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 2orl_1_A DATA FIRST_RESID -5 DATA SEQUENCE TEFKAXGSAK KGATLFKTRC LQCHTVEKGG PHKVGPNLHG IFGRHSGQAE DATA SEQUENCE GYSYTDANIK KNVLWDENNM SEYLTNPKKY IPGTKMAFGG LKKEKDRNDL DATA SEQUENCE ITYLKKATE 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 -5 T HA 0.000 4.391 4.350 0.069 0.000 0.228 -5 T C 0.000 174.760 174.700 0.099 0.000 1.109 -5 T CA 0.000 62.149 62.100 0.082 0.000 1.349 -5 T CB 0.000 68.901 68.868 0.056 0.000 0.612 -4 E N 3.096 123.357 120.200 0.101 0.000 2.663 -4 E HA 0.182 4.576 4.350 0.074 0.000 0.240 -4 E C -1.447 175.210 176.600 0.095 0.000 1.227 -4 E CA -1.224 55.223 56.400 0.079 0.000 1.528 -4 E CB 0.448 30.173 29.700 0.042 0.000 1.472 -4 E HN 0.086 9.095 8.360 0.098 -0.591 0.433 -3 F N 0.222 120.180 119.950 0.014 0.000 2.545 -3 F HA -0.175 4.677 4.527 0.020 -0.314 0.348 -3 F C -1.080 174.726 175.800 0.009 0.000 1.163 -3 F CA 1.248 59.256 58.000 0.013 0.000 1.331 -3 F CB 0.853 39.858 39.000 0.009 0.000 1.138 -3 F HN -0.305 8.078 8.300 0.271 0.080 0.602 -2 K N 8.089 127.813 120.400 -1.127 0.000 2.565 -2 K HA 0.118 4.110 4.320 -0.547 0.000 0.251 -2 K C -1.829 174.137 176.600 -1.057 0.000 0.956 -2 K CA -0.943 54.872 56.287 -0.788 0.000 0.809 -2 K CB 3.238 35.525 32.500 -0.354 0.000 1.267 -2 K HN 0.048 7.423 8.250 -1.655 -0.118 0.438 2 S N -0.110 115.610 115.700 0.033 0.000 2.535 2 S HA 0.228 4.727 4.470 0.048 0.000 0.272 2 S C 0.366 175.003 174.600 0.062 0.000 1.149 2 S CA -0.247 57.977 58.200 0.040 0.000 0.888 2 S CB 3.572 66.781 63.200 0.015 0.000 1.110 2 S HN 0.211 8.939 8.310 0.037 -0.396 0.463 3 A N 3.659 126.536 122.820 0.096 0.000 1.927 3 A HA -0.298 4.205 4.320 0.305 0.000 0.220 3 A C 1.381 178.962 177.584 -0.005 0.000 1.185 3 A CA 3.465 55.599 52.037 0.161 0.000 0.639 3 A CB -0.288 18.829 19.000 0.194 0.000 0.820 3 A HN 0.656 8.857 8.150 0.085 0.000 0.451 4 K N -4.943 115.445 120.400 -0.020 0.000 2.555 4 K HA -0.144 4.117 4.320 -0.098 0.000 0.193 4 K C 0.778 177.328 176.600 -0.083 0.000 1.032 4 K CA 1.800 58.048 56.287 -0.063 0.000 1.004 4 K CB -0.562 31.919 32.500 -0.030 0.000 0.804 4 K HN 0.196 8.438 8.250 0.009 0.012 0.496 5 K N -2.319 118.034 120.400 -0.077 0.000 2.353 5 K HA 0.369 4.654 4.320 -0.060 0.000 0.206 5 K C 1.689 178.239 176.600 -0.082 0.000 1.191 5 K CA 1.362 57.612 56.287 -0.061 0.000 0.897 5 K CB 1.601 34.087 32.500 -0.023 0.000 1.283 5 K HN -0.308 7.816 8.250 -0.059 0.090 0.477 6 G N -0.487 108.272 108.800 -0.067 0.000 2.442 6 G HA2 -0.278 3.704 3.960 0.035 0.000 0.219 6 G HA3 -0.278 3.839 3.960 0.080 -0.108 0.219 6 G C 0.623 175.371 174.900 -0.253 0.000 1.141 6 G CA 2.310 47.389 45.100 -0.035 0.000 0.763 6 G HN -0.397 7.964 8.290 -0.025 -0.086 0.554 7 A N 1.082 123.452 122.820 -0.750 0.000 1.883 7 A HA -0.357 3.157 4.320 -1.343 0.000 0.217 7 A C 1.534 178.933 177.584 -0.308 0.000 1.186 7 A CA 3.795 55.236 52.037 -0.994 0.000 0.624 7 A CB -0.969 17.354 19.000 -1.128 0.000 0.822 7 A HN -0.441 7.283 8.150 -0.693 0.010 0.444 8 T N -1.699 112.738 114.554 -0.194 0.000 2.737 8 T HA -0.388 3.921 4.350 -0.068 0.000 0.269 8 T C 1.388 176.076 174.700 -0.020 0.000 1.040 8 T CA 3.296 65.349 62.100 -0.078 0.000 1.142 8 T CB -0.982 67.852 68.868 -0.057 0.000 0.861 8 T HN -0.174 7.934 8.240 -0.220 0.000 0.456 9 L N -0.940 120.283 121.223 -0.000 0.000 2.007 9 L HA -0.183 4.181 4.340 0.040 0.000 0.205 9 L C 2.327 179.243 176.870 0.076 0.000 1.073 9 L CA 2.173 57.042 54.840 0.048 0.000 0.744 9 L CB -0.301 41.798 42.059 0.066 0.000 0.898 9 L HN -0.962 7.235 8.230 -0.030 0.015 0.435 10 F N 1.163 121.085 119.950 -0.046 0.000 2.154 10 F HA -0.366 4.133 4.527 -0.047 0.000 0.301 10 F C 1.462 177.249 175.800 -0.022 0.000 1.087 10 F CA 2.991 60.975 