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 2ezx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTTSQKHRDF VAEPMGEKPV GSLAGIGEVL GKKLEERGFD KAYVVLGQFL DATA SEQUENCE VLKKDEDLFR EWLKDTCGAN AKQSRDCFGC LREWCDAFL 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 4.472 4.480 -0.013 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 T N 3.522 118.070 114.554 -0.009 0.000 2.737 2 T HA 0.104 4.447 4.350 -0.012 0.000 0.296 2 T C 0.046 174.739 174.700 -0.012 0.000 0.922 2 T CA -0.547 61.549 62.100 -0.007 0.000 1.079 2 T CB 0.314 69.187 68.868 0.008 0.000 0.892 2 T HN -0.225 8.013 8.240 -0.004 0.000 0.514 3 T N 4.132 118.663 114.554 -0.039 0.000 2.940 3 T HA -0.098 4.228 4.350 -0.040 0.000 0.309 3 T C 0.213 174.933 174.700 0.032 0.000 1.056 3 T CA -0.237 61.838 62.100 -0.041 0.000 1.137 3 T CB 0.838 69.600 68.868 -0.178 0.000 0.976 3 T HN 0.028 8.233 8.240 -0.059 0.000 0.547 4 S N 3.409 119.137 115.700 0.047 0.000 2.572 4 S HA -0.156 4.343 4.470 0.048 0.000 0.267 4 S C 1.534 176.194 174.600 0.100 0.000 1.361 4 S CA 0.068 58.305 58.200 0.063 0.000 1.009 4 S CB 1.042 64.274 63.200 0.054 0.000 0.888 4 S HN -0.121 8.209 8.310 0.034 0.000 0.553 5 Q N 1.157 121.008 119.800 0.085 0.000 2.297 5 Q HA -0.329 4.073 4.340 0.103 0.000 0.208 5 Q C 1.721 177.794 176.000 0.120 0.000 0.981 5 Q CA 3.059 58.920 55.803 0.096 0.000 0.876 5 Q CB -0.208 28.572 28.738 0.071 0.000 0.921 5 Q HN 0.633 8.943 8.270 0.066 0.000 0.446 6 K N -0.600 119.873 120.400 0.121 0.000 2.097 6 K HA -0.349 4.054 4.320 0.137 0.000 0.206 6 K C 1.972 178.683 176.600 0.185 0.000 1.049 6 K CA 3.338 59.709 56.287 0.139 0.000 0.933 6 K CB -0.310 32.254 32.500 0.107 0.000 0.717 6 K HN -0.557 7.707 8.250 0.103 0.047 0.442 7 H N -0.065 119.061 119.070 0.093 0.000 2.290 7 H HA -0.315 4.299 4.556 0.097 0.000 0.298 7 H C 2.077 177.502 175.328 0.161 0.000 1.087 7 H CA 3.803 59.914 56.048 0.106 0.000 1.291 7 H CB 0.046 29.845 29.762 0.062 0.000 1.369 7 H HN -0.351 8.077 8.280 0.245 0.000 0.492 8 R N -2.784 117.799 120.500 0.139 0.000 2.115 8 R HA -0.241 4.094 4.340 -0.008 0.000 0.226 8 R C 1.944 178.287 176.300 0.071 0.000 1.100 8 R CA 2.738 58.881 56.100 0.072 0.000 0.980 8 R CB -0.279 30.096 30.300 0.126 0.000 0.875 8 R HN -0.417 8.005 8.270 0.253 0.000 0.445 9 D N -1.070 119.395 120.400 0.108 0.000 2.149 9 D HA -0.138 4.549 4.640 0.079 0.000 0.201 9 D C 2.088 178.471 176.300 0.137 0.000 0.972 9 D CA 2.733 56.797 54.000 0.107 0.000 0.835 9 D CB -0.136 40.728 40.800 0.107 0.000 0.966 9 D HN -0.182 8.166 8.370 0.126 0.098 0.476 10 F N 2.212 122.182 119.950 0.034 0.000 2.146 10 F HA -0.268 4.310 4.527 0.084 0.000 0.298 10 F C 1.312 177.239 175.800 0.212 0.000 1.096 10 F CA 3.343 61.389 58.000 0.077 0.000 1.275 10 F CB 0.739 39.747 39.000 0.013 0.000 1.008 10 F HN 0.294 8.650 8.300 0.280 0.111 0.480 11 V N -5.053 115.033 119.914 0.288 0.000 3.636 11 V HA -0.002 4.391 4.120 0.455 0.000 0.279 11 V C -0.574 175.586 176.094 0.111 0.000 1.263 11 V CA 0.373 62.819 62.300 0.243 0.000 1.182 11 V CB -1.732 30.128 31.823 0.062 0.000 0.955 11 V HN -0.371 7.932 8.190 0.187 0.000 0.443 12 A N 0.341 