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 1p98_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAVTITLKTL QQQTFKIRME PDETVKVLKE KIEAEKGRDA FPVAGQKLIY DATA SEQUENCE AGKILSDDVP IRDYRIDEKN FVVVMVTK 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 4.485 4.480 0.009 0.000 0.000 1 M C 0.000 176.306 176.300 0.009 0.000 0.000 1 M CA 0.000 55.305 55.300 0.008 0.000 0.000 1 M CB 0.000 32.604 32.600 0.007 0.000 0.000 2 A N 0.959 123.785 122.820 0.011 0.000 2.310 2 A HA 0.583 5.088 4.320 0.010 -0.179 0.260 2 A C -1.838 175.755 177.584 0.015 0.000 1.112 2 A CA -0.163 51.881 52.037 0.012 0.000 0.804 2 A CB 0.821 19.828 19.000 0.013 0.000 1.081 2 A HN 0.058 8.214 8.150 0.010 0.000 0.499 3 V N -4.480 115.445 119.914 0.017 0.000 3.700 3 V HA 0.268 4.401 4.120 0.021 0.000 0.277 3 V C -1.008 175.102 176.094 0.028 0.000 1.067 3 V CA -2.260 60.053 62.300 0.021 0.000 0.897 3 V CB 1.519 33.355 31.823 0.021 0.000 1.231 3 V HN -0.046 8.153 8.190 0.015 0.000 0.425 4 T N 1.487 116.061 114.554 0.035 0.000 3.009 4 T HA 0.178 4.667 4.350 0.043 -0.113 0.346 4 T C -0.880 173.853 174.700 0.055 0.000 1.092 4 T CA -0.436 61.690 62.100 0.043 0.000 1.080 4 T CB 0.193 69.086 68.868 0.042 0.000 1.037 4 T HN -0.035 8.226 8.240 0.035 0.000 0.487 5 I N 5.848 126.452 120.570 0.058 0.000 3.246 5 I HA -0.172 4.042 4.170 0.074 0.000 0.280 5 I C -0.430 175.739 176.117 0.086 0.000 1.239 5 I CA 1.742 63.085 61.300 0.072 0.000 1.336 5 I CB 1.162 39.200 38.000 0.062 0.000 1.383 5 I HN -0.141 8.100 8.210 0.052 0.000 0.617 6 T N 5.966 120.583 114.554 0.105 0.000 2.937 6 T HA 0.298 4.810 4.350 0.043 -0.137 0.297 6 T C -1.381 173.362 174.700 0.071 0.000 0.991 6 T CA -0.156 61.992 62.100 0.080 0.000 0.990 6 T CB 1.688 70.628 68.868 0.119 0.000 0.991 6 T HN 0.223 8.539 8.240 0.125 0.000 0.440 7 L N 4.156 125.299 121.223 -0.134 0.000 2.298 7 L HA 1.106 5.639 4.340 -0.017 -0.203 0.268 7 L C -0.620 175.845 176.870 -0.675 0.000 1.010 7 L CA -2.466 52.206 54.840 -0.279 0.000 0.812 7 L CB 2.819 44.694 42.059 -0.306 0.000 1.331 7 L HN 0.546 8.580 8.230 -0.152 0.105 0.450 8 K N -1.085 118.984 120.400 -0.553 0.000 2.587 8 K HA 0.389 4.337 4.320 -0.869 -0.149 0.256 8 K C -0.179 176.217 176.600 -0.339 0.000 0.974 8 K CA -0.185 55.745 56.287 -0.595 0.000 0.855 8 K CB 3.127 35.266 32.500 -0.602 0.000 1.292 8 K HN -0.040 8.018 8.250 -0.319 0.000 0.444 9 T N 5.505 119.862 114.554 -0.328 0.000 6.126 9 T HA -0.120 4.338 4.350 -0.184 -0.219 0.373 9 T C 0.227 174.900 174.700 -0.045 0.000 0.848 9 T CA 0.714 62.730 62.100 -0.140 0.000 1.066 9 T CB 0.220 69.106 68.868 0.028 0.000 1.056 9 T HN 0.334 8.325 8.240 -0.414 0.000 0.294 10 L N 0.488 121.721 121.223 0.017 0.000 2.888 10 L HA 0.128 4.479 4.340 0.018 