58.000 -0.027 0.000 1.274 10 F CB 0.211 39.239 39.000 0.048 0.000 1.009 10 F HN -0.136 8.292 8.300 0.213 0.000 0.485 11 K N -5.788 114.737 120.400 0.209 0.000 2.504 11 K HA -0.178 4.263 4.320 0.202 0.000 0.195 11 K C 0.242 176.868 176.600 0.043 0.000 1.036 11 K CA 2.122 58.488 56.287 0.131 0.000 0.984 11 K CB 0.172 32.715 32.500 0.071 0.000 0.788 11 K HN 0.058 8.386 8.250 0.161 0.018 0.488 12 T N -3.930 110.635 114.554 0.019 0.000 3.399 12 T HA 0.155 4.514 4.350 0.014 0.000 0.305 12 T C -0.764 173.954 174.700 0.031 0.000 0.983 12 T CA 0.075 62.186 62.100 0.018 0.000 0.967 12 T CB 0.367 69.248 68.868 0.021 0.000 1.186 12 T HN -0.380 7.694 8.240 0.023 0.180 0.504 13 R N -2.593 117.898 120.500 -0.015 0.000 2.871 13 R HA 0.421 4.894 4.340 0.221 0.000 0.176 13 R C -0.745 175.424 176.300 -0.217 0.000 0.830 13 R CA 0.629 56.756 56.100 0.044 0.000 1.160 13 R CB 1.929 32.267 30.300 0.064 0.000 1.614 13 R HN -0.552 7.671 8.270 -0.079 0.000 0.596 14 C N -2.393 116.597 119.300 -0.516 0.000 2.800 14 C HA 0.279 4.384 4.460 -0.592 0.000 0.379 14 C C 1.161 175.850 174.990 -0.501 0.000 1.304 14 C CA 0.117 58.670 59.018 -0.774 0.000 1.960 14 C CB 2.189 28.942 27.740 -1.645 0.000 2.599 14 C HN -0.038 7.787 8.230 -0.484 0.114 0.578 15 L N 1.812 122.825 121.223 -0.350 0.000 2.081 15 L HA -0.396 4.084 4.340 0.034 -0.120 0.212 15 L C 1.121 177.967 176.870 -0.040 0.000 1.080 15 L CA 3.458 58.262 54.840 -0.060 0.000 0.754 15 L CB -0.115 41.972 42.059 0.047 0.000 0.893 15 L HN 0.419 8.432 8.230 -0.362 0.000 0.433 16 Q N -3.591 116.177 119.800 -0.053 0.000 2.197 16 Q HA -0.400 3.931 4.340 -0.015 0.000 0.211 16 Q C 0.822 176.792 176.000 -0.049 0.000 0.993 16 Q CA 2.667 58.452 55.803 -0.030 0.000 0.883 16 Q CB -0.842 27.891 28.738 -0.009 0.000 0.916 16 Q HN 0.470 8.685 8.270 -0.069 0.013 0.418 17 C N -5.308 113.934 119.300 -0.095 0.000 3.095 17 C HA 0.230 4.620 4.460 -0.118 0.000 0.472 17 C C 0.418 175.275 174.990 -0.222 0.000 1.348 17 C CA -0.575 58.341 59.018 -0.169 0.000 2.206 17 C CB 1.603 29.193 27.740 -0.249 0.000 3.088 17 C HN -0.698 7.442 8.230 -0.105 0.026 0.599 18 H N 1.914 120.916 119.070 -0.113 0.000 2.523 18 H HA 0.502 5.001 4.556 -0.096 0.000 0.345 18 H C -0.304 175.029 175.328 0.007 0.000 1.261 18 H CA 0.046 56.048 56.048 -0.077 0.000 1.343 18 H CB 2.628 32.336 29.762 -0.091 0.000 1.650 18 H HN -0.109 8.144 8.280 -0.045 0.000 0.591 19 T N -0.256 114.422 114.554 0.207 0.000 2.840 19 T HA 0.267 4.696 4.350 0.132 0.000 0.287 19 T C -0.419 174.341 174.700 0.099 0.000 0.991 19 T CA -0.834 61.335 62.100 0.115 0.000 0.964 19 T CB 1.474 70.338 68.868 -0.007 0.000 0.954 19 T HN 0.098 8.484 8.240 0.244 0.000 0.438 20 V N 3.628 123.576 119.914 0.057 0.000 2.719 20 V HA -0.222 3.753 4.120 -0.243 0.000 0.252 20 V C -0.721 175.173 176.094 -0.333 0.000 1.065 20 V CA 1.309 63.488 62.300 -0.201 0.000 1.086 20 V CB 0.694 32.319 31.823 -0.329 0.000 0.700 20 V HN 0.488 8.749 8.190 0.117 0.000 0.467 21 E N -2.984 117.028 120.200 -0.313 0.000 2.396 21 E HA 0.184 3.751 4.350 -1.305 0.000 0.251 21 E C -0.754 175.715 176.600 -0.219 0.000 0.949 21 E CA -2.063 53.997 56.400 -0.566 0.000 0.834 21 E CB 0.566 30.044 29.700 -0.370 0.000 1.309 21 E HN -0.617 7.607 8.360 -0.173 0.033 0.405 22 K N -1.646 118.725 120.400 -0.048 0.000 2.570 22 K HA 0.079 4.423 4.320 0.040 0.000 0.210 22 K C 0.132 176.729 176.600 -0.006 0.000 1.048 22 K CA -0.807 55.527 56.287 0.079 0.000 1.167 22 K CB -0.305 32.331 32.500 0.227 0.000 0.892 22 K HN 0.249 8.424 8.250 -0.125 0.000 0.480 23 G N -2.155 106.619 108.800 -0.043 0.000 2.850 23 G HA2 0.191 4.138 3.960 -0.021 0.000 0.211 23 G HA3 0.191 4.131 3.960 -0.033 0.000 0.211 23 G C -0.151 174.723 174.900 -0.043 0.000 1.124 23 G CA -0.042 