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 1n88_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTAYDVILA PVLSEKAYAG FAEGKYTFWV HPKATKTEIK NAVETAFKVK DATA SEQUENCE VVKVNTLHVR GKKKRLGRYL GKRPDRKKAI VQVAPGQKIE ALEGLI 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 4.317 4.480 -0.271 0.000 0.227 1 M C 0.000 175.861 176.300 -0.731 0.000 1.140 1 M CA 0.000 55.112 55.300 -0.313 0.000 0.988 1 M CB 0.000 32.481 32.600 -0.199 0.000 1.302 2 K N 5.020 124.870 120.400 -0.918 0.000 2.502 2 K HA 0.074 1.440 4.320 -4.923 0.000 0.244 2 K C -0.650 175.242 176.600 -1.182 0.000 1.249 2 K CA -0.341 54.705 56.287 -2.069 0.000 1.193 2 K CB -1.812 30.209 32.500 -0.798 0.000 1.674 2 K HN 0.427 8.346 8.250 -0.552 0.000 0.302 3 T N -0.551 113.511 114.554 -0.820 0.000 2.947 3 T HA 0.166 4.385 4.350 -0.218 0.000 0.180 3 T C 0.056 174.809 174.700 0.089 0.000 0.750 3 T CA -0.060 61.904 62.100 -0.226 0.000 1.687 3 T CB 0.881 69.617 68.868 -0.220 0.000 2.488 3 T HN -0.070 7.531 8.240 -0.955 0.066 0.417 4 A N 0.179 123.009 122.820 0.017 0.000 2.208 4 A HA 0.203 4.550 4.320 -0.118 -0.098 0.209 4 A C 0.184 177.880 177.584 0.188 0.000 1.161 4 A CA 0.145 52.186 52.037 0.006 0.000 0.782 4 A CB -0.567 18.386 19.000 -0.078 0.000 0.816 4 A HN 0.206 8.322 8.150 -0.057 0.000 0.477 5 Y N -2.317 117.938 120.300 -0.075 0.000 2.992 5 Y HA -0.446 4.084 4.550 -0.034 0.000 0.519 5 Y C 0.705 176.576 175.900 -0.048 0.000 1.151 5 Y CA -0.027 58.042 58.100 -0.051 0.000 2.194 5 Y CB -1.310 37.113 38.460 -0.061 0.000 1.730 5 Y HN -0.951 7.584 8.280 0.543 0.072 0.693 6 D N -0.672 119.098 120.400 -1.051 0.000 2.268 6 D HA -0.432 3.821 4.640 -0.646 0.000 0.189 6 D C 2.186 178.031 176.300 -0.758 0.000 1.010 6 D CA 3.687 57.096 54.000 -0.986 0.000 0.862 6 D CB -0.629 39.497 40.800 -1.123 0.000 0.943 6 D HN 0.207 8.172 8.370 -0.676 0.000 0.451 7 V N -2.236 117.031 119.914 -1.078 0.000 2.282 7 V HA -0.386 3.627 4.120 -0.178 0.000 0.200 7 V C 0.727 176.750 176.094 -0.118 0.000 0.922 7 V CA 3.485 65.594 62.300 -0.319 0.000 1.045 7 V CB 0.345 32.135 31.823 -0.056 0.000 0.673 7 V HN -0.269 6.440 8.190 -2.469 0.000 0.483 8 I N -2.869 117.658 120.570 -0.072 0.000 2.329 8 I HA -0.196 4.171 4.170 0.109 -0.132 0.295 8 I C 0.347 176.500 176.117 0.060 0.000 1.109 8 I CA 0.606 61.893 61.300 -0.022 0.000 1.297 8 I CB -1.738 36.081 38.000 -0.302 0.000 1.433 8 I HN -0.275 7.895 8.210 -0.067 0.000 0.509 9 L N 7.362 128.710 121.223 0.208 0.000 1.958 9 L HA 0.019 4.687 4.340 0.140 -0.244 0.211 9 L C 0.051 177.160 176.870 0.398 0.000 1.139 9 L CA 1.633 56.609 54.840 0.227 0.000 0.815 9 L CB 0.833 43.012 42.059 0.199 0.000 0.910 9 L HN 0.274 8.655 8.230 0.252 0.000 0.456 10 A N -4.597 118.499 122.820 0.460 0.000 2.311 10 A HA 0.349 4.975 4.320 0.510 0.000 0.334 10 A C -3.025 174.820 177.584 0.435 0.000 1.139 10 A CA -2.267 50.052 52.037 0.471 0.000 0.830 10 A CB 0.898 20.056 19.000 0.264 0.000 1.234 10 A HN -0.137 8.260 8.150 0.411 0.000 0.483 11 P HA 0.053 2.925 4.420 -2.579 0.000 0.276 11 P C -1.562 175.563 177.300 -0.291 0.000 1.252 11 P CA -0.962 61.543 63.100 -0.991 0.000 0.802 11 P CB 1.140 32.380 31.700 -0.767 0.000 1.035 12 V N 1.164 120.872 119.914 -0.344 0.000 2.378 12 V HA 0.160 4.374 4.120 0.156 0.000 0.288 12 V C -1.773 174.215 176.094 -0.176 0.000 1.016 12 V CA -2.252 60.008 62.300 -0.066 0.000 0.840 12 V CB 1.308 33.002 