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 2ko3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LALRGG 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 4.480 4.480 -0.001 0.000 0.000 1 M C 0.000 176.297 176.300 -0.004 0.000 0.000 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.000 1 M CB 0.000 32.597 32.600 -0.005 0.000 0.000 2 L N -0.075 121.148 121.223 0.000 0.000 2.436 2 L HA 0.629 5.124 4.340 -0.001 -0.156 0.265 2 L C -1.202 175.671 176.870 0.004 0.000 1.168 2 L CA -0.280 54.561 54.840 0.001 0.000 0.815 2 L CB 0.744 42.806 42.059 0.005 0.000 1.109 2 L HN 0.161 8.392 8.230 0.002 0.000 0.462 3 I N -5.707 114.866 120.570 0.005 0.000 3.467 3 I HA 0.480 4.661 4.170 0.019 0.000 0.314 3 I C -1.622 174.507 176.117 0.020 0.000 1.177 3 I CA -1.613 59.694 61.300 0.012 0.000 0.943 3 I CB 3.476 41.474 38.000 -0.002 0.000 1.338 3 I HN 0.202 8.413 8.210 0.003 0.000 0.482 4 K N -0.212 120.209 120.400 0.035 0.000 2.668 4 K HA 0.433 4.927 4.320 0.025 -0.159 0.246 4 K C -1.337 175.294 176.600 0.052 0.000 0.976 4 K CA -0.774 55.536 56.287 0.038 0.000 0.902 4 K CB 2.426 34.952 32.500 0.043 0.000 1.172 4 K HN -0.185 8.092 8.250 0.046 0.000 0.452 5 V N 5.877 125.812 119.914 0.034 0.000 2.364 5 V HA 0.285 4.617 4.120 0.064 -0.173 0.272 5 V C -0.623 175.482 176.094 0.017 0.000 1.036 5 V CA -1.292 61.029 62.300 0.036 0.000 0.880 5 V CB 0.156 31.989 31.823 0.016 0.000 0.991 5 V HN 0.777 8.979 8.190 0.021 0.000 0.460 6 K N 8.854 129.263 120.400 0.015 0.000 2.312 6 K HA 0.179 4.478 4.320 -0.035 0.000 0.287 6 K C -0.283 176.269 176.600 -0.080 0.000 1.062 6 K CA -0.315 55.942 56.287 -0.051 0.000 0.934 6 K CB 1.262 33.687 32.500 -0.125 0.000 1.027 6 K HN 0.851 9.136 8.250 0.060 0.000 0.478 7 T N 7.075 121.591 114.554 -0.063 0.000 2.868 7 T HA -0.048 4.274 4.350 -0.047 0.000 0.292 7 T C 1.428 176.082 174.700 -0.078 0.000 1.028 7 T CA 0.217 62.284 62.100 -0.056 0.000 1.059 7 T CB 0.691 69.537 68.868 -0.036 0.000 0.991 7 T HN 0.146 8.355 8.240 -0.051 0.000 0.531 8 L N -2.182 119.004 121.223 -0.061 0.000 2.261 8 L HA -0.123 4.167 4.340 -0.083 0.000 0.216 8 L C 0.248 177.086 176.870 -0.053 0.000 1.114 8 L CA 2.693 57.497 54.840 -0.061 0.000 0.777 8 L CB -0.553 41.483 42.059 -0.038 0.000 0.910 8 L HN 0.306 8.508 8.230 -0.046 0.000 0.440 9 T N -2.477 112.050 114.554 -0.044 0.000 2.978 9 T HA -0.062 4.269 4.350 -0.031 0.000 0.262 9 T C 0.406 175.082 174.700 -0.039 0.000 1.063 9 T CA 1.221 63.300 62.100 -0.035 0.000 1.140 9 T CB 0.154 69.007 68.868 -0.026 0.000 0.886 9 T HN -0.542 7.627 8.240 -0.042 0.046 0.470 10 G N -0.695 108.075 108.800 -0.050 0.000 2.296 10 G HA2 -0.271 3.646 3.960 -0.070 