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 1cdq_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQcYNcPNPT ADcKTAVNcS SDFDAcLITK AGLQVYNKcW KFEHcNFNDV DATA SEQUENCE TTRLRENELT YYccKKDLcN FNEQLEN 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 L HA 0.000 4.377 4.340 0.061 0.000 0.000 1 L C 0.000 176.905 176.870 0.058 0.000 0.000 1 L CA 0.000 54.881 54.840 0.068 0.000 0.000 1 L CB 0.000 42.117 42.059 0.097 0.000 0.000 2 Q N 1.731 121.552 119.800 0.035 0.000 2.256 2 Q HA 0.298 4.747 4.340 -0.013 -0.116 0.232 2 Q C -0.509 175.484 176.000 -0.012 0.000 0.965 2 Q CA 0.223 56.018 55.803 -0.013 0.000 0.908 2 Q CB 1.762 30.465 28.738 -0.058 0.000 1.209 2 Q HN 0.217 8.511 8.270 0.040 0.000 0.489 3 c N -1.975 116.577 118.600 -0.081 0.000 3.284 3 c HA 0.264 4.866 4.570 0.053 0.000 0.338 3 c C -1.789 172.220 174.090 -0.135 0.000 1.237 3 c CA 0.169 56.481 56.329 -0.027 0.000 1.276 3 c CB 3.962 46.500 42.510 0.047 0.000 1.601 3 c HN 0.335 8.491 8.230 -0.124 0.000 0.494 4 Y N 1.120 121.455 120.300 0.059 0.000 2.452 4 Y HA 0.386 5.222 4.550 0.049 -0.257 0.348 4 Y C -0.741 175.179 175.900 0.034 0.000 0.985 4 Y CA -0.299 57.830 58.100 0.049 0.000 1.214 4 Y CB 0.239 38.732 38.460 0.055 0.000 1.136 4 Y HN 0.600 9.133 8.280 0.421 0.000 0.523 5 N N 3.211 121.982 118.700 0.118 0.000 2.362 5 N HA 0.336 5.286 4.740 0.087 -0.158 0.298 5 N C -1.828 173.730 175.510 0.080 0.000 1.048 5 N CA -0.986 52.114 53.050 0.082 0.000 0.858 5 N CB 2.909 41.422 38.487 0.042 0.000 1.218 5 N HN -0.182 8.240 8.380 0.070 0.000 0.488 6 c N 2.569 121.211 118.600 0.069 0.000 3.171 6 c HA 0.429 5.029 4.570 0.050 0.000 0.308 6 c C -1.993 172.121 174.090 0.039 0.000 1.334 6 c CA -3.272 53.087 56.329 0.051 0.000 1.473 6 c CB 1.635 44.171 42.510 0.043 0.000 1.866 6 c HN -0.080 8.192 8.230 0.070 0.000 0.465 7 P HA 0.032 4.471 4.420 0.032 0.000 0.231 7 P C -1.575 175.737 177.300 0.021 0.000 1.168 7 P CA 0.985 64.101 63.100 0.027 0.000 0.779 7 P CB 0.389 32.101 31.700 0.021 0.000 0.844 8 N N -2.304 116.399 118.700 0.006 0.000 2.494 8 N HA 0.350 5.088 4.740 -0.003 0.000 0.270 8 N C -2.612 172.856 175.510 -0.070 0.000 1.285 8 N CA -2.023 51.015 53.050 -0.019 0.000 0.812 8 N CB 2.123 40.595 38.487 -0.024 0.000 1.557 8 N HN -0.515 7.821 8.380 0.006 0.046 0.487 9 P HA 0.142 4.413 4.420 -0.304 -0.033 0.252 9 P C -1.155 175.971 177.300 -0.289 0.000 1.727 9 P CA -0.258 62.624 63.100 -0.363 0.000 1.134 9 P CB -1.136 30.062 31.700 -0.837 0.000 1.876 10 T N 2.873 117.323 114.554 -0.172 0.000 2.934 10 T HA 0.059 4.334 4.350 -0.125 0.000 0.283 10 T C -0.230 174.396 174.700 -0.123 0.000 1.005 10 T CA -2.495 59.531 62.100 -0.123 0.000 1.041 10 T CB 2.334 71.161 68.868 -0.069 0.000 1.042 