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 2pmz_1_H DATA FIRST_RESID 9 DATA SEQUENCE IDPRIHYLVP KHEVLNIDEA YKILKELGIR PEQLPWIRAS DPVARSINAK DATA SEQUENCE PGDIIRIIRK SQLYGEVVSY RYVI 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 9 I HA 0.000 nan 4.170 nan 0.000 0.000 9 I C 0.000 176.138 176.117 0.035 0.000 0.000 9 I CA 0.000 61.320 61.300 0.033 0.000 0.000 9 I CB 0.000 38.026 38.000 0.044 0.000 0.000 10 D N 5.326 125.727 120.400 0.002 0.000 4.028 10 D HA -0.147 4.493 4.640 -0.000 0.000 0.233 10 D C -1.929 174.338 176.300 -0.054 0.000 1.080 10 D CA 0.303 54.280 54.000 -0.038 0.000 1.181 10 D CB 0.772 41.533 40.800 -0.065 0.000 0.815 10 D HN 0.247 8.617 8.370 -0.000 0.000 0.401 11 P HA -0.102 4.318 4.420 -0.000 0.000 0.212 11 P C 0.062 177.312 177.300 -0.083 0.000 1.180 11 P CA 0.713 63.795 63.100 -0.030 0.000 0.902 11 P CB 0.063 31.745 31.700 -0.031 0.000 0.778 12 R N 1.000 121.425 120.500 -0.125 0.000 2.507 12 R HA 0.136 4.476 4.340 -0.000 0.000 0.341 12 R C 0.443 176.645 176.300 -0.164 0.000 0.960 12 R CA 0.417 56.428 56.100 -0.149 0.000 1.032 12 R CB -0.939 29.249 30.300 -0.188 0.000 0.933 12 R HN 0.317 8.587 8.270 -0.000 0.000 0.418 13 I N 0.112 120.588 120.570 -0.158 0.000 3.794 13 I HA -0.120 4.050 4.170 -0.000 0.000 0.243 13 I C -0.983 175.063 176.117 -0.118 0.000 1.026 13 I CA 0.216 61.387 61.300 -0.215 0.000 1.464 13 I CB -0.211 37.515 38.000 -0.457 0.000 2.304 13 I HN 0.603 8.813 8.210 -0.000 0.000 0.468 14 H N 2.919 122.020 119.070 0.051 0.000 3.513 14 H HA 0.320 4.876 4.556 0.000 0.000 0.253 14 H C 0.386 175.825 175.328 0.185 0.000 1.514 14 H CA 1.035 57.143 56.048 0.100 0.000 1.565 14 H CB -0.984 28.820 29.762 0.069 0.000 1.776 14 H HN 0.480 8.760 8.280 -0.000 0.000 0.562 15 Y N 0.431 120.796 120.300 0.110 0.000 2.820 15 Y HA -0.449 4.101 4.550 0.000 0.000 0.471 15 Y C 1.399 177.329 175.900 0.050 0.000 1.152 15 Y CA 1.791 59.931 58.100 0.067 0.000 2.705 15 Y CB -1.367 37.130 38.460 0.061 0.000 1.167 15 Y HN 0.407 8.687 8.280 -0.000 0.000 0.617 16 L N 0.403 121.707 121.223 0.135 0.000 2.633 16 L HA 0.135 4.475 4.340 -0.000 0.000 0.235 16 L C 0.733 177.626 176.870 0.038 0.000 1.163 16 L CA 1.251 56.116 54.840 0.042 0.000 0.859 16 L CB -0.610 41.520 42.059 0.120 0.000 0.973 16 L HN 0.244 8.474 8.230 -0.000 0.000 0.451 17 V N 2.951 122.892 119.914 0.045 0.000 2.304 17 V HA 0.407 4.527 4.120 -0.000 0.000 0.269 17 V C -1.783 174.338 176.094 0.044 0.000 1.036 17 V CA -1.926 60.410 62.300 0.059 0.000 0.840 17 V CB 0.938 32.788 31.823 0.046 0.000 1.036 17 V HN 0.072 8.262 8.190 -0.000 