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 2oqs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEIKLIKGPK GLGFSIAGGV GNQHIPGDNS IYVTKIIEGG AAHKDGKLQI DATA SEQUENCE GDKLLAVNNV CLEEVTHEEA VTALKNTSDF VYLKVAKPTG SH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.451 4.480 -0.048 0.000 0.227 1 M C 0.000 176.241 176.300 -0.098 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.067 0.000 1.302 2 E N 5.421 125.550 120.200 -0.119 0.000 2.222 2 E HA 0.894 5.305 4.350 -0.294 -0.238 0.272 2 E C -2.045 174.399 176.600 -0.259 0.000 0.982 2 E CA -1.583 54.658 56.400 -0.265 0.000 0.842 2 E CB 2.201 31.699 29.700 -0.338 0.000 1.144 2 E HN -0.099 8.214 8.360 -0.078 0.000 0.397 3 I N 1.445 121.810 120.570 -0.342 0.000 2.610 3 I HA 0.193 4.279 4.170 -0.138 0.000 0.289 3 I C -1.548 174.464 176.117 -0.174 0.000 1.163 3 I CA -0.494 60.688 61.300 -0.197 0.000 1.044 3 I CB 4.138 42.057 38.000 -0.136 0.000 1.251 3 I HN -0.062 7.855 8.210 -0.488 0.000 0.424 4 K N 7.380 127.769 120.400 -0.018 0.000 2.206 4 K HA 0.156 4.594 4.320 0.197 0.000 0.268 4 K C -0.931 175.834 176.600 0.276 0.000 1.111 4 K CA -0.387 56.032 56.287 0.220 0.000 0.955 4 K CB -0.308 32.374 32.500 0.304 0.000 1.406 4 K HN 0.156 8.404 8.250 -0.003 0.000 0.427 5 L N 4.871 126.125 121.223 0.052 0.000 2.305 5 L HA 0.135 4.394 4.340 -0.135 0.000 0.281 5 L C -0.947 175.496 176.870 -0.712 0.000 1.085 5 L CA -0.841 53.891 54.840 -0.180 0.000 0.813 5 L CB 2.184 44.190 42.059 -0.089 0.000 1.157 5 L HN -0.409 7.857 8.230 0.062 0.000 0.436 6 I N 3.495 123.527 120.570 -0.896 0.000 2.371 6 I HA -0.085 2.698 4.170 -2.310 0.000 0.290 6 I C -1.205 174.604 176.117 -0.513 0.000 1.028 6 I CA -0.969 59.590 61.300 -1.234 0.000 1.345 6 I CB 1.543 39.098 38.000 -0.742 0.000 1.407 6 I HN 0.193 8.105 8.210 -0.497 0.000 0.501 7 K N 9.596 129.761 120.400 -0.392 0.000 2.419 7 K HA -0.102 4.124 4.320 -0.157 0.000 0.282 7 K C -0.251 176.277 176.600 -0.121 0.000 1.056 7 K CA 0.311 56.492 56.287 -0.177 0.000 1.035 7 K CB -0.041 32.401 32.500 -0.097 0.000 0.921 7 K HN -0.032 7.930 8.250 -0.479 0.000 0.472 8 G N 5.745 114.488 108.800 -0.095 0.000 2.471 8 G HA2 0.450 4.377 3.960 -0.056 0.000 0.332 8 G HA3 0.450 4.375 3.960 -0.058 0.000 0.332 8 G C -1.723 173.149 174.900 -0.047 0.000 1.176 8 G CA -2.398 42.665 45.100 -0.063 0.000 0.949 8 G HN -0.006 8.225 8.290 -0.097 0.000 0.488 9 P HA -0.214 4.191 4.420 -0.026 0.000 0.216 9 P C 0.774 178.053 177.300 -0.035 0.000 1.153 9 P CA 1.521 64.604 63.100 -0.029 0.000 0.858 9 P CB 0.320 32.008 31.700 -0.020 0.000 0.789 10 K N -2.167 118.211 120.400 -0.037 0.000 1.969 10 K HA -0.061 4.236 4.320 -0.038 0.000 0.216 10 K C 0.913 177.477 176.600 -0.059 0.000 1.048 10 K CA 0.866 57.127 56.287 -0.042 0.000 0.948 10 K CB 0.447 32.924 32.500 -0.038 0.000 0.726 10 K HN 0.000 8.221 8.250 -0.034 0.009 0.442 11 G N -4.962 103.796 108.800 -0.070 0.000 2.366 11 G HA2 -0.095 3.810 3.960 -0.091 0.000 0.190 11 G HA3 -0.095 3.797 3.960 -0.113 0.000 0.190 11 G C -0.574 174.251 174.900 -0.126 0.000 1.299 11 G CA -0.677 44.363 45.100 -0.100 0.000 1.056 11 G HN -0.299 7.955 8.290 -0.061 0.000 0.468 12 L N 2.603 123.689 121.223 -0.228 0.000 2.084 12 L HA 0.072 4.315 4.340 -0.163 0.000 