 28.419 29.460 -0.009 0.000 1.140 81 W HN 0.689 8.166 8.180 -1.034 0.083 0.523 82 A N -2.799 120.113 122.820 0.154 0.000 2.024 82 A HA -0.314 4.085 4.320 0.132 0.000 0.220 82 A C 2.419 180.040 177.584 0.061 0.000 1.164 82 A CA 2.796 54.892 52.037 0.099 0.000 0.643 82 A CB -0.998 18.033 19.000 0.052 0.000 0.806 82 A HN 0.460 8.660 8.150 0.095 0.007 0.451 83 E N -1.955 118.256 120.200 0.017 0.000 2.166 83 E HA -0.081 4.277 4.350 0.013 0.000 0.192 83 E C 2.269 178.887 176.600 0.031 0.000 0.967 83 E CA 1.890 58.290 56.400 -0.000 0.000 0.840 83 E CB 0.402 30.068 29.700 -0.055 0.000 0.795 83 E HN 0.083 8.250 8.360 -0.024 0.179 0.470 84 I N 0.228 120.826 120.570 0.046 0.000 2.151 84 I HA -0.481 3.717 4.170 0.046 0.000 0.243 84 I C 2.245 178.448 176.117 0.143 0.000 1.080 84 I CA 3.463 64.818 61.300 0.092 0.000 1.339 84 I CB -1.005 37.091 38.000 0.161 0.000 1.039 84 I HN 0.500 8.536 8.210 0.022 0.188 0.409 85 A N -1.781 121.147 122.820 0.180 0.000 1.873 85 A HA -0.266 4.198 4.320 0.241 0.000 0.215 85 A C 1.459 179.119 177.584 0.126 0.000 1.186 85 A CA 2.606 54.757 52.037 0.190 0.000 0.616 85 A CB -0.450 18.668 19.000 0.197 0.000 0.823 85 A HN 0.187 8.453 8.150 0.193 0.000 0.442 86 K N -3.019 117.436 120.400 0.092 0.000 2.242 86 K HA -0.342 4.013 4.320 0.059 0.000 0.206 86 K C 1.400 178.037 176.600 0.060 0.000 1.045 86 K CA 2.397 58.721 56.287 0.062 0.000 0.930 86 K CB -0.250 32.275 32.500 0.040 0.000 0.726 86 K HN -0.544 7.696 8.250 0.092 0.064 0.462 87 L N -1.933 119.334 121.223 0.073 0.000 2.023 87 L HA -0.249 4.122 4.340 0.052 0.000 0.205 87 L C 0.346 177.268 176.870 0.086 0.000 1.073 87 L CA 2.178 57.060 54.840 0.070 0.000 0.745 87 L CB 0.436 42.537 42.059 0.070 0.000 0.900 87 L HN -0.774 7.355 8.230 0.083 0.152 0.435 88 L N -2.956 118.338 121.223 0.120 0.000 2.255 88 L HA 0.433 4.836 4.340 0.105 0.000 0.289 88 L C -2.086 174.847 176.870 0.105 0.000 1.046 88 L CA -3.452 51.466 54.840 0.130 0.000 0.816 88 L CB -1.001 41.178 42.059 0.201 0.000 1.197 88 L HN -0.736 7.508 8.230 0.142 0.072 0.427 89 P HA 0.060 4.508 4.420 0.047 0.000 0.282 89 P C 0.052 177.367 177.300 0.025 0.000 1.274 89 P CA 0.036 63.162 63.100 0.044 0.000 0.770 89 P CB 0.246 31.965 31.700 0.032 0.000 0.867 90 G N 4.060 112.867 108.800 0.011 0.000 3.638 90 G HA2 -0.211 3.731 3.960 -0.030 0.000 0.196 90 G HA3 -0.211 3.723 3.960 -0.043 0.000 0.196 90 G C -0.472 174.396 174.900 -0.053 0.000 1.315 90 G CA -0.086 44.997 45.100 -0.029 0.000 0.944 90 G HN 0.372 8.675 8.290 0.022 0.000 0.434 91 R N 1.937 122.414 120.500 -0.038 0.000 2.543 91 R HA 0.447 4.704 4.340 -0.139 0.000 0.268 91 R C -0.857 175.479 176.300 0.060 0.000 1.067 91 R CA -1.212 54.855 56.100 -0.054 0.000 1.142 91 R CB 1.004 31.258 30.300 -0.078 0.000 