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 2kjr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHSH GKSDFIKVNV SNSHNDAVAF EVKLAKDLTV AQLKTKLEIL DATA SEQUENCE TGGCAGTMKV QVFKGDTCVS TMDNNDAQLG YYANSDGLRL HVVDS 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 4.431 4.480 -0.082 0.000 0.227 1 M C 0.000 176.216 176.300 -0.139 0.000 1.140 1 M CA 0.000 55.228 55.300 -0.120 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.085 0.000 1.302 2 G N 0.289 109.001 108.800 -0.148 0.000 3.405 2 G HA2 -0.224 3.752 3.960 0.027 0.000 0.676 2 G HA3 -0.224 3.714 3.960 -0.036 0.000 0.676 2 G C -1.333 173.493 174.900 -0.123 0.000 1.039 2 G CA -0.669 44.392 45.100 -0.064 0.000 0.855 2 G HN 0.030 8.230 8.290 -0.149 0.000 0.443 3 H N 0.237 119.352 119.070 0.074 0.000 2.551 3 H HA 0.048 4.647 4.556 0.072 0.000 0.266 3 H C -0.053 175.367 175.328 0.154 0.000 0.964 3 H CA 0.602 56.703 56.048 0.088 0.000 1.180 3 H CB 0.574 30.375 29.762 0.066 0.000 1.408 3 H HN 0.086 8.504 8.280 0.230 0.000 0.563 4 H N -0.694 118.453 119.070 0.127 0.000 3.012 4 H HA 0.133 4.691 4.556 0.004 0.000 0.367 4 H C -1.539 173.802 175.328 0.021 0.000 1.211 4 H CA -0.810 55.250 56.048 0.019 0.000 1.139 4 H CB 1.364 31.090 29.762 -0.061 0.000 1.838 4 H HN -0.281 8.090 8.280 0.234 0.049 0.550 5 H N 1.546 119.974 119.070 -1.071 0.000 2.990 5 H HA 0.251 4.565 4.556 -0.403 0.000 0.343 5 H C -1.621 173.113 175.328 -0.991 0.000 1.270 5 H CA -1.000 54.626 56.048 -0.704 0.000 1.118 5 H CB 1.857 31.385 29.762 -0.389 0.000 1.861 5 H HN 0.193 7.285 8.280 -1.979 0.000 0.544 6 H N -1.990 116.823 119.070 -0.430 0.000 2.533 6 H HA 0.225 4.479 4.556 -0.502 0.000 0.343 6 H C -0.239 174.850 175.328 -0.397 0.000 1.160 6 H CA -0.614 55.193 56.048 -0.401 0.000 1.218 6 H CB 1.265 30.925 29.762 -0.170 0.000 1.566 6 H HN 0.277 8.538 8.280 -0.032 0.000 0.522 7 H N 3.012 122.072 119.070 -0.016 0.000 2.615 7 H HA -0.005 4.543 4.556 -0.013 0.000 0.363 7 H C 0.698 175.994 175.328 -0.053 0.000 1.148 7 H CA 0.459 56.499 56.048 -0.014 0.000 1.401 7 H CB 0.802 30.594 29.762 0.050 0.000 1.461 7 H HN 0.147 8.381 8.280 -0.076 0.000 0.588 8 H N 1.276 120.487 119.070 0.234 0.000 2.559 8 H HA -0.033 4.602 4.556 0.131 0.000 0.273 8 H C 0.339 175.770 175.328 0.170 0.000 1.000 8 H CA 0.678 56.824 56.048 0.163 0.000 1.195 8 H CB 0.436 30.276 29.762 0.130 0.000 1.368 8 H HN 0.161 8.618 8.280 0.296 0.000 0.592 9 S N -3.200 112.667 115.700 0.278 0.000 3.561 9 S HA -0.380 4.182 4.470 0.152 0.000 0.318 9 S C -0.413 174.300 174.600 0.188 0.000 1.181 9 S CA 0.232 58.544 58.200 0.187 0.000 0.916 9 S CB -0.423 62.858 63.200 0.136 0.000 0.966 9 S HN 0.076 8.503 8.310 0.310 0.069 0.550 10 H N 0.115 119.271 119.070 0.144 0.000 2.353 10 H HA -0.231 4.379 4.556 0.089 0.000 0.300 10 H C 0.888 176.264 175.328 0.080 0.000 1.090 10 H CA 2.436 58.546 56.048 0.103 0.000 1.327 10 H CB 0.374 30.195 29.762 0.098 0.000 1.383 10 H HN 0.007 8.488 8.280 0.376 0.024 0.508 11 G N -2.325 106.498 108.800 0.039 0.000 2.955 11 G HA2 -0.254 3.703 3.960 -0.004 0.000 0.230 11 G HA3 -0.254 3.634 3.960 -0.120 0.000 0.230 11 G C -1.031 173.887 174.900 0.031 0.000 1.587 11 G CA -0.470 44.610 45.100 -0.034 0.000 1.216 11 G HN -0.251 8.134 8.290 0.160 0.000 0.527 12 K N 4.469 124.875 120.400 0.010 0.000 2.412 12 K HA 0.044 4.400 4.320 0.061 0.000 0.281 12 K C -0.592 176.178 176.600 0.283 0.000 