0.202 12 L C 1.284 177.996 176.870 -0.264 0.000 1.074 12 L CA 0.977 55.599 54.840 -0.364 0.000 0.757 12 L CB 0.710 42.233 42.059 -0.894 0.000 0.918 12 L HN 0.280 8.359 8.230 -0.250 0.000 0.444 13 G N -4.592 104.035 108.800 -0.288 0.000 2.165 13 G HA2 -0.349 3.559 3.960 -0.087 0.000 0.226 13 G HA3 -0.349 3.616 3.960 0.009 0.000 0.226 13 G C -0.716 174.218 174.900 0.055 0.000 1.035 13 G CA 0.227 45.279 45.100 -0.081 0.000 0.744 13 G HN -0.152 7.931 8.290 -0.345 0.000 0.501 14 F N -6.764 113.185 119.950 -0.001 0.000 3.169 14 F HA 0.809 5.446 4.527 0.011 -0.104 0.325 14 F C -2.544 173.262 175.800 0.010 0.000 1.175 14 F CA -1.827 56.177 58.000 0.007 0.000 0.887 14 F CB 2.059 41.063 39.000 0.008 0.000 1.457 14 F HN -0.789 7.167 8.300 -0.573 0.000 0.496 15 S N -0.166 115.777 115.700 0.405 0.000 2.709 15 S HA 0.429 4.991 4.470 0.153 0.000 0.302 15 S C -1.796 172.987 174.600 0.306 0.000 1.127 15 S CA -1.314 57.039 58.200 0.256 0.000 0.905 15 S CB 3.385 66.684 63.200 0.165 0.000 1.151 15 S HN 0.416 9.004 8.310 0.463 0.000 0.510 16 I N -6.922 113.772 120.570 0.207 0.000 3.181 16 I HA 0.865 5.242 4.170 0.037 -0.184 0.311 16 I C -2.725 173.513 176.117 0.201 0.000 1.287 16 I CA -2.160 59.213 61.300 0.121 0.000 0.958 16 I CB 4.398 42.446 38.000 0.080 0.000 1.294 16 I HN 0.016 8.352 8.210 0.209 0.000 0.467 17 A N -1.775 121.126 122.820 0.136 0.000 2.527 17 A HA 0.361 5.081 4.320 0.667 0.000 0.293 17 A C -2.568 175.130 177.584 0.190 0.000 1.117 17 A CA -1.271 50.967 52.037 0.335 0.000 0.723 17 A CB 2.853 22.115 19.000 0.436 0.000 1.313 17 A HN 0.591 8.750 8.150 0.015 0.000 0.411 18 G N -3.213 105.757 108.800 0.283 0.000 2.318 18 G HA2 0.037 4.295 3.960 0.200 0.000 0.306 18 G HA3 0.037 4.025 3.960 0.047 0.000 0.306 18 G C -2.155 172.841 174.900 0.161 0.000 1.696 18 G CA 0.751 45.946 45.100 0.158 0.000 0.905 18 G HN -0.382 8.202 8.290 0.489 0.000 0.700 19 G N 0.263 109.142 108.800 0.132 0.000 2.619 19 G HA2 -0.278 3.803 3.960 0.085 0.000 0.686 19 G HA3 -0.278 3.708 3.960 0.112 0.041 0.686 19 G C -1.508 173.449 174.900 0.094 0.000 1.256 19 G CA -0.765 44.399 45.100 0.106 0.000 0.826 19 G HN -0.587 7.682 8.290 0.135 0.102 0.619 20 V N 0.864 120.819 119.914 0.069 0.000 2.655 20 V HA -0.450 3.699 4.120 0.048 0.000 0.300 20 V C 1.501 177.624 176.094 0.049 0.000 1.044 20 V CA 1.891 64.222 62.300 0.051 0.000 1.095 20 V CB -0.476 31.369 31.823 0.038 0.000 0.952 20 V HN 0.225 8.453 8.190 0.063 0.000 0.485 21 G N 7.413 116.235 108.800 0.036 0.000 2.284 21 G HA2 -0.307 3.663 3.960 0.016 0.000 0.247 21 G HA3 -0.307 3.668 3.960 0.025 0.000 0.247 21 G C -0.284 174.632 174.900 0.028 0.000 1.012 21 G CA 1.132 46.248 45.100 0.026 0.000 0.618 21 G HN 0.820 9.129 8.290 0.031 0.000 0.521 22 N N -1.562 117.172 118.700 0.056 0.000 2.240 22 N HA 0.045 4.802 4.740 0.029 0.000 0.240 22 N C -0.478 175.109 175.510 0.129 0.000 1.277 22 N CA -0.831 52.261 53.050 0.071 0.000 0.873 22 N CB 0.663 39.198 38.487 0.079 0.000 1.222 22 N HN -0.333 7.973 8.380 0.071 0.116 0.507 23 Q N -1.242 118.614 119.800 0.094 0.000 2.349 23 Q HA -0.193 4.249 4.340 0.142 -0.017 0.287 23 Q C 0.256 176.308 176.000 0.086 0.000 1.044 23 Q CA 1.314 57.175 55.803 0.097 0.000 0.918 23 Q CB 0.357 29.121 28.738 