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 1luk_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNLETYEWYN KSISRDKAEK LLLDTGKEGA FMVRDSRTPG TYTVSVFTKA DATA SEQUENCE IISENPCIKH YHIKETNDSP KRYYVAEKYV FDSIPLLIQY HQYNGGGLVT DATA SEQUENCE RLRYPVCG 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 4 N HA 0.000 4.813 4.740 0.122 0.000 0.220 4 N C 0.000 175.578 175.510 0.113 0.000 1.280 4 N CA 0.000 53.139 53.050 0.148 0.000 0.885 4 N CB 0.000 38.632 38.487 0.241 0.000 1.341 5 N N -1.059 117.731 118.700 0.151 0.000 4.257 5 N HA -0.222 4.503 4.740 -0.025 0.000 0.328 5 N C -1.109 174.300 175.510 -0.168 0.000 2.076 5 N CA 0.612 53.645 53.050 -0.029 0.000 3.019 5 N CB 0.023 38.482 38.487 -0.047 0.000 0.311 5 N HN 0.074 8.621 8.380 0.279 0.000 0.810 6 L N -3.835 117.028 121.223 -0.601 0.000 3.069 6 L HA 0.243 4.663 4.340 0.134 0.000 0.271 6 L C -0.172 176.184 176.870 -0.856 0.000 1.201 6 L CA -0.006 54.587 54.840 -0.412 0.000 1.015 6 L CB -0.161 41.727 42.059 -0.284 0.000 1.371 6 L HN -0.032 7.578 8.230 -1.033 0.000 0.574 7 E N -0.835 118.864 120.200 -0.835 0.000 2.902 7 E HA -0.216 4.164 4.350 0.051 0.000 0.231 7 E C -0.447 175.976 176.600 -0.295 0.000 1.422 7 E CA 1.302 57.500 56.400 -0.336 0.000 1.418 7 E CB -2.279 27.362 29.700 -0.099 0.000 1.323 7 E HN -0.063 7.807 8.360 -0.715 0.062 0.428 8 T N -1.362 112.881 114.554 -0.518 0.000 3.252 8 T HA 0.095 4.225 4.350 -0.366 0.000 0.295 8 T C -1.217 173.024 174.700 -0.765 0.000 0.897 8 T CA -0.256 61.505 62.100 -0.564 0.000 0.905 8 T CB 1.069 69.595 68.868 -0.571 0.000 1.202 8 T HN 0.339 8.018 8.240 -0.658 0.165 0.592 9 Y N 1.498 121.378 120.300 -0.700 0.000 2.327 9 Y HA 0.027 4.191 4.550 -0.644 0.000 0.336 9 Y C 0.793 176.133 175.900 -0.933 0.000 1.035 9 Y CA -0.933 56.514 58.100 -1.088 0.000 1.165 9 Y CB 0.199 37.118 38.460 -2.568 0.000 1.181 9 Y HN -0.009 7.832 8.280 -0.732 0.000 0.494 10 E N 5.950 125.898 120.200 -0.420 0.000 2.301 10 E HA -0.456 3.765 4.350 -0.216 0.000 0.202 10 E C -0.853 175.598 176.600 -0.247 0.000 1.017 10 E CA 2.947 59.196 56.400 -0.252 0.000 0.831 10 E CB -0.024 29.587 29.700 -0.148 0.000 0.742 10 E HN 0.693 8.886 8.360 -0.278 0.000 0.491 11 W N -8.409 112.791 121.300 -0.168 0.000 2.762 11 W HA 0.188 4.914 4.660 -0.525 -0.381 0.265 11 W C -0.238 176.040 176.519 -0.402 0.000 1.263 11 W CA -3.318 53.690 57.345 -0.562 0.000 1.411 11 W CB 0.179 28.703 29.460 -1.560 0.000 1.065 11 W HN -0.789 6.691 8.180 -1.050 0.070 0.609 12 Y N 3.806 123.806 120.300 -0.500 0.000 2.597 12 Y HA -0.356 4.391 4.550 0.188 -0.084 0.336 12 Y C -1.579 174.224 175.900 -0.162 0.000 1.216 12 Y CA 2.572 60.525 58.100 -0.244 0.000 1.463 12 Y CB 0.565 38.691 38.460 -0.555 0.000 1.303 12 Y HN -0.274 7.228 8.280 -1.098 0.119 0.576 13 N N 7.152 125.358 118.700 -0.822 0.000 2.621 13 N HA 0.178 4.714 4.740 -0.340 0.000 0.271 13 N C -0.635 174.464 175.510 -0.685 0.000 1.181 13 N CA -0.231 52.494 53.050 -0.541 0.000 0.805 13 N CB 1.970 40.285 38.487 -0.288 0.000 1.351 13 N HN 0.821 8.328 8.380 -1.252 0.123 0.539 14 K N 5.245 125.355 120.400 -0.483 0.000 1.993 14 K HA -0.250 3.935 4.320 -0.226 0.000 0.222 14 K C 0.868 177.407 176.600 -0.102 0.000 1.021 14 K CA 2.980 59.165 56.287 -0.170 0.000 1.023 14 K CB -0.508 32.071 32.500 0.132 0.000 0.799 14 K HN 0.279 8.364 8.250 -0.275 0.000 0.444 15 S N -1.843 113.832 115.700 -0.041 0.000 2.481 15 S HA -0.247 4.213 4.470 -0.016 0.000 0.253 15 S C 0.298 174.857 174.600 -0.067 0.000 0.998 15 S CA 1.273 59.451 58.200 -0.036 0.000 0.972 15 S CB -0.702 62.483 63.200 -0.026 0.000 0.751 15 S HN -0.126 8.176 8.310 -0.013 0.000 0.515 16 I N -3.035 117.469 120.570 -0.109 0.000 3.112 16 I HA -0.182 3.928 4.170 -0.100 0.000 0.284 16 I C -1.314 174.730 176.117 -0.121 0.000 1.227 16 I CA 1.194 62.421 61.300 -0.122 0.000 