10 T HN -0.431 7.704 8.240 -0.132 0.026 0.505 11 A N 4.003 126.765 122.820 -0.097 0.000 2.833 11 A HA 0.085 4.345 4.320 -0.099 0.000 0.293 11 A C -1.401 176.144 177.584 -0.066 0.000 1.338 11 A CA 0.388 52.374 52.037 -0.085 0.000 0.959 11 A CB -0.363 18.595 19.000 -0.071 0.000 1.094 11 A HN 0.450 8.550 8.150 -0.083 0.000 0.569 12 D N -6.017 114.346 120.400 -0.061 0.000 3.710 12 D HA -0.029 4.579 4.640 -0.053 0.000 0.274 12 D C -1.033 175.249 176.300 -0.031 0.000 1.572 12 D CA -0.969 53.004 54.000 -0.045 0.000 0.782 12 D CB -1.632 39.149 40.800 -0.031 0.000 1.393 12 D HN -0.298 7.941 8.370 -0.065 0.092 0.671 13 c N 1.103 119.682 118.600 -0.036 0.000 2.657 13 c HA 0.000 4.582 4.570 0.020 0.000 0.404 13 c C -0.572 173.544 174.090 0.043 0.000 1.291 13 c CA 1.714 58.050 56.329 0.011 0.000 2.218 13 c CB 0.594 43.120 42.510 0.027 0.000 2.687 13 c HN -0.017 8.177 8.230 -0.059 0.000 0.634 14 K N 3.840 124.312 120.400 0.120 0.000 2.734 14 K HA 0.296 4.769 4.320 0.255 0.000 0.200 14 K C -1.310 175.449 176.600 0.266 0.000 1.120 14 K CA -0.644 55.768 56.287 0.208 0.000 1.067 14 K CB 0.534 33.105 32.500 0.118 0.000 0.771 14 K HN 0.356 8.668 8.250 0.104 0.000 0.481 15 T N 3.780 118.495 114.554 0.268 0.000 2.897 15 T HA 0.007 4.409 4.350 0.087 0.000 0.294 15 T C -1.844 172.869 174.700 0.022 0.000 1.004 15 T CA 0.778 62.959 62.100 0.135 0.000 1.106 15 T CB 1.410 70.337 68.868 0.099 0.000 0.949 15 T HN -0.514 7.895 8.240 0.280 0.000 0.520 16 A N 6.036 128.800 122.820 -0.094 0.000 2.363 16 A HA 0.351 4.489 4.320 -0.513 -0.126 0.296 16 A C -1.808 175.692 177.584 -0.140 0.000 1.237 16 A CA -0.953 50.919 52.037 -0.275 0.000 0.773 16 A CB 1.490 20.332 19.000 -0.263 0.000 1.153 16 A HN 0.205 8.334 8.150 -0.035 0.000 0.473 17 V N 2.883 122.724 119.914 -0.121 0.000 2.914 17 V HA 0.153 4.250 4.120 -0.038 0.000 0.314 17 V C -1.023 175.053 176.094 -0.029 0.000 1.084 17 V CA -2.486 59.786 62.300 -0.046 0.000 0.963 17 V CB 4.245 36.062 31.823 -0.009 0.000 1.025 17 V HN 0.419 8.512 8.190 -0.162 0.000 0.432 18 N N 2.999 121.699 118.700 0.000 0.000 2.405 18 N HA -0.004 4.745 4.740 0.015 0.000 0.260 18 N C -0.588 174.966 175.510 0.074 0.000 1.152 18 N CA 0.617 53.682 53.050 0.025 0.000 0.948 18 N CB -0.351 38.149 38.487 0.022 0.000 1.111 18 N HN 0.116 8.497 8.380 0.002 0.000 0.485 19 c N 4.180 122.844 118.600 0.107 0.000 5.072 19 c HA -0.083 4.634 4.570 0.245 0.000 0.295 19 c C -0.288 173.974 174.090 0.287 0.000 1.225 19 c CA 1.727 58.200 56.329 0.240 0.000 1.872 19 c CB -0.237 42.412 42.510 0.232 0.000 2.025 19 c HN 0.042 8.319 8.230 0.078 0.000 0.406 20 S N -2.761 113.087 115.700 0.246 0.000 3.538 20 S HA -0.423 4.086 4.470 0.066 0.000 0.640 20 S C -1.370 173.160 