0.000 0.188 10 G HA3 -0.271 3.665 3.960 -0.039 0.000 0.188 10 G C -1.158 173.719 174.900 -0.038 0.000 1.000 10 G CA -0.461 44.609 45.100 -0.050 0.000 0.672 10 G HN -0.650 7.492 8.290 -0.055 0.114 0.483 11 K N 1.644 122.026 120.400 -0.030 0.000 2.368 11 K HA 0.016 4.326 4.320 -0.016 0.000 0.282 11 K C -0.872 175.716 176.600 -0.020 0.000 1.035 11 K CA 0.074 56.349 56.287 -0.021 0.000 0.973 11 K CB 0.640 33.130 32.500 -0.016 0.000 0.957 11 K HN -0.204 8.027 8.250 -0.032 0.000 0.474 12 E N 4.071 124.264 120.200 -0.011 0.000 2.130 12 E HA 0.231 4.704 4.350 -0.006 -0.127 0.284 12 E C -0.438 176.161 176.600 -0.001 0.000 1.018 12 E CA -0.667 55.731 56.400 -0.004 0.000 0.817 12 E CB -0.061 29.642 29.700 0.005 0.000 1.078 12 E HN 0.198 8.553 8.360 -0.009 0.000 0.396 13 I N 7.025 127.595 120.570 -0.000 0.000 2.304 13 I HA 0.070 4.239 4.170 -0.001 0.000 0.291 13 I C -0.457 175.663 176.117 0.004 0.000 1.018 13 I CA -0.559 60.741 61.300 -0.000 0.000 1.260 13 I CB 0.936 38.934 38.000 -0.003 0.000 1.390 13 I HN 0.587 8.796 8.210 -0.001 0.000 0.475 14 E N 8.165 128.367 120.200 0.004 0.000 2.259 14 E HA 0.348 4.876 4.350 0.008 -0.173 0.281 14 E C -0.654 175.947 176.600 0.002 0.000 1.027 14 E CA 0.126 56.529 56.400 0.005 0.000 0.838 14 E CB 1.038 30.741 29.700 0.005 0.000 1.066 14 E HN 0.291 8.653 8.360 0.002 0.000 0.401 15 I N -0.595 119.976 120.570 0.001 0.000 3.509 15 I HA 0.489 4.658 4.170 -0.003 0.000 0.311 15 I C -1.944 174.171 176.117 -0.004 0.000 1.178 15 I CA -1.833 59.466 61.300 -0.003 0.000 0.963 15 I CB 3.311 41.307 38.000 -0.006 0.000 1.352 15 I HN -0.260 7.952 8.210 0.003 0.000 0.482 16 D N 1.063 121.459 120.400 -0.006 0.000 2.763 16 D HA 0.535 5.315 4.640 -0.007 -0.144 0.235 16 D C -1.295 174.999 176.300 -0.010 0.000 1.334 16 D CA 0.073 54.068 54.000 -0.007 0.000 0.950 16 D CB 1.703 42.500 40.800 -0.004 0.000 1.433 16 D HN -0.032 8.334 8.370 -0.007 0.000 0.580 17 I N -1.029 119.532 120.570 -0.014 0.000 2.994 17 I HA 0.396 4.558 4.170 -0.013 0.000 0.306 17 I C -2.575 173.532 176.117 -0.016 0.000 1.195 17 I CA -1.548 59.742 61.300 -0.016 0.000 1.001 17 I CB 3.235 41.221 38.000 -0.023 0.000 1.244 17 I HN -0.068 8.133 8.210 -0.014 0.000 0.437 18 E N 0.580 120.771 120.200 -0.014 0.000 2.283 18 E HA 0.317 4.660 4.350 -0.011 0.000 0.271 18 E C -0.387 176.205 176.600 -0.015 0.000 1.031 18 E CA -2.358 54.035 56.400 -0.012 0.000 0.868 18 E CB 0.958 30.653 29.700 -0.008 0.000 1.094 18 E HN 0.197 8.849 8.360 -0.013 -0.299 0.401 19 P HA -0.144 4.265 4.420 -0.018 0.000 0.220 19 P C 0.314 177.611 177.300 -0.007 0.000 1.144 19 P CA 2.577 65.670 63.100 -0.012 0.000 0.800 19 P CB 0.278 31.974 31.700 -0.007 0.000 0.772 20 T N -4.097 110.454 114.554 -0.005 0.000 3.043 20 T HA -0.193 4.157 4.350 0.000 0.000 0.263 20 T C -0.865 173.833 174.700 -0.004 0.000 1.094 20 T CA 2.515 64.613 62.100 -0.002 0.000 1.127 20 T CB -0.088 68.779 68.868 -0.002 0.000 0.905 20 T HN -0.120 8.067 8.240 -0.006 0.049 0.490 21 D N 3.866 124.261 120.400 -0.008 0.000 2.368 21 D HA -0.191 4.444 4.640 -0.008 0.000 0.268 21 D C -0.536 175.757 176.300 -0.012 0.000 1.298 21 D CA 0.748 54.741 54.000 -0.011 0.000 0.938 21 D CB -0.563 40.227 40.800 -0.016 0.000 1.101 21 D HN -0.091 8.103 8.370 -0.010 0.170 0.509 22 K N 3.282 123.678 120.400 -0.007 0.000 2.286 22 K HA -0.218 4.103 4.320 0.003 0.000 0.256 22 K C 1.717 178.307 176.600 -0.016 0.000 0.999 22 K CA 0.429 56.714 56.287 -0.004 0.000 0.908 22 K CB 0.243 32.744 32.500 0.002 0.000 0.981 22 K HN -0.111 8.136 8.250 -0.005 0.000 0.500 23 V N 1.148 121.050 119.914 -0.021 0.000 2.324 23 V HA -0.527 3.557 4.120 -0.060 0.000 0.250 23 V C 1.551 177.628 176.094 -0.029 0.000 1.060 23 V CA 5.004 67.280 62.300 -0.041 0.000 1.042 23 V CB -0.575 31.219 31.823 -0.048 0.000 0.650 23 V HN -0.128 8.058 8.190 -0.007 0.000 0.450 24 E N -2.584 117.606 120.200 -0.016 0.000 2.171 24 E HA -0.373 4.046 4.350 -0.012 -0.077 0.197 24 E C 2.512 179.104 176.600 -0.013 0.000 0.997 24 E CA 2.631 59.024 56.400 -0.012 0.000 0.810 24 E CB -1.027 28.669 29.700 -0.006 0.000 0.738 24 E HN 0.147 8.494 8.360 -0.010 0.007 0.467 25 R N -1.345 119.146 120.500 -0.014 0.000 2.073 25 R HA -0.156 4.177 4.340 -0.011 0.000 0.229 25 R C 2.518 178.807 176.300 -0.018 0.000 1.120 25 R CA 2.656 58.747 56.100 -0.014 0.000 0.967 25 R CB -0.341 29.951 30.300 -0.013 0.000 0.862 25 R HN -0.049 8.075 8.270 -0.015 0.138 0.436 26 I N -0.203 120.352 120.570 -0.026 0.000 2.179 26 I HA -0.490 3.664 4.170 -0.026 0.000 0.242 26 I C 1.610 177.712 176.117 -0.024 0.000 1.088 26 I CA 4.056 65.338 61.300 -0.030 0.000 1.357 26 I CB -0.518 37.454 38.000 -0.047 0.000 1.051 26 I HN -0.835 7.271 8.210 -0.029 0.087 0.409 27 K N -0.651 119.735 120.400 -0.024 0.000 2.044 27 K HA -0.360 3.948 4.320 -0.019 0.000 0.210 27 K C 2.697 179.289 176.600 -0.014 0.000 1.049 27 K CA 3.400 59.675 56.287 -0.019 0.000 0.927 27 K CB -0.538 31.952 32.500 -0.017 0.000 0.713 27 K HN 0.181 8.414 8.250 -0.028 0.000 0.443 28 E N -1.924 118.269 120.200 -0.012 0.000 2.118 28 E HA -0.399 3.946 4.350 -0.008 0.000 0.195 28 E C 2.403 178.997 176.600 -0.009 0.000 0.992 28 E CA 3.389 59.783 56.400 -0.010 0.000 0.804 28 E CB -0.431 29.264 29.700 -0.008 0.000 0.741 28 E HN -0.516 7.836 8.360 -0.013 0.000 0.458 29 R N -1.866 118.627 120.500 -0.011 0.000 2.081 29 R HA -0.259 