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 2l51_1_A DATA FIRST_RESID 2 DATA SEQUENCE SDCYTELEKA VIVLVENFYK YVSKYSLVKN KISKSSFREM LQKELNHMLS DATA SEQUENCE DTGNRKAADK LIQNLDANHD GRISFDEYWT LIGGITGPIA KLIHEQEQQS DATA SEQUENCE SS 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 2 S HA 0.000 4.356 4.470 -0.190 0.000 0.327 2 S C 0.000 174.544 174.600 -0.093 0.000 1.055 2 S CA 0.000 58.129 58.200 -0.119 0.000 1.107 2 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 3 D N 2.381 122.703 120.400 -0.130 0.000 2.912 3 D HA 0.224 4.855 4.640 -0.015 0.000 0.263 3 D C -1.007 175.250 176.300 -0.072 0.000 1.152 3 D CA -0.029 53.934 54.000 -0.061 0.000 0.728 3 D CB 0.912 41.689 40.800 -0.039 0.000 1.337 3 D HN -0.134 8.103 8.370 -0.222 0.000 0.435 4 C N -1.002 118.307 119.300 0.015 0.000 5.923 4 C HA -0.224 4.271 4.460 0.058 0.000 0.312 4 C C -1.247 173.859 174.990 0.193 0.000 2.285 4 C CA -0.228 58.833 59.018 0.072 0.000 2.053 4 C CB -0.830 26.936 27.740 0.044 0.000 3.103 4 C HN 0.017 8.262 8.230 0.026 0.000 0.362 5 Y N 2.999 123.297 120.300 -0.004 0.000 2.550 5 Y HA -0.006 4.669 4.550 -0.005 -0.128 0.343 5 Y C 1.664 177.566 175.900 0.003 0.000 1.245 5 Y CA -1.113 56.986 58.100 -0.003 0.000 1.462 5 Y CB 0.673 39.130 38.460 -0.006 0.000 1.340 5 Y HN -0.523 7.773 8.280 0.194 0.100 0.604 6 T N 0.147 114.753 114.554 0.088 0.000 2.748 6 T HA -0.001 4.380 4.350 0.051 0.000 0.304 6 T C 1.245 175.982 174.700 0.062 0.000 1.041 6 T CA -0.458 61.669 62.100 0.044 0.000 1.033 6 T CB 1.418 70.282 68.868 -0.007 0.000 0.995 6 T HN 0.581 9.239 8.240 -0.010 -0.424 0.536 7 E N 2.352 122.581 120.200 0.050 0.000 2.347 7 E HA -0.299 4.092 4.350 0.069 0.000 0.196 7 E C 1.467 178.100 176.600 0.054 0.000 1.008 7 E CA 2.848 59.281 56.400 0.055 0.000 0.852 7 E CB -0.626 29.102 29.700 0.047 0.000 0.783 7 E HN 0.563 8.947 8.360 0.040 0.000 0.505 8 L N 0.843 122.089 121.223 0.038 0.000 2.044 8 L HA -0.155 4.222 4.340 0.062 0.000 0.205 8 L C 1.410 178.298 176.870 0.031 0.000 1.075 8 L CA 2.945 57.809 54.840 0.040 0.000 0.747 8 L CB -0.694 41.378 42.059 0.023 0.000 0.903 8 L HN -0.195 8.009 8.230 0.025 0.041 0.435 9 E N -0.006 120.181 120.200 -0.022 0.000 2.048 9 E HA -0.519 3.772 4.350 -0.099 0.000 0.202 9 E C 2.373 179.011 176.600 0.063 0.000 1.021 9 E CA 3.695 60.056 56.400 -0.064 0.000 0.825 9 E CB -0.375 29.165 29.700 -0.266 0.000 0.756 9 E HN -0.048 8.290 8.360 -0.038 0.000 0.454 10 K N -2.536 117.933 120.400 0.114 0.000 2.074 10 K HA -0.371 4.037 4.320 0.147 0.000 0.209 10 K C 2.396 179.062 176.600 0.110 0.000 1.048 10 K CA 2.664 59.025 56.287 0.124 0.000 0.926 10 K CB -0.645 31.921 32.500 0.109 0.000 0.713 10 K HN 0.152 8.470 8.250 0.114 0.000 0.444 11 A N -0.291 122.593 122.820 0.106 0.000 1.902 11 A HA -0.190 4.205 4.320 0.125 0.000 0.217 11 A C 2.326 180.023 177.584 0.189 0.000 1.181 11 A CA 3.118 55.234 52.037 0.132 0.000 0.623 11 A CB -0.839 18.233 19.000 0.121 0.000 0.818 11 A HN 0.187 8.206 8.150 0.091 0.185 0.443 12 V N -0.754 119.266 119.914 0.177 0.000 2.392 12 V HA -0.485 3.844 4.120 0.348 0.000 0.249 12 V C 2.324 178.487 176.094 0.115 0.000 1.059 12 V CA 4.300 66.701 62.300 0.169 0.000 1.051 12 V CB -0.627 31.208 31.823 0.021 0.000 0.658 12 V HN 0.115 8.382 8.190 0.128 0.000 0.455 13 I N -0.575 120.054 120.570 0.099 0.000 2.252 13 I HA -0.495 3.716 4.170 0.068 0.000 0.245 13 I C 1.932 178.123 176.117 0.124 0.000 1.102 13 I CA 4.364 65.721 61.300 0.095 0.000 1.385 13 I CB -0.239 37.822 38.000 0.102 0.000 1.064 13 I HN 0.016 8.284 8.210 0.096 0.000 0.414 14 V N 0.734 120.730 119.914 0.138 0.000 2.392 14 V HA -0.436 3.754 4.120 0.118 