123.224 122.820 0.105 0.000 2.324 12 A HA 0.276 4.596 4.320 0.000 0.000 0.220 12 A C -1.099 176.545 177.584 0.100 0.000 1.209 12 A CA 0.545 52.614 52.037 0.054 0.000 0.918 12 A CB 1.255 20.279 19.000 0.040 0.000 0.959 12 A HN -0.279 7.720 8.150 0.114 0.220 0.507 13 E N -2.562 117.737 120.200 0.165 0.000 2.392 13 E HA 0.355 4.852 4.350 0.243 0.000 0.279 13 E C -3.034 173.629 176.600 0.105 0.000 0.964 13 E CA -3.359 53.146 56.400 0.175 0.000 0.777 13 E CB -0.420 29.311 29.700 0.052 0.000 1.249 13 E HN -0.704 7.743 8.360 0.144 0.000 0.449 14 P HA -0.215 3.606 4.420 -0.999 0.000 0.269 14 P C -0.351 176.744 177.300 -0.342 0.000 1.200 14 P CA 0.412 63.297 63.100 -0.358 0.000 0.779 14 P CB 0.494 32.111 31.700 -0.139 0.000 0.841 15 M N -3.629 115.719 119.600 -0.420 0.000 2.510 15 M HA 0.004 4.119 4.480 -0.609 0.000 0.256 15 M C 1.314 177.497 176.300 -0.194 0.000 1.132 15 M CA 1.542 56.550 55.300 -0.486 0.000 1.105 15 M CB 0.530 32.734 32.600 -0.661 0.000 1.375 15 M HN 0.017 8.089 8.290 -0.364 0.000 0.477 16 G N 0.915 109.632 108.800 -0.138 0.000 2.602 16 G HA2 -0.396 3.532 3.960 -0.052 0.000 0.306 16 G HA3 -0.396 3.539 3.960 -0.041 0.000 0.306 16 G C -0.759 174.154 174.900 0.021 0.000 1.301 16 G CA 0.818 45.887 45.100 -0.051 0.000 0.974 16 G HN -0.161 7.998 8.290 -0.167 0.031 0.547 17 E N 2.810 123.041 120.200 0.052 0.000 2.499 17 E HA 0.046 4.542 4.350 0.244 0.000 0.207 17 E C -0.058 176.592 176.600 0.084 0.000 1.034 17 E CA -0.529 55.947 56.400 0.127 0.000 1.098 17 E CB -0.405 29.360 29.700 0.109 0.000 1.148 17 E HN 0.227 8.603 8.360 0.026 0.000 0.447 18 K N 1.359 121.795 120.400 0.060 0.000 2.414 18 K HA 0.032 4.380 4.320 0.046 0.000 0.272 18 K C -1.949 174.677 176.600 0.043 0.000 0.993 18 K CA -0.756 55.565 56.287 0.055 0.000 0.964 18 K CB -0.519 32.029 32.500 0.080 0.000 0.925 18 K HN -0.747 7.448 8.250 0.046 0.083 0.487 19 P HA -0.016 4.400 4.420 -0.006 0.000 0.272 19 P C 0.863 178.163 177.300 -0.001 0.000 1.223 19 P CA -0.821 62.284 63.100 0.008 0.000 0.784 19 P CB 0.885 32.592 31.700 0.012 0.000 0.923 20 V N 3.100 123.005 119.914 -0.015 0.000 2.282 20 V HA -0.378 3.719 4.120 -0.038 0.000 0.249 20 V C 1.630 177.707 176.094 -0.028 0.000 1.057 20 V CA 3.476 65.763 62.300 -0.021 0.000 1.032 20 V CB -0.153 31.677 31.823 0.011 0.000 0.645 20 V HN -0.001 8.181 8.190 -0.015 0.000 0.447 21 G N -3.806 104.986 108.800 -0.014 0.000 2.601 21 G HA2 -0.361 3.584 3.960 -0.025 0.000 0.214 21 G HA3 -0.361 3.594 3.960 -0.008 0.000 0.214 21 G C 0.289 175.177 174.900 -0.020 0.000 1.132 21 G CA 1.496 46.586 45.100 -0.017 0.000 0.761 21 G HN 0.113 8.400 8.290 -0.005 0.000 0.550 22 S N -0.411 115.279 115.700 -0.016 0.000 2.470 22 S HA -0.094 4.388 4.470 0.021 0.000 0.225 22 S C 0.729 175.275 174.600 -0.089 0.000 1.006 22 S CA 0.507 58.711 58.200 0.006 0.000 0.934 22 S CB 0.462 63.710 63.200 0.080 0.000 0.778 22 S HN -0.316 7.752 8.310 -0.013 0.234 0.517 23 L N 1.648 122.753 121.223 -0.197 0.000 2.490 23 L HA -0.174 3.678 4.340 -0.813 0.000 0.274 23 L C -0.390 176.335 176.870 -0.242 0.000 1.201 23 L CA 0.348 54.937 54.840 -0.417 0.000 0.869 23 L CB 0.305 42.156 