1.027 12 K CA 0.478 56.826 56.287 0.102 0.000 0.989 12 K CB 0.286 32.834 32.500 0.081 0.000 0.935 12 K HN 0.225 8.422 8.250 -0.089 0.000 0.475 13 S N 1.981 117.831 115.700 0.249 0.000 2.924 13 S HA 0.092 4.963 4.470 0.668 0.000 0.244 13 S C -1.174 173.603 174.600 0.294 0.000 0.842 13 S CA -0.511 57.932 58.200 0.405 0.000 1.086 13 S CB 1.052 64.419 63.200 0.279 0.000 1.295 13 S HN 0.107 8.494 8.310 0.129 0.000 0.500 14 D N 1.528 121.902 120.400 -0.043 0.000 2.517 14 D HA 0.099 4.702 4.640 -0.062 0.000 0.220 14 D C -2.040 173.895 176.300 -0.607 0.000 1.158 14 D CA -0.708 53.148 54.000 -0.239 0.000 0.992 14 D CB -1.545 39.093 40.800 -0.270 0.000 1.058 14 D HN -0.233 8.075 8.370 -0.102 0.000 0.516 15 F N 0.509 120.480 119.950 0.036 0.000 2.599 15 F HA 0.573 5.302 4.527 0.034 -0.181 0.311 15 F C -0.238 175.581 175.800 0.032 0.000 1.076 15 F CA -1.130 56.890 58.000 0.034 0.000 0.937 15 F CB 4.680 43.700 39.000 0.033 0.000 1.282 15 F HN -0.690 7.737 8.300 0.212 0.000 0.460 16 I N -2.623 118.070 120.570 0.206 0.000 2.689 16 I HA 0.474 4.716 4.170 0.120 0.000 0.299 16 I C -2.017 174.176 176.117 0.127 0.000 1.059 16 I CA -1.580 59.798 61.300 0.130 0.000 1.055 16 I CB 3.629 41.679 38.000 0.083 0.000 1.243 16 I HN 0.090 8.435 8.210 0.225 0.000 0.425 17 K N 5.378 125.837 120.400 0.099 0.000 2.253 17 K HA 0.234 4.608 4.320 0.090 0.000 0.277 17 K C -0.911 175.739 176.600 0.082 0.000 1.053 17 K CA -0.573 55.766 56.287 0.087 0.000 0.892 17 K CB 0.164 32.708 32.500 0.075 0.000 1.102 17 K HN 0.342 8.645 8.250 0.090 0.000 0.469 18 V N 1.051 121.014 119.914 0.082 0.000 3.130 18 V HA 0.603 4.773 4.120 0.083 0.000 0.310 18 V C -2.386 173.753 176.094 0.075 0.000 1.158 18 V CA -2.939 59.408 62.300 0.079 0.000 1.029 18 V CB 3.692 35.560 31.823 0.075 0.000 1.057 18 V HN -0.322 7.917 8.190 0.081 0.000 0.436 19 N N 0.222 118.969 118.700 0.078 0.000 2.430 19 N HA 0.364 5.126 4.740 0.038 0.000 0.292 19 N C -1.383 174.119 175.510 -0.013 0.000 1.051 19 N CA -0.983 52.097 53.050 0.049 0.000 0.917 19 N CB 2.315 40.875 38.487 0.122 0.000 1.164 19 N HN -0.291 8.141 8.380 0.086 0.000 0.484 20 V N 3.112 122.953 119.914 -0.121 0.000 2.540 20 V HA 0.456 4.727 4.120 -0.027 -0.167 0.302 20 V C -1.851 174.130 176.094 -0.189 0.000 1.035 20 V CA -0.924 61.314 62.300 -0.103 0.000 0.873 20 V CB 3.287 35.058 31.823 -0.086 0.000 0.992 20 V HN -0.035 8.025 8.190 -0.216 0.000 0.428 21 S N 4.801 120.452 115.700 -0.081 0.000 2.548 21 S HA 0.372 4.744 4.470 -0.163 0.000 0.286 21 S C -1.857 172.713 174.600 -0.051 0.000 1.098 21 S CA -2.232 55.927 58.200 -0.068 0.000 0.930 21 S CB 2.627 65.847 63.200 0.033 0.000 1.070 21 S HN 0.173 8.479 8.310 -0.006 0.000 0.480 22 N N 4.842 123.500 118.700 -0.071 0.000 2.370 22 N HA 0.347 4.936 4.740 -0.252 0.000 0.303 22 N C -0.065 175.394 175.510 -0.084 0.000 1.103 22 N CA -0.668 52.301 53.050 -0.135 0.000 0.848 22 N CB 2.592 41.030 38.487 -0.082 0.000 1.235 22 N HN 0.212 8.557 8.380 -0.058 0.000 0.496 23 S N 2.715 118.308 115.700 -0.178 0.000 2.311 23 S HA -0.072 4.431 4.470 0.054 0.000 0.209 23 S C 1.001 175.483 174.600 -0.197 0.000 1.029 23 S CA 2.158 60.290 58.200 -0.115 0.000 0.968 23 S CB 0.503 63.602 63.200 -0.168 0.000 0.946 23 S HN -0.159 7.973 8.310 -0.298 0.000 0.450 24 H N 0.712 119.777 119.070 -0.008 0.000 3.332 24 H HA 0.058 4.618 4.556 0.008 0.000 0.235 24 H C -1.445 173.877 