4.076 4.340 -0.009 0.000 0.235 29 R C 2.724 179.018 176.300 -0.009 0.000 1.131 29 R CA 2.085 58.179 56.100 -0.010 0.000 0.960 29 R CB -0.409 29.884 30.300 -0.012 0.000 0.856 29 R HN -0.523 7.631 8.270 -0.013 0.109 0.436 30 V N 0.202 120.110 119.914 -0.011 0.000 2.295 30 V HA -0.569 3.546 4.120 -0.009 0.000 0.246 30 V C 1.430 177.519 176.094 -0.008 0.000 1.049 30 V CA 4.819 67.114 62.300 -0.010 0.000 1.024 30 V CB -0.369 31.447 31.823 -0.011 0.000 0.648 30 V HN -0.168 7.926 8.190 -0.013 0.088 0.447 31 E N 0.663 120.858 120.200 -0.008 0.000 2.033 31 E HA -0.425 4.013 4.350 -0.007 -0.093 0.199 31 E C 2.407 179.003 176.600 -0.006 0.000 1.011 31 E CA 3.263 59.658 56.400 -0.007 0.000 0.815 31 E CB -0.002 29.694 29.700 -0.007 0.000 0.755 31 E HN -0.410 7.944 8.360 -0.009 0.000 0.451 32 E N -2.510 117.687 120.200 -0.006 0.000 2.219 32 E HA -0.267 4.080 4.350 -0.005 0.000 0.198 32 E C 1.864 178.461 176.600 -0.005 0.000 0.998 32 E CA 2.508 58.905 56.400 -0.005 0.000 0.818 32 E CB -0.573 29.124 29.700 -0.005 0.000 0.741 32 E HN -0.460 7.896 8.360 -0.006 0.000 0.477 33 K N -1.467 118.929 120.400 -0.006 0.000 2.005 33 K HA -0.138 4.179 4.320 -0.005 0.000 0.206 33 K C 1.482 178.079 176.600 -0.005 0.000 1.044 33 K CA 1.655 57.939 56.287 -0.005 0.000 0.942 33 K CB 0.099 32.596 32.500 -0.006 0.000 0.727 33 K HN -0.783 7.307 8.250 -0.006 0.155 0.439 34 E N -3.800 116.397 120.200 -0.006 0.000 2.127 34 E HA 0.031 4.378 4.350 -0.006 0.000 0.191 34 E C 0.444 177.041 176.600 -0.006 0.000 0.964 34 E CA 0.373 56.769 56.400 -0.007 0.000 0.832 34 E CB 2.208 31.903 29.700 -0.008 0.000 0.790 34 E HN -0.294 8.062 8.360 -0.007 0.000 0.465 35 G N -0.660 108.137 108.800 -0.006 0.000 2.468 35 G HA2 -0.305 3.707 3.960 -0.005 0.000 0.143 35 G HA3 -0.305 3.652 3.960 -0.005 0.000 0.143 35 G C -1.445 173.452 174.900 -0.005 0.000 1.065 35 G CA -0.103 44.994 45.100 -0.005 0.000 0.776 35 G HN -0.199 8.009 8.290 -0.006 0.078 0.486 36 I N -1.283 119.284 120.570 -0.006 0.000 2.686 36 I HA 0.255 4.422 4.170 -0.005 0.000 0.295 36 I C -2.545 173.568 176.117 -0.006 0.000 1.114 36 I CA -3.616 57.681 61.300 -0.006 0.000 1.038 36 I CB 3.420 41.416 38.000 -0.007 0.000 1.238 36 I HN -0.861 7.345 8.210 -0.006 0.000 0.420 37 P HA 0.131 4.548 4.420 -0.004 0.000 0.262 37 P C -1.427 175.869 177.300 -0.005 0.000 1.182 37 P CA -0.541 62.556 63.100 -0.004 0.000 0.761 37 P CB -0.355 31.343 31.700 -0.003 0.000 0.795 38 P HA -0.136 4.279 4.420 -0.008 0.000 0.217 38 P C 1.585 178.881 177.300 -0.006 0.000 1.154 38 P CA 2.118 65.214 63.100 -0.007 0.000 0.841 38 P CB 0.279 31.974 31.700 -0.008 0.000 0.788 39 Q N -3.367 116.431 119.800 -0.004 0.000 