0.000 0.466 18 P HA 0.151 4.571 4.420 -0.000 0.000 0.270 18 P C -0.927 176.458 177.300 0.143 0.000 1.223 18 P CA -0.265 62.877 63.100 0.069 0.000 0.785 18 P CB 0.719 32.451 31.700 0.054 0.000 0.923 19 K N 1.680 122.135 120.400 0.091 0.000 2.316 19 K HA 0.199 4.519 4.320 -0.000 0.000 0.289 19 K C 0.752 177.469 176.600 0.194 0.000 1.070 19 K CA -0.234 56.104 56.287 0.085 0.000 0.928 19 K CB 0.182 32.693 32.500 0.018 0.000 1.039 19 K HN 0.545 8.795 8.250 -0.000 0.000 0.480 20 H N 1.845 120.909 119.070 -0.010 0.000 2.469 20 H HA 0.357 4.913 4.556 -0.000 0.000 0.289 20 H C -0.339 174.993 175.328 0.007 0.000 1.595 20 H CA -0.975 55.072 56.048 -0.002 0.000 1.536 20 H CB 0.860 30.628 29.762 0.011 0.000 1.726 20 H HN 0.489 8.769 8.280 -0.000 0.000 0.794 21 E N -0.107 120.210 120.200 0.195 0.000 2.419 21 E HA 0.150 4.500 4.350 -0.000 0.000 0.285 21 E C -1.724 174.947 176.600 0.119 0.000 1.079 21 E CA -0.429 56.040 56.400 0.116 0.000 0.864 21 E CB 2.511 32.264 29.700 0.088 0.000 1.216 21 E HN 0.172 8.532 8.360 -0.000 0.000 0.428 22 V N 2.952 122.922 119.914 0.094 0.000 2.432 22 V HA 0.277 4.397 4.120 -0.000 0.000 0.275 22 V C 0.213 176.362 176.094 0.091 0.000 1.043 22 V CA -0.570 61.785 62.300 0.093 0.000 0.925 22 V CB 0.582 32.446 31.823 0.069 0.000 0.985 22 V HN 0.515 8.705 8.190 -0.000 0.000 0.466 23 L N 4.350 125.638 121.223 0.108 0.000 2.418 23 L HA 0.236 4.576 4.340 -0.000 0.000 0.274 23 L C 0.501 177.418 176.870 0.079 0.000 1.135 23 L CA 0.020 54.921 54.840 0.102 0.000 0.870 23 L CB 0.130 42.258 42.059 0.115 0.000 1.154 23 L HN 0.608 8.838 8.230 -0.000 0.000 0.462 24 N N 3.432 122.169 118.700 0.061 0.000 2.482 24 N HA 0.166 4.906 4.740 -0.000 0.000 0.242 24 N C 1.054 176.586 175.510 0.037 0.000 1.100 24 N CA -0.238 52.837 53.050 0.042 0.000 0.946 24 N CB 0.395 38.901 38.487 0.031 0.000 1.227 24 N HN 0.446 8.826 8.380 -0.000 0.000 0.508 25 I N 0.676 121.266 120.570 0.034 0.000 3.038 25 I HA -0.522 3.648 4.170 -0.000 0.000 0.218 25 I C 1.919 178.049 176.117 0.022 0.000 0.794 25 I CA 1.728 63.037 61.300 0.014 0.000 1.207 25 I CB -0.468 37.502 38.000 -0.049 0.000 0.952 25 I HN 0.593 8.803 8.210 -0.000 0.000 0.364 26 D N -0.088 120.320 120.400 0.013 0.000 2.117 26 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 26 D C 2.152 178.466 176.300 0.024 0.000 0.987 26 D CA 1.773 55.781 54.000 0.013 0.000 0.829 26 D CB -0.031 40.773 40.800 0.007 0.000 0.961 26 D HN 0.760 9.130 8.370 -0.000 0.000 0.460 27 E N 0.907 121.124 120.200 0.029 0.000 2.060 27 E HA 0.007 4.357 4.350 -0.000 0.000 0.189 27 E C 2.151 178.760 176.600 