1.369 16 I CB 0.563 38.465 38.000 -0.164 0.000 1.376 16 I HN -0.304 7.690 8.210 -0.139 0.132 0.608 17 S N -0.147 115.475 115.700 -0.131 0.000 2.841 17 S HA 0.206 4.584 4.470 -0.152 0.000 0.318 17 S C 0.709 175.161 174.600 -0.248 0.000 1.127 17 S CA -1.260 56.846 58.200 -0.156 0.000 0.883 17 S CB 2.187 65.318 63.200 -0.115 0.000 1.271 17 S HN -0.061 8.176 8.310 -0.121 0.000 0.567 18 R N -0.570 119.740 120.500 -0.317 0.000 2.093 18 R HA -0.159 3.564 4.340 -1.029 0.000 0.224 18 R C 1.155 177.235 176.300 -0.366 0.000 1.101 18 R CA 3.119 58.844 56.100 -0.624 0.000 0.979 18 R CB -0.319 29.693 30.300 -0.480 0.000 0.877 18 R HN 0.577 8.706 8.270 -0.236 0.000 0.441 19 D N -0.677 119.642 120.400 -0.134 0.000 2.103 19 D HA -0.168 4.506 4.640 0.057 0.000 0.199 19 D C 1.850 178.143 176.300 -0.011 0.000 0.978 19 D CA 4.057 58.046 54.000 -0.018 0.000 0.829 19 D CB -0.535 40.248 40.800 -0.028 0.000 0.981 19 D HN 0.192 8.476 8.370 -0.143 0.000 0.464 20 K N -0.441 119.929 120.400 -0.050 0.000 2.032 20 K HA -0.314 3.979 4.320 -0.044 0.000 0.209 20 K C 1.817 178.396 176.600 -0.035 0.000 1.048 20 K CA 3.086 59.344 56.287 -0.048 0.000 0.927 20 K CB -0.609 31.853 32.500 -0.064 0.000 0.712 20 K HN 0.013 8.217 8.250 -0.075 0.000 0.441 21 A N -0.247 122.565 122.820 -0.013 0.000 1.903 21 A HA -0.320 3.986 4.320 -0.024 0.000 0.219 21 A C 2.238 179.836 177.584 0.023 0.000 1.191 21 A CA 3.216 55.274 52.037 0.034 0.000 0.638 21 A CB -0.882 18.196 19.000 0.131 0.000 0.823 21 A HN -0.491 7.629 8.150 -0.049 0.000 0.451 22 E N -2.090 118.170 120.200 0.099 0.000 2.058 22 E HA -0.471 3.804 4.350 -0.127 0.000 0.194 22 E C 2.484 178.989 176.600 -0.159 0.000 0.997 22 E CA 3.263 59.635 56.400 -0.047 0.000 0.801 22 E CB -0.204 29.512 29.700 0.027 0.000 0.746 22 E HN -0.441 8.054 8.360 0.223 -0.001 0.450 23 K N 0.731 121.076 120.400 -0.091 0.000 2.032 23 K HA -0.299 3.955 4.320 -0.111 0.000 0.209 23 K C 2.631 179.146 176.600 -0.143 0.000 1.048 23 K CA 3.248 59.472 56.287 -0.105 0.000 0.927 23 K CB -0.228 32.234 32.500 -0.062 0.000 0.712 23 K HN -0.347 7.807 8.250 -0.040 0.072 0.441 24 L N -2.483 118.665 121.223 -0.125 0.000 2.056 24 L HA -0.211 4.072 4.340 -0.095 0.000 0.207 24 L C 2.185 178.939 176.870 -0.194 0.000 1.078 24 L CA 3.070 57.838 54.840 -0.119 0.000 0.749 24 L CB -0.905 41.105 42.059 -0.081 0.000 0.901 24 L HN 0.459 8.444 8.230 -0.096 0.187 0.433 25 L N -1.744 119.288 121.223 -0.318 0.000 2.056 25 L HA -0.395 3.773 4.340 -0.286 0.000 0.207 25 L C 2.306 178.316 176.870 -1.433 0.000 1.078 25 L CA 3.521 57.964 54.840 -0.661 0.000 0.749 25 L CB -0.463 41.239 42.059 -0.595 0.000 0.901 25 L HN 0.631 8.511 8.230 -0.249 0.200 0.433 26 L N -2.095 118.515 121.223 -1.023 0.000 2.046 26 L HA -0.455 3.320 4.340 -0.942 0.000 0.208 26 L C 1.449 178.155 176.870 -0.273 0.000 1.077 26 L CA 3.640 58.070 54.840 -0.682 0.000 0.747 26 L CB -0.180 41.699 42.059 -0.301 0.000 0.896 26 L HN 0.661 8.359 8.230 -0.668 0.131 0.432 27 D N -3.274 117.007 120.400 -0.199 0.000 2.097 27 D HA -0.235 4.381 4.640 -0.039 0.000 0.197 27 D C 2.548 178.848 176.300 -0.000 0.000 0.984 27 D CA 2.690 56.650 54.000 -0.068 0.000 0.826 27 D CB 0.235 40.999 40.800 -0.059 0.000 0.973 27 D HN -0.365 7.852 8.370 -0.243 0.008 0.460 28 T N -0.456 114.102 114.554 0.007 0.000 2.635 28 T HA -0.305 4.103 4.350 0.098 0.000 0.267 28 T C 1.308 176.134 174.700 0.211 0.000 1.040 28 T CA 3.349 65.526 62.100 0.128 0.000 1.156 28 T CB 0.644 69.636 68.868 0.207 0.000 0.863 28 T HN -0.199 7.994 8.240 -0.079 0.000 0.430 29 G N 1.585 110.636 108.800 0.418 0.000 2.799 29 G HA2 -0.355 4.006 3.960 0.667 0.000 0.271 29 G HA3 -0.355 3.742 3.960 0.228 0.000 0.271 29 G C -1.676 173.362 174.900 0.230 0.000 1.067 29 G CA 0.362 45.717 45.100 0.425 0.000 1.251 29 G HN -0.284 8.293 8.290 0.479 