0.000 0.249 14 V C 2.265 178.465 176.094 0.177 0.000 1.059 14 V CA 4.320 66.704 62.300 0.139 0.000 1.051 14 V CB -1.008 30.890 31.823 0.124 0.000 0.658 14 V HN 0.390 8.475 8.190 0.134 0.185 0.455 15 L N -2.693 118.676 121.223 0.244 0.000 2.201 15 L HA -0.214 4.293 4.340 0.279 0.000 0.212 15 L C 2.312 179.359 176.870 0.294 0.000 1.105 15 L CA 2.286 57.325 54.840 0.331 0.000 0.775 15 L CB -1.563 40.871 42.059 0.625 0.000 0.913 15 L HN -0.341 8.042 8.230 0.255 0.000 0.440 16 V N -0.221 119.837 119.914 0.240 0.000 2.725 16 V HA -0.421 3.933 4.120 0.389 0.000 0.247 16 V C 1.404 177.697 176.094 0.333 0.000 1.058 16 V CA 4.003 66.480 62.300 0.295 0.000 1.080 16 V CB -0.001 31.926 31.823 0.173 0.000 0.713 16 V HN -0.064 8.070 8.190 0.198 0.174 0.465 17 E N 0.909 121.228 120.200 0.198 0.000 2.065 17 E HA -0.480 3.953 4.350 0.140 0.000 0.201 17 E C 2.064 178.781 176.600 0.195 0.000 1.016 17 E CA 3.693 60.191 56.400 0.164 0.000 0.818 17 E CB -0.498 29.271 29.700 0.115 0.000 0.749 17 E HN 0.467 8.923 8.360 0.160 0.000 0.453 18 N N -1.817 116.982 118.700 0.165 0.000 2.188 18 N HA -0.248 4.563 4.740 0.118 0.000 0.184 18 N C 2.070 177.569 175.510 -0.019 0.000 1.018 18 N CA 3.509 56.619 53.050 0.100 0.000 0.858 18 N CB 0.103 38.647 38.487 0.094 0.000 0.989 18 N HN -0.666 7.812 8.380 0.164 0.000 0.426 19 F N 2.837 122.675 119.950 -0.186 0.000 2.046 19 F HA -0.456 3.499 4.527 -0.953 0.000 0.297 19 F C 1.142 176.880 175.800 -0.104 0.000 1.123 19 F CA 4.408 62.187 58.000 -0.368 0.000 1.199 19 F CB 0.025 38.934 39.000 -0.150 0.000 0.972 19 F HN -0.477 7.879 8.300 0.211 0.071 0.474 20 Y N -2.577 117.776 120.300 0.088 0.000 2.200 20 Y HA -0.495 4.031 4.550 -0.040 0.000 0.290 20 Y C 2.377 178.272 175.900 -0.009 0.000 1.137 20 Y CA 3.777 61.903 58.100 0.043 0.000 1.163 20 Y CB -0.315 38.235 38.460 0.150 0.000 0.988 20 Y HN -0.037 8.650 8.280 0.679 0.000 0.518 21 K N -0.089 120.429 120.400 0.197 0.000 2.034 21 K HA -0.534 3.895 4.320 0.182 0.000 0.214 21 K C 1.226 177.959 176.600 0.222 0.000 1.051 21 K CA 3.847 60.254 56.287 0.200 0.000 0.931 21 K CB -0.113 32.521 32.500 0.222 0.000 0.715 21 K HN 0.369 8.759 8.250 0.234 0.000 0.446 22 Y N -1.644 118.645 120.300 -0.019 0.000 2.201 22 Y HA -0.283 4.330 4.550 0.105 0.000 0.292 22 Y C 1.572 177.369 175.900 -0.171 0.000 1.119 22 Y CA 3.243 61.306 58.100 -0.062 0.000 1.127 22 Y CB 0.841 39.207 38.460 -0.156 0.000 1.019 22 Y HN -0.501 7.865 8.280 0.144 0.000 0.514 23 V N -2.967 116.764 119.914 -0.305 0.000 2.237 23 V HA -0.584 3.275 4.120 -0.434 0.000 0.245 23 V C 1.308 177.197 176.094 -0.342 0.000 1.046 23 V CA 3.691 65.720 62.300 -0.452 0.000 1.007 23 V CB 0.233 31.581 31.823 -0.793 0.000 0.638 23 V HN 0.112 8.004 8.190 -0.325 0.103 0.445 24 S N -1.520 114.030 115.700 -0.251 0.000 2.288 24 S HA -0.277 4.105 4.470 -0.147 0.000 0.174 24 S C 1.311 175.826 174.600 -0.141 0.000 1.328 24 S CA 2.041 60.156 58.200 -0.142 0.000 2.112 24 S CB 0.200 63.378 63.200 -0.036 0.000 0.609 24 S HN -0.643 7.512 8.310 -0.257 0.000 0.358 25 K N 0.570 120.907 120.400 -0.105 0.000 2.030 25 K HA -0.342 3.880 4.320 -0.163 0.000 0.222 25 K C 1.303 177.737 176.600 -0.276 0.000 1.056 25 K CA 2.331 58.510 56.287 -0.181 0.000 0.957 25 K CB 0.190 32.578 32.500 -0.186 0.000 0.727 25 K HN -0.179 8.040 8.250 -0.052 0.000 0.452 26 Y N -0.913 119.302 120.300 -0.142 0.000 2.632 26 Y HA -0.158 4.321 4.550 -0.118 0.000 0.329 26 Y C -0.293 175.441 175.900 -0.276 0.000 1.174 26 Y CA 0.324 58.315 58.100 -0.182 0.000 1.469 26 Y CB -0.026 38.336 38.460 -0.163 0.000 1.242 26 Y HN -0.588 7.682 8.280 -0.016 0.000 0.540 27 S N 2.873 118.530 115.700 -0.072 0.000 3.116 27 S HA -0.379 4.028 4.470 -0.106 0.000 0.373 27 S C -0.428 174.089 174.600 -0.138 0.000 1.193 27 S CA 0.784 58.921 58.200 -0.106 0.000 0.972 27 S CB 0.449 63.606 63.200 -0.071 0.000 0.671 27 S HN 0.093 8.421 8.310 0.029 0.000 0.488 28 L N 2.161 123.313 121.223 -0.119 0.000 0.653 28 L HA -0.228 4.059 4.340 -0.089 0.000 0.357 28 L C -0.768 176.031 176.870 -0.117 0.000 1.005 28 L CA 0.535 55.314 54.840 -0.103 0.000 1.221 28 L CB 0.787 42.796 42.059 -0.083 0.000 0.046 28 L HN 0.380 8.544 8.230 -0.110 0.000 0.116 29 V N 2.890 122.750 119.914 -0.091 0.000 3.212 29 V HA 0.033 4.086 4.120 -0.112 0.000 0.244 29 V C 0.899 176.952 176.094 -0.069 0.000 1.151 29 V CA 1.525 63.775 62.300 -0.084 0.000 1.119 29 V CB 0.085 31.875 31.823 -0.054 0.000 0.838 29 V HN 0.327 8.472 8.190 -0.075 0.000 0.470 30 K N 0.509 120.876 120.400 -0.054 0.000 2.515 30 K HA -0.126 4.172 4.320 -0.036 0.000 0.196 30 K C -0.433 176.137 176.600 -0.049 0.000 1.038 30 K CA 1.139 57.401 56.287 -0.043 0.000 0.967 30 K CB -0.470 32.011 32.500 -0.031 0.000 0.780 30 K HN -0.125 8.094 8.250 -0.052 0.000 0.483 31 N N -4.194 114.466 118.700 -0.067 0.000 6.494 31 N HA -0.156 4.520 4.740 -0.105 0.000 0.182 31 N C -2.212 173.251 175.510 -0.079 0.000 0.932 31 N CA 0.452 53.455 53.050 -0.078 0.000 1.309 31 N CB -0.867 37.588 38.487 -0.055 0.000 1.552 31 N HN -0.333 7.913 8.380 -0.077 0.088 1.075 32 K N 2.595 122.926 120.400 -0.114 0.000 2.426 32 K HA 0.455 4.719 4.320 -0.093 0.000 0.251 32 K C -2.023 174.444 176.600 -0.222 0.000 0.941 32 K CA -2.197 54.015 56.287 -0.125 0.000 0.808 32 K CB 3.027 35.469 32.500 -0.097 0.000 1.265 32 K HN -0.329 7.837 8.250 -0.140 0.000 0.432 33 I N -4.549 115.896 120.570 -0.208 0.000 3.266 33 I HA 0.122 3.945 4.170 -0.579 0.000 0.317 33 I C -1.957 174.125 176.117 -0.058 0.000 1.352 33 I CA -0.962 60.178 61.300 -0.267 0.000 0.908 33 I CB 2.245 40.160 38.000 -0.141 0.000 1.302 33 I HN -0.155 7.982 8.210 -0.121 0.000 0.507 34 S N -1.690 114.067 115.700 0.095 0.000 2.697 34 S HA 0.150 4.676 4.470 0.093 0.000 0.313 34 S C -1.269 173.471 174.600 0.235 0.000 0.954 34 S CA 0.119 58.394 58.200 0.125 0.000 0.831 34 S CB 1.851 65.091 63.200 0.067 0.000 1.030 34 S HN 0.085 8.547 8.310 0.254 0.000 0.466 35 K N 3.248 123.767 120.400 0.199 0.000 2.442 35 K HA -0.252 4.334 4.320 0.443 0.000 0.198 35 K C 1.495 178.186 176.600 0.152 0.000 1.044 35 K CA 2.135 58.560 56.287 0.231 0.000 0.948 35 K CB 0.122 32.690 32.500 0.112 0.000 0.762 35 K HN 0.308 8.636 8.250 0.130 0.000 0.472 36 S N 2.244 118.014 115.700 0.116 0.000 2.363 36 S HA -0.283 4.218 4.470 0.052 0.000 0.218 36 S C 2.204 176.876 174.600 0.120 0.000 1.035 36 S CA 2.788 61.039 58.200 0.086 0.000 1.043 36 S CB -1.052 62.185 63.200 0.062 0.000 0.986 36 S HN -0.146 8.170 8.310 0.114 0.063 0.423 37 S N 3.246 119.043 115.700 0.162 0.000 2.442 37 S HA -0.135 4.534 4.470 0.116 -0.131 0.236 37 S C 1.807 176.578 174.600 0.285 0.000 1.007 37 S CA 2.856 61.171 58.200 0.191 0.000 0.965 37 S CB -0.445 62.865 63.200 0.183 0.000 0.773 37 S HN -0.295 8.105 8.310 0.150 0.000 0.504 38 F N 3.714 123.725 119.950 0.101 0.000 2.126 38 F HA -0.193 4.083 4.527 -0.419 0.000 0.299 38 F C 1.302 177.017 175.800 -0.142 0.000 1.096 38 F CA 2.107 60.001 58.000 -0.177 0.000 1.255 38 F CB -0.414 38.447 39.000 -0.231 0.000 0.997 38 F HN -0.210 8.213 8.300 0.399 0.117 0.479 39 R N -1.211 119.348 120.500 0.097 0.000 2.092 39 R HA -0.408 3.878 4.340 -0.090 0.000 0.231 39 R C 2.094 178.396 176.300 0.004 0.000 1.119 39 R CA 2.842 58.931 56.100 -0.018 0.000 0.970 39 R CB -0.635 29.643 30.300 -0.036 0.000 0.864 39 R HN -0.472 7.876 8.270 0.130 0.000 0.440 40 E N 0.231 120.451 120.200 0.033 0.000 2.047 40 E HA -0.282 4.065 4.350 -0.004 0.000 0.191 40 E C 2.183 178.788 176.600 0.008 0.000 0.987 40 E CA 2.957 59.365 56.400 0.014 0.000 0.799 40 E CB -0.053 29.659 29.700 0.019 0.000 0.752 40 E HN -0.748 7.571 8.360 0.064 0.079 0.449 41 M N 0.774 120.395 119.600 0.036 0.000 2.082 41 M HA -0.365 4.100 4.480 -0.025 0.000 0.258 41 M C 1.982 178.306 176.300 0.039 0.000 1.069 41 M CA 3.349 58.663 55.300 0.023 0.000 1.102 41 M CB -0.252 32.374 32.600 0.043 0.000 1.336 41 M HN 0.273 8.494 8.290 0.077 0.115 0.404 42 L N -3.838 117.423 121.223 0.064 0.000 2.191 42 L HA -0.370 4.007 4.340 0.061 0.000 0.212 42 L C 2.307 179.171 176.870 -0.011 0.000 1.103 42 L CA 2.780 57.642 54.840 0.037 0.000 0.769 42 L CB -0.810 41.253 42.059 0.007 0.000 0.908 42 L HN -0.112 8.176 8.230 0.096 0.000 0.438 43 Q N -1.778 118.008 119.800 -0.025 0.000 2.331 43 Q HA -0.251 4.050 4.340 -0.065 0.000 0.203 43 Q C 2.142 178.105 176.000 -0.062 0.000 0.944 43 Q CA 2.497 58.271 55.803 -0.050 0.000 0.892 43 Q CB -0.151 28.561 28.738 -0.044 0.000 0.983 43 Q HN -0.574 7.543 8.270 -0.012 0.146 0.482 44 K N 0.179 120.553 120.400 -0.043 0.000 2.002 44 K HA -0.325 3.964 4.320 -0.052 0.000 0.209 44 K C 2.943 179.516 176.600 -0.045 0.000 1.048 44 K CA 3.699 59.960 56.287 -0.044 0.000 0.930 44 K CB -0.030 32.450 32.500 -0.034 0.000 0.714 44 K HN 0.008 8.152 8.250 -0.029 0.088 0.438 45 E N -3.097 117.092 120.200 -0.018 0.000 2.230 45 E HA -0.141 4.216 4.350 0.013 0.000 0.192 45 E C 1.254 177.847 176.600 -0.012 0.000 0.987 45 E CA 0.974 57.377 56.400 0.006 0.000 0.841 45 E CB 0.623 30.349 29.700 0.043 0.000 0.783 45 E HN -0.515 7.842 8.360 -0.005 0.000 0.481 46 L N -1.170 120.029 121.223 -0.040 0.000 3.048 46 L HA 0.282 4.602 4.340 -0.033 0.000 0.234 46 L C -0.513 176.267 176.870 -0.151 0.000 1.318 46 L CA -1.526 53.278 54.840 -0.060 0.000 1.109 46 L CB -1.373 40.665 42.059 -0.034 0.000 1.480 46 L HN -0.222 7.885 8.230 -0.038 0.100 0.495 47 N N -0.011 118.502 118.700 -0.312 0.000 2.519 47 N HA -0.239 4.403 4.740 -0.286 -0.074 0.186 47 N C -0.154 174.992 175.510 -0.607 0.000 1.062 47 N CA 1.888 54.629 53.050 -0.515 0.000 0.910 47 N CB 0.398 38.492 38.487 -0.655 0.000 0.958 47 N HN -0.019 8.126 8.380 -0.273 0.072 0.445 48 H N -5.918 113.152 119.070 -0.000 0.000 3.583 48 H HA 0.026 4.580 4.556 -0.003 0.000 0.251 48 H C 0.277 175.602 175.328 -0.006 0.000 1.060 48 H CA 0.051 56.098 56.048 -0.002 0.000 1.159 48 H CB 0.785 30.547 29.762 -0.000 0.000 1.496 48 H HN -0.302 7.765 8.280 -0.287 0.041 0.540 49 M N 0.140 119.784 119.600 0.073 0.000 2.149 49 M HA -0.198 4.312 4.480 0.049 0.000 0.261 49 M C -0.314 175.995 176.300 0.015 0.000 1.064 49 M CA 1.651 56.974 55.300 0.038 0.000 1.102 49 M CB 0.471 33.078 32.600 0.012 0.000 1.369 49 M HN -0.192 8.124 8.290 0.044 0.000 0.408 50 L N -7.969 113.254 121.223 -0.001 0.000 2.307 50 L HA 0.357 4.829 4.340 -0.010 -0.138 0.282 50 L C 0.014 176.884 176.870 -0.001 0.000 1.051 50 L CA -0.881 53.953 54.840 -0.011 0.000 0.804 50 L CB 1.457 43.499 42.059 -0.030 0.000 1.197 50 L HN -0.657 7.529 8.230 -0.007 0.040 0.431 51 S N 0.607 116.307 115.700 -0.001 0.000 2.528 51 S HA -0.059 4.421 4.470 0.017 0.000 0.219 51 S C -0.024 174.577 174.600 0.002 0.000 0.985 51 S CA 0.947 59.151 58.200 0.006 0.000 0.914 51 S CB 0.811 64.013 63.200 0.004 0.000 0.776 51 S HN 0.504 9.182 8.310 -0.006 -0.372 0.526 52 D N -1.220 119.176 120.400 -0.007 0.000 2.807 52 D HA 0.058 4.694 4.640 -0.007 0.000 0.279 52 D C -0.324 175.966 176.300 -0.017 0.000 1.247 52 D CA -0.198 53.796 54.000 -0.009 