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 1b53_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLAADTPTAc cFSYTSRQIP QNFIAAYFET SSQcSKPGVI FLTKRSRQVc DATA SEQUENCE ADPSEEWVQK YVSDLELSA 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 S HA 0.000 4.475 4.470 0.009 0.000 0.000 1 S C 0.000 174.605 174.600 0.009 0.000 0.000 1 S CA 0.000 58.206 58.200 0.009 0.000 0.000 1 S CB 0.000 63.205 63.200 0.008 0.000 0.000 2 L N 1.129 122.357 121.223 0.007 0.000 2.780 2 L HA 0.663 5.006 4.340 0.006 0.000 0.265 2 L C -1.097 175.776 176.870 0.005 0.000 1.003 2 L CA -1.111 53.733 54.840 0.006 0.000 1.056 2 L CB -0.008 42.055 42.059 0.007 0.000 1.605 2 L HN 0.006 8.241 8.230 0.007 0.000 0.354 3 A N 0.392 123.214 122.820 0.004 0.000 2.550 3 A HA -0.027 4.294 4.320 0.003 0.000 0.238 3 A C -0.031 177.554 177.584 0.002 0.000 1.783 3 A CA 0.322 52.361 52.037 0.003 0.000 0.940 3 A CB 0.302 19.303 19.000 0.002 0.000 1.597 3 A HN 0.169 8.321 8.150 0.004 0.000 0.713 4 A N -1.900 120.920 122.820 0.001 0.000 2.507 4 A HA 0.090 4.410 4.320 0.000 0.000 0.270 4 A C -1.387 176.196 177.584 -0.002 0.000 1.318 4 A CA -0.504 51.533 52.037 -0.000 0.000 0.924 4 A CB 0.151 19.151 19.000 0.000 0.000 1.061 4 A HN 0.010 8.161 8.150 0.001 0.000 0.516 5 D N -1.802 118.597 120.400 -0.002 0.000 2.359 5 D HA 0.086 4.722 4.640 -0.006 0.000 0.230 5 D C -1.145 175.151 176.300 -0.007 0.000 1.118 5 D CA 0.061 54.059 54.000 -0.005 0.000 0.844 5 D CB -0.459 40.340 40.800 -0.003 0.000 1.059 5 D HN -0.450 7.832 8.370 -0.000 0.088 0.493 6 T N 2.628 117.174 114.554 -0.013 0.000 3.619 6 T HA -0.011 4.324 4.350 -0.025 0.000 0.445 6 T C -2.578 172.104 174.700 -0.029 0.000 1.406 6 T CA -0.270 61.818 62.100 -0.020 0.000 1.078 6 T CB 1.055 69.917 68.868 -0.011 0.000 1.447 6 T HN -0.014 8.218 8.240 -0.014 0.000 0.441 7 P HA 0.262 4.657 4.420 -0.041 0.000 0.287 7 P C -0.947 176.312 177.300 -0.070 0.000 1.307 7 P CA -0.645 62.421 63.100 -0.056 0.000 0.777 7 P CB 0.698 32.355 31.700 -0.073 0.000 0.883 8 T N 6.967 121.488 114.554 -0.055 0.000 2.758 8 T HA -0.298 4.022 4.350 -0.050 0.000 0.249 8 T C -0.335 174.299 174.700 -0.111 0.000 1.011 8 T CA 1.167 63.231 62.100 -0.060 0.000 1.301 8 T CB -0.830 68.018 68.868 -0.032 0.000 0.992 8 T HN 0.193 8.409 8.240 -0.038 0.000 0.549 9 A N 6.208 128.949 122.820 -0.132 0.000 2.532 9 A HA -0.178 4.012 4.320 -0.217 0.000 0.269 9 A C -0.504 176.940 