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 1jnj_1_A DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 4.481 4.480 0.002 0.000 0.227 0 M C 0.000 176.305 176.300 0.009 0.000 1.140 0 M CA 0.000 55.303 55.300 0.005 0.000 0.988 0 M CB 0.000 32.604 32.600 0.007 0.000 1.302 1 I N -0.581 119.992 120.570 0.005 0.000 6.431 1 I HA -0.255 3.904 4.170 -0.018 0.000 0.126 1 I C -1.350 174.741 176.117 -0.044 0.000 1.825 1 I CA 0.695 61.992 61.300 -0.004 0.000 2.040 1 I CB -2.608 35.428 38.000 0.060 0.000 3.487 1 I HN 0.429 8.639 8.210 0.001 0.000 0.170 2 Q N 0.999 120.777 119.800 -0.037 0.000 2.788 2 Q HA 0.156 4.514 4.340 0.030 0.000 0.278 2 Q C -0.670 175.322 176.000 -0.013 0.000 1.126 2 Q CA -0.802 55.000 55.803 -0.002 0.000 1.017 2 Q CB 0.497 29.243 28.738 0.014 0.000 1.219 2 Q HN 0.148 8.403 8.270 -0.025 0.000 0.503 3 R N 3.790 124.246 120.500 -0.073 0.000 2.309 3 R HA 0.031 4.347 4.340 -0.040 0.000 0.331 3 R C -0.460 175.833 176.300 -0.012 0.000 1.116 3 R CA -0.165 55.898 56.100 -0.062 0.000 0.970 3 R CB 0.177 30.387 30.300 -0.149 0.000 1.024 3 R HN -0.081 8.097 8.270 -0.153 0.000 0.472 4 T N 5.491 120.047 114.554 0.004 0.000 2.918 4 T HA 0.075 4.440 4.350 0.026 0.000 0.302 4 T C -1.349 173.336 174.700 -0.024 0.000 1.045 4 T CA -2.247 59.852 62.100 -0.002 0.000 1.114 4 T CB 1.199 70.079 68.868 0.018 0.000 0.965 4 T HN -0.173 8.072 8.240 0.007 0.000 0.540 5 P HA -0.109 4.429 4.420 0.197 0.000 0.270 5 P C -1.409 175.913 177.300 0.037 0.000 1.242 5 P CA -0.189 62.911 63.100 0.001 0.000 0.768 5 P CB 0.530 32.143 31.700 -0.145 0.000 0.820 6 K N 6.254 126.695 120.400 0.068 0.000 2.273 6 K HA 0.124 4.449 4.320 0.008 0.000 0.287 6 K C -0.738 175.851 176.600 -0.018 0.000 1.089 6 K CA -1.006 55.288 56.287 0.012 0.000 0.909 6 K CB 0.687 33.181 32.500 -0.010 0.000 1.123 6 K HN 0.268 8.599 8.250 0.136 0.000 0.473 7 I N 2.191 122.755 120.570 -0.010 0.000 2.472 7 I HA 0.291 4.557 4.170 -0.027 -0.112 0.290 7 I C -0.364 175.758 176.117 0.008 0.000 1.016 7 I CA -1.041 60.253 61.300 -0.011 0.000 1.348 7 I CB 1.149 39.152 38.000 0.004 0.000 1.417 7 I HN 0.206 8.416 8.210 0.001 0.000 0.521 8 Q N 5.358 125.181 119.800 0.039 0.000 3.021 8 Q HA 0.227 4.665 4.340 0.164 0.000 0.234 8 Q C -1.718 174.441 176.000 0.266 0.000 0.930 8 Q CA -1.746 54.165 55.803 0.179 0.000 0.714 8 Q CB 0.635 29.503 28.738 0.218 0.000 1.325 8 Q HN 0.869 9.141 8.270 0.003 0.000 0.473 9 V N 5.200 125.227 119.914 0.188 0.000 2.334 9 V HA 0.281 4.524 4.120 -0.064 -0.162 0.267 9 V C -0.505 175.741 176.094 0.254 0.000 1.040 9 V CA -0.587 61.775 62.300 0.103 0.000 0.866 9 V CB -0.464 31.421 31.823 0.103 0.000 1.019 9 V HN -0.041 8.250 8.190 0.169 0.000 0.468 10 Y N 2.490 122.892 120.300 0.170 0.000 2.562 10 Y HA 0.500 5.258 4.550 0.348 0.000 0.343 10 Y C -1.412 174.497 175.900 0.015 0.000 1.025 10 Y CA -3.424 54.797 58.100 0.202 0.000 1.082 10 Y CB 2.667 41.229 38.460 0.169 0.000 1.264 10 Y HN 0.116 8.029 8.280 -0.611 0.000 0.478 11 S N 1.939 117.852 115.700 0.355 0.000 2.513 11 S HA 0.127 4.572 4.470 -0.221 -0.108 0.276 11 S C -0.096 174.709 174.600 0.341 0.000 1.254 11 S CA -0.591 57.718 58.200 0.182 0.000 1.053 11 S CB 0.955 64.422 63.200 0.446 0.000 0.958 11 S HN 0.255 8.915 8.310 0.583 0.000 0.491 12 R N 5.643 126.294 120.500 0.253 0.000 2.057 12 R HA 0.013 4.561 4.340 0.346 0.000 0.224 12 R C 0.202 176.719 176.300 0.361 0.000 1.136 12 R CA 0.913 57.173 56.100 0.266 0.000 0.968 12 R CB 0.638 30.966 30.300 0.046 0.000 