42.059 -0.347 0.000 1.123 23 L HN -0.332 7.676 8.230 -0.135 0.140 0.484 24 A N 2.844 125.509 122.820 -0.259 0.000 2.477 24 A HA -0.093 4.203 4.320 -0.041 0.000 0.246 24 A C 0.368 177.926 177.584 -0.043 0.000 1.078 24 A CA 1.427 53.418 52.037 -0.076 0.000 0.770 24 A CB 0.392 19.408 19.000 0.026 0.000 1.011 24 A HN 0.213 8.095 8.150 -0.446 0.000 0.494 25 G N 0.597 109.390 108.800 -0.012 0.000 2.232 25 G HA2 -0.241 3.725 3.960 0.009 0.000 0.226 25 G HA3 -0.241 3.734 3.960 0.024 0.000 0.226 25 G C -0.541 174.355 174.900 -0.006 0.000 0.996 25 G CA 0.124 45.227 45.100 0.005 0.000 0.626 25 G HN 0.263 8.548 8.290 -0.008 0.000 0.509 26 I N 3.239 123.795 120.570 -0.023 0.000 2.312 26 I HA 0.109 4.262 4.170 -0.028 0.000 0.290 26 I C -0.505 175.597 176.117 -0.025 0.000 1.008 26 I CA -1.265 60.018 61.300 -0.028 0.000 1.226 26 I CB -1.104 36.874 38.000 -0.037 0.000 1.371 26 I HN -0.515 7.584 8.210 -0.039 0.088 0.468 27 G N 6.191 114.977 108.800 -0.023 0.000 2.535 27 G HA2 0.246 4.199 3.960 -0.012 0.000 0.303 27 G HA3 0.246 4.196 3.960 -0.016 0.000 0.303 27 G C -0.029 174.861 174.900 -0.017 0.000 1.237 27 G CA -1.480 43.610 45.100 -0.017 0.000 0.986 27 G HN -0.055 8.219 8.290 -0.028 0.000 0.494 28 E N 0.036 120.229 120.200 -0.011 0.000 2.118 28 E HA -0.363 3.982 4.350 -0.008 0.000 0.195 28 E C 2.085 178.676 176.600 -0.014 0.000 0.992 28 E CA 3.325 59.719 56.400 -0.009 0.000 0.804 28 E CB -0.180 29.517 29.700 -0.005 0.000 0.741 28 E HN 0.410 8.765 8.360 -0.009 0.000 0.458 29 V N 0.257 120.160 119.914 -0.018 0.000 2.358 29 V HA -0.298 3.811 4.120 -0.019 0.000 0.246 29 V C 1.733 177.808 176.094 -0.031 0.000 1.047 29 V CA 2.770 65.057 62.300 -0.022 0.000 1.035 29 V CB -0.635 31.173 31.823 -0.024 0.000 0.658 29 V HN -0.185 7.988 8.190 -0.017 0.006 0.452 30 L N -1.629 119.572 121.223 -0.037 0.000 2.093 30 L HA -0.241 4.060 4.340 -0.065 0.000 0.208 30 L C 2.102 178.945 176.870 -0.046 0.000 1.085 30 L CA 2.629 57.437 54.840 -0.053 0.000 0.755 30 L CB -0.759 41.265 42.059 -0.059 0.000 0.904 30 L HN -0.336 7.874 8.230 -0.033 0.000 0.435 31 G N -2.181 106.601 108.800 -0.030 0.000 2.432 31 G HA2 -0.409 3.540 3.960 -0.018 0.000 0.219 31 G HA3 -0.409 3.544 3.960 -0.012 0.000 0.219 31 G C 0.695 175.592 174.900 -0.005 0.000 1.135 31 G CA 1.937 47.027 45.100 -0.016 0.000 0.767 31 G HN 0.554 8.719 8.290 -0.027 0.108 0.550 32 K N 0.865 121.259 120.400 -0.010 0.000 2.057 32 K HA -0.259 4.063 4.320 0.004 0.000 0.206 32 K C 2.036 178.634 176.600 -0.003 0.000 1.050 32 K CA 3.331 59.616 56.287 -0.004 0.000 0.935 32 K CB -0.119 32.375 32.500 -0.009 0.000 0.715 32 K HN -0.500 7.616 8.250 -0.017 0.123 0.439 33 K N -0.899 119.489 120.400 -0.020 0.000 2.057 33 K HA -0.262 4.047 4.320 -0.018 0.000 0.206 33 K C 2.622 179.221 176.600 -0.001 0.000 1.050 33 K CA 2.990 59.261 56.287 -0.026 0.000 0.935 33 K CB -0.218 32.243 32.500 -0.064 0.000 0.715 33 K HN -0.740 7.408 8.250 -0.031 0.084 0.439 34 L N -1.879 119.343 121.223 -0.003 0.000 2.083 34 L HA -0.405 3.983 4.340 0.081 0.000 0.209 34 L C 1.784 178.771 176.870 0.196 0.000 1.083 34 L CA 3.192 58.080 54.840 0.079 0.000 0.752 34 L CB -0.430 