177.584 -0.233 0.000 1.079 9 A CA 0.696 52.617 52.037 -0.194 0.000 0.800 9 A CB 0.375 19.253 19.000 -0.202 0.000 1.000 9 A HN -0.083 8.002 8.150 -0.109 0.000 0.522 10 c N 1.109 119.481 118.600 -0.379 0.000 2.341 10 c HA 0.033 4.381 4.570 -0.371 0.000 0.338 10 c C 0.263 173.956 174.090 -0.662 0.000 1.257 10 c CA -0.730 55.219 56.329 -0.633 0.000 1.883 10 c CB 0.700 42.444 42.510 -1.277 0.000 2.334 10 c HN -0.212 7.786 8.230 -0.385 0.000 0.524 11 c N 5.976 124.358 118.600 -0.363 0.000 2.203 11 c HA 0.264 4.767 4.570 -0.111 0.000 0.413 11 c C -0.254 173.933 174.090 0.162 0.000 1.054 11 c CA -0.201 56.090 56.329 -0.064 0.000 1.496 11 c CB -2.757 39.833 42.510 0.134 0.000 1.573 11 c HN 0.822 8.918 8.230 -0.224 0.000 0.498 12 F N 1.382 121.365 119.950 0.056 0.000 2.619 12 F HA 0.068 4.625 4.527 0.051 0.000 0.293 12 F C 0.450 176.259 175.800 0.015 0.000 1.119 12 F CA -1.034 56.989 58.000 0.038 0.000 1.445 12 F CB 0.577 39.589 39.000 0.020 0.000 1.119 12 F HN -0.578 7.540 8.300 -0.302 0.000 0.573 13 S N 0.627 116.408 115.700 0.134 0.000 2.532 13 S HA 0.112 4.607 4.470 0.042 0.000 0.318 13 S C -1.714 172.801 174.600 -0.141 0.000 1.083 13 S CA -0.689 57.522 58.200 0.019 0.000 1.131 13 S CB 0.710 63.930 63.200 0.034 0.000 0.973 13 S HN -0.127 8.209 8.310 0.095 0.030 0.468 14 Y N 3.917 124.285 120.300 0.114 0.000 2.334 14 Y HA 0.096 4.738 4.550 0.153 0.000 0.328 14 Y C -0.153 175.816 175.900 0.115 0.000 1.130 14 Y CA -1.459 56.721 58.100 0.134 0.000 1.163 14 Y CB 1.062 39.607 38.460 0.142 0.000 1.207 14 Y HN 0.229 8.374 8.280 -0.226 0.000 0.471 15 T N 1.764 116.356 114.554 0.064 0.000 2.749 15 T HA 0.087 4.443 4.350 0.010 0.000 0.295 15 T C 0.909 175.642 174.700 0.054 0.000 0.936 15 T CA -1.005 61.118 62.100 0.038 0.000 1.060 15 T CB 0.504 69.379 68.868 0.011 0.000 0.904 15 T HN 0.194 8.510 8.240 0.127 0.000 0.500 16 S N 8.078 123.794 115.700 0.026 0.000 2.370 16 S HA -0.244 4.266 4.470 0.067 0.000 0.226 16 S C 0.474 175.074 174.600 0.001 0.000 1.033 16 S CA 2.283 60.502 58.200 0.032 0.000 1.011 16 S CB 0.251 63.459 63.200 0.014 0.000 0.852 16 S HN 0.541 8.858 8.310 0.011 0.000 0.457 17 R N 0.727 121.192 120.500 -0.059 0.000 2.560 17 R HA 0.001 4.270 4.340 -0.118 0.000 0.270 17 R C -1.497 174.636 176.300 -0.279 0.000 1.074 17 R CA 0.022 56.038 56.100 -0.140 0.000 1.140 17 R CB 1.044 31.255 30.300 -0.148 0.000 1.073 17 R HN -0.656 7.575 8.270 -0.056 