0.863 12 R HN 0.565 8.913 8.270 0.130 0.000 0.433 13 H N -1.640 117.554 119.070 0.206 0.000 2.559 13 H HA 0.376 5.001 4.556 0.115 0.000 0.343 13 H C -1.925 173.499 175.328 0.160 0.000 1.209 13 H CA -3.201 52.937 56.048 0.150 0.000 1.287 13 H CB -0.254 29.588 29.762 0.134 0.000 1.650 13 H HN -0.638 7.787 8.280 0.242 0.000 0.567 14 P HA -0.038 4.516 4.420 0.222 0.000 0.280 14 P C -1.536 175.866 177.300 0.170 0.000 1.300 14 P CA -0.370 62.842 63.100 0.187 0.000 0.785 14 P CB 0.446 32.214 31.700 0.113 0.000 0.874 15 A N 4.654 127.627 122.820 0.256 0.000 2.515 15 A HA -0.125 4.261 4.320 0.111 0.000 0.263 15 A C -0.808 176.851 177.584 0.124 0.000 1.096 15 A CA 0.479 52.669 52.037 0.255 0.000 0.769 15 A CB 0.585 19.942 19.000 0.594 0.000 1.040 15 A HN 0.004 8.353 8.150 0.332 0.000 0.505 16 E N 3.825 124.026 120.200 0.001 0.000 2.290 16 E HA 0.246 4.616 4.350 0.034 0.000 0.274 16 E C -1.674 174.891 176.600 -0.058 0.000 0.889 16 E CA -2.336 54.061 56.400 -0.006 0.000 0.760 16 E CB 4.899 34.593 29.700 -0.009 0.000 1.206 16 E HN 0.222 8.514 8.360 -0.114 0.000 0.419 17 N N 1.721 120.412 118.700 -0.015 0.000 2.454 17 N HA -0.114 4.705 4.740 -0.034 -0.100 0.254 17 N C 1.680 177.168 175.510 -0.036 0.000 1.228 17 N CA 0.949 53.988 53.050 -0.018 0.000 0.900 17 N CB 0.109 38.610 38.487 0.023 0.000 1.089 17 N HN 0.104 8.494 8.380 0.016 0.000 0.449 18 G N 3.093 111.864 108.800 -0.047 0.000 2.779 18 G HA2 -0.482 3.456 3.960 -0.037 0.000 0.230 18 G HA3 -0.482 3.460 3.960 -0.030 0.000 0.230 18 G C -0.001 174.854 174.900 -0.075 0.000 1.243 18 G CA 1.475 46.547 45.100 -0.046 0.000 0.769 18 G HN 0.559 8.822 8.290 -0.045 0.000 0.516 19 K N 5.048 125.398 120.400 -0.084 0.000 2.083 19 K HA 0.033 4.310 4.320 -0.071 0.000 0.246 19 K C -0.838 175.668 176.600 -0.157 0.000 1.160 19 K CA -2.045 54.188 56.287 -0.090 0.000 1.060 19 K CB -1.348 31.115 32.500 -0.062 0.000 1.417 19 K HN -0.382 7.719 8.250 -0.071 0.107 0.329 20 S N 4.648 120.246 115.700 -0.171 0.000 2.702 20 S HA -0.366 3.890 4.470 -0.357 0.000 0.314 20 S C -0.191 174.256 174.600 -0.255 0.000 1.244 20 S CA 1.288 59.334 58.200 -0.256 0.000 1.058 20 S CB 0.089 63.179 63.200 -0.182 0.000 0.783 20 S HN -0.125 8.033 8.310 -0.129 0.075 0.503 21 N N 4.351 122.764 118.700 -0.478 0.000 3.223 21 N HA 0.141 4.876 4.740 -0.008 0.000 0.350 21 N C -2.033 173.297 175.510 -0.300 0.000 1.425 21 N CA -0.953 51.882 53.050 -0.358 0.000 0.668 21 N CB 3.069 41.098 38.487 -0.763 0.000 1.435 21 N HN 0.405 8.241 8.380 -0.726 0.108 0.569 22 F N -2.447 117.416 119.950 -0.145 0.000 2.689 22 F HA 0.311 4.996 4.527 -0.040 -0.181 0.332 22 F C -2.057 173.727 175.800 -0.028 0.000 1.209 22 F CA -0.568 57.348 58.000 -0.141 0.000 1.028 22 F CB 3.740 42.381 39.000 -0.597 0.000 1.291 22 F HN -0.038 8.325 8.300 0.106 0.000 0.500 23 L N 5.412 126.637 121.223 0.004 0.000 2.287 23 L HA 0.466 4.270 4.340 -0.892 0.000 0.287 23 L C -2.426 174.291 176.870 -0.256 0.000 1.022 23 L CA -1.107 53.388 54.840 -0.574 0.000 0.814 23 L CB 2.705 44.134 42.059 -1.050 0.000 1.217 23 L HN 0.880 9.123 8.230 0.022 0.000 0.420 24 N N 7.504 125.967 118.700 -0.394 0.000 2.626 24 N HA 0.335 5.050 4.740 -0.042 0.000 0.249 24 N C -1.787 173.432 175.510 -0.484 0.000 1.021 24 N CA -0.846 51.991 53.050 -0.355 0.000 0.886 24 N CB 2.387 40.519 38.487 -0.592 0.000 1.149 24 N HN 0.287 8.317 8.380 -0.583 0.000 0.517 25 c N 5.157 123.627 118.600 -0.216 0.000 2.566 25 c HA 0.217 4.696 4.570 -0.151 0.000 0.393 25 c C -1.319 