0.043 0.000 1.242 23 Q HN -0.540 7.769 8.270 0.066 0.000 0.405 24 H N 4.669 123.733 119.070 -0.009 0.000 2.497 24 H HA 0.030 4.573 4.556 -0.022 0.000 0.282 24 H C -0.493 174.697 175.328 -0.230 0.000 1.003 24 H CA 1.484 57.485 56.048 -0.079 0.000 1.307 24 H CB 1.270 31.013 29.762 -0.032 0.000 1.437 24 H HN 0.585 8.982 8.280 0.195 0.000 0.544 25 I N -0.710 119.698 120.570 -0.271 0.000 2.534 25 I HA 0.346 4.331 4.170 -0.308 0.000 0.288 25 I C -2.518 173.502 176.117 -0.161 0.000 1.077 25 I CA -4.023 57.083 61.300 -0.324 0.000 1.051 25 I CB 2.703 40.366 38.000 -0.562 0.000 1.234 25 I HN -0.639 7.475 8.210 -0.160 0.000 0.425 26 P HA -0.065 4.328 4.420 -0.044 0.000 0.263 26 P C -0.017 177.263 177.300 -0.032 0.000 1.195 26 P CA 1.076 64.142 63.100 -0.058 0.000 0.762 26 P CB 0.047 31.716 31.700 -0.051 0.000 0.799 27 G N 3.979 112.774 108.800 -0.008 0.000 2.217 27 G HA2 -0.357 3.612 3.960 0.014 0.000 0.246 27 G HA3 -0.357 3.612 3.960 0.014 0.000 0.246 27 G C -1.278 173.642 174.900 0.034 0.000 0.990 27 G CA -0.305 44.802 45.100 0.013 0.000 0.627 27 G HN 0.311 8.597 8.290 -0.007 0.000 0.522 28 D N 1.335 121.756 120.400 0.036 0.000 2.542 28 D HA 0.216 4.918 4.640 0.105 0.000 0.252 28 D C -1.679 174.697 176.300 0.126 0.000 1.222 28 D CA -0.255 53.806 54.000 0.102 0.000 0.895 28 D CB 2.541 43.442 40.800 0.167 0.000 1.207 28 D HN -0.287 8.005 8.370 -0.001 0.078 0.558 29 N N 3.740 122.514 118.700 0.125 0.000 2.362 29 N HA -0.011 4.802 4.740 0.122 0.000 0.204 29 N C -0.082 175.526 175.510 0.164 0.000 1.166 29 N CA 0.261 53.387 53.050 0.125 0.000 0.831 29 N CB 0.275 38.812 38.487 0.084 0.000 1.008 29 N HN 0.395 8.838 8.380 0.105 0.000 0.472 30 S N 0.737 116.586 115.700 0.249 0.000 2.634 30 S HA -0.077 4.576 4.470 0.093 -0.127 0.254 30 S C -0.774 173.956 174.600 0.218 0.000 1.299 30 S CA 1.358 59.669 58.200 0.184 0.000 0.974 30 S CB 1.130 64.390 63.200 0.101 0.000 1.001 30 S HN -0.748 7.650 8.310 0.314 0.101 0.584 31 I N 1.137 121.721 120.570 0.022 0.000 2.306 31 I HA 0.522 5.047 4.170 0.101 -0.293 0.288 31 I C -0.583 175.465 176.117 -0.115 0.000 1.036 31 I CA -3.064 58.239 61.300 0.006 0.000 1.221 31 I CB -1.597 36.368 38.000 -0.058 0.000 1.385 31 I HN -0.337 7.831 8.210 -0.071 0.000 0.472 32 Y N 6.927 127.133 120.300 -0.156 0.000 2.446 32 Y HA 0.463 5.105 4.550 -0.203 -0.214 0.338 32 Y C 0.210 175.833 175.900 -0.462 0.000 1.055 32 Y CA -1.898 56.013 58.100 -0.314 0.000 1.101 32 Y CB 2.907 41.140 38.460 -0.379 0.000 1.221 32 Y HN -0.097 8.347 8.280 0.273 0.000 0.460 33 V N 2.374 122.159 119.914 -0.216 0.000 2.508 33 V HA 0.110 4.383 4.120 -0.079 -0.200 0.281 33 V C 0.826 176.831 176.094 -0.149 0.000 1.041 33 V CA -0.015 62.187 62.300 -0.164 0.000 1.016 33 V CB 0.028 31.723 31.823 -0.215 0.000 0.984 33 V HN -0.084 8.140 8.190 -0.173 -0.138 0.478 34 T N 5.980 120.522 114.554 -0.019 0.000 3.040 34 T HA 0.018 4.540 4.350 0.286 0.000 0.252 34 T C -0.266 174.523 174.700 0.149 0.000 1.064 34 T CA 0.772 62.973 62.100 0.168 0.000 1.110 34 T CB 0.872 69.904 68.868 0.274 0.000 0.921 34 T HN 0.225 8.373 8.240 0.035 0.113 0.480 35 K N 0.937 121.416 120.400 0.131 0.000 2.587 35 K HA 0.214 4.598 4.320 0.106 0.000 0.256 35 K C -1.829 174.865 176.600 0.156 0.000 