31.823 -0.216 0.000 0.994 12 V HN -0.377 7.456 8.190 -0.594 0.000 0.431 13 L N 9.371 130.470 121.223 -0.207 0.000 2.255 13 L HA 0.307 3.995 4.340 -1.087 0.000 0.289 13 L C -1.096 175.502 176.870 -0.454 0.000 1.046 13 L CA -0.724 53.747 54.840 -0.614 0.000 0.816 13 L CB -1.404 40.477 42.059 -0.297 0.000 1.197 13 L HN 0.264 8.455 8.230 -0.065 0.000 0.427 14 S N 3.685 119.021 115.700 -0.607 0.000 2.565 14 S HA 0.170 4.610 4.470 -0.050 0.000 0.269 14 S C -0.526 173.976 174.600 -0.163 0.000 1.153 14 S CA -1.251 56.824 58.200 -0.208 0.000 0.835 14 S CB 3.286 66.401 63.200 -0.141 0.000 1.122 14 S HN -0.130 7.582 8.310 -0.997 0.000 0.462 15 E N 3.387 123.579 120.200 -0.014 0.000 2.055 15 E HA -0.354 4.030 4.350 0.057 0.000 0.209 15 E C 1.764 178.316 176.600 -0.081 0.000 1.036 15 E CA 4.070 60.468 56.400 -0.004 0.000 0.849 15 E CB -0.246 29.454 29.700 -0.000 0.000 0.767 15 E HN 0.613 8.980 8.360 0.013 0.000 0.461 16 K N -3.034 117.312 120.400 -0.090 0.000 2.362 16 K HA -0.270 4.011 4.320 -0.066 0.000 0.202 16 K C 1.416 177.914 176.600 -0.170 0.000 1.045 16 K CA 2.146 58.375 56.287 -0.096 0.000 0.936 16 K CB -0.273 32.184 32.500 -0.073 0.000 0.747 16 K HN 0.160 8.369 8.250 -0.069 0.000 0.467 17 A N -0.985 121.638 122.820 -0.329 0.000 1.909 17 A HA 0.035 4.154 4.320 -0.336 0.000 0.209 17 A C 1.700 178.525 177.584 -1.264 0.000 1.247 17 A CA 2.053 53.691 52.037 -0.664 0.000 0.660 17 A CB 0.123 18.688 19.000 -0.724 0.000 0.910 17 A HN 0.086 7.834 8.150 -0.308 0.217 0.465 18 Y N 0.241 119.975 120.300 -0.943 0.000 2.070 18 Y HA -0.462 3.466 4.550 -1.038 0.000 0.280 18 Y C 2.352 178.053 175.900 -0.332 0.000 1.148 18 Y CA 3.103 60.770 58.100 -0.722 0.000 1.125 18 Y CB -0.563 37.688 38.460 -0.349 0.000 0.975 18 Y HN 0.843 8.560 8.280 -0.709 0.138 0.492 19 A N -3.879 118.926 122.820 -0.025 0.000 2.178 19 A HA -0.193 4.150 4.320 0.038 0.000 0.218 19 A C 1.097 178.692 177.584 0.019 0.000 1.157 19 A CA 2.172 54.214 52.037 0.009 0.000 0.689 19 A CB -1.013 17.984 19.000 -0.005 0.000 0.787 19 A HN -0.356 7.779 8.150 -0.024 0.000 0.465 20 G N -2.374 106.412 108.800 -0.022 0.000 2.437 20 G HA2 0.042 4.033 3.960 0.052 0.000 0.212 20 G HA3 0.042 4.038 3.960 0.060 0.000 0.212 20 G C 1.413 176.468 174.900 0.258 0.000 1.174 20 G CA 0.887 46.031 45.100 0.074 0.000 0.811 20 G HN -0.883 7.179 8.290 -0.158 0.133 0.537 21 F N 3.816 123.814 119.950 0.080 0.000 2.225 21 F HA -0.137 4.659 4.527 0.085 -0.217 0.302 21 F C 3.110 178.974 175.800 0.107 0.000 1.068 21 F CA -0.018 58.080 58.000 0.163 0.000 1.327 21 F CB -1.601 37.588 39.000 0.315 0.000 1.043 21 F HN 0.665 8.862 8.300 0.147 0.190 0.506 22 A N -0.690 122.301 122.820 0.285 0.000 1.985 22 A HA -0.370 4.051 4.320 0.167 0.000 0.223 22 A C 1.514 179.162 177.584 0.107 0.000 1.189 22 A CA 2.904 55.037 52.037 0.160 0.000 0.658 22 A CB -0.828 18.231 19.000 0.098 0.000 0.820 22 A HN -0.427 7.743 8.150 0.263 0.138 0.464 23 E N -4.162 116.082 120.200 0.072 0.000 2.400 23 E HA 0.014 4.376 4.350 0.021 0.000 0.195 23 E C -0.069 176.504 176.600 -0.045 0.000 1.012 23 E CA -0.757 55.650 56.400 0.012 0.000 0.875 23 E CB 0.928 30.624 29.700 -0.006 0.000 0.859 23 E HN -0.094 8.199 8.360 0.090 0.121 0.498 24 G N -3.052 105.683 108.800 -0.108 0.000 2.205 24 G HA2 -0.235 3.602 3.960 -0.222 0.000 0.180 24 G HA3 -0.235 3.581 3.960 -0.240 0.000 0.180 24 G C -0.459 173.807 174.900 -1.057 0.000 1.004 24 G CA -0.514 44.356 45.100 -0.384 0.000 0.670 24 G HN -0.010 8.083 8.290 -0.019 0.186 0.496 25 K N 2.380 122.407 120.400 -0.622 0.000 2.249 25 K HA 0.262 4.328 4.320 -0.526 -0.061 0.280 25 K C -1.476 174.773 176.600 -0.584 0.000 1.033 25 K CA -0.137 55.838 56.287 -0.520 0.000 0.946 25 K CB 0.850 33.277 32.500 -0.122 0.000 1.005 25 K HN -0.722 7.366 8.250 -0.270 0.000 0.469 26 Y N 3.095 123.357 120.300 -0.063 0.000 2.332 26 Y HA 0.213 4.343 4.550 -0.701 0.000 0.326 26 Y C -0.533 175.418 175.900 0.085 0.000 0.978 26 Y CA -2.802 55.159 58.100 -0.232 0.000 1.205 26 Y CB 1.856 40.194 38.460 -0.203 0.000 1.131 26 Y HN 1.033 9.099 8.280 -0.242 0.068 0.462 27 T N 7.056 121.775 114.554 0.275 0.000 2.907 27 T HA 0.132 4.689 4.350 0.097 -0.149 0.298 27 T C -1.090 173.572 174.700 -0.064 0.000 1.017 27 T CA 0.841 62.996 62.100 0.091 0.000 1.118 27 T CB 0.293 69.159 68.868 -0.003 0.000 0.948 27 T HN 0.627 9.190 8.240 0.538 0.000 0.531 28 F N 2.961 122.846 119.950 -0.110 0.000 2.629 28 F HA 0.130 4.644 4.527 -0.023 0.000 0.316 28 F C -1.266 174.406 175.800 -0.213 0.000 1.081 28 F CA -0.656 57.300 58.000 -0.073 0.000 0.954 28 F CB 5.348 44.395 39.000 0.079 0.000 1.337 28 F HN 0.437 8.771 8.300 0.087 0.018 0.474 29 W N 1.150 122.638 121.300 0.313 0.000 2.335 29 W HA 0.297 5.167 4.660 0.151 -0.119 0.307 29 W C -1.675 174.967 176.519 0.206 0.000 1.117 29 W CA -0.363 57.099 57.345 0.195 0.000 1.228 29 W CB 1.728 31.268 29.460 0.135 0.000 1.240 29 W HN 0.358 8.895 8.180 0.594 0.000 0.468 30 V N 0.858 121.000 119.914 0.380 0.000 3.114 30 V HA 0.869 5.287 4.120 0.223 -0.164 0.308 30 V C -2.039 174.200 176.094 0.241 0.000 1.168 30 V CA -3.548 58.899 62.300 0.245 0.000 1.015 30 V CB 4.149 36.064 31.823 0.155 0.000 1.050 30 V HN 1.011 9.314 8.190 0.364 0.106 0.433 31 H N 4.968 124.060 119.070 0.037 0.000 2.852 31 H HA 0.137 4.729 4.556 0.061 0.000 0.362 31 H C -1.175 174.183 175.328 0.049 0.000 1.122 31 H CA -0.567 55.498 56.048 0.027 0.000 1.419 31 H CB 1.051 30.778 29.762 -0.059 0.000 1.401 31 H HN -0.229 8.168 8.280 0.195 0.000 0.609 32 P HA 0.061 4.489 4.420 0.014 0.000 0.241 32 P C -1.768 175.508 177.300 -0.040 0.000 1.760 32 P CA 0.372 63.455 63.100 -0.029 0.000 1.081 32 P CB -1.467 30.263 31.700 0.050 0.000 1.975 33 K N -2.460 117.939 120.400 -0.002 0.000 1.680 33 K HA -0.033 4.286 4.320 -0.002 0.000 0.100 33 K C -0.479 176.135 176.600 0.023 0.000 2.278 33 K CA 0.569 56.867 56.287 0.018 0.000 1.089 33 K CB -0.470 32.069 32.500 0.065 0.000 2.511 33 K HN 0.300 8.512 8.250 0.011 0.044 0.393 34 A N 4.576 127.415 122.820 0.031 0.000 2.522 34 A HA -0.208 4.133 4.320 0.035 0.000 0.285 34 A C -0.537 177.054 177.584 0.012 0.000 1.222 34 A CA 0.606 52.657 52.037 0.022 0.000 0.931 34 A CB -0.882 18.124 19.000 0.010 0.000 1.003 34 A HN -0.407 7.773 8.150 0.049 0.000 0.560 35 T N 3.125 117.688 114.554 0.015 0.000 2.923 35 T HA -0.334 4.012 4.350 -0.007 0.000 0.309 35 T C 1.157 175.855 174.700 -0.003 0.000 1.059 35 T CA 0.875 62.977 62.100 0.002 0.000 1.133 35 T CB 0.830 69.703 68.868 0.008 0.000 1.053 35 T HN -0.344 7.912 8.240 0.027 0.000 0.530 36 K N 3.942 124.335 120.400 -0.011 0.000 2.052 36 K HA -0.449 3.864 4.320 -0.012 0.000 0.215 36 K C 2.167 178.763 176.600 -0.008 0.000 1.053 36 K CA 4.763 61.043 56.287 -0.012 0.000 0.934 36 K CB -0.710 31.781 32.500 -0.015 0.000 0.717 