172.829 174.090 0.097 0.000 1.309 25 c CA -0.079 56.171 56.329 -0.131 0.000 1.801 25 c CB -1.774 40.619 42.510 -0.195 0.000 2.493 25 c HN 0.246 8.403 8.230 -0.123 0.000 0.575 26 Y N 6.590 126.894 120.300 0.008 0.000 2.350 26 Y HA 0.392 5.133 4.550 0.318 0.000 0.338 26 Y C -2.740 173.304 175.900 0.241 0.000 0.961 26 Y CA -2.896 55.320 58.100 0.194 0.000 1.100 26 Y CB 2.615 41.205 38.460 0.217 0.000 1.179 26 Y HN -0.256 8.082 8.280 0.097 0.000 0.454 27 V N 8.734 128.705 119.914 0.095 0.000 2.604 27 V HA 0.716 4.952 4.120 -0.091 -0.171 0.305 27 V C -1.428 174.677 176.094 0.018 0.000 1.043 27 V CA -1.579 60.771 62.300 0.083 0.000 0.888 27 V CB 3.202 35.257 31.823 0.387 0.000 0.995 27 V HN -0.301 8.204 8.190 0.525 0.000 0.429 28 S N 2.727 118.377 115.700 -0.084 0.000 2.790 28 S HA 0.674 5.160 4.470 -0.193 -0.132 0.292 28 S C -0.174 174.399 174.600 -0.046 0.000 1.197 28 S CA -1.449 56.648 58.200 -0.172 0.000 0.851 28 S CB 3.092 65.973 63.200 -0.530 0.000 1.217 28 S HN 0.613 8.889 8.310 -0.055 0.000 0.526 29 G N -0.515 108.233 108.800 -0.086 0.000 2.396 29 G HA2 -0.488 3.497 3.960 0.041 0.000 0.242 29 G HA3 -0.488 3.486 3.960 0.024 0.000 0.242 29 G C -0.963 173.957 174.900 0.034 0.000 1.069 29 G CA 1.198 46.304 45.100 0.009 0.000 0.633 29 G HN -0.011 8.233 8.290 -0.076 0.000 0.517 30 F N 0.097 120.058 119.950 0.018 0.000 2.435 30 F HA 0.035 4.594 4.527 -0.177 -0.138 0.316 30 F C -1.785 174.101 175.800 0.144 0.000 1.220 30 F CA -1.410 56.518 58.000 -0.120 0.000 1.241 30 F CB 1.207 39.889 39.000 -0.529 0.000 1.234 30 F HN -0.769 7.418 8.300 0.010 0.119 0.569 31 H N -4.435 114.810 119.070 0.291 0.000 3.094 31 H HA 0.347 5.060 4.556 0.261 0.000 0.335 31 H C -3.208 172.326 175.328 0.345 0.000 1.254 31 H CA -2.723 53.473 56.048 0.247 0.000 1.240 31 H CB 1.521 31.332 29.762 0.081 0.000 1.936 31 H HN -0.395 8.009 8.280 0.206 0.000 0.536 32 P HA 0.376 4.617 4.420 -0.298 0.000 0.328 32 P C 0.046 177.289 177.300 -0.096 0.000 1.305 32 P CA -0.514 62.572 63.100 -0.023 0.000 0.745 32 P CB 2.121 33.773 31.700 -0.079 0.000 1.462 33 S N -2.660 112.773 115.700 -0.446 0.000 2.453 33 S HA -0.211 4.345 4.470 0.144 0.000 0.231 33 S C 0.288 174.973 174.600 0.142 0.000 1.005 33 S CA 2.656 60.789 58.200 -0.111 0.000 0.949 33 S CB -0.445 62.708 63.200 -0.078 0.000 0.774 33 S HN 0.042 8.038 8.310 -0.523 0.000 0.510 34 D N 2.030 122.426 120.400 -0.007 0.000 2.455 34 D HA 0.067 4.713 4.640 0.010 0.000 0.234 34 D C -2.260 173.996 176.300 -0.074 0.000 1.224 34 D CA 0.064 54.036 54.000 -0.047 0.000 0.999 34 D CB -1.048 39.682 40.800 -0.115 0.000 1.072 34 D HN -0.083 8.192 8.370 -0.084 0.044 0.514 35 I N 2.778 123.372 120.570 0.040 0.000 2.769 35 I HA 0.519 4.845 4.170 -0.049 -0.186 0.298 35 I C -1.941 174.225 176.117 0.082 0.000 1.128 35 I CA -2.272 59.038 61.300 0.017 0.000 1.031 35 I CB 3.922 41.877 38.000 -0.075 0.000 1.235 35 I HN -0.382 7.859 8.210 0.125 0.043 0.423 36 E N 7.738 127.960 120.200 0.037 0.000 2.246 36 E HA 0.350 4.755 4.350 0.091 0.000 0.266 36 E C -2.318 174.267 176.600 -0.024 0.000 0.880 36 E CA -1.040 55.383 56.400 0.038 0.000 0.762 36 E CB 2.393 32.097 29.700 0.007 0.000 1.180 36 E HN 0.085 8.330 8.360 -0.011 0.108 0.416 37 V N 3.517 123.399 119.914 -0.053 0.000 2.558 37 V HA 0.140 4.336 4.120 -0.191 -0.191 0.261 37 V C -1.455 174.551 176.094 -0.147 0.000 0.958 37 V CA -0.670 61.493 62.300 -0.227 0.000 0.852 37 V CB 1.167 32.564 31.823 -0.710 0.000 1.067 37 V HN 0.131 8.343 8.190 0.036 0.000 