0.974 35 K CA -0.455 55.906 56.287 0.123 0.000 0.855 35 K CB 3.486 36.050 32.500 0.108 0.000 1.292 35 K HN -0.400 7.935 8.250 0.142 0.000 0.444 36 I N 6.390 127.045 120.570 0.141 0.000 2.321 36 I HA 0.021 4.366 4.170 0.291 0.000 0.291 36 I C -0.611 175.586 176.117 0.133 0.000 0.998 36 I CA -1.105 60.308 61.300 0.188 0.000 1.227 36 I CB 0.722 38.818 38.000 0.161 0.000 1.368 36 I HN 0.339 8.617 8.210 0.113 0.000 0.466 37 I N 8.287 128.921 120.570 0.107 0.000 2.638 37 I HA -0.044 4.115 4.170 -0.020 0.000 0.286 37 I C -0.201 175.821 176.117 -0.159 0.000 1.088 37 I CA -0.497 60.797 61.300 -0.009 0.000 1.397 37 I CB 1.164 39.156 38.000 -0.012 0.000 1.414 37 I HN 0.756 8.953 8.210 0.168 0.114 0.566 38 E N 5.297 125.308 120.200 -0.314 0.000 2.415 38 E HA -0.329 3.034 4.350 -1.646 0.000 0.262 38 E C 0.682 177.037 176.600 -0.408 0.000 1.038 38 E CA 1.777 57.761 56.400 -0.693 0.000 0.921 38 E CB 0.122 29.584 29.700 -0.398 0.000 0.950 38 E HN 0.180 8.423 8.360 -0.195 0.000 0.438 39 G N 2.403 110.978 108.800 -0.374 0.000 2.212 39 G HA2 -0.392 3.622 3.960 0.089 0.000 0.267 39 G HA3 -0.392 3.539 3.960 -0.049 0.000 0.267 39 G C -0.386 174.524 174.900 0.017 0.000 1.002 39 G CA 0.368 45.447 45.100 -0.036 0.000 0.729 39 G HN -0.119 7.745 8.290 -0.711 0.000 0.517 40 G N -2.325 106.502 108.800 0.045 0.000 2.528 40 G HA2 0.244 4.226 3.960 0.037 0.000 0.289 40 G HA3 0.244 4.272 3.960 0.114 0.000 0.289 40 G C -0.357 174.628 174.900 0.142 0.000 1.192 40 G CA -1.876 43.278 45.100 0.089 0.000 0.921 40 G HN -0.827 7.409 8.290 0.000 0.053 0.512 41 A N 2.220 125.115 122.820 0.125 0.000 1.884 41 A HA -0.405 3.949 4.320 0.057 0.000 0.219 41 A C 1.646 179.313 177.584 0.137 0.000 1.197 41 A CA 3.613 55.717 52.037 0.113 0.000 0.637 41 A CB -0.289 18.778 19.000 0.111 0.000 0.827 41 A HN 0.353 8.467 8.150 0.090 0.091 0.450 42 A N -2.230 120.727 122.820 0.228 0.000 1.855 42 A HA -0.371 3.945 4.320 -0.007 0.000 0.215 42 A C 1.396 179.017 177.584 0.062 0.000 1.191 42 A CA 3.127 55.201 52.037 0.063 0.000 0.613 42 A CB -1.507 17.408 19.000 -0.141 0.000 0.829 42 A HN -0.520 7.882 8.150 0.421 0.000 0.442 43 H N -0.182 118.914 119.070 0.043 0.000 2.319 43 H HA -0.361 4.198 4.556 0.005 0.000 0.297 43 H C 2.058 177.392 175.328 0.010 0.000 1.097 43 H CA 3.543 59.604 56.048 0.023 0.000 1.285 43 H CB -0.098 29.689 29.762 0.042 0.000 1.368 43 H HN 0.177 8.631 8.280 0.290 0.000 0.495 44 K N -3.220 117.261 120.400 0.135 0.000 2.103 44 K HA -0.237 4.118 4.320 0.058 0.000 0.204 44 K C 2.102 178.697 176.600 -0.008 0.000 1.052 44 K CA 2.181 58.507 56.287 0.064 0.000 0.945 44 K CB 0.025 32.575 32.500 0.083 0.000 0.722 44 K HN 0.119 8.377 8.250 0.197 0.111 0.443 45 D N -2.598 117.798 120.400 -0.007 0.000 2.084 45 D HA -0.231 4.398 4.640 -0.018 0.000 0.194 45 D C 1.316 177.583 176.300 -0.056 0.000 0.990 45 D CA 2.249 56.232 54.000 -0.028 0.000 0.826 45 D CB 0.904 41.687 40.800 -0.029 0.000 0.971 45 D HN -0.446 7.857 8.370 0.020 0.079 0.453 46 G N -1.688 107.062 108.800 -0.084 0.000 2.299 46 G HA2 -0.342 3.536 3.960 -0.137 0.000 0.237 46 G HA3 -0.342 3.562 3.960 -0.092 0.000 0.237 46 G C 0.404 175.251 174.900 -0.088 0.000 1.027 46 G CA 0.228 45.267 45.100 -0.102 0.000 0.619 46 G HN 0.216 