175.328 -0.010 0.000 1.633 24 H CA 0.507 56.553 56.048 -0.004 0.000 1.288 24 H CB -1.257 28.500 29.762 -0.008 0.000 1.547 24 H HN 0.133 8.394 8.280 -0.032 0.000 0.622 25 N N -0.368 118.357 118.700 0.042 0.000 2.928 25 N HA -0.033 4.730 4.740 0.039 0.000 0.247 25 N C -1.631 173.885 175.510 0.010 0.000 1.141 25 N CA -0.209 52.858 53.050 0.028 0.000 0.977 25 N CB 1.679 40.176 38.487 0.017 0.000 1.663 25 N HN -0.330 7.960 8.380 -0.001 0.090 0.509 26 D N -0.563 119.846 120.400 0.014 0.000 2.340 26 D HA -0.052 4.598 4.640 0.017 0.000 0.220 26 D C -0.677 175.631 176.300 0.013 0.000 1.039 26 D CA 0.175 54.185 54.000 0.016 0.000 0.866 26 D CB -0.404 40.409 40.800 0.022 0.000 0.913 26 D HN 0.104 8.485 8.370 0.018 0.000 0.523 27 A N 0.934 123.754 122.820 -0.000 0.000 2.404 27 A HA 0.114 4.436 4.320 0.003 0.000 0.273 27 A C -1.649 175.907 177.584 -0.047 0.000 1.144 27 A CA 0.648 52.678 52.037 -0.012 0.000 0.806 27 A CB 0.442 19.433 19.000 -0.015 0.000 1.080 27 A HN 0.039 8.539 8.150 -0.000 -0.350 0.509 28 V N 2.466 122.341 119.914 -0.065 0.000 2.638 28 V HA 0.084 4.071 4.120 -0.223 0.000 0.306 28 V C -1.475 174.440 176.094 -0.299 0.000 1.052 28 V CA -0.724 61.446 62.300 -0.217 0.000 0.885 28 V CB 3.398 35.083 31.823 -0.231 0.000 0.999 28 V HN 0.037 8.216 8.190 -0.018 0.000 0.424 29 A N 7.088 129.676 122.820 -0.387 0.000 2.288 29 A HA 0.521 4.765 4.320 -0.127 0.000 0.320 29 A C -1.941 175.378 177.584 -0.441 0.000 1.217 29 A CA -1.196 50.682 52.037 -0.265 0.000 0.840 29 A CB 1.969 20.890 19.000 -0.131 0.000 1.179 29 A HN 0.086 8.010 8.150 -0.377 0.000 0.504 30 F N 1.675 121.635 119.950 0.017 0.000 2.492 30 F HA 0.036 4.578 4.527 0.024 0.000 0.327 30 F C 0.028 175.838 175.800 0.016 0.000 1.079 30 F CA -0.647 57.364 58.000 0.018 0.000 0.967 30 F CB 2.494 41.502 39.000 0.013 0.000 1.169 30 F HN 0.295 8.670 8.300 0.124 0.000 0.472 31 E N -0.017 120.313 120.200 0.217 0.000 2.230 31 E HA -0.445 3.972 4.350 0.112 0.000 0.206 31 E C -1.660 174.986 176.600 0.077 0.000 1.309 31 E CA 0.917 57.392 56.400 0.124 0.000 0.697 31 E CB -1.935 27.829 29.700 0.107 0.000 1.146 31 E HN 0.307 9.020 8.360 0.261 -0.196 0.363 32 V N 0.033 119.983 119.914 0.061 0.000 2.370 32 V HA 0.154 4.293 4.120 0.033 0.000 0.279 32 V C -1.784 174.346 176.094 0.059 0.000 1.029 32 V CA -1.225 61.100 62.300 0.041 0.000 0.870 32 V CB 1.763 33.598 31.823 0.020 0.000 0.984 32 V HN -0.721 7.507 8.190 0.063 0.000 0.451 33 K N 8.145 128.579 120.400 0.056 0.000 2.172 33 K HA 0.725 5.359 4.320 0.129 -0.237 0.276 33 K C -0.990 175.719 176.600 0.181 0.000 1.013 33 K CA -1.332 55.019 56.287 0.107 0.000 0.913 33 K CB 1.107 33.629 32.500 0.036 0.000 1.055 33 K HN 0.117 8.383 8.250 0.027 0.000 0.461 34 L N 3.152 124.535 121.223 0.266 0.000 2.401 34 L HA 0.281 4.796 4.340 0.292 0.000 0.266 34 L C -0.889 176.143 176.870 0.269 0.000 0.991 34 L CA -1.149 53.852 54.840 0.268 0.000 0.818 34 L CB 4.161 46.301 42.059 0.135 0.000 1.321 34 L HN -0.269 8.109 8.230 0.245 0.000 0.413 35 A N 1.506 124.422 122.820 0.159 0.000 2.462 35 A HA 0.169 4.100 4.320 -1.014 -0.220 0.243 35 A C 1.047 178.514 177.584 -0.195 0.000 1.076 35 A CA -0.223 51.583 52.037 -0.385 0.000 0.773 35 A CB 0.775 19.572 19.000 -0.337 0.000 1.010 35 A HN 0.379 8.689 8.150 0.267 0.000 0.493 36 K N 2.828 123.080 120.400 -0.248 0.000 2.366 36 K HA -0.222 4.067 4.320 -0.051 0.000 0.198 36 K C 