0.468 38 D N 4.472 124.826 120.400 -0.076 0.000 2.312 38 D HA 0.002 4.632 4.640 -0.016 0.000 0.252 38 D C -0.733 175.534 176.300 -0.055 0.000 1.150 38 D CA 0.185 54.160 54.000 -0.041 0.000 0.870 38 D CB 1.170 41.956 40.800 -0.022 0.000 1.153 38 D HN -0.264 8.064 8.370 -0.070 0.000 0.457 39 L N 3.557 124.760 121.223 -0.033 0.000 2.331 39 L HA 0.154 4.578 4.340 -0.033 -0.104 0.278 39 L C -1.198 175.660 176.870 -0.021 0.000 1.106 39 L CA 0.488 55.318 54.840 -0.018 0.000 0.824 39 L CB 0.780 42.849 42.059 0.017 0.000 1.142 39 L HN 0.669 8.892 8.230 -0.011 0.000 0.443 40 L N 3.409 124.607 121.223 -0.041 0.000 2.596 40 L HA 0.503 4.943 4.340 -0.085 -0.150 0.265 40 L C -1.476 175.318 176.870 -0.127 0.000 0.962 40 L CA -0.667 54.127 54.840 -0.077 0.000 0.891 40 L CB 2.508 44.536 42.059 -0.052 0.000 1.248 40 L HN 0.728 8.840 8.230 -0.021 0.106 0.410 41 K N 6.467 126.728 120.400 -0.233 0.000 3.206 41 K HA 0.134 4.342 4.320 -0.358 -0.103 0.284 41 K C 0.950 177.455 176.600 -0.159 0.000 1.082 41 K CA 0.702 56.790 56.287 -0.332 0.000 1.536 41 K CB 0.364 32.525 32.500 -0.565 0.000 1.993 41 K HN 0.266 8.373 8.250 -0.238 0.000 0.646 42 N N -1.798 116.821 118.700 -0.135 0.000 2.142 42 N HA -0.188 4.521 4.740 -0.052 0.000 0.186 42 N C 0.627 176.100 175.510 -0.060 0.000 1.023 42 N CA 1.695 54.703 53.050 -0.070 0.000 0.852 42 N CB 0.325 38.783 38.487 -0.048 0.000 0.998 42 N HN 0.004 8.278 8.380 -0.177 0.000 0.424 43 G N -2.589 106.168 108.800 -0.071 0.000 5.515 43 G HA2 0.016 3.945 3.960 -0.051 0.000 0.198 43 G HA3 0.016 3.951 3.960 -0.041 0.000 0.198 43 G C -2.140 172.725 174.900 -0.057 0.000 0.858 43 G CA 0.009 45.076 45.100 -0.054 0.000 0.634 43 G HN -0.449 7.785 8.290 -0.093 0.000 0.290 44 E N -0.068 120.083 120.200 -0.082 0.000 2.265 44 E HA 0.131 4.451 4.350 -0.050 0.000 0.262 44 E C -1.753 174.798 176.600 -0.082 0.000 0.889 44 E CA -1.522 54.833 56.400 -0.075 0.000 0.789 44 E CB 2.343 31.994 29.700 -0.082 0.000 1.221 44 E HN -0.439 7.854 8.360 -0.111 0.000 0.414 45 R N 7.412 127.883 120.500 -0.048 0.000 2.340 45 R HA 0.111 4.579 4.340 -0.044 -0.155 0.300 45 R C -0.083 176.207 176.300 -0.017 0.000 1.069 45 R CA 0.131 56.211 56.100 -0.034 0.000 0.984 45 R CB 0.688 30.977 30.300 -0.019 0.000 1.003 45 R HN 0.467 8.716 8.270 -0.036 0.000 0.459 46 I N 7.873 128.442 120.570 -0.002 0.000 2.294 46 I HA 0.030 4.221 4.170 0.035 0.000 0.295 46 I C -0.666 175.471 176.117 0.034 0.000 1.098 46 I CA 0.059 61.379 61.300 0.033 0.000 1.277 46 I CB -0.102 37.944 38.000 0.077 0.000 1.434 46 I HN 0.542 8.747 8.210 -0.007 0.000 0.498 47 E N 6.838 127.056 120.200 0.029 0.000 2.285 47 E HA -0.225 4.144 4.350 0.031 0.000 0.194 47 E C 0.544 177.166 176.600 0.037 0.000 0.997 47 E CA 2.170 58.588 56.400 0.030 0.000 0.845 47 E CB 0.280 29.993 29.700 0.022 0.000 0.782 47 E HN 0.186 8.560 8.360 0.024 0.000 0.491 48 K N 0.611 121.035 120.400 0.039 0.000 2.278 48 K HA 0.096 4.437 4.320 0.035 0.000 0.237 48 K C -1.920 174.716 176.600 0.060 0.000 1.229 48 K CA -0.711 55.600 56.287 0.039 0.000 1.155 48 K CB -1.660 30.855 32.500 0.025 0.000 1.590 48 K HN -0.108 8.129 8.250 0.038 0.036 0.290 49 V N 1.964 121.922 119.914 0.074 0.000 2.435 49 V HA 0.343 4.668 4.120 0.145 -0.117 0.290 49 V C 0.040 176.202 176.094 0.113 0.000 1.030 49 V CA -1.662 60.708 62.300 0.116 0.000 0.881 49 V CB 1.371 33.263 31.823 0.116 0.000 0.983 49 V HN -0.190 7.985 8.190 0.058 0.050 0.445 50 E N 8.219 128.553 120.200 0.223 0.000 2.232 50 E HA 0.414 