0.015 0.000 0.974 27 E CA 0.650 57.064 56.400 0.023 0.000 0.808 27 E CB -0.268 29.453 29.700 0.035 0.000 0.768 27 E HN 0.051 8.411 8.360 -0.000 0.000 0.453 28 A N 1.954 124.801 122.820 0.045 0.000 2.106 28 A HA -0.247 4.073 4.320 -0.000 0.000 0.207 28 A C 1.900 179.513 177.584 0.048 0.000 1.226 28 A CA 1.840 53.911 52.037 0.056 0.000 0.783 28 A CB -1.623 17.473 19.000 0.161 0.000 0.826 28 A HN 0.423 8.573 8.150 -0.000 0.000 0.507 29 Y N 0.592 120.849 120.300 -0.071 0.000 2.736 29 Y HA -0.086 4.464 4.550 -0.000 0.000 0.298 29 Y C 2.186 178.037 175.900 -0.082 0.000 1.156 29 Y CA 1.457 59.511 58.100 -0.078 0.000 1.384 29 Y CB -0.223 38.206 38.460 -0.051 0.000 0.976 29 Y HN 0.429 8.709 8.280 -0.000 0.000 0.556 30 K N -0.510 119.911 120.400 0.036 0.000 2.284 30 K HA -0.023 4.297 4.320 -0.000 0.000 0.198 30 K C 1.707 178.268 176.600 -0.065 0.000 1.048 30 K CA 0.393 56.677 56.287 -0.006 0.000 0.987 30 K CB 0.132 32.632 32.500 0.000 0.000 0.800 30 K HN 0.203 8.453 8.250 -0.000 0.000 0.486 31 I N 1.791 122.282 120.570 -0.131 0.000 2.353 31 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 31 I C 2.130 178.116 176.117 -0.218 0.000 1.119 31 I CA 1.003 62.175 61.300 -0.213 0.000 1.417 31 I CB -0.692 37.045 38.000 -0.438 0.000 1.078 31 I HN 0.168 8.378 8.210 -0.000 0.000 0.421 32 L N 0.596 121.676 121.223 -0.238 0.000 2.043 32 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 32 L C 2.529 179.306 176.870 -0.156 0.000 1.075 32 L CA 1.584 56.279 54.840 -0.243 0.000 0.752 32 L CB -0.621 41.241 42.059 -0.327 0.000 0.891 32 L HN 0.180 8.410 8.230 -0.000 0.000 0.432 33 K N -0.025 120.311 120.400 -0.107 0.000 2.015 33 K HA -0.296 4.024 4.320 -0.000 0.000 0.216 33 K C 1.964 178.526 176.600 -0.063 0.000 1.052 33 K CA 2.196 58.443 56.287 -0.067 0.000 0.937 33 K CB -0.284 32.193 32.500 -0.039 0.000 0.719 33 K HN 0.283 8.533 8.250 -0.000 0.000 0.446 34 E N 0.589 120.752 120.200 -0.062 0.000 2.502 34 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 34 E C 0.940 177.508 176.600 -0.053 0.000 1.062 34 E CA 0.049 56.420 56.400 -0.048 0.000 0.867 34 E CB 0.218 29.897 29.700 -0.034 0.000 0.888 34 E HN 0.218 8.578 8.360 -0.000 0.000 0.510 35 L N -0.278 120.899 121.223 -0.078 0.000 2.769 35 L HA 0.293 4.633 4.340 -0.000 0.000 0.240 35 L C 1.054 177.877 176.870 -0.079 0.000 1.163 35 L CA 0.115 54.910 54.840 -0.075 0.000 0.962 35 L CB 0.391 42.392 42.059 -0.097 0.000 1.258 35 L HN 0.301 8.531 8.230 -0.000 0.000 0.513 36 G N 2.243 110.998 108.800 -0.075 0.000 2.449 36 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.304 36 