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 1y9x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSGTPTPSN VVLIGKKPVM NYVLAALTLL NQGVSEIVIK ARGRAISKAV DATA SEQUENCE DTVEIVRNRF LADKIEIKEI RVGSQVVTSQ DGRQSRVSTI EIAIRKK 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 0.000 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 S N 0.769 116.469 115.700 -0.000 0.000 2.618 2 S HA 0.395 4.865 4.470 -0.000 0.000 0.277 2 S C -0.770 173.830 174.600 -0.000 0.000 1.138 2 S CA -0.746 57.454 58.200 -0.000 0.000 0.844 2 S CB 1.059 64.259 63.200 -0.000 0.000 1.127 2 S HN 0.121 8.431 8.310 -0.000 0.000 0.474 3 S N 2.470 118.170 115.700 -0.000 0.000 2.568 3 S HA 0.133 4.603 4.470 -0.000 0.000 0.232 3 S C -0.111 174.489 174.600 -0.000 0.000 0.975 3 S CA 0.102 58.302 58.200 -0.000 0.000 0.949 3 S CB 0.395 63.595 63.200 -0.000 0.000 0.829 3 S HN 0.244 8.554 8.310 -0.000 0.000 0.479 4 G N 1.379 110.178 108.800 -0.000 0.000 2.319 4 G HA2 0.236 4.196 3.960 -0.001 0.000 0.308 4 G HA3 0.236 4.196 3.960 -0.001 0.000 0.308 4 G C -1.169 173.731 174.900 -0.000 0.000 1.117 4 G CA -0.324 44.776 45.100 -0.001 0.000 0.903 4 G HN -0.742 7.461 8.290 -0.000 0.087 0.436 5 T N 3.583 118.136 114.554 -0.000 0.000 2.882 5 T HA 0.287 4.637 4.350 -0.000 0.000 0.287 5 T C -1.323 173.376 174.700 -0.000 0.000 0.992 5 T CA -3.042 59.058 62.100 -0.000 0.000 1.076 5 T CB 0.109 68.977 68.868 0.000 0.000 0.961 5 T HN -0.043 8.197 8.240 -0.000 0.000 0.490 6 P HA 0.098 4.518 4.420 -0.000 0.000 0.270 6 P C -2.082 175.218 177.300 0.000 0.000 1.223 6 P CA -0.213 62.887 63.100 -0.000 0.000 0.785 6 P CB 0.673 32.373 31.700 0.000 0.000 0.923 7 T N 1.711 116.265 114.554 -0.000 0.000 2.893 7 T HA 0.340 4.690 4.350 0.000 0.000 0.293 7 T C -1.967 172.733 174.700 0.001 0.000 1.027 7 T CA -2.810 59.291 62.100 0.000 0.000 0.988 7 T CB 0.684 69.552 68.868 0.000 0.000 1.043 7 T HN -0.253 7.987 8.240 -0.000 0.000 0.461 8 P HA 0.210 4.631 4.420 0.001 0.000 0.282 8 P C -1.480 175.821 177.300 0.002 0.000 1.262 8 P CA -0.616 62.485 63.100 0.001 0.000 0.773 8 P CB 0.531 32.231 31.700 0.001 0.000 0.879 9 S N 4.233 119.934 115.700 0.002 0.000 2.745 9 S HA 0.161 4.633 4.470 0.004 0.000 0.283 9 S C -0.875 173.727 174.600 0.004 0.000 1.170 9 S CA -0.130 58.072 58.200 0.003 0.000 1.119 9 S CB 0.588 63.790 63.200 0.004 0.000 1.035 9 S HN 0.262 8.573 8.310 0.001 0.000 0.483 10 N N 3.716 122.418 118.700 0.004 0.000 2.118 10 N HA 0.113 4.855 4.740 0.004 0.000 0.226 10 N C -2.064 173.448 175.510 0.004 0.000 1.305 10 N CA -0.032 53.020 53.050 0.003 0.000 0.890 10 N CB 1.027 39.515 38.487 0.002 0.000 1.118 10 N HN 0.381 8.763 8.380 0.004 0.000 0.511 11 V N -4.328 115.589 119.914 0.006 0.000 2.604 11 V HA 1.048 5.391 4.120 0.001 -0.222 0.305 11 V C -1.251 174.851 176.094 0.012 0.000 1.043 11 V CA -2.091 60.212 62.300 0.004 0.000 0.888 11 V CB 3.046 34.869 31.823 0.001 0.000 0.995 11 V HN -0.875 7.319 8.190 0.007 0.000 0.429 12 V N -0.608 119.312 119.914 