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 1oq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSEQKEIAM QVSGMTCAAC AARIEKGLKR MPGVTDANVN LATETVNVIY DATA SEQUENCE DPAETGTAAI QEKIEKLGYH VVIEGR 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 4.482 4.480 0.003 0.000 0.000 1 M C 0.000 176.301 176.300 0.001 0.000 0.000 1 M CA 0.000 55.301 55.300 0.002 0.000 0.000 1 M CB 0.000 32.601 32.600 0.002 0.000 0.000 2 L N 3.050 124.273 121.223 0.001 0.000 1.589 2 L HA 0.246 4.585 4.340 -0.002 0.000 0.094 2 L C -0.804 176.065 176.870 -0.001 0.000 1.503 2 L CA 0.178 55.018 54.840 -0.001 0.000 1.083 2 L CB 0.532 42.590 42.059 -0.002 0.000 2.178 2 L HN 0.326 8.558 8.230 0.003 0.000 0.449 3 S N 1.824 117.524 115.700 0.001 0.000 3.349 3 S HA -0.244 4.366 4.470 0.005 -0.137 0.437 3 S C -0.943 173.654 174.600 -0.006 0.000 0.771 3 S CA 0.795 58.997 58.200 0.003 0.000 1.354 3 S CB -0.593 62.613 63.200 0.009 0.000 1.126 3 S HN -0.049 8.262 8.310 0.002 0.000 0.687 4 E N 3.830 124.020 120.200 -0.016 0.000 2.397 4 E HA -0.107 4.228 4.350 -0.026 0.000 0.254 4 E C -0.909 175.666 176.600 -0.042 0.000 1.231 4 E CA 0.088 56.470 56.400 -0.031 0.000 0.954 4 E CB 1.331 31.006 29.700 -0.042 0.000 1.024 4 E HN 0.409 9.075 8.360 -0.015 -0.315 0.481 5 Q N -1.205 118.560 119.800 -0.058 0.000 2.375 5 Q HA 0.404 4.869 4.340 -0.089 -0.179 0.271 5 Q C -0.591 175.334 176.000 -0.124 0.000 1.074 5 Q CA -1.181 54.575 55.803 -0.079 0.000 0.808 5 Q CB 3.304 32.017 28.738 -0.041 0.000 1.327 5 Q HN 0.136 8.373 8.270 -0.054 0.000 0.441 6 K N 1.358 121.629 120.400 -0.215 0.000 2.482 6 K HA 0.403 4.637 4.320 -0.143 0.000 0.257 6 K C -1.972 174.487 176.600 -0.236 0.000 0.969 6 K CA -1.534 54.615 56.287 -0.231 0.000 0.842 6 K CB 4.360 36.687 32.500 -0.287 0.000 1.359 6 K HN 0.915 8.901 8.250 -0.267 0.104 0.441 7 E N 1.281 121.401 120.200 -0.134 0.000 2.102 7 E HA 0.565 5.092 4.350 -0.008 -0.181 0.263 7 E C 0.229 176.811 176.600 -0.031 0.000 0.894 7 E CA -1.303 55.069 56.400 -0.047 0.000 0.746 7 E CB -0.043 29.642 29.700 -0.025 0.000 1.129 7 E HN 0.224 8.515 8.360 -0.116 0.000 0.416 8 I N -0.123 120.471 120.570 0.039 0.000 3.021 8 I HA 0.295 4.483 4.170 0.030 0.000 0.303 8 I C -1.412 174.739 176.117 0.057 0.000 1.044 8 I CA -1.883 59.460 61.300 0.072 0.000 1.266 8 I CB 1.522 39.628 38.000 0.178 0.000 1.447 8 I HN 0.239 8.514 8.210 0.109 0.000 0.593 9 A N 1.459 124.305 122.820 0.043 0.000 2.398 9 A HA 0.932 5.462 4.320 0.033 -0.189 0.301 9 A C -1.214 176.387 177.584 0.029 0.000 1.041 9 A CA -0.709 51.347 52.037 0.031 0.000 0.711 9 A CB 2.807 21.818 19.000 0.019 0.000 1.240 9 A HN -0.034 8.142 8.150 0.043 0.000 0.420 10 M N -0.159 