0.005 0.527 18 Q N 0.108 119.618 119.800 -0.484 0.000 2.293 18 Q HA 0.105 3.681 4.340 -1.275 0.000 0.216 18 Q C -0.998 174.480 176.000 -0.870 0.000 1.003 18 Q CA -0.837 54.291 55.803 -1.125 0.000 0.995 18 Q CB 1.834 29.520 28.738 -1.754 0.000 1.172 18 Q HN -0.001 8.042 8.270 -0.378 0.000 0.518 19 I N -3.830 116.115 120.570 -1.041 0.000 2.569 19 I HA 0.331 4.302 4.170 -0.332 0.000 0.290 19 I C -2.391 173.611 176.117 -0.191 0.000 1.088 19 I CA -3.291 57.732 61.300 -0.463 0.000 1.047 19 I CB 0.731 38.482 38.000 -0.415 0.000 1.237 19 I HN -0.031 7.095 8.210 -1.808 0.000 0.421 20 P HA 0.252 4.797 4.420 0.208 0.000 0.277 20 P C 0.305 177.446 177.300 -0.264 0.000 1.271 20 P CA -1.397 61.707 63.100 0.007 0.000 0.795 20 P CB 1.333 33.050 31.700 0.029 0.000 1.101 21 Q N -1.031 118.545 119.800 -0.375 0.000 2.224 21 Q HA -0.330 3.483 4.340 -0.878 0.000 0.203 21 Q C 1.400 177.263 176.000 -0.229 0.000 0.970 21 Q CA 3.734 59.230 55.803 -0.512 0.000 0.865 21 Q CB -0.409 28.149 28.738 -0.299 0.000 0.922 21 Q HN 0.538 8.725 8.270 -0.139 0.000 0.445 22 N N -2.072 116.540 118.700 -0.146 0.000 2.396 22 N HA -0.168 4.494 4.740 -0.131 0.000 0.180 22 N C 0.206 175.624 175.510 -0.154 0.000 1.028 22 N CA 1.897 54.859 53.050 -0.147 0.000 0.893 22 N CB -0.635 37.752 38.487 -0.168 0.000 0.967 22 N HN 0.244 8.528 8.380 -0.121 0.024 0.440 23 F N -3.020 116.843 119.950 -0.145 0.000 2.653 23 F HA 0.128 4.604 4.527 -0.085 0.000 0.304 23 F C -1.392 174.327 175.800 -0.134 0.000 1.092 23 F CA -1.900 56.027 58.000 -0.122 0.000 1.279 23 F CB 1.700 40.621 39.000 -0.131 0.000 1.044 23 F HN -0.688 7.451 8.300 0.005 0.163 0.564 24 I N -2.903 117.680 120.570 0.021 0.000 3.108 24 I HA 0.054 4.272 4.170 0.080 0.000 0.312 24 I C -1.909 174.238 176.117 0.050 0.000 1.095 24 I CA -1.968 59.326 61.300 -0.009 0.000 1.000 24 I CB 3.822 41.663 38.000 -0.265 0.000 1.229 24 I HN -0.798 7.180 8.210 -0.062 0.195 0.454 25 A N 0.510 123.434 122.820 0.174 0.000 1.827 25 A HA 0.189 4.568 4.320 0.097 0.000 0.196 25 A C -1.232 176.502 177.584 0.249 0.000 1.833 25 A CA 0.547 52.681 52.037 0.161 0.000 1.363 25 A CB 1.207 20.290 19.000 0.138 0.000 1.439 25 A HN 0.005 8.328 8.150 0.288 0.000 0.391 26 A N -1.738 121.301 122.820 0.366 0.000 3.687 26 A HA 0.176 4.659 4.320 0.273 0.000 0.164 26 A C -1.546 176.356 177.584 0.531 0.000 1.564 26 A CA -0.568 51.674 52.037 0.341 0.000 0.896 26 A CB 1.078 20.260 