45.037 45.100 -0.035 0.000 0.769 23 G HN -0.216 8.276 8.290 -0.069 -0.244 0.535 24 G N 2.250 111.014 108.800 -0.059 0.000 2.353 24 G HA2 0.296 4.233 3.960 -0.037 0.000 0.284 24 G HA3 0.296 4.227 3.960 -0.048 0.000 0.284 24 G C -2.189 172.652 174.900 -0.097 0.000 1.172 24 G CA -2.070 42.995 45.100 -0.057 0.000 0.854 24 G HN -0.579 7.870 8.290 -0.067 -0.199 0.485 25 P HA -0.002 4.365 4.420 -0.089 0.000 0.270 25 P C -1.089 176.169 177.300 -0.070 0.000 1.223 25 P CA -0.648 62.418 63.100 -0.058 0.000 0.785 25 P CB 1.140 32.849 31.700 0.014 0.000 0.923 26 H N 1.277 120.345 119.070 -0.003 0.000 3.138 26 H HA -0.166 4.312 4.556 -0.130 0.000 0.275 26 H C -0.330 174.964 175.328 -0.057 0.000 0.997 26 H CA 1.301 57.307 56.048 -0.070 0.000 1.460 26 H CB -0.743 29.008 29.762 -0.017 0.000 1.524 26 H HN 0.125 8.467 8.280 0.103 0.000 0.532 27 K N 5.527 125.917 120.400 -0.017 0.000 2.958 27 K HA 0.076 4.411 4.320 0.025 0.000 0.304 27 K C 1.221 177.800 176.600 -0.035 0.000 0.995 27 K CA -0.581 55.695 56.287 -0.020 0.000 1.492 27 K CB 0.858 33.332 32.500 -0.043 0.000 1.842 27 K HN -0.163 8.044 8.250 -0.071 0.000 0.725 28 V N -2.389 117.486 119.914 -0.065 0.000 2.720 28 V HA -0.155 3.981 4.120 0.028 0.000 0.256 28 V C 0.491 176.496 176.094 -0.148 0.000 1.082 28 V CA 1.815 64.085 62.300 -0.051 0.000 1.101 28 V CB -0.564 31.227 31.823 -0.054 0.000 0.693 28 V HN 0.333 8.482 8.190 -0.068 0.000 0.479 29 G N -2.336 106.230 108.800 -0.390 0.000 2.533 29 G HA2 0.451 4.076 3.960 -0.559 0.000 0.304 29 G HA3 0.451 3.705 3.960 -1.177 0.000 0.304 29 G C -3.189 171.259 174.900 -0.754 0.000 1.263 29 G CA -2.445 42.219 45.100 -0.727 0.000 0.964 29 G HN -0.485 7.480 8.290 -0.333 0.124 0.479 30 P HA -0.013 4.077 4.420 -0.549 0.000 0.274 30 P C -0.965 176.419 177.300 0.140 0.000 1.260 30 P CA -1.242 61.607 63.100 -0.419 0.000 0.793 30 P CB 1.388 32.901 31.700 -0.312 0.000 1.048 31 N N -0.495 118.330 118.700 0.208 0.000 2.497 31 N HA -0.099 4.673 4.740 0.053 0.000 0.271 31 N C 0.424 175.982 175.510 0.080 0.000 1.142 31 N CA 0.714 53.809 53.050 0.075 0.000 0.965 31 N CB 0.768 39.209 38.487 -0.076 0.000 1.077 31 N HN 0.209 8.853 8.380 0.440 0.000 0.462 32 L N 1.571 122.795 121.223 0.003 0.000 2.554 32 L HA 0.106 4.334 4.340 -0.187 0.000 0.225 32 L C -0.632 176.159 176.870 -0.132 0.000 1.104 32 L CA -0.953 53.801 54.840 -0.144 0.000 0.866 32 L CB 0.662 42.580 42.059 -0.235 0.000 1.047 32 L HN -0.344 7.904 8.230 0.030 0.000 0.468 33 H N 2.077 121.049 119.070 -0.162 0.000 3.412 33 H HA -0.231 4.205 4.556 -0.201 0.000 0.240 33 H C 0.246 175.507 175.328 -0.111 0.000 1.213 33 H CA 1.375 57.330 56.048 -0.155 0.000 1.497 33 H CB -0.973 28.718 29.762 -0.119 0.000 1.619 33 H HN -0.877 7.568 8.280 0.078 -0.119 0.508 34 G N 5.054 113.729 108.800 -0.208 0.000 2.183 34 G HA2 -0.336 3.521 3.960 -0.172 0.000 0.168 34 G HA3 -0.336 3.493 3.960 -0.219 0.000 0.168 34 G C 0.464 175.288 174.900 -0.126 0.000 1.008 34 G CA 0.070 45.053 45.100 -0.194 0.000 0.677 34 G HN 0.125 8.319 8.290 -0.159 0.000 0.498 35 I N -3.875 116.558 120.570 -0.228 0.000 2.315 35 I HA -0.174 3.966 4.170 -0.050 0.000 0.248 35 I C -0.499 175.569 176.117 -0.082 0.000 1.117 35 I CA 2.485 63.658 61.300 -0.212 0.000 1.404 35 I CB 0.016 37.708 38.000 -0.513 0.000 1.071 35 I HN -0.604 7.423 8.210 -0.306 0.000 0.419 36 F N 0.699 120.644 119.950 -0.010 0.000 2.539 36 F HA -0.288 4.477 4.527 0.072 -0.195 0.393 36 F C 1.473 177.271 175.800 -0.003 0.000 1.032 36 F CA 1.370 59.377 58.000 0.012 0.000 1.120 36 F CB -1.677 37.302 39.000 -0.035 0.000 1.014 36 F HN -0.384 7.667 8.300 -0.414 0.000 0.546 37 G N 4.350 113.270 108.800 0.200 0.000 2.195 37 G HA2 -0.366 3.604 3.960 0.017 0.000 0.224 37 G HA3 -0.366 3.622 3.960 