36 K HN 0.451 8.691 8.250 -0.016 0.000 0.450 37 T N -0.639 113.911 114.554 -0.007 0.000 2.788 37 T HA -0.257 4.088 4.350 -0.009 0.000 0.268 37 T C 2.049 176.745 174.700 -0.007 0.000 1.044 37 T CA 3.892 65.988 62.100 -0.008 0.000 1.139 37 T CB -0.673 68.191 68.868 -0.006 0.000 0.867 37 T HN -0.102 8.134 8.240 -0.007 0.000 0.454 38 E N 1.454 121.655 120.200 0.003 0.000 2.085 38 E HA -0.313 4.046 4.350 0.015 0.000 0.194 38 E C 2.389 178.993 176.600 0.006 0.000 0.994 38 E CA 3.363 59.773 56.400 0.017 0.000 0.801 38 E CB -0.618 29.107 29.700 0.041 0.000 0.743 38 E HN -0.814 7.437 8.360 0.005 0.112 0.453 39 I N -1.464 119.102 120.570 -0.006 0.000 2.335 39 I HA -0.499 3.644 4.170 -0.044 0.000 0.251 39 I C 1.401 177.481 176.117 -0.062 0.000 1.129 39 I CA 4.329 65.608 61.300 -0.035 0.000 1.402 39 I CB -0.099 37.889 38.000 -0.020 0.000 1.069 39 I HN 0.073 8.282 8.210 -0.002 0.000 0.424 40 K N -0.643 119.734 120.400 -0.038 0.000 2.032 40 K HA -0.411 3.891 4.320 -0.030 0.000 0.209 40 K C 2.026 178.587 176.600 -0.065 0.000 1.048 40 K CA 3.888 60.151 56.287 -0.039 0.000 0.927 40 K CB -0.572 31.915 32.500 -0.022 0.000 0.712 40 K HN -0.333 7.767 8.250 -0.023 0.136 0.441 41 N N -1.479 117.184 118.700 -0.062 0.000 2.270 41 N HA -0.313 4.379 4.740 -0.079 0.000 0.181 41 N C 1.706 177.135 175.510 -0.135 0.000 1.016 41 N CA 3.157 56.157 53.050 -0.083 0.000 0.870 41 N CB -0.050 38.400 38.487 -0.062 0.000 0.979 41 N HN -0.715 7.557 8.380 -0.043 0.082 0.431 42 A N 0.331 123.073 122.820 -0.131 0.000 1.865 42 A HA -0.262 3.956 4.320 -0.143 0.016 0.217 42 A C 1.821 179.138 177.584 -0.445 0.000 1.191 42 A CA 3.275 55.196 52.037 -0.194 0.000 0.623 42 A CB -0.256 18.673 19.000 -0.118 0.000 0.826 42 A HN -0.153 7.864 8.150 -0.084 0.083 0.444 43 V N -5.518 114.082 119.914 -0.523 0.000 2.591 43 V HA -0.448 2.554 4.120 -1.863 0.000 0.249 43 V C 2.045 177.895 176.094 -0.407 0.000 1.053 43 V CA 3.904 65.681 62.300 -0.872 0.000 1.068 43 V CB -0.477 31.120 31.823 -0.377 0.000 0.689 43 V HN -0.640 7.337 8.190 -0.355 0.000 0.462 44 E N 0.065 120.147 120.200 -0.197 0.000 2.204 44 E HA -0.298 4.040 4.350 -0.020 0.000 0.195 44 E C 2.030 178.569 176.600 -0.102 0.000 0.990 44 E CA 3.265 59.614 56.400 -0.085 0.000 0.821 44 E CB -0.192 29.470 29.700 -0.064 0.000 0.750 44 E HN -0.342 7.906 8.360 -0.187 0.000 0.477 45 T N -2.069 112.385 114.554 -0.167 0.000 2.809 45 T HA -0.180 4.113 4.350 -0.096 0.000 0.260 45 T C 1.165 175.788 174.700 -0.128 0.000 1.039 45 T CA 2.888 64.905 62.100 -0.138 0.000 1.141 45 T CB -0.239 68.527 68.868 -0.169 0.000 0.869 45 T HN -0.291 7.793 8.240 -0.220 0.024 0.437 46 A N -0.651 122.031 122.820 -0.230 0.000 1.862 46 A HA -0.010 4.289 4.320 -0.034 0.000 0.211 46 A C 1.394 179.058 177.584 0.134 0.000 1.220 46 A CA 1.561 53.529 52.037 -0.117 0.000 0.616 46 A CB 0.307 19.127 19.000 -0.299 0.000 0.878 46 A HN -0.552 7.368 8.150 -0.382 0.000 0.453 47 F N -4.108 115.812 119.950 -0.050 0.000 2.604 47 F HA -0.059 4.447 4.527 -0.036 0.000 0.298 47 F C 0.090 175.873 175.800 -0.028 0.000 1.131 47 F CA -1.139 56.836 58.000 -0.043 0.000 1.457 47 F CB -0.284 38.678 39.000 -0.064 0.000 1.095 47 F HN -0.472 7.388 8.300 -0.584 0.090 0.574 48 K N -3.733 116.743 120.400 0.127 0.000 3.177 48 K HA -0.370 4.200 4.320 0.027 -0.234 0.266 48 K C -0.955 175.693 176.600 0.080 0.000 0.937 48 K CA 0.713 57.039 56.287 0.065 