2.248 39 Q HA -0.345 3.994 4.340 -0.003 0.000 0.208 39 Q C 1.253 177.252 176.000 -0.002 0.000 0.984 39 Q CA 2.987 58.788 55.803 -0.003 0.000 0.875 39 Q CB -1.163 27.575 28.738 -0.001 0.000 0.910 39 Q HN 0.435 8.703 8.270 -0.004 0.000 0.433 40 Q N -4.536 115.262 119.800 -0.003 0.000 2.302 40 Q HA 0.037 4.561 4.340 -0.001 -0.184 0.202 40 Q C 0.345 176.344 176.000 -0.003 0.000 0.936 40 Q CA 0.560 56.362 55.803 -0.002 0.000 0.886 40 Q CB 1.196 29.933 28.738 -0.002 0.000 0.986 40 Q HN -0.623 7.602 8.270 -0.003 0.043 0.487 41 Q N -1.138 118.659 119.800 -0.005 0.000 2.454 41 Q HA -0.136 4.297 4.340 -0.005 -0.096 0.247 41 Q C -0.080 175.917 176.000 -0.005 0.000 1.028 41 Q CA 1.122 56.922 55.803 -0.006 0.000 0.910 41 Q CB 1.095 29.828 28.738 -0.009 0.000 1.276 41 Q HN -0.356 7.781 8.270 -0.005 0.130 0.489 42 R N -0.482 120.016 120.500 -0.003 0.000 2.510 42 R HA 0.294 4.630 4.340 -0.006 0.000 0.294 42 R C -2.366 173.934 176.300 0.000 0.000 1.056 42 R CA -1.434 54.665 56.100 -0.001 0.000 0.918 42 R CB 3.086 33.391 30.300 0.007 0.000 1.187 42 R HN 0.115 8.383 8.270 -0.002 0.000 0.437 43 L N 7.338 128.550 121.223 -0.019 0.000 2.295 43 L HA 0.136 4.479 4.340 0.003 0.000 0.288 43 L C -2.111 174.744 176.870 -0.026 0.000 1.079 43 L CA -0.402 54.420 54.840 -0.029 0.000 0.830 43 L CB 1.156 43.164 42.059 -0.085 0.000 1.200 43 L HN 0.637 8.849 8.230 -0.030 0.000 0.438 44 I N 7.002 127.599 120.570 0.045 0.000 2.359 44 I HA 0.184 4.375 4.170 0.036 0.000 0.294 44 I C -1.893 174.293 176.117 0.116 0.000 0.987 44 I CA -2.340 58.999 61.300 0.065 0.000 1.225 44 I CB -0.219 37.833 38.000 0.087 0.000 1.366 44 I HN 0.681 8.938 8.210 0.077 0.000 0.466 45 Y N 7.799 128.061 120.300 -0.065 0.000 2.442 45 Y HA 0.149 4.672 4.550 -0.044 0.000 0.330 45 Y C -0.717 175.251 175.900 0.114 0.000 1.100 45 Y CA -0.041 58.045 58.100 -0.024 0.000 1.034 45 Y CB 3.745 42.139 38.460 -0.111 0.000 1.285 45 Y HN -0.161 8.189 8.280 0.117 0.000 0.440 46 S N 6.271 121.848 115.700 -0.205 0.000 3.698 46 S HA -0.373 3.986 4.470 -0.184 0.000 0.338 46 S C 0.576 175.181 174.600 0.008 0.000 1.089 46 S CA 0.776 58.938 58.200 -0.064 0.000 0.991 46 S CB -0.201 63.082 63.200 0.139 0.000 0.909 46 S HN 1.051 8.988 8.310 -0.620 0.000 0.485 47 G N -4.830 103.952 108.800 -0.030 0.000 2.258 47 G HA2 -0.344 3.608 3.960 -0.013 0.000 0.274 47 G HA3 -0.344 3.610 3.960 -0.011 0.000 0.274 47 G C -0.936 173.999 174.900 0.057 0.000 1.021 47 G CA 0.605 45.706 45.100 0.001 0.000 0.798 47 G HN 0.224 8.441 8.290 -0.096 0.015 0.507 48 K N 0.125 120.599 120.400 0.123 0.000 2.535 48 K HA 0.243 4.631 4.320 0.113 0.000 0.250 48 K C -1.228 175.484 176.600 0.186 0.000 0.948 48 