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 3cp1_1_A DATA FIRST_RESID 3 DATA SEQUENCE TVQARQLLSG IVQQQNDLLR AIEAQQHLLQ LTVWGIKQLX XXXXXXXXXM DATA SEQUENCE EWDREINNYT SLIHSLIEES QNQQEKNEQE LLE 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 3 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 3 T C 0.000 174.700 174.700 0.000 0.000 1.109 3 T CA 0.000 62.100 62.100 0.000 0.000 1.349 3 T CB 0.000 68.868 68.868 0.000 0.000 0.612 4 V N 2.246 122.160 119.914 0.000 0.000 2.295 4 V HA -0.200 3.910 4.120 -0.017 0.000 0.246 4 V C 2.510 178.604 176.094 0.000 0.000 1.049 4 V CA 2.072 64.372 62.300 0.000 0.000 1.024 4 V CB -0.510 31.313 31.823 0.000 0.000 0.648 4 V HN 0.496 8.686 8.190 -0.000 0.000 0.447 5 Q N -0.644 119.156 119.800 0.000 0.000 2.172 5 Q HA -0.090 4.240 4.340 -0.017 0.000 0.200 5 Q C 2.420 178.420 176.000 0.000 0.000 0.964 5 Q CA 1.388 57.191 55.803 0.000 0.000 0.855 5 Q CB -0.303 28.435 28.738 0.000 0.000 0.918 5 Q HN 0.689 8.959 8.270 -0.000 0.000 0.444 6 A N 1.469 124.289 122.820 0.000 0.000 1.858 6 A HA -0.228 4.082 4.320 -0.017 0.000 0.216 6 A C 2.034 179.618 177.584 0.000 0.000 1.190 6 A CA 1.581 53.618 52.037 0.000 0.000 0.617 6 A CB -0.533 18.467 19.000 0.000 0.000 0.827 6 A HN 0.219 8.369 8.150 -0.000 0.000 0.443 7 R N -0.882 119.618 120.500 0.000 0.000 2.120 7 R HA -0.209 4.120 4.340 -0.017 0.000 0.234 7 R C 2.349 178.649 176.300 0.000 0.000 1.123 7 R CA 1.805 57.906 56.100 0.000 0.000 0.975 7 R CB -0.179 30.121 30.300 0.000 0.000 0.866 7 R HN 0.592 8.862 8.270 -0.000 0.000 0.446 8 Q N 0.580 120.380 119.800 0.000 0.000 2.079 8 Q HA -0.139 4.190 4.340 -0.017 0.000 0.200 8 Q C 1.871 177.871 176.000 0.000 0.000 0.974 8 Q CA 1.463 57.266 55.803 0.000 0.000 0.840 8 Q CB -0.400 28.338 28.738 0.000 0.000 0.898 8 Q HN 0.365 8.635 8.270 -0.000 0.000 0.430 9 L N -0.174 121.050 121.223 0.000 0.000 2.017 9 L HA -0.087 4.243 4.340 -0.017 0.000 0.208 9 L C 2.072 178.942 176.870 0.000 0.000 1.073 9 L CA 1.755 56.596 54.840 0.000 0.000 0.745 9 L CB -0.680 41.379 42.059 0.000 0.000 0.894 9 L HN 0.391 8.621 8.230 -0.000 0.000 0.432 10 L N -1.080 120.143 121.223 0.001 0.000 2.079 10 L HA -0.205 4.125 4.340 -0.017 0.000 0.210 10 L C 2.703 179.574 176.870 0.001 0.000 1.081 10 L CA 1.517 56.357 54.840 0.001 0.000 0.752 10 L CB -0.754 41.305 42.059 0.001 0.000 0.896 10 L HN 0.420 8.650 8.230 -0.000 0.000 0.433 11 S N -0.073 115.627 115.700 0.001 0.000 2.406 11 S HA -0.086 4.374 4.470 -0.017 0.000 0.228 11 S C 1.976 176.577 174.600 