0.047 0.000 0.224 37 G C -0.820 174.044 174.900 -0.059 0.000 0.990 37 G CA -0.277 44.851 45.100 0.047 0.000 0.639 37 G HN 0.447 8.901 8.290 0.274 0.000 0.514 38 R N -0.789 119.692 120.500 -0.031 0.000 2.856 38 R HA 0.305 4.546 4.340 -0.164 0.000 0.258 38 R C -1.582 174.553 176.300 -0.274 0.000 1.066 38 R CA -2.624 53.415 56.100 -0.101 0.000 1.045 38 R CB 3.436 33.773 30.300 0.062 0.000 1.178 38 R HN -0.245 8.015 8.270 0.084 0.060 0.499 39 H N -1.234 117.803 119.070 -0.055 0.000 2.495 39 H HA 0.634 5.133 4.556 -0.342 -0.148 0.350 39 H C 0.754 175.945 175.328 -0.229 0.000 1.202 39 H CA -0.763 55.156 56.048 -0.215 0.000 1.322 39 H CB 1.294 30.952 29.762 -0.173 0.000 1.544 39 H HN 0.184 8.521 8.280 0.095 0.000 0.565 40 S N 1.290 116.794 115.700 -0.328 0.000 2.558 40 S HA -0.157 4.438 4.470 0.207 0.000 0.288 40 S C 0.708 175.160 174.600 -0.247 0.000 1.318 40 S CA 1.277 59.356 58.200 -0.201 0.000 1.056 40 S CB 0.313 63.311 63.200 -0.337 0.000 0.853 40 S HN -0.108 7.922 8.310 -0.455 0.006 0.505 41 G N 2.219 110.684 108.800 -0.558 0.000 2.291 41 G HA2 -0.248 1.794 3.960 -3.197 0.000 0.271 41 G HA3 -0.248 3.296 3.960 -0.732 -0.024 0.271 41 G C -0.642 173.937 174.900 -0.536 0.000 1.099 41 G CA 0.393 44.771 45.100 -1.203 0.000 0.919 41 G HN 0.470 8.498 8.290 -0.436 0.000 0.496 42 Q N -2.105 117.571 119.800 -0.207 0.000 2.135 42 Q HA 0.057 4.443 4.340 0.077 0.000 0.231 42 Q C -0.748 175.393 176.000 0.235 0.000 0.817 42 Q CA -1.355 54.494 55.803 0.076 0.000 1.073 42 Q CB 0.844 29.628 28.738 0.077 0.000 1.176 42 Q HN -0.016 8.130 8.270 -0.207 0.000 0.478 43 A N 0.656 123.764 122.820 0.480 0.000 2.520 43 A HA -0.064 4.461 4.320 0.342 0.000 0.245 43 A C 0.009 177.774 177.584 0.302 0.000 1.072 43 A CA 0.328 52.620 52.037 0.424 0.000 0.761 43 A CB 0.461 19.736 19.000 0.458 0.000 1.004 43 A HN -0.305 8.328 8.150 0.805 0.000 0.499 44 E N 4.635 125.013 120.200 0.297 0.000 1.774 44 E HA -0.186 4.269 4.350 0.175 0.000 0.265 44 E C 0.316 177.097 176.600 0.303 0.000 1.207 44 E CA 0.666 57.210 56.400 0.240 0.000 1.054 44 E CB -2.191 27.618 29.700 0.181 0.000 1.074 44 E HN 0.549 9.094 8.360 0.308 0.000 0.433 45 G N 2.610 111.480 108.800 0.116 0.000 2.151 45 G HA2 -0.311 3.665 3.960 0.026 0.000 0.156 45 G HA3 -0.311 3.721 3.960 0.119 0.000 0.156 45 G C -1.556 173.193 174.900 -0.252 0.000 1.017 45 G CA -0.438 44.667 45.100 0.008 0.000 0.686 45 G HN -0.044 8.274 8.290 0.104 0.034 0.503 46 Y N 0.187 120.225 120.300 -0.436 0.000 2.479 46 Y HA 0.164 4.473 4.550 -0.401 0.000 0.338 46 Y C -1.874 173.841 175.900 -0.308 0.000 1.055 46 Y CA -0.784 57.021 58.100 -0.491 0.000 1.023 46 Y CB 2.517 40.490 38.460 -0.812 0.000 1.287 46 Y HN -0.823 7.423 8.280 -0.056 0.000 0.447 47 S N 6.054 121.343 115.700 -0.684 0.000 2.586 47 S HA 0.179 4.581 4.470 -0.113 0.000 0.274 47 S C -1.429 172.887 174.600 -0.473 0.000 1.281 47 S CA -0.044 57.911 58.200 -0.409 0.000 1.035 47 S CB 1.242 64.233 63.200 -0.350 0.000 0.962 47 S HN 0.038 7.733 8.310 -1.026 0.000 0.512 48 Y N 0.118 120.398 120.300 -0.033 0.000 2.621 48 Y HA 0.192 4.809 4.550 0.111 0.000 0.334 48 Y C -0.119 175.792 175.900 0.019 0.000 1.074 48 Y CA -0.908 57.226 58.100 0.055 0.000 1.149 48 Y CB 2.787 41.306 38.460 0.099 0.000 1.302 48 Y HN 0.074 8.470 8.280 0.194 0.000 0.501 49 T N -2.176 112.514 114.554 0.225 0.000 2.828 49 T HA 0.090 4.487 4.350 0.078 0.000 0.290 49 T C 0.838 175.593 174.700 0.091 0.000 1.019 49 T CA -1.423 60.750 62.100 0.122 0.000 1.031 49 T CB 2.205 71.145 68.868 0.121 0.000 1.001 49 T HN 0.246 8.672 8.240 0.310 0.000 0.531 50 D N 2.251 122.682 120.400 0.051 0.000 2.182 50 D HA -0.399 4.254 4.640 0.022 0.000 0.201 50 D C 1.058 177.366 176.300 0.014 0.000 0.986 50 D CA 3.309 57.324 54.000 0.026 