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 1iio_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSHXMKMGVK EDIRGQIIGA LAGADFPINS PEELMAALPN GPDTTCKSGD DATA SEQUENCE VELKASDAGQ VLTADDFPFK SAEEVADTIV NKAGL 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.912 3.960 -0.080 0.000 0.244 -3 G C 0.000 174.650 174.900 -0.417 0.000 0.946 -3 G CA 0.000 45.010 45.100 -0.150 0.000 0.502 -2 S N 0.894 116.341 115.700 -0.422 0.000 2.552 -2 S HA 0.118 4.462 4.470 -0.210 0.000 0.289 -2 S C -0.497 173.682 174.600 -0.701 0.000 1.304 -2 S CA 0.082 58.058 58.200 -0.373 0.000 1.063 -2 S CB 0.491 63.569 63.200 -0.203 0.000 0.848 -2 S HN -0.202 7.931 8.310 -0.295 0.000 0.499 2 K N -0.465 119.971 120.400 0.060 0.000 7.314 2 K HA -0.161 4.168 4.320 0.015 0.000 0.694 2 K C -0.645 175.966 176.600 0.019 0.000 2.568 2 K CA 0.436 56.742 56.287 0.031 0.000 1.889 2 K CB 0.195 32.716 32.500 0.035 0.000 2.060 2 K HN 0.032 8.325 8.250 0.073 0.000 0.284 3 M N 1.303 120.908 119.600 0.009 0.000 2.077 3 M HA -0.117 4.368 4.480 0.008 0.000 0.261 3 M C 1.077 177.380 176.300 0.005 0.000 1.070 3 M CA 1.927 57.230 55.300 0.006 0.000 1.125 3 M CB 0.198 32.799 32.600 0.001 0.000 1.339 3 M HN 0.197 8.489 8.290 0.003 0.000 0.409 4 G N -3.479 105.323 108.800 0.003 0.000 3.611 4 G HA2 -0.169 3.794 3.960 0.005 0.000 0.217 4 G HA3 -0.169 3.793 3.960 0.003 0.000 0.217 4 G C 0.537 175.436 174.900 -0.001 0.000 1.023 4 G CA -0.209 44.892 45.100 0.003 0.000 0.887 4 G HN -0.235 8.055 8.290 0.000 0.000 0.420 5 V N 2.644 122.555 119.914 -0.004 0.000 3.241 5 V HA -0.188 4.080 4.120 -0.006 -0.151 0.269 5 V C 0.809 176.898 176.094 -0.009 0.000 1.151 5 V CA 0.965 63.261 62.300 -0.007 0.000 1.158 5 V CB -0.047 31.771 31.823 -0.009 0.000 0.764 5 V HN -0.168 8.020 8.190 -0.004 0.000 0.508 6 K N 0.024 120.418 120.400 -0.009 0.000 2.059 6 K HA -0.430 3.879 4.320 -0.017 0.000 0.212 6 K C 1.912 178.505 176.600 -0.011 0.000 1.050 6 K CA 3.414 59.694 56.287 -0.012 0.000 0.927 6 K CB -0.459 32.035 32.500 -0.010 0.000 0.714 6 K HN 0.345 8.515 8.250 -0.007 0.076 0.447 7 E N -3.387 116.809 120.200 -0.007 0.000 2.158 7 E HA -0.200 4.146 4.350 -0.007 0.000 0.191 7 E C 1.943 178.537 176.600 -0.009 0.000 0.982 7 E CA 2.331 58.727 56.400 -0.006 0.000 0.823 7 E CB -0.012 29.686 29.700 -0.002 0.000 0.766 7 E HN -0.541 7.817 8.360 -0.004 -0.000 0.468 8 D N 0.969 121.364 120.400 -0.009 0.000 2.084 8 D HA -0.232 4.402 4.640 -0.009 0.000 0.194 8 D C 2.369 178.660 176.300 -0.014 0.000 0.990 8 D CA 3.838 57.832 54.000 -0.010 0.000 0.826 8 D CB -0.122 40.672 40.800 -0.008 0.000 0.971 8 D HN -0.608 7.652 8.370 -0.007 0.105 0.453 9 I N -0.214 120.347 120.570 -0.016 0.000 2.202 9 I HA -0.400 3.965 4.170 -0.020 -0.208 0.242 9 I C 2.091 178.193 176.117 -0.024 0.000 1.091 9 I CA 3.421 64.709 61.300 -0.020 0.000 1.368 9 I CB 0.084 38.072 38.000 -0.021 0.000 1.058 