0.011 0.000 2.914 12 V HA 0.487 4.633 4.120 0.042 0.000 0.314 12 V C -2.708 173.386 176.094 -0.000 0.000 1.084 12 V CA -2.649 59.668 62.300 0.030 0.000 0.963 12 V CB 3.419 35.283 31.823 0.067 0.000 1.025 12 V HN 0.388 8.578 8.190 -0.001 0.000 0.432 13 L N 3.990 125.225 121.223 0.019 0.000 2.341 13 L HA 0.865 5.400 4.340 -0.046 -0.223 0.278 13 L C -0.665 176.182 176.870 -0.039 0.000 1.005 13 L CA -1.923 52.908 54.840 -0.014 0.000 0.818 13 L CB 3.148 45.214 42.059 0.011 0.000 1.259 13 L HN 0.146 8.415 8.230 0.065 0.000 0.418 14 I N 6.081 126.557 120.570 -0.156 0.000 2.396 14 I HA 0.130 3.994 4.170 -0.511 0.000 0.289 14 I C -0.681 175.406 176.117 -0.050 0.000 1.056 14 I CA -1.512 59.618 61.300 -0.284 0.000 1.365 14 I CB -1.451 36.323 38.000 -0.377 0.000 1.407 14 I HN 0.050 8.177 8.210 -0.138 0.000 0.509 15 G N 6.399 115.264 108.800 0.109 0.000 3.345 15 G HA2 0.272 4.262 3.960 0.052 0.000 0.202 15 G HA3 0.272 4.307 3.960 0.126 0.000 0.202 15 G C -0.945 174.020 174.900 0.108 0.000 1.740 15 G CA -0.250 44.913 45.100 0.105 0.000 0.806 15 G HN 0.442 8.914 8.290 0.304 0.000 0.718 16 K N -0.630 119.840 120.400 0.116 0.000 2.438 16 K HA 0.307 4.674 4.320 0.078 0.000 0.205 16 K C 0.001 176.659 176.600 0.098 0.000 1.033 16 K CA -0.824 55.514 56.287 0.086 0.000 1.089 16 K CB -0.045 32.483 32.500 0.047 0.000 0.857 16 K HN 0.026 8.345 8.250 0.115 0.000 0.522 17 K N 1.479 121.972 120.400 0.156 0.000 2.185 17 K HA 0.219 4.542 4.320 0.005 0.000 0.271 17 K C -1.977 174.690 176.600 0.112 0.000 1.013 17 K CA -2.535 53.781 56.287 0.048 0.000 0.943 17 K CB -0.936 31.450 32.500 -0.191 0.000 0.998 17 K HN -0.776 7.560 8.250 0.260 0.069 0.468 18 P HA -0.001 4.462 4.420 0.072 0.000 0.267 18 P C 0.888 178.240 177.300 0.086 0.000 1.200 18 P CA -0.376 62.751 63.100 0.045 0.000 0.772 18 P CB 0.810 32.508 31.700 -0.002 0.000 0.855 19 V N 3.562 123.561 119.914 0.142 0.000 2.568 19 V HA -0.500 3.871 4.120 0.418 0.000 0.253 19 V C 1.473 177.643 176.094 0.127 0.000 1.072 19 V CA 3.526 65.950 62.300 0.207 0.000 1.084 19 V CB 0.313 32.208 31.823 0.120 0.000 0.676 19 V HN 0.450 8.703 8.190 0.104 0.000 0.469 20 M N -3.595 116.030 119.600 0.043 0.000 2.358 20 M HA -0.264 4.231 4.480 0.024 0.000 0.264 20 M C 1.359 177.634 176.300 -0.042 0.000 1.064 20 M CA 3.043 58.347 55.300 0.006 0.000 1.093 20 M CB -1.153 31.444 32.600 -0.005 0.000 1.401 20 M HN -0.246 8.025 8.290 0.037 0.042 0.440 21 N N -0.588 118.039 118.700 -0.122 0.000 2.300 21 N HA -0.231 4.411 4.740 -0.164 0.000 0.179 21 N C 2.064 177.414 175.510 -0.267 0.000 1.016 21 N CA 2.501 55.404 53.050 -0.246 0.000 0.876 21 N CB 0.717 38.967 38.487 -0.396 0.000 0.979 21 N HN -0.208 7.948 8.380 -0.112 0.158 0.432 22 Y N -0.719 119.570 120.300 -0.018 0.000 2.314 22 Y HA -0.179 4.358 4.550 -0.022 0.000 0.294 22 Y C 2.133 178.016 175.900 -0.028 0.000 1.119 22 Y CA 3.053 61.141 58.100 -0.020 0.000 1.179 22 Y CB 0.232 38.683 38.460 -0.015 0.000 1.025 22 Y HN -0.543 7.579 8.280 -0.042 