0.000 0.847 50 D CB -0.074 40.736 40.800 0.015 0.000 0.942 50 D HN 0.566 8.963 8.370 0.046 0.000 0.467 51 A N -2.358 120.476 122.820 0.023 0.000 1.975 51 A HA -0.140 4.166 4.320 -0.024 0.000 0.215 51 A C 0.732 178.303 177.584 -0.022 0.000 1.170 51 A CA 2.212 54.248 52.037 -0.001 0.000 0.656 51 A CB -0.614 18.397 19.000 0.018 0.000 0.821 51 A HN 0.179 8.329 8.150 0.044 0.026 0.449 52 N N -1.122 117.594 118.700 0.027 0.000 2.216 52 N HA -0.184 4.526 4.740 -0.050 0.000 0.183 52 N C 1.691 177.152 175.510 -0.081 0.000 1.017 52 N CA 2.831 55.881 53.050 -0.000 0.000 0.861 52 N CB 0.486 39.055 38.487 0.136 0.000 0.986 52 N HN -0.712 7.712 8.380 0.074 0.000 0.428 53 I N 0.720 121.262 120.570 -0.048 0.000 2.094 53 I HA -0.435 3.661 4.170 -0.124 0.000 0.234 53 I C 2.194 178.254 176.117 -0.095 0.000 1.063 53 I CA 3.510 64.762 61.300 -0.079 0.000 1.328 53 I CB 0.023 38.007 38.000 -0.028 0.000 1.058 53 I HN -0.548 7.667 8.210 0.008 0.000 0.400 54 K N -0.958 119.397 120.400 -0.075 0.000 2.318 54 K HA -0.363 3.910 4.320 -0.079 0.000 0.204 54 K C 1.166 177.695 176.600 -0.118 0.000 1.044 54 K CA 2.900 59.137 56.287 -0.084 0.000 0.932 54 K CB -0.559 31.902 32.500 -0.065 0.000 0.734 54 K HN -0.386 7.834 8.250 -0.051 0.000 0.473 55 K N -2.871 117.437 120.400 -0.154 0.000 2.137 55 K HA -0.117 4.073 4.320 -0.216 0.000 0.202 55 K C 0.325 176.801 176.600 -0.208 0.000 1.052 55 K CA 0.063 56.218 56.287 -0.220 0.000 0.961 55 K CB 0.262 32.579 32.500 -0.305 0.000 0.741 55 K HN -0.726 7.231 8.250 -0.140 0.209 0.452 56 N N -1.637 116.948 118.700 -0.191 0.000 2.701 56 N HA -0.432 4.277 4.740 -0.149 -0.059 0.257 56 N C -0.887 174.536 175.510 -0.145 0.000 0.969 56 N CA 1.382 54.344 53.050 -0.146 0.000 0.786 56 N CB -1.272 37.133 38.487 -0.136 0.000 0.917 56 N HN -0.259 8.012 8.380 -0.183 0.000 0.541 57 V N -1.838 117.859 119.914 -0.361 0.000 2.585 57 V HA -0.199 3.780 4.120 -0.235 0.000 0.296 57 V C -0.494 175.233 176.094 -0.612 0.000 1.035 57 V CA 0.981 63.009 62.300 -0.452 0.000 1.084 57 V CB 1.246 32.733 31.823 -0.561 0.000 0.953 57 V HN -0.686 7.230 8.190 -0.433 0.014 0.483 58 L N 9.144 130.139 121.223 -0.381 0.000 2.363 58 L HA 0.100 4.263 4.340 -0.582 -0.173 0.286 58 L C -0.395 176.332 176.870 -0.237 0.000 1.106 58 L CA -0.356 54.245 54.840 -0.399 0.000 0.859 58 L CB -0.248 41.645 42.059 -0.278 0.000 1.223 58 L HN 0.052 8.142 8.230 -0.234 0.000 0.446 59 W N 7.149 128.399 121.300 -0.084 0.000 2.804 59 W HA -0.115 4.852 4.660 0.025 -0.292 0.360 59 W C -0.467 176.139 176.519 0.145 0.000 1.386 59 W CA -0.604 56.746 57.345 0.008 0.000 1.407 59 W CB -0.913 28.500 29.460 -0.078 0.000 1.534 59 W HN 0.447 8.416 8.180 -0.351 0.000 0.552 60 D N 3.880 124.498 120.400 0.363 0.000 2.650 60 D HA 0.133 4.877 4.640 0.173 0.000 0.255 60 D C 0.526 176.916 176.300 0.150 0.000 1.135 60 D CA -1.863 52.252 54.000 0.192 0.000 1.099 60 D CB 2.606 43.433 40.800 0.046 0.000 1.273 60 D HN -0.539 8.231 8.370 0.335 -0.199 0.628 61 E N -1.430 118.692 120.200 -0.130 0.000 2.017 61 E HA -0.329 3.801 4.350 -0.366 0.000 0.193 61 E C 1.461 177.965 176.600 -0.159 0.000 0.997 61 E CA 4.237 60.456 56.400 -0.301 0.000 0.804 61 E CB 0.139 29.525 29.700 -0.523 0.000 0.757 61 E HN 0.352 8.618 8.360 -0.158 0.000 0.448 62 N N -3.121 115.506 118.700 -0.122 0.000 2.173 62 N HA -0.234 4.491 4.740 -0.026 0.000 0.184 62 N C 1.902 177.451 175.510 0.064 0.000 1.025 62 N CA 2.523 55.554 53.050 -0.031 0.000 0.852 62 N CB 0.126 38.590 38.487 -0.038 0.000 0.998 62 N HN -0.731 7.831 8.380 -0.139 -0.265 0.427 63 N N 1.355 120.104 118.700 0.082 0.000 2.091 63 N HA -0.419 4.356 4.740 0.059 0.000 0.193 63 N C 1.410 177.091 175.510 0.285 0.000 1.021 63 N CA 3.347 56.473 53.050 0.126 0.000 0.862 63 N CB 