119.456 119.600 0.025 0.000 2.721 10 M HA 0.353 4.840 4.480 0.012 0.000 0.271 10 M C -2.388 173.922 176.300 0.017 0.000 1.259 10 M CA -0.395 54.915 55.300 0.017 0.000 0.835 10 M CB 2.690 35.298 32.600 0.014 0.000 1.689 10 M HN 0.526 8.831 8.290 0.026 0.000 0.470 11 Q N -0.938 118.866 119.800 0.008 0.000 2.212 11 Q HA 0.519 4.874 4.340 0.024 0.000 0.238 11 Q C 0.312 176.328 176.000 0.027 0.000 0.955 11 Q CA -1.647 54.164 55.803 0.014 0.000 0.906 11 Q CB 2.542 31.281 28.738 0.001 0.000 1.215 11 Q HN 0.198 8.466 8.270 -0.004 0.000 0.478 12 V N -3.920 116.026 119.914 0.052 0.000 2.960 12 V HA 0.629 4.931 4.120 0.116 -0.112 0.315 12 V C -0.888 175.223 176.094 0.028 0.000 1.087 12 V CA -2.873 59.488 62.300 0.102 0.000 0.982 12 V CB 2.451 34.416 31.823 0.236 0.000 1.039 12 V HN -0.001 8.215 8.190 0.044 0.000 0.437 13 S N 0.582 116.269 115.700 -0.022 0.000 2.615 13 S HA 0.259 4.678 4.470 -0.084 0.000 0.269 13 S C -1.344 173.122 174.600 -0.223 0.000 1.161 13 S CA -0.493 57.656 58.200 -0.085 0.000 0.817 13 S CB 3.084 66.267 63.200 -0.027 0.000 1.131 13 S HN 0.476 8.791 8.310 0.008 0.000 0.467 14 G N -0.996 107.681 108.800 -0.205 0.000 2.415 14 G HA2 -0.268 3.594 3.960 -0.165 0.000 0.283 14 G HA3 -0.268 3.575 3.960 -0.195 0.000 0.283 14 G C -2.044 172.557 174.900 -0.497 0.000 1.014 14 G CA 0.551 45.501 45.100 -0.250 0.000 1.323 14 G HN 0.061 8.271 8.290 -0.132 0.000 0.502 15 M N -3.135 116.236 119.600 -0.381 0.000 2.569 15 M HA 0.529 4.749 4.480 -0.433 0.000 0.279 15 M C -0.464 175.767 176.300 -0.115 0.000 1.253 15 M CA -0.464 54.615 55.300 -0.369 0.000 0.867 15 M CB 1.734 34.095 32.600 -0.398 0.000 1.727 15 M HN -0.692 7.459 8.290 -0.232 0.000 0.467 16 T N -1.283 113.258 114.554 -0.022 0.000 2.818 16 T HA 0.074 4.419 4.350 -0.008 0.000 0.246 16 T C 0.066 174.782 174.700 0.027 0.000 1.036 16 T CA 0.716 62.822 62.100 0.009 0.000 1.160 16 T CB 0.387 69.275 68.868 0.033 0.000 0.869 16 T HN 0.220 8.477 8.240 0.028 0.000 0.419 17 C N -1.515 117.823 119.300 0.063 0.000 3.311 17 C HA 0.211 4.699 4.460 0.047 0.000 0.325 17 C C -0.868 174.175 174.990 0.088 0.000 1.352 17 C CA -2.047 57.007 59.018 0.060 0.000 1.308 17 C CB 2.610 30.375 27.740 0.042 0.000 1.619 17 C HN -0.510 7.777 8.230 0.094 0.000 0.469 18 A N 1.709 124.569 122.820 0.066 0.000 3.004 18 A HA 0.026 4.396 4.320 0.083 0.000 0.252 18 A C -1.175 176.435 177.584 0.043 0.000 1.802 18 A CA 1.160 53.234 52.037 0.061 0.000 1.424 18 A CB -1.914 17.112 19.000 0.043 0.000 1.005 18 A HN 0.629 8.809 8.150 0.049 0.000 0.631 19 A N -0.651 122.197 122.820 0.048 0.000 1.535 19 A HA 0.049 4.378 4.320 0.016 0.000 0.215 19 A C 1.439 179.036 177.584 0.022 0.000 1.813 19 A CA 