4.759 4.350 -0.007 0.000 0.264 50 E C -1.880 174.865 176.600 0.241 0.000 0.973 50 E CA -1.637 54.895 56.400 0.220 0.000 0.849 50 E CB 3.377 33.293 29.700 0.360 0.000 1.198 50 E HN 0.636 9.199 8.360 0.339 0.000 0.407 51 H N -1.950 117.210 119.070 0.151 0.000 2.908 51 H HA 0.613 4.948 4.556 -0.563 -0.116 0.350 51 H C -0.420 174.833 175.328 -0.125 0.000 1.217 51 H CA -2.315 53.625 56.048 -0.180 0.000 1.168 51 H CB 3.364 33.067 29.762 -0.098 0.000 1.891 51 H HN 0.026 8.265 8.280 -0.068 0.000 0.566 52 S N 0.218 115.871 115.700 -0.078 0.000 2.582 52 S HA 0.153 4.736 4.470 0.189 0.000 0.234 52 S C -0.382 174.178 174.600 -0.067 0.000 0.961 52 S CA -1.007 57.211 58.200 0.030 0.000 0.953 52 S CB 0.322 63.509 63.200 -0.022 0.000 0.800 52 S HN 0.107 8.255 8.310 -0.269 0.000 0.471 53 D N -2.633 117.612 120.400 -0.259 0.000 10.579 53 D HA -0.310 3.727 4.640 -1.006 0.000 0.361 53 D C -1.736 174.348 176.300 -0.360 0.000 3.052 53 D CA 1.303 55.016 54.000 -0.478 0.000 2.480 53 D CB 0.055 40.728 40.800 -0.211 0.000 1.162 53 D HN -0.114 8.010 8.370 -0.266 0.086 0.997 54 L N 0.118 121.145 121.223 -0.326 0.000 2.433 54 L HA 0.009 4.317 4.340 -0.310 -0.154 0.275 54 L C 0.089 176.761 176.870 -0.330 0.000 1.128 54 L CA 0.642 55.298 54.840 -0.306 0.000 0.875 54 L CB -0.331 41.582 42.059 -0.244 0.000 1.171 54 L HN 0.065 8.105 8.230 -0.317 0.000 0.463 55 S N 7.532 122.954 115.700 -0.464 0.000 2.622 55 S HA 0.219 4.406 4.470 -0.471 0.000 0.283 55 S C -0.900 173.038 174.600 -1.103 0.000 1.197 55 S CA -1.773 56.054 58.200 -0.621 0.000 1.146 55 S CB 0.604 63.524 63.200 -0.466 0.000 1.007 55 S HN 0.331 8.356 8.310 -0.475 0.000 0.478 56 F N 2.803 122.143 119.950 -1.017 0.000 2.693 56 F HA 0.178 4.039 4.527 -1.110 0.000 0.303 56 F C -0.072 175.359 175.800 -0.616 0.000 1.143 56 F CA -1.948 55.471 58.000 -0.968 0.000 1.389 56 F CB -0.426 37.971 39.000 -1.004 0.000 1.060 56 F HN 0.287 8.368 8.300 -0.365 0.000 0.535 57 S N 0.343 115.604 115.700 -0.731 0.000 3.319 57 S HA -0.510 3.739 4.470 -0.368 0.000 0.319 57 S C 0.140 174.447 174.600 -0.489 0.000 1.236 57 S CA 1.334 59.281 58.200 -0.421 0.000 0.964 57 S CB -1.059 62.106 63.200 -0.058 0.000 1.040 57 S HN -0.431 7.231 8.310 -0.895 0.112 0.620 58 K N -1.825 118.004 120.400 -0.951 0.000 3.273 58 K HA -0.351 3.107 4.320 -1.436 0.000 0.262 58 K C -1.124 175.189 176.600 -0.478 0.000 0.850 58 K CA 1.682 57.382 56.287 -0.979 0.000 0.626 58 K CB -1.202 30.796 32.500 -0.836 0.000 1.488 58 K HN 0.209 7.739 8.250 -1.224 -0.014 0.469 59 D N -1.451 118.759 120.400 -0.318 0.000 3.016 59 D HA 0.092 4.584 4.640 -0.248 0.000 0.237 59 D C 0.008 176.032 176.300 -0.460 0.000 1.275 59 D CA 0.472 54.337 54.000 -0.225 0.000 1.231 59 D CB 1.124 41.935 40.800 0.019 0.000 0.924 59 D HN -0.608 7.523 8.370 -0.272 0.075 0.200 60 W N 0.384 121.765 121.300 0.134 0.000 1.485 60 W HA 0.299 5.067 4.660 0.180 0.000 0.305 60 W C -1.358 175.291 176.519 0.217 0.000 0.879 60 W CA -0.760 56.687 57.345 0.169 0.000 1.822 60 W CB 1.043 30.582 29.460 0.132 0.000 1.990 60 W HN -0.126 8.208 8.180 0.256 0.000 0.441 61 S N -0.673 115.240 115.700 0.356 0.000 2.880 61 S HA 0.195 4.878 4.470 0.354 0.000 0.308 61 S C -2.356 172.444 174.600 0.334 0.000 1.195 61 S CA -1.073 57.320 58.200 0.322 0.000 0.866 61 S CB 2.449 65.813 63.200 0.273 0.000 1.254 61 S HN -0.414 8.075 8.310 0.299 0.000 0.571 62 F N -1.328 118.575 119.950 -0.079 0.000 2.683 62 F HA 0.187 4.621 4.527 -0.155 0.000 0.333 62 F C -2.793 172.618 175.800 -0.648 0.000 1.160 62 F CA 0.457 58.277 58.000 -0.300 0.000 1.099 62 F CB 3.836 42.687 39.000 -0.248 0.000 1.344 62 F HN -0.282 8.072 8.300 0.089 0.000 0.534 63 Y N 0.527 120.518 120.300 -0.514 0.000 2.750 63 Y HA 0.263 4.546 4.550 -0.445 0.000 0.335 63 Y C -3.301 172.531 175.900 -0.114 0.000 1.252 63 Y CA -1.775 56.136 58.100 -0.315 0.000 1.064 63 Y CB 2.255 40.646 38.460 -0.115 0.000 1.321 63 Y HN -0.141 7.708 8.280 -0.718 0.000 0.451 64 L N -7.111 114.298 121.223 0.309 0.000 2.672 64 L HA 0.598 5.057 4.340 0.027 -0.103 0.256 64 L C -2.621 174.223 176.870 -0.044 0.000 0.946 64 L CA -0.509 54.296 54.840 -0.060 0.000 0.889 64 L CB 3.757 45.545 42.059 -0.450 0.000 1.441 64 L HN -0.151 8.363 8.230 0.475 0.000 0.418 65 L N -0.321 120.844 121.223 -0.096 0.000 2.309 65 L HA 0.439 5.023 4.340 0.407 0.000 0.282 65 L C -1.669 175.085 176.870 -0.192 0.000 1.036 65 L CA -1.213 53.622 54.840 -0.008 0.000 0.806 65 L CB 3.044 44.984 42.059 -0.198 0.000 1.220 65 L HN 0.549 8.677 8.230 -0.171 0.000 0.429 66 Y N 2.103 122.264 120.300 -0.232 0.000 2.535 66 Y HA 0.487 5.031 4.550 -0.230 -0.132 0.341 66 Y C -1.327 174.506 175.900 -0.111 0.000 1.041 66 Y CA -2.582 55.414 58.100 -0.172 0.000 1.307 66 Y CB -0.025 38.436 38.460 0.001 0.000 1.095 66 Y HN 0.729 9.242 8.280 0.388 0.000 0.534 67 Y N -1.123 119.316 120.300 0.231 0.000 2.549 67 Y HA 1.050 5.811 4.550 0.088 -0.159 0.339 67 Y C -1.689 174.326 175.900 0.192 0.000 1.053 67 Y CA -4.649 53.560 58.100 0.182 0.000 1.105 67 Y CB 2.398 40.988 38.460 0.216 0.000 1.258 67 Y HN 0.199 8.177 8.280 -0.503 0.000 0.478 68 T N -0.268 114.477 114.554 0.318 0.000 2.883 68 T HA 0.453 4.857 4.350 0.089 0.000 0.301 68 T C -1.590 172.816 174.700 -0.489 0.000 1.158 68 T CA -2.620 59.496 62.100 0.026 0.000 1.007 68 T CB 2.127 71.018 68.868 0.038 0.000 1.186 68 T HN 0.615 9.003 8.240 0.247 0.000 0.499 69 E N 5.755 125.521 120.200 -0.723 0.000 1.964 69 E HA 0.389 3.917 4.350 -1.650 -0.169 0.264 69 E C -0.745 175.586 176.600 -0.448 0.000 1.120 69 E CA -2.273 53.523 56.400 -1.006 0.000 1.061 69 E CB -1.952 27.245 29.700 -0.839 0.000 1.190 69 E HN 0.506 8.634 8.360 -0.386 0.000 0.459 70 F N 0.891 120.515 119.950 -0.544 0.000 2.429 70 F HA 0.104 4.446 4.527 -0.308 0.000 0.348 70 F C -0.929 174.597 175.800 -0.455 0.000 1.109 70 F CA -1.464 56.223 58.000 -0.521 0.000 1.232 70 F CB 0.757 39.219 39.000 -0.897 0.000 1.157 70 F HN -0.627 7.594 8.300 -0.072 0.036 0.564 71 T N 5.477 119.728 114.554 -0.503 0.000 2.864 71 T HA 0.398 4.394 4.350 -0.590 0.000 0.310 71 T C -1.910 172.702 174.700 -0.147 0.000 1.040 71 T CA -2.547 59.313 62.100 -0.400 0.000 0.977 71 T CB 0.932 69.703 68.868 -0.163 0.000 0.976 71 T HN -0.077 8.069 8.240 -0.157 0.000 0.459 72 P HA 0.160 4.877 4.420 0.494 0.000 0.247 72 P C -1.200 176.202 177.300 0.169 0.000 1.756 72 P CA -0.881 62.344 63.100 0.210 0.000 1.117 72 P CB -1.359 30.533 31.700 0.320 0.000 1.869 73 T N -0.074 114.592 114.554 0.187 0.000 2.799 73 T HA -0.084 4.309 4.350 0.071 0.000 0.296 73 T C 0.519 175.285 174.700 0.110 0.000 0.947 73 T CA 0.092 62.259 62.100 0.112 0.000 1.141 73 T CB 0.645 69.570 68.868 0.094 0.000 0.891 73 T HN -0.236 8.372 8.240 0.275 -0.203 0.533 74 E N 4.892 125.139 120.200 0.078 0.000 3.673 74 E HA -0.471 3.911 4.350 0.054 0.000 0.332 74 E C -0.244 176.404 176.600 0.079 0.000 1.360 74 E CA 2.507 58.947 56.400 0.066 0.000 1.757 74 E CB -1.122 28.608 29.700 0.051 0.000 1.646 74 E HN 0.602 9.000 8.360 0.063 0.000 0.353 