41.639 42.059 0.015 0.000 0.899 34 L HN -0.350 7.863 8.230 -0.029 0.000 0.433 35 E N 0.202 120.465 120.200 0.106 0.000 2.077 35 E HA -0.399 4.071 4.350 0.107 -0.055 0.193 35 E C 2.917 179.557 176.600 0.066 0.000 0.989 35 E CA 3.112 59.562 56.400 0.085 0.000 0.800 35 E CB -0.357 29.366 29.700 0.039 0.000 0.746 35 E HN -0.323 7.989 8.360 0.060 0.084 0.452 36 E N -1.399 118.831 120.200 0.052 0.000 2.338 36 E HA -0.198 4.164 4.350 0.020 0.000 0.197 36 E C 1.455 178.086 176.600 0.051 0.000 1.007 36 E CA 1.840 58.260 56.400 0.033 0.000 0.849 36 E CB -0.061 29.649 29.700 0.017 0.000 0.774 36 E HN -0.511 7.793 8.360 0.044 0.082 0.506 37 R N -3.148 117.421 120.500 0.115 0.000 2.310 37 R HA 0.022 4.424 4.340 0.104 0.000 0.202 37 R C 0.354 176.697 176.300 0.070 0.000 0.933 37 R CA -0.568 55.634 56.100 0.170 0.000 1.054 37 R CB -0.051 30.451 30.300 0.337 0.000 0.985 37 R HN -0.506 7.655 8.270 0.143 0.195 0.489 38 G N -1.790 107.001 108.800 -0.016 0.000 2.163 38 G HA2 -0.299 3.577 3.960 -0.140 0.000 0.213 38 G HA3 -0.299 3.464 3.960 -0.329 0.000 0.213 38 G C -0.301 174.359 174.900 -0.399 0.000 0.991 38 G CA -0.180 44.782 45.100 -0.231 0.000 0.653 38 G HN -0.144 7.988 8.290 0.046 0.186 0.518 39 F N 1.773 121.727 119.950 0.006 0.000 2.387 39 F HA 0.185 4.678 4.527 -0.058 0.000 0.332 39 F C -0.430 175.333 175.800 -0.062 0.000 1.174 39 F CA -1.401 56.585 58.000 -0.023 0.000 1.257 39 F CB -1.203 37.824 39.000 0.044 0.000 1.569 39 F HN -0.332 8.072 8.300 0.250 0.047 0.554 40 D N -0.099 120.302 120.400 0.002 0.000 2.347 40 D HA -0.069 4.582 4.640 0.019 0.000 0.213 40 D C -0.368 175.894 176.300 -0.064 0.000 0.985 40 D CA 0.533 54.523 54.000 -0.016 0.000 0.879 40 D CB 0.421 41.202 40.800 -0.032 0.000 0.919 40 D HN -0.130 8.196 8.370 -0.074 0.000 0.526 41 K N -3.379 116.921 120.400 -0.167 0.000 2.435 41 K HA 0.377 4.613 4.320 -0.139 0.000 0.251 41 K C -0.647 175.777 176.600 -0.293 0.000 0.954 41 K CA -1.738 54.379 56.287 -0.282 0.000 0.820 41 K CB 3.773 35.926 32.500 -0.577 0.000 1.292 41 K HN -0.823 7.269 8.250 -0.178 0.050 0.436 42 A N 1.558 124.268 122.820 -0.184 0.000 1.898 42 A HA -0.252 4.020 4.320 -0.081 0.000 0.216 42 A C 1.226 178.732 177.584 -0.129 0.000 1.181 42 A CA 3.229 55.200 52.037 -0.110 0.000 0.620 42 A CB -0.076 18.909 19.000 -0.025 0.000 0.819 42 A HN 0.140 8.221 8.150 -0.115 0.000 0.442 43 Y N -5.555 114.721 120.300 -0.040 0.000 2.483 43 Y HA -0.210 4.257 4.550 -0.138 0.000 0.291 43 Y C 1.284 177.194 175.900 0.016 0.000 1.143 43 Y CA 0.407 58.468 58.100 -0.066 0.000 1.289 43 Y CB -1.790 36.624 38.460 -0.076 0.000 0.983 43 Y HN 0.071 8.269 8.280 -0.138 0.000 0.556 44 V N -0.346 119.406 119.914 -0.271 0.000 2.591 44 V HA -0.256 3.960 4.120 0.160 0.000 0.249 44 V C 1.456 177.705 176.094 0.259 0.000 1.053 44 V CA 2.377 64.700 62.300 0.038 0.000 1.068 44 V CB -0.958 30.820 31.823 -0.075 0.000 0.689 44 V HN -0.598 7.166 8.190 -0.636 0.045 0.462 45 V N 0.514 120.532 119.914 0.173 0.000 2.488 45 V HA -0.318 3.802 4.120 0.000 0.000 0.246 45 V C 2.022 178.129 176.094 0.020 0.000 1.046 45 V CA 2.598 64.935 62.300 0.062 0.000 1.053 45 V CB -0.797 