0.930 52.984 52.037 0.027 0.000 1.373 19 A CB 0.446 19.462 19.000 0.027 0.000 1.304 19 A HN 0.306 8.411 8.150 0.074 0.090 0.391 20 C N 2.625 121.955 119.300 0.050 0.000 2.413 20 C HA -0.318 4.153 4.460 0.019 0.000 0.277 20 C C 1.628 176.595 174.990 -0.038 0.000 1.265 20 C CA 3.452 62.498 59.018 0.047 0.000 1.752 20 C CB -1.836 25.982 27.740 0.130 0.000 1.998 20 C HN -0.075 8.199 8.230 0.074 0.000 0.489 21 A N -0.832 121.981 122.820 -0.011 0.000 1.971 21 A HA -0.439 3.586 4.320 -0.492 0.000 0.222 21 A C 1.286 178.776 177.584 -0.157 0.000 1.182 21 A CA 3.303 55.250 52.037 -0.151 0.000 0.649 21 A CB -0.854 18.172 19.000 0.043 0.000 0.818 21 A HN -0.349 7.868 8.150 0.113 0.001 0.458 22 A N -2.577 120.198 122.820 -0.076 0.000 1.855 22 A HA -0.244 4.037 4.320 -0.064 0.000 0.215 22 A C 1.970 179.504 177.584 -0.083 0.000 1.191 22 A CA 2.974 54.972 52.037 -0.065 0.000 0.613 22 A CB -0.712 18.269 19.000 -0.031 0.000 0.829 22 A HN 0.004 7.946 8.150 -0.040 0.183 0.442 23 R N -0.917 119.539 120.500 -0.074 0.000 2.105 23 R HA -0.324 3.985 4.340 -0.051 0.000 0.239 23 R C 2.492 178.733 176.300 -0.099 0.000 1.135 23 R CA 3.260 59.321 56.100 -0.066 0.000 0.967 23 R CB -0.499 29.778 30.300 -0.039 0.000 0.861 23 R HN -0.642 7.512 8.270 -0.061 0.079 0.442 24 I N -2.040 118.425 120.570 -0.176 0.000 2.099 24 I HA -0.526 3.556 4.170 -0.146 0.000 0.239 24 I C 1.343 177.367 176.117 -0.156 0.000 1.066 24 I CA 4.462 65.633 61.300 -0.214 0.000 1.324 24 I CB -0.493 37.246 38.000 -0.435 0.000 1.037 24 I HN 0.273 8.349 8.210 -0.215 0.004 0.401 25 E N 0.622 120.728 120.200 -0.155 0.000 2.058 25 E HA -0.377 3.915 4.350 -0.097 0.000 0.194 25 E C 2.330 178.890 176.600 -0.068 0.000 0.997 25 E CA 3.422 59.763 56.400 -0.100 0.000 0.801 25 E CB -0.787 28.863 29.700 -0.083 0.000 0.746 25 E HN -0.585 7.655 8.360 -0.199 0.000 0.450 26 K N -0.920 119.444 120.400 -0.061 0.000 2.057 26 K HA -0.219 4.081 4.320 -0.033 0.000 0.206 26 K C 2.663 179.240 176.600 -0.038 0.000 1.050 26 K CA 3.020 59.282 56.287 -0.041 0.000 0.935 26 K CB -0.372 32.108 32.500 -0.034 0.000 0.715 26 K HN 0.158 8.363 8.250 -0.074 0.000 0.439 27 G N -1.344 107.429 108.800 -0.046 0.000 2.418 27 G HA2 -0.221 3.722 3.960 -0.030 0.000 0.217 27 G HA3 -0.221 3.715 3.960 -0.041 0.000 0.217 27 G C 1.586 176.460 174.900 -0.042 0.000 1.158 27 G CA 1.586 46.663 45.100 -0.039 0.000 0.771 27 G HN 0.110 8.255 8.290 -0.057 0.111 0.545 28 L N 3.054 124.243 121.223 -0.055 0.000 2.046 28 L HA -0.288 4.017 4.340 -0.057 0.000 0.208 28 L C 1.264 178.102 176.870 -0.053 0.000 1.077 28 L CA 2.400 57.203 54.840 -0.061 0.000 0.747 28 L CB -0.893 41.119 42.059 -0.079 0.000 0.896 28 L HN 0.323 