0.133 0.541 23 V N -0.147 119.835 119.914 0.113 0.000 2.255 23 V HA -0.441 3.708 4.120 0.049 0.000 0.247 23 V C 2.015 178.099 176.094 -0.016 0.000 1.051 23 V CA 4.285 66.612 62.300 0.044 0.000 1.018 23 V CB -0.819 31.024 31.823 0.035 0.000 0.641 23 V HN -0.026 8.239 8.190 0.125 0.000 0.445 24 L N -1.937 119.266 121.223 -0.034 0.000 2.141 24 L HA -0.281 3.996 4.340 -0.104 0.000 0.209 24 L C 1.913 178.740 176.870 -0.072 0.000 1.094 24 L CA 2.937 57.734 54.840 -0.071 0.000 0.763 24 L CB -1.429 40.591 42.059 -0.064 0.000 0.908 24 L HN -0.643 7.573 8.230 -0.023 0.000 0.437 25 A N -0.145 122.649 122.820 -0.044 0.000 1.898 25 A HA -0.360 3.933 4.320 -0.045 0.000 0.216 25 A C 1.575 179.144 177.584 -0.024 0.000 1.181 25 A CA 3.043 55.062 52.037 -0.030 0.000 0.620 25 A CB -1.213 17.784 19.000 -0.005 0.000 0.819 25 A HN -0.526 7.490 8.150 -0.032 0.116 0.442 26 A N -1.779 121.035 122.820 -0.011 0.000 1.930 26 A HA -0.248 4.067 4.320 -0.008 0.000 0.217 26 A C 2.149 179.692 177.584 -0.068 0.000 1.175 26 A CA 2.862 54.886 52.037 -0.020 0.000 0.627 26 A CB -0.745 18.254 19.000 -0.002 0.000 0.815 26 A HN -0.251 7.905 8.150 0.011 0.000 0.443 27 L N -3.542 117.607 121.223 -0.124 0.000 2.093 27 L HA -0.371 3.833 4.340 -0.227 0.000 0.208 27 L C 2.288 179.052 176.870 -0.176 0.000 1.085 27 L CA 2.811 57.514 54.840 -0.229 0.000 0.755 27 L CB -0.344 41.474 42.059 -0.402 0.000 0.904 27 L HN -0.426 7.726 8.230 -0.110 0.012 0.435 28 T N 0.883 115.364 114.554 -0.121 0.000 2.821 28 T HA -0.310 3.986 4.350 -0.090 0.000 0.267 28 T C 1.788 176.455 174.700 -0.055 0.000 1.046 28 T CA 4.947 66.997 62.100 -0.083 0.000 1.139 28 T CB -0.234 68.596 68.868 -0.063 0.000 0.871 28 T HN -0.342 7.745 8.240 -0.110 0.087 0.454 29 L N 0.005 121.201 121.223 -0.046 0.000 2.083 29 L HA -0.326 4.001 4.340 -0.021 0.000 0.209 29 L C 1.420 178.275 176.870 -0.025 0.000 1.083 29 L CA 2.905 57.728 54.840 -0.027 0.000 0.752 29 L CB -0.707 41.343 42.059 -0.016 0.000 0.899 29 L HN -0.273 7.819 8.230 -0.051 0.107 0.433 30 L N -0.132 121.070 121.223 -0.035 0.000 2.017 30 L HA -0.206 4.349 4.340 -0.010 -0.221 0.208 30 L C 2.461 179.323 176.870 -0.014 0.000 1.073 30 L CA 3.136 57.964 54.840 -0.021 0.000 0.745 30 L CB -0.862 41.181 42.059 -0.026 0.000 0.894 30 L HN -0.512 7.674 8.230 -0.053 0.013 0.432 31 N N -1.583 117.102 118.700 -0.025 0.000 2.521 31 N HA -0.139 4.602 4.740 0.002 0.000 0.188 31 N C 0.668 176.172 175.510 -0.010 0.000 1.146 31 N CA 2.193 55.236 53.050 -0.011 0.000 0.893 31 N CB -0.123 38.355 38.487 -0.017 0.000 0.975 31 N HN -0.552 7.799 8.380 -0.048 0.000 0.451 32 Q N -1.815 117.977 119.800 -0.014 0.000 2.376 32 Q HA 0.079 4.414 4.340 -0.008 0.000 0.206 32 Q C 0.636 176.633 176.000 -0.005 0.000 0.921 32 Q CA 0.636 56.433 55.803 -0.010 0.000 0.911 32 Q CB 0.828 29.558 28.738 -0.013 0.000 1.032 32 Q HN -0.611 7.435 8.270 -0.019 0.213 0.510 33 G N -2.496 106.302 108.800 -0.003 0.000 2.425 33 G HA2 -0.186 3.776 3.960 0.002 0.000 0.177 33 G