0.970 177.520 176.600 -0.083 0.000 1.044 36 K CA 2.927 59.148 56.287 -0.111 0.000 0.973 36 K CB -0.036 32.401 32.500 -0.106 0.000 0.767 36 K HN -0.151 7.857 8.250 -0.404 0.000 0.475 37 D N -2.415 117.913 120.400 -0.120 0.000 2.349 37 D HA -0.098 4.512 4.640 -0.050 0.000 0.224 37 D C -0.115 176.164 176.300 -0.035 0.000 1.029 37 D CA 0.544 54.502 54.000 -0.070 0.000 0.879 37 D CB -0.522 40.228 40.800 -0.084 0.000 0.906 37 D HN -0.073 8.132 8.370 -0.198 0.046 0.528 38 L N -0.008 121.199 121.223 -0.027 0.000 2.397 38 L HA 0.064 4.406 4.340 0.004 0.000 0.271 38 L C 0.116 176.995 176.870 0.016 0.000 1.148 38 L CA 0.410 55.252 54.840 0.004 0.000 0.825 38 L CB 0.649 42.720 42.059 0.020 0.000 1.117 38 L HN -0.782 7.235 8.230 -0.045 0.186 0.456 39 T N -1.392 113.171 114.554 0.015 0.000 2.847 39 T HA 0.175 4.657 4.350 0.021 -0.120 0.279 39 T C 1.407 176.123 174.700 0.026 0.000 0.984 39 T CA -1.097 61.014 62.100 0.018 0.000 0.988 39 T CB 1.741 70.612 68.868 0.006 0.000 1.040 39 T HN -0.266 7.982 8.240 0.013 0.000 0.528 40 V N 2.511 122.442 119.914 0.029 0.000 2.343 40 V HA -0.433 3.710 4.120 0.039 0.000 0.247 40 V C 1.621 177.721 176.094 0.011 0.000 1.051 40 V CA 4.557 66.874 62.300 0.027 0.000 1.036 40 V CB -0.375 31.462 31.823 0.023 0.000 0.654 40 V HN -0.103 8.102 8.190 0.025 0.000 0.451 41 A N -1.697 121.126 122.820 0.005 0.000 1.908 41 A HA -0.420 3.898 4.320 -0.003 0.000 0.218 41 A C 2.036 179.623 177.584 0.005 0.000 1.181 41 A CA 3.232 55.270 52.037 0.001 0.000 0.627 41 A CB -0.895 18.104 19.000 -0.003 0.000 0.818 41 A HN 0.134 8.286 8.150 0.003 0.000 0.445 42 Q N -1.839 117.966 119.800 0.009 0.000 2.119 42 Q HA -0.227 4.120 4.340 0.011 0.000 0.201 42 Q C 2.764 178.775 176.000 0.017 0.000 0.972 42 Q CA 2.403 58.214 55.803 0.014 0.000 0.847 42 Q CB -0.266 28.483 28.738 0.017 0.000 0.903 42 Q HN -0.344 7.849 8.270 0.010 0.084 0.433 43 L N 0.622 121.856 121.223 0.020 0.000 2.046 43 L HA -0.340 4.016 4.340 0.026 0.000 0.208 43 L C 1.487 178.364 176.870 0.011 0.000 1.077 43 L CA 3.105 57.958 54.840 0.021 0.000 0.747 43 L CB -0.353 41.723 42.059 0.027 0.000 0.896 43 L HN 0.050 8.207 8.230 0.021 0.085 0.432 44 K N -1.800 118.603 120.400 0.005 0.000 2.057 44 K HA -0.395 3.922 4.320 -0.006 0.000 0.207 44 K C 2.319 178.918 176.600 -0.002 0.000 1.049 44 K CA 4.149 60.435 56.287 -0.003 0.000 0.931 44 K CB -0.199 32.297 32.500 -0.006 0.000 0.714 44 K HN 0.217 8.470 8.250 0.006 0.000 0.440 45 T N -0.688 113.867 114.554 0.002 0.000 2.746 45 T HA -0.239 4.110 4.350 -0.001 0.000 0.267 45 T C 1.986 176.688 174.700 0.004 0.000 1.039 45 T CA 3.577 65.678 62.100 0.002 0.000 1.142 45 T CB -0.550 68.321 68.868 0.005 0.000 0.866 45 T HN -0.132 8.110 8.240 0.004 0.000 0.444 46 K N 1.781 122.186 120.400 0.008 0.000 2.026 46 K HA -0.274 4.052 4.320 0.010 0.000 0.208 46 K C 2.614 179.216 176.600 0.003 0.000 1.048 46 K CA 3.298 59.591 56.287 0.010 0.000 0.929 46 K CB -0.199 32.313 32.500 0.019 0.000 0.713 46 K HN -0.422 7.834 8.250 0.011 0.000 0.439 47 L N -1.471 119.752 121.223 -0.001 0.000 2.093 47 L HA -0.391 3.941 4.340 -0.013 0.000 0.208 47 L C 1.635 178.497 176.870 -0.013 0.000 1.085 47 L CA 3.078 57.911 54.840 -0.011 0.000 0.755 47 L CB -0.466 41.583 42.059 -0.015 0.000 0.904 47 L HN 0.258 8.489 8.230 0.002 0.000 0.435 48 E N 0.908 121.102 120.200 -0.010 0.000 2.070 48 E HA -0.378 3.964 4.350 -0.013 