8.458 8.290 -0.081 0.000 0.513 47 K N -0.448 119.903 120.400 -0.080 0.000 2.057 47 K HA -0.280 3.996 4.320 -0.072 0.000 0.206 47 K C -0.140 176.397 176.600 -0.104 0.000 1.050 47 K CA 2.015 58.253 56.287 -0.083 0.000 0.935 47 K CB 0.354 32.807 32.500 -0.079 0.000 0.715 47 K HN -0.553 7.722 8.250 -0.072 -0.069 0.439 48 L N -0.486 120.658 121.223 -0.131 0.000 2.281 48 L HA -0.074 4.273 4.340 -0.169 -0.108 0.285 48 L C -1.436 175.342 176.870 -0.154 0.000 1.074 48 L CA -0.559 54.174 54.840 -0.178 0.000 0.817 48 L CB 0.807 42.698 42.059 -0.281 0.000 1.168 48 L HN -0.257 7.899 8.230 -0.123 0.000 0.434 49 Q N 5.091 124.814 119.800 -0.128 0.000 2.389 49 Q HA 0.333 4.625 4.340 -0.079 0.000 0.277 49 Q C -1.251 174.712 176.000 -0.062 0.000 1.082 49 Q CA -2.644 53.110 55.803 -0.082 0.000 0.810 49 Q CB 3.055 31.759 28.738 -0.055 0.000 1.374 49 Q HN 0.315 8.741 8.270 -0.129 -0.234 0.422 50 I N -2.631 117.925 120.570 -0.024 0.000 2.996 50 I HA -0.517 3.778 4.170 0.002 -0.124 0.311 50 I C 1.150 177.301 176.117 0.057 0.000 1.219 50 I CA 1.893 63.206 61.300 0.022 0.000 1.452 50 I CB -0.835 37.201 38.000 0.059 0.000 1.319 50 I HN 0.299 8.500 8.210 -0.015 0.000 0.564 51 G N 4.881 113.756 108.800 0.125 0.000 2.254 51 G HA2 -0.423 3.720 3.960 0.305 0.000 0.225 51 G HA3 -0.423 3.622 3.960 0.142 0.000 0.225 51 G C -0.726 174.303 174.900 0.216 0.000 1.003 51 G CA -0.295 44.929 45.100 0.206 0.000 0.622 51 G HN 0.392 8.759 8.290 0.128 0.000 0.507 52 D N 1.949 122.366 120.400 0.030 0.000 2.362 52 D HA -0.040 4.556 4.640 -0.073 0.000 0.242 52 D C -0.988 175.090 176.300 -0.371 0.000 1.132 52 D CA -0.453 53.480 54.000 -0.112 0.000 0.907 52 D CB 0.394 41.105 40.800 -0.148 0.000 1.195 52 D HN -0.625 7.671 8.370 -0.007 0.069 0.429 53 K N -3.772 116.287 120.400 -0.569 0.000 2.203 53 K HA 0.347 3.966 4.320 -1.403 -0.140 0.251 53 K C -1.502 174.816 176.600 -0.470 0.000 0.944 53 K CA -2.195 53.504 56.287 -0.981 0.000 0.829 53 K CB 2.779 34.602 32.500 -1.128 0.000 1.125 53 K HN 0.145 8.184 8.250 -0.352 0.000 0.430 54 L N 2.808 123.798 121.223 -0.388 0.000 2.270 54 L HA 0.166 4.484 4.340 -0.185 -0.090 0.286 54 L C 0.400 177.189 176.870 -0.135 0.000 1.059 54 L CA -0.601 54.117 54.840 -0.203 0.000 0.839 54 L CB 0.217 42.191 42.059 -0.142 0.000 1.221 54 L HN 0.567 8.398 8.230 -0.480 0.111 0.431 55 L N 7.444 128.604 121.223 -0.104 0.000 2.005 55 L HA -0.098 4.335 4.340 -0.054 -0.126 0.207 55 L C -0.953 175.905 176.870 -0.021 0.000 1.072 55 L CA 2.246 57.054 54.840 -0.054 0.000 0.744 55 L CB 0.856 42.892 42.059 -0.037 0.000 0.895 55 L HN 0.478 8.563 8.230 -0.115 0.076 0.433 56 A N -6.524 116.293 122.820 -0.005 0.000 2.612 56 A HA 0.519 5.024 4.320 0.014 -0.176 0.293 56 A C -3.066 174.546 177.584 0.047 0.000 1.075 56 A CA -0.675 51.377 52.037 0.025 0.000 0.680 56 A CB 3.964 22.992 19.000 0.046 0.000 1.279 56 A HN 0.158 8.170 8.150 -0.016 0.129 0.411 57 V N 0.430 120.379 119.914 0.059 0.000 2.610 57 V HA 0.700 5.089 4.120 0.117 -0.199 0.298 57 V C -1.078 175.069 176.094 0.089 0.000 1.067 57 V CA -2.023 60.326 62.300 0.082 0.000 0.894 57 V CB 3.195 35.048 31.823 0.050 0.000 1.015 57 V HN 0.891 8.993 8.190 0.046 0.115 0.432 58 N N 10.566 129.346 118.700 0.133 0.000 2.780 58 N HA -0.468 4.341 4.740 0.115 0.000 0.248 58 N C -0.461 175.078 175.510 0.048 0.000 1.102 58 N CA 1.119 54.225 53.050 0.094 0.000 0.697 58 N CB -1.375 37.155 38.487 0.072 0.000 1.028 58 N HN 0.863 9.368 8.380 0.208 0.000 0.554 59 N N -7.490 111.236 118.700 0.044 0.000 2.967 59 N HA -0.350 4.389 4.740 -0.001 0.000 0.212 59 N C -1.062 174.460 175.510 0.019 0.000 0.884 59 N CA 2.013 55.069 53.050 0.010 0.000 1.030 59 N CB 0.300 38.779 38.487 -0.013 0.000 1.018 59 N HN 0.399 8.830 8.380 0.086 0.000 0.596 60 V N -2.934 116.997 119.914 0.028 0.000 2.567 60 V HA 0.270 4.400 4.120 0.016 0.000 0.289 60 V C -0.780 175.328 176.094 0.023 0.000 1.049 60 V CA -2.152 60.161 62.300 0.021 0.000 0.969 60 V CB 1.582 33.417 31.823 0.019 0.000 0.995 60 V HN -0.647 7.371 8.190 0.038 0.195 0.471 61 C N 4.307 123.617 119.300 0.016 0.000 2.499 61 C HA 0.193 4.783 4.460 0.014 -0.121 0.386 61 C C -0.351 174.644 174.990 0.008 0.000 1.293 61 C CA -1.915 57.110 59.018 0.013 0.000 1.884 61 C CB 0.036 27.783 27.740 0.012 0.000 2.509 61 C HN 0.376 8.615 8.230 0.014 0.000 0.566 62 L N 3.618 124.840 121.223 -0.001 0.000 2.848 62 L HA 0.307 4.645 4.340 -0.004 0.000 0.240 62 L C -0.687 176.179 176.870 -0.007 0.000 1.232 62 L CA -0.641 54.194 54.840 -0.010 0.000 1.031 62 L CB 0.379 42.424 42.059 -0.025 0.000 1.338 62 L HN 0.422 8.514 8.230 -0.005 0.135 0.509 63 E N -2.530 117.673 120.200 0.006 0.000 2.465 63 E HA -0.010 4.358 4.350 0.030 0.000 0.209 63 E C -0.927 175.696 176.600 0.038 0.000 0.951 63 E CA 0.836 57.250 56.400 0.022 0.000 0.997 63 E CB 1.182 30.892 29.700 0.016 0.000 1.025 63 E HN -0.060 8.221 8.360 0.007 0.083 0.500 64 E N -2.146 118.072 120.200 0.029 0.000 3.385 64 E HA 0.185 4.558 4.350 0.039 0.000 0.206 64 E C -0.963 175.655 176.600 0.029 0.000 0.997 64 E CA -0.653 55.765 56.400 0.031 0.000 1.278 64 E CB -0.413 29.302 29.700 0.025 0.000 1.165 64 E HN -0.126 8.247 8.360 0.021 0.000 0.452 65 V N -4.706 115.227 119.914 0.031 0.000 3.102 65 V HA 0.330 4.467 4.120 0.028 0.000 0.312 65 V C -0.694 175.424 176.094 0.039 0.000 1.135 65 V CA -3.057 59.260 62.300 0.028 0.000 1.022 65 V CB 3.292 35.125 31.823 0.016 0.000 1.056 65 V HN -0.697 7.514 8.190 0.035 0.000 0.436 66 T N -2.061 112.519 114.554 0.044 0.000 2.715 66 T HA -0.098 4.299 4.350 0.079 0.000 0.320 66 T C 0.780 175.527 174.700 0.078 0.000 1.046 66 T CA 0.128 62.270 62.100 0.070 0.000 0.983 66 T CB 1.261 70.172 68.868 0.071 0.000 1.183 66 T HN -0.240 8.023 8.240 0.038 0.000 0.522 67 H N 1.653 120.748 119.070 0.043 0.000 2.395 67 H HA -0.184 4.468 4.556 0.057 -0.063 0.299 67 H C 2.185 177.536 175.328 0.038 0.000 1.070 67 H CA 4.691 60.767 56.048 0.047 0.000 1.356 67 H CB 0.350 30.140 29.762 0.048 0.000 1.401 67 H HN 0.466 8.869 8.280 0.204 0.000 0.524 68 E N -1.452 118.840 120.200 0.153 0.000 2.070 68 E HA -0.427 4.004 4.350 0.134 0.000 0.197 68 E C 2.441 179.056 176.600 0.026 0.000 1.004 68 E CA 3.960 60.417 56.400 0.095 0.000 0.805 68 E CB -0.873 28.871 29.700 0.074 0.000 0.744 68 E HN 0.522 8.984 8.360 0.171 0.000 0.451 69 E N -1.257 118.949 120.200 0.010 0.000 2.106 69 E HA -0.270 4.082 4.350 0.002 0.000 0.192 69 E C 2.074 178.651 176.600 -0.039 0.000 0.984 69 E CA 2.573 58.969 56.400 -0.006 0.000 0.806 