0.118 38.659 38.487 0.091 0.000 1.018 63 N HN 0.291 9.171 8.380 0.048 -0.471 0.429 64 M N -0.355 119.483 119.600 0.398 0.000 2.144 64 M HA -0.384 4.522 4.480 0.710 0.000 0.260 64 M C 1.886 178.384 176.300 0.329 0.000 1.067 64 M CA 3.830 59.401 55.300 0.453 0.000 1.095 64 M CB -0.063 32.747 32.600 0.350 0.000 1.365 64 M HN -0.608 7.897 8.290 0.360 0.000 0.406 65 S N -1.124 114.714 115.700 0.229 0.000 2.383 65 S HA -0.374 4.202 4.470 0.176 0.000 0.227 65 S C 1.330 176.015 174.600 0.143 0.000 1.026 65 S CA 4.257 62.562 58.200 0.174 0.000 0.981 65 S CB -0.620 62.668 63.200 0.148 0.000 0.818 65 S HN -0.407 8.019 8.310 0.206 0.007 0.472 66 E N 3.005 123.270 120.200 0.108 0.000 2.065 66 E HA -0.387 3.945 4.350 -0.030 0.000 0.201 66 E C 1.867 178.470 176.600 0.005 0.000 1.016 66 E CA 3.075 59.466 56.400 -0.015 0.000 0.818 66 E CB -0.308 29.313 29.700 -0.132 0.000 0.749 66 E HN -0.637 7.708 8.360 0.121 0.089 0.453 67 Y N -0.927 119.383 120.300 0.016 0.000 2.286 67 Y HA -0.173 4.451 4.550 0.124 0.000 0.293 67 Y C 2.078 178.096 175.900 0.197 0.000 1.124 67 Y CA 2.535 60.743 58.100 0.181 0.000 1.178 67 Y CB 0.336 39.088 38.460 0.487 0.000 1.010 67 Y HN -0.909 7.581 8.280 0.350 0.000 0.536 68 L N -0.634 120.700 121.223 0.185 0.000 2.079 68 L HA -0.511 3.820 4.340 -0.014 0.000 0.210 68 L C 1.827 178.734 176.870 0.061 0.000 1.081 68 L CA 2.976 57.860 54.840 0.074 0.000 0.752 68 L CB -0.380 41.754 42.059 0.126 0.000 0.896 68 L HN -0.236 8.112 8.230 0.308 0.067 0.433 69 T N -3.357 111.236 114.554 0.064 0.000 2.759 69 T HA -0.381 4.008 4.350 0.066 0.000 0.269 69 T C -0.540 174.174 174.700 0.023 0.000 1.042 69 T CA 4.475 66.605 62.100 0.050 0.000 1.140 69 T CB 0.157 69.050 68.868 0.043 0.000 0.864 69 T HN -0.037 8.250 8.240 0.080 0.000 0.455 70 N N -1.947 116.753 118.700 -0.001 0.000 2.827 70 N HA 0.423 5.153 4.740 -0.017 0.000 0.240 70 N C -2.530 172.960 175.510 -0.033 0.000 1.352 70 N CA -1.895 51.151 53.050 -0.006 0.000 0.760 70 N CB 1.500 40.006 38.487 0.031 0.000 1.426 70 N HN -0.872 7.506 8.380 -0.003 0.000 0.561 71 P HA -0.116 3.872 4.420 -0.720 0.000 0.218 71 P C 1.355 178.698 177.300 0.071 0.000 1.149 71 P CA 2.089 64.970 63.100 -0.365 0.000 0.817 71 P CB 0.706 32.105 31.700 -0.502 0.000 0.785 72 K N -2.677 117.760 120.400 0.061 0.000 2.097 72 K HA -0.198 4.193 4.320 0.119 0.000 0.205 72 K C 2.239 178.912 176.600 0.121 0.000 1.050 72 K CA 2.239 58.584 56.287 0.097 0.000 0.938 72 K CB -0.616 31.920 32.500 0.059 0.000 0.718 72 K HN -0.387 7.928 8.250 0.014 -0.057 0.442 73 K N -1.468 119.010 120.400 0.129 0.000 2.103 73 K HA -0.198 4.191 4.320 0.115 0.000 0.204 73 K C 1.902 178.646 176.600 0.240 0.000 1.052 73 K CA 2.159 58.535 56.287 0.148 0.000 0.945 73 K CB -0.312 32.259 32.500 0.118 0.000 0.722 73 K HN -0.636 7.937 8.250 0.106 -0.260 0.443 74 Y N -1.793 118.590 120.300 0.138 0.000 2.243 74 Y HA -0.090 4.538 4.550 0.131 0.000 0.293 74 Y C 0.292 176.304 175.900 0.187 0.000 1.124 74 Y CA 1.854 60.064 58.100 0.183 0.000 1.159 74 Y CB 1.812 40.454 38.460 0.304 0.000 1.008 74 Y HN -0.690 7.816 8.280 0.376 0.000 0.527 75 I N -1.666 119.053 120.570 0.249 0.000 2.555 75 I HA 0.414 4.578 4.170 -0.010 0.000 0.275 75 I C -2.620 173.586 176.117 0.148 0.000 1.082 75 I CA -3.113 58.270 61.300 0.140 0.000 1.167 75 I CB 1.290 39.446 38.000 0.258 0.000 1.312 75 I HN -0.210 8.235 8.210 0.391 0.000 0.493 76 P HA 0.060 4.663 4.420 0.087 -0.131 0.270 76 P C 0.302 177.645 177.300 0.072 0.000 1.242 76 P CA 0.308 63.454 63.100 0.076 0.000 0.768 76 P CB -0.406 31.325 31.700 0.051 0.000 0.820 77 G N 3.781 112.629 108.800 0.080 0.000 2.195 77 G HA2 -0.267 3.730 3.960 0.062 0.000 0.224 77 G HA3 -0.267 3.729 3.960 0.061 0.000 0.224 77 G C -0.204 174.755 