0.000 0.197 48 E C 2.794 179.389 176.600 -0.008 0.000 1.004 48 E CA 3.200 59.594 56.400 -0.010 0.000 0.805 48 E CB -0.054 29.642 29.700 -0.008 0.000 0.744 48 E HN 0.323 8.491 8.360 -0.007 0.188 0.451 49 I N -1.913 118.654 120.570 -0.005 0.000 2.226 49 I HA -0.441 3.727 4.170 -0.004 0.000 0.245 49 I C 1.664 177.778 176.117 -0.006 0.000 1.100 49 I CA 3.531 64.829 61.300 -0.004 0.000 1.374 49 I CB 0.212 38.212 38.000 -0.001 0.000 1.057 49 I HN -0.721 7.487 8.210 -0.003 0.000 0.413 50 L N -2.403 118.815 121.223 -0.008 0.000 2.046 50 L HA -0.250 4.084 4.340 -0.009 0.000 0.208 50 L C 2.144 179.005 176.870 -0.015 0.000 1.077 50 L CA 2.843 57.675 54.840 -0.012 0.000 0.747 50 L CB 0.689 42.738 42.059 -0.017 0.000 0.896 50 L HN -0.542 7.615 8.230 -0.007 0.069 0.432 51 T N -5.753 108.791 114.554 -0.017 0.000 3.057 51 T HA 0.011 4.351 4.350 -0.017 0.000 0.254 51 T C 1.575 176.269 174.700 -0.009 0.000 1.094 51 T CA 0.606 62.697 62.100 -0.016 0.000 1.088 51 T CB 2.012 70.866 68.868 -0.023 0.000 0.934 51 T HN 0.334 8.449 8.240 -0.017 0.114 0.497 52 G N 2.469 111.264 108.800 -0.008 0.000 2.175 52 G HA2 -0.333 3.639 3.960 -0.006 0.000 0.265 52 G HA3 -0.333 3.624 3.960 -0.005 0.000 0.265 52 G C 0.238 175.133 174.900 -0.008 0.000 0.979 52 G CA 0.419 45.515 45.100 -0.006 0.000 0.663 52 G HN 0.098 8.143 8.290 -0.009 0.239 0.533 53 G N -0.768 108.026 108.800 -0.010 0.000 2.553 53 G HA2 -0.022 3.930 3.960 -0.014 0.000 0.278 53 G HA3 -0.022 4.028 3.960 -0.012 -0.097 0.278 53 G C -1.401 173.491 174.900 -0.014 0.000 1.349 53 G CA -1.258 43.835 45.100 -0.013 0.000 1.037 53 G HN -0.529 7.665 8.290 -0.010 0.090 0.508 54 C N -0.836 118.453 119.300 -0.018 0.000 2.255 54 C HA 0.046 4.498 4.460 -0.014 0.000 0.326 54 C C 1.045 176.026 174.990 -0.015 0.000 1.258 54 C CA -0.151 58.857 59.018 -0.016 0.000 1.676 54 C CB 0.840 28.568 27.740 -0.020 0.000 2.314 54 C HN 0.104 8.322 8.230 -0.021 0.000 0.509 55 A N 6.811 129.623 122.820 -0.013 0.000 2.070 55 A HA -0.172 4.140 4.320 -0.013 0.000 0.220 55 A C 0.227 177.803 177.584 -0.013 0.000 1.159 55 A CA 2.356 54.385 52.037 -0.012 0.000 0.656 55 A CB -0.252 18.742 19.000 -0.010 0.000 0.800 55 A HN -0.114 8.292 8.150 -0.012 -0.263 0.453 56 G N -4.703 104.089 108.800 -0.013 0.000 2.650 56 G HA2 -0.100 3.853 3.960 -0.012 0.000 0.214 56 G HA3 -0.100 3.853 3.960 -0.012 0.000 0.214 56 G C 0.481 175.373 174.900 -0.014 0.000 1.136 56 G CA 0.786 45.879 45.100 -0.013 0.000 0.789 56 G HN 0.366 8.615 8.290 -0.013 0.034 0.536 57 T N -3.825 110.719 114.554 -0.016 0.000 3.043 57 T HA 0.173 4.514 4.350 -0.015 0.000 0.272 57 T C -0.702 173.990 174.700 -0.014 0.000 0.990 57 T CA -0.765 61.325 62.100 -0.017 0.000 0.897 57 T CB 1.202 70.056 68.868 -0.024 0.000 1.111 57 T HN -0.348 7.698 8.240 -0.016 0.184 0.529 58 M N 3.508 123.100 119.600 -0.014 0.000 2.146 58 M HA 0.186 4.817 4.480 -0.009 -0.156 0.357 58 M C -1.452 174.840 176.300 -0.013 0.000 1.261 58 M CA 0.523 55.815 55.300 -0.013 0.000 1.106 58 M CB 1.619 34.209 32.600 -0.017 0.000 1.612 58 M HN -0.456 7.703 8.290 -0.015 0.123 0.470 59 K N 6.683 127.077 120.400 -0.009 0.000 2.203 59 K HA 0.322 4.632 4.320 -0.018 0.000 0.251 59 K C -1.914 174.678 176.600 -0.014 0.000 0.944 59 K CA -1.608 54.672 56.287 -0.010 0.000 0.829 59 K CB 3.059 35.561 32.500 0.004 0.000 1.125 59 K HN 0.480 8.727 8.250 -0.004 0.000 0.430 60 V N 2.852 122.752 