9 I HN 0.481 8.566 8.210 -0.014 0.117 0.410 10 R N -0.185 120.301 120.500 -0.023 0.000 2.127 10 R HA -0.399 3.921 4.340 -0.034 0.000 0.238 10 R C 2.163 178.448 176.300 -0.025 0.000 1.134 10 R CA 3.605 59.689 56.100 -0.026 0.000 0.975 10 R CB -0.546 29.742 30.300 -0.021 0.000 0.865 10 R HN -0.442 7.816 8.270 -0.020 0.000 0.447 11 G N -2.670 106.118 108.800 -0.020 0.000 2.418 11 G HA2 -0.241 3.710 3.960 -0.016 0.000 0.217 11 G HA3 -0.241 3.749 3.960 -0.014 -0.038 0.217 11 G C 1.002 175.889 174.900 -0.021 0.000 1.158 11 G CA 1.852 46.941 45.100 -0.018 0.000 0.771 11 G HN 0.092 8.140 8.290 -0.017 0.232 0.545 12 Q N 1.308 121.094 119.800 -0.023 0.000 2.167 12 Q HA -0.265 4.061 4.340 -0.023 0.000 0.202 12 Q C 2.689 178.668 176.000 -0.034 0.000 0.970 12 Q CA 2.522 58.309 55.803 -0.026 0.000 0.855 12 Q CB -0.106 28.617 28.738 -0.025 0.000 0.911 12 Q HN -0.393 7.745 8.270 -0.022 0.119 0.438 13 I N 0.752 121.298 120.570 -0.039 0.000 2.233 13 I HA -0.422 3.714 4.170 -0.056 0.000 0.243 13 I C 2.050 178.134 176.117 -0.055 0.000 1.093 13 I CA 3.841 65.109 61.300 -0.053 0.000 1.380 13 I CB -0.027 37.937 38.000 -0.060 0.000 1.067 13 I HN 0.141 8.192 8.210 -0.035 0.137 0.413 14 I N 0.007 120.551 120.570 -0.044 0.000 2.127 14 I HA -0.447 3.696 4.170 -0.045 0.000 0.241 14 I C 2.449 178.546 176.117 -0.034 0.000 1.075 14 I CA 2.837 64.114 61.300 -0.037 0.000 1.334 14 I CB -1.262 36.723 38.000 -0.024 0.000 1.040 14 I HN 0.404 8.591 8.210 -0.038 0.000 0.405 15 G N -2.396 106.387 108.800 -0.029 0.000 2.422 15 G HA2 -0.230 3.717 3.960 -0.022 0.000 0.218 15 G HA3 -0.230 3.716 3.960 -0.023 0.000 0.218 15 G C 0.219 175.099 174.900 -0.033 0.000 1.146 15 G CA 1.541 46.625 45.100 -0.026 0.000 0.769 15 G HN -0.425 7.849 8.290 -0.027 0.000 0.547 16 A N 1.003 123.799 122.820 -0.040 0.000 2.019 16 A HA -0.215 4.081 4.320 -0.041 0.000 0.219 16 A C 1.346 178.895 177.584 -0.058 0.000 1.164 16 A CA 2.143 54.152 52.037 -0.047 0.000 0.644 16 A CB 0.139 19.110 19.000 -0.050 0.000 0.805 16 A HN -0.348 7.590 8.150 -0.039 0.189 0.449 17 L N -2.979 118.206 121.223 -0.063 0.000 2.270 17 L HA -0.055 4.229 4.340 -0.092 0.000 0.210 17 L C 0.093 176.927 176.870 -0.060 0.000 1.104 17 L CA 0.647 55.441 54.840 -0.076 0.000 0.804 17 L CB 0.163 42.170 42.059 -0.085 0.000 0.937 17 L HN -0.185 7.867 8.230 -0.057 0.144 0.450 18 A N -1.784 121.011 122.820 -0.042 0.000 2.546 18 A HA -0.174 4.134 4.320 -0.021 0.000 0.243 18 A C 0.021 177.585 177.584 -0.034 0.000 1.063 18 A CA 2.015 54.034 52.037 -0.029 0.000 0.757 18 A CB 0.087 19.075 19.000 -0.020 0.000 0.991 18 A HN -0.645 7.349 8.150 -0.040 0.132 0.503 19 G N 1.232 110.014 108.800 -0.030 0.000 2.391 19 G HA2 -0.266 3.680 3.960 -0.023 0.000 0.204 19 G HA3 -0.266 3.672 3.960 -0.036 0.000 0.204 19 G C -0.462 174.409 174.900 -0.048 0.000 1.012 19 G CA -0.558 44.522 45.100 -0.033 0.000 0.651 