0.000 0.237 10 L C 0.073 176.950 176.870 0.013 0.000 1.288 10 L CA -0.170 54.684 54.840 0.023 0.000 1.110 10 L CB -2.431 39.655 42.059 0.045 0.000 1.441 10 L HN 0.050 8.315 8.230 0.059 0.000 0.474 11 Q N -3.011 116.779 119.800 -0.018 0.000 3.148 11 Q HA -0.499 3.798 4.340 -0.072 0.000 0.170 11 Q C 1.139 177.119 176.000 -0.033 0.000 0.743 11 Q CA 1.965 57.748 55.803 -0.033 0.000 1.127 11 Q CB -1.940 26.796 28.738 -0.003 0.000 0.919 11 Q HN 0.368 8.493 8.270 -0.045 0.118 1.094 12 Q N -1.836 117.967 119.800 0.005 0.000 2.172 12 Q HA -0.140 4.210 4.340 0.016 0.000 0.200 12 Q C 0.776 176.801 176.000 0.041 0.000 0.964 12 Q CA 1.976 57.797 55.803 0.029 0.000 0.855 12 Q CB 0.342 29.115 28.738 0.059 0.000 0.918 12 Q HN 0.381 8.553 8.270 0.019 0.110 0.444 13 Q N -1.774 118.054 119.800 0.048 0.000 2.375 13 Q HA 0.283 4.688 4.340 0.107 0.000 0.271 13 Q C -1.841 174.084 176.000 -0.126 0.000 1.074 13 Q CA -1.082 54.784 55.803 0.106 0.000 0.808 13 Q CB 3.870 32.833 28.738 0.376 0.000 1.327 13 Q HN -0.408 7.878 8.270 0.027 0.000 0.441 14 T N 2.662 117.138 114.554 -0.129 0.000 3.011 14 T HA 0.435 4.463 4.350 -0.768 -0.138 0.303 14 T C -1.323 173.269 174.700 -0.180 0.000 0.997 14 T CA -0.478 61.373 62.100 -0.415 0.000 1.007 14 T CB 1.327 69.966 68.868 -0.382 0.000 1.017 14 T HN 0.095 8.369 8.240 0.056 0.000 0.443 15 F N 3.043 122.928 119.950 -0.110 0.000 2.980 15 F HA 0.640 5.137 4.527 -0.050 0.000 0.335 15 F C -2.557 173.216 175.800 -0.046 0.000 1.210 15 F CA -2.386 55.581 58.000 -0.055 0.000 0.986 15 F CB 2.174 41.166 39.000 -0.013 0.000 1.469 15 F HN 0.401 7.938 8.300 -1.273 0.000 0.519 16 K N -2.733 117.850 120.400 0.305 0.000 2.556 16 K HA 0.416 4.849 4.320 0.145 -0.026 0.274 16 K C -1.760 174.949 176.600 0.182 0.000 0.966 16 K CA -1.057 55.334 56.287 0.174 0.000 0.865 16 K CB 3.941 36.498 32.500 0.095 0.000 1.444 16 K HN 0.071 8.541 8.250 0.367 0.000 0.433 17 I N 0.719 121.368 120.570 0.131 0.000 2.531 17 I HA 0.166 4.388 4.170 0.086 0.000 0.283 17 I C 0.626 176.783 176.117 0.066 0.000 1.083 17 I CA -1.758 59.600 61.300 0.098 0.000 1.071 17 I CB 2.235 40.299 38.000 0.107 0.000 1.210 17 I HN 0.241 8.400 8.210 0.114 0.119 0.450 18 R N 10.077 130.607 120.500 0.050 0.000 2.293 18 R HA -0.473 3.985 4.340 0.038 -0.096 0.228 18 R C 0.920 177.240 176.300 0.033 0.000 1.105 18 R CA 3.380 59.502 56.100 0.037 0.000 0.860 18 R CB -0.017 30.300 30.300 0.029 0.000 0.923 18 R HN 0.556 8.856 8.270 0.050 0.000 0.414 19 M N -6.884 112.734 119.600 0.029 0.000 7.319 19 M HA -0.422 4.070 4.480 0.020 0.000 0.130 19 M C -1.931 174.379 176.300 0.017 0.000 0.480 19 M CA 2.006 57.320 55.300 0.023 0.000 1.311 19 M CB -0.357 32.258 32.600 0.025 0.000 0.421 19 M HN -0.302 8.005 8.290 0.029 