0.000 0.560 30 K N 1.683 122.145 120.400 0.104 0.000 2.502 30 K HA 0.221 4.470 4.320 -0.118 0.000 0.257 30 K C -1.615 174.718 176.600 -0.445 0.000 0.938 30 K CA -1.810 54.397 56.287 -0.133 0.000 0.819 30 K CB 4.080 36.648 32.500 0.113 0.000 1.333 30 K HN -0.282 8.030 8.250 0.104 0.000 0.434 31 E N 4.206 124.246 120.200 -0.266 0.000 2.070 31 E HA -0.059 4.081 4.350 -0.349 0.000 0.282 31 E C -0.432 176.054 176.600 -0.190 0.000 1.104 31 E CA 0.105 56.352 56.400 -0.256 0.000 0.876 31 E CB -0.112 29.494 29.700 -0.156 0.000 1.055 31 E HN 0.529 8.774 8.360 -0.192 0.000 0.401 32 G N 4.475 113.127 108.800 -0.246 0.000 2.149 32 G HA2 -0.358 3.515 3.960 -0.119 0.000 0.235 32 G HA3 -0.358 3.555 3.960 -0.078 0.000 0.235 32 G C -0.370 174.534 174.900 0.007 0.000 1.018 32 G CA -0.115 44.916 45.100 -0.115 0.000 0.728 32 G HN 0.437 8.493 8.290 -0.392 -0.002 0.508 33 A N -0.674 122.135 122.820 -0.017 0.000 2.565 33 A HA 0.005 4.729 4.320 0.375 -0.179 0.237 33 A C -1.537 176.245 177.584 0.330 0.000 1.053 33 A CA 0.443 52.654 52.037 0.290 0.000 0.755 33 A CB 0.583 19.945 19.000 0.603 0.000 0.980 33 A HN 0.546 8.434 8.150 -0.344 0.056 0.506 34 F N 5.450 125.476 119.950 0.127 0.000 2.507 34 F HA 0.982 5.726 4.527 0.056 -0.183 0.325 34 F C -1.900 174.015 175.800 0.192 0.000 1.116 34 F CA -2.353 55.693 58.000 0.077 0.000 0.930 34 F CB 3.911 42.881 39.000 -0.049 0.000 1.146 34 F HN 0.843 9.176 8.300 0.289 0.141 0.447 35 M N 6.386 125.619 119.600 -0.612 0.000 2.664 35 M HA 0.455 4.573 4.480 -0.614 -0.007 0.279 35 M C -2.323 173.757 176.300 -0.366 0.000 1.275 35 M CA -1.096 53.876 55.300 -0.547 0.000 0.829 35 M CB 4.882 37.400 32.600 -0.135 0.000 1.727 35 M HN 1.158 9.331 8.290 -0.058 0.082 0.459 36 V N 0.296 120.205 119.914 -0.008 0.000 3.049 36 V HA 0.758 5.211 4.120 0.234 -0.193 0.309 36 V C -2.344 173.688 176.094 -0.103 0.000 1.148 36 V CA -1.787 60.650 62.300 0.228 0.000 0.990 36 V CB 5.211 37.529 31.823 0.826 0.000 1.039 36 V HN 1.124 9.198 8.190 -0.038 0.092 0.430 37 R N 2.777 123.268 120.500 -0.014 0.000 2.512 37 R HA 0.523 4.695 4.340 -0.513 -0.140 0.291 37 R C -1.699 174.683 176.300 0.137 0.000 1.097 37 R CA -1.571 54.429 56.100 -0.167 0.000 0.940 37 R CB 2.803 33.006 30.300 -0.163 0.000 1.198 37 R HN 1.030 9.314 8.270 0.187 0.098 0.429 38 D N 6.618 127.175 120.400 0.262 0.000 2.449 38 D HA -0.263 4.900 4.640 0.873 0.000 0.236 38 D C -1.188 175.284 176.300 0.288 0.000 1.149 38 D CA 1.735 56.075 54.000 0.567 0.000 0.878 38 D CB 0.647 41.839 40.800 0.653 0.000 1.198 38 D HN 0.381 8.745 8.370 -0.010 0.000 0.446 39 S N 2.592 118.461 115.700 0.281 0.000 2.667 39 S HA 0.166 4.717 4.470 0.134 0.000 0.292 39 S C 0.360 175.022 174.600 0.104 0.000 1.126 39 S CA -1.850 56.480 58.200 0.216 0.000 0.881 39 S CB 2.242 65.791 63.200 0.581 0.000 1.132 39 S HN 0.100 8.559 8.310 0.248 0.000 0.492 40 R N 0.465 121.010 120.500 0.075 0.000 2.275 40 R HA 0.033 4.387 4.340 0.023 0.000 0.199 40 R C 0.822 177.122 176.300 0.001 0.000 0.989 40 R CA 0.406 56.524 56.100 0.029 0.000 1.016 40 R CB -0.448 29.866 30.300 0.025 0.000 0.918 40 R HN 0.366 8.686 8.270 0.083 0.000 0.473 41 T N 2.531 117.089 114.554 0.008 0.000 2.689 41 T HA -0.116 4.221 4.350 -0.023 0.000 0.400 41 T C -0.992 173.649 174.700 -0.099 0.000 1.064 41 T CA 1.501 63.572 62.100 -0.048 0.000 1.095 41 T CB 0.461 69.270 68.868 -0.097 0.000 1.149 41 T HN -0.486 7.740 8.240 0.075 0.060 0.522 42 P HA -0.167 4.212 4.420 -0.068 0.000 0.229 42 P C -0.954 176.250 177.300 -0.160 0.000 1.147 42 P CA 1.087 64.120 63.100 -0.112 0.000 0.766 42 P CB -0.155 31.483 31.700 -0.105 0.000 0.775 43 G N -6.128 102.538 108.800 -0.224 0.000 2.148 43 G HA2 -0.220 3.617 3.960 -0.205 0.000 0.157 43 G HA3 -0.220 3.604 3.960 -0.226 0.000 0.157 43 G C -0.889 173.669 174.900 -0.569 0.000 1.012 43 G CA -0.069 44.861 45.100 -0.283 0.000 0.677 43 G HN 0.194 8.196 8.290 -0.213 0.160 0.506 44 T N -2.805 111.371 114.554 -0.630 0.000 2.884 44 T HA -0.029 3.605 4.350 -1.193 0.000 0.277 44 T C -1.989 172.327 174.700 -0.640 0.000 0.976 44 T CA -2.418 59.165 62.100 -0.861 0.000 0.956 44 T CB 2.344 70.766 68.868 -0.744 0.000 1.113 44 T HN -0.574 7.376 8.240 -0.484 0.000 0.554 45 Y N -3.802 116.517 120.300 0.031 0.000 2.567 45 Y HA 0.144 5.016 4.550 0.426 -0.067 0.333 45 Y C -0.001 176.258 175.900 0.600 0.000 1.106 45 Y CA -1.565 56.759 58.100 0.374 0.000 1.157 45 Y CB 2.980 41.748 38.460 0.513 0.000 1.277 45 Y HN 0.148 8.274 8.280 -0.256 0.000 0.490 46 T N 2.666 117.595 114.554 0.625 0.000 2.928 46 T HA 0.473 5.247 4.350 0.587 -0.073 0.284 46 T C -0.538 174.362 174.700 0.332 0.000 1.008 46 T CA -0.122 62.159 62.100 0.303 0.000 1.057 46 T CB 1.196 69.927 68.868 -0.228 0.000 1.018 46 T HN 1.068 9.453 8.240 0.513 0.163 0.493 47 V N 5.942 126.056 119.914 0.333 0.000 2.409 47 V HA 0.273 4.774 4.120 0.400 -0.141 0.290 47 V C -1.355 174.979 176.094 0.399 0.000 1.017 47 V CA -1.623 60.926 62.300 0.416 0.000 0.841 47 V CB 2.661 34.749 31.823 0.442 0.000 1.003 47 V HN 1.124 9.360 8.190 0.307 0.138 0.426 48 S N 8.410 124.294 115.700 0.308 0.000 2.400 48 S HA 0.498 5.364 4.470 0.354 -0.184 0.295 48 S C -0.654 174.112 174.600 0.277 0.000 1.113 48 S CA -0.476 57.905 58.200 0.303 0.000 1.064 48 S CB -0.335 63.017 63.200 0.253 0.000 0.990 48 S HN 1.031 9.327 8.310 0.177 0.120 0.502 49 V N 4.365 124.433 119.914 0.256 0.000 2.334 49 V HA 1.062 5.545 4.120 0.266 -0.204 0.281 49 V C -1.841 174.378 176.094 0.208 0.000 1.016 49 V CA -2.596 59.825 62.300 0.201 0.000 0.832 49 V CB 1.035 32.840 31.823 -0.031 0.000 0.999 49 V HN 1.376 9.583 8.190 0.254 0.136 0.439 50 F N 7.920 127.899 119.950 0.049 0.000 2.551 50 F HA 0.936 5.480 4.527 0.011 -0.011 0.316 50 F C -2.608 173.216 175.800 0.039 0.000 1.089 50 F CA -2.432 55.584 58.000 0.027 0.000 0.915 50 F CB 4.051 43.060 39.000 0.016 0.000 1.186 50 F HN 1.259 9.637 8.300 0.360 0.139 0.456 51 T N 7.495 121.788 114.554 -0.434 0.000 3.078 51 T HA 0.345 4.494 4.350 -0.796 -0.277 0.328 51 T C -0.628 173.892 174.700 -0.300 0.000 0.987 51 T CA -1.112 60.685 62.100 -0.506 0.000 1.049 51 T CB 1.747 70.479 68.868 -0.226 0.000 1.011 51 T HN 0.514 8.598 8.240 -0.076 0.110 0.463 52 K N 4.388 124.576 120.400 -0.353 0.000 2.359 52 K HA -0.346 4.034 4.320 0.099 0.000 0.256 52 K C -1.374 175.206 176.600 -0.033 0.000 1.194 52 K CA 1.498 57.755 56.287 -0.051 0.000 1.234 52 K CB -0.442 32.041 32.500 -0.028 0.000 0.776 52 K HN -0.049 7.785 8.250 -0.693 0.000 0.504 53 A N 3.718 126.548 122.820 0.017 0.000 2.515 53 A HA 0.178 4.500 4.320 0.005 0.000 0.292 53 A C -2.382 175.219 177.584 0.029 0.000 1.065 53 A CA -0.356 51.687 52.037 0.011 0.000 0.641 53 A CB 1.639 20.635 19.000 -0.007 0.000 1.306 53 A HN -0.149 8.001 8.150 0.061 0.036 0.441 54 I N -4.615 115.968 120.570 0.021 0.000 7.007 54 I HA -0.337 3.845 4.170 0.019 0.000 0.126 54 I C -0.805 175.325 176.117 0.022 0.000 1.833 54 I CA 0.333 61.647 61.300 0.023 0.000 2.037 54 I CB -0.308 37.711 38.000 0.031 0.000 3.580 54 I HN 0.006 8.224 8.210 0.014 0.000 0.169 55 I N 3.783 124.363 120.570 0.016 0.000 2.916 55 I HA -0.118 4.061 4.170 0.015 0.000 0.267 55 I C 0.270 176.396 176.117 0.015 0.000 1.263 55 I CA 1.963 63.272 61.300 0.015 0.000 1.471 55 I CB -0.855 37.151 38.000 0.011 0.000 1.089 55 I HN 0.281 8.499 8.210 0.014 0.000 0.468 56 S N -1.768 113.942 115.700 0.016 0.000 2.512 56 S HA 0.077 4.555 4.470 0.013 0.000 0.216 56 S C -0.686 173.925 174.600 0.018 0.000 1.006 56 S CA 0.183 58.392 58.200 0.015 0.000 0.915 56 S CB 0.777 63.985 63.200 0.014 0.000 0.824 56 S HN -0.243 8.012 8.310 0.017 0.065 0.497 57 E N 0.409 120.622 120.200 0.023 0.000 2.656 