75 K N 0.270 120.718 120.400 0.080 0.000 2.646 75 K HA 0.206 4.572 4.320 0.077 0.000 0.206 75 K C -0.799 175.860 176.600 0.099 0.000 1.069 75 K CA -0.923 55.410 56.287 0.076 0.000 1.067 75 K CB 0.135 32.664 32.500 0.047 0.000 0.807 75 K HN -0.055 8.240 8.250 0.075 0.000 0.482 76 D N 2.479 122.974 120.400 0.158 0.000 2.455 76 D HA -0.108 4.600 4.640 0.114 0.000 0.241 76 D C -0.551 175.901 176.300 0.252 0.000 1.138 76 D CA 1.401 55.526 54.000 0.208 0.000 0.877 76 D CB 0.664 41.694 40.800 0.382 0.000 1.187 76 D HN -0.501 7.910 8.370 0.171 0.061 0.451 77 E N 3.626 123.925 120.200 0.165 0.000 2.183 77 E HA 0.136 4.599 4.350 0.188 0.000 0.250 77 E C -1.236 175.468 176.600 0.173 0.000 0.901 77 E CA -1.411 55.081 56.400 0.154 0.000 0.741 77 E CB 0.684 30.411 29.700 0.045 0.000 1.182 77 E HN 0.169 8.576 8.360 0.077 0.000 0.425 78 Y N 5.344 125.755 120.300 0.187 0.000 2.442 78 Y HA -0.150 4.476 4.550 0.126 0.000 0.330 78 Y C -1.231 174.771 175.900 0.171 0.000 1.129 78 Y CA 1.589 59.805 58.100 0.193 0.000 1.365 78 Y CB 0.560 39.154 38.460 0.223 0.000 1.233 78 Y HN 0.383 9.095 8.280 0.721 0.000 0.529 79 A N 2.515 125.433 122.820 0.162 0.000 2.530 79 A HA 0.348 4.766 4.320 0.163 0.000 0.288 79 A C -2.790 174.826 177.584 0.053 0.000 1.172 79 A CA -1.559 50.542 52.037 0.106 0.000 0.733 79 A CB 3.850 22.873 19.000 0.038 0.000 1.320 79 A HN 0.278 8.465 8.150 0.062 0.000 0.419 80 c N 0.662 119.273 118.600 0.019 0.000 2.446 80 c HA 0.473 5.016 4.570 -0.045 0.000 0.329 80 c C -1.602 172.454 174.090 -0.056 0.000 1.166 80 c CA -0.585 55.724 56.329 -0.034 0.000 1.341 80 c CB 2.063 44.541 42.510 -0.052 0.000 1.970 80 c HN 0.341 8.480 8.230 0.028 0.108 0.452 81 R N 6.795 127.252 120.500 -0.071 0.000 2.570 81 R HA -0.115 4.194 4.340 -0.052 0.000 0.277 81 R C -1.667 174.573 176.300 -0.100 0.000 1.039 81 R CA 0.614 56.672 56.100 -0.071 0.000 1.065 81 R CB 0.981 31.243 30.300 -0.063 0.000 0.964 81 R HN 0.563 8.788 8.270 -0.075 0.000 0.428 82 V N 4.255 124.122 119.914 -0.078 0.000 2.482 82 V HA 0.180 4.229 4.120 -0.119 0.000 0.295 82 V C -2.214 173.844 176.094 -0.060 0.000 1.026 82 V CA -1.266 60.983 62.300 -0.085 0.000 0.856 82 V CB 1.897 33.677 31.823 -0.071 0.000 1.001 82 V HN 0.164 8.223 8.190 -0.057 0.098 0.424 83 N N 4.503 123.167 118.700 -0.060 0.000 2.751 83 N HA 0.219 4.939 4.740 -0.033 0.000 0.234 83 N C -2.106 173.378 175.510 -0.043 0.000 1.403 83 N CA -0.127 52.897 53.050 -0.043 0.000 0.747 83 N CB 1.649 40.111 38.487 -0.042 0.000 1.326 83 N HN -0.099 8.236 8.380 -0.075 0.000 0.532 84 H N 4.640 123.609 119.070 -0.169 0.000 2.671 84 H HA 0.022 4.543 4.556 -0.249 -0.114 0.372 84 H C 0.388 175.647 175.328 -0.114 0.000 1.227 84 H CA 1.124 57.044 56.048 -0.213 0.000 1.426 84 H CB 1.788 31.365 29.762 -0.308 0.000 1.480 84 H HN -0.072 8.226 8.280 0.029 0.000 0.611 85 V N 3.071 122.545 119.914 -0.735 0.000 2.453 85 V HA -0.335 3.630 4.120 -0.258 0.000 0.252 85 V C 0.241 176.199 176.094 -0.227 0.000 1.068 85 V CA 3.198 65.240 62.300 -0.430 0.000 1.070 85 V CB -0.153 31.408 31.823 -0.436 0.000 0.664 85 V HN -0.011 7.449 8.190 -1.217 0.000 0.461 86 T N -2.415 112.064 114.554 -0.124 0.000 2.788 86 T HA -0.339 4.012 4.350 0.001 0.000 0.268 86 T C 0.701 175.412 174.700 0.018 0.000 1.044 86 T CA 2.431 64.555 62.100 0.041 0.000 1.139 86 T CB -0.110 68.873 68.868 0.191 0.000 0.867 86 T HN -0.714 7.395 8.240 -0.188 0.018 0.454 87 L N 1.466 122.701 121.223 0.020 0.000 2.485 87 L HA -0.073 4.271 4.340 0.005 