0.000 0.702 48 K CB -2.685 29.848 32.500 0.054 0.000 1.365 48 K HN -0.411 7.752 8.250 0.054 0.119 0.466 49 V N -3.620 116.357 119.914 0.105 0.000 3.417 49 V HA 0.062 4.229 4.120 0.079 0.000 0.297 49 V C -1.804 174.334 176.094 0.074 0.000 1.271 49 V CA -2.663 59.697 62.300 0.100 0.000 1.012 49 V CB 2.936 34.850 31.823 0.152 0.000 1.241 49 V HN -0.693 7.567 8.190 0.119 0.002 0.477 50 K N 2.235 122.680 120.400 0.075 0.000 2.425 50 K HA 0.130 4.472 4.320 0.037 0.000 0.259 50 K C -1.810 174.823 176.600 0.054 0.000 0.978 50 K CA -1.834 54.483 56.287 0.050 0.000 0.883 50 K CB 0.236 32.758 32.500 0.038 0.000 1.110 50 K HN 0.105 8.409 8.250 0.090 0.000 0.436 51 V N 7.090 127.030 119.914 0.043 0.000 2.439 51 V HA -0.091 4.185 4.120 0.055 -0.123 0.271 51 V C -0.459 175.644 176.094 0.014 0.000 1.040 51 V CA 0.863 63.185 62.300 0.037 0.000 1.002 51 V CB -0.098 31.741 31.823 0.026 0.000 1.000 51 V HN 0.669 8.878 8.190 0.033 0.000 0.477 52 V N 7.364 127.280 119.914 0.003 0.000 3.427 52 V HA 0.124 4.242 4.120 -0.003 0.000 0.305 52 V C -1.185 174.900 176.094 -0.015 0.000 1.412 52 V CA -0.890 61.406 62.300 -0.007 0.000 1.086 52 V CB 0.246 32.063 31.823 -0.011 0.000 0.964 52 V HN 1.047 9.110 8.190 0.000 0.127 0.439 53 K N -0.904 119.487 120.400 -0.015 0.000 2.581 53 K HA 0.070 4.382 4.320 -0.014 0.000 0.298 53 K C -2.690 173.901 176.600 -0.015 0.000 1.171 53 K CA 0.556 56.831 56.287 -0.019 0.000 1.106 53 K CB 3.945 36.428 32.500 -0.028 0.000 1.413 53 K HN -0.580 7.602 8.250 -0.009 0.063 0.436 54 V N 4.658 124.567 119.914 -0.007 0.000 2.444 54 V HA 0.751 5.116 4.120 0.011 -0.238 0.294 54 V C -1.374 174.719 176.094 -0.002 0.000 1.022 54 V CA -1.531 60.770 62.300 0.003 0.000 0.850 54 V CB 2.280 34.106 31.823 0.006 0.000 0.992 54 V HN 0.317 8.501 8.190 -0.008 0.000 0.426 55 N N 9.722 128.422 118.700 0.000 0.000 2.442 55 N HA 0.328 5.061 4.740 -0.013 0.000 0.274 55 N C -1.719 173.786 175.510 -0.008 0.000 1.002 55 N CA -1.097 51.948 53.050 -0.009 0.000 0.910 55 N CB 3.270 41.749 38.487 -0.013 0.000 1.244 55 N HN 1.143 9.390 8.380 0.008 0.137 0.492 56 T N 3.814 118.357 114.554 -0.018 0.000 2.912 56 T HA 0.556 4.911 4.350 -0.022 -0.018 0.288 56 T C -1.447 173.227 174.700 -0.044 0.000 1.030 56 T CA -1.671 60.413 62.100 -0.025 0.000 1.020 56 T CB 1.743 70.600 68.868 -0.019 0.000 1.056 56 T HN 0.239 8.465 8.240 -0.023 0.000 0.480 57 L N -1.402 119.795 121.223 -0.043 0.000 2.424 57 L HA 0.622 4.931 4.340 -0.052 0.000 0.258 57 L C -1.513 175.377 176.870 0.033 0.000 0.995 57 L CA -1.245 53.578 54.840 -0.028 0.000 0.821 57 L CB 3.430 45.479 42.059 -0.017 0.000 1.383 57 L HN 0.549 8.633 8.230 -0.048 0.118 0.410 58 H N 2.185 121.253 119.070 -0.004 0.000 2.886 58 H HA 0.105 4.803 4.556 0.027 -0.125 0.329 58 H C 0.152 175.499 175.328 0.031 0.000 1.044 58 H CA 0.580 56.638 56.048 0.017 0.000 1.456 58 H CB 0.479 30.249 29.762 0.012 0.000 1.464 58 H HN 0.235 8.567 8.280 0.087 0.000 0.573 59 V N 3.676 123.728 119.914 0.230 0.000 2.495 59 V HA 0.325 4.526 4.120 0.135 0.000 0.298 59 V C -1.376 174.831 176.094 0.189 0.000 1.031 59 V CA -1.553 60.869 62.300 0.203 0.000 0.871 59 V CB 1.674 33.660 31.823 0.271 0.000 0.988 59 V HN 1.184 9.396 8.190 0.301 0.159 0.432 60 R N 3.749 124.322 120.500 0.122 0.000 2.778 60 R HA 0.353 4.710 4.340 0.027 0.000 0.277 60 R C 0.396 176.733 176.300 0.062 0.000 0.977 60 R CA -2.773 