119.914 -0.024 0.000 2.495 60 V HA 0.364 4.480 4.120 -0.007 0.000 0.298 60 V C -1.088 174.983 176.094 -0.038 0.000 1.031 60 V CA -1.113 61.174 62.300 -0.020 0.000 0.871 60 V CB 1.803 33.610 31.823 -0.027 0.000 0.988 60 V HN 0.374 8.543 8.190 -0.035 0.000 0.432 61 Q N 4.858 124.658 119.800 0.001 0.000 2.397 61 Q HA 0.387 4.613 4.340 -0.191 0.000 0.275 61 Q C -1.785 174.114 176.000 -0.169 0.000 1.090 61 Q CA -1.346 54.383 55.803 -0.124 0.000 0.809 61 Q CB 4.621 33.300 28.738 -0.098 0.000 1.362 61 Q HN -0.108 8.206 8.270 0.074 0.000 0.431 62 V N 1.690 121.408 119.914 -0.325 0.000 2.465 62 V HA 0.097 4.189 4.120 -0.047 0.000 0.279 62 V C -1.123 174.705 176.094 -0.443 0.000 1.045 62 V CA 0.052 62.221 62.300 -0.217 0.000 0.938 62 V CB 0.337 32.081 31.823 -0.132 0.000 0.986 62 V HN 0.219 8.188 8.190 -0.368 0.000 0.467 63 F N 7.662 127.633 119.950 0.035 0.000 2.540 63 F HA 0.216 4.753 4.527 0.017 0.000 0.317 63 F C -2.181 173.634 175.800 0.025 0.000 1.104 63 F CA -0.803 57.211 58.000 0.023 0.000 0.913 63 F CB 4.334 43.342 39.000 0.012 0.000 1.170 63 F HN 1.020 9.423 8.300 0.170 0.000 0.450 64 K N 3.112 123.637 120.400 0.208 0.000 2.752 64 K HA 0.358 4.752 4.320 0.125 0.000 0.199 64 K C -0.231 176.437 176.600 0.113 0.000 1.069 64 K CA -0.715 55.649 56.287 0.127 0.000 1.033 64 K CB 0.874 33.421 32.500 0.078 0.000 1.229 64 K HN -0.105 8.280 8.250 0.224 0.000 0.572 65 G N 7.285 116.149 108.800 0.107 0.000 2.545 65 G HA2 -0.343 3.646 3.960 0.049 0.000 0.240 65 G HA3 -0.343 3.653 3.960 0.060 0.000 0.240 65 G C -0.557 174.386 174.900 0.071 0.000 1.172 65 G CA 0.881 46.023 45.100 0.069 0.000 0.949 65 G HN 0.394 8.754 8.290 0.117 0.000 0.574 66 D N 4.107 124.543 120.400 0.060 0.000 2.340 66 D HA 0.087 4.748 4.640 0.036 0.000 0.217 66 D C -0.633 175.722 176.300 0.092 0.000 1.081 66 D CA -0.137 53.895 54.000 0.054 0.000 0.842 66 D CB 0.150 40.967 40.800 0.028 0.000 0.934 66 D HN 0.291 8.692 8.370 0.052 0.000 0.511 67 T N 2.854 117.477 114.554 0.115 0.000 2.848 67 T HA 0.311 4.724 4.350 0.105 0.000 0.285 67 T C -1.107 173.668 174.700 0.125 0.000 0.995 67 T CA -0.065 62.099 62.100 0.106 0.000 0.970 67 T CB 2.933 71.837 68.868 0.060 0.000 0.976 67 T HN -0.616 7.616 8.240 0.112 0.075 0.441 68 C N 6.155 125.503 119.300 0.080 0.000 2.514 68 C HA 0.082 4.510 4.460 -0.191 -0.083 0.392 68 C C 0.565 175.480 174.990 -0.125 0.000 1.294 68 C CA -0.704 58.229 59.018 -0.140 0.000 1.957 68 C CB 0.889 28.440 27.740 -0.314 0.000 2.541 68 C HN 0.499 8.783 8.230 0.090 0.000 0.569 69 V N 6.232 126.062 119.914 -0.140 0.000 2.283 69 V HA -0.130 3.976 4.120 -0.024 0.000 0.243 69 V C 0.579 176.629 176.094 -0.074 0.000 1.039 69 V CA 1.969 64.232 62.300 -0.062 0.000 1.016 69 V CB 0.066 31.875 31.823 -0.023 0.000 0.650 69 V HN 0.162 8.238 8.190 -0.189 0.000 0.449 70 S N -5.912 109.697 115.700 -0.152 0.000 2.627 70 S HA 0.077 4.466 4.470 -0.135 0.000 0.268 70 S C -2.371 172.053 174.600 -0.293 0.000 1.130 70 S CA -0.015 58.086 58.200 -0.166 0.000 0.819 70 S CB 0.992 64.156 63.200 -0.061 0.000 1.100 70 S HN -0.584 7.595 8.310 -0.220 0.000 0.465 71 T N 4.314 118.686 114.554 -0.304 0.000 2.792 71 T HA 0.267 4.437 4.350 -0.301 0.000 0.280 71 T C -0.604 173.847 174.700 -0.415 0.000 0.990 71 T CA 0.211 62.128 62.100 -0.305 0.000 0.960 71 T CB 1.120 69.873 68.868 -0.192 0.000 0.939 71 T HN 0.087 8.179 8.240 -0.246 0.000 0.439 72 M