0.000 0.279 87 L C -0.230 176.626 176.870 -0.022 0.000 1.124 87 L CA 0.364 55.204 54.840 0.000 0.000 0.888 87 L CB -0.510 41.549 42.059 -0.001 0.000 1.217 87 L HN -0.598 7.560 8.230 0.041 0.097 0.464 88 S N 2.846 118.535 115.700 -0.019 0.000 2.507 88 S HA -0.129 4.323 4.470 -0.030 0.000 0.235 88 S C -0.496 174.091 174.600 -0.021 0.000 0.988 88 S CA 2.068 60.255 58.200 -0.023 0.000 0.944 88 S CB 0.627 63.816 63.200 -0.017 0.000 0.762 88 S HN 0.141 8.445 8.310 -0.011 0.000 0.526 89 Q N -1.509 118.280 119.800 -0.019 0.000 2.315 89 Q HA 0.373 4.701 4.340 -0.020 0.000 0.273 89 Q C -2.670 173.317 176.000 -0.021 0.000 1.053 89 Q CA -3.010 52.782 55.803 -0.019 0.000 0.817 89 Q CB 2.785 31.514 28.738 -0.015 0.000 1.326 89 Q HN -0.677 7.515 8.270 -0.017 0.068 0.423 90 P HA -0.062 4.556 4.420 -0.030 -0.216 0.275 90 P C -1.200 176.085 177.300 -0.025 0.000 1.276 90 P CA -0.420 62.664 63.100 -0.027 0.000 0.782 90 P CB 0.244 31.927 31.700 -0.029 0.000 0.851 91 K N 5.458 125.843 120.400 -0.026 0.000 2.292 91 K HA 0.132 4.441 4.320 -0.019 0.000 0.290 91 K C -0.660 175.924 176.600 -0.027 0.000 1.083 91 K CA -2.326 53.948 56.287 -0.022 0.000 0.918 91 K CB -0.398 32.091 32.500 -0.019 0.000 1.089 91 K HN 0.326 8.560 8.250 -0.028 0.000 0.473 92 I N 7.523 128.079 120.570 -0.023 0.000 2.270 92 I HA -0.119 4.160 4.170 -0.030 -0.127 0.294 92 I C -0.466 175.642 176.117 -0.015 0.000 1.164 92 I CA -2.704 58.582 61.300 -0.023 0.000 1.680 92 I CB -2.870 35.116 38.000 -0.023 0.000 1.494 92 I HN 0.385 8.582 8.210 -0.021 0.000 0.767 93 V N 7.461 127.367 119.914 -0.014 0.000 2.425 93 V HA -0.241 3.878 4.120 -0.003 0.000 0.276 93 V C -0.489 175.616 176.094 0.018 0.000 1.017 93 V CA 0.303 62.602 62.300 -0.001 0.000 1.062 93 V CB 0.026 31.848 31.823 -0.002 0.000 0.997 93 V HN -0.056 8.081 8.190 -0.024 0.039 0.476 94 K N 6.660 127.070 120.400 0.016 0.000 2.355 94 K HA -0.179 4.177 4.320 0.060 0.000 0.270 94 K C -0.651 175.987 176.600 0.063 0.000 1.003 94 K CA 0.260 56.566 56.287 0.032 0.000 0.957 94 K CB 0.215 32.708 32.500 -0.012 0.000 0.939 94 K HN -0.044 8.206 8.250 0.001 0.000 0.482 95 W N 5.629 126.905 121.300 -0.039 0.000 2.200 95 W HA -0.287 4.341 4.660 -0.054 0.000 0.314 95 W C -1.049 175.458 176.519 -0.020 0.000 1.133 95 W CA 1.879 59.192 57.345 -0.053 0.000 1.157 95 W CB 0.491 29.882 29.460 -0.116 0.000 1.193 95 W HN -0.153 8.164 8.180 0.227 0.000 0.458 96 D N -4.226 115.610 120.400 -0.939 0.000 2.995 96 D HA -0.012 4.351 4.640 -0.462 0.000 0.303 96 D C -2.620 172.865 176.300 -1.358 0.000 1.226 96 D CA 0.204 53.707 54.000 -0.829 0.000 0.727 96 D CB 1.452 42.050 40.800 -0.337 0.000 1.263 96 D HN -0.273 7.158 8.370 -1.564 0.000 0.442 97 R N -0.501 119.608 120.500 -0.653 0.000 2.855 97 R HA 0.224 4.277 4.340 -0.479 0.000 0.261 97 R C -0.931 175.313 176.300 -0.095 0.000 1.826 97 R CA -0.912 54.931 56.100 -0.427 0.000 1.435 97 R CB -0.186 29.903 30.300 -0.351 0.000 1.383 97 R HN 0.101 8.144 8.270 -0.378 0.000 0.583 98 D N 2.091 122.525 120.400 0.058 0.000 2.157 98 D HA -0.372 4.312 4.640 0.074 0.000 0.191 98 D C -0.683 175.673 176.300 0.092 0.000 1.004 98 D CA 3.111 57.178 54.000 0.113 0.000 0.854 98 D CB 0.451 41.376 40.800 0.209 0.000 0.936 98 D HN 0.259 8.742 8.370 0.143 -0.027 0.446 99 M N 0.000 119.673 119.600 0.122 0.000 2.572 99 M HA 0.000 4.515 4.480 0.058 0.000 0.227 99 M CA 0.000 55.357 55.300 0.094 0.000 0.988 99 M CB 0.000 32.655 32.600 0.092 0.000 1.302 99 M HN 0.000 8.397 8.290 0.183 0.003 0.411