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.304 36 G C 0.031 174.877 174.900 -0.090 0.000 0.962 36 G CA 1.218 46.276 45.100 -0.071 0.000 0.943 36 G HN 0.463 8.753 8.290 -0.000 0.000 0.514 37 I N -4.722 115.773 120.570 -0.125 0.000 3.042 37 I HA 0.993 5.163 4.170 -0.000 0.000 0.310 37 I C -0.269 175.715 176.117 -0.222 0.000 1.117 37 I CA -2.741 58.464 61.300 -0.158 0.000 1.003 37 I CB 1.519 39.421 38.000 -0.164 0.000 1.228 37 I HN -0.077 8.133 8.210 -0.000 0.000 0.443 38 R N 1.890 122.232 120.500 -0.263 0.000 2.828 38 R HA 0.648 4.988 4.340 -0.000 0.000 0.264 38 R C -2.041 173.955 176.300 -0.506 0.000 1.022 38 R CA -2.112 53.781 56.100 -0.345 0.000 1.021 38 R CB 0.726 30.867 30.300 -0.265 0.000 1.163 38 R HN 0.369 8.639 8.270 -0.000 0.000 0.494 39 P HA -0.178 4.242 4.420 -0.000 0.000 0.218 39 P C -0.027 176.405 177.300 -1.447 0.000 1.146 39 P CA 1.326 63.856 63.100 -0.950 0.000 0.813 39 P CB 0.278 31.526 31.700 -0.754 0.000 0.778 40 E N 0.150 119.758 120.200 -0.987 0.000 2.033 40 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 40 E C 1.018 176.970 176.600 -1.080 0.000 1.011 40 E CA 0.887 56.743 56.400 -0.907 0.000 0.815 40 E CB -0.531 28.936 29.700 -0.389 0.000 0.755 40 E HN 0.506 8.866 8.360 -0.000 0.000 0.451 41 Q N 1.317 120.738 119.800 -0.631 0.000 2.456 41 Q HA 0.449 4.789 4.340 -0.000 0.000 0.234 41 Q C -0.926 174.873 176.000 -0.336 0.000 1.061 41 Q CA -0.591 54.977 55.803 -0.392 0.000 0.896 41 Q CB 0.275 28.908 28.738 -0.175 0.000 1.233 41 Q HN 0.072 8.342 8.270 -0.000 0.000 0.506 42 L N -0.648 120.394 121.223 -0.300 0.000 2.940 42 L HA 0.503 4.843 4.340 -0.000 0.000 0.270 42 L C -2.519 174.381 176.870 0.051 0.000 1.030 42 L CA -2.132 52.625 54.840 -0.138 0.000 0.928 42 L CB -0.306 41.620 42.059 -0.220 0.000 1.506 42 L HN 0.082 8.312 8.230 -0.000 0.000 0.405 43 P HA -0.215 4.205 4.420 -0.000 0.000 0.222 43 P C -0.473 177.045 177.300 0.363 0.000 1.157 43 P CA 2.416 65.625 63.100 0.181 0.000 0.905 43 P CB -0.002 31.765 31.700 0.111 0.000 0.792 44 W N -2.490 118.857 121.300 0.078 0.000 3.078 44 W HA -0.130 4.530 4.660 0.000 0.000 0.455 44 W C -0.716 175.863 176.519 0.100 0.000 1.789 44 W CA -0.417 57.009 57.345 0.134 0.000 0.459 44 W CB -1.254 28.271 29.460 0.108 0.000 2.859 44 W HN -0.088 8.092 8.180 -0.000 0.000 0.416 45 I N 4.030 124.898 120.570 0.496 0.000 2.752 45 I HA 0.407 4.577 4.170 -0.000 0.000 0.295 45 I C -0.116 176.132 176.117 0.219 0.000 1.219 45 I CA -1.022 60.434 61.300 0.259 0.000 1.030 45 I CB 1.529 39.633 38.000 0.173 0.000 1.259 45 I HN 0.271 8.481 8.210 -0.000 0.000 