174.600 -0.116 0.000 2.388 20 S CA 1.291 59.539 58.200 0.079 0.000 2.560 20 S CB 0.093 63.311 63.200 0.030 0.000 0.328 20 S HN 0.297 8.760 8.310 0.256 0.000 1.791 21 S N -0.487 115.064 115.700 -0.248 0.000 3.963 21 S HA -0.197 4.086 4.470 -0.313 0.000 0.438 21 S C -1.628 172.446 174.600 -0.876 0.000 0.879 21 S CA 0.504 58.419 58.200 -0.476 0.000 1.262 21 S CB -0.045 62.878 63.200 -0.461 0.000 0.850 21 S HN 0.109 8.330 8.310 -0.148 0.000 0.570 22 D N -3.605 116.492 120.400 -0.505 0.000 2.835 22 D HA -0.297 4.215 4.640 -0.214 0.000 0.230 22 D C -2.055 174.043 176.300 -0.337 0.000 1.130 22 D CA 1.376 55.127 54.000 -0.415 0.000 0.738 22 D CB -0.038 40.501 40.800 -0.435 0.000 1.090 22 D HN -0.082 8.105 8.370 -0.305 0.000 0.433 23 F N -3.475 116.464 119.950 -0.018 0.000 2.507 23 F HA 0.106 4.630 4.527 -0.005 0.000 0.328 23 F C -1.293 174.532 175.800 0.042 0.000 1.136 23 F CA -1.868 56.136 58.000 0.007 0.000 0.930 23 F CB 1.348 40.356 39.000 0.012 0.000 1.166 23 F HN -0.615 7.600 8.300 -0.121 0.012 0.436 24 D N 2.814 123.383 120.400 0.282 0.000 2.525 24 D HA 0.159 4.903 4.640 0.174 0.000 0.231 24 D C -1.621 174.822 176.300 0.239 0.000 1.216 24 D CA 0.025 54.148 54.000 0.205 0.000 0.813 24 D CB 3.071 43.963 40.800 0.154 0.000 1.108 24 D HN 0.195 8.751 8.370 0.310 0.000 0.524 25 A N -1.262 121.716 122.820 0.264 0.000 2.457 25 A HA 0.669 5.398 4.320 0.257 -0.255 0.283 25 A C -1.781 175.922 177.584 0.199 0.000 1.166 25 A CA -1.735 50.459 52.037 0.261 0.000 0.740 25 A CB 1.209 20.397 19.000 0.313 0.000 1.181 25 A HN -0.584 7.726 8.150 0.267 0.000 0.446 26 c N 3.514 122.215 118.600 0.168 0.000 2.703 26 c HA -0.142 4.496 4.570 0.114 0.000 0.411 26 c C -1.258 172.916 174.090 0.139 0.000 1.290 26 c CA 1.739 58.155 56.329 0.144 0.000 2.054 26 c CB 0.572 43.177 42.510 0.159 0.000 2.732 26 c HN 0.293 8.628 8.230 0.176 0.000 0.650 27 L N 5.136 126.441 121.223 0.136 0.000 2.376 27 L HA 0.503 4.992 4.340 0.044 -0.123 0.275 27 L C -2.513 174.401 176.870 0.074 0.000 0.987 27 L CA -0.602 54.291 54.840 0.089 0.000 0.828 27 L CB 3.591 45.721 42.059 0.119 0.000 1.249 27 L HN -0.067 8.244 8.230 0.136 0.000 0.409 28 I N 7.581 128.177 120.570 0.043 0.000 2.555 28 I HA 0.562 4.901 4.170 0.037 -0.147 0.275 28 I C -1.647 174.474 176.117 0.005 0.000 1.082 28 I CA -1.742 59.567 61.300 0.014 0.000 1.167 28 I CB 1.209 39.172 38.000 -0.062 0.000 1.312 28 I HN 0.013 8.249 8.210 0.044 0.000 0.493 29 T N 11.104 125.681 114.554 0.040 0.000 2.727 29 T HA 0.127 4.465 4.350 -0.020 0.000 0.298 29 T C -2.040 172.735 174.700 0.126 0.000 0.942 29 T CA 0.695 62.809 62.100 0.024 0.000 0.997 29 T CB 0.207 69.023 68.868 -0.088 0.000 0.917 29 T HN -0.254 8.037 8.240 0.084 0.000 0.487 30 