53.358 56.100 0.051 0.000 0.950 60 R CB 2.319 32.617 30.300 -0.003 0.000 1.165 60 R HN 0.234 8.573 8.270 0.115 0.000 0.474 61 G N -0.785 108.022 108.800 0.011 0.000 2.670 61 G HA2 -0.234 3.723 3.960 -0.004 0.000 0.233 61 G HA3 -0.234 3.705 3.960 -0.034 0.000 0.233 61 G C -0.745 174.162 174.900 0.011 0.000 1.251 61 G CA -0.217 44.880 45.100 -0.005 0.000 0.849 61 G HN 0.062 8.342 8.290 -0.016 0.000 0.588 62 K N 1.617 122.025 120.400 0.013 0.000 1.975 62 K HA -0.299 4.040 4.320 0.031 0.000 0.225 62 K C 1.127 177.728 176.600 0.002 0.000 1.050 62 K CA 2.405 58.702 56.287 0.016 0.000 0.992 62 K CB 0.167 32.673 32.500 0.010 0.000 0.738 62 K HN -0.006 8.248 8.250 0.006 0.000 0.446 63 K N -1.765 118.629 120.400 -0.010 0.000 2.525 63 K HA -0.088 4.225 4.320 -0.011 0.000 0.192 63 K C -0.339 176.244 176.600 -0.029 0.000 1.029 63 K CA -0.029 56.248 56.287 -0.016 0.000 1.029 63 K CB -0.507 31.982 32.500 -0.018 0.000 0.814 63 K HN -0.009 8.234 8.250 -0.012 0.000 0.503 64 K N -6.068 114.313 120.400 -0.032 0.000 2.938 64 K HA -0.378 3.909 4.320 -0.055 0.000 0.250 64 K C -0.774 175.782 176.600 -0.074 0.000 0.939 64 K CA 1.317 57.574 56.287 -0.051 0.000 0.694 64 K CB -1.370 31.105 32.500 -0.043 0.000 1.267 64 K HN 0.241 8.329 8.250 -0.023 0.149 0.483 65 R N -5.055 115.402 120.500 -0.072 0.000 3.262 65 R HA -0.064 4.262 4.340 -0.134 -0.066 0.076 65 R C -1.851 174.406 176.300 -0.073 0.000 0.789 65 R CA 0.022 56.068 56.100 -0.090 0.000 2.301 65 R CB 1.778 32.039 30.300 -0.065 0.000 1.525 65 R HN -0.190 8.014 8.270 -0.057 0.032 0.473 66 L N -0.833 120.362 121.223 -0.046 0.000 3.121 66 L HA -0.264 4.062 4.340 -0.023 0.000 0.581 66 L C -0.038 176.820 176.870 -0.020 0.000 1.002 66 L CA 0.738 55.560 54.840 -0.031 0.000 1.291 66 L CB -0.975 41.062 42.059 -0.036 0.000 1.409 66 L HN -0.030 8.176 8.230 -0.040 0.000 0.691 67 G N 4.385 113.180 108.800 -0.009 0.000 2.625 67 G HA2 -0.351 3.612 3.960 0.004 0.000 0.311 67 G HA3 -0.351 3.614 3.960 0.008 0.000 0.311 67 G C -0.904 174.002 174.900 0.010 0.000 1.324 67 G CA -0.327 44.775 45.100 0.003 0.000 0.918 67 G HN 0.119 8.403 8.290 -0.010 0.000 0.556 68 R N -1.497 119.022 120.500 0.030 0.000 3.213 68 R HA -0.282 4.087 4.340 0.049 0.000 0.284 68 R C -0.174 176.181 176.300 0.090 0.000 1.096 68 R CA 0.579 56.715 56.100 0.060 0.000 1.168 68 R CB 0.427 30.769 30.300 0.070 0.000 1.133 68 R HN 0.033 8.320 8.270 0.029 0.000 0.540 69 Y N 0.204 120.500 120.300 -0.007 0.000 2.839 69 Y HA -0.223 4.322 4.550 -0.009 0.000 0.381 69 Y C -0.440 175.455 175.900 -0.009 0.000 1.362 69 Y CA 1.276 59.371 58.100 -0.008 0.000 1.750 69 Y CB -0.532 37.924 38.460 -0.007 0.000 1.227 69 Y HN 0.083 8.501 8.280 0.231 0.000 0.504 70 L N 7.877 129.080 121.223 -0.032 0.000 3.035 70 L HA 0.094 4.524 4.340 0.150 0.000 0.338 70 L C -1.472 175.356 176.870 -0.071 0.000 1.292 70 L CA -0.077 54.782 54.840 0.033 0.000 0.764 70 L CB 1.000 43.080 42.059 0.036 0.000 1.187 70 L HN 0.289 8.393 8.230 -0.210 0.000 0.574 71 G N -2.833 105.847 108.800 -0.199 0.000 4.278 71 G HA2 -0.068 3.824 3.960 -0.113 0.000 0.160 71 G HA3 -0.068 3.819 3.960 -0.121 0.000 0.160 71 G C -1.266 173.485 174.900 -0.248 0.000 2.002 71 G CA -0.328 44.672 45.100 -0.166 0.000 1.013 71 G HN -0.373 7.681 8.290 -0.393 0.000 0.315 72 K N -0.546 119.696 120.400 -0.262 0.000 7.329 72 K HA -0.493 3.820 4.320 -0.214 -0.121 0.591 72 K C 0.174 