19 G HN 0.317 8.595 8.290 -0.021 0.000 0.494 20 A N 0.417 123.193 122.820 -0.073 0.000 2.377 20 A HA -0.131 4.121 4.320 -0.112 0.000 0.274 20 A C -0.615 176.904 177.584 -0.110 0.000 1.178 20 A CA 0.135 52.103 52.037 -0.115 0.000 0.836 20 A CB 0.678 19.575 19.000 -0.172 0.000 1.111 20 A HN -0.623 7.416 8.150 -0.071 0.069 0.517 21 D N -1.320 118.978 120.400 -0.170 0.000 1.392 21 D HA -0.202 4.400 4.640 -0.063 0.000 0.319 21 D C 0.798 177.059 176.300 -0.066 0.000 1.214 21 D CA 1.357 55.278 54.000 -0.131 0.000 1.004 21 D CB 0.308 40.993 40.800 -0.192 0.000 1.823 21 D HN -0.081 8.155 8.370 -0.224 0.000 0.586 22 F N -0.768 119.185 119.950 0.004 0.000 2.579 22 F HA 0.024 4.559 4.527 0.012 0.000 0.311 22 F C -1.403 174.400 175.800 0.006 0.000 1.272 22 F CA -2.580 55.427 58.000 0.013 0.000 1.335 22 F CB -2.031 36.986 39.000 0.029 0.000 1.191 22 F HN 0.314 8.861 8.300 -0.170 -0.349 0.575 23 P HA -0.021 4.513 4.420 0.191 0.000 0.238 23 P C -2.029 175.569 177.300 0.496 0.000 1.729 23 P CA 0.564 63.898 63.100 0.391 0.000 1.055 23 P CB -2.257 29.586 31.700 0.239 0.000 1.980 24 I N -3.510 117.121 120.570 0.102 0.000 5.599 24 I HA -0.336 3.710 4.170 -0.206 0.000 0.127 24 I C -1.916 173.841 176.117 -0.600 0.000 1.815 24 I CA -0.904 60.350 61.300 -0.076 0.000 2.037 24 I CB -2.940 35.150 38.000 0.150 0.000 3.364 24 I HN 0.842 8.925 8.210 -0.108 0.062 0.169 25 N N 5.288 123.154 118.700 -1.390 0.000 2.874 25 N HA -0.192 3.276 4.740 -2.118 0.000 0.316 25 N C -0.969 174.111 175.510 -0.716 0.000 1.205 25 N CA 0.546 52.761 53.050 -1.391 0.000 1.180 25 N CB -1.308 36.621 38.487 -0.930 0.000 1.450 25 N HN 0.177 7.933 8.380 -1.041 0.000 0.528 26 S N -0.986 114.454 115.700 -0.434 0.000 3.568 26 S HA -0.266 4.152 4.470 -0.087 0.000 0.835 26 S C -1.516 172.863 174.600 -0.368 0.000 1.288 26 S CA 1.233 59.140 58.200 -0.488 0.000 0.971 26 S CB -1.474 60.733 63.200 -1.655 0.000 0.503 26 S HN 0.302 8.507 8.310 -0.083 0.056 0.380 27 P HA -0.279 4.041 4.420 -0.167 0.000 0.217 27 P C 1.516 178.711 177.300 -0.174 0.000 1.148 27 P CA 2.667 65.671 63.100 -0.160 0.000 0.834 27 P CB -0.045 31.612 31.700 -0.072 0.000 0.783 28 E N -2.508 117.565 120.200 -0.211 0.000 2.033 28 E HA -0.421 3.872 4.350 -0.094 0.000 0.199 28 E C 2.230 178.727 176.600 -0.172 0.000 1.011 28 E CA 3.250 59.556 56.400 -0.157 0.000 0.815 28 E CB -0.747 28.870 29.700 -0.138 0.000 0.755 28 E HN -0.244 7.927 8.360 -0.276 0.024 0.451 29 E N -0.775 119.272 120.200 -0.254 0.000 2.021 29 E HA -0.169 4.078 4.350 -0.171 0.000 0.189 29 E C 2.535 179.003 176.600 -0.220 0.000 0.980 29 E CA 2.331 58.590 56.400 -0.235 0.000 0.803 29 E CB -0.243 29.262 29.700 -0.325 0.000 0.766 29 E HN -0.701 7.445 8.360 -0.356 0.000 0.449 30 L N -2.094 118.970 121.223 -0.266 0.000 2.043 30 L HA -0.261 3.956 4.340 -0.205 0.000 0.212 30 L C 2.030 178.807 176.870 -0.155 0.000 1.075 30 L CA 