N 7.399 126.748 119.600 -0.419 0.000 2.760 72 M HA -0.241 3.776 4.480 -0.772 0.000 0.314 72 M C -0.615 175.552 176.300 -0.220 0.000 1.582 72 M CA 1.483 56.527 55.300 -0.427 0.000 1.484 72 M CB -1.507 30.954 32.600 -0.232 0.000 1.621 72 M HN 0.520 8.616 8.290 -0.323 0.000 0.470 73 D N 1.460 121.743 120.400 -0.195 0.000 2.338 73 D HA -0.053 4.537 4.640 -0.084 0.000 0.208 73 D C 0.151 176.417 176.300 -0.057 0.000 0.997 73 D CA 0.223 54.166 54.000 -0.095 0.000 0.880 73 D CB 0.382 41.138 40.800 -0.073 0.000 0.980 73 D HN -0.173 8.038 8.370 -0.264 0.000 0.509 74 N N 0.555 119.231 118.700 -0.040 0.000 2.415 74 N HA 0.004 4.722 4.740 -0.036 0.000 0.246 74 N C 0.350 175.841 175.510 -0.031 0.000 1.078 74 N CA -0.369 52.661 53.050 -0.033 0.000 0.942 74 N CB 0.752 39.209 38.487 -0.050 0.000 1.140 74 N HN -0.335 8.021 8.380 -0.039 0.000 0.501 75 N N 4.924 123.605 118.700 -0.032 0.000 2.166 75 N HA -0.314 4.416 4.740 -0.017 0.000 0.186 75 N C -0.000 175.492 175.510 -0.030 0.000 1.019 75 N CA 2.284 55.319 53.050 -0.024 0.000 0.856 75 N CB -0.076 38.398 38.487 -0.022 0.000 0.993 75 N HN 0.230 8.591 8.380 -0.032 0.000 0.426 76 D N -2.066 118.306 120.400 -0.045 0.000 2.348 76 D HA -0.044 4.572 4.640 -0.039 0.000 0.248 76 D C -1.477 174.767 176.300 -0.093 0.000 1.142 76 D CA 0.023 53.989 54.000 -0.055 0.000 0.904 76 D CB -0.569 40.198 40.800 -0.055 0.000 0.901 76 D HN -0.106 8.230 8.370 -0.046 0.006 0.523 77 A N -1.271 121.488 122.820 -0.101 0.000 2.303 77 A HA 0.334 4.466 4.320 -0.313 0.000 0.317 77 A C -1.483 176.072 177.584 -0.048 0.000 1.149 77 A CA -0.877 51.044 52.037 -0.193 0.000 0.822 77 A CB 2.128 21.001 19.000 -0.212 0.000 1.131 77 A HN -0.745 7.188 8.150 -0.058 0.182 0.493 78 Q N -0.013 119.778 119.800 -0.015 0.000 2.260 78 Q HA -0.002 4.445 4.340 0.033 -0.087 0.238 78 Q C 1.579 177.649 176.000 0.118 0.000 0.948 78 Q CA -0.528 55.308 55.803 0.055 0.000 0.895 78 Q CB 1.027 29.798 28.738 0.056 0.000 1.218 78 Q HN 0.246 8.483 8.270 -0.055 0.000 0.470 79 L N 3.515 124.791 121.223 0.089 0.000 2.046 79 L HA -0.139 4.296 4.340 0.158 0.000 0.208 79 L C 0.981 177.918 176.870 0.112 0.000 1.077 79 L CA 2.217 57.124 54.840 0.112 0.000 0.747 79 L CB 0.077 42.175 42.059 0.064 0.000 0.896 79 L HN 0.855 9.024 8.230 0.053 0.092 0.432 80 G N -4.859 103.975 108.800 0.057 0.000 2.679 80 G HA2 -0.289 3.877 3.960 0.023 0.000 0.212 80 G HA3 -0.289 3.663 3.960 -0.014 0.000 0.212 80 G C 0.251 175.144 174.900 -0.011 0.000 1.137 80 G CA 0.873 45.983 45.100 0.017 0.000 0.787 80 G HN -0.577 7.735 8.290 0.036 0.000 0.534 81 Y N 0.577 120.798 120.300 -0.131 0.000 2.145 81 Y HA -0.356 4.029 4.550 -0.274 0.000 0.286 81 Y C 0.434 176.058 175.900 -0.460 0.000 1.145 81 Y CA 3.246 61.145 58.100 -0.336 0.000 1.148 81 Y CB 0.588 38.761 38.460 -0.477 0.000 0.981 81 Y HN -0.569 7.583 8.280 0.147 0.216 0.507 82 Y N -5.901 114.509 120.300 0.183 0.000 2.524 82 Y HA -0.033 4.541 4.550 0.041 0.000 0.270 82 Y C 0.207 176.122 175.900 0.025 0.000 1.094 82 Y CA 0.667 58.822 58.100 0.091 0.000 1.276 82 Y CB 1.246 39.778 38.460 0.120 0.000 1.130 82 Y HN -0.879 7.549 8.280 0.247 0.000 0.536 83 A N -0.124 122.796 122.820 0.167 0.000 3.245 83 A HA 0.253 4.629 4.320 0.093 0.000 0.282 83 A C -1.239 176.369 177.584 0.040 0.000 1.417 83 A CA -1.187 50.907 52.037 0.096 0.000 1.149 83 A CB -1.897 17.163 19.000 0.100 0.000 1.155 83 A HN -0.168 