0.000 0.749 52 D CB 0.766 41.562 40.800 -0.007 0.000 1.264 52 D HN -0.606 7.705 8.370 -0.011 0.052 0.421 53 T N 2.037 116.581 114.554 -0.017 0.000 2.668 53 T HA -0.468 3.868 4.350 -0.024 0.000 0.265 53 T C 1.782 176.469 174.700 -0.022 0.000 1.041 53 T CA 4.427 66.516 62.100 -0.020 0.000 1.160 53 T CB -0.152 68.707 68.868 -0.015 0.000 0.857 53 T HN 0.221 8.453 8.240 -0.013 0.000 0.455 54 G N 0.313 109.102 108.800 -0.018 0.000 2.480 54 G HA2 -0.344 3.605 3.960 -0.019 0.000 0.216 54 G HA3 -0.344 3.607 3.960 -0.016 0.000 0.216 54 G C 0.648 175.535 174.900 -0.023 0.000 1.200 54 G CA 2.101 47.189 45.100 -0.019 0.000 0.782 54 G HN 0.162 8.859 8.290 -0.015 -0.416 0.554 55 N N 0.867 119.554 118.700 -0.022 0.000 2.289 55 N HA -0.258 4.466 4.740 -0.027 0.000 0.184 55 N C 2.333 177.821 175.510 -0.037 0.000 1.016 55 N CA 2.114 55.148 53.050 -0.027 0.000 0.872 55 N CB -0.012 38.462 38.487 -0.022 0.000 0.973 55 N HN -0.100 8.269 8.380 -0.019 0.000 0.433 56 R N 0.246 120.724 120.500 -0.038 0.000 2.117 56 R HA -0.310 3.998 4.340 -0.053 0.000 0.243 56 R C 1.806 178.073 176.300 -0.055 0.000 1.143 56 R CA 2.690 58.761 56.100 -0.048 0.000 0.968 56 R CB -0.428 29.847 30.300 -0.043 0.000 0.863 56 R HN -0.017 8.124 8.270 -0.032 0.110 0.444 57 K N -1.286 119.086 120.400 -0.047 0.000 2.211 57 K HA -0.251 4.196 4.320 -0.053 -0.159 0.204 57 K C 1.932 178.498 176.600 -0.057 0.000 1.047 57 K CA 3.012 59.270 56.287 -0.049 0.000 0.935 57 K CB -0.716 31.761 32.500 -0.038 0.000 0.728 57 K HN -0.591 7.626 8.250 -0.039 0.009 0.452 58 A N -1.532 121.255 122.820 -0.055 0.000 1.877 58 A HA -0.176 4.111 4.320 -0.056 0.000 0.216 58 A C 1.846 179.381 177.584 -0.081 0.000 1.186 58 A CA 2.990 54.992 52.037 -0.060 0.000 0.620 58 A CB -0.939 18.030 19.000 -0.051 0.000 0.822 58 A HN -0.326 7.646 8.150 -0.049 0.148 0.443 59 A N -2.361 120.404 122.820 -0.091 0.000 1.970 59 A HA -0.257 3.980 4.320 -0.139 0.000 0.216 59 A C 1.339 178.832 177.584 -0.152 0.000 1.170 59 A CA 2.210 54.171 52.037 -0.127 0.000 0.645 59 A CB -0.376 18.552 19.000 -0.120 0.000 0.816 59 A HN -0.428 7.589 8.150 -0.079 0.086 0.447 60 D N -0.928 119.400 120.400 -0.120 0.000 2.117 60 D HA -0.352 4.203 4.640 -0.142 0.000 0.197 60 D C 2.171 178.401 176.300 -0.117 0.000 0.987 60 D CA 3.775 57.704 54.000 -0.118 0.000 0.829 60 D CB -0.561 40.189 40.800 -0.083 0.000 0.961 60 D HN 0.124 8.344 8.370 -0.096 0.092 0.460 61 K N 0.019 120.360 120.400 -0.098 0.000 2.063 61 K HA -0.259 4.015 4.320 -0.076 0.000 0.208 61 K C 2.291 178.827 176.600 -0.106 0.000 1.048 61 K CA 2.969 59.204 56.287 -0.086 0.000 0.928 61 K CB -0.139 32.320 32.500 -0.068 0.000 0.713 61 K HN -0.214 7.984 8.250 -0.088 0.000 0.442 62 L N -1.128 120.015 121.223 -0.133 0.000 2.005 62 L HA -0.319 3.946 4.340 -0.124 0.000 0.207 62 L C 2.183 178.917 176.870 -0.227 0.000 1.072 62 L CA 2.936 57.680 54.840 -0.160 0.000 0.744 62 L CB 0.060 42.018 42.059 -0.168 0.000 0.895 62 L HN -0.843 7.225 8.230 -0.131 0.083 0.433 63 I N -2.268 118.118 120.570 -0.306 0.000 2.248 63 I HA -0.626 3.170 4.170 -0.623 0.000 0.248 63 I C 2.034 178.004 176.117 -0.244 0.000 1.107 63 I CA 3.961 65.015 61.300 -0.409 0.000 1.373 63 I CB -0.333 37.416 38.000 -0.417 0.000 1.055 63 I HN 0.093 8.135 8.210 -0.281 0.000 0.418 64 Q N -1.479 118.223 119.800 -0.163 0.000 1.994 64 Q HA -0.342 3.940 4.340 -0.096 0.000 0.198 64 Q C 1.232 177.178 176.000 -0.091 0.000 0.976 64 Q CA 2.875 58.614 55.803 -0.107 0.000 0.828 64 Q CB 0.319 29.006 28.738 -0.083 0.000 0.894 64 Q HN -0.009 8.154 8.270 -0.161 0.011 0.432 65 N N -1.586 117.061 118.700 -0.088 0.000 2.309 65 N HA -0.201 4.511 4.740 -0.047 