0.423 46 R N 4.353 124.930 120.500 0.128 0.000 2.340 46 R HA 0.450 4.790 4.340 -0.000 0.000 0.300 46 R C 0.621 176.962 176.300 0.068 0.000 1.069 46 R CA 0.610 56.759 56.100 0.082 0.000 0.984 46 R CB 1.619 31.944 30.300 0.041 0.000 1.003 46 R HN 0.885 9.155 8.270 -0.000 0.000 0.459 47 A N 2.804 125.653 122.820 0.047 0.000 1.877 47 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 47 A C 1.692 179.296 177.584 0.032 0.000 1.186 47 A CA 1.717 53.773 52.037 0.032 0.000 0.620 47 A CB -0.259 18.748 19.000 0.011 0.000 0.822 47 A HN 0.745 8.895 8.150 -0.000 0.000 0.443 48 S N 0.557 116.273 115.700 0.027 0.000 2.626 48 S HA -0.051 4.419 4.470 -0.000 0.000 0.245 48 S C 0.398 175.016 174.600 0.029 0.000 0.973 48 S CA 0.427 58.641 58.200 0.023 0.000 0.959 48 S CB -0.706 62.504 63.200 0.017 0.000 0.762 48 S HN 0.609 8.919 8.310 -0.000 0.000 0.539 49 D N 1.882 122.307 120.400 0.042 0.000 2.378 49 D HA 0.060 4.700 4.640 -0.000 0.000 0.238 49 D C -1.101 175.223 176.300 0.040 0.000 1.180 49 D CA -1.601 52.429 54.000 0.051 0.000 0.895 49 D CB 0.727 41.575 40.800 0.080 0.000 1.192 49 D HN 0.038 8.408 8.370 -0.000 0.000 0.438 50 P HA -0.047 4.372 4.420 -0.000 0.000 0.231 50 P C 0.854 178.160 177.300 0.010 0.000 1.168 50 P CA 0.486 63.600 63.100 0.024 0.000 0.779 50 P CB 0.497 32.214 31.700 0.028 0.000 0.844 51 V N -0.198 119.724 119.914 0.014 0.000 2.949 51 V HA 0.109 4.229 4.120 -0.000 0.000 0.245 51 V C 2.688 178.778 176.094 -0.007 0.000 1.086 51 V CA 1.463 63.742 62.300 -0.036 0.000 1.097 51 V CB -0.993 30.769 31.823 -0.102 0.000 0.762 51 V HN 0.056 8.246 8.190 -0.000 0.000 0.470 52 A N 0.634 123.483 122.820 0.048 0.000 1.903 52 A HA -0.079 4.241 4.320 -0.000 0.000 0.213 52 A C 2.288 179.891 177.584 0.031 0.000 1.185 52 A CA 1.173 53.245 52.037 0.059 0.000 0.628 52 A CB -0.470 18.578 19.000 0.080 0.000 0.830 52 A HN 0.395 8.545 8.150 -0.000 0.000 0.446 53 R N -0.210 120.305 120.500 0.026 0.000 2.355 53 R HA -0.067 4.273 4.340 -0.000 0.000 0.219 53 R C 1.719 178.024 176.300 0.009 0.000 1.107 53 R CA 1.333 57.443 56.100 0.017 0.000 1.021 53 R CB -0.174 30.136 30.300 0.016 0.000 0.852 53 R HN 0.499 8.769 8.270 -0.000 0.000 0.475 54 S N 0.472 116.174 115.700 0.003 0.000 2.582 54 S HA 0.045 4.515 4.470 -0.000 0.000 0.159 54 S C 0.538 175.134 174.600 -0.007 0.000 0.918 54 S CA -0.274 57.921 58.200 -0.010 0.000 1.287 54 S CB -0.058 63.124 63.200 -0.030 0.000 0.667 54 S HN 0.252 8.562 8.310 -0.000 0.000 0.462 55 I N 4.260 124.821 120.570 -0.014 0.000 2.992 55 I HA 0.021 4.191 4.170 -0.000 0.000 0.309 55 I C -0.314 175.811 176.117 