0.000 0.168 20 E N -3.398 116.809 120.200 0.012 0.000 2.407 20 E HA 0.311 4.667 4.350 0.010 0.000 0.279 20 E C -2.035 174.565 176.600 0.001 0.000 1.012 20 E CA -2.647 53.758 56.400 0.008 0.000 0.800 20 E CB 2.243 31.948 29.700 0.007 0.000 1.276 20 E HN 0.004 8.371 8.360 0.011 0.000 0.452 21 P HA 0.011 4.418 4.420 -0.022 0.000 0.239 21 P C -1.326 175.969 177.300 -0.007 0.000 1.184 21 P CA 1.240 64.332 63.100 -0.014 0.000 0.760 21 P CB 0.568 32.256 31.700 -0.020 0.000 0.884 22 D N -3.786 116.612 120.400 -0.002 0.000 2.201 22 D HA -0.059 4.581 4.640 -0.001 0.000 0.209 22 D C 0.589 176.891 176.300 0.004 0.000 0.961 22 D CA 1.089 55.089 54.000 0.001 0.000 0.861 22 D CB -0.062 40.738 40.800 0.001 0.000 0.997 22 D HN -0.022 8.259 8.370 -0.000 0.089 0.486 23 E N -1.842 118.360 120.200 0.004 0.000 2.461 23 E HA -0.102 4.253 4.350 0.007 0.000 0.263 23 E C 0.798 177.402 176.600 0.008 0.000 1.143 23 E CA 0.873 57.276 56.400 0.006 0.000 0.994 23 E CB 0.605 30.309 29.700 0.006 0.000 0.973 23 E HN -0.449 7.913 8.360 0.004 0.000 0.457 24 T N -0.935 113.624 114.554 0.009 0.000 3.324 24 T HA 0.057 4.496 4.350 0.019 -0.078 0.250 24 T C 0.596 175.297 174.700 0.002 0.000 1.059 24 T CA 0.763 62.870 62.100 0.012 0.000 0.951 24 T CB -0.353 68.523 68.868 0.014 0.000 1.030 24 T HN 0.433 8.678 8.240 0.008 0.000 0.576 25 V N -2.485 117.426 119.914 -0.006 0.000 0.391 25 V HA -0.625 3.483 4.120 -0.020 0.000 0.089 25 V C 0.142 176.232 176.094 -0.008 0.000 2.771 25 V CA 3.265 65.553 62.300 -0.020 0.000 3.824 25 V CB -2.214 29.576 31.823 -0.056 0.000 1.089 25 V HN 0.053 8.142 8.190 -0.002 0.100 1.139 26 K N 0.567 120.966 120.400 -0.001 0.000 2.063 26 K HA -0.398 3.926 4.320 0.007 0.000 0.208 26 K C 1.480 178.087 176.600 0.012 0.000 1.048 26 K CA 3.737 60.028 56.287 0.007 0.000 0.928 26 K CB -0.299 32.206 32.500 0.008 0.000 0.713 26 K HN -0.573 7.558 8.250 -0.000 0.119 0.442 27 V N -1.097 118.824 119.914 0.011 0.000 2.392 27 V HA -0.369 3.759 4.120 0.014 0.000 0.249 27 V C 1.509 177.615 176.094 0.020 0.000 1.059 27 V CA 3.008 65.317 62.300 0.014 0.000 1.051 27 V CB -0.045 31.785 31.823 0.012 0.000 0.658 27 V HN -0.105 8.086 8.190 0.008 0.005 0.455 28 L N -1.176 120.059 121.223 0.020 0.000 2.093 28 L HA -0.318 4.043 4.340 0.036 0.000 0.208 28 L C 1.079 177.975 176.870 0.043 0.000 1.085 28 L CA 2.853 57.712 54.840 0.031 0.000 0.755 28 L CB -0.501 41.572 42.059 0.023 0.000 0.904 28 L HN -0.839 7.276 8.230 0.013 0.123 0.435 29 K N -1.485 118.937 120.400 0.036 0.000 2.103 29 K HA -0.446 3.915 4.320 0.067 0.000 0.207 29 K C 2.499 179.133 176.600 0.056 0.000 1.048 29 K CA 3.945 60.263 56.287 0.052 0.000 0.930 29 K CB -0.551 31.972 32.500 0.039 0.000 0.716 29 K HN -0.222 7.931 8.250 0.023 0.110 