K N 9.063 129.496 120.400 0.055 0.000 2.347 30 K HA 0.341 4.865 4.320 0.110 -0.138 0.262 30 K C -0.056 176.587 176.600 0.072 0.000 1.052 30 K CA -1.121 55.205 56.287 0.065 0.000 0.946 30 K CB 0.765 33.259 32.500 -0.010 0.000 1.220 30 K HN 0.458 8.711 8.250 0.005 0.000 0.450 31 A N 8.219 131.121 122.820 0.136 0.000 3.105 31 A HA 0.189 4.549 4.320 0.066 0.000 0.272 31 A C -1.178 176.449 177.584 0.073 0.000 1.466 31 A CA -0.720 51.377 52.037 0.101 0.000 1.101 31 A CB -1.197 17.888 19.000 0.143 0.000 1.065 31 A HN 0.170 8.462 8.150 0.236 0.000 0.643 32 G N 0.034 108.860 108.800 0.044 0.000 3.110 32 G HA2 -0.292 3.678 3.960 0.016 0.000 0.238 32 G HA3 -0.292 3.685 3.960 0.028 0.000 0.238 32 G C -0.322 174.584 174.900 0.009 0.000 1.647 32 G CA 0.605 45.719 45.100 0.024 0.000 1.146 32 G HN -0.402 7.812 8.290 0.037 0.098 0.545 33 L N -0.215 121.011 121.223 0.005 0.000 2.298 33 L HA 0.218 4.547 4.340 -0.019 0.000 0.209 33 L C -0.588 176.263 176.870 -0.031 0.000 1.084 33 L CA 0.617 55.448 54.840 -0.014 0.000 0.816 33 L CB 0.442 42.493 42.059 -0.013 0.000 0.967 33 L HN -0.026 8.212 8.230 0.014 0.000 0.460 34 Q N -0.094 119.692 119.800 -0.024 0.000 2.288 34 Q HA -0.101 4.163 4.340 -0.127 0.000 0.254 34 Q C -1.465 174.469 176.000 -0.109 0.000 0.932 34 Q CA -0.707 55.039 55.803 -0.094 0.000 0.902 34 Q CB 0.918 29.606 28.738 -0.083 0.000 1.203 34 Q HN -0.394 7.880 8.270 0.008 0.000 0.415 35 V N 1.361 121.143 119.914 -0.221 0.000 2.715 35 V HA 0.328 4.578 4.120 0.008 -0.126 0.310 35 V C -0.583 175.316 176.094 -0.325 0.000 1.054 35 V CA -2.526 59.688 62.300 -0.142 0.000 0.928 35 V CB 2.706 34.467 31.823 -0.104 0.000 1.007 35 V HN 0.061 8.097 8.190 -0.256 0.000 0.437 36 Y N 3.467 123.753 120.300 -0.023 0.000 2.464 36 Y HA 0.085 4.643 4.550 0.013 0.000 0.326 36 Y C -1.723 174.186 175.900 0.015 0.000 0.969 36 Y CA -1.400 56.702 58.100 0.002 0.000 1.270 36 Y CB 1.077 39.537 38.460 0.000 0.000 1.103 36 Y HN 0.345 8.756 8.280 0.218 0.000 0.491 37 N N 5.556 124.319 118.700 0.106 0.000 2.521 37 N HA 0.208 5.015 4.740 0.112 0.000 0.236 37 N C -1.256 174.336 175.510 0.137 0.000 1.067 37 N CA 0.243 53.361 53.050 0.114 0.000 0.939 37 N CB 0.853 39.401 38.487 0.101 0.000 1.201 37 N HN 0.514 8.917 8.380 0.039 0.000 0.511 38 K N 2.348 122.839 120.400 0.152 0.000 2.532 38 K HA 0.471 4.831 4.320 0.066 0.000 0.265 38 K C -2.031 174.615 176.600 0.077 0.000 0.948 38 K CA -1.430 54.928 56.287 0.118 0.000 0.842 38 K CB 5.083 37.700 32.500 0.196 0.000 1.392 38 K HN -0.492 7.855 8.250 0.161 0.000 0.436 39 c N 1.347 119.872 118.600 -0.125 0.000 2.604 39 c HA -0.167 4.340 4.570 -0.105 0.000 0.396 39 c C -1.408 172.550 174.090 -0.220 0.000 1.282 39 c CA 1.060 57.206 56.329 -0.305 