8.094 8.150 0.187 0.000 0.602 84 N N 1.039 119.741 118.700 0.004 0.000 2.322 84 N HA -0.073 4.652 4.740 -0.025 0.000 0.194 84 N C -1.373 174.133 175.510 -0.006 0.000 1.126 84 N CA 0.376 53.410 53.050 -0.026 0.000 0.845 84 N CB 0.540 38.981 38.487 -0.076 0.000 0.976 84 N HN -0.289 8.040 8.380 0.004 0.053 0.475 85 S N -1.747 113.962 115.700 0.016 0.000 2.549 85 S HA 0.133 4.614 4.470 0.019 0.000 0.280 85 S C -1.341 173.282 174.600 0.039 0.000 1.109 85 S CA -1.493 56.721 58.200 0.023 0.000 0.905 85 S CB 1.784 64.996 63.200 0.021 0.000 1.081 85 S HN -0.620 7.617 8.310 0.026 0.089 0.477 86 D N 2.965 123.390 120.400 0.043 0.000 2.411 86 D HA -0.020 4.656 4.640 0.060 0.000 0.251 86 D C 0.608 176.941 176.300 0.055 0.000 1.201 86 D CA -0.429 53.604 54.000 0.054 0.000 0.996 86 D CB 0.466 41.299 40.800 0.055 0.000 1.101 86 D HN 0.098 8.491 8.370 0.037 0.000 0.504 87 G N -1.852 106.986 108.800 0.062 0.000 2.179 87 G HA2 -0.417 3.584 3.960 0.068 0.000 0.260 87 G HA3 -0.417 3.576 3.960 0.056 0.000 0.260 87 G C -0.092 174.851 174.900 0.071 0.000 0.977 87 G CA 0.383 45.521 45.100 0.064 0.000 0.641 87 G HN -0.150 8.181 8.290 0.067 0.000 0.533 88 L N -0.437 120.830 121.223 0.073 0.000 2.453 88 L HA -0.064 4.325 4.340 0.082 0.000 0.261 88 L C -1.570 175.358 176.870 0.096 0.000 1.179 88 L CA -0.177 54.712 54.840 0.081 0.000 0.813 88 L CB 0.509 42.614 42.059 0.076 0.000 1.110 88 L HN -0.627 7.572 8.230 0.069 0.072 0.466 89 R N 0.926 121.498 120.500 0.119 0.000 2.437 89 R HA 0.488 5.044 4.340 0.112 -0.149 0.310 89 R C -1.878 174.530 176.300 0.180 0.000 0.955 89 R CA -1.380 54.803 56.100 0.139 0.000 0.851 89 R CB 2.721 33.109 30.300 0.147 0.000 1.161 89 R HN -0.024 8.323 8.270 0.127 0.000 0.446 90 L N 5.671 126.984 121.223 0.150 0.000 2.307 90 L HA 0.549 5.141 4.340 0.192 -0.137 0.284 90 L C -1.853 175.150 176.870 0.222 0.000 1.023 90 L CA -1.244 53.696 54.840 0.166 0.000 0.810 90 L CB 1.812 43.922 42.059 0.085 0.000 1.231 90 L HN 0.450 8.745 8.230 0.108 0.000 0.423 91 H N 4.631 123.823 119.070 0.203 0.000 2.511 91 H HA 0.526 5.270 4.556 0.059 -0.153 0.328 91 H C -0.926 174.469 175.328 0.112 0.000 1.044 91 H CA -1.905 54.231 56.048 0.147 0.000 1.212 91 H CB 2.472 32.350 29.762 0.194 0.000 1.428 91 H HN 0.181 8.717 8.280 0.427 0.000 0.483 92 V N 8.170 127.829 119.914 -0.425 0.000 2.432 92 V HA 0.127 4.298 4.120 -0.137 -0.133 0.275 92 V C -1.470 174.387 176.094 -0.396 0.000 1.043 92 V CA -0.290 61.840 62.300 -0.284 0.000 0.925 92 V CB 0.483 32.199 31.823 -0.178 0.000 0.985 92 V HN 0.304 8.213 8.190 -0.468 0.000 0.466 93 V N 8.330 128.151 119.914 -0.155 0.000 2.328 93 V HA 0.105 4.187 4.120 -0.064 0.000 0.278 93 V C -2.078 174.040 176.094 0.039 0.000 1.021 93 V CA -0.848 61.433 62.300 -0.031 0.000 0.838 93 V CB 1.280 33.146 31.823 0.072 0.000 0.999 93 V HN 0.675 8.818 8.190 -0.079 0.000 0.447 94 D N 9.169 129.644 120.400 0.124 0.000 2.359 94 D HA 0.177 4.830 4.640 0.020 0.000 0.230 94 D C -1.039 175.266 176.300 0.009 0.000 1.118 94 D CA -0.650 53.394 54.000 0.074 0.000 0.844 94 D CB 0.297 41.140 40.800 0.072 0.000 1.059 94 D HN 0.330 8.828 8.370 0.213 0.000 0.493 95 S N 0.000 115.684 115.700 -0.027 0.000 2.498 95 S HA 0.000 4.372 4.470 -0.164 0.000 0.327 95 S CA 0.000 58.157 58.200 -0.071 0.000 1.107 95 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 95 S HN 0.000 8.304 8.310 -0.010 0.000 0.517