0.001 0.000 1.020 11 S CA 1.153 59.353 58.200 0.001 0.000 0.965 11 S CB -0.243 62.958 63.200 0.001 0.000 0.798 11 S HN 0.503 8.813 8.310 -0.000 0.000 0.488 12 G N 1.244 110.045 108.800 0.001 0.000 2.421 12 G HA2 -0.026 3.924 3.960 -0.017 0.000 0.217 12 G HA3 -0.026 3.924 3.960 -0.017 0.000 0.217 12 G C 1.376 176.276 174.900 0.001 0.000 1.143 12 G CA 0.692 45.793 45.100 0.001 0.000 0.784 12 G HN 0.565 8.855 8.290 -0.000 0.000 0.541 13 I N 0.340 120.910 120.570 0.001 0.000 2.233 13 I HA -0.119 4.041 4.170 -0.017 0.000 0.243 13 I C 2.723 178.841 176.117 0.001 0.000 1.093 13 I CA 0.456 61.756 61.300 0.001 0.000 1.380 13 I CB -0.268 37.732 38.000 0.001 0.000 1.067 13 I HN -0.004 8.206 8.210 -0.000 0.000 0.413 14 V N 0.721 120.636 119.914 0.001 0.000 2.407 14 V HA -0.301 3.809 4.120 -0.017 0.000 0.248 14 V C 2.474 178.569 176.094 0.002 0.000 1.055 14 V CA 2.020 64.321 62.300 0.001 0.000 1.049 14 V CB -0.687 31.136 31.823 0.001 0.000 0.662 14 V HN 0.458 8.648 8.190 -0.000 0.000 0.455 15 Q N 0.572 120.373 119.800 0.002 0.000 2.084 15 Q HA -0.260 4.069 4.340 -0.017 0.000 0.202 15 Q C 2.148 178.149 176.000 0.002 0.000 0.978 15 Q CA 2.216 58.020 55.803 0.002 0.000 0.844 15 Q CB -0.469 28.270 28.738 0.002 0.000 0.898 15 Q HN 0.651 8.921 8.270 -0.000 0.000 0.426 16 Q N -0.224 119.577 119.800 0.001 0.000 2.224 16 Q HA -0.118 4.212 4.340 -0.017 0.000 0.203 16 Q C 1.870 177.870 176.000 0.001 0.000 0.970 16 Q CA 1.712 57.516 55.803 0.001 0.000 0.865 16 Q CB -0.014 28.725 28.738 0.001 0.000 0.922 16 Q HN 0.588 8.858 8.270 -0.000 0.000 0.445 17 Q N -0.575 119.226 119.800 0.001 0.000 2.119 17 Q HA -0.124 4.205 4.340 -0.017 0.000 0.201 17 Q C 1.727 177.729 176.000 0.002 0.000 0.972 17 Q CA 1.293 57.096 55.803 0.001 0.000 0.847 17 Q CB -0.104 28.635 28.738 0.001 0.000 0.903 17 Q HN 0.442 8.712 8.270 -0.000 0.000 0.433 18 N N 0.773 119.474 118.700 0.003 0.000 2.142 18 N HA -0.162 4.568 4.740 -0.017 0.000 0.186 18 N C 1.167 176.680 175.510 0.005 0.000 1.023 18 N CA 1.323 54.376 53.050 0.004 0.000 0.852 18 N CB 0.073 38.562 38.487 0.005 0.000 0.998 18 N HN 0.094 8.474 8.380 -0.000 0.000 0.424 19 D N -0.090 120.313 120.400 0.004 0.000 2.106 19 D HA -0.148 4.482 4.640 -0.017 0.000 0.191 19 D C 1.774 178.077 176.300 0.004 0.000 0.997 19 D CA 0.861 54.864 54.000 0.004 0.000 0.834 19 D CB -0.393 40.408 40.800 0.003 0.000 0.956 19 D HN 0.192 8.562 8.370 -0.000 0.000 0.448 20 L N 0.231 121.456 121.223 0.002 0.000 2.046 20 L HA -0.093 4.237 4.340 -0.017 0.000 0.208 20 L C 2.274 