19.000 0.305 0.000 1.731 26 A HN -0.561 7.836 8.150 0.412 0.000 0.607 27 Y N -8.477 111.842 120.300 0.031 0.000 2.677 27 Y HA -0.011 3.908 4.550 -1.255 -0.121 0.323 27 Y C -1.710 174.057 175.900 -0.222 0.000 0.887 27 Y CA -0.401 57.465 58.100 -0.389 0.000 0.888 27 Y CB 0.137 38.505 38.460 -0.154 0.000 1.383 27 Y HN -0.217 7.922 8.280 -0.236 0.000 0.549 28 F N -3.093 115.824 119.950 -1.722 0.000 1.405 28 F HA -0.430 3.415 4.527 -1.138 0.000 0.086 28 F C -1.547 173.951 175.800 -0.503 0.000 0.130 28 F CA 2.023 59.405 58.000 -1.030 0.000 0.322 28 F CB 0.121 38.806 39.000 -0.525 0.000 1.017 28 F HN -0.220 6.166 8.300 -3.190 0.000 0.655 29 E N -4.324 115.849 120.200 -0.045 0.000 3.632 29 E HA 0.130 4.470 4.350 -0.015 0.000 0.149 29 E C -0.594 176.002 176.600 -0.008 0.000 0.970 29 E CA -0.630 55.770 56.400 0.000 0.000 1.498 29 E CB -0.044 29.695 29.700 0.066 0.000 1.095 29 E HN -0.055 8.322 8.360 0.028 0.000 0.399 30 T N -1.845 112.693 114.554 -0.028 0.000 7.087 30 T HA -0.490 3.910 4.350 -0.077 -0.096 0.579 30 T C -0.959 173.728 174.700 -0.021 0.000 1.270 30 T CA 1.550 63.622 62.100 -0.048 0.000 3.010 30 T CB -0.726 68.110 68.868 -0.053 0.000 2.108 30 T HN -0.095 8.125 8.240 -0.033 0.000 0.373 31 S N 0.140 115.829 115.700 -0.018 0.000 2.655 31 S HA 0.071 4.542 4.470 0.003 0.000 0.273 31 S C -0.998 173.604 174.600 0.003 0.000 1.177 31 S CA -0.800 57.397 58.200 -0.004 0.000 0.918 31 S CB 1.255 64.451 63.200 -0.005 0.000 1.217 31 S HN 0.056 8.351 8.310 -0.024 0.000 0.492 32 S N 2.356 118.060 115.700 0.007 0.000 2.641 32 S HA -0.002 4.478 4.470 0.017 0.000 0.261 32 S C 0.433 175.045 174.600 0.019 0.000 1.257 32 S CA 1.598 59.806 58.200 0.014 0.000 0.983 32 S CB 0.334 63.541 63.200 0.011 0.000 0.990 32 S HN 0.235 8.548 8.310 0.006 0.000 0.572 33 Q N -4.191 115.624 119.800 0.026 0.000 2.608 33 Q HA -0.273 4.086 4.340 0.032 0.000 0.154 33 Q C -1.606 174.431 176.000 0.061 0.000 1.090 33 Q CA 1.933 57.756 55.803 0.034 0.000 1.183 33 Q CB -1.108 27.645 28.738 0.026 0.000 1.087 33 Q HN 0.591 8.876 8.270 0.024 0.000 1.015 34 c N -0.033 118.607 118.600 0.067 0.000 2.340 34 c HA 0.225 4.908 4.570 0.188 0.000 0.323 34 c C -0.260 173.913 174.090 0.138 0.000 1.260 34 c CA -1.144 55.266 56.329 0.135 0.000 1.464 34 c CB 0.300 42.861 42.510 0.084 0.000 2.156 34 c HN -0.703 7.427 8.230 0.043 0.126 0.476 35 S N 5.352 121.156 115.700 0.174 0.000 2.811 35 S HA -0.122 