8.326 8.230 -0.066 0.188 0.432 29 K N -1.996 118.380 120.400 -0.040 0.000 2.189 29 K HA -0.416 3.893 4.320 -0.019 0.000 0.207 29 K C 1.619 178.207 176.600 -0.020 0.000 1.046 29 K CA 2.951 59.224 56.287 -0.023 0.000 0.928 29 K CB -0.272 32.219 32.500 -0.014 0.000 0.720 29 K HN 0.150 8.270 8.250 -0.042 0.104 0.458 30 R N -3.234 117.252 120.500 -0.023 0.000 2.339 30 R HA -0.136 4.197 4.340 -0.012 0.000 0.199 30 R C 0.740 177.029 176.300 -0.018 0.000 1.018 30 R CA 0.452 56.542 56.100 -0.017 0.000 1.036 30 R CB -0.082 30.207 30.300 -0.017 0.000 0.899 30 R HN -0.397 7.687 8.270 -0.028 0.169 0.473 31 M N -0.152 119.431 119.600 -0.027 0.000 2.197 31 M HA 0.186 4.653 4.480 -0.023 0.000 0.305 31 M C -2.060 174.229 176.300 -0.019 0.000 1.162 31 M CA -2.266 53.016 55.300 -0.029 0.000 1.099 31 M CB -0.596 31.974 32.600 -0.050 0.000 1.430 31 M HN -0.278 7.928 8.290 -0.035 0.063 0.481 32 P HA -0.013 4.411 4.420 0.006 0.000 0.274 32 P C 0.439 177.747 177.300 0.013 0.000 1.237 32 P CA 0.074 63.175 63.100 0.002 0.000 0.793 32 P CB 0.978 32.680 31.700 0.003 0.000 0.977 33 G N -0.452 108.372 108.800 0.039 0.000 2.562 33 G HA2 -0.504 3.528 3.960 0.079 0.000 0.241 33 G HA3 -0.504 3.603 3.960 0.110 -0.081 0.241 33 G C -0.440 174.532 174.900 0.120 0.000 1.120 33 G CA 1.092 46.244 45.100 0.086 0.000 0.673 33 G HN 0.271 8.747 8.290 0.033 -0.167 0.519 34 V N 1.236 121.193 119.914 0.072 0.000 2.740 34 V HA -0.299 3.931 4.120 0.183 0.000 0.303 34 V C -0.920 175.212 176.094 0.063 0.000 1.054 34 V CA 2.029 64.377 62.300 0.080 0.000 1.106 34 V CB -0.011 31.808 31.823 -0.006 0.000 0.957 34 V HN -0.308 7.774 8.190 0.021 0.120 0.486 35 T N 5.663 120.260 114.554 0.071 0.000 3.105 35 T HA 0.130 4.499 4.350 0.030 0.000 0.257 35 T C -1.592 173.128 174.700 0.033 0.000 0.949 35 T CA 0.949 63.075 62.100 0.043 0.000 0.959 35 T CB 1.802 70.695 68.868 0.041 0.000 1.205 35 T HN 0.598 8.901 8.240 0.104 0.000 0.496 36 D N -1.112 119.313 120.400 0.043 0.000 2.559 36 D HA 0.301 4.951 4.640 0.018 0.000 0.250 36 D C -2.220 174.101 176.300 0.034 0.000 1.135 36 D CA -1.133 52.884 54.000 0.028 0.000 0.955 36 D CB 4.585 45.397 40.800 0.020 0.000 1.442 36 D HN -0.184 8.121 8.370 0.067 0.105 0.471 37 A N -0.551 122.279 122.820 0.016 0.000 2.540 37 A HA 0.298 4.733 4.320 0.026 -0.099 0.297 37 A C -2.576 175.006 177.584 -0.003 0.000 1.056 37 A CA -0.426 51.616 52.037 0.009 0.000 0.700 37 A CB 2.970 21.964 19.000 -0.010 0.000 1.280 37 A HN 0.234 8.389 8.150 0.009 0.000 0.398 38 N N 1.782 120.480 118.700 -0.002 0.000 2.571 38 N HA 0.332 5.066 4.740 -0.010 0.000 0.286 38 N C -2.308 173.198 175.510 -0.007 0.000 1.138 38 N CA -0.486 52.561 53.050 -0.005 0.000 