31.027 31.823 0.002 0.000 0.679 45 V HN -0.546 7.547 8.190 0.056 0.131 0.458 46 L N 0.021 121.250 121.223 0.011 0.000 2.083 46 L HA -0.308 4.028 4.340 -0.007 0.000 0.209 46 L C 1.764 178.696 176.870 0.103 0.000 1.083 46 L CA 3.482 58.332 54.840 0.017 0.000 0.752 46 L CB -0.545 41.471 42.059 -0.072 0.000 0.899 46 L HN 0.340 8.569 8.230 -0.002 0.000 0.433 47 G N -2.898 105.967 108.800 0.108 0.000 2.440 47 G HA2 -0.492 3.529 3.960 0.102 0.000 0.218 47 G HA3 -0.492 3.542 3.960 0.123 0.000 0.218 47 G C 0.699 175.632 174.900 0.055 0.000 1.154 47 G CA 2.434 47.596 45.100 0.104 0.000 0.767 47 G HN -0.390 7.884 8.290 0.119 0.087 0.552 48 Q N 2.388 122.200 119.800 0.019 0.000 2.084 48 Q HA -0.255 4.015 4.340 -0.116 0.000 0.202 48 Q C 1.854 177.801 176.000 -0.089 0.000 0.978 48 Q CA 2.546 58.266 55.803 -0.138 0.000 0.844 48 Q CB -0.602 27.849 28.738 -0.478 0.000 0.898 48 Q HN -0.718 7.485 8.270 0.055 0.100 0.426 49 F N 0.735 120.589 119.950 -0.160 0.000 2.171 49 F HA -0.397 4.053 4.527 -0.128 0.000 0.300 49 F C 1.307 177.049 175.800 -0.096 0.000 1.090 49 F CA 3.301 61.205 58.000 -0.160 0.000 1.293 49 F CB 0.034 38.875 39.000 -0.265 0.000 1.013 49 F HN -0.577 7.717 8.300 0.120 0.079 0.486 50 L N -2.445 118.745 121.223 -0.055 0.000 2.093 50 L HA -0.373 3.839 4.340 -0.213 0.000 0.208 50 L C 2.578 179.366 176.870 -0.137 0.000 1.085 50 L CA 3.160 57.933 54.840 -0.112 0.000 0.755 50 L CB -0.393 41.683 42.059 0.028 0.000 0.904 50 L HN -0.034 8.164 8.230 0.101 0.093 0.435 51 V N -0.060 119.797 119.914 -0.094 0.000 2.626 51 V HA -0.355 3.731 4.120 -0.056 0.000 0.252 51 V C 1.205 177.236 176.094 -0.105 0.000 1.067 51 V CA 3.867 66.121 62.300 -0.077 0.000 1.081 51 V CB 0.030 31.821 31.823 -0.053 0.000 0.686 51 V HN -0.019 8.046 8.190 -0.065 0.085 0.468 52 L N -3.971 117.157 121.223 -0.158 0.000 2.627 52 L HA 0.037 4.333 4.340 -0.072 0.000 0.232 52 L C -0.829 175.928 176.870 -0.187 0.000 1.150 52 L CA -0.587 54.175 54.840 -0.129 0.000 0.917 52 L CB -1.192 40.825 42.059 -0.069 0.000 1.104 52 L HN -0.363 7.620 8.230 -0.194 0.131 0.445 53 K N -2.715 117.544 120.400 -0.234 0.000 3.012 53 K HA -0.440 3.750 4.320 -0.217 0.000 0.259 53 K C -1.019 175.402 176.600 -0.299 0.000 0.989 53 K CA 1.012 57.168 56.287 -0.219 0.000 0.728 53 K CB -2.833 29.604 32.500 -0.105 0.000 1.260 53 K HN -0.475 7.455 8.250 -0.217 0.190 0.480 54 K N -9.297 110.716 120.400 -0.644 0.000 3.209 54 K HA -0.461 2.947 4.320 -1.520 0.000 0.289 54 K C -1.046 175.534 176.600 -0.034 0.000 1.191 54 K CA 1.173 57.063 56.287 -0.661 0.000 0.851 54 K CB -1.885 30.427 32.500 -0.315 0.000 1.242 54 K HN -0.399 7.315 8.250 -0.866 0.017 0.480 55 D N 0.891 121.280 120.400 -0.018 0.000 2.349 55 D HA -0.106 4.598 4.640 0.106 0.000 0.266 55 D C 0.455 176.910 176.300 0.258 0.000 1.293 55 D CA 0.993 55.059 54.000 0.111 0.000 0.926 55 D CB 0.059 40.901 40.800 0.069 0.000 1.090 55 D HN 0.032 8.153 8.370 -0.120 0.177 0.502 56 E N 5.506 125.864 120.200 0.264 0.000 2.077 56 E HA -0.412 4.226 4.350 0.480 0.000 0.193 56 E C 0.876 177.582 176.600 0.177 0.000 0.989 56 E CA 4.018 60.532 56.400 0.189 0.000 0.800 56 E CB 0.130 29.630 