0.444 30 E N -1.763 118.459 120.200 0.037 0.000 2.110 30 E HA -0.288 4.079 4.350 0.030 0.000 0.193 30 E C 2.610 179.226 176.600 0.027 0.000 0.988 30 E CA 2.840 59.257 56.400 0.029 0.000 0.804 30 E CB -0.312 29.399 29.700 0.019 0.000 0.745 30 E HN -0.412 7.863 8.360 0.030 0.104 0.458 31 K N -0.218 120.200 120.400 0.030 0.000 2.001 31 K HA -0.200 4.127 4.320 0.011 0.000 0.208 31 K C 2.616 179.227 176.600 0.019 0.000 1.048 31 K CA 2.512 58.812 56.287 0.022 0.000 0.932 31 K CB -0.239 32.278 32.500 0.029 0.000 0.715 31 K HN -0.630 7.557 8.250 0.033 0.083 0.437 32 I N -0.258 120.344 120.570 0.053 0.000 2.264 32 I HA -0.525 3.618 4.170 -0.046 0.000 0.248 32 I C 1.571 177.763 176.117 0.125 0.000 1.111 32 I CA 4.441 65.782 61.300 0.068 0.000 1.382 32 I CB -0.124 37.974 38.000 0.164 0.000 1.060 32 I HN 0.213 8.464 8.210 0.068 0.000 0.418 33 E N -0.020 120.254 120.200 0.123 0.000 2.150 33 E HA -0.362 4.137 4.350 0.138 -0.067 0.193 33 E C 1.342 177.944 176.600 0.002 0.000 0.985 33 E CA 2.938 59.391 56.400 0.088 0.000 0.814 33 E CB 0.048 29.790 29.700 0.069 0.000 0.752 33 E HN -0.048 8.365 8.360 0.103 0.009 0.466 34 A N -2.215 120.602 122.820 -0.005 0.000 2.014 34 A HA -0.153 4.149 4.320 -0.031 0.000 0.218 34 A C 1.631 179.179 177.584 -0.060 0.000 1.163 34 A CA 2.141 54.160 52.037 -0.030 0.000 0.652 34 A CB -0.611 18.377 19.000 -0.019 0.000 0.808 34 A HN -0.473 7.554 8.150 0.012 0.130 0.449 35 E N -1.470 118.679 120.200 -0.084 0.000 2.046 35 E HA -0.252 4.028 4.350 -0.117 0.000 0.190 35 E C 1.455 177.961 176.600 -0.157 0.000 0.982 35 E CA 2.200 58.513 56.400 -0.145 0.000 0.800 35 E CB 0.507 30.044 29.700 -0.272 0.000 0.756 35 E HN -0.442 7.725 8.360 -0.062 0.156 0.449 36 K N -2.545 117.755 120.400 -0.167 0.000 2.218 36 K HA 0.053 4.233 4.320 -0.234 0.000 0.214 36 K C 0.144 176.599 176.600 -0.241 0.000 1.033 36 K CA -0.771 55.349 56.287 -0.277 0.000 0.949 36 K CB 2.514 34.635 32.500 -0.633 0.000 0.993 36 K HN -0.273 7.915 8.250 -0.103 0.000 0.464 37 G N -3.294 105.374 108.800 -0.220 0.000 2.368 37 G HA2 -0.106 3.871 3.960 -0.096 0.000 0.302 37 G HA3 -0.106 3.764 3.960 -0.150 0.000 0.302 37 G C -1.939 172.884 174.900 -0.129 0.000 1.329 37 G CA -0.370 44.642 45.100 -0.146 0.000 0.935 37 G HN -0.840 7.328 8.290 -0.204 0.000 0.590 38 R N -1.489 118.964 120.500 -0.078 0.000 2.316 38 R HA -0.080 4.288 4.340 -0.023 -0.042 0.202 38 R C -0.805 175.459 176.300 -0.060 0.000 1.029 38 R CA 2.084 58.156 56.100 -0.046 0.000 1.018 38 R CB -0.174 30.110 30.300 -0.028 0.000 0.888 38 R HN 0.474 8.702 8.270 -0.070 0.000 0.471 39 D N -3.090 117.248 120.400 -0.104 0.000 2.262 39 D HA 0.000 4.603 4.640 -0.063 0.000 0.212 39 D C -0.209 175.999 176.300 -0.154 0.000 0.964 39 D CA 1.998 