1.110 91 R HN -0.010 8.267 8.270 0.011 0.000 0.549 92 T N -1.750 112.848 114.554 0.073 0.000 2.864 92 T HA 0.213 4.621 4.350 0.097 0.000 0.276 92 T C 0.420 175.223 174.700 0.172 0.000 1.006 92 T CA -1.992 60.169 62.100 0.102 0.000 0.970 92 T CB 1.758 70.662 68.868 0.059 0.000 1.420 92 T HN -0.150 8.113 8.240 0.039 0.000 0.601 93 D N -1.271 119.224 120.400 0.159 0.000 2.123 93 D HA -0.260 4.691 4.640 0.285 -0.140 0.200 93 D C 1.621 178.013 176.300 0.152 0.000 0.976 93 D CA 3.600 57.731 54.000 0.219 0.000 0.831 93 D CB -0.566 40.364 40.800 0.216 0.000 0.974 93 D HN 0.254 8.699 8.370 0.124 0.000 0.469 94 N N -0.651 118.108 118.700 0.100 0.000 2.519 94 N HA -0.214 4.532 4.740 0.010 0.000 0.186 94 N C 1.648 177.191 175.510 0.054 0.000 1.062 94 N CA 2.095 55.171 53.050 0.044 0.000 0.910 94 N CB -0.392 38.121 38.487 0.043 0.000 0.958 94 N HN 0.322 8.761 8.380 0.098 0.000 0.445 95 A N 0.559 123.461 122.820 0.137 0.000 1.843 95 A HA -0.198 4.247 4.320 0.208 0.000 0.213 95 A C 1.220 179.096 177.584 0.487 0.000 1.239 95 A CA 2.891 55.097 52.037 0.282 0.000 0.606 95 A CB -0.172 18.950 19.000 0.203 0.000 0.903 95 A HN -0.546 7.582 8.150 0.149 0.112 0.455 96 V N -0.047 120.139 119.914 0.454 0.000 2.252 96 V HA -0.589 3.447 4.120 -0.139 0.000 0.249 96 V C 1.984 177.852 176.094 -0.376 0.000 1.056 96 V CA 3.513 65.872 62.300 0.099 0.000 1.022 96 V CB -1.124 30.824 31.823 0.208 0.000 0.641 96 V HN -0.509 7.959 8.190 0.463 0.000 0.445 97 K N -1.226 118.744 120.400 -0.717 0.000 2.032 97 K HA -0.526 1.527 4.320 -3.779 0.000 0.218 97 K C 2.618 178.749 176.600 -0.782 0.000 1.054 97 K CA 3.967 59.244 56.287 -1.683 0.000 0.941 97 K CB -0.363 31.393 32.500 -1.239 0.000 0.720 97 K HN 0.258 8.314 8.250 -0.324 0.000 0.449 98 N N -0.835 117.685 118.700 -0.300 0.000 2.120 98 N HA -0.300 4.372 4.740 -0.112 0.000 0.188 98 N C 2.002 177.516 175.510 0.007 0.000 1.024 98 N CA 2.753 55.752 53.050 -0.086 0.000 0.852 98 N CB -0.069 38.436 38.487 0.030 0.000 1.003 98 N HN -0.671 7.589 8.380 -0.201 0.000 0.424 99 H N 1.086 120.112 119.070 -0.074 0.000 2.496 99 H HA -0.221 4.329 4.556 -0.010 0.000 0.296 99 H C 1.656 176.907 175.328 -0.127 0.000 1.107 99 H CA 2.667 58.623 56.048 -0.154 0.000 1.263 99 H CB -0.644 28.714 29.762 -0.675 0.000 1.369 99 H HN 0.449 8.647 8.280 0.174 0.185 0.541 100 W N -3.563 117.457 121.300 -0.467 0.000 2.378 100 W HA -0.130 4.245 4.660 -0.475 0.000 0.313 100 W C -0.003 176.351 176.519 -0.274 0.000 1.197 100 W CA 2.537 59.606 57.345 -0.460 0.000 1.304 100 W CB 0.130 29.224 29.460 -0.611 0.000 1.148 100 W HN -0.229 7.671 8.180 -0.161 0.183 0.494 101 N N -3.409 115.253 118.700 -0.063 0.000 2.461 101 N HA 0.071 4.733 4.740 -0.132 0.000 0.188 101 N C 0.490 175.965 175.510 -0.058 0.000 