0.859 38 N CB 3.123 41.612 38.487 0.003 0.000 1.414 38 N HN 0.665 9.047 8.380 0.004 0.000 0.529 39 V N 3.338 123.241 119.914 -0.018 0.000 2.427 39 V HA -0.035 4.077 4.120 -0.013 0.000 0.268 39 V C -1.007 175.088 176.094 0.001 0.000 1.046 39 V CA -0.156 62.134 62.300 -0.016 0.000 0.970 39 V CB 0.698 32.498 31.823 -0.038 0.000 1.001 39 V HN 0.363 8.539 8.190 -0.024 0.000 0.476 40 N N 10.998 129.703 118.700 0.010 0.000 3.209 40 N HA 0.119 4.865 4.740 0.010 0.000 0.309 40 N C 0.006 175.528 175.510 0.020 0.000 1.384 40 N CA -1.827 51.230 53.050 0.013 0.000 1.173 40 N CB -1.180 37.315 38.487 0.013 0.000 1.460 40 N HN 0.291 8.584 8.380 0.012 0.095 0.534 41 L N 1.320 122.557 121.223 0.024 0.000 2.362 41 L HA -0.156 4.210 4.340 0.043 0.000 0.219 41 L C 1.525 178.412 176.870 0.028 0.000 1.134 41 L CA 1.824 56.685 54.840 0.035 0.000 0.807 41 L CB -0.845 41.241 42.059 0.046 0.000 0.927 41 L HN -0.625 7.535 8.230 0.019 0.081 0.447 42 A N -0.633 122.199 122.820 0.020 0.000 1.958 42 A HA -0.298 4.031 4.320 0.016 0.000 0.221 42 A C 0.808 178.401 177.584 0.015 0.000 1.178 42 A CA 2.784 54.831 52.037 0.016 0.000 0.642 42 A CB -0.385 18.622 19.000 0.012 0.000 0.816 42 A HN 0.243 8.368 8.150 0.018 0.036 0.453 43 T N -2.418 112.146 114.554 0.016 0.000 3.355 43 T HA 0.169 4.527 4.350 0.014 0.000 0.276 43 T C -1.114 173.597 174.700 0.019 0.000 1.003 43 T CA -0.949 61.160 62.100 0.015 0.000 0.943 43 T CB -0.312 68.563 68.868 0.012 0.000 1.158 43 T HN -0.551 7.568 8.240 0.018 0.132 0.513 44 E N -1.824 118.391 120.200 0.026 0.000 2.539 44 E HA -0.483 3.893 4.350 0.044 0.000 0.253 44 E C -1.755 174.867 176.600 0.036 0.000 1.145 44 E CA 1.552 57.972 56.400 0.034 0.000 0.738 44 E CB -1.876 27.839 29.700 0.026 0.000 1.308 44 E HN 0.147 8.344 8.360 0.026 0.178 0.409 45 T N -2.713 111.860 114.554 0.033 0.000 2.924 45 T HA 0.583 5.060 4.350 0.031 -0.108 0.291 45 T C -1.809 172.909 174.700 0.030 0.000 1.045 45 T CA -0.492 61.625 62.100 0.029 0.000 1.015 45 T CB 3.382 72.262 68.868 0.020 0.000 1.103 45 T HN -0.344 7.790 8.240 0.030 0.123 0.496 46 V N 1.850 121.781 119.914 0.027 0.000 2.735 46 V HA 0.374 4.576 4.120 0.011 -0.076 0.310 46 V C -2.974 173.133 176.094 0.021 0.000 1.061 46 V CA -2.594 59.717 62.300 0.017 0.000 0.913 46 V CB 3.533 35.362 31.823 0.010 0.000 1.005 46 V HN 0.883 9.090 8.190 0.028 0.000 0.428 47 N N 6.944 125.656 118.700 0.020 0.000 2.258 47 N HA 0.531 5.480 4.740 0.044 -0.182 0.299 47 N C -1.938 173.598 175.510 0.045 0.000 1.047 47 N CA -0.563 52.508 53.050 0.034 0.000 0.814 47 N CB 4.290 42.792 38.487 0.025 0.000 1.413 47 N HN 0.521 8.907 8.380 0.011 0.000 0.478 48 V N 2.957 122.925 119.914 0.090 0.000 2.577 