57 E HA 0.085 4.450 4.350 0.025 0.000 0.395 57 E C -2.883 173.740 176.600 0.039 0.000 1.028 57 E CA 0.668 57.084 56.400 0.027 0.000 0.728 57 E CB 0.594 30.308 29.700 0.024 0.000 1.577 57 E HN -0.625 7.616 8.360 0.024 0.134 0.384 58 N N 2.643 121.370 118.700 0.045 0.000 2.405 58 N HA 0.540 5.369 4.740 0.084 -0.039 0.285 58 N C -2.287 173.271 175.510 0.081 0.000 1.262 58 N CA -1.794 51.298 53.050 0.069 0.000 0.773 58 N CB 1.116 39.638 38.487 0.059 0.000 1.490 58 N HN -0.243 8.159 8.380 0.038 0.000 0.486 59 P HA 0.043 4.634 4.420 0.161 -0.074 0.285 59 P C -1.788 175.646 177.300 0.223 0.000 1.282 59 P CA -0.109 63.129 63.100 0.229 0.000 0.778 59 P CB 1.059 33.070 31.700 0.518 0.000 1.222 60 C N -0.470 119.006 119.300 0.294 0.000 2.345 60 C HA 0.137 4.684 4.460 0.146 0.000 0.323 60 C C -1.650 173.549 174.990 0.348 0.000 1.276 60 C CA -1.743 57.402 59.018 0.212 0.000 1.543 60 C CB 1.402 29.199 27.740 0.095 0.000 2.211 60 C HN 0.206 8.600 8.230 0.304 0.018 0.493 61 I N 6.885 127.563 120.570 0.181 0.000 2.476 61 I HA 0.098 4.560 4.170 0.291 -0.118 0.281 61 I C -1.987 174.053 176.117 -0.128 0.000 1.040 61 I CA -1.399 59.960 61.300 0.098 0.000 1.094 61 I CB 1.188 39.156 38.000 -0.053 0.000 1.219 61 I HN 0.361 8.627 8.210 0.094 0.000 0.450 62 K N 6.480 126.857 120.400 -0.038 0.000 2.164 62 K HA 0.341 4.562 4.320 -0.165 0.000 0.258 62 K C -1.534 175.043 176.600 -0.038 0.000 0.951 62 K CA -2.293 53.977 56.287 -0.028 0.000 0.844 62 K CB 3.389 36.087 32.500 0.331 0.000 1.099 62 K HN 1.050 9.207 8.250 0.095 0.150 0.435 63 H N 5.049 124.188 119.070 0.116 0.000 2.623 63 H HA 0.433 5.289 4.556 0.185 -0.189 0.299 63 H C -0.557 174.783 175.328 0.020 0.000 1.052 63 H CA -1.319 54.786 56.048 0.096 0.000 1.231 63 H CB -0.538 29.214 29.762 -0.017 0.000 1.389 63 H HN 0.417 8.625 8.280 -0.121 0.000 0.469 64 Y N 4.619 124.994 120.300 0.124 0.000 2.335 64 Y HA 0.006 4.599 4.550 0.071 0.000 0.339 64 Y C -0.714 175.274 175.900 0.147 0.000 0.987 64 Y CA -1.046 57.102 58.100 0.080 0.000 1.140 64 Y CB 0.914 39.363 38.460 -0.020 0.000 1.173 64 Y HN 1.378 9.870 8.280 0.581 0.137 0.486 65 H N 5.566 124.691 119.070 0.092 0.000 2.525 65 H HA 0.144 4.878 4.556 0.109 -0.113 0.339 65 H C 0.025 175.373 175.328 0.034 0.000 1.109 65 H CA -1.406 54.678 56.048 0.060 0.000 1.352 65 H CB 1.594 31.351 29.762 -0.008 0.000 1.461 65 H HN 0.491 8.872 8.280 0.170 0.000 0.533 66 I N 4.517 125.148 120.570 0.102 0.000 2.294 66 I HA -0.021 4.279 4.170 0.077 -0.084 0.295 66 I C -0.589 175.390 176.117 -0.230 0.000 1.098 66 I CA -2.769 58.535 61.300 0.006 0.000 1.277 66 I CB -2.397 35.693 38.000 0.150 0.000 1.434 66 I HN 1.132 9.376 8.210 0.256 0.119 0.498 67 K N 8.282 128.492 120.400 -0.317 0.000 2.355 67 K HA -0.088 4.017 4.320 -0.358 0.000 0.270 67 K C -1.286 175.296 176.600 -0.031 0.000 1.003 67 K CA -1.263 54.765 56.287 -0.431 0.000 0.957 67 K CB 1.320 33.087 32.500 -1.222 0.000 0.939 67 K HN 0.896 8.816 8.250 -0.344 0.124 0.482 68 E N 3.268 123.492 120.200 0.040 0.000 2.183 68 E HA 0.354 5.172 4.350 0.468 -0.187 0.271 68 E C -0.957 175.805 176.600 0.270 0.000 0.919 68 E CA -1.040 55.487 56.400 0.213 0.000 0.781 68 E CB 2.603 32.288 29.700 -0.024 0.000 1.140 68 E HN 0.233 8.559 8.360 -0.056 0.000 0.402 69 T N 2.581 117.302 114.554 0.278 0.000 3.089 69 T HA 0.166 4.590 4.350 0.124 0.000 0.340 69 T C -0.230 174.519 174.700 0.082 0.000 1.008 69 T CA -1.577 60.608 62.100 0.141 0.000 1.096 69 T CB 1.068 69.967 68.868 0.051 0.000 1.024 69 T HN 0.921 9.167 8.240 0.347 0.202 0.477 70 N N 6.958 125.701 118.700 0.073 0.000 2.210 70 N HA -0.314 4.465 4.740 0.065 0.000 0.285 70 N C -1.205 174.311 175.510 0.009 0.000 1.277 70 N CA 1.289 54.367 53.050 0.047 0.000 1.131 70 N CB -1.114 37.394 38.487 0.035 0.000 1.495 70 N HN 0.456 8.882 8.380 0.077 0.000 