174.900 0.098 0.000 0.990 77 G CA -0.505 44.639 45.100 0.073 0.000 0.639 77 G HN 0.276 8.617 8.290 0.085 0.000 0.514 78 T N 2.103 116.742 114.554 0.141 0.000 2.946 78 T HA -0.197 4.266 4.350 0.189 0.000 0.311 78 T C 1.149 175.949 174.700 0.167 0.000 1.063 78 T CA 0.581 62.797 62.100 0.193 0.000 1.139 78 T CB 0.937 69.986 68.868 0.302 0.000 0.994 78 T HN -0.646 7.622 8.240 0.147 0.061 0.547 79 K N 6.174 126.677 120.400 0.170 0.000 2.283 79 K HA -0.264 4.115 4.320 0.099 0.000 0.202 79 K C 0.092 176.773 176.600 0.135 0.000 1.048 79 K CA 1.795 58.161 56.287 0.131 0.000 0.948 79 K CB 0.110 32.685 32.500 0.125 0.000 0.742 79 K HN 0.681 9.049 8.250 0.197 0.000 0.458 80 M N 0.512 120.225 119.600 0.189 0.000 2.429 80 M HA -0.041 4.523 4.480 0.140 0.000 0.334 80 M C -0.791 175.594 176.300 0.141 0.000 1.560 80 M CA 0.426 55.834 55.300 0.180 0.000 1.291 80 M CB -0.184 32.575 32.600 0.265 0.000 1.754 80 M HN -0.715 7.690 8.290 0.248 0.033 0.456 81 A N 7.292 130.182 122.820 0.118 0.000 2.545 81 A HA 0.063 4.422 4.320 0.064 0.000 0.277 81 A C -0.055 177.572 177.584 0.070 0.000 1.301 81 A CA -0.258 51.826 52.037 0.078 0.000 0.935 81 A CB -0.888 18.141 19.000 0.049 0.000 1.093 81 A HN 0.590 8.806 8.150 0.111 0.000 0.519 82 F N 0.177 120.117 119.950 -0.017 0.000 2.236 82 F HA -0.397 4.113 4.527 -0.029 0.000 0.302 82 F C 0.479 176.260 175.800 -0.031 0.000 1.073 82 F CA 1.063 59.047 58.000 -0.028 0.000 1.336 82 F CB 0.571 39.553 39.000 -0.030 0.000 1.040 82 F HN -0.510 7.871 8.300 0.273 0.083 0.507 83 G N -3.305 105.318 108.800 -0.294 0.000 2.349 83 G HA2 -0.298 3.542 3.960 -0.200 0.000 0.213 83 G HA3 -0.298 3.350 3.960 -0.521 0.000 0.213 83 G C -1.639 173.117 174.900 -0.241 0.000 1.044 83 G CA -0.532 44.355 45.100 -0.354 0.000 0.633 83 G HN -0.045 8.169 8.290 -0.059 0.041 0.506 84 G N -0.300 108.395 108.800 -0.174 0.000 3.402 84 G HA2 -0.290 3.988 3.960 0.334 0.000 0.686 84 G HA3 -0.290 3.820 3.960 0.038 -0.127 0.686 84 G C -1.210 173.738 174.900 0.080 0.000 0.983 84 G CA -0.274 44.888 45.100 0.102 0.000 0.821 84 G HN -0.358 7.630 8.290 -0.388 0.068 0.500 85 L N 4.653 126.032 121.223 0.260 0.000 2.462 85 L HA -0.089 4.316 4.340 0.108 0.000 0.283 85 L C 0.896 177.828 176.870 0.103 0.000 1.166 85 L CA -0.617 54.329 54.840 0.177 0.000 0.964 85 L CB -0.954 41.252 42.059 0.246 0.000 1.294 85 L HN 0.115 8.599 8.230 0.423 0.000 0.449 86 K N 3.670 124.103 120.400 0.055 0.000 2.103 86 K HA -0.295 4.051 4.320 0.042 0.000 0.207 86 K C 0.888 177.515 176.600 0.046 0.000 1.048 86 K CA 1.811 58.122 56.287 0.040 0.000 0.930 86 K CB -0.195 32.316 32.500 0.017 0.000 0.716 86 K HN -0.011 8.259 8.250 0.033 0.000 0.444 87 K N 1.346 121.775 120.400 0.049 0.000 2.336 87 K HA -0.020 4.322 4.320 0.037 0.000 0.290 87 K C 0.231 176.868 176.600 0.061 0.000 1.067 87 K CA -0.202 56.113 56.287 0.046 0.000 0.962 87 K CB -0.597 31.927 32.500 0.041 0.000 1.008 87 K HN -0.068 8.187 8.250 0.050 0.026 0.467 88 E N 6.701 126.937 120.200 0.059 0.000 2.118 88 E HA -0.455 3.951 4.350 0.094 0.000 0.195 88 E C 1.457 178.097 176.600 0.067 0.000 0.992 88 E CA 4.126 60.571 56.400 0.075 0.000 0.804 88 E CB 0.049 29.791 29.700 0.070 0.000 0.741 88 E HN 0.544 8.933 8.360 0.050 0.000 0.458 89 K N -3.905 116.518 120.400 0.038 0.000 2.103 89 K HA -0.269 4.046 4.320 -0.008 0.000 0.207 89 K C 2.335 178.947 176.600 0.020 0.000 1.048 89 K CA 3.183 59.477 56.287 0.011 0.000 0.930 89 K CB -0.795 31.704 32.500 -0.000 0.000 0.716 89 K HN 0.105 8.375 8.250 0.034 0.000 0.444 90 D N -0.899 119.526 120.400 0.042 0.000 2.117 90 D HA -0.179 4.486 4.640 0.042 0.000 0.198 90 D C 2.391 178.743 176.300 0.086 0.000 0.982 90 D CA 3.506 57.540 54.000 0.056 0.000 0.828 90 D CB -0.284 40.552 40.800 0.061 0.000 