3.490 58.201 54.840 -0.214 0.000 0.752 30 L CB -0.853 41.069 42.059 -0.229 0.000 0.891 30 L HN -0.092 7.937 8.230 -0.335 0.000 0.432 31 M N -0.773 118.739 119.600 -0.146 0.000 2.229 31 M HA -0.505 3.915 4.480 -0.100 0.000 0.264 31 M C 1.036 177.282 176.300 -0.090 0.000 1.063 31 M CA 3.117 58.353 55.300 -0.107 0.000 1.114 31 M CB -0.221 32.324 32.600 -0.092 0.000 1.387 31 M HN -0.224 7.847 8.290 -0.167 0.119 0.420 32 A N -2.492 120.267 122.820 -0.101 0.000 1.969 32 A HA -0.187 4.094 4.320 -0.065 0.000 0.218 32 A C 1.430 178.969 177.584 -0.075 0.000 1.169 32 A CA 2.323 54.311 52.037 -0.081 0.000 0.635 32 A CB -0.504 18.445 19.000 -0.085 0.000 0.810 32 A HN -0.876 7.041 8.150 -0.125 0.158 0.445 33 A N -2.295 120.472 122.820 -0.089 0.000 1.930 33 A HA -0.174 4.106 4.320 -0.067 0.000 0.217 33 A C 0.199 177.746 177.584 -0.061 0.000 1.175 33 A CA 1.007 52.999 52.037 -0.076 0.000 0.627 33 A CB 0.209 19.155 19.000 -0.089 0.000 0.815 33 A HN -0.314 7.634 8.150 -0.110 0.136 0.443 34 L N -1.196 119.987 121.223 -0.065 0.000 2.837 34 L HA -0.210 4.341 4.340 -0.054 -0.243 0.300 34 L C 0.414 177.259 176.870 -0.042 0.000 1.211 34 L CA 0.512 55.320 54.840 -0.054 0.000 0.890 34 L CB -1.117 40.910 42.059 -0.054 0.000 1.200 34 L HN -0.821 7.362 8.230 -0.077 0.000 0.492 35 P HA -0.190 4.214 4.420 -0.028 0.000 0.219 35 P C 0.045 177.330 177.300 -0.026 0.000 1.146 35 P CA 1.959 65.042 63.100 -0.029 0.000 0.808 35 P CB 0.176 31.861 31.700 -0.026 0.000 0.779 36 N N -3.844 114.839 118.700 -0.027 0.000 2.331 36 N HA -0.159 4.568 4.740 -0.021 0.000 0.180 36 N C 0.488 175.983 175.510 -0.024 0.000 1.019 36 N CA 0.611 53.647 53.050 -0.024 0.000 0.881 36 N CB 0.510 38.982 38.487 -0.024 0.000 0.972 36 N HN -0.060 8.269 8.380 -0.030 0.033 0.435 37 G N -0.311 108.472 108.800 -0.028 0.000 4.391 37 G HA2 -0.278 3.665 3.960 -0.030 0.000 0.210 37 G HA3 -0.278 3.669 3.960 -0.023 0.000 0.210 37 G C -1.873 173.010 174.900 -0.028 0.000 1.547 37 G CA -0.215 44.869 45.100 -0.027 0.000 1.103 37 G HN -0.192 7.948 8.290 -0.032 0.131 0.637 38 P HA 0.168 4.573 4.420 -0.024 0.000 0.226 38 P C -1.865 175.419 177.300 -0.026 0.000 1.758 38 P CA -1.139 61.947 63.100 -0.023 0.000 0.896 38 P CB -1.360 30.329 31.700 -0.018 0.000 1.784 39 D N -4.317 116.064 120.400 -0.033 0.000 4.693 39 D HA -0.467 4.147 4.640 -0.044 0.000 0.242 39 D C -1.249 175.032 176.300 -0.032 0.000 1.084 39 D CA 0.902 54.880 54.000 -0.037 0.000 1.227 39 D CB -1.728 39.051 40.800 -0.035 0.000 0.779 39 D HN -0.246 7.999 8.370 -0.035 0.104 0.380 40 T N 1.349 115.882 114.554 -0.035 0.000 2.926 40 T HA -0.150 4.184 4.350 -0.026 0.000 0.307 40 T C -0.437 174.244 174.700 -0.030 0.000 1.059 40 T CA 0.333 62.415 62.100 -0.030 0.000 1.122 40 T CB 0.686 69.536 68.868 -0.031 0.000 0.972 40 T HN 0.032 8.249 8.240 -0.039 0.000 0.545 41 T N 7.992 122.531 114.554 -0.025 0.000 2.758 