0.483 71 D N 1.908 122.305 120.400 -0.006 0.000 2.481 71 D HA 0.090 4.702 4.640 -0.047 0.000 0.283 71 D C -0.608 175.670 176.300 -0.037 0.000 1.192 71 D CA -0.773 53.202 54.000 -0.043 0.000 1.100 71 D CB 2.770 43.522 40.800 -0.081 0.000 1.166 71 D HN 0.344 8.712 8.370 0.011 0.009 0.584 72 S N -1.670 114.000 115.700 -0.051 0.000 2.356 72 S HA 0.292 4.745 4.470 -0.029 0.000 0.171 72 S C -1.600 172.974 174.600 -0.044 0.000 1.399 72 S CA -1.812 56.364 58.200 -0.039 0.000 1.225 72 S CB 0.797 63.976 63.200 -0.034 0.000 1.271 72 S HN -0.096 8.172 8.310 -0.069 0.000 0.427 73 P HA 0.135 4.535 4.420 -0.032 0.000 0.245 73 P C -0.877 176.381 177.300 -0.070 0.000 1.199 73 P CA -0.078 62.996 63.100 -0.043 0.000 0.807 73 P CB 0.748 32.428 31.700 -0.033 0.000 1.002 74 K N -1.494 118.854 120.400 -0.088 0.000 2.602 74 K HA -0.405 3.812 4.320 -0.127 0.027 0.272 74 K C -0.188 176.360 176.600 -0.086 0.000 0.993 74 K CA 1.789 58.001 56.287 -0.125 0.000 1.067 74 K CB -0.265 32.123 32.500 -0.187 0.000 0.805 74 K HN -0.119 8.046 8.250 -0.079 0.037 0.480 75 R N -4.681 115.790 120.500 -0.049 0.000 3.262 75 R HA 0.266 4.936 4.340 0.137 -0.247 0.076 75 R C 0.319 176.931 176.300 0.521 0.000 0.789 75 R CA -0.053 56.145 56.100 0.162 0.000 2.301 75 R CB 1.642 32.038 30.300 0.158 0.000 1.525 75 R HN 0.286 8.520 8.270 -0.072 -0.007 0.473 76 Y N 1.892 122.318 120.300 0.211 0.000 2.320 76 Y HA 1.133 6.185 4.550 0.221 -0.370 0.324 76 Y C -0.118 176.040 175.900 0.430 0.000 1.190 76 Y CA -3.285 54.979 58.100 0.274 0.000 1.215 76 Y CB 1.001 39.605 38.460 0.239 0.000 1.221 76 Y HN 0.530 8.666 8.280 -0.035 0.123 0.486 77 Y N -5.301 115.197 120.300 0.329 0.000 2.638 77 Y HA 0.374 5.279 4.550 0.461 -0.078 0.334 77 Y C -2.568 173.500 175.900 0.281 0.000 1.182 77 Y CA -1.142 57.143 58.100 0.309 0.000 1.102 77 Y CB 2.734 41.279 38.460 0.140 0.000 1.343 77 Y HN 1.168 9.596 8.280 0.279 0.019 0.463 78 V N -1.775 118.307 119.914 0.281 0.000 2.320 78 V HA 0.476 4.536 4.120 -0.099 0.000 0.257 78 V C -1.958 174.327 176.094 0.319 0.000 0.996 78 V CA -0.926 61.466 62.300 0.152 0.000 0.928 78 V CB -0.167 31.786 31.823 0.217 0.000 1.169 78 V HN 0.523 9.070 8.190 0.594 0.000 0.475 79 A N 3.922 126.916 122.820 0.290 0.000 2.661 79 A HA -0.042 4.427 4.320 0.248 0.000 0.216 79 A C -0.291 177.548 177.584 0.424 0.000 2.797 79 A CA 0.260 52.509 52.037 0.353 0.000 1.653 79 A CB -0.162 19.086 19.000 0.413 0.000 0.190 79 A HN -0.030 8.178 8.150 0.096 0.000 0.629 80 E N -4.595 116.053 120.200 0.747 0.000 2.735 80 E HA -0.451 3.885 4.350 -0.024 0.000 0.261 80 E C -0.569 176.076 176.600 0.075 0.000 1.137 80 E CA 1.662 58.283 56.400 0.367 0.000 0.754 80 E CB -1.875 27.954 29.700 0.215 0.000 1.352 80 E HN 0.165 9.124 8.360 0.997 0.000 0.430 81 K N -3.738 116.802 120.400 0.233 0.000 2.065 81 K HA -0.073 4.137 4.320 -0.183 0.000 0.211 81 K C -0.145 176.226 176.600 -0.381 0.000 1.025 81 K CA 1.691 57.966 56.287 -0.020 0.000 0.948 81 K CB 0.978 33.758 32.500 0.467 0.000 0.798 81 K HN -0.087 8.413 8.250 0.528 0.067 0.450 82 Y N -2.300 117.859 120.300 -0.235 0.000 2.331 82 Y HA 0.121 4.279 4.550 -0.653 0.000 0.334 82 Y C -1.793 173.646 175.900 -0.769 0.000 0.960 82 Y CA -2.629 55.047 58.100 -0.708 0.000 1.130 82 Y CB 1.014 38.718 38.460 -1.261 0.000 1.164 82 Y HN -0.186 8.484 8.280 0.649 0.000 0.458 83 V N -2.952 116.517 119.914 -0.742 0.000 2.612 83 V HA 0.976 5.296 4.120 -0.037 -0.222 0.301 83 V C -1.358 174.185 176.094 -0.919 0.000 1.046 83 V CA -2.045 59.958 62.300 -0.496 0.000 0.946 83 V CB 2.087 33.732 31.823 -0.297 0.000 1.003 83 V HN -0.152 7.612 8.190 -0.709 0.000 0.459 84 F N 1.201 121.173 119.950 0.037 0.000 2.726 84 F HA 0.283 4.762 4.527 -0.080 0.000 0.324 84 F C -0.755 174.853 175.800 -0.321 0.000 1.140 84 F CA -1.147 56.805 58.000 -0.080 0.000 0.964 84 