176.683 176.600 -0.153 0.000 2.583 72 K CA 0.525 56.666 56.287 -0.243 0.000 2.016 72 K CB 0.062 32.343 32.500 -0.365 0.000 2.225 72 K HN -0.178 7.936 8.250 -0.227 0.000 0.215 73 R N 5.271 125.700 120.500 -0.118 0.000 2.976 73 R HA -0.144 4.148 4.340 -0.079 0.000 0.354 73 R C -1.393 174.845 176.300 -0.103 0.000 0.794 73 R CA 0.183 56.227 56.100 -0.093 0.000 1.085 73 R CB -0.686 29.565 30.300 -0.080 0.000 0.896 73 R HN 0.033 8.235 8.270 -0.114 0.000 0.393 74 P HA 0.096 4.462 4.420 -0.090 0.000 0.307 74 P C -1.539 175.687 177.300 -0.123 0.000 1.306 74 P CA -0.867 62.177 63.100 -0.093 0.000 0.742 74 P CB 0.777 32.433 31.700 -0.074 0.000 1.349 75 D N -1.204 119.126 120.400 -0.117 0.000 2.458 75 D HA 0.131 4.573 4.640 -0.330 0.000 0.258 75 D C -1.315 174.936 176.300 -0.082 0.000 1.134 75 D CA -0.794 53.097 54.000 -0.182 0.000 0.915 75 D CB -0.033 40.684 40.800 -0.139 0.000 1.028 75 D HN 0.048 8.367 8.370 -0.085 0.000 0.508 76 R N 2.205 122.691 120.500 -0.023 0.000 2.711 76 R HA 0.292 4.733 4.340 0.167 0.000 0.284 76 R C -1.743 174.763 176.300 0.343 0.000 0.968 76 R CA -2.858 53.354 56.100 0.187 0.000 0.924 76 R CB 3.800 34.251 30.300 0.253 0.000 1.162 76 R HN -0.374 7.832 8.270 -0.106 0.000 0.465 77 K N 3.722 124.334 120.400 0.354 0.000 2.316 77 K HA 0.523 5.155 4.320 0.323 -0.118 0.251 77 K C -2.124 174.561 176.600 0.141 0.000 0.934 77 K CA -1.269 55.179 56.287 0.268 0.000 0.802 77 K CB 3.593 36.188 32.500 0.159 0.000 1.171 77 K HN 0.125 8.576 8.250 0.336 0.000 0.426 78 K N 4.679 125.071 120.400 -0.013 0.000 2.156 78 K HA 1.030 5.413 4.320 -0.296 -0.241 0.250 78 K C -1.658 174.900 176.600 -0.070 0.000 0.955 78 K CA -2.180 53.988 56.287 -0.198 0.000 0.855 78 K CB 3.787 36.077 32.500 -0.350 0.000 1.101 78 K HN 1.085 9.200 8.250 0.012 0.142 0.434 79 A N 3.492 126.302 122.820 -0.018 0.000 2.353 79 A HA 0.266 4.699 4.320 0.023 -0.099 0.299 79 A C -1.838 175.814 177.584 0.113 0.000 1.089 79 A CA -1.194 50.880 52.037 0.062 0.000 0.736 79 A CB 2.272 21.342 19.000 0.116 0.000 1.195 79 A HN 0.866 8.953 8.150 -0.043 0.038 0.447 80 I N 6.106 126.716 120.570 0.067 0.000 2.307 80 I HA 0.119 4.544 4.170 0.134 -0.175 0.289 80 I C -1.208 174.950 176.117 0.067 0.000 1.021 80 I CA -1.512 59.836 61.300 0.080 0.000 1.224 80 I CB 1.119 39.135 38.000 0.027 0.000 1.376 80 I HN 1.273 9.336 8.210 0.031 0.165 0.470 81 V N 8.649 128.632 119.914 0.115 0.000 2.435 81 V HA 0.438 4.735 4.120 0.035 -0.155 0.290 81 V C -1.248 174.783 176.094 -0.105 0.000 1.030 81 V CA -1.022 61.319 62.300 0.068 0.000 0.881 81 V CB 1.794 33.736 31.823 0.199 0.000 0.983 81 V HN 1.135 9.344 8.190 0.219 0.112 0.445 82 Q N 8.236 127.964 119.800 -0.119 0.000 2.306 82 Q HA 0.828 5.075 4.340 -0.468 -0.187 0.265 82 Q C -1.429 174.501 176.000 -0.117 0.000 1.022 82 Q CA -2.061 53.605 55.803 -0.228 0.000 0.853 82 Q CB 4.157 32.809 28.738 -0.144 0.000 1.327 82 Q HN 1.118 9.231 8.270 -0.055 0.124 0.449 83 V N 0.882 120.723 119.914 -0.120 0.000 2.881 83 V HA 1.122 5.507 4.120 0.017 -0.254 0.316 83 V C -0.877 175.212 176.094 -0.009 0.000 1.070 83 V CA -3.354 58.946 62.300 -0.000 0.000 0.976 83 V CB 3.642 35.523 31.823 0.096 0.000 1.038 83 V HN -0.451 7.600 8.190 -0.232 0.000 0.446 84 A N 1.810 124.636 122.820 0.009 0.000 2.407 84 A HA 0.126 4.444 4.320 -0.003 0.000 0.257 84 A C -1.687 175.904 177.584 0.011 0.000 1.131 84 A CA -0.729 51.311 