4.395 4.470 0.079 0.000 0.325 35 S C -0.406 174.285 174.600 0.151 0.000 1.224 35 S CA 1.244 59.522 58.200 0.130 0.000 1.125 35 S CB 0.626 63.890 63.200 0.106 0.000 0.867 35 S HN 0.339 8.762 8.310 0.188 0.000 0.512 36 K N 7.151 127.597 120.400 0.076 0.000 2.533 36 K HA 0.412 4.776 4.320 0.072 0.000 0.207 36 K C -1.941 174.670 176.600 0.018 0.000 1.052 36 K CA -3.814 52.502 56.287 0.047 0.000 1.030 36 K CB -1.017 31.490 32.500 0.011 0.000 1.522 36 K HN -0.211 8.071 8.250 0.053 0.000 0.543 37 P HA 0.141 4.547 4.420 -0.023 0.000 0.249 37 P C -1.758 175.494 177.300 -0.080 0.000 1.593 37 P CA -0.095 62.984 63.100 -0.035 0.000 0.896 37 P CB 0.001 31.675 31.700 -0.042 0.000 1.581 38 G N -2.197 106.578 108.800 -0.042 0.000 2.554 38 G HA2 0.196 4.307 3.960 -0.033 0.000 0.306 38 G HA3 0.196 4.235 3.960 -0.008 -0.083 0.306 38 G C -2.909 171.988 174.900 -0.004 0.000 1.320 38 G CA 0.041 45.129 45.100 -0.021 0.000 0.800 38 G HN -0.670 7.487 8.290 -0.016 0.124 0.481 39 V N -1.383 118.537 119.914 0.009 0.000 3.078 39 V HA 0.459 4.541 4.120 -0.065 0.000 0.311 39 V C -2.180 173.862 176.094 -0.087 0.000 1.138 39 V CA -2.691 59.566 62.300 -0.072 0.000 1.007 39 V CB 4.198 35.932 31.823 -0.148 0.000 1.045 39 V HN -0.244 7.965 8.190 0.065 0.020 0.432 40 I N 2.242 122.703 120.570 -0.182 0.000 3.062 40 I HA 0.622 5.013 4.170 0.026 -0.206 0.318 40 I C -1.243 174.698 176.117 -0.293 0.000 1.026 40 I CA -1.047 60.181 61.300 -0.120 0.000 1.096 40 I CB 2.377 40.282 38.000 -0.159 0.000 1.348 40 I HN -0.312 7.791 8.210 -0.177 0.000 0.543 41 F N -0.823 119.237 119.950 0.183 0.000 2.745 41 F HA 0.204 4.937 4.527 0.343 0.000 0.316 41 F C -1.568 174.343 175.800 0.184 0.000 1.155 41 F CA -0.579 57.575 58.000 0.257 0.000 0.937 41 F CB 4.514 43.678 39.000 0.274 0.000 1.361 41 F HN -0.482 7.927 8.300 0.182 0.000 0.472 42 L N 1.452 122.955 121.223 0.467 0.000 2.783 42 L HA 0.261 4.718 4.340 0.196 0.000 0.265 42 L C -1.305 175.700 176.870 0.226 0.000 1.398 42 L CA -1.302 53.704 54.840 0.278 0.000 0.802 42 L CB 0.779 43.014 42.059 0.294 0.000 1.126 42 L HN 0.363 8.955 8.230 0.604 0.000 0.529 43 T N -1.257 113.413 114.554 0.194 0.000 2.848 43 T HA -0.232 4.353 4.350 0.171 -0.133 0.340 43 T C 1.565 176.364 174.700 0.164 0.000 1.091 43 T CA 0.816 63.011 62.100 0.160 0.000 1.123 43 T CB 1.116 70.026 68.868 0.069 0.000 1.042 43 T HN -0.528 7.834 8.240 0.204 0.000 0.544 44 K N -1.793 