41 T HA 0.128 4.461 4.350 -0.027 0.000 0.285 41 T C 0.441 175.128 174.700 -0.023 0.000 0.981 41 T CA 0.019 62.104 62.100 -0.024 0.000 0.965 41 T CB 0.944 69.801 68.868 -0.020 0.000 0.927 41 T HN 0.121 8.348 8.240 -0.023 0.000 0.448 42 C N 9.055 128.340 119.300 -0.026 0.000 2.554 42 C HA -0.090 4.357 4.460 -0.022 0.000 0.434 42 C C -0.788 174.190 174.990 -0.020 0.000 1.316 42 C CA -0.452 58.551 59.018 -0.024 0.000 1.671 42 C CB -2.068 25.655 27.740 -0.028 0.000 2.172 42 C HN 0.563 8.776 8.230 -0.028 0.000 0.601 43 K N 0.258 120.648 120.400 -0.018 0.000 2.237 43 K HA 0.034 4.505 4.320 -0.015 -0.160 0.270 43 K C -0.758 175.835 176.600 -0.013 0.000 1.015 43 K CA -0.223 56.055 56.287 -0.015 0.000 0.949 43 K CB 0.975 33.467 32.500 -0.013 0.000 0.976 43 K HN -0.606 7.528 8.250 -0.018 0.106 0.472 44 S N 2.576 118.269 115.700 -0.012 0.000 2.603 44 S HA 0.158 4.622 4.470 -0.010 0.000 0.274 44 S C 0.303 174.898 174.600 -0.008 0.000 1.168 44 S CA 0.050 58.244 58.200 -0.010 0.000 0.963 44 S CB 1.810 65.004 63.200 -0.010 0.000 1.078 44 S HN 0.530 8.833 8.310 -0.012 0.000 0.477 45 G N 7.753 116.548 108.800 -0.007 0.000 3.163 45 G HA2 -0.406 3.551 3.960 -0.005 0.000 0.227 45 G HA3 -0.406 3.551 3.960 -0.005 0.000 0.227 45 G C -0.614 174.283 174.900 -0.006 0.000 1.300 45 G CA 2.325 47.422 45.100 -0.006 0.000 0.867 45 G HN 0.711 8.996 8.290 -0.007 0.000 0.533 46 D N -2.853 117.543 120.400 -0.006 0.000 1.521 46 D HA -0.109 4.527 4.640 -0.006 0.000 0.712 46 D C 0.009 176.304 176.300 -0.008 0.000 0.743 46 D CA 0.230 54.226 54.000 -0.006 0.000 1.202 46 D CB 1.226 42.023 40.800 -0.005 0.000 1.434 46 D HN 0.064 8.324 8.370 -0.007 0.105 0.482 47 V N 2.680 122.589 119.914 -0.008 0.000 2.655 47 V HA -0.099 4.015 4.120 -0.010 0.000 0.300 47 V C -0.499 175.588 176.094 -0.012 0.000 1.044 47 V CA 0.540 62.834 62.300 -0.010 0.000 1.095 47 V CB 0.221 32.037 31.823 -0.012 0.000 0.952 47 V HN -0.480 7.705 8.190 -0.008 0.000 0.485 48 E N 6.390 126.583 120.200 -0.013 0.000 2.234 48 E HA 0.250 4.591 4.350 -0.016 0.000 0.266 48 E C -1.932 174.657 176.600 -0.017 0.000 0.877 48 E CA -1.236 55.155 56.400 -0.015 0.000 0.758 48 E CB 2.932 32.624 29.700 -0.013 0.000 1.170 48 E HN 0.057 8.409 8.360 -0.012 0.000 0.415 49 L N 2.991 124.201 121.223 -0.021 0.000 2.455 49 L HA 0.357 4.683 4.340 -0.023 0.000 0.264 49 L C -2.110 174.742 176.870 -0.030 0.000 0.968 49 L CA -0.801 54.024 54.840 -0.025 0.000 0.827 49 L CB 3.145 45.188 42.059 -0.027 0.000 1.317 49 L HN 0.296 8.513 8.230 -0.021 0.000 0.407 50 K N -1.290 119.090 120.400 -0.034 0.000 2.770 50 K HA 0.201 4.492 4.320 -0.049 0.000 0.289 50 K C -1.301 175.270 176.600 -0.049 0.000 1.051 50 K CA -0.329 55.933 56.287 -0.043 0.000 0.814 50 K CB 1.277 33.755 32.500 -0.037 0.000 1.512 50 K HN -0.074 8.157 8.250 -0.031 0.000 0.368 51 A N -0.974 121.810 122.820 -0.060 0.000 1.898 51 A HA -0.196 4.078 4.320 -0.077 0.000 0.216 51 A C 1.618 179.176 177.584 -0.044 0.000 1.181 51 A CA 3.466 55.463 52.037 -0.067 0.000 0.620 51 A CB -0.676 18.272 19.000 -0.086 0.000 0.819 51 A HN 0.771 8.884 8.150 -0.061 0.000 0.442 52 S N -2.560 113.119 115.700 -0.036 0.000 2.345 52 S HA -0.354 4.104 4.470 -0.021 0.000 0.220 52 S C 1.869 176.460 174.600 -0.015 0.000 1.031 52 S CA 2.740 60.926 58.200 -0.023 0.000 0.996 52 S CB -0.305 62.882 63.200 -0.022 0.000 0.882 52 S HN 0.262 8.548 8.310 -0.040 0.000 0.445 53 D N 0.055 120.445 120.400 -0.017 0.000 2.103 53 D HA -0.175 4.460 4.640 -0.008 0.000 0.199 53 D C 0.671 176.966 176.300 -0.009 0.000 0.978 53 D CA 2.555 56.548 54.000 -0.012 0.000 0.829 53 D CB -0.585 40.207 40.800 -0.014 0.000 0.981 53 D HN 0.041 8.398 8.370 -0.022 0.000 0.464 54 A N -1.306 121.505 122.820 -0.015 0.000 1.887 54 A HA -0.036 4.281 4.320 -0.005 0.000 0.212 54 A C 1.526 179.108 177.584 -0.003 0.000 1.198 54 A CA 2.006 54.036 52.037 -0.011 0.000 0.628 54 A CB 0.540 19.527 19.000 -0.021 0.000 0.847 54 A HN -0.025 8.009 8.150 -0.022 0.103 0.449 55 G N -1.426 107.365 108.800 -0.015 0.000 2.517 55 G HA2 -0.477 3.483 3.960 -0.001 0.000 0.222 55 G HA3 -0.477 3.625 3.960 -0.022 -0.154 0.222 55 G C 1.210 176.128 174.900 0.030 0.000 1.109 55 G CA 2.104 47.203 45.100 -0.003 0.000 0.746 55 G HN -0.181 8.001 8.290 -0.029 0.090 0.576 56 Q N -0.128 119.685 119.800 0.021 0.000 2.197 56 Q HA -0.381 3.979 4.340 0.033 0.000 0.211 56 Q C 1.679 177.706 176.000 0.046 0.000 0.993 56 Q CA 2.525 58.347 55.803 0.031 0.000 0.883 56 Q CB -1.193 27.556 28.738 0.020 0.000 0.916 56 Q HN -0.426 7.806 8.270 0.009 0.044 0.418 57 V N -6.709 113.234 119.914 0.048 0.000 2.515 57 V HA -0.200 3.948 4.120 0.047 0.000 0.250 57 V C 0.191 176.337 176.094 0.086 0.000 1.058 57 V CA 1.696 64.031 62.300 0.057 0.000 1.064 57 V CB -0.028 31.826 31.823 0.052 0.000 0.675 57 V HN -0.369 7.820 8.190 0.038 0.023 0.461 58 L N 0.299 121.594 121.223 0.120 0.000 2.477 58 L HA -0.106 4.462 4.340 0.180 -0.120 0.272 58 L C 0.227 177.188 176.870 0.150 0.000 1.157 58 L CA 0.038 54.988 54.840 0.183 0.000 0.889 58 L CB -1.384 40.855 42.059 0.299 0.000 1.158 58 L HN -0.222 7.929 8.230 0.104 0.142 0.473 59 T N 0.049 114.678 114.554 0.126 0.000 2.793 59 T HA 0.074 4.487 4.350 0.105 0.000 0.299 59 T C 1.476 176.279 174.700 0.171 0.000 1.038 59 T CA -1.659 60.508 62.100 0.112 0.000 0.948 59 T CB 1.398 70.304 68.868 0.064 0.000 1.231 59 T HN -0.287 8.272 8.240 0.106 -0.255 0.538 60 A N -0.756 122.149 122.820 0.141 0.000 1.902 60 A HA -0.247 4.290 4.320 0.362 0.000 0.217 60 A C 1.994 179.669 177.584 0.151 0.000 1.181 60 A CA 2.991 55.128 52.037 0.166 0.000 0.623 60 A CB -0.693 18.307 19.000 -0.002 0.000 0.818 60 A HN 0.431 8.634 8.150 0.089 0.000 0.443 61 D N -1.616 118.816 120.400 0.054 0.000 2.265 61 D HA -0.261 4.371 4.640 -0.014 0.000 