52.037 0.006 0.000 0.803 84 A CB -1.559 17.448 19.000 0.012 0.000 1.083 84 A HN 0.127 8.386 8.150 0.020 -0.097 0.512 85 P HA -0.062 4.366 4.420 0.014 0.000 0.275 85 P C 0.752 178.064 177.300 0.021 0.000 1.228 85 P CA 0.821 63.929 63.100 0.014 0.000 0.786 85 P CB -0.166 31.540 31.700 0.009 0.000 0.927 86 G N 0.980 109.795 108.800 0.025 0.000 2.253 86 G HA2 -0.377 3.599 3.960 0.026 0.000 0.251 86 G HA3 -0.377 3.597 3.960 0.023 0.000 0.251 86 G C -0.717 174.205 174.900 0.036 0.000 0.998 86 G CA -0.105 45.012 45.100 0.027 0.000 0.621 86 G HN 0.365 8.671 8.290 0.026 0.000 0.524 87 Q N 0.916 120.742 119.800 0.044 0.000 2.185 87 Q HA 0.093 4.465 4.340 0.052 0.000 0.225 87 Q C -1.768 174.284 176.000 0.086 0.000 0.983 87 Q CA -0.330 55.510 55.803 0.061 0.000 0.950 87 Q CB 1.865 30.642 28.738 0.066 0.000 1.176 87 Q HN -0.714 7.472 8.270 0.040 0.107 0.510 88 K N -3.959 116.502 120.400 0.101 0.000 2.426 88 K HA 0.087 4.551 4.320 0.241 0.000 0.332 88 K C -1.903 174.717 176.600 0.032 0.000 1.275 88 K CA -0.677 55.688 56.287 0.130 0.000 1.121 88 K CB 0.665 33.218 32.500 0.089 0.000 1.395 88 K HN 0.066 8.367 8.250 0.085 0.000 0.468 89 I N 6.195 126.734 120.570 -0.053 0.000 2.664 89 I HA -0.217 3.848 4.170 -0.176 0.000 0.284 89 I C 0.829 176.735 176.117 -0.351 0.000 1.154 89 I CA 0.769 61.875 61.300 -0.323 0.000 1.402 89 I CB 0.526 38.065 38.000 -0.768 0.000 1.395 89 I HN 0.035 8.328 8.210 0.138 0.000 0.545 90 E N 8.804 128.874 120.200 -0.217 0.000 2.427 90 E HA -0.200 4.082 4.350 -0.113 0.000 0.196 90 E C 1.008 177.488 176.600 -0.200 0.000 1.028 90 E CA 2.458 58.767 56.400 -0.152 0.000 0.864 90 E CB -0.706 28.948 29.700 -0.077 0.000 0.813 90 E HN 0.558 8.821 8.360 -0.161 0.000 0.514 91 A N 0.110 122.728 122.820 -0.338 0.000 1.978 91 A HA -0.151 4.058 4.320 -0.185 0.000 0.220 91 A C 0.618 178.046 177.584 -0.260 0.000 1.170 91 A CA 2.484 54.321 52.037 -0.333 0.000 0.636 91 A CB -0.845 17.738 19.000 -0.694 0.000 0.810 91 A HN 0.448 8.294 8.150 -0.427 0.048 0.448 92 L N -6.514 114.500 121.223 -0.348 0.000 2.575 92 L HA 0.061 4.386 4.340 -0.025 0.000 0.228 92 L C 2.380 179.316 176.870 0.110 0.000 1.075 92 L CA 0.668 55.432 54.840 -0.126 0.000 0.867 92 L CB -0.009 41.807 42.059 -0.406 0.000 1.097 92 L HN -0.757 7.144 8.230 -0.523 0.016 0.485 93 E N 1.247 121.444 120.200 -0.006 0.000 2.072 93 E HA -0.211 4.262 4.350 0.205 0.000 0.191 93 E C 1.892 178.536 176.600 0.073 0.000 0.985 93 E CA 3.198 59.653 56.400 0.091 0.000 0.801 93 E CB 0.085 29.796 29.700 0.018 0.000 0.750 93 E HN -0.640 7.539 8.360 -0.167 0.081 0.452 94 G N -3.370 105.446 108.800 0.028 0.000 3.141 94 G HA2 -0.015 3.957 3.960 0.019 0.000 0.218 94 G HA3 -0.015 3.950 3.960 0.007 0.000 0.218 94 G C -0.140 174.786 174.900 0.044 0.000 1.170 94 G CA -0.044 45.070 45.100 0.023 0.000 0.769 94 G HN -0.363 7.921 8.290 -0.010 0.000 0.546 95 L N -0.004 121.273 121.223 0.091 0.000 2.672 95 L HA 0.079 4.466 4.340 0.078 0.000 0.236 95 L C -1.277 175.700 176.870 0.179 0.000 1.186 95 L CA 0.019 54.933 54.840 0.123 0.000 0.977 95 L CB 0.189 42.328 42.059 0.133 0.000 1.203 95 L HN -0.748 7.332 8.230 0.113 0.219 0.448 96 I N 0.000 120.620 120.570 0.083 0.000 2.984 96 I HA 0.000 4.181 4.170 0.018 0.000 0.288 96 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 96 I CB 0.000 37.852 38.000 -0.247 0.000 1.214 96 I HN 0.000 8.129 8.210 0.053 0.113 0.494