118.728 120.400 0.202 0.000 2.442 44 K HA -0.249 4.137 4.320 0.109 0.000 0.198 44 K C 0.867 177.549 176.600 0.137 0.000 1.044 44 K CA 1.127 57.500 56.287 0.143 0.000 0.948 44 K CB -1.192 31.371 32.500 0.105 0.000 0.762 44 K HN 0.292 8.706 8.250 0.274 0.000 0.472 45 R N -0.758 119.838 120.500 0.160 0.000 2.547 45 R HA 0.080 4.482 4.340 0.103 0.000 0.258 45 R C 0.034 176.370 176.300 0.060 0.000 1.115 45 R CA -1.426 54.737 56.100 0.106 0.000 1.152 45 R CB -0.795 29.557 30.300 0.087 0.000 1.221 45 R HN -0.718 7.599 8.270 0.193 0.069 0.539 46 S N -2.532 113.208 115.700 0.067 0.000 3.419 46 S HA -0.362 4.142 4.470 0.058 0.000 0.350 46 S C -0.939 173.679 174.600 0.030 0.000 1.128 46 S CA 1.550 59.779 58.200 0.048 0.000 0.999 46 S CB -0.426 62.794 63.200 0.034 0.000 0.923 46 S HN -0.390 7.856 8.310 0.085 0.115 0.522 47 R N -0.266 120.252 120.500 0.030 0.000 2.278 47 R HA 0.174 4.513 4.340 -0.002 0.000 0.322 47 R C -1.243 175.073 176.300 0.026 0.000 1.058 47 R CA -1.496 54.608 56.100 0.006 0.000 0.991 47 R CB 0.241 30.524 30.300 -0.027 0.000 1.140 47 R HN -0.931 7.320 8.270 0.044 0.046 0.518 48 Q N 4.235 124.047 119.800 0.020 0.000 2.330 48 Q HA -0.013 4.634 4.340 0.098 -0.248 0.279 48 Q C -0.959 175.077 176.000 0.059 0.000 1.024 48 Q CA 0.334 56.160 55.803 0.039 0.000 0.900 48 Q CB 0.408 29.118 28.738 -0.047 0.000 1.221 48 Q HN 0.133 8.402 8.270 -0.002 0.000 0.396 49 V N 0.842 120.845 119.914 0.150 0.000 3.130 49 V HA 0.224 4.395 4.120 0.085 0.000 0.310 49 V C -1.100 175.150 176.094 0.260 0.000 1.158 49 V CA -2.123 60.274 62.300 0.162 0.000 1.029 49 V CB 4.222 36.134 31.823 0.147 0.000 1.057 49 V HN -0.482 7.852 8.190 0.241 0.000 0.436 50 c N 0.573 119.307 118.600 0.223 0.000 2.548 50 c HA 0.875 5.802 4.570 0.228 -0.220 0.412 50 c C -0.634 173.715 174.090 0.432 0.000 1.588 50 c CA -1.610 54.871 56.329 0.253 0.000 1.861 50 c CB 2.415 45.014 42.510 0.147 0.000 1.983 50 c HN 0.548 8.870 8.230 0.154 0.000 0.497 51 A N -1.621 121.420 122.820 0.368 0.000 2.608 51 A HA 0.166 4.859 4.320 0.622 0.000 0.292 51 A C -2.603 175.113 177.584 0.220 0.000 1.066 51 A CA -0.931 51.367 52.037 0.435 0.000 0.676 51 A CB 3.027 22.239 19.000 0.354 0.000 1.277 51 A HN -0.271 8.028 8.150 0.247 0.000 0.413 52 D N -0.041 120.479 120.400 0.200 0.000 2.346 52 D HA 0.087 4.814 4.640 0.144 0.000 0.236 52 D C 0.909 177.188 176.300 -0.034 0.000 1.259 52 D CA -0.625 53.431 54.000 