0.000 0.182 65 N C 2.776 178.253 175.510 -0.054 0.000 1.018 65 N CA 2.192 55.205 53.050 -0.061 0.000 0.876 65 N CB 0.392 38.844 38.487 -0.057 0.000 0.972 65 N HN -0.367 7.846 8.380 -0.100 0.107 0.434 66 L N -0.196 120.982 121.223 -0.076 0.000 1.925 66 L HA -0.210 4.116 4.340 -0.024 0.000 0.214 66 L C 0.687 177.547 176.870 -0.017 0.000 1.091 66 L CA 3.204 58.016 54.840 -0.048 0.000 0.768 66 L CB -0.550 41.459 42.059 -0.084 0.000 0.887 66 L HN 0.197 8.329 8.230 -0.117 0.027 0.433 67 D N -2.567 117.823 120.400 -0.018 0.000 2.652 67 D HA -0.080 4.731 4.640 0.009 -0.166 0.247 67 D C 1.205 177.472 176.300 -0.055 0.000 1.232 67 D CA 1.094 55.086 54.000 -0.013 0.000 0.863 67 D CB -1.429 39.378 40.800 0.012 0.000 1.023 67 D HN 0.257 8.608 8.370 -0.032 0.000 0.474 68 A N 0.527 123.325 122.820 -0.037 0.000 2.070 68 A HA -0.218 4.081 4.320 -0.035 0.000 0.220 68 A C 0.144 177.738 177.584 0.016 0.000 1.159 68 A CA 1.730 53.755 52.037 -0.020 0.000 0.656 68 A CB 0.095 19.087 19.000 -0.013 0.000 0.800 68 A HN -0.178 7.808 8.150 -0.028 0.146 0.453 69 N N -1.466 117.249 118.700 0.025 0.000 2.412 69 N HA -0.252 4.529 4.740 0.068 0.000 0.279 69 N C -0.261 175.297 175.510 0.081 0.000 1.287 69 N CA 0.069 53.153 53.050 0.057 0.000 0.948 69 N CB -0.545 37.975 38.487 0.055 0.000 1.255 69 N HN -0.376 7.886 8.380 0.014 0.126 0.485 70 H N 7.350 126.434 119.070 0.023 0.000 2.983 70 H HA -0.087 4.484 4.556 0.026 0.000 0.222 70 H C -0.652 174.689 175.328 0.022 0.000 1.828 70 H CA -0.738 55.323 56.048 0.022 0.000 1.309 70 H CB -1.031 28.741 29.762 0.016 0.000 1.644 70 H HN 0.116 8.507 8.280 0.184 0.000 0.561 71 D N -1.296 119.216 120.400 0.186 0.000 2.234 71 D HA -0.077 4.627 4.640 0.107 0.000 0.205 71 D C 0.803 177.185 176.300 0.138 0.000 0.962 71 D CA 0.022 54.099 54.000 0.129 0.000 0.855 71 D CB 0.757 41.607 40.800 0.084 0.000 0.951 71 D HN -0.315 8.052 8.370 0.135 0.084 0.500 72 G N 0.723 109.618 108.800 0.159 0.000 2.153 72 G HA2 -0.541 3.474 3.960 0.092 0.000 0.252 72 G HA3 -0.541 3.489 3.960 0.117 0.000 0.252 72 G C -1.328 173.604 174.900 0.053 0.000 0.994 72 G CA 0.497 45.662 45.100 0.108 0.000 0.698 72 G HN 0.152 8.532 8.290 0.150 0.000 0.521 73 R N -2.609 117.923 120.500 0.053 0.000 2.807 73 R HA 0.344 4.688 4.340 0.006 0.000 0.276 73 R C -1.239 175.100 176.300 0.065 0.000 0.979 73 R CA -1.931 54.189 56.100 0.034 0.000 0.928 73 R CB 2.703 33.018 30.300 0.025 0.000 1.191 73 R HN -0.417 8.213 8.270 0.070 -0.318 0.471 74 I N 0.745 121.354 120.570 0.065 0.000 2.354 74 I HA 0.138 4.570 4.170 0.163 -0.164 0.292 74 I C -0.658 175.611 176.117 0.254 0.000 0.989 74 I CA -1.922 59.469 61.300 0.151 0.000 1.188 74 I CB -0.377 37.680 38.000 0.095 0.000 1.342 74 I HN 0.188 8.406 8.210 0.013 0.000 0.457 75 S N 5.979 121.864 115.700 0.308 0.000 2.638 75 S HA 0.354 4.906 4.470 0.136 0.000 0.298 75 S C 0.473 175.230 174.600 0.262 0.000 1.111 75 S CA -1.224 57.108 58.200 0.221 0.000 1.027 75 S CB 2.111 65.376 63.200 0.108 0.000 1.064 75 S HN 0.365 9.157 8.310 0.253 -0.330 0.525 76 F N 1.776 121.671 119.950 -0.091 0.000 2.032 76 F HA -0.410 3.360 4.527 -1.261 0.000 0.297 76 F C 1.939 177.679 175.800 -0.100 0.000 1.125 76 F CA 4.324 62.026 58.000 -0.497 0.000 1.202 76 F CB -0.477 38.238 39.000 -0.475 0.000 0.958 76 F HN 0.409 8.324 8.300 -0.642 0.000 0.491 77 D N -3.609 116.915 120.400 0.208 0.000 2.323 77 D HA -0.085 4.711 4.640 0.261 0.000 0.209 77 D C 1.930 178.411 176.300 0.302 0.000 0.973 77 D CA 1.984 56.124 54.000 0.233 0.000 0.874 77 D CB -0.568 40.321 40.800 0.147 0.000 0.930 77 D HN 0.140 8.638 8.370 0.212 0.000 0.521 78 E N 0.846 121.212 120.200 0.277 0.000 