55.937 54.000 -0.102 0.000 0.875 39 D CB 0.427 41.169 40.800 -0.097 0.000 0.996 39 D HN -0.131 8.091 8.370 -0.128 0.072 0.497 40 A N -0.301 122.330 122.820 -0.314 0.000 1.844 40 A HA -0.024 4.077 4.320 -0.366 0.000 0.212 40 A C 0.464 177.766 177.584 -0.470 0.000 1.221 40 A CA 1.570 53.249 52.037 -0.597 0.000 0.607 40 A CB 1.053 19.381 19.000 -1.121 0.000 0.878 40 A HN 0.032 7.900 8.150 -0.318 0.092 0.451 41 F N -3.415 116.545 119.950 0.017 0.000 2.660 41 F HA 0.366 4.915 4.527 0.038 0.000 0.352 41 F C -2.784 173.024 175.800 0.015 0.000 1.257 41 F CA -4.627 53.392 58.000 0.031 0.000 1.200 41 F CB 0.468 39.505 39.000 0.061 0.000 1.473 41 F HN -0.571 7.446 8.300 -0.473 0.000 0.561 42 P HA 0.121 4.569 4.420 0.046 0.000 0.271 42 P C 0.624 177.974 177.300 0.083 0.000 1.233 42 P CA -0.800 62.340 63.100 0.067 0.000 0.764 42 P CB 0.801 32.524 31.700 0.038 0.000 0.825 43 V N 0.554 120.509 119.914 0.068 0.000 2.418 43 V HA -0.590 3.571 4.120 0.067 0.000 0.258 43 V C 0.716 176.835 176.094 0.042 0.000 1.088 43 V CA 3.335 65.668 62.300 0.055 0.000 1.091 43 V CB -0.737 31.109 31.823 0.039 0.000 0.669 43 V HN 0.169 8.396 8.190 0.061 0.000 0.461 44 A N -0.464 122.378 122.820 0.037 0.000 1.849 44 A HA -0.241 4.093 4.320 0.024 0.000 0.217 44 A C 1.792 179.396 177.584 0.033 0.000 1.202 44 A CA 2.765 54.820 52.037 0.030 0.000 0.629 44 A CB -0.704 18.311 19.000 0.025 0.000 0.834 44 A HN -0.023 8.112 8.150 0.037 0.037 0.447 45 G N -5.077 103.749 108.800 0.044 0.000 3.284 45 G HA2 0.014 3.995 3.960 0.035 0.000 0.236 45 G HA3 0.014 4.004 3.960 0.050 0.000 0.236 45 G C -0.277 174.660 174.900 0.061 0.000 1.158 45 G CA -0.678 44.450 45.100 0.047 0.000 0.774 45 G HN -0.448 7.872 8.290 0.049 0.000 0.545 46 Q N 0.820 120.660 119.800 0.067 0.000 2.613 46 Q HA -0.139 4.262 4.340 0.102 0.000 0.228 46 Q C -0.821 175.192 176.000 0.023 0.000 1.318 46 Q CA 0.034 55.880 55.803 0.072 0.000 0.907 46 Q CB -1.112 27.676 28.738 0.085 0.000 1.593 46 Q HN -0.421 7.683 8.270 0.061 0.203 0.559 47 K N 2.063 122.471 120.400 0.014 0.000 2.118 47 K HA 0.304 4.604 4.320 -0.032 0.000 0.267 47 K C -1.097 175.479 176.600 -0.040 0.000 0.991 47 K CA -1.572 54.705 56.287 -0.017 0.000 0.916 47 K CB 1.759 34.255 32.500 -0.006 0.000 1.041 47 K HN -0.074 8.173 8.250 0.033 0.023 0.455 48 L N 0.279 121.457 121.223 -0.074 0.000 2.354 48 L HA 0.635 5.173 4.340 -0.060 -0.233 0.264 48 L C -1.396 175.426 176.870 -0.081 0.000 1.008 48 L CA -0.976 53.815 54.840 -0.081 0.000 0.819 48 L CB 4.548 46.544 42.059 -0.105 0.000 1.339 48 L HN 0.007 8.179 8.230 -0.096 0.000 0.420 49 I N -0.901 119.650 120.570 -0.031 0.000 2.476 49 I HA 0.549 4.916 4.170 -0.003 -0.198 0.281 49 I C -1.305 174.838 176.117 0.043 0.000 1.040 49 I CA -2.722 