0.094 0.000 0.898 52 D CB -0.017 40.830 40.800 0.078 0.000 1.178 52 D HN -0.316 8.543 8.370 0.286 -0.318 0.457 53 P HA 0.017 4.401 4.420 -0.061 0.000 0.249 53 P C -1.253 176.000 177.300 -0.079 0.000 1.241 53 P CA 0.424 63.488 63.100 -0.060 0.000 0.781 53 P CB 0.417 32.091 31.700 -0.043 0.000 1.088 54 S N -2.322 113.315 115.700 -0.105 0.000 2.690 54 S HA 0.091 4.481 4.470 -0.132 0.000 0.227 54 S C -0.803 173.693 174.600 -0.173 0.000 0.750 54 S CA -0.520 57.608 58.200 -0.121 0.000 1.015 54 S CB 0.088 63.246 63.200 -0.070 0.000 1.556 54 S HN -0.182 7.963 8.310 -0.103 0.104 0.487 55 E N 1.884 121.904 120.200 -0.300 0.000 2.415 55 E HA -0.080 4.153 4.350 -0.194 0.000 0.262 55 E C -0.214 176.122 176.600 -0.440 0.000 1.038 55 E CA 0.658 56.786 56.400 -0.452 0.000 0.921 55 E CB 0.731 29.744 29.700 -1.145 0.000 0.950 55 E HN -0.348 7.819 8.360 -0.321 0.000 0.438 56 E N 2.903 122.970 120.200 -0.221 0.000 2.358 56 E HA -0.189 4.080 4.350 -0.135 0.000 0.195 56 E C 0.035 176.555 176.600 -0.133 0.000 1.010 56 E CA 1.972 58.304 56.400 -0.113 0.000 0.856 56 E CB 0.077 29.791 29.700 0.024 0.000 0.795 56 E HN 0.598 8.917 8.360 -0.069 0.000 0.504 57 W N -7.061 114.149 121.300 -0.151 0.000 2.996 57 W HA 0.039 4.486 4.660 -0.355 0.000 0.270 57 W C -0.546 175.568 176.519 -0.675 0.000 1.280 57 W CA 0.085 57.227 57.345 -0.338 0.000 1.549 57 W CB 0.018 29.394 29.460 -0.139 0.000 1.079 57 W HN -0.529 7.261 8.180 -0.575 0.045 0.629 58 V N 0.721 120.038 119.914 -0.995 0.000 3.235 58 V HA -0.149 3.751 4.120 -0.367 0.000 0.259 58 V C 1.252 177.118 176.094 -0.380 0.000 1.133 58 V CA 2.020 63.926 62.300 -0.656 0.000 1.128 58 V CB 0.020 31.396 31.823 -0.745 0.000 0.757 58 V HN -0.477 6.811 8.190 -1.252 0.150 0.469 59 Q N -2.074 117.500 119.800 -0.376 0.000 2.435 59 Q HA -0.243 3.992 4.340 -0.175 0.000 0.207 59 Q C 1.546 177.434 176.000 -0.187 0.000 0.956 59 Q CA 2.360 58.031 55.803 -0.220 0.000 0.917 59 Q CB -0.143 28.490 28.738 -0.175 0.000 0.997 59 Q HN -0.448 7.520 8.270 -0.440 0.038 0.497 60 K N 1.157 121.383 120.400 -0.291 0.000 2.121 60 K HA -0.108 4.174 4.320 -0.063 0.000 0.203 60 K C 1.960 178.582 176.600 0.037 0.000 1.041 60 K CA 2.274 58.474 56.287 -0.145 0.000 0.969 60 K CB -0.226 32.182 32.500 -0.153 0.000 0.799 60 K HN -0.710 7.190 8.250 -0.487 0.058 0.456 61 Y N -4.049 116.315 120.300 0.106 0.000 2.574 61 Y HA -0.172 4.433 4.550 0.091 0.000 0.294 61 Y C 