2.106 78 E HA -0.330 4.135 4.350 0.190 0.000 0.192 78 E C 2.158 178.945 176.600 0.312 0.000 0.984 78 E CA 2.853 59.403 56.400 0.249 0.000 0.806 78 E CB 0.033 29.861 29.700 0.213 0.000 0.750 78 E HN -0.595 7.773 8.360 0.272 0.155 0.458 79 Y N -0.558 119.974 120.300 0.386 0.000 2.352 79 Y HA -0.291 4.576 4.550 0.528 0.000 0.292 79 Y C 1.696 177.873 175.900 0.461 0.000 1.136 79 Y CA 3.468 61.855 58.100 0.479 0.000 1.227 79 Y CB 0.190 39.014 38.460 0.606 0.000 0.991 79 Y HN 0.005 8.642 8.280 0.594 0.000 0.545 80 W N -1.589 119.902 121.300 0.318 0.000 2.418 80 W HA -0.190 4.607 4.660 0.228 0.000 0.319 80 W C 2.045 178.636 176.519 0.120 0.000 1.183 80 W CA 2.892 60.357 57.345 0.201 0.000 1.327 80 W CB 0.038 29.586 29.460 0.147 0.000 1.163 80 W HN -0.622 7.806 8.180 0.665 0.151 0.479 81 T N 1.414 116.111 114.554 0.239 0.000 2.778 81 T HA -0.471 3.915 4.350 0.060 0.000 0.269 81 T C 2.279 176.985 174.700 0.010 0.000 1.050 81 T CA 4.021 66.177 62.100 0.093 0.000 1.137 81 T CB -0.362 68.564 68.868 0.096 0.000 0.860 81 T HN 0.043 8.472 8.240 0.316 0.000 0.468 82 L N 0.784 122.009 121.223 0.004 0.000 1.997 82 L HA -0.236 4.011 4.340 -0.156 0.000 0.216 82 L C 0.965 177.760 176.870 -0.125 0.000 1.074 82 L CA 3.236 58.006 54.840 -0.115 0.000 0.763 82 L CB -0.858 41.094 42.059 -0.177 0.000 0.890 82 L HN -0.701 7.559 8.230 0.080 0.018 0.434 83 I N -4.153 116.368 120.570 -0.082 0.000 3.645 83 I HA 0.027 4.129 4.170 -0.113 0.000 0.300 83 I C 1.655 177.678 176.117 -0.156 0.000 1.260 83 I CA 0.543 61.778 61.300 -0.108 0.000 1.365 83 I CB 0.857 38.825 38.000 -0.054 0.000 1.077 83 I HN -0.462 7.736 8.210 -0.021 0.000 0.439 84 G N 1.046 109.736 108.800 -0.183 0.000 2.422 84 G HA2 -0.378 3.442 3.960 -0.232 0.000 0.218 84 G HA3 -0.378 3.486 3.960 -0.159 0.000 0.218 84 G C 0.093 174.930 174.900 -0.106 0.000 1.146 84 G CA 2.409 47.402 45.100 -0.178 0.000 0.769 84 G HN 0.510 8.604 8.290 -0.151 0.105 0.547 85 G N -0.791 107.959 108.800 -0.083 0.000 2.471 85 G HA2 -0.040 3.886 3.960 -0.057 0.000 0.219 85 G HA3 -0.040 3.880 3.960 -0.068 0.000 0.219 85 G C 0.512 175.367 174.900 -0.075 0.000 1.125 85 G CA 0.229 45.286 45.100 -0.070 0.000 0.775 85 G HN -0.283 7.960 8.290 -0.078 0.000 0.548 86 I N -0.375 120.142 120.570 -0.088 0.000 2.353 86 I HA -0.259 3.868 4.170 -0.071 0.000 0.248 86 I C 0.962 177.039 176.117 -0.068 0.000 1.119 86 I CA 2.142 63.395 61.300 -0.078 0.000 1.417 86 I CB 0.307 38.257 38.000 -0.084 0.000 1.078 86 I HN -0.888 7.097 8.210 -0.101 0.164 0.421 87 T N 2.153 116.657 114.554 -0.083 0.000 4.309 87 T HA -0.161 4.152 4.350 -0.061 0.000 0.242 87 T C -0.518 174.145 174.700 -0.062 0.000 1.142 87 T CA 1.408 63.460 62.100 -0.079 0.000 1.042 87 T CB -1.333 67.463 68.868 -0.120 0.000 1.366 87 T HN -0.215 7.878 8.240 -0.102 0.086 0.942 88 G N 1.806 110.579 108.800 -0.045 0.000 3.361 88 G HA2 0.371 4.311 3.960 -0.033 0.000 0.200 88 G HA3 0.371 4.309 3.960 -0.037 0.000 0.200 88 G C -1.678 173.207 174.900 -0.025 0.000 1.355 88 G CA 1.459 46.538 45.100 -0.035 0.000 0.798 88 G HN -0.032 8.150 8.290 -0.045 0.081 0.803 89 P HA -0.059 4.351 4.420 -0.016 0.000 0.215 89 P C 1.600 178.893 177.300 -0.012 0.000 1.157 89 P CA 2.184 65.273 63.100 -0.019 0.000 0.863 89 P CB -0.002 31.684 31.700 -0.023 0.000 0.787 90 I N -4.499 116.062 120.570 -0.015 0.000 3.111 90 I HA -0.064 4.106 4.170 -0.001 0.000 0.272 90 I C 0.896 177.014 176.117 0.002 0.000 1.268 90 I CA 1.082 62.378 61.300 -0.006 0.000 1.467 90 I CB -1.598 36.397 38.000 -0.009 0.000 1.087 90 I HN -0.598 7.599 8.210 -0.022 0.000 0.467 91 A N 0.191 123.009 122.820 -0.003 0.000 2.070 91 A HA -0.313 4.014 