K CA -1.483 54.906 56.287 0.171 0.000 0.796 48 K CB 2.568 35.206 32.500 0.230 0.000 1.216 48 K HN -0.571 7.617 8.250 0.141 0.146 0.432 49 Q N 4.155 124.026 119.800 0.119 0.000 2.255 49 Q HA -0.141 4.223 4.340 0.041 0.000 0.280 49 Q C -0.308 175.743 176.000 0.084 0.000 1.068 49 Q CA 0.379 56.225 55.803 0.072 0.000 0.911 49 Q CB -0.494 28.275 28.738 0.053 0.000 1.157 49 Q HN 0.356 8.687 8.270 0.101 0.000 0.380 50 M N 5.944 125.511 119.600 -0.054 0.000 2.251 50 M HA -0.149 4.348 4.480 0.029 0.000 0.346 50 M C -0.526 175.772 176.300 -0.004 0.000 1.499 50 M CA 0.728 55.949 55.300 -0.133 0.000 1.128 50 M CB -0.295 32.030 32.600 -0.459 0.000 1.809 50 M HN 0.305 8.535 8.290 -0.100 0.000 0.464 51 N N 4.597 123.348 118.700 0.085 0.000 2.529 51 N HA -0.042 4.721 4.740 0.038 0.000 0.278 51 N C 0.977 176.512 175.510 0.040 0.000 1.146 51 N CA 0.408 53.493 53.050 0.059 0.000 0.980 51 N CB 2.240 40.771 38.487 0.074 0.000 1.124 51 N HN 0.211 8.698 8.380 0.178 0.000 0.458 52 D N 3.399 123.812 120.400 0.021 0.000 2.228 52 D HA -0.311 4.331 4.640 0.003 0.000 0.203 52 D C 1.158 177.470 176.300 0.021 0.000 0.988 52 D CA 3.414 57.422 54.000 0.013 0.000 0.864 52 D CB 0.031 40.836 40.800 0.008 0.000 0.928 52 D HN 0.543 8.924 8.370 0.019 0.000 0.469 53 E N -3.447 116.772 120.200 0.031 0.000 2.285 53 E HA -0.144 4.220 4.350 0.023 0.000 0.194 53 E C 0.752 177.378 176.600 0.043 0.000 0.997 53 E CA 1.149 57.568 56.400 0.031 0.000 0.845 53 E CB -0.001 29.717 29.700 0.030 0.000 0.782 53 E HN -0.659 7.853 8.360 0.035 -0.132 0.491 54 K N -0.339 120.103 120.400 0.069 0.000 2.362 54 K HA 0.170 4.537 4.320 0.078 0.000 0.245 54 K C -0.915 175.734 176.600 0.083 0.000 1.040 54 K CA -1.210 55.139 56.287 0.103 0.000 0.961 54 K CB 1.035 33.668 32.500 0.221 0.000 1.252 54 K HN 0.105 8.227 8.250 0.073 0.172 0.503 55 T N -7.442 107.177 114.554 0.107 0.000 2.843 55 T HA 0.282 4.650 4.350 0.030 0.000 0.302 55 T C -0.172 174.578 174.700 0.084 0.000 1.232 55 T CA -1.898 60.239 62.100 0.061 0.000 1.009 55 T CB 3.378 72.265 68.868 0.032 0.000 1.254 55 T HN -0.309 8.020 8.240 0.148 0.000 0.504 56 A N 2.030 124.858 122.820 0.013 0.000 1.903 56 A HA -0.450 3.836 4.320 -0.057 0.000 0.219 56 A C 1.299 178.897 177.584 0.023 0.000 1.191 56 A CA 3.547 55.573 52.037 -0.018 0.000 0.638 56 A CB -0.439 18.528 19.000 -0.056 0.000 0.823 56 A HN 0.275 8.420 8.150 -0.010 0.000 0.451 57 A N -2.381 120.450 122.820 0.019 0.000 1.892 57 A HA -0.390 3.933 4.320 0.005 0.000 0.218 57 A C 2.157 179.753 177.584 0.021 0.000 1.188 57 A CA 3.029 55.074 52.037 0.014 0.000 0.631 57 A CB -0.791 18.213 19.000 0.008 0.000 0.822 57 A HN -0.194 7.960 8.150 0.013 0.004 