F CB 3.733 42.725 39.000 -0.013 0.000 1.399 84 F HN 0.663 9.007 8.300 0.182 0.066 0.491 85 D N -1.293 119.035 120.400 -0.121 0.000 2.349 85 D HA -0.069 4.181 4.640 -0.651 0.000 0.214 85 D C -1.055 174.962 176.300 -0.472 0.000 1.063 85 D CA 0.361 54.124 54.000 -0.395 0.000 0.847 85 D CB 0.837 41.551 40.800 -0.144 0.000 0.933 85 D HN 0.168 8.583 8.370 0.075 0.000 0.513 86 S N -3.695 111.865 115.700 -0.233 0.000 2.560 86 S HA 0.107 4.744 4.470 0.278 0.000 0.283 86 S C -0.593 174.156 174.600 0.249 0.000 1.141 86 S CA -0.279 57.986 58.200 0.108 0.000 0.902 86 S CB 1.811 65.092 63.200 0.134 0.000 1.104 86 S HN -0.757 7.431 8.310 -0.078 0.075 0.454 87 I N 6.500 127.362 120.570 0.487 0.000 2.248 87 I HA -0.292 4.071 4.170 0.322 0.000 0.248 87 I C -0.534 175.537 176.117 -0.076 0.000 1.107 87 I CA 3.944 65.426 61.300 0.303 0.000 1.373 87 I CB -1.729 36.564 38.000 0.489 0.000 1.055 87 I HN 0.708 9.355 8.210 0.729 0.000 0.418 88 P HA -0.191 4.014 4.420 -0.358 0.000 0.215 88 P C 1.593 178.775 177.300 -0.197 0.000 1.157 88 P CA 3.264 66.198 63.100 -0.276 0.000 0.874 88 P CB -0.884 30.723 31.700 -0.155 0.000 0.790 89 L N -3.015 118.104 121.223 -0.174 0.000 2.044 89 L HA -0.238 3.944 4.340 -0.264 0.000 0.205 89 L C 2.303 178.691 176.870 -0.803 0.000 1.075 89 L CA 3.196 57.834 54.840 -0.337 0.000 0.747 89 L CB -0.947 40.994 42.059 -0.196 0.000 0.903 89 L HN -0.838 7.270 8.230 -0.074 0.077 0.435 90 L N -1.094 119.684 121.223 -0.743 0.000 2.129 90 L HA -0.434 2.445 4.340 -2.435 0.000 0.212 90 L C 1.787 178.430 176.870 -0.380 0.000 1.087 90 L CA 3.365 57.780 54.840 -0.709 0.000 0.757 90 L CB 0.073 42.319 42.059 0.312 0.000 0.896 90 L HN 0.565 8.461 8.230 -0.294 0.158 0.434 91 I N -2.395 117.881 120.570 -0.491 0.000 2.406 91 I HA -0.315 3.338 4.170 -0.862 0.000 0.249 91 I C 2.473 178.263 176.117 -0.545 0.000 1.122 91 I CA 1.430 62.283 61.300 -0.744 0.000 1.431 91 I CB -1.233 36.088 38.000 -1.131 0.000 1.087 91 I HN 0.880 8.578 8.210 -0.427 0.255 0.424 92 Q N -0.265 119.321 119.800 -0.356 0.000 2.135 92 Q HA -0.345 3.997 4.340 0.003 0.000 0.204 92 Q C 2.728 178.610 176.000 -0.196 0.000 0.981 92 Q CA 2.527 58.226 55.803 -0.172 0.000 0.856 92 Q CB -0.779 27.853 28.738 -0.177 0.000 0.902 92 Q HN 0.925 8.736 8.270 -0.369 0.238 0.425 93 Y N 0.486 120.498 120.300 -0.480 0.000 2.314 93 Y HA -0.354 4.029 4.550 -0.277 0.000 0.293 93 Y C 1.314 176.944 175.900 -0.451 0.000 1.129 93 Y CA 3.292 61.132 58.100 -0.433 0.000 1.201 93 Y CB -0.498 37.657 38.460 -0.508 0.000 0.999 93 Y HN 0.762 8.538 8.280 -0.484 0.214 0.541 94 H N -1.210 117.147 119.070 -1.187 0.000 2.525 94 H HA -0.001 3.787 4.556 -1.280 0.000 0.275 94 H C 2.762 177.690 175.328 -0.667 0.000 0.984 94 H CA 3.132 58.492 56.048 -1.147 0.000 1.264 94 H CB 0.455 29.527 29.762 -1.150 0.000 1.432 94 H HN -0.624 7.048 8.280 -0.803 0.126 0.549 95 Q N -0.532 119.034 119.800 -0.391 0.000 2.123 95 Q HA -0.095 4.263 4.340 -0.262 -0.175 0.196 95 Q C 1.849 177.765 176.000 -0.140 0.000 0.958 95 Q CA 2.618 58.292 55.803 -0.214 0.000 0.841 95 Q CB 0.930 29.633 28.738 -0.058 0.000 0.915 95 Q HN 0.616 8.392 8.270 -0.402 0.254 0.455 96 Y N -1.790 118.394 120.300 -0.194 0.000 2.344 96 Y HA -0.269 4.233 4.550 -0.080 0.000 0.261 96 Y C 1.877 177.697 175.900 -0.133 0.000 1.080 96 Y CA 2.956 60.986 58.100 -0.117 0.000 1.151 96 Y CB 0.627 39.043 38.460 -0.073 0.000 1.059 96 Y HN 0.046 8.288 8.280 0.128 0.114 0.490 97 N N -1.731 117.007 118.700 0.063 0.000 2.043 97 N HA -0.269 4.501 4.740 0.050 0.000 0.195 97 N C 0.557 176.005 175.510 -0.104 0.000 1.052 97 N CA 1.780 54.828 53.050 -0.003 0.000 0.891 97 N CB 0.800 39.308 38.487 0.035 0.000 1.078 97 N HN -0.093 8.357 8.380 0.117 0.000 0.532 98 G N -1.275 107.358 108.800 -0.278 0.000 2.273 98 G HA2 -0.111 3.658 3.960 -0.318 0.000 0.208 98 G