4.320 0.012 0.000 0.220 91 A C 1.188 178.794 177.584 0.038 0.000 1.159 91 A CA 2.692 54.734 52.037 0.009 0.000 0.656 91 A CB -0.976 18.019 19.000 -0.007 0.000 0.800 91 A HN 0.441 8.407 8.150 -0.013 0.177 0.453 92 K N -1.622 118.796 120.400 0.030 0.000 2.009 92 K HA -0.292 4.067 4.320 0.066 0.000 0.210 92 K C 1.795 178.441 176.600 0.077 0.000 1.049 92 K CA 2.934 59.252 56.287 0.052 0.000 0.929 92 K CB -0.558 31.957 32.500 0.026 0.000 0.714 92 K HN -0.658 7.582 8.250 0.012 0.017 0.440 93 L N -0.274 120.975 121.223 0.042 0.000 2.042 93 L HA -0.275 4.082 4.340 0.029 0.000 0.210 93 L C 1.901 178.785 176.870 0.023 0.000 1.076 93 L CA 2.823 57.681 54.840 0.029 0.000 0.749 93 L CB -0.701 41.368 42.059 0.015 0.000 0.893 93 L HN -0.665 7.582 8.230 0.028 0.000 0.432 94 I N -1.174 119.413 120.570 0.029 0.000 2.087 94 I HA -0.672 3.678 4.170 0.005 -0.177 0.240 94 I C 1.899 178.027 176.117 0.018 0.000 1.054 94 I CA 4.283 65.597 61.300 0.022 0.000 1.311 94 I CB -0.487 37.529 38.000 0.027 0.000 1.024 94 I HN -0.109 8.117 8.210 0.028 0.000 0.402 95 H N -0.362 118.704 119.070 -0.007 0.000 2.357 95 H HA -0.515 4.038 4.556 -0.004 0.000 0.296 95 H C 2.072 177.398 175.328 -0.004 0.000 1.108 95 H CA 4.726 60.771 56.048 -0.005 0.000 1.273 95 H CB 0.142 29.901 29.762 -0.006 0.000 1.367 95 H HN -0.342 8.033 8.280 0.158 0.000 0.498 96 E N -1.036 119.042 120.200 -0.204 0.000 2.038 96 E HA -0.415 3.771 4.350 -0.274 0.000 0.195 96 E C 2.676 179.172 176.600 -0.173 0.000 1.000 96 E CA 3.269 59.557 56.400 -0.186 0.000 0.803 96 E CB -0.414 29.274 29.700 -0.021 0.000 0.750 96 E HN -0.572 7.709 8.360 0.021 0.093 0.448 97 Q N -1.687 118.048 119.800 -0.107 0.000 2.062 97 Q HA -0.417 3.883 4.340 -0.065 0.000 0.209 97 Q C 2.672 178.610 176.000 -0.103 0.000 0.996 97 Q CA 3.170 58.924 55.803 -0.081 0.000 0.859 97 Q CB -0.203 28.506 28.738 -0.048 0.000 0.920 97 Q HN -0.094 8.133 8.270 -0.072 0.000 0.415 98 E N -2.127 117.993 120.200 -0.133 0.000 2.122 98 E HA -0.128 4.181 4.350 -0.067 0.000 0.190 98 E C 2.918 179.437 176.600 -0.135 0.000 0.977 98 E CA 2.109 58.446 56.400 -0.105 0.000 0.820 98 E CB -0.280 29.377 29.700 -0.072 0.000 0.770 98 E HN -0.444 7.749 8.360 -0.148 0.079 0.462 99 Q N 0.191 119.836 119.800 -0.258 0.000 2.364 99 Q HA -0.212 4.050 4.340 -0.131 0.000 0.209 99 Q C 1.594 177.518 176.000 -0.126 0.000 0.977 99 Q CA 2.432 58.102 55.803 -0.222 0.000 0.885 99 Q CB -0.667 27.824 28.738 -0.412 0.000 0.941 99 Q HN 0.413 8.438 8.270 -0.409 0.000 0.464 100 Q N -2.559 117.171 119.800 -0.116 0.000 2.356 100 Q HA 0.153 4.461 4.340 -0.054 0.000 0.205 100 Q C -0.281 175.689 176.000 -0.051 0.000 0.901 100 Q CA -0.895 54.866 55.803 -0.069 0.000 0.938 100 Q CB 0.516 29.215 28.738 -0.064 0.000 1.081 100 Q HN -0.451 7.590 8.270 -0.146 0.141 0.517 101 S N -2.657 113.010 115.700 -0.055 0.000 3.521 101 S HA -0.337 4.169 4.470 -0.039 -0.059 0.328 101 S C -0.479 174.103 174.600 -0.032 0.000 1.165 101 S CA 1.425 59.603 58.200 -0.038 0.000 0.941 101 S CB -1.344 61.840 63.200 -0.027 0.000 0.951 101 S HN -0.021 8.035 8.310 -0.075 0.209 0.539 102 S N -0.114 115.564 115.700 -0.037 0.000 3.200 102 S HA 0.153 4.607 4.470 -0.026 0.000 0.209 102 S C -0.872 173.710 174.600 -0.031 0.000 0.869 102 S CA 1.290 59.472 58.200 -0.031 0.000 0.820 102 S CB 1.732 64.913 63.200 -0.032 0.000 0.834 102 S HN -0.063 8.197 8.310 -0.047 0.021 0.622 103 S N 0.000 115.680 115.700 -0.034 0.000 2.498 103 S HA 0.000 4.449 4.470 -0.035 0.000 0.327 103 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 103 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 103 S HN 0.000 8.287 8.310 -0.038 0.000 0.517