0.013 0.000 1.170 55 I CA -0.047 61.250 61.300 -0.004 0.000 1.862 55 I CB -1.652 36.343 38.000 -0.008 0.000 1.579 55 I HN 0.289 8.499 8.210 -0.000 0.000 0.885 56 N N 6.098 124.804 118.700 0.010 0.000 2.998 56 N HA -0.215 4.525 4.740 -0.000 0.000 0.310 56 N C -0.204 175.319 175.510 0.022 0.000 1.111 56 N CA 0.982 54.040 53.050 0.013 0.000 0.815 56 N CB -0.059 38.434 38.487 0.010 0.000 0.986 56 N HN 0.671 9.051 8.380 -0.000 0.000 0.616 57 A N 3.224 126.059 122.820 0.026 0.000 2.271 57 A HA 0.345 4.665 4.320 -0.000 0.000 0.317 57 A C 0.361 177.956 177.584 0.018 0.000 1.245 57 A CA -0.651 51.406 52.037 0.033 0.000 0.857 57 A CB 1.103 20.133 19.000 0.050 0.000 1.175 57 A HN 0.365 8.515 8.150 -0.000 0.000 0.512 58 K N 2.884 123.293 120.400 0.016 0.000 2.183 58 K HA 0.362 4.682 4.320 -0.000 0.000 0.274 58 K C -2.674 173.911 176.600 -0.026 0.000 1.009 58 K CA -1.737 54.550 56.287 -0.001 0.000 0.888 58 K CB 1.318 33.821 32.500 0.006 0.000 1.078 58 K HN 0.338 8.588 8.250 -0.000 0.000 0.459 59 P HA -0.001 4.419 4.420 -0.000 0.000 0.263 59 P C 0.295 177.507 177.300 -0.148 0.000 1.276 59 P CA 0.651 63.663 63.100 -0.146 0.000 0.986 59 P CB 0.278 31.912 31.700 -0.110 0.000 1.105 60 G N 2.652 111.357 108.800 -0.157 0.000 3.211 60 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.202 60 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.202 60 G C -0.175 174.858 174.900 0.222 0.000 1.035 60 G CA -0.463 44.676 45.100 0.066 0.000 0.846 60 G HN 0.406 8.696 8.290 -0.000 0.000 0.464 61 D N 3.666 124.141 120.400 0.125 0.000 2.522 61 D HA 0.292 4.932 4.640 -0.000 0.000 0.218 61 D C 1.505 177.891 176.300 0.144 0.000 1.149 61 D CA -0.280 53.810 54.000 0.150 0.000 0.981 61 D CB 0.452 41.303 40.800 0.085 0.000 1.041 61 D HN 0.596 8.966 8.370 -0.000 0.000 0.518 62 I N -0.498 120.183 120.570 0.186 0.000 3.017 62 I HA -0.079 4.090 4.170 -0.000 0.000 0.310 62 I C 0.147 176.360 176.117 0.160 0.000 1.220 62 I CA 0.186 61.588 61.300 0.170 0.000 1.450 62 I CB -0.218 37.847 38.000 0.109 0.000 1.317 62 I HN -0.028 8.182 8.210 -0.000 0.000 0.570 63 I N 6.115 126.783 120.570 0.163 0.000 2.532 63 I HA 0.324 4.494 4.170 -0.000 0.000 0.292 63 I C 1.010 177.249 176.117 0.203 0.000 1.014 63 I CA -0.081 61.311 61.300 0.153 0.000 1.340 63 I CB 0.411 38.477 38.000 0.111 0.000 1.422 63 I HN 0.573 8.783 8.210 -0.000 0.000 0.528 64 R N 6.128 126.735 120.500 0.179 0.000 2.471 64 R HA 0.376 4.716 4.340 -0.000 0.000 0.292 64 R C -1.170 175.095 176.300 -0.058 0.000 1.192 64 R CA -0.713 55.477 56.100 0.149 0.000 1.257 64 R CB -0.106 30.352 30.300 0.264 