0.000 2.292 39 c CB -0.034 41.940 42.510 -0.893 0.000 2.633 39 c HN 0.449 8.565 8.230 -0.191 0.000 0.620 40 W N 4.158 125.295 121.300 -0.273 0.000 3.137 40 W HA 0.254 4.826 4.660 -0.145 0.000 0.324 40 W C -2.692 173.828 176.519 0.002 0.000 1.253 40 W CA -1.139 56.131 57.345 -0.125 0.000 1.183 40 W CB 4.093 33.515 29.460 -0.064 0.000 1.424 40 W HN 0.287 8.491 8.180 0.040 0.000 0.566 41 K N 1.175 121.681 120.400 0.177 0.000 2.090 41 K HA 0.122 4.587 4.320 0.240 0.000 0.250 41 K C -0.553 176.253 176.600 0.344 0.000 1.004 41 K CA -0.722 55.691 56.287 0.210 0.000 0.919 41 K CB 0.912 33.376 32.500 -0.061 0.000 1.045 41 K HN 0.211 8.328 8.250 -0.222 0.000 0.471 42 F N 2.083 122.131 119.950 0.165 0.000 2.512 42 F HA -0.124 4.500 4.527 0.162 0.000 0.296 42 F C 1.655 177.554 175.800 0.166 0.000 1.110 42 F CA 3.218 61.308 58.000 0.150 0.000 1.446 42 F CB 0.207 39.263 39.000 0.094 0.000 1.092 42 F HN 0.225 8.751 8.300 0.377 0.000 0.554 43 E N -1.611 118.803 120.200 0.356 0.000 2.158 43 E HA -0.182 4.374 4.350 0.343 0.000 0.191 43 E C 0.202 177.061 176.600 0.432 0.000 0.982 43 E CA 1.629 58.238 56.400 0.349 0.000 0.823 43 E CB -0.208 29.674 29.700 0.303 0.000 0.766 43 E HN 0.502 9.005 8.360 0.294 0.033 0.468 44 H N -5.069 114.126 119.070 0.208 0.000 2.519 44 H HA 0.157 5.096 4.556 0.163 -0.285 0.289 44 H C -1.002 174.449 175.328 0.205 0.000 1.040 44 H CA -0.927 55.286 56.048 0.274 0.000 1.165 44 H CB -0.309 29.712 29.762 0.430 0.000 1.462 44 H HN -0.210 8.313 8.280 0.405 0.000 0.555 45 c N 0.479 119.151 118.600 0.119 0.000 2.138 45 c HA 0.056 4.424 4.570 -0.337 0.000 0.398 45 c C -1.202 172.800 174.090 -0.147 0.000 1.029 45 c CA 0.107 56.340 56.329 -0.159 0.000 1.426 45 c CB -2.787 39.539 42.510 -0.307 0.000 1.652 45 c HN -0.743 7.363 8.230 0.120 0.196 0.486 46 N N 2.106 120.581 118.700 -0.376 0.000 3.243 46 N HA 0.139 4.902 4.740 0.038 0.000 0.280 46 N C -1.015 174.056 175.510 -0.733 0.000 1.545 46 N CA -1.304 51.578 53.050 -0.280 0.000 0.854 46 N CB 2.199 40.635 38.487 -0.086 0.000 1.612 46 N HN -0.524 7.522 8.380 -0.557 0.000 0.577 47 F N 1.703 121.455 119.950 -0.331 0.000 2.669 47 F HA 0.045 4.242 4.527 -0.550 0.000 0.353 47 F C -0.622 175.026 175.800 -0.253 0.000 1.192 47 F CA 0.842 58.650 58.000 -0.320 0.000 1.317 47 F CB -1.658 37.300 39.000 -0.070 0.000 1.652 47 F HN 0.387 8.760 8.300 0.122 0.000 0.608 48 N N -0.351 118.237 118.700 -0.187 0.000 2.488 48 N HA -0.098 4.609 4.740 -0.055 0.000 0.320 48 N C -0.900 174.528 175.510 -0.138 0.000 0.849 48 N CA 1.164 54.156 53.050 -0.097 0.000 1.241 48 N CB 0.749 39.212 38.487 -0.039 0.000 2.389 48 N HN -0.216 7.845 8.380 -0.432 0.060 1.185 49 D N -1.511 118.783 120.400 -0.177 0.000 2.277 49 D