58.577 61.300 -0.001 0.000 1.094 49 I CB 0.224 38.217 38.000 -0.012 0.000 1.219 49 I HN 0.257 8.437 8.210 -0.017 0.020 0.450 50 Y N 8.817 129.102 120.300 -0.026 0.000 2.328 50 Y HA 0.199 4.708 4.550 -0.067 0.000 0.333 50 Y C -0.757 175.171 175.900 0.046 0.000 0.958 50 Y CA -0.941 57.167 58.100 0.013 0.000 1.167 50 Y CB 2.704 41.235 38.460 0.118 0.000 1.151 50 Y HN 0.120 8.519 8.280 0.198 0.000 0.470 51 A N 6.997 129.660 122.820 -0.261 0.000 2.925 51 A HA -0.295 3.865 4.320 -0.266 0.000 0.265 51 A C -0.184 177.368 177.584 -0.054 0.000 1.419 51 A CA 0.646 52.586 52.037 -0.162 0.000 0.807 51 A CB -2.012 16.967 19.000 -0.035 0.000 1.043 51 A HN 0.981 8.814 8.150 -0.529 0.000 0.600 52 G N -5.929 102.836 108.800 -0.057 0.000 2.234 52 G HA2 -0.357 3.583 3.960 -0.034 0.000 0.260 52 G HA3 -0.357 3.589 3.960 -0.024 0.000 0.260 52 G C 0.103 175.022 174.900 0.031 0.000 0.987 52 G CA 0.136 45.224 45.100 -0.020 0.000 0.625 52 G HN 0.578 8.791 8.290 -0.102 0.015 0.532 53 K N 0.112 120.566 120.400 0.090 0.000 2.098 53 K HA 0.194 4.578 4.320 0.106 0.000 0.244 53 K C -1.444 175.247 176.600 0.151 0.000 1.014 53 K CA -1.011 55.367 56.287 0.153 0.000 0.917 53 K CB 1.453 34.105 32.500 0.254 0.000 1.072 53 K HN -0.527 7.581 8.250 0.104 0.205 0.477 54 I N -0.721 119.935 120.570 0.143 0.000 2.707 54 I HA 0.705 5.055 4.170 -0.019 -0.192 0.309 54 I C -1.472 174.601 176.117 -0.073 0.000 1.001 54 I CA -2.175 59.142 61.300 0.028 0.000 1.129 54 I CB 2.815 40.831 38.000 0.027 0.000 1.308 54 I HN 0.124 8.440 8.210 0.178 0.000 0.466 55 L N -3.408 117.643 121.223 -0.286 0.000 2.464 55 L HA 0.594 4.715 4.340 -0.365 0.000 0.266 55 L C -1.745 174.992 176.870 -0.222 0.000 0.965 55 L CA -0.837 53.698 54.840 -0.508 0.000 0.833 55 L CB 2.579 43.945 42.059 -1.155 0.000 1.296 55 L HN 0.194 8.309 8.230 -0.192 0.000 0.405 56 S N 0.457 116.086 115.700 -0.119 0.000 2.747 56 S HA 0.232 4.671 4.470 -0.053 0.000 0.300 56 S C 1.089 175.662 174.600 -0.044 0.000 1.121 56 S CA -2.444 55.724 58.200 -0.053 0.000 0.995 56 S CB 2.493 65.687 63.200 -0.010 0.000 1.113 56 S HN 0.145 8.403 8.310 -0.087 0.000 0.547 57 D N 0.863 121.252 120.400 -0.019 0.000 2.351 57 D HA -0.188 4.500 4.640 -0.016 -0.057 0.216 57 D C 0.126 176.427 176.300 0.001 0.000 0.968 57 D CA 2.249 56.244 54.000 -0.008 0.000 0.899 57 D CB -0.593 40.209 40.800 0.003 0.000 0.907 57 D HN 0.578 8.940 8.370 -0.012 0.000 0.514 58 D N -1.576 118.828 120.400 0.008 0.000 2.367 58 D HA 0.090 4.739 4.640 0.015 0.000 0.207 58 D C 0.470 176.789 176.300 0.031 0.000 1.034 58 D CA 0.252 54.263 54.000 0.018 0.000 0.861 58 D CB 1.165 41.977 40.800 0.020 0.000 0.943 58 D HN -0.717 7.597 8.370 0.006 0.060 0.515 59 V N -2.136 117.802 119.914 0.040 0.000 2.785 59 V