HA3 -0.111 3.758 3.960 -0.151 0.000 0.208 98 G C -1.891 172.805 174.900 -0.340 0.000 1.779 98 G CA -0.353 44.578 45.100 -0.282 0.000 1.173 98 G HN -0.307 7.721 8.290 -0.437 0.000 0.616 99 G N -0.834 107.514 108.800 -0.752 0.000 2.406 99 G HA2 -0.127 3.665 3.960 -0.280 0.000 0.251 99 G HA3 -0.127 2.914 3.960 -1.533 0.000 0.251 99 G C 0.717 175.639 174.900 0.037 0.000 1.271 99 G CA -0.784 43.963 45.100 -0.588 0.000 0.859 99 G HN -0.204 7.474 8.290 -1.019 0.000 0.540 100 G N 3.432 112.345 108.800 0.189 0.000 2.641 100 G HA2 -0.154 3.868 3.960 0.104 0.000 0.278 100 G HA3 -0.154 3.923 3.960 0.195 0.000 0.278 100 G C -0.738 174.266 174.900 0.174 0.000 0.655 100 G CA 0.522 45.723 45.100 0.168 0.000 2.105 100 G HN 0.396 8.855 8.290 0.281 0.000 0.558 101 L N 2.518 123.787 121.223 0.076 0.000 2.305 101 L HA 0.306 4.735 4.340 0.147 0.000 0.261 101 L C 1.049 177.897 176.870 -0.037 0.000 1.100 101 L CA -2.326 52.495 54.840 -0.032 0.000 1.073 101 L CB 2.149 43.905 42.059 -0.504 0.000 1.656 101 L HN -0.020 8.178 8.230 0.036 0.054 0.536 102 V N -2.687 117.179 119.914 -0.080 0.000 2.944 102 V HA -0.228 3.918 4.120 0.043 0.000 0.265 102 V C -0.219 175.839 176.094 -0.060 0.000 1.125 102 V CA 2.412 64.703 62.300 -0.015 0.000 1.145 102 V CB 0.049 31.883 31.823 0.019 0.000 0.725 102 V HN 0.093 8.144 8.190 -0.231 0.000 0.510 103 T N -4.291 110.200 114.554 -0.105 0.000 5.413 103 T HA -0.137 4.172 4.350 -0.069 0.000 0.332 103 T C -2.133 172.490 174.700 -0.129 0.000 0.996 103 T CA 0.112 62.156 62.100 -0.094 0.000 0.374 103 T CB -0.168 68.649 68.868 -0.085 0.000 0.457 103 T HN -0.499 7.566 8.240 -0.155 0.081 0.200 104 R N -3.578 116.827 120.500 -0.157 0.000 1.558 104 R HA -0.445 3.840 4.340 -0.092 0.000 0.353 104 R C -1.227 174.923 176.300 -0.249 0.000 1.317 104 R CA 0.689 56.684 56.100 -0.175 0.000 1.350 104 R CB -1.415 28.759 30.300 -0.210 0.000 3.705 104 R HN -0.641 7.536 8.270 -0.155 0.000 0.450 105 L N -0.754 120.227 121.223 -0.404 0.000 6.763 105 L HA -0.356 3.782 4.340 -0.336 0.000 0.442 105 L C 1.795 178.578 176.870 -0.144 0.000 1.594 105 L CA 1.077 55.673 54.840 -0.407 0.000 0.600 105 L CB -2.782 38.840 42.059 -0.728 0.000 1.373 105 L HN 0.619 8.533 8.230 -0.527 0.000 0.444 106 R N 1.490 121.959 120.500 -0.053 0.000 2.092 106 R HA -0.218 4.091 4.340 -0.044 0.004 0.231 106 R C -0.583 175.807 176.300 0.150 0.000 1.119 106 R CA 1.482 57.584 56.100 0.004 0.000 0.970 106 R CB 0.605 30.896 30.300 -0.015 0.000 0.864 106 R HN -0.405 7.835 8.270 -0.061 -0.007 0.440 107 Y N -2.895 117.445 120.300 0.066 0.000 2.299 107 Y HA 0.260 4.883 4.550 0.122 0.000 0.327 107 Y C -2.952 173.097 175.900 0.249 0.000 1.187 107 Y CA -2.473 55.702 58.100 0.126 0.000 1.378 107 Y CB 1.408 39.906 38.460 0.063 0.000 1.205 107 Y HN -0.433 7.979 8.280 0.221 0.000 0.441 108 P HA -0.063 4.636 4.420 0.216 -0.149 0.260 108 P C -1.362 175.792 177.300 -0.244 0.000 1.172 108 P CA 0.448 63.619 63.100 0.119 0.000 0.760 108 P CB -0.115 31.928 31.700 0.573 0.000 0.773 109 V N 3.530 123.389 119.914 -0.093 0.000 2.837 109 V HA 0.062 4.162 4.120 -0.034 0.000 0.310 109 V C -0.177 175.868 176.094 -0.082 0.000 1.059 109 V CA -0.680 61.601 62.300 -0.032 0.000 1.004 109 V CB 3.322 35.208 31.823 0.105 0.000 1.045 109 V HN 1.055 9.095 8.190 -0.079 0.103 0.465 110 C N 3.927 123.195 119.300 -0.053 0.000 3.123 110 C HA 0.248 4.647 4.460 -0.101 0.000 0.284 110 C C 0.008 174.969 174.990 -0.049 0.000 1.076 110 C CA -2.541 56.431 59.018 -0.076 0.000 1.416 110 C CB 0.387 28.070 27.740 -0.095 0.000 1.841 110 C HN 0.057 8.284 8.230 -0.004 0.000 0.501 111 G N 0.000 108.767 108.800 -0.056 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.924 3.960 -0.060 0.000 0.244 111 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 111 G HN 0.000 8.249 8.290 -0.068 0.000 0.925