HA -0.075 4.526 4.640 -0.065 0.000 0.208 49 D C 1.330 177.642 176.300 0.020 0.000 0.962 49 D CA 2.737 56.694 54.000 -0.072 0.000 0.865 49 D CB 0.016 40.802 40.800 -0.024 0.000 0.939 49 D HN -0.036 8.197 8.370 -0.229 0.000 0.510 50 V N -1.694 118.012 119.914 -0.347 0.000 2.581 50 V HA -0.118 3.760 4.120 -0.403 0.000 0.240 50 V C 1.201 177.048 176.094 -0.411 0.000 1.054 50 V CA 2.500 64.421 62.300 -0.631 0.000 1.076 50 V CB 0.217 31.266 31.823 -1.289 0.000 0.748 50 V HN -0.841 7.009 8.190 -0.519 0.028 0.474 51 T N -1.737 112.564 114.554 -0.422 0.000 3.051 51 T HA -0.246 3.934 4.350 -0.282 0.000 0.269 51 T C 1.556 176.180 174.700 -0.126 0.000 1.127 51 T CA 4.153 66.099 62.100 -0.256 0.000 1.107 51 T CB -0.769 67.992 68.868 -0.178 0.000 0.898 51 T HN 0.344 8.258 8.240 -0.544 0.000 0.517 52 T N 1.233 115.733 114.554 -0.089 0.000 3.021 52 T HA 0.034 4.366 4.350 -0.029 0.000 0.245 52 T C 0.882 175.595 174.700 0.022 0.000 1.028 52 T CA 2.032 64.115 62.100 -0.027 0.000 1.139 52 T CB -0.018 68.834 68.868 -0.026 0.000 0.884 52 T HN -0.742 7.354 8.240 -0.119 0.072 0.457 53 R N 0.976 121.535 120.500 0.098 0.000 2.083 53 R HA -0.199 4.204 4.340 0.105 0.000 0.237 53 R C 1.409 177.789 176.300 0.133 0.000 1.137 53 R CA 2.458 58.662 56.100 0.174 0.000 0.951 53 R CB -0.013 30.543 30.300 0.427 0.000 0.851 53 R HN -0.588 7.747 8.270 0.109 0.000 0.434 54 L N -5.273 116.012 121.223 0.104 0.000 2.591 54 L HA 0.041 4.421 4.340 0.066 0.000 0.228 54 L C -0.690 176.165 176.870 -0.024 0.000 1.133 54 L CA -0.183 54.669 54.840 0.021 0.000 0.880 54 L CB -0.003 41.991 42.059 -0.109 0.000 1.033 54 L HN -0.612 7.670 8.230 0.087 0.000 0.450 55 R N -4.599 115.888 120.500 -0.022 0.000 3.656 55 R HA -0.292 4.037 4.340 -0.018 0.000 0.297 55 R C -1.021 175.252 176.300 -0.045 0.000 1.166 55 R CA 0.761 56.848 56.100 -0.022 0.000 0.799 55 R CB -2.233 28.066 30.300 -0.001 0.000 1.285 55 R HN -0.731 7.391 8.270 -0.009 0.142 0.477 56 E N -2.440 117.705 120.200 -0.091 0.000 2.518 56 E HA 0.098 4.410 4.350 -0.064 0.000 0.248 56 E C -1.763 174.797 176.600 -0.068 0.000 1.028 56 E CA -1.705 54.634 56.400 -0.102 0.000 0.922 56 E CB 2.831 32.404 29.700 -0.212 0.000 1.299 56 E HN -0.266 7.921 8.360 -0.113 0.105 0.457 57 N N -2.441 116.238 118.700 -0.036 0.000 2.836 57 N HA -0.037 4.732 4.740 0.048 0.000 0.311 57 N C -1.238 174.333 175.510 0.102 0.000 0.752 57 N CA 0.502 53.573 53.050 0.036 0.000 1.351 57 N CB 2.079 40.585 38.487 0.033 0.000 1.334 57 N HN -0.061 8.293 8.380 -0.043 0.000 1.396 58 E N 1.514 121.759 120.200 0.074 0.000 2.299 58 E HA -0.056 4.391 4.350 0.163 0.000 0.272 58 E C -0.853 175.794 176.600 0.078 0.000 1.043 58 E CA 1.014 57.475 56.400 0.102 0.000 0.895 58 E CB 0.008 