179.144 176.870 0.000 0.000 1.077 20 L CA 0.939 55.779 54.840 0.001 0.000 0.747 20 L CB -1.003 41.056 42.059 -0.001 0.000 0.896 20 L HN 0.096 8.326 8.230 -0.000 0.000 0.432 21 L N -0.523 120.700 121.223 0.001 0.000 2.056 21 L HA -0.163 4.167 4.340 -0.017 0.000 0.207 21 L C 2.671 179.544 176.870 0.005 0.000 1.078 21 L CA 1.617 56.457 54.840 -0.000 0.000 0.749 21 L CB -0.531 41.529 42.059 0.001 0.000 0.901 21 L HN 0.167 8.397 8.230 -0.000 0.000 0.433 22 R N -0.479 120.028 120.500 0.011 0.000 2.096 22 R HA -0.098 4.232 4.340 -0.017 0.000 0.235 22 R C 2.270 178.584 176.300 0.024 0.000 1.127 22 R CA 1.229 57.341 56.100 0.021 0.000 0.968 22 R CB -0.704 29.607 30.300 0.019 0.000 0.861 22 R HN 0.528 8.798 8.270 -0.000 0.000 0.440 23 A N 1.488 124.317 122.820 0.015 0.000 1.883 23 A HA -0.178 4.132 4.320 -0.017 0.000 0.217 23 A C 2.176 179.767 177.584 0.011 0.000 1.186 23 A CA 1.374 53.419 52.037 0.014 0.000 0.624 23 A CB -0.566 18.438 19.000 0.007 0.000 0.822 23 A HN 0.191 8.341 8.150 -0.000 0.000 0.444 24 I N -0.467 120.103 120.570 -0.000 0.000 2.208 24 I HA -0.289 3.871 4.170 -0.017 0.000 0.245 24 I C 2.567 178.670 176.117 -0.023 0.000 1.097 24 I CA 1.733 63.023 61.300 -0.015 0.000 1.363 24 I CB -0.450 37.535 38.000 -0.025 0.000 1.051 24 I HN 0.463 8.673 8.210 -0.000 0.000 0.413 25 E N 0.848 121.043 120.200 -0.008 0.000 2.051 25 E HA -0.236 4.104 4.350 -0.017 0.000 0.192 25 E C 2.374 179.022 176.600 0.079 0.000 0.991 25 E CA 1.337 57.733 56.400 -0.007 0.000 0.799 25 E CB -0.243 29.480 29.700 0.038 0.000 0.748 25 E HN 0.520 8.880 8.360 -0.000 0.000 0.449 26 A N 1.432 124.332 122.820 0.135 0.000 1.892 26 A HA -0.298 4.012 4.320 -0.017 0.000 0.218 26 A C 2.065 179.724 177.584 0.125 0.000 1.188 26 A CA 1.688 53.831 52.037 0.177 0.000 0.631 26 A CB -0.606 18.442 19.000 0.081 0.000 0.822 26 A HN 0.221 8.371 8.150 -0.000 0.000 0.447 27 Q N -1.533 118.299 119.800 0.053 0.000 2.226 27 Q HA -0.236 4.094 4.340 -0.017 0.000 0.204 27 Q C 2.243 178.247 176.000 0.007 0.000 0.975 27 Q CA 1.492 57.311 55.803 0.028 0.000 0.866 27 Q CB -0.110 28.631 28.738 0.005 0.000 0.915 27 Q HN 0.751 9.021 8.270 -0.000 0.000 0.440 28 Q N -0.033 119.742 119.800 -0.041 0.000 2.079 28 Q HA -0.164 4.166 4.340 -0.017 0.000 0.200 28 Q C 1.677 177.627 176.000 -0.084 0.000 0.974 28 Q CA 1.549 57.280 55.803 -0.121 0.000 0.840 28 Q CB -0.087 28.489 28.738 -0.270 0.000 0.898 28 Q HN 0.481 8.751 8.270 -0.000 0.000 0.430 29 H N -0.235 118.836 119.070 0.002 0.000 2.352 29 H HA -0.104 4.441 4.556 -0.019 0.000 0.299 29 H C 2.065 177.404 175.328 0.019 0.000 1.097 29 H CA 1.674 57.732 56.048 0.018 0.000 1.311 29 H CB -0.105 29.662 29.762 0.008 0.000 1.377 29 H HN 0.269 8.549 8.280 -0.000 0.000 0.504 30 L N 0.249 121.556 121.223 0.141 0.000 2.046 30 L HA -0.182 4.148 4.340 -0.017 0.000 0.208 30 L C 2.751 179.670 176.870 0.082 0.000 1.077 30 L CA 0.710 55.605 54.840 0.090 0.000 0.747 30 L CB -0.421 41.677 42.059 0.066 0.000 0.896 30 L HN 0.153 8.383 8.230 -0.000 0.000 0.432 31 L N -0.848 120.412 121.223 0.061 0.000 2.042 31 L HA -0.254 4.076 4.340 -0.017 0.000 0.210 31 L C 2.651 179.575 176.870 0.089 0.000 1.076 31 L CA 1.021 55.896 54.840 0.058 0.000 0.749 31 L CB -0.303 41.767 42.059 0.019 0.000 0.893 31 L HN 0.285 8.515 8.230 -0.000 0.000 0.432 32 Q N -0.229 119.624 119.800 0.088 0.000 2.224 32 Q HA -0.105 4.225 4.340 -0.017 0.000 0.203 32 Q C 2.143 178.247 176.000 0.174 0.000 0.970 32 Q CA 1.304 57.181 55.803 0.123 0.000 0.865 32 Q CB -0.128 28.673 28.738 0.106 0.000 0.922 32 Q HN 0.455 8.725 8.270 -0.000 0.000 0.445 33 L N -0.432 120.877 121.223 0.144 0.000 2.056 33 L HA -0.162 4.168 4.340 -0.017 0.000 0.207 33 L C 2.362 179.379 176.870 0.246 0.000 1.078 33 L CA 1.738 56.671 54.840 0.155 0.000 0.749 33 L CB -0.915 41.193 42.059 0.082 0.000 0.901 33 L HN 0.374 8.604 8.230 -0.000 0.000 0.433 34 T N -3.426 111.242 114.554 0.191 0.000 2.821 34 T HA -0.109 4.231 4.350 -0.017 0.000 0.267 34 T C 1.835 176.677 174.700 0.236 0.000 1.046 34 T CA 0.995 63.211 62.100 0.192 0.000 1.139 34 T CB -0.717 68.234 68.868 0.139 0.000 0.871 34 T HN 0.058 8.298 8.240 -0.000 0.000 0.454 35 V N 0.001 120.063 119.914 0.247 0.000 2.392 35 V HA -0.126 3.984 4.120 -0.017 0.000 0.249 35 V C 2.158 178.446 176.094 0.323 0.000 1.059 35 V CA 1.901 64.381 62.300 0.300 0.000 1.051 35 V CB -0.868 31.078 31.823 0.206 0.000 0.658 35 V HN 0.724 8.914 8.190 -0.000 0.000 0.455 36 W N 0.939 122.316 121.300 0.127 0.000 2.418 36 W HA 0.023 4.671 4.660 -0.020 0.000 0.292 36 W C 2.297 178.868 176.519 0.086 0.000 1.213 36 W CA 1.470 58.877 57.345 0.103 0.000 1.283 36 W CB -0.493 29.013 29.460 0.077 0.000 1.119 36 W HN 0.223 8.403 8.180 -0.000 0.000 0.542 37 G N 0.780 109.790 108.800 0.351 0.000 2.404 37 G HA2 -0.270 3.680 3.960 -0.017 0.000 0.215 37 G HA3 -0.270 3.680 3.960 -0.017 0.000 0.215 37 G C 1.471 176.357 174.900 -0.024 0.000 1.174 37 G CA 1.381 46.574 45.100 0.155 0.000 0.780 37 G HN 0.314 8.604 8.290 -0.000 0.000 0.537 38 I N 0.306 120.898 120.570 0.036 0.000 2.361 38 I HA -0.138 4.022 4.170 -0.017 0.000 0.251 38 I C 2.654 178.693 176.117 -0.130 0.000 1.133 38 I CA 1.302 62.577 61.300 -0.040 0.000 1.413 38 I CB -0.111 37.903 38.000 0.023 0.000 1.073 38 I HN 0.145 8.355 8.210 -0.000 0.000 0.424 39 K N 0.329 120.674 120.400 -0.091 0.000 2.217 39 K HA -0.135 4.175 4.320 -0.017 0.000 0.202 39 K C 2.170 178.607 176.600 -0.272 0.000 1.051 39 K CA 0.825 57.033 56.287 -0.132 0.000 0.952 39 K CB 0.201 32.669 32.500 -0.054 0.000 0.736 39 K HN 0.198 8.448 8.250 -0.000 0.000 0.453 40 Q N 0.299 119.848 119.800 -0.418 0.000 2.245 40 Q HA 0.026 4.356 4.340 -0.017 0.000 0.201 40 Q C 0.837 176.689 176.000 -0.246 0.000 0.955 40 Q CA 0.714 56.251 55.803 -0.444 0.000 0.870 40 Q CB 0.076 28.410 28.738 -0.673 0.000 0.945 40 Q HN 0.310 8.580 8.270 -0.000 0.000 0.461 53 E N 0.393 120.670 120.200 0.130 0.000 2.150 53 E HA -0.089 4.251 4.350 -0.017 0.000 0.193 53 E C 1.550 178.253 176.600 0.171 0.000 0.985 53 E CA 2.621 59.094 56.400 0.122 0.000 0.814 53 E CB -0.199 29.565 29.700 0.107 0.000 0.752 53 E HN 0.559 8.919 8.360 -0.000 0.000 0.466 54 W N 1.556 122.871 121.300 0.025 0.000 2.355 54 W HA -0.143 4.508 4.660 -0.015 0.000 0.309 54 W C 1.646 178.188 176.519 0.038 0.000 1.206 54 W CA 2.081 59.445 57.345 0.031 0.000 1.284 54 W CB -0.232 29.239 29.460 0.018 0.000 1.145 54 W HN 0.067 8.247 8.180 -0.000 0.000 0.502 55 D N -0.316 120.228 120.400 0.239 0.000 2.144 55 D HA -0.190 4.440 4.640 -0.017 0.000 0.199 55 D C 2.185 178.450 176.300 -0.058 0.000 0.984 55 D CA 1.125 55.157 54.000 0.054 0.000 0.834 55 D CB -0.184 40.711 40.800 0.159 0.000 0.955 55 D HN 0.149 8.519 8.370 -0.000 0.000 0.465 56 R N 0.975 121.470 120.500 -0.009 0.000 2.075 56 R HA -0.066 4.263 4.340 -0.017 0.000 0.232 56 R C 2.100 178.363 176.300 -0.061 0.000 1.126 56 R CA 0.795 56.879 56.100 -0.027 0.000 0.963 56 R CB -0.319 29.982 30.300 0.002 0.000 0.858 56 R HN 0.420 8.690 8.270 -0.000 0.000 0.435 57 E N 0.175 120.340 120.200 -0.058 0.000 2.107 57 E HA -0.081 4.259 4.350 -0.017 0.000 0.191 57 E C 2.034 178.625 176.600 -0.014 0.000 0.982 57 E CA 0.489 56.890 56.400 0.001 0.000 0.809 57 E CB -0.002 29.735 29.700 0.061 0.000 0.756 57 E HN 0.147 8.507 8.360 -0.000 0.000 0.459 58 I N 2.191 122.608 120.570 -0.255 0.000 2.163 58 I HA -0.267 3.893 4.170 -0.017 0.000 0.243 58 I C 1.845 177.887 176.117 -0.124 0.000 1.085 58 I CA 1.335 62.453 61.300 -0.304 0.000 1.347 58 I CB -1.093 36.528 38.000 -0.631 0.000 1.044 58 I HN 0.116 8.326 8.210 -0.000 0.000 0.408 59 N N 0.933 119.564 