0.000 1.130 64 R HN 0.433 8.703 8.270 -0.000 0.000 0.558 65 I N 4.208 124.652 120.570 -0.211 0.000 2.696 65 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 65 I C 0.806 176.812 176.117 -0.185 0.000 1.129 65 I CA 0.141 61.315 61.300 -0.211 0.000 1.410 65 I CB 0.723 38.532 38.000 -0.318 0.000 1.399 65 I HN 0.446 8.656 8.210 -0.000 0.000 0.579 66 I N 5.915 126.437 120.570 -0.080 0.000 2.796 66 I HA 0.241 4.411 4.170 -0.000 0.000 0.279 66 I C -0.021 176.081 176.117 -0.026 0.000 1.289 66 I CA -0.692 60.573 61.300 -0.058 0.000 1.021 66 I CB 0.108 38.093 38.000 -0.026 0.000 1.414 66 I HN 0.650 8.860 8.210 -0.000 0.000 0.562 67 R N 3.307 123.783 120.500 -0.039 0.000 2.637 67 R HA 0.527 4.867 4.340 -0.000 0.000 0.269 67 R C -0.536 175.756 176.300 -0.013 0.000 1.089 67 R CA -0.720 55.368 56.100 -0.019 0.000 1.177 67 R CB 1.132 31.415 30.300 -0.028 0.000 1.091 67 R HN 0.219 8.489 8.270 -0.000 0.000 0.540 68 K N 0.473 120.864 120.400 -0.014 0.000 2.090 68 K HA 0.261 4.581 4.320 -0.000 0.000 0.250 68 K C -0.438 176.165 176.600 0.005 0.000 1.004 68 K CA -0.606 55.676 56.287 -0.007 0.000 0.919 68 K CB 1.642 34.129 32.500 -0.023 0.000 1.045 68 K HN 0.541 8.791 8.250 -0.000 0.000 0.471 69 S N 0.185 115.901 115.700 0.026 0.000 2.570 69 S HA 0.169 4.639 4.470 -0.000 0.000 0.286 69 S C -0.251 174.372 174.600 0.038 0.000 1.099 69 S CA -0.626 57.598 58.200 0.041 0.000 0.913 69 S CB 1.504 64.760 63.200 0.093 0.000 1.085 69 S HN 0.603 8.913 8.310 -0.000 0.000 0.480 70 Q N 2.419 122.236 119.800 0.029 0.000 2.282 70 Q HA 0.376 4.716 4.340 -0.000 0.000 0.206 70 Q C 0.917 176.940 176.000 0.038 0.000 0.878 70 Q CA 0.232 56.050 55.803 0.025 0.000 0.944 70 Q CB 0.283 29.029 28.738 0.013 0.000 1.100 70 Q HN 0.624 8.894 8.270 -0.000 0.000 0.509 71 L N -1.851 119.405 121.223 0.055 0.000 2.537 71 L HA 0.178 4.518 4.340 -0.000 0.000 0.224 71 L C 1.379 178.344 176.870 0.159 0.000 1.065 71 L CA 0.469 55.347 54.840 0.064 0.000 0.860 71 L CB 0.239 42.304 42.059 0.011 0.000 1.086 71 L HN 0.208 8.438 8.230 -0.000 0.000 0.482 72 Y N -0.639 119.654 120.300 -0.012 0.000 2.569 72 Y HA 0.286 4.836 4.550 0.000 0.000 0.278 72 Y C 1.741 177.634 175.900 -0.011 0.000 1.130 72 Y CA 0.378 58.472 58.100 -0.011 0.000 1.280 72 Y CB 1.432 39.884 38.460 -0.014 0.000 1.379 72 Y HN 0.078 8.358 8.280 -0.000 0.000 0.508 73 G N 0.176 109.040 108.800 0.106 0.000 2.935 73 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.213 73 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.213 73 G C -0.297 174.600 174.900 -0.005 0.000 0.984 73 G CA -0.052 45.047 45.100 -0.001 0.000 0.790 73 G HN 0.289 8.579 8.290 -0.000 0.000 0.538 74 E N -1.696 118.530 120.200 0.043 0.000 2.352 74 E HA 0.399 4.749 4.350 -0.000 0.000 0.278 74 E C -1.792 174.883 176.600 0.124 0.000 1.197 74 E CA -0.531 55.892 56.400 0.038 0.000 0.931 74 E CB 1.757 31.449 29.700 -0.013 0.000 1.237 74 E HN 0.506 8.866 8.360 -0.000 0.000 0.417 75 V N 1.290 121.253 119.914 0.082 0.000 2.851 75 V HA 0.404 4.524 4.120 -0.000 0.000 0.307 75 V C -0.277 175.811 176.094 -0.011 0.000 1.129 75 V CA -0.897 61.462 62.300 0.097 0.000 0.932 75 V CB 1.714 33.573 31.823 0.060 0.000 1.024 75 V HN 0.494 8.684 8.190 -0.000 0.000 0.426 76 V N 2.012 121.904 119.914 -0.035 0.000 2.997 76 V HA 0.928 5.048 4.120 -0.000 0.000 0.311 76 V C 0.345 176.252 176.094 -0.313 0.000 1.066 76 V CA -0.173 62.016 62.300 -0.186 0.000 1.039 76 V CB 1.623 33.355 31.823 -0.152 0.000 1.081 76 V HN 1.047 9.237 8.190 -0.000 0.000 0.467 77 S N 0.097 115.400 115.700 -0.661 0.000 2.643 77 S HA 0.724 5.194 4.470 -0.000 0.000 0.266 77 S C -2.105 171.846 174.600 -1.081 0.000 1.130 77 S CA -0.519 57.298 58.200 -0.638 0.000 0.817 77 S CB 1.193 64.235 63.200 -0.264 0.000 1.107 77 S HN 0.582 8.892 8.310 -0.000 0.000 0.471 78 Y N 0.204 120.485 120.300 -0.031 0.000 2.715 78 Y HA 0.762 5.312 4.550 -0.000 0.000 0.331 78 Y C 0.943 176.833 175.900 -0.017 0.000 1.197 78 Y CA -1.026 57.056 58.100 -0.031 0.000 1.079 78 Y CB 1.011 39.450 38.460 -0.035 0.000 1.298 78 Y HN 0.573 8.853 8.280 -0.000 0.000 0.477 79 R N -1.119 119.490 120.500 0.181 0.000 2.876 79 R HA 0.397 4.737 4.340 -0.000 0.000 0.096 79 R C -0.506 175.917 176.300 0.204 0.000 0.685 79 R CA -0.164 56.033 56.100 0.161 0.000 0.490 79 R CB 0.096 30.471 30.300 0.125 0.000 0.464 79 R HN 0.920 9.190 8.270 -0.000 0.000 0.332 80 Y N -1.082 119.235 120.300 0.028 0.000 3.065 80 Y HA 0.137 4.687 4.550 -0.000 0.000 0.174 80 Y C -1.027 174.901 175.900 0.047 0.000 1.014 80 Y CA 0.257 58.328 58.100 -0.048 0.000 1.733 80 Y CB 0.718 38.997 38.460 -0.302 0.000 1.343 80 Y HN 0.089 8.369 8.280 -0.000 0.000 0.331 81 V N 2.707 122.616 119.914 -0.009 0.000 3.306 81 V HA -0.107 4.013 4.120 -0.000 0.000 0.476 81 V C -1.009 174.932 176.094 -0.255 0.000 0.682 81 V CA -0.019 62.228 62.300 -0.090 0.000 2.018 81 V CB -0.711 31.048 31.823 -0.106 0.000 2.473 81 V HN 0.431 8.621 8.190 -0.000 0.000 0.500 82 I N 0.000 120.540 120.570 -0.050 0.000 0.000 82 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 82 I CA 0.000 61.288 61.300 -0.020 0.000 0.000 82 I CB 0.000 38.093 38.000 0.155 0.000 0.000 82 I HN 0.000 8.210 8.210 -0.000 0.000 0.000