0.967 90 D HN -0.519 7.869 8.370 0.042 0.008 0.464 91 R N -1.649 118.917 120.500 0.109 0.000 2.090 91 R HA -0.447 3.984 4.340 0.152 0.000 0.228 91 R C 1.913 178.328 176.300 0.192 0.000 1.110 91 R CA 3.449 59.640 56.100 0.151 0.000 0.973 91 R CB -0.180 30.216 30.300 0.159 0.000 0.869 91 R HN -0.606 7.640 8.270 0.100 0.083 0.440 92 N N -0.114 118.686 118.700 0.167 0.000 2.036 92 N HA -0.378 4.636 4.740 0.457 0.000 0.199 92 N C 1.678 177.275 175.510 0.145 0.000 1.036 92 N CA 3.509 56.654 53.050 0.158 0.000 0.870 92 N CB -0.721 37.685 38.487 -0.135 0.000 1.055 92 N HN 0.034 8.488 8.380 0.123 0.000 0.436 93 D N -0.308 120.129 120.400 0.062 0.000 2.144 93 D HA -0.224 4.448 4.640 0.053 0.000 0.199 93 D C 2.187 178.580 176.300 0.155 0.000 0.984 93 D CA 2.985 57.030 54.000 0.075 0.000 0.834 93 D CB 0.073 40.894 40.800 0.034 0.000 0.955 93 D HN -0.912 7.477 8.370 0.031 0.000 0.465 94 L N -0.769 120.560 121.223 0.177 0.000 2.079 94 L HA -0.442 4.040 4.340 0.238 0.000 0.210 94 L C 1.915 178.948 176.870 0.271 0.000 1.081 94 L CA 3.222 58.201 54.840 0.231 0.000 0.752 94 L CB -0.021 42.169 42.059 0.219 0.000 0.896 94 L HN -0.917 7.332 8.230 0.155 0.074 0.433 95 I N -1.420 119.317 120.570 0.277 0.000 2.179 95 I HA -0.504 3.854 4.170 0.313 0.000 0.242 95 I C 2.178 178.414 176.117 0.199 0.000 1.088 95 I CA 3.986 65.447 61.300 0.268 0.000 1.357 95 I CB -0.347 37.803 38.000 0.249 0.000 1.051 95 I HN 0.032 8.415 8.210 0.288 0.000 0.409 96 T N 2.370 117.065 114.554 0.236 0.000 2.684 96 T HA -0.408 4.019 4.350 0.129 0.000 0.267 96 T C 1.739 176.526 174.700 0.147 0.000 1.036 96 T CA 4.664 66.868 62.100 0.174 0.000 1.148 96 T CB -0.383 68.588 68.868 0.172 0.000 0.863 96 T HN -0.629 7.788 8.240 0.295 0.000 0.436 97 Y N 2.877 123.204 120.300 0.045 0.000 2.070 97 Y HA -0.415 4.128 4.550 -0.012 0.000 0.280 97 Y C 1.684 177.570 175.900 -0.025 0.000 1.148 97 Y CA 3.347 61.443 58.100 -0.008 0.000 1.125 97 Y CB -0.237 38.202 38.460 -0.035 0.000 0.975 97 Y HN -0.744 7.712 8.280 0.293 0.000 0.492 98 L N -1.301 119.804 121.223 -0.196 0.000 2.042 98 L HA -0.454 3.524 4.340 -0.604 0.000 0.210 98 L C 1.923 178.833 176.870 0.067 0.000 1.076 98 L CA 3.417 58.125 54.840 -0.221 0.000 0.749 98 L CB -0.330 41.738 42.059 0.015 0.000 0.893 98 L HN -0.385 7.891 8.230 0.076 0.000 0.432 99 K N -0.682 119.806 120.400 0.147 0.000 2.074 99 K HA -0.486 3.812 4.320 -0.037 0.000 0.209 99 K C 2.087 178.665 176.600 -0.037 0.000 1.048 99 K CA 3.608 59.870 56.287 -0.042 0.000 0.926 99 K CB -0.358 32.001 32.500 -0.236 0.000 0.713 99 K HN 0.466 8.695 8.250 0.143 0.107 0.444 100 K N -0.830 119.535 120.400 -0.058 0.000 2.211 100 K HA -0.128 4.292 4.320 -0.035 -0.120 0.203 100 K C 2.096 178.648 176.600 -0.080 0.000 1.050 100 K CA 1.968 58.222 56.287 -0.056 0.000 0.945 100 K CB -0.525 31.962 32.500 -0.022 0.000 0.732 100 K HN -0.311 7.805 8.250 -0.056 0.101 0.451 101 A N -2.464 120.258 122.820 -0.163 0.000 1.970 101 A HA 0.020 4.258 4.320 -0.136 0.000 0.216 101 A C 1.627 179.237 177.584 0.044 0.000 1.170 101 A CA 2.886 54.828 52.037 -0.158 0.000 0.645 101 A CB 0.231 18.978 19.000 -0.422 0.000 0.816 101 A HN -0.446 7.439 8.150 -0.232 0.126 0.447 102 T N -2.463 112.127 114.554 0.060 0.000 2.894 102 T HA -0.058 4.314 4.350 0.037 0.000 0.258 102 T C 0.798 175.520 174.700 0.037 0.000 1.043 102 T CA 2.825 64.973 62.100 0.079 0.000 1.141 102 T CB 1.051 70.038 68.868 0.198 0.000 0.873 102 T HN -0.275 7.988 8.240 0.038 0.000 0.449 103 E N 0.000 120.214 120.200 0.024 0.000 2.725 103 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 103 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 103 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 103 E HN 0.000 8.374 8.360 0.023 0.000 0.440