118.700 -0.115 0.000 2.188 59 N HA -0.169 4.561 4.740 -0.017 0.000 0.184 59 N C 1.683 177.150 175.510 -0.072 0.000 1.018 59 N CA 1.075 54.084 53.050 -0.069 0.000 0.858 59 N CB -0.620 37.831 38.487 -0.060 0.000 0.989 59 N HN 0.364 8.744 8.380 -0.000 0.000 0.426 60 N N 0.043 118.670 118.700 -0.122 0.000 2.142 60 N HA -0.108 4.622 4.740 -0.017 0.000 0.186 60 N C 1.306 176.647 175.510 -0.282 0.000 1.023 60 N CA 1.175 54.091 53.050 -0.224 0.000 0.852 60 N CB -0.176 38.110 38.487 -0.334 0.000 0.998 60 N HN 0.220 8.600 8.380 -0.000 0.000 0.424 61 Y N -0.044 120.218 120.300 -0.063 0.000 2.365 61 Y HA 0.078 4.618 4.550 -0.016 0.000 0.293 61 Y C 2.466 178.342 175.900 -0.041 0.000 1.119 61 Y CA 1.112 59.178 58.100 -0.056 0.000 1.203 61 Y CB -0.567 37.847 38.460 -0.076 0.000 1.026 61 Y HN 0.043 8.323 8.280 -0.000 0.000 0.549 62 T N -1.167 113.445 114.554 0.097 0.000 2.788 62 T HA -0.220 4.120 4.350 -0.017 0.000 0.268 62 T C 2.237 177.037 174.700 0.168 0.000 1.044 62 T CA 1.646 63.812 62.100 0.110 0.000 1.139 62 T CB -0.436 68.487 68.868 0.092 0.000 0.867 62 T HN 0.331 8.570 8.240 -0.000 0.000 0.454 63 S N 0.826 116.570 115.700 0.073 0.000 2.355 63 S HA -0.072 4.388 4.470 -0.017 0.000 0.222 63 S C 2.032 176.660 174.600 0.047 0.000 1.031 63 S CA 0.930 59.161 58.200 0.051 0.000 0.993 63 S CB -0.487 62.701 63.200 -0.019 0.000 0.859 63 S HN 0.317 8.627 8.310 -0.000 0.000 0.453 64 L N 1.319 122.545 121.223 0.004 0.000 2.012 64 L HA 0.022 4.352 4.340 -0.017 0.000 0.210 64 L C 2.116 178.999 176.870 0.022 0.000 1.073 64 L CA 1.801 56.642 54.840 0.001 0.000 0.748 64 L CB -0.886 41.164 42.059 -0.016 0.000 0.891 64 L HN 0.466 8.696 8.230 -0.000 0.000 0.431 65 I N -0.966 119.615 120.570 0.019 0.000 2.252 65 I HA -0.264 3.895 4.170 -0.017 0.000 0.245 65 I C 2.292 178.346 176.117 -0.105 0.000 1.102 65 I CA 1.605 62.873 61.300 -0.054 0.000 1.385 65 I CB -0.425 37.508 38.000 -0.112 0.000 1.064 65 I HN 0.406 8.616 8.210 -0.000 0.000 0.414 66 H N -1.176 117.880 119.070 -0.023 0.000 2.423 66 H HA -0.093 4.465 4.556 0.003 0.000 0.297 66 H C 2.513 177.827 175.328 -0.023 0.000 1.075 66 H CA 1.675 57.705 56.048 -0.031 0.000 1.342 66 H CB -0.134 29.607 29.762 -0.035 0.000 1.395 66 H HN 0.335 8.615 8.280 -0.000 0.000 0.530 67 S N 0.008 115.762 115.700 0.091 0.000 2.356 67 S HA -0.110 4.349 4.470 -0.017 0.000 0.223 67 S C 2.045 176.657 174.600 0.020 0.000 1.032 67 S CA 0.912 59.138 58.200 0.043 0.000 1.005 67 S CB -0.279 62.935 63.200 0.024 0.000 0.867 67 S HN 0.349 8.659 8.310 -0.000 