48 V HA 0.171 4.337 4.120 0.078 0.000 0.303 48 V C -1.966 174.264 176.094 0.226 0.000 1.042 48 V CA -0.515 61.863 62.300 0.130 0.000 0.872 48 V CB 3.303 35.190 31.823 0.106 0.000 0.998 48 V HN -0.117 8.139 8.190 0.109 0.000 0.423 49 I N 7.553 128.226 120.570 0.170 0.000 2.307 49 I HA 0.543 4.940 4.170 0.078 -0.181 0.287 49 I C -0.978 175.259 176.117 0.200 0.000 1.054 49 I CA -2.852 58.523 61.300 0.125 0.000 1.218 49 I CB -1.673 36.361 38.000 0.055 0.000 1.398 49 I HN 0.828 8.999 8.210 0.120 0.111 0.475 50 Y N 3.128 123.424 120.300 -0.007 0.000 2.677 50 Y HA 0.637 5.286 4.550 -0.006 -0.103 0.334 50 Y C -2.887 173.010 175.900 -0.004 0.000 1.154 50 Y CA -3.090 55.006 58.100 -0.006 0.000 1.070 50 Y CB 2.915 41.371 38.460 -0.006 0.000 1.294 50 Y HN 1.063 9.332 8.280 -0.018 0.000 0.475 51 D N 0.403 120.906 120.400 0.172 0.000 2.313 51 D HA 0.485 5.204 4.640 -0.070 -0.121 0.239 51 D C -1.126 175.236 176.300 0.102 0.000 1.142 51 D CA -3.414 50.610 54.000 0.040 0.000 0.847 51 D CB 2.619 43.454 40.800 0.058 0.000 1.082 51 D HN 0.268 8.681 8.370 0.300 0.136 0.480 52 P HA 0.282 5.020 4.420 0.274 -0.154 0.255 52 P C -1.378 175.957 177.300 0.058 0.000 1.301 52 P CA 0.059 63.161 63.100 0.005 0.000 0.817 52 P CB -0.178 31.411 31.700 -0.184 0.000 1.259 53 A N -0.812 122.036 122.820 0.047 0.000 1.997 53 A HA 0.029 4.372 4.320 0.037 0.000 0.212 53 A C 0.573 178.193 177.584 0.060 0.000 1.178 53 A CA 1.128 53.191 52.037 0.043 0.000 0.698 53 A CB 0.343 19.357 19.000 0.022 0.000 0.842 53 A HN 0.031 8.528 8.150 0.043 -0.321 0.458 54 E N -1.989 118.261 120.200 0.083 0.000 2.134 54 E HA 0.104 4.483 4.350 0.048 0.000 0.194 54 E C 0.733 177.381 176.600 0.079 0.000 0.937 54 E CA 1.015 57.456 56.400 0.069 0.000 0.874 54 E CB 1.859 31.596 29.700 0.061 0.000 0.853 54 E HN 0.169 8.777 8.360 0.101 -0.187 0.471 55 T N -1.263 113.374 114.554 0.138 0.000 2.770 55 T HA 0.174 4.540 4.350 0.026 0.000 0.281 55 T C -1.006 173.831 174.700 0.229 0.000 0.981 55 T CA -0.599 61.563 62.100 0.104 0.000 0.955 55 T CB 1.255 70.055 68.868 -0.114 0.000 1.060 55 T HN -0.051 8.316 8.240 0.212 0.000 0.531 56 G N -1.373 107.485 108.800 0.098 0.000 2.529 56 G HA2 -0.008 4.180 3.960 0.381 0.000 0.238 56 G HA3 -0.008 4.017 3.960 0.108 0.000 0.238 56 G C -0.637 174.241 174.900 -0.037 0.000 1.207 56 G CA 0.816 46.012 45.100 0.160 0.000 0.928 56 G HN -0.338 7.862 8.290 -0.150 0.000 0.495 57 T N -1.033 113.526 114.554 0.008 0.000 2.942 57 T HA -0.098 4.219 4.350 -0.055 0.000 0.265 57 T C 1.878 176.547 174.700 -0.051 0.000 1.062 57 T CA 2.860 64.944 62.100 -0.027 0.000 1.139 57 T CB -0.144 68.733 68.868 0.014 0.000 0.883 57 T HN -0.057 8.205 8.240 0.036 