HA 0.390 4.564 4.120 0.090 0.000 0.300 59 V C -2.496 173.647 176.094 0.082 0.000 1.062 59 V CA -3.398 58.958 62.300 0.093 0.000 1.029 59 V CB 0.771 32.705 31.823 0.183 0.000 1.024 59 V HN -0.611 7.431 8.190 0.018 0.159 0.477 60 P HA 0.182 4.801 4.420 0.042 -0.174 0.280 60 P C 0.147 177.513 177.300 0.110 0.000 1.244 60 P CA -1.247 61.897 63.100 0.073 0.000 0.784 60 P CB 0.960 32.687 31.700 0.045 0.000 0.913 61 I N 2.244 122.838 120.570 0.040 0.000 2.454 61 I HA -0.431 3.740 4.170 0.002 0.000 0.254 61 I C 1.418 177.534 176.117 -0.003 0.000 1.156 61 I CA 1.985 63.289 61.300 0.008 0.000 1.433 61 I CB -0.959 37.026 38.000 -0.026 0.000 1.082 61 I HN 0.332 8.553 8.210 0.019 0.000 0.432 62 R N -0.362 120.137 120.500 -0.002 0.000 2.148 62 R HA -0.307 4.001 4.340 -0.052 0.000 0.227 62 R C 2.142 178.412 176.300 -0.050 0.000 1.103 62 R CA 3.601 59.683 56.100 -0.031 0.000 0.983 62 R CB -0.613 29.674 30.300 -0.022 0.000 0.874 62 R HN -0.036 8.215 8.270 0.009 0.024 0.451 63 D N -0.463 119.927 120.400 -0.018 0.000 2.221 63 D HA -0.225 4.331 4.640 -0.140 0.000 0.204 63 D C 0.373 176.471 176.300 -0.336 0.000 0.982 63 D CA 2.589 56.507 54.000 -0.137 0.000 0.857 63 D CB 0.020 40.763 40.800 -0.095 0.000 0.934 63 D HN -0.430 7.820 8.370 0.043 0.145 0.475 64 Y N -3.831 116.358 120.300 -0.185 0.000 2.607 64 Y HA 0.088 4.548 4.550 -0.150 0.000 0.266 64 Y C -1.316 174.213 175.900 -0.619 0.000 1.178 64 Y CA -0.794 57.119 58.100 -0.312 0.000 1.226 64 Y CB 0.277 38.535 38.460 -0.338 0.000 1.144 64 Y HN -0.831 7.379 8.280 0.132 0.149 0.528 65 R N -3.237 117.109 120.500 -0.257 0.000 3.591 65 R HA -0.412 3.851 4.340 -0.129 0.000 0.268 65 R C -0.599 175.485 176.300 -0.360 0.000 1.102 65 R CA 1.270 57.243 56.100 -0.212 0.000 0.732 65 R CB -2.585 27.684 30.300 -0.052 0.000 1.117 65 R HN -0.196 7.784 8.270 -0.161 0.194 0.472 66 I N -1.123 119.138 120.570 -0.515 0.000 2.455 66 I HA -0.263 3.517 4.170 -0.651 0.000 0.303 66 I C -1.010 175.062 176.117 -0.075 0.000 1.180 66 I CA 0.396 61.430 61.300 -0.444 0.000 1.469 66 I CB -2.388 35.404 38.000 -0.346 0.000 1.480 66 I HN -0.578 7.349 8.210 -0.420 0.032 0.669 67 D N 5.585 126.012 120.400 0.044 0.000 2.332 67 D HA 0.104 4.763 4.640 0.033 0.000 0.252 67 D C 1.250 177.612 176.300 0.103 0.000 1.050 67 D CA -1.950 52.088 54.000 0.064 0.000 0.970 67 D CB 2.855 43.695 40.800 0.067 0.000 1.141 67 D HN -0.404 8.027 8.370 0.128 0.016 0.485 68 E N 2.260 122.506 120.200 0.077 0.000 2.049 68 E HA -0.389 4.140 4.350 0.091 -0.124 0.198 68 E C 1.691 178.350 176.600 0.097 0.000 1.007 68 E CA 3.104 59.554 56.400 0.082 0.000 0.809 68 E CB -0.060 29.675 29.700 0.058 0.000 0.749 68 E HN 0.327 8.722 8.360 0.058 0.000 0.450 69 K N -3.142 117.307 120.400 0.082 0.000 