0.000 0.449 68 L N 0.801 122.029 121.223 0.007 0.000 2.083 68 L HA -0.055 4.275 4.340 -0.017 0.000 0.209 68 L C 2.392 179.256 176.870 -0.010 0.000 1.083 68 L CA 1.135 55.973 54.840 -0.003 0.000 0.752 68 L CB -0.497 41.557 42.059 -0.008 0.000 0.899 68 L HN 0.374 8.604 8.230 -0.000 0.000 0.433 69 I N -0.342 120.216 120.570 -0.020 0.000 2.252 69 I HA -0.272 3.888 4.170 -0.017 0.000 0.245 69 I C 2.649 178.767 176.117 0.002 0.000 1.102 69 I CA 1.269 62.555 61.300 -0.023 0.000 1.385 69 I CB -0.199 37.767 38.000 -0.057 0.000 1.064 69 I HN 0.340 8.550 8.210 -0.000 0.000 0.414 70 E N 1.062 121.273 120.200 0.018 0.000 2.072 70 E HA -0.307 4.033 4.350 -0.017 0.000 0.191 70 E C 2.027 178.634 176.600 0.012 0.000 0.985 70 E CA 1.483 57.896 56.400 0.021 0.000 0.801 70 E CB 0.074 29.791 29.700 0.028 0.000 0.750 70 E HN 0.322 8.682 8.360 -0.000 0.000 0.452 71 E N 0.390 120.595 120.200 0.009 0.000 2.110 71 E HA -0.131 4.209 4.350 -0.017 0.000 0.193 71 E C 1.959 178.561 176.600 0.004 0.000 0.988 71 E CA 1.720 58.123 56.400 0.005 0.000 0.804 71 E CB -0.227 29.476 29.700 0.004 0.000 0.745 71 E HN 0.114 8.474 8.360 -0.000 0.000 0.458 72 S N 0.297 115.998 115.700 0.002 0.000 2.382 72 S HA -0.176 4.283 4.470 -0.017 0.000 0.228 72 S C 1.867 176.469 174.600 0.003 0.000 1.027 72 S CA 1.290 59.490 58.200 0.000 0.000 0.991 72 S CB -0.262 62.936 63.200 -0.004 0.000 0.823 72 S HN 0.390 8.700 8.310 -0.000 0.000 0.469 73 Q N 1.025 120.829 119.800 0.005 0.000 2.079 73 Q HA -0.070 4.260 4.340 -0.017 0.000 0.200 73 Q C 1.872 177.876 176.000 0.007 0.000 0.974 73 Q CA 1.065 56.873 55.803 0.008 0.000 0.840 73 Q CB -0.283 28.462 28.738 0.012 0.000 0.898 73 Q HN 0.420 8.690 8.270 -0.000 0.000 0.430 74 N N 0.899 119.603 118.700 0.007 0.000 2.069 74 N HA -0.207 4.523 4.740 -0.017 0.000 0.191 74 N C 1.738 177.251 175.510 0.004 0.000 1.031 74 N CA 1.377 54.431 53.050 0.006 0.000 0.852 74 N CB -0.318 38.172 38.487 0.005 0.000 1.018 74 N HN 0.181 8.561 8.380 -0.000 0.000 0.423 75 Q N 0.794 120.596 119.800 0.003 0.000 2.170 75 Q HA -0.129 4.200 4.340 -0.017 0.000 0.203 75 Q C 1.904 177.906 176.000 0.003 0.000 0.976 75 Q CA 1.366 57.170 55.803 0.003 0.000 0.858 75 Q CB -0.227 28.512 28.738 0.002 0.000 0.907 75 Q HN 0.267 8.537 8.270 -0.000 0.000 0.433 76 Q N 0.478 120.280 119.800 0.003 0.000 2.084 76 Q HA -0.168 4.162 4.340 -0.017 0.000 0.202 76 Q C 1.551 177.553 176.000 0.004 0.000 0.978 76 Q CA 2.111 57.916 55.803 0.003 0.000 0.844 76 Q CB -0.043 28.698 28.738 0.004 0.000 0.898 76 Q HN 