69 E CB -0.304 29.399 29.700 0.004 0.000 0.750 69 E HN -0.678 7.695 8.360 0.027 0.003 0.458 70 A N -0.278 122.484 122.820 -0.097 0.000 1.908 70 A HA -0.289 3.978 4.320 -0.088 0.000 0.218 70 A C 2.336 179.841 177.584 -0.132 0.000 1.181 70 A CA 3.187 55.133 52.037 -0.151 0.000 0.627 70 A CB -0.511 18.304 19.000 -0.309 0.000 0.818 70 A HN -0.586 7.408 8.150 -0.101 0.096 0.445 71 V N -2.356 117.474 119.914 -0.140 0.000 2.535 71 V HA -0.446 3.640 4.120 -0.056 0.000 0.246 71 V C 2.054 178.135 176.094 -0.022 0.000 1.045 71 V CA 4.087 66.354 62.300 -0.056 0.000 1.058 71 V CB 0.186 32.019 31.823 0.017 0.000 0.689 71 V HN 0.098 8.189 8.190 -0.164 0.000 0.461 72 T N 2.501 117.047 114.554 -0.012 0.000 2.788 72 T HA -0.398 3.952 4.350 0.000 0.000 0.268 72 T C 1.506 176.205 174.700 -0.002 0.000 1.044 72 T CA 4.994 67.093 62.100 -0.002 0.000 1.139 72 T CB -0.408 68.463 68.868 0.006 0.000 0.867 72 T HN 0.318 8.440 8.240 -0.015 0.109 0.454 73 A N 0.037 122.855 122.820 -0.004 0.000 1.930 73 A HA -0.136 4.192 4.320 0.013 0.000 0.215 73 A C 1.112 178.705 177.584 0.014 0.000 1.176 73 A CA 2.583 54.625 52.037 0.008 0.000 0.632 73 A CB -0.448 18.557 19.000 0.008 0.000 0.819 73 A HN 0.109 8.252 8.150 -0.012 0.000 0.445 74 L N -3.310 117.917 121.223 0.007 0.000 2.141 74 L HA -0.217 4.152 4.340 0.050 0.000 0.209 74 L C 1.918 178.776 176.870 -0.020 0.000 1.094 74 L CA 2.652 57.502 54.840 0.017 0.000 0.763 74 L CB 0.080 42.154 42.059 0.025 0.000 0.908 74 L HN -0.588 7.561 8.230 -0.006 0.078 0.437 75 K N -4.415 115.969 120.400 -0.027 0.000 2.361 75 K HA -0.143 4.143 4.320 -0.057 0.000 0.196 75 K C 1.098 177.688 176.600 -0.016 0.000 1.039 75 K CA 1.449 57.715 56.287 -0.035 0.000 1.001 75 K CB -0.198 32.283 32.500 -0.031 0.000 0.795 75 K HN -0.026 8.104 8.250 -0.019 0.109 0.495 76 N N 2.167 120.866 118.700 -0.001 0.000 3.193 76 N HA -0.061 4.682 4.740 0.005 0.000 0.312 76 N C -1.203 174.318 175.510 0.018 0.000 1.261 76 N CA -0.164 52.892 53.050 0.009 0.000 1.208 76 N CB -0.762 37.734 38.487 0.015 0.000 1.471 76 N HN -0.469 7.752 8.380 0.001 0.160 0.548 77 T N -1.282 113.278 114.554 0.009 0.000 2.815 77 T HA 0.396 4.769 4.350 0.037 0.000 0.289 77 T C -1.030 173.678 174.700 0.013 0.000 1.000 77 T CA -1.214 60.895 62.100 0.016 0.000 0.958 77 T CB 1.786 70.651 68.868 -0.004 0.000 0.944 77 T HN -0.363 7.803 8.240 -0.003 0.072 0.442 78 S N 5.554 121.274 115.700 0.034 0.000 2.356 78 S HA -0.072 4.410 4.470 0.020 0.000 0.179 78 S C 0.804 175.429 174.600 0.042 0.000 0.940 78 S CA 1.588 59.809 58.200 0.035 0.000 0.955 78 S CB 0.609 63.836 63.200 0.044 0.000 0.861 78 S HN 0.401 8.742 8.310 0.052 0.000 0.527 79 D N -2.342 118.109 120.400 0.085 0.000 2.338 79 D HA -0.038 4.645 4.640 0.071 0.000 0.224 79 D C -0.375 176.021 176.300 0.159 0.000 0.967 79 D CA 1.440 55.512 54.000 0.121 0.000 0.896 79 D CB 0.731 41.627 40.800 0.160 0.000 1.028 79 D HN -0.055 8.375 8.370 0.100 0.000 0.493 80 F N -1.516 118.454 119.950 0.032 0.000 2.664 80 F HA 0.421 5.063 4.527 0.039 -0.092 0.329 80 F C -2.018 173.816 175.800 0.056 0.000 1.090 80 F CA -0.543 57.483 58.000 0.044 0.000 0.978 80 F CB 4.712 43.745 39.000 0.055 0.000 1.378 80 F HN -0.804 7.654 8.300 0.264 0.000 0.495 81 V N -0.875 