0.447 58 D N -2.275 118.148 120.400 0.039 0.000 2.182 58 D HA -0.200 4.416 4.640 -0.041 0.000 0.201 58 D C 1.061 177.310 176.300 -0.086 0.000 0.986 58 D CA 2.841 56.833 54.000 -0.014 0.000 0.847 58 D CB 0.342 41.145 40.800 0.005 0.000 0.942 58 D HN -0.326 7.987 8.370 0.060 0.092 0.467 59 Y N -3.687 116.583 120.300 -0.051 0.000 2.583 59 Y HA 0.092 4.652 4.550 0.016 0.000 0.294 59 Y C -1.708 174.147 175.900 -0.075 0.000 1.170 59 Y CA -0.177 57.889 58.100 -0.058 0.000 1.265 59 Y CB -0.345 38.019 38.460 -0.161 0.000 1.119 59 Y HN -0.679 7.598 8.280 0.226 0.138 0.522 60 K N -5.367 115.061 120.400 0.046 0.000 3.010 60 K HA -0.487 3.894 4.320 0.016 -0.052 0.255 60 K C -0.452 176.156 176.600 0.012 0.000 0.929 60 K CA 0.836 57.142 56.287 0.032 0.000 0.687 60 K CB -3.556 28.973 32.500 0.049 0.000 1.304 60 K HN -0.175 7.890 8.250 0.026 0.200 0.479 61 I N -0.424 120.106 120.570 -0.068 0.000 2.471 61 I HA -0.342 3.725 4.170 -0.172 0.000 0.294 61 I C -0.265 175.818 176.117 -0.057 0.000 1.123 61 I CA 0.654 61.861 61.300 -0.156 0.000 1.336 61 I CB -1.326 36.497 38.000 -0.295 0.000 1.430 61 I HN -0.532 7.617 8.210 -0.052 0.030 0.533 62 L N 6.884 128.103 121.223 -0.006 0.000 2.448 62 L HA 0.270 4.609 4.340 -0.002 0.000 0.258 62 L C 0.650 177.526 176.870 0.009 0.000 1.104 62 L CA -1.509 53.335 54.840 0.007 0.000 0.800 62 L CB 2.552 44.626 42.059 0.025 0.000 1.241 62 L HN -0.608 7.636 8.230 0.024 0.000 0.472 63 G N -1.091 107.714 108.800 0.010 0.000 2.255 63 G HA2 -0.328 3.828 3.960 0.006 0.000 0.267 63 G HA3 -0.328 3.638 3.960 0.010 0.000 0.267 63 G C -0.035 174.879 174.900 0.023 0.000 1.177 63 G CA 1.000 46.107 45.100 0.011 0.000 1.027 63 G HN 0.033 8.328 8.290 0.009 0.000 0.437 64 G N 6.370 115.186 108.800 0.027 0.000 2.192 64 G HA2 -0.327 3.654 3.960 0.035 0.000 0.193 64 G HA3 -0.327 3.656 3.960 0.038 0.000 0.193 64 G C 0.007 174.947 174.900 0.066 0.000 0.999 64 G CA -0.534 44.590 45.100 0.040 0.000 0.659 64 G HN 0.307 8.609 8.290 0.020 0.000 0.503 65 S N 1.759 117.505 115.700 0.077 0.000 2.552 65 S HA -0.137 4.446 4.470 0.189 0.000 0.289 65 S C -0.304 174.406 174.600 0.184 0.000 1.304 65 S CA 1.581 59.874 58.200 0.156 0.000 1.063 65 S CB 0.857 64.120 63.200 0.104 0.000 0.848 65 S HN -0.076 8.207 8.310 0.049 0.056 0.499 66 V N 6.263 126.324 119.914 0.245 0.000 2.353 66 V HA 0.119 4.509 4.120 0.162 -0.174 0.264 66 V C -0.523 175.755 176.094 0.307 0.000 1.049 66 V CA -0.194 62.230 62.300 0.207 0.000 0.896 66 V CB -0.606 31.297 31.823 0.132 0.000 1.025 66 V HN 0.394 8.736 8.190 0.253 0.000 0.475 67 L N 7.803 129.186 121.223 0.268 0.000 2.275 67 L HA 0.236 4.848 4.340 0.454 0.000 0.288 67 L C -1.013 