0.000 0.468 58 A N 2.102 124.902 122.820 -0.033 0.000 1.859 58 A HA -0.244 4.071 4.320 -0.009 0.000 0.218 58 A C 2.038 179.599 177.584 -0.038 0.000 1.209 58 A CA 3.243 55.267 52.037 -0.023 0.000 0.639 58 A CB -1.075 17.919 19.000 -0.011 0.000 0.835 58 A HN 0.197 8.318 8.150 -0.013 0.022 0.450 59 A N -3.188 119.594 122.820 -0.064 0.000 1.968 59 A HA -0.133 4.325 4.320 -0.041 -0.163 0.217 59 A C 2.510 180.048 177.584 -0.077 0.000 1.169 59 A CA 2.562 54.560 52.037 -0.065 0.000 0.638 59 A CB -0.628 18.327 19.000 -0.076 0.000 0.812 59 A HN 0.156 8.259 8.150 -0.079 0.000 0.446 60 I N -0.747 119.753 120.570 -0.117 0.000 2.142 60 I HA -0.536 3.567 4.170 -0.111 0.000 0.240 60 I C 1.928 178.018 176.117 -0.045 0.000 1.078 60 I CA 3.450 64.683 61.300 -0.112 0.000 1.343 60 I CB -0.195 37.699 38.000 -0.177 0.000 1.046 60 I HN -0.265 7.838 8.210 -0.147 0.018 0.405 61 Q N -0.689 119.098 119.800 -0.021 0.000 2.050 61 Q HA -0.441 3.930 4.340 0.052 0.000 0.202 61 Q C 2.436 178.456 176.000 0.033 0.000 0.980 61 Q CA 3.794 59.614 55.803 0.028 0.000 0.840 61 Q CB -0.447 28.313 28.738 0.037 0.000 0.898 61 Q HN 0.407 8.654 8.270 -0.037 0.000 0.424 62 E N -0.347 119.858 120.200 0.008 0.000 2.065 62 E HA -0.454 3.903 4.350 0.011 0.000 0.201 62 E C 2.617 179.220 176.600 0.005 0.000 1.016 62 E CA 3.212 59.615 56.400 0.005 0.000 0.818 62 E CB -0.208 29.487 29.700 -0.007 0.000 0.749 62 E HN -0.292 8.065 8.360 -0.005 0.000 0.453 63 K N -1.846 118.550 120.400 -0.008 0.000 2.026 63 K HA -0.251 4.064 4.320 -0.008 0.000 0.208 63 K C 2.346 178.951 176.600 0.009 0.000 1.048 63 K CA 2.509 58.790 56.287 -0.010 0.000 0.929 63 K CB -0.219 32.261 32.500 -0.033 0.000 0.713 63 K HN -0.078 8.052 8.250 -0.021 0.108 0.439 64 I N 0.092 120.677 120.570 0.025 0.000 2.113 64 I HA -0.574 3.623 4.170 0.044 0.000 0.242 64 I C 1.880 178.064 176.117 0.111 0.000 1.064 64 I CA 4.083 65.427 61.300 0.074 0.000 1.320 64 I CB -0.866 37.196 38.000 0.104 0.000 1.028 64 I HN 0.613 8.723 8.210 0.015 0.109 0.406 65 E N -0.527 119.725 120.200 0.086 0.000 2.023 65 E HA -0.331 4.165 4.350 0.052 -0.114 0.196 65 E C 3.382 180.006 176.600 0.039 0.000 1.003 65 E CA 2.883 59.314 56.400 0.051 0.000 0.809 65 E CB -0.536 29.174 29.700 0.016 0.000 0.755 65 E HN -0.362 8.045 8.360 0.078 0.000 0.449 66 K N -0.431 119.985 120.400 0.026 0.000 2.103 66 K HA -0.237 4.090 4.320 0.013 0.000 0.207 66 K C 2.321 178.936 176.600 0.026 0.000 1.048 66 K CA 2.232 58.529 56.287 0.017 0.000 0.930 66 K CB -0.244 32.260 32.500 0.007 0.000 0.716 66 K HN -0.664 7.600 8.250 0.023 0.000 0.444 67 L N -3.990 117.253 121.223 0.034 0.000 2.376 67 L HA -0.124 4.228 4.340 0.020 0.000 0.219 67 L C 0.452 