29.746 29.700 0.063 0.000 1.011 58 E HN -0.015 8.371 8.360 0.043 0.000 0.432 59 L N -1.868 119.425 121.223 0.117 0.000 3.186 59 L HA 0.282 4.652 4.340 0.050 0.000 0.297 59 L C -1.541 175.362 176.870 0.055 0.000 0.904 59 L CA 0.246 55.114 54.840 0.047 0.000 1.061 59 L CB 1.981 44.014 42.059 -0.043 0.000 1.643 59 L HN 0.037 8.399 8.230 0.219 0.000 0.370 60 T N 0.452 115.001 114.554 -0.007 0.000 3.732 60 T HA 0.299 4.608 4.350 -0.068 0.000 0.234 60 T C -0.409 174.180 174.700 -0.185 0.000 1.146 60 T CA -1.264 60.793 62.100 -0.071 0.000 1.454 60 T CB -0.079 68.769 68.868 -0.035 0.000 0.910 60 T HN 0.175 8.407 8.240 -0.013 0.000 0.640 61 Y N 1.261 121.358 120.300 -0.337 0.000 2.863 61 Y HA -0.321 4.067 4.550 -0.270 0.000 0.359 61 Y C -1.943 173.812 175.900 -0.242 0.000 1.312 61 Y CA -1.391 56.500 58.100 -0.348 0.000 1.650 61 Y CB -1.844 36.277 38.460 -0.566 0.000 1.201 61 Y HN -0.358 7.978 8.280 0.095 0.000 0.531 62 Y N 7.848 127.915 120.300 -0.388 0.000 2.402 62 Y HA 0.218 4.443 4.550 -0.542 0.000 0.332 62 Y C -1.216 174.542 175.900 -0.238 0.000 0.960 62 Y CA -1.338 56.533 58.100 -0.382 0.000 1.228 62 Y CB 1.315 39.612 38.460 -0.273 0.000 1.120 62 Y HN -0.403 7.742 8.280 -0.042 0.109 0.491 63 c N 7.796 126.087 118.600 -0.516 0.000 2.463 63 c HA 0.939 5.752 4.570 -0.059 -0.278 0.380 63 c C -0.033 173.937 174.090 -0.201 0.000 1.264 63 c CA -0.979 55.207 56.329 -0.240 0.000 2.161 63 c CB -0.680 41.668 42.510 -0.270 0.000 2.515 63 c HN 0.346 8.119 8.230 -0.761 0.000 0.565 64 c N 1.392 120.035 118.600 0.072 0.000 3.307 64 c HA 0.417 5.066 4.570 0.131 0.000 0.350 64 c C -1.922 172.284 174.090 0.194 0.000 1.549 64 c CA -2.105 54.328 56.329 0.173 0.000 1.396 64 c CB 2.654 45.342 42.510 0.298 0.000 1.970 64 c HN 0.490 8.787 8.230 0.110 0.000 0.441 65 K N -2.253 118.259 120.400 0.186 0.000 2.895 65 K HA 0.152 4.573 4.320 0.167 0.000 0.200 65 K C -1.120 175.562 176.600 0.136 0.000 1.133 65 K CA -0.835 55.547 56.287 0.159 0.000 1.060 65 K CB 0.286 32.868 32.500 0.136 0.000 0.735 65 K HN 0.230 8.593 8.250 0.188 0.000 0.451 66 K N -0.423 120.069 120.400 0.154 0.000 2.258 66 K HA 0.181 4.567 4.320 0.110 0.000 0.236 66 K C -1.607 175.075 176.600 0.137 0.000 1.008 66 K CA -1.474 54.895 56.287 0.138 0.000 0.869 66 K CB 1.728 34.323 32.500 0.158 0.000 1.171 66 K HN -0.610 7.748 8.250 0.180 0.000 0.447 67 D N -0.661 119.804 120.400 0.109 0.000 2.358 67 D HA -0.225 4.539 4.640 0.076 -0.078 0.258 67 D C -0.104 176.270 176.300 0.125 0.000 1.223 67 D CA 0.291 54.343 54.000 0.087 0.000 0.886 67 D CB -1.005 39.826 40.800 0.051 0.000 1.120 67 D HN 0.056 8.483 8.370 0.095 0.000 0.482 68 L N -1.722 119.578 121.223 0.128 0.000 3.533 68 L HA -0.383 4.066 4.340 0.182 