176.019 176.870 0.271 0.000 1.046 67 L CA -1.172 53.839 54.840 0.286 0.000 0.805 67 L CB 1.065 43.204 42.059 0.133 0.000 1.193 67 L HN 0.185 8.526 8.230 0.184 0.000 0.426 68 H N 3.804 122.919 119.070 0.074 0.000 2.761 68 H HA 0.142 4.711 4.556 0.021 0.000 0.284 68 H C -1.366 173.972 175.328 0.016 0.000 1.105 68 H CA -1.061 55.004 56.048 0.028 0.000 1.352 68 H CB 1.003 30.770 29.762 0.008 0.000 1.423 68 H HN 0.147 8.614 8.280 0.311 0.000 0.464 69 L N 7.865 129.112 121.223 0.040 0.000 2.326 69 L HA 0.466 5.008 4.340 0.027 -0.186 0.278 69 L C -2.133 174.732 176.870 -0.008 0.000 1.092 69 L CA -0.568 54.279 54.840 0.012 0.000 0.810 69 L CB 1.659 43.714 42.059 -0.006 0.000 1.153 69 L HN 0.110 8.336 8.230 -0.007 0.000 0.439 70 V N 1.128 121.044 119.914 0.003 0.000 3.114 70 V HA 0.299 4.411 4.120 -0.014 0.000 0.308 70 V C -2.229 173.864 176.094 -0.001 0.000 1.168 70 V CA -2.564 59.735 62.300 -0.001 0.000 1.015 70 V CB 3.074 34.905 31.823 0.014 0.000 1.050 70 V HN 0.200 8.395 8.190 0.009 0.000 0.433 71 L N 1.691 122.912 121.223 -0.003 0.000 2.417 71 L HA 0.115 4.453 4.340 -0.003 0.000 0.268 71 L C -1.067 175.804 176.870 0.002 0.000 1.158 71 L CA -0.063 54.776 54.840 -0.002 0.000 0.819 71 L CB 0.949 43.006 42.059 -0.004 0.000 1.112 71 L HN 0.076 8.303 8.230 -0.005 0.000 0.458 72 A N 4.618 127.439 122.820 0.002 0.000 2.500 72 A HA 0.498 4.821 4.320 0.005 0.000 0.288 72 A C -2.697 174.889 177.584 0.003 0.000 1.045 72 A CA -0.072 51.967 52.037 0.004 0.000 0.830 72 A CB 1.543 20.547 19.000 0.006 0.000 1.337 72 A HN 0.404 8.554 8.150 -0.000 0.000 0.400 73 L N -1.362 119.863 121.223 0.003 0.000 2.720 73 L HA 0.429 4.771 4.340 0.003 0.000 0.261 73 L C -0.911 175.961 176.870 0.003 0.000 1.046 73 L CA -0.726 54.116 54.840 0.003 0.000 0.886 73 L CB 1.822 43.881 42.059 0.001 0.000 1.493 73 L HN -0.190 8.042 8.230 0.004 0.000 0.407 74 R N -0.007 120.494 120.500 0.003 0.000 2.745 74 R HA 0.183 4.525 4.340 0.004 0.000 0.251 74 R C 0.513 176.814 176.300 0.002 0.000 1.257 74 R CA 0.141 56.242 56.100 0.003 0.000 1.102 74 R CB 0.299 30.601 30.300 0.003 0.000 1.151 74 R HN 0.348 8.620 8.270 0.003 0.000 0.571 75 G N -1.975 106.827 108.800 0.002 0.000 2.308 75 G HA2 -0.234 3.727 3.960 0.002 0.000 0.221 75 G HA3 -0.234 3.727 3.960 0.002 0.000 0.221 75 G C -1.112 173.789 174.900 0.002 0.000 1.032 75 G CA -0.440 44.661 45.100 0.002 0.000 0.623 75 G HN 0.458 8.750 8.290 0.003 0.000 0.506 76 G N 0.000 108.802 108.800 0.003 0.000 5.446 76 G HA2 0.000 nan 3.960 nan 0.000 0.244 76 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 76 G CA 0.000 45.102 45.100 0.003 0.000 0.502 76 G HN 0.000 8.200 8.290 0.003 0.092 0.925