2.218 69 K HA -0.218 4.144 4.320 0.069 0.000 0.205 69 K C 0.740 177.394 176.600 0.089 0.000 1.046 69 K CA 1.482 57.814 56.287 0.075 0.000 0.933 69 K CB -0.189 32.344 32.500 0.056 0.000 0.728 69 K HN -0.690 7.800 8.250 0.069 -0.199 0.454 70 N N -2.636 116.134 118.700 0.117 0.000 2.459 70 N HA 0.042 4.789 4.740 0.011 0.000 0.288 70 N C -2.528 173.097 175.510 0.192 0.000 1.186 70 N CA -0.469 52.638 53.050 0.095 0.000 0.917 70 N CB 2.406 40.988 38.487 0.158 0.000 1.219 70 N HN -0.772 7.533 8.380 0.133 0.155 0.525 71 F N -1.828 118.137 119.950 0.025 0.000 2.578 71 F HA 0.615 5.318 4.527 0.071 -0.134 0.311 71 F C -2.154 173.644 175.800 -0.004 0.000 1.094 71 F CA -2.079 55.930 58.000 0.015 0.000 0.923 71 F CB 3.337 42.302 39.000 -0.058 0.000 1.230 71 F HN -0.212 7.894 8.300 -0.323 0.000 0.450 72 V N 1.243 121.304 119.914 0.245 0.000 2.966 72 V HA 0.290 4.483 4.120 -0.043 -0.098 0.317 72 V C -1.389 174.810 176.094 0.174 0.000 1.070 72 V CA -2.770 59.618 62.300 0.146 0.000 1.008 72 V CB 3.613 35.577 31.823 0.235 0.000 1.070 72 V HN 0.313 8.683 8.190 0.301 0.000 0.457 73 V N 5.426 125.377 119.914 0.062 0.000 2.383 73 V HA 0.254 4.633 4.120 0.075 -0.214 0.275 73 V C -0.348 175.720 176.094 -0.043 0.000 1.036 73 V CA -2.113 60.210 62.300 0.039 0.000 0.889 73 V CB -0.124 31.720 31.823 0.035 0.000 0.985 73 V HN 0.014 8.101 8.190 0.009 0.108 0.459 74 V N 9.940 129.776 119.914 -0.130 0.000 2.276 74 V HA 0.154 4.387 4.120 -0.107 -0.177 0.249 74 V C -1.299 174.721 176.094 -0.123 0.000 1.160 74 V CA -1.446 60.752 62.300 -0.169 0.000 1.042 74 V CB -0.862 30.766 31.823 -0.325 0.000 1.224 74 V HN -0.059 7.896 8.190 -0.188 0.122 0.496 75 M N 9.214 128.789 119.600 -0.042 0.000 2.233 75 M HA 0.345 4.841 4.480 0.026 0.000 0.355 75 M C -2.205 174.120 176.300 0.042 0.000 1.191 75 M CA 0.119 55.425 55.300 0.010 0.000 1.101 75 M CB 1.800 34.406 32.600 0.010 0.000 1.592 75 M HN -0.422 7.844 8.290 -0.040 0.000 0.461 76 V N 3.921 123.888 119.914 0.089 0.000 2.623 76 V HA 0.568 4.908 4.120 0.073 -0.176 0.304 76 V C 0.638 176.780 176.094 0.081 0.000 1.054 76 V CA -2.933 59.428 62.300 0.101 0.000 0.882 76 V CB 1.760 33.688 31.823 0.174 0.000 1.002 76 V HN -0.017 8.235 8.190 0.103 0.000 0.424 77 T N 7.800 122.388 114.554 0.057 0.000 2.819 77 T HA -0.201 4.172 4.350 0.039 0.000 0.282 77 T C -0.430 174.297 174.700 0.045 0.000 1.013 77 T CA 1.521 63.647 62.100 0.043 0.000 1.159 77 T CB 0.444 69.332 68.868 0.034 0.000 1.007 77 T HN 0.598 8.869 8.240 0.051 0.000 0.514 78 K N 0.000 120.423 120.400 0.039 0.000 2.780 78 K HA 0.000 4.337 4.320 0.029 0.000 0.191 78 K CA 0.000 56.308 56.287 0.034 0.000 0.838 78 K CB 0.000 32.526 32.500 0.044 0.000 1.064 78 K HN 0.000 8.271 8.250 0.035 0.000 0.543