2.201 178.112 175.900 0.018 0.000 1.142 61 Y CA 0.358 58.539 58.100 0.135 0.000 1.314 61 Y CB -0.891 37.768 38.460 0.332 0.000 0.991 61 Y HN -0.659 7.079 8.280 -0.904 0.000 0.555 62 V N -1.813 118.127 119.914 0.044 0.000 3.085 62 V HA -0.079 3.857 4.120 -0.307 0.000 0.245 62 V C 0.756 176.768 176.094 -0.136 0.000 1.114 62 V CA 0.936 63.158 62.300 -0.130 0.000 1.108 62 V CB 0.238 32.007 31.823 -0.089 0.000 0.798 62 V HN -0.606 7.589 8.190 -0.008 -0.010 0.471 63 S N -1.263 114.388 115.700 -0.081 0.000 2.500 63 S HA -0.233 4.192 4.470 -0.075 0.000 0.239 63 S C 0.663 175.227 174.600 -0.061 0.000 0.989 63 S CA 2.648 60.808 58.200 -0.067 0.000 0.951 63 S CB 0.021 63.192 63.200 -0.048 0.000 0.759 63 S HN -0.656 7.426 8.310 -0.069 0.187 0.523 64 D N -1.426 118.937 120.400 -0.063 0.000 2.399 64 D HA 0.130 4.739 4.640 -0.051 0.000 0.269 64 D C -0.730 175.505 176.300 -0.107 0.000 1.105 64 D CA 0.537 54.505 54.000 -0.054 0.000 0.844 64 D CB 2.250 43.048 40.800 -0.003 0.000 1.372 64 D HN -0.522 7.740 8.370 -0.060 0.073 0.517 65 L N 0.392 121.496 121.223 -0.199 0.000 2.725 65 L HA 0.245 4.437 4.340 -0.246 0.000 0.270 65 L C -0.367 175.926 176.870 -0.962 0.000 1.422 65 L CA -0.296 54.330 54.840 -0.356 0.000 0.770 65 L CB 0.868 42.805 42.059 -0.203 0.000 1.081 65 L HN -0.786 7.241 8.230 -0.186 0.091 0.527 66 E N 0.760 120.538 120.200 -0.703 0.000 2.474 66 E HA 0.008 3.393 4.350 -1.609 0.000 0.194 66 E C -1.160 175.278 176.600 -0.271 0.000 1.041 66 E CA 0.691 56.611 56.400 -0.799 0.000 0.874 66 E CB 0.980 30.515 29.700 -0.275 0.000 0.914 66 E HN 0.050 8.179 8.360 -0.385 0.000 0.498 67 L N -2.628 118.503 121.223 -0.154 0.000 2.429 67 L HA 0.171 4.641 4.340 0.217 0.000 0.254 67 L C -1.304 175.567 176.870 0.001 0.000 1.287 67 L CA 0.653 55.534 54.840 0.067 0.000 0.812 67 L CB -0.053 42.041 42.059 0.059 0.000 0.994 67 L HN -0.602 7.415 8.230 -0.265 0.054 0.581 68 S N 0.179 115.873 115.700 -0.010 0.000 2.631 68 S HA -0.005 4.451 4.470 -0.023 0.000 0.217 68 S C 0.467 175.068 174.600 0.002 0.000 0.958 68 S CA -0.045 58.146 58.200 -0.015 0.000 0.920 68 S CB -0.019 63.168 63.200 -0.023 0.000 0.776 68 S HN 0.329 8.638 8.310 -0.002 0.000 0.517 69 A N 0.000 122.827 122.820 0.012 0.000 2.254 69 A HA 0.000 4.323 4.320 0.005 0.000 0.244 69 A CA 0.000 52.041 52.037 0.007 0.000 0.836 69 A CB 0.000 19.002 19.000 0.003 0.000 0.831 69 A HN 0.000 8.078 8.150 0.025 0.087 0.486