29.700 -0.332 0.000 0.746 56 E HN -0.012 8.470 8.360 0.203 0.000 0.452 57 D N -1.373 119.090 120.400 0.105 0.000 2.117 57 D HA -0.185 4.495 4.640 0.067 0.000 0.198 57 D C 2.338 178.717 176.300 0.132 0.000 0.982 57 D CA 3.087 57.140 54.000 0.088 0.000 0.828 57 D CB -1.082 39.748 40.800 0.049 0.000 0.967 57 D HN 0.463 8.881 8.370 0.079 0.000 0.464 58 L N -1.158 120.160 121.223 0.157 0.000 2.093 58 L HA -0.251 4.169 4.340 0.132 0.000 0.208 58 L C 2.113 179.136 176.870 0.256 0.000 1.085 58 L CA 2.734 57.674 54.840 0.167 0.000 0.755 58 L CB -0.146 41.992 42.059 0.131 0.000 0.904 58 L HN -0.636 7.683 8.230 0.148 0.000 0.435 59 F N 0.378 120.442 119.950 0.190 0.000 2.075 59 F HA -0.432 4.252 4.527 0.262 0.000 0.297 59 F C 1.332 177.328 175.800 0.328 0.000 1.113 59 F CA 3.915 62.086 58.000 0.286 0.000 1.218 59 F CB 0.129 39.358 39.000 0.382 0.000 0.984 59 F HN 0.248 8.811 8.300 0.438 0.000 0.472 60 R N -1.806 118.821 120.500 0.212 0.000 2.081 60 R HA -0.525 3.766 4.340 -0.081 0.000 0.235 60 R C 2.334 178.609 176.300 -0.041 0.000 1.131 60 R CA 4.167 60.286 56.100 0.032 0.000 0.960 60 R CB -0.353 30.010 30.300 0.105 0.000 0.856 60 R HN 0.181 8.687 8.270 0.394 0.000 0.436 61 E N -0.263 119.953 120.200 0.027 0.000 2.106 61 E HA -0.327 4.003 4.350 -0.034 0.000 0.192 61 E C 1.748 178.336 176.600 -0.019 0.000 0.984 61 E CA 3.027 59.428 56.400 0.002 0.000 0.806 61 E CB -0.049 29.675 29.700 0.040 0.000 0.750 61 E HN -0.368 8.041 8.360 0.081 0.000 0.458 62 W N 1.209 122.414 121.300 -0.158 0.000 2.355 62 W HA -0.352 4.241 4.660 -0.111 0.000 0.309 62 W C 1.771 178.129 176.519 -0.268 0.000 1.206 62 W CA 4.258 61.494 57.345 -0.181 0.000 1.284 62 W CB 0.003 29.363 29.460 -0.166 0.000 1.145 62 W HN 0.065 8.271 8.180 0.188 0.087 0.502 63 L N -0.490 120.467 121.223 -0.444 0.000 2.027 63 L HA -0.423 3.061 4.340 -1.427 0.000 0.206 63 L C 1.550 178.096 176.870 -0.541 0.000 1.074 63 L CA 3.351 57.731 54.840 -0.766 0.000 0.745 63 L CB -0.390 41.363 42.059 -0.509 0.000 0.898 63 L HN 0.138 8.242 8.230 -0.209 0.000 0.433 64 K N -0.637 119.564 120.400 -0.332 0.000 2.026 64 K HA -0.411 3.869 4.320 -0.213 -0.089 0.208 64 K C 2.307 178.760 176.600 -0.245 0.000 1.048 64 K CA 3.603 59.752 56.287 -0.230 0.000 0.929 64 K CB -0.319 32.097 32.500 -0.140 0.000 0.713 64 K HN -0.167 7.916 8.250 -0.278 0.000 0.439 65 D N -3.414 116.836 120.400 -0.250 0.000 2.219 65 D HA -0.168 4.377 4.640 -0.159 0.000 0.205 65 D C 1.399 177.521 176.300 -0.296 0.000 0.970 65 D CA 2.674 56.546 54.000 -0.214 0.000 0.851 65 D CB -0.045 40.663 40.800 -0.153 0.000 0.943 65 D HN -0.007 8.220 8.370 -0.238 0.000 0.488 66 T N -1.133 113.121 114.554 -0.499 0.000 2.896 66 T HA -0.040 4.068 4.350 -0.404 0.000 0.263 66 T C 1.098 175.565 174.700 -0.388 0.000 1.050 66 T CA 3.646 65.409 62.100 -0.560 0.000 1.140 66 T CB 0.661 68.852 68.868 -1.127 0.000 0.877 66 T HN -0.051 7.698 8.240 -0.614 0.123 0.457 67 C N -4.376 114.706 119.300 -0.364 0.000 3.484 67 C HA 0.437 4.781 4.460 -0.193 0.000 0.543 67 C C -0.029 174.855 174.990 -0.176 0.000 1.395 67 C CA -1.340 57.535 59.018 -0.238 0.000 2.412 67 C CB 3.283 30.878 27.740 -0.243 0.000 3.532 67 C HN 0.208 8.187 8.230 -0.418 0.000 0.584 68 G N 0.436 109.125 108.800 -0.185 0.000 2.143 68 G HA2 -0.346 3.614 3.960 -0.125 0.000 0.175 68 G HA3 -0.346 3.550 3.960 -0.107 0.000 0.175 68 G C -0.825 174.007 174.900 -0.113 0.000 1.004 68 G CA -0.257 44.766 45.100 -0.129 0.000 0.671 68 G HN -0.391 7.671 8.290 -0.237 0.086 0.512 69 A N -0.289 122.450 122.820 -0.135 0.000 2.547 69 A HA -0.241 4.030 4.320 -0.081 0.000 0.233 69 A C -0.377 177.163 177.584 -0.073 0.000 1.067 69 A CA 0.618 52.595 52.037 -0.099 0.000 0.763 69 A CB 0.608 19.542 19.000 -0.110 0.000 1.007 69 A HN -0.542 7.500 8.150 -0.181 0.000 0.506 70 N N 0.681 119.352 118.700 -0.048 0.000 2.447 70 N HA 0.047 4.763 4.740 -0.040 0.000 0.271 70 N C 1.286 176.783 175.510 -0.022 0.000 1.226 70 N CA -0.921 52.108 53.050 -0.035 0.000 0.980 70 N CB 1.196 39.667 38.487 -0.026 0.000 1.206 70 N HN -0.343 8.174 8.380 -0.042 -0.163 0.558 71 A N 0.777 123.587 122.820 -0.016 0.000 1.972 71 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 71 A C 1.937 179.526 177.584 0.007 0.000 1.169 71 A CA 3.258 55.292 52.037 -0.005 0.000 0.635 71 A CB -0.130 18.865 19.000 -0.008 0.000 0.810 71 A HN 0.514 8.652 8.150 -0.019 0.000 0.446 72 K N -2.506 117.896 120.400 0.002 0.000 2.025 72 K HA -0.318 4.007 4.320 0.009 0.000 0.207 72 K C 2.222 178.834 176.600 0.020 0.000 1.049 72 K CA 3.064 59.356 56.287 0.008 0.000 0.933 72 K CB -0.443 32.057 32.500 -0.000 0.000 0.714 72 K HN 0.116 8.345 8.250 -0.005 0.018 0.438 73 Q N -2.530 117.279 119.800 0.015 0.000 2.224 73 Q HA -0.213 4.141 4.340 0.023 0.000 0.203 73 Q C 2.363 178.402 176.000 0.064 0.000 0.970 73 Q CA 3.128 58.945 55.803 0.024 0.000 0.865 73 Q CB 0.053 28.791 28.738 0.000 0.000 0.922 73 Q HN 0.184 8.456 8.270 0.003 0.000 0.445 74 S N 0.735 116.479 115.700 0.073 0.000 2.383 74 S HA -0.345 4.245 4.470 0.201 0.000 0.227 74 S C 1.672 176.413 174.600 0.234 0.000 1.026 74 S CA 3.764 62.061 58.200 0.161 0.000 0.981 74 S CB -0.380 62.884 63.200 0.107 0.000 0.818 74 S HN -0.283 8.034 8.310 0.041 0.018 0.472 75 R N 1.100 121.685 120.500 0.142 0.000 2.096 75 R HA -0.345 4.094 4.340 0.165 0.000 0.235 75 R C 1.986 178.382 176.300 0.161 0.000 1.127 75 R CA 3.791 59.975 56.100 0.140 0.000 0.968 75 R CB -0.215 30.122 30.300 0.063 0.000 0.861 75 R HN -0.778 7.545 8.270 0.090 0.000 0.440 76 D N -0.395 120.069 120.400 0.106 0.000 2.144 76 D HA -0.138 4.526 4.640 0.039 0.000 0.200 76 D C 2.228 178.583 176.300 0.093 0.000 0.978 76 D CA 3.157 57.199 54.000 0.070 0.000 0.833 76 D CB -0.500 40.321 40.800 0.034 0.000 0.961 76 D HN -0.598 7.824 8.370 0.087 0.000 0.470 77 C N -0.234 119.144 119.300 0.131 0.000 2.446 77 C HA -0.228 4.320 4.460 -0.023 -0.101 0.277 77 C C 1.616 176.591 174.990 -0.025 0.000 1.275 77 C CA 4.940 64.011 59.018 0.089 0.000 1.727 77 C CB 0.165 28.076 27.740 0.285 0.000 2.010 77 C HN -0.658 7.672 8.230 0.167 0.000 0.486 78 F N 1.661 121.594 119.950 -0.029 0.000 2.031 78 F HA -0.419 3.774 4.527 -0.558 0.000 0.295 78 F C 1.555 177.246 175.800 -0.180 0.000 1.133 78 F CA 4.595 62.474 58.000 -0.202 0.000 1.188 78 F CB -0.021 38.998 39.000 