0.208 61 D C 0.554 176.887 176.300 0.056 0.000 0.977 61 D CA 2.671 56.683 54.000 0.020 0.000 0.871 61 D CB -0.709 40.080 40.800 -0.019 0.000 0.925 61 D HN 0.276 8.667 8.370 0.035 0.000 0.485 62 D N -1.249 119.202 120.400 0.085 0.000 2.384 62 D HA -0.200 4.234 4.640 -0.343 0.000 0.222 62 D C 1.430 177.834 176.300 0.172 0.000 0.976 62 D CA 1.928 55.892 54.000 -0.059 0.000 0.915 62 D CB -0.544 40.297 40.800 0.067 0.000 0.896 62 D HN -0.643 7.642 8.370 0.124 0.160 0.523 63 F N 0.662 120.677 119.950 0.107 0.000 2.041 63 F HA -0.301 4.393 4.527 0.279 0.000 0.296 63 F C -1.056 174.984 175.800 0.401 0.000 1.147 63 F CA 3.118 61.263 58.000 0.242 0.000 1.214 63 F CB -2.342 36.764 39.000 0.177 0.000 0.947 63 F HN -0.203 8.277 8.300 0.599 0.180 0.511 64 P HA -0.117 4.252 4.420 -0.085 0.000 0.244 64 P C -1.647 175.672 177.300 0.032 0.000 1.723 64 P CA -0.106 63.052 63.100 0.097 0.000 1.110 64 P CB -1.643 30.042 31.700 -0.026 0.000 1.972 65 F N 2.340 122.385 119.950 0.159 0.000 2.429 65 F HA -0.143 4.431 4.527 0.079 0.000 0.348 65 F C 1.185 176.999 175.800 0.024 0.000 1.109 65 F CA 0.104 58.171 58.000 0.112 0.000 1.232 65 F CB 2.008 41.111 39.000 0.172 0.000 1.157 65 F HN -0.001 8.685 8.300 0.710 0.040 0.564 66 K N 6.704 127.250 120.400 0.243 0.000 2.360 66 K HA -0.211 4.134 4.320 0.042 0.000 0.225 66 K C -0.920 175.776 176.600 0.160 0.000 1.246 66 K CA 0.117 56.482 56.287 0.130 0.000 1.198 66 K CB -1.951 30.604 32.500 0.091 0.000 1.348 66 K HN 0.837 9.701 8.250 0.244 -0.468 0.232 67 S N 0.386 116.181 115.700 0.159 0.000 3.650 67 S HA -0.422 4.366 4.470 0.182 -0.208 0.800 67 S C 0.849 175.520 174.600 0.119 0.000 1.435 67 S CA 0.232 58.518 58.200 0.142 0.000 1.244 67 S CB 0.470 63.718 63.200 0.081 0.000 0.437 67 S HN 0.507 8.844 8.310 0.140 0.057 0.571 68 A N 2.835 125.696 122.820 0.068 0.000 1.986 68 A HA -0.309 3.975 4.320 -0.060 0.000 0.220 68 A C 1.467 179.042 177.584 -0.016 0.000 1.171 68 A CA 2.796 54.828 52.037 -0.008 0.000 0.640 68 A CB -0.526 18.466 19.000 -0.014 0.000 0.811 68 A HN 0.738 8.938 8.150 0.083 0.000 0.451 69 E N -2.381 117.831 120.200 0.020 0.000 2.058 69 E HA -0.378 3.975 4.350 0.005 0.000 0.194 69 E C 2.117 178.736 176.600 0.032 0.000 0.997 69 E CA 3.075 59.487 56.400 0.020 0.000 0.801 69 E CB -0.988 28.730 29.700 0.030 0.000 0.746 69 E HN 0.672 9.023 8.360 0.035 0.030 0.450 70 E N 0.195 120.442 120.200 0.079 0.000 2.152 70 E HA -0.200 4.211 4.350 0.102 0.000 0.192 70 E C 2.379 179.048 176.600 0.116 0.000 0.983 70 E CA 2.444 58.926 56.400 0.136 0.000 0.818 70 E CB -0.198 29.635 29.700 0.220 0.000 0.758 70 E HN -0.602 7.815 8.360 0.095 0.000 0.467 71 V N 0.898 120.778 119.914 -0.056 0.000 2.343 71 V HA -0.477 3.246 4.120 -0.661 0.000 0.247 71 V C 2.015 177.982 176.094 -0.211 0.000 1.051 71 V CA 4.158 66.199 62.300 -0.431 0.000 1.036 71 V CB -0.783 30.628 31.823 -0.688 0.000 