1.134 101 N CA 1.525 54.528 53.050 -0.079 0.000 0.878 101 N CB 0.437 38.907 38.487 -0.028 0.000 0.972 101 N HN -0.423 7.862 8.380 -0.038 0.072 0.456 102 S N 0.363 116.049 115.700 -0.023 0.000 2.331 102 S HA -0.150 4.347 4.470 0.046 0.000 0.208 102 S C 0.162 174.764 174.600 0.003 0.000 1.032 102 S CA 3.107 61.339 58.200 0.053 0.000 0.991 102 S CB 0.543 63.878 63.200 0.224 0.000 0.980 102 S HN 0.123 8.230 8.310 -0.023 0.189 0.433 103 T N -2.997 111.541 114.554 -0.027 0.000 3.041 103 T HA 0.254 4.553 4.350 -0.086 0.000 0.276 103 T C -0.351 174.195 174.700 -0.257 0.000 0.948 103 T CA 1.229 63.277 62.100 -0.087 0.000 0.885 103 T CB 2.138 71.024 68.868 0.031 0.000 1.175 103 T HN -0.561 7.667 8.240 -0.019 0.000 0.529 104 I N 0.703 121.013 120.570 -0.433 0.000 3.801 104 I HA 0.190 4.045 4.170 -0.526 0.000 0.338 104 I C -1.613 173.982 176.117 -0.869 0.000 1.513 104 I CA -1.287 59.618 61.300 -0.657 0.000 1.197 104 I CB -1.490 36.056 38.000 -0.757 0.000 1.300 104 I HN -0.285 7.682 8.210 -0.406 0.000 0.433 105 K N -1.166 118.911 120.400 -0.540 0.000 2.896 105 K HA 0.255 4.152 4.320 -0.704 0.000 0.210 105 K C -0.050 176.368 176.600 -0.304 0.000 1.116 105 K CA -1.370 54.628 56.287 -0.481 0.000 1.050 105 K CB -1.891 30.419 32.500 -0.317 0.000 0.812 105 K HN -0.449 7.489 8.250 -0.373 0.089 0.462 106 R N 0.461 120.784 120.500 -0.296 0.000 2.064 106 R HA -0.197 4.052 4.340 -0.153 0.000 0.228 106 R C 0.897 177.117 176.300 -0.134 0.000 1.144 106 R CA 2.176 58.167 56.100 -0.180 0.000 0.932 106 R CB 0.070 30.275 30.300 -0.159 0.000 0.833 106 R HN 0.096 8.085 8.270 -0.371 0.059 0.429 107 K N 0.528 120.851 120.400 -0.128 0.000 2.062 107 K HA -0.167 4.127 4.320 -0.044 0.000 0.251 107 K C -0.424 176.132 176.600 -0.073 0.000 1.113 107 K CA 1.337 57.583 56.287 -0.069 0.000 1.096 107 K CB -0.760 31.724 32.500 -0.026 0.000 1.099 107 K HN -0.003 8.154 8.250 -0.155 0.000 0.350 108 V N 4.010 123.889 119.914 -0.059 0.000 3.417 108 V HA 0.024 4.130 4.120 -0.023 0.000 0.196 108 V C 0.158 176.237 176.094 -0.026 0.000 1.508 108 V CA 1.317 63.591 62.300 -0.042 0.000 1.178 108 V CB 2.229 34.013 31.823 -0.066 0.000 1.135 108 V HN 0.179 8.330 8.190 -0.054 0.007 0.526 109 D N 0.195 120.575 120.400 -0.033 0.000 2.538 109 D HA 0.098 4.729 4.640 -0.016 0.000 0.234 109 D C 0.300 176.590 176.300 -0.017 0.000 1.191 109 D CA 0.432 54.419 54.000 -0.022 0.000 0.828 109 D CB -0.193 40.591 40.800 -0.026 0.000 0.981 109 D HN -0.117 8.225 8.370 -0.045 0.000 0.490 110 T N 0.000 114.546 114.554 -0.013 0.000 3.816 110 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 110 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 110 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 110 T HN 0.000 8.127 8.240 -0.014 0.105 0.658