0.591 8.861 8.270 -0.000 0.000 0.426 77 E N -0.044 120.158 120.200 0.004 0.000 2.106 77 E HA -0.197 4.143 4.350 -0.017 0.000 0.192 77 E C 1.870 178.472 176.600 0.003 0.000 0.984 77 E CA 1.075 57.477 56.400 0.004 0.000 0.806 77 E CB -0.143 29.560 29.700 0.005 0.000 0.750 77 E HN 0.320 8.680 8.360 -0.000 0.000 0.458 78 K N 0.972 121.374 120.400 0.003 0.000 2.025 78 K HA -0.139 4.171 4.320 -0.017 0.000 0.207 78 K C 1.882 178.484 176.600 0.002 0.000 1.049 78 K CA 1.244 57.532 56.287 0.002 0.000 0.933 78 K CB 0.083 32.584 32.500 0.002 0.000 0.714 78 K HN -0.036 8.214 8.250 -0.000 0.000 0.438 79 N N 1.368 120.069 118.700 0.002 0.000 2.104 79 N HA -0.175 4.555 4.740 -0.017 0.000 0.190 79 N C 1.419 176.930 175.510 0.002 0.000 1.024 79 N CA 1.492 54.543 53.050 0.002 0.000 0.853 79 N CB -0.151 38.337 38.487 0.002 0.000 1.008 79 N HN 0.396 8.776 8.380 -0.000 0.000 0.424 80 E N -0.027 120.174 120.200 0.002 0.000 2.208 80 E HA -0.148 4.192 4.350 -0.017 0.000 0.193 80 E C 1.757 178.358 176.600 0.002 0.000 0.988 80 E CA 0.502 56.904 56.400 0.002 0.000 0.828 80 E CB 0.047 29.748 29.700 0.002 0.000 0.763 80 E HN 0.247 8.607 8.360 -0.000 0.000 0.478 81 Q N 0.966 120.767 119.800 0.002 0.000 2.123 81 Q HA -0.138 4.192 4.340 -0.017 0.000 0.199 81 Q C 1.824 177.825 176.000 0.001 0.000 0.966 81 Q CA 1.176 56.980 55.803 0.002 0.000 0.845 81 Q CB 0.198 28.937 28.738 0.002 0.000 0.907 81 Q HN 0.070 8.340 8.270 -0.000 0.000 0.439 82 E N -0.025 120.176 120.200 0.001 0.000 2.106 82 E HA -0.142 4.198 4.350 -0.017 0.000 0.192 82 E C 1.897 178.497 176.600 0.001 0.000 0.984 82 E CA 0.815 57.216 56.400 0.001 0.000 0.806 82 E CB -0.285 29.415 29.700 0.001 0.000 0.750 82 E HN 0.351 8.711 8.360 -0.000 0.000 0.458 83 L N 0.657 121.880 121.223 0.001 0.000 2.083 83 L HA -0.118 4.212 4.340 -0.017 0.000 0.209 83 L C 2.055 178.926 176.870 0.001 0.000 1.083 83 L CA 1.217 56.057 54.840 0.001 0.000 0.752 83 L CB -0.379 41.681 42.059 0.001 0.000 0.899 83 L HN 0.074 8.304 8.230 -0.000 0.000 0.433 84 L N -0.629 120.594 121.223 0.001 0.000 2.478 84 L HA 0.137 4.467 4.340 -0.017 0.000 0.223 84 L C 1.065 177.936 176.870 0.001 0.000 1.140 84 L CA 0.826 55.666 54.840 0.001 0.000 0.842 84 L CB -0.535 41.524 42.059 0.001 0.000 0.953 84 L HN 0.400 8.630 8.230 -0.000 0.000 0.452 85 E N 0.000 120.200 120.200 0.001 0.000 2.725 85 E HA 0.000 4.340 4.350 -0.017 0.000 0.291 85 E CA 0.000 56.400 56.400 0.001 0.000 0.976 85 E CB 0.000 29.700 29.700 0.001 0.000 0.812 85 E HN 0.000 8.360 8.360 -0.000 0.000 0.440