119.167 119.914 0.214 0.000 2.612 81 V HA 0.308 4.539 4.120 0.186 0.000 0.301 81 V C -3.049 173.187 176.094 0.236 0.000 1.059 81 V CA -1.023 61.380 62.300 0.173 0.000 0.886 81 V CB 3.731 35.590 31.823 0.061 0.000 1.007 81 V HN 0.375 8.681 8.190 0.193 0.000 0.426 82 Y N 10.245 130.618 120.300 0.121 0.000 2.594 82 Y HA 0.086 4.708 4.550 0.120 0.000 0.342 82 Y C -1.863 174.067 175.900 0.052 0.000 1.010 82 Y CA -1.245 56.911 58.100 0.094 0.000 1.270 82 Y CB -0.328 38.173 38.460 0.069 0.000 1.125 82 Y HN 0.360 8.826 8.280 0.311 0.000 0.513 83 L N 8.245 129.371 121.223 -0.160 0.000 2.290 83 L HA 0.270 4.601 4.340 -0.014 0.000 0.284 83 L C -1.755 174.997 176.870 -0.197 0.000 1.078 83 L CA -0.198 54.572 54.840 -0.117 0.000 0.815 83 L CB 1.948 43.943 42.059 -0.107 0.000 1.162 83 L HN -0.093 8.002 8.230 -0.225 0.000 0.435 84 K N 6.224 126.587 120.400 -0.061 0.000 2.367 84 K HA 0.269 4.539 4.320 -0.084 0.000 0.263 84 K C -1.363 175.197 176.600 -0.067 0.000 1.000 84 K CA -1.566 54.699 56.287 -0.037 0.000 0.891 84 K CB 1.210 33.755 32.500 0.075 0.000 1.117 84 K HN 1.012 9.169 8.250 -0.012 0.085 0.443 85 V N 5.088 124.947 119.914 -0.092 0.000 2.435 85 V HA 0.293 4.541 4.120 -0.135 -0.209 0.290 85 V C -1.203 174.839 176.094 -0.087 0.000 1.030 85 V CA -1.166 61.065 62.300 -0.114 0.000 0.881 85 V CB 1.803 33.544 31.823 -0.136 0.000 0.983 85 V HN 0.366 8.390 8.190 -0.097 0.108 0.445 86 A N 7.380 130.140 122.820 -0.099 0.000 2.304 86 A HA 0.331 4.626 4.320 -0.042 0.000 0.301 86 A C -1.531 176.018 177.584 -0.058 0.000 1.132 86 A CA -1.045 50.954 52.037 -0.064 0.000 0.819 86 A CB 1.581 20.548 19.000 -0.054 0.000 1.094 86 A HN -0.067 8.000 8.150 -0.137 0.000 0.492 87 K N 0.288 120.671 120.400 -0.029 0.000 2.262 87 K HA 0.338 4.644 4.320 -0.023 0.000 0.282 87 K C -2.046 174.557 176.600 0.005 0.000 1.066 87 K CA -3.707 52.571 56.287 -0.015 0.000 0.901 87 K CB -0.600 31.893 32.500 -0.011 0.000 1.089 87 K HN 0.135 8.372 8.250 -0.021 0.000 0.476 88 P HA 0.217 4.668 4.420 0.053 0.000 0.276 88 P C -1.156 176.166 177.300 0.036 0.000 1.264 88 P CA 0.074 63.202 63.100 0.047 0.000 0.769 88 P CB 0.448 32.197 31.700 0.082 0.000 0.840 89 T N 2.912 117.487 114.554 0.035 0.000 3.388 89 T HA 0.057 4.421 4.350 0.023 0.000 0.254 89 T C 0.001 174.720 174.700 0.032 0.000 1.002 89 T CA -0.134 61.982 62.100 0.027 0.000 1.164 89 T CB 0.965 69.844 68.868 0.020 0.000 1.184 89 T HN 0.346 8.609 8.240 0.039 0.000 0.399 90 G N 1.758 110.581 108.800 0.037 0.000 2.819 90 G HA2 -0.280 3.709 3.960 0.049 0.000 0.682 90 G HA3 -0.280 3.712 3.960 0.054 0.000 0.682 90 G C -0.663 174.264 174.900 0.045 0.000 1.481 90 G CA -0.326 44.803 45.100 0.047 0.000 0.904 90 G HN -0.475 7.836 8.290 0.035 0.000 0.563 91 S N -1.051 114.686 115.700 0.062 0.000 2.452 91 S HA 0.061 4.556 4.470 0.041 0.000 0.225 91 S C 0.934 175.585 174.600 0.086 0.000 1.057 91 S CA 0.600 58.837 58.200 0.063 0.000 0.949 91 S CB 0.331 63.568 63.200 0.063 0.000 0.836 91 S HN 0.593 8.947 8.310 0.074 0.000 0.518 92 H N 0.000 119.076 119.070 0.010 0.000 2.539 92 H HA 0.000 4.560 4.556 0.007 0.000 0.296 92 H CA 0.000 56.053 56.048 0.008 0.000 1.023 92 H CB 0.000 29.767 29.762 0.008 0.000 1.292 92 H HN 0.000 8.395 8.280 0.192 0.000 0.496