0.032 0.000 0.974 78 F HN 0.300 8.836 8.300 0.394 0.000 0.473 79 G N -3.063 105.844 108.800 0.180 0.000 2.432 79 G HA2 -0.458 3.527 3.960 0.041 0.000 0.219 79 G HA3 -0.458 3.624 3.960 0.203 0.000 0.219 79 G C 0.718 175.647 174.900 0.048 0.000 1.135 79 G CA 2.172 47.335 45.100 0.106 0.000 0.767 79 G HN -0.114 8.409 8.290 0.389 0.000 0.550 80 C N 2.100 121.429 119.300 0.048 0.000 2.476 80 C HA -0.396 4.182 4.460 0.195 0.000 0.278 80 C C 1.458 176.361 174.990 -0.144 0.000 1.274 80 C CA 3.791 62.835 59.018 0.044 0.000 1.713 80 C CB 0.061 27.795 27.740 -0.010 0.000 2.039 80 C HN -0.321 7.829 8.230 0.033 0.099 0.484 81 L N -0.695 120.287 121.223 -0.401 0.000 2.109 81 L HA -0.435 3.733 4.340 -0.287 0.000 0.207 81 L C 1.932 178.472 176.870 -0.550 0.000 1.086 81 L CA 2.991 57.493 54.840 -0.564 0.000 0.760 81 L CB -0.483 40.914 42.059 -1.102 0.000 0.910 81 L HN 0.426 8.271 8.230 -0.451 0.114 0.437 82 R N -0.680 119.375 120.500 -0.742 0.000 2.081 82 R HA -0.438 3.714 4.340 -0.314 0.000 0.235 82 R C 1.983 178.226 176.300 -0.096 0.000 1.131 82 R CA 3.715 59.551 56.100 -0.440 0.000 0.960 82 R CB -0.071 29.866 30.300 -0.606 0.000 0.856 82 R HN 0.457 8.096 8.270 -0.874 0.107 0.436 83 E N -0.667 119.511 120.200 -0.037 0.000 2.107 83 E HA -0.280 4.251 4.350 0.024 -0.168 0.191 83 E C 1.964 178.632 176.600 0.113 0.000 0.982 83 E CA 2.366 58.794 56.400 0.047 0.000 0.809 83 E CB -0.242 29.503 29.700 0.075 0.000 0.756 83 E HN -0.229 7.980 8.360 -0.079 0.103 0.459 84 W N 1.250 122.583 121.300 0.055 0.000 2.358 84 W HA -0.348 4.485 4.660 0.289 0.000 0.303 84 W C 1.309 177.967 176.519 0.232 0.000 1.208 84 W CA 4.732 62.215 57.345 0.230 0.000 1.274 84 W CB 0.005 29.660 29.460 0.326 0.000 1.138 84 W HN -0.447 7.917 8.180 0.306 0.000 0.515 85 C N -1.791 117.757 119.300 0.413 0.000 2.429 85 C HA -0.623 4.036 4.460 0.332 0.000 0.277 85 C C 2.106 177.101 174.990 0.009 0.000 1.262 85 C CA 5.739 64.916 59.018 0.266 0.000 1.733 85 C CB -0.362 27.569 27.740 0.318 0.000 2.010 85 C HN -0.080 8.396 8.230 0.409 0.000 0.483 86 D N 0.644 121.037 120.400 -0.012 0.000 2.182 86 D HA -0.258 4.354 4.640 -0.047 0.000 0.201 86 D C 0.882 177.060 176.300 -0.203 0.000 0.986 86 D CA 3.268 57.223 54.000 -0.075 0.000 0.847 86 D CB -0.703 40.068 40.800 -0.048 0.000 0.942 86 D HN -0.296 8.007 8.370 0.037 0.090 0.467 87 A N -2.793 119.819 122.820 -0.347 0.000 1.997 87 A HA -0.026 4.000 4.320 -0.489 0.000 0.212 87 A C 0.858 177.877 177.584 -0.941 0.000 1.178 87 A CA 1.734 53.383 52.037 -0.647 0.000 0.698 87 A CB 0.848 19.354 19.000 -0.823 0.000 0.842 87 A HN -0.621 7.225 8.150 -0.287 0.132 0.458 88 F N -4.084 115.417 119.950 -0.749 0.000 2.678 88 F HA 0.239 4.426 4.527 -0.567 0.000 0.305 88 F C -0.257 175.287 175.800 -0.427 0.000 1.090 88 F CA 0.259 57.763 58.000 -0.826 0.000 1.272 88 F CB 2.107 39.924 39.000 -1.971 0.000 1.060 88 F HN 0.225 7.926 8.300 -0.696 0.181 0.576 89 L N 0.000 121.149 121.223 -0.123 0.000 2.949 89 L HA 0.000 4.355 4.340 0.025 0.000 0.249 89 L CA 0.000 54.851 54.840 0.019 0.000 0.813 89 L CB 0.000 42.154 42.059 0.158 0.000 0.961 89 L HN 0.000 8.015 8.230 -0.185 0.104 0.502