0.000 0.477 68 L C 0.192 177.374 176.870 0.520 0.000 1.306 68 L CA 0.520 55.515 54.840 0.258 0.000 0.850 68 L CB -2.629 39.521 42.059 0.151 0.000 1.654 68 L HN 0.193 8.357 8.230 0.087 0.118 0.863 69 c N -5.321 113.523 118.600 0.406 0.000 2.613 69 c HA 0.078 5.042 4.570 0.656 0.000 0.273 69 c C 0.234 174.431 174.090 0.179 0.000 1.304 69 c CA -1.756 54.822 56.329 0.415 0.000 1.702 69 c CB -0.651 42.025 42.510 0.277 0.000 1.792 69 c HN -0.171 8.238 8.230 0.299 0.000 0.588 70 N N 1.155 120.025 118.700 0.283 0.000 3.112 70 N HA -0.015 4.585 4.740 -0.235 0.000 0.270 70 N C -1.744 173.619 175.510 -0.245 0.000 1.385 70 N CA -0.845 52.197 53.050 -0.012 0.000 0.986 70 N CB -0.901 37.685 38.487 0.165 0.000 1.261 70 N HN -0.001 8.614 8.380 0.544 0.092 0.495 71 F N -1.976 117.832 119.950 -0.236 0.000 2.611 71 F HA 0.301 4.344 4.527 -0.807 0.000 0.374 71 F C -0.314 175.328 175.800 -0.263 0.000 1.110 71 F CA -2.256 55.489 58.000 -0.426 0.000 1.090 71 F CB 0.329 39.173 39.000 -0.259 0.000 1.388 71 F HN -1.008 6.431 8.300 -1.435 0.000 0.501 72 N N 0.539 119.233 118.700 -0.010 0.000 3.303 72 N HA -0.047 4.607 4.740 -0.144 0.000 0.304 72 N C -0.933 174.608 175.510 0.052 0.000 1.302 72 N CA 0.701 53.719 53.050 -0.053 0.000 1.213 72 N CB -0.724 37.737 38.487 -0.042 0.000 1.481 72 N HN 0.455 8.864 8.380 0.048 0.000 0.546 73 E N -1.722 118.480 120.200 0.003 0.000 3.194 73 E HA 0.032 4.396 4.350 0.024 0.000 0.114 73 E C -1.777 174.800 176.600 -0.038 0.000 0.882 73 E CA 0.656 57.129 56.400 0.123 0.000 1.545 73 E CB 0.100 30.023 29.700 0.372 0.000 0.986 73 E HN -0.120 7.972 8.360 -0.331 0.069 0.357 74 Q N -0.083 119.416 119.800 -0.502 0.000 2.389 74 Q HA -0.100 3.973 4.340 -0.446 0.000 0.198 74 Q C 0.693 176.411 176.000 -0.470 0.000 0.967 74 Q CA 2.496 57.917 55.803 -0.637 0.000 0.863 74 Q CB 0.520 28.661 28.738 -0.994 0.000 0.987 74 Q HN -0.118 7.845 8.270 -0.511 0.000 0.557 75 L N -1.307 119.653 121.223 -0.437 0.000 2.093 75 L HA -0.241 3.887 4.340 -0.353 0.000 0.208 75 L C -0.105 176.660 176.870 -0.175 0.000 1.085 75 L CA 1.785 56.444 54.840 -0.300 0.000 0.755 75 L CB 0.233 42.166 42.059 -0.210 0.000 0.904 75 L HN 0.072 8.036 8.230 -0.444 0.000 0.435 76 E N -2.548 117.564 120.200 -0.146 0.000 2.343 76 E HA -0.061 4.249 4.350 -0.068 0.000 0.269 76 E C -1.214 175.349 176.600 -0.061 0.000 1.047 76 E CA -0.044 56.307 56.400 -0.082 0.000 0.874 76 E CB 0.577 30.240 29.700 -0.062 0.000 1.033 76 E HN -0.323 7.921 8.360 -0.175 0.011 0.409 77 N N 0.000 118.677 118.700 -0.038 0.000 0.000 77 N HA 0.000 4.731 4.740 -0.015 0.000 0.000 77 N CA 0.000 53.037 53.050 -0.021 0.000 0.000 77 N CB 0.000 38.484 38.487 -0.005 0.000 0.000 77 N HN 0.000 8.359 8.380 -0.035 0.000 0.000