0.654 71 V HN -0.522 7.562 8.190 -0.020 0.094 0.451 72 A N -0.065 122.685 122.820 -0.116 0.000 1.858 72 A HA -0.405 3.860 4.320 -0.093 0.000 0.216 72 A C 1.913 179.475 177.584 -0.037 0.000 1.190 72 A CA 3.730 55.723 52.037 -0.073 0.000 0.617 72 A CB -0.809 18.163 19.000 -0.048 0.000 0.827 72 A HN 0.496 8.589 8.150 -0.095 0.000 0.443 73 D N -2.373 118.023 120.400 -0.007 0.000 2.144 73 D HA -0.211 4.431 4.640 0.004 0.000 0.200 73 D C 2.487 178.805 176.300 0.030 0.000 0.978 73 D CA 3.450 57.458 54.000 0.014 0.000 0.833 73 D CB -0.279 40.539 40.800 0.031 0.000 0.961 73 D HN -0.472 7.897 8.370 -0.001 0.000 0.470 74 T N 3.173 117.763 114.554 0.059 0.000 2.701 74 T HA -0.218 4.194 4.350 0.103 0.000 0.263 74 T C 1.802 176.538 174.700 0.061 0.000 1.040 74 T CA 4.205 66.369 62.100 0.108 0.000 1.147 74 T CB -0.281 68.754 68.868 0.278 0.000 0.865 74 T HN 0.106 8.273 8.240 0.057 0.107 0.426 75 I N 0.805 121.377 120.570 0.003 0.000 2.127 75 I HA -0.481 3.696 4.170 0.011 0.000 0.241 75 I C 1.578 177.687 176.117 -0.013 0.000 1.075 75 I CA 4.425 65.715 61.300 -0.017 0.000 1.334 75 I CB -0.483 37.474 38.000 -0.072 0.000 1.040 75 I HN 0.300 8.375 8.210 -0.040 0.111 0.405 76 V N -2.259 117.642 119.914 -0.021 0.000 2.392 76 V HA -0.564 3.539 4.120 -0.028 0.000 0.249 76 V C 1.558 177.637 176.094 -0.025 0.000 1.059 76 V CA 3.419 65.704 62.300 -0.024 0.000 1.051 76 V CB -1.302 30.506 31.823 -0.025 0.000 0.658 76 V HN -0.421 7.753 8.190 -0.027 0.000 0.455 77 N N 0.155 118.848 118.700 -0.012 0.000 2.058 77 N HA -0.344 4.589 4.740 -0.042 -0.219 0.191 77 N C 1.628 177.128 175.510 -0.017 0.000 1.037 77 N CA 2.637 55.677 53.050 -0.017 0.000 0.848 77 N CB 0.055 38.548 38.487 0.010 0.000 1.021 77 N HN -0.628 7.742 8.380 0.001 0.011 0.422 78 K N -1.577 118.827 120.400 0.006 0.000 2.057 78 K HA -0.207 4.118 4.320 0.008 0.000 0.206 78 K C 1.944 178.542 176.600 -0.003 0.000 1.050 78 K CA 2.153 58.446 56.287 0.010 0.000 0.935 78 K CB 0.101 32.621 32.500 0.033 0.000 0.715 78 K HN -0.569 7.692 8.250 0.019 0.000 0.439 79 A N -4.066 118.750 122.820 -0.008 0.000 2.015 79 A HA -0.156 4.159 4.320 -0.008 0.000 0.219 79 A C 0.099 177.668 177.584 -0.025 0.000 1.163 79 A CA 1.895 53.923 52.037 -0.014 0.000 0.646 79 A CB 0.375 19.365 19.000 -0.018 0.000 0.806 79 A HN 0.199 8.237 8.150 -0.006 0.108 0.448 80 G N -3.462 105.314 108.800 -0.040 0.000 4.332 80 G HA2 -0.144 3.776 3.960 -0.066 0.000 0.198 80 G HA3 -0.144 3.787 3.960 -0.048 0.000 0.198 80 G C -0.521 174.325 174.900 -0.090 0.000 1.460 80 G CA -0.123 44.941 45.100 -0.060 0.000 0.900 80 G HN -0.086 8.158 8.290 -0.039 0.022 0.325 81 L N 0.000 121.183 121.223 -0.066 0.000 2.949 81 L HA 0.000 4.291 4.340 -0.082 0.000 0.249 81 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 81 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 81 L HN 0.000 8.201 8.230 -0.049 0.000 0.502