177.378 176.870 0.093 0.000 1.133 67 L CA 0.863 55.725 54.840 0.037 0.000 0.816 67 L CB 0.439 42.497 42.059 -0.001 0.000 0.933 67 L HN 0.085 8.212 8.230 0.035 0.124 0.449 68 G N -2.889 105.980 108.800 0.116 0.000 2.255 68 G HA2 -0.383 3.676 3.960 0.078 0.000 0.239 68 G HA3 -0.383 3.646 3.960 0.113 0.000 0.239 68 G C -1.635 173.415 174.900 0.251 0.000 1.083 68 G CA 0.004 45.183 45.100 0.132 0.000 0.826 68 G HN -0.311 7.847 8.290 0.092 0.187 0.493 69 Y N -2.212 118.106 120.300 0.030 0.000 2.669 69 Y HA 0.690 5.424 4.550 0.052 -0.153 0.335 69 Y C -2.258 173.720 175.900 0.129 0.000 1.116 69 Y CA -1.440 56.695 58.100 0.058 0.000 1.081 69 Y CB 4.410 42.897 38.460 0.045 0.000 1.297 69 Y HN -0.305 8.125 8.280 0.250 0.000 0.484 70 H N -0.922 118.219 119.070 0.117 0.000 2.947 70 H HA 0.400 5.018 4.556 0.103 0.000 0.354 70 H C -2.155 173.239 175.328 0.111 0.000 1.085 70 H CA -1.165 54.934 56.048 0.085 0.000 1.253 70 H CB 3.544 33.313 29.762 0.012 0.000 1.757 70 H HN -0.195 8.169 8.280 0.139 0.000 0.523 71 V N 1.973 121.833 119.914 -0.089 0.000 2.973 71 V HA 0.481 4.698 4.120 -0.001 -0.098 0.314 71 V C -2.059 173.869 176.094 -0.276 0.000 1.066 71 V CA -2.619 59.620 62.300 -0.102 0.000 1.021 71 V CB 2.494 34.300 31.823 -0.028 0.000 1.076 71 V HN 0.099 8.200 8.190 -0.148 0.000 0.462 72 V N 2.155 121.986 119.914 -0.139 0.000 2.735 72 V HA 0.357 4.371 4.120 -0.176 0.000 0.310 72 V C -1.725 174.330 176.094 -0.065 0.000 1.061 72 V CA -0.969 61.258 62.300 -0.122 0.000 0.913 72 V CB 4.091 35.867 31.823 -0.078 0.000 1.005 72 V HN 0.640 8.665 8.190 -0.067 0.125 0.428 73 I N 5.097 125.634 120.570 -0.054 0.000 2.557 73 I HA 0.308 4.468 4.170 -0.018 0.000 0.277 73 I C 0.253 176.360 176.117 -0.016 0.000 1.106 73 I CA -1.522 59.762 61.300 -0.027 0.000 1.180 73 I CB -1.935 36.052 38.000 -0.022 0.000 1.392 73 I HN 0.360 8.531 8.210 -0.065 0.000 0.506 74 E N 3.176 123.369 120.200 -0.012 0.000 2.511 74 E HA -0.050 4.296 4.350 -0.007 0.000 0.196 74 E C 0.737 177.335 176.600 -0.002 0.000 1.066 74 E CA 1.257 57.653 56.400 -0.007 0.000 0.871 74 E CB 0.039 29.736 29.700 -0.005 0.000 0.863 74 E HN 0.527 8.879 8.360 -0.013 0.000 0.520 75 G N -0.145 108.655 108.800 -0.001 0.000 2.545 75 G HA2 -0.105 3.856 3.960 0.002 0.000 0.212 75 G HA3 -0.105 3.857 3.960 0.004 0.000 0.212 75 G C -0.692 174.210 174.900 0.003 0.000 1.144 75 G CA -0.209 44.892 45.100 0.002 0.000 0.813 75 G HN 0.044 8.235 8.290 -0.002 0.098 0.531 76 R N 0.000 120.502 120.500 0.003 0.000 2.786 76 R HA 0.000 4.343 4.340 0.005 0.000 0.208 76 R CA 0.000 56.102 56.100 0.004 0.000 0.921 76 R CB 0.000 30.304 30.300 0.006 0.000 0.687 76 R HN 0.000 8.271 8.270 0.001 0.000 0.535