HA3 -0.186 3.774 3.960 0.000 0.000 0.177 33 G C -0.922 173.978 174.900 0.000 0.000 0.999 33 G CA -0.310 44.790 45.100 0.000 0.000 0.723 33 G HN -0.414 7.765 8.290 -0.005 0.108 0.491 34 V N 3.295 123.208 119.914 -0.002 0.000 2.334 34 V HA 0.243 4.363 4.120 0.001 0.000 0.267 34 V C -0.505 175.589 176.094 0.000 0.000 1.040 34 V CA -0.763 61.536 62.300 -0.001 0.000 0.866 34 V CB -0.166 31.656 31.823 -0.002 0.000 1.019 34 V HN -0.004 8.183 8.190 -0.005 0.000 0.468 35 S N 6.396 122.098 115.700 0.003 0.000 2.458 35 S HA -0.110 4.364 4.470 0.007 0.000 0.223 35 S C -0.375 174.229 174.600 0.006 0.000 1.019 35 S CA 1.491 59.695 58.200 0.006 0.000 0.937 35 S CB 0.707 63.912 63.200 0.009 0.000 0.788 35 S HN 0.343 8.655 8.310 0.004 0.000 0.511 36 E N 0.615 120.818 120.200 0.004 0.000 2.145 36 E HA 0.695 5.238 4.350 0.004 -0.190 0.262 36 E C -1.201 175.400 176.600 0.002 0.000 0.883 36 E CA -1.560 54.842 56.400 0.003 0.000 0.748 36 E CB 2.238 31.940 29.700 0.003 0.000 1.140 36 E HN -0.547 7.815 8.360 0.003 0.000 0.417 37 I N 0.025 120.595 120.570 0.001 0.000 2.646 37 I HA 0.472 4.756 4.170 0.001 -0.113 0.299 37 I C -2.416 173.700 176.117 -0.002 0.000 1.036 37 I CA -2.980 58.320 61.300 0.000 0.000 1.074 37 I CB 2.688 40.688 38.000 0.001 0.000 1.258 37 I HN -0.092 8.119 8.210 0.002 0.000 0.430 38 V N 4.347 124.259 119.914 -0.004 0.000 2.378 38 V HA 0.566 4.897 4.120 -0.011 -0.218 0.288 38 V C -1.043 175.042 176.094 -0.016 0.000 1.016 38 V CA -1.498 60.797 62.300 -0.010 0.000 0.840 38 V CB 1.595 33.413 31.823 -0.009 0.000 0.994 38 V HN 0.766 8.955 8.190 -0.002 0.000 0.431 39 I N 8.699 129.252 120.570 -0.027 0.000 2.325 39 I HA 0.146 4.289 4.170 -0.046 0.000 0.291 39 I C -1.141 174.943 176.117 -0.056 0.000 1.019 39 I CA -0.378 60.893 61.300 -0.049 0.000 1.302 39 I CB 0.452 38.410 38.000 -0.069 0.000 1.401 39 I HN 0.739 8.934 8.210 -0.024 0.000 0.485 40 K N 7.404 127.768 120.400 -0.059 0.000 2.274 40 K HA 1.038 5.544 4.320 -0.048 -0.215 0.262 40 K C -1.534 175.023 176.600 -0.073 0.000 0.961 40 K CA -1.759 54.496 56.287 -0.053 0.000 0.833 40 K CB 2.533 35.013 32.500 -0.033 0.000 1.102 40 K HN 0.700 8.915 8.250 -0.059 0.000 0.436 41 A N 3.284 126.063 122.820 -0.068 0.000 2.532 41 A HA 0.512 4.783 4.320 -0.081 0.000 0.290 41 A C -2.975 174.580 177.584 -0.049 0.000 1.143 41 A CA -1.621 50.371 52.037 -0.075 0.000 0.728 41 A CB 3.643 22.584 19.000 -0.098 0.000 1.317 41 A HN 0.744 8.860 8.150 -0.056 0.000 0.414 42 R N -2.489 117.985 120.500 -0.042 0.000 2.629 42 R HA 0.825 5.272 4.340 -0.028 -0.124 0.266 42 R C 1.001 177.287 176.300 -0.024 0.000 1.051 42 R CA -1.991 54.092 56.100 -0.028 0.000 0.895 42 R CB 2.172 32.459 30.300 -0.021 0.000 1.246 42 R HN 0.166 8.406 8.270 -0.049 0.000 0.459 43 G N 3.866 112.655 108.800 -0.018 0.000 2.543 43 G HA2 -0.439 3.514 3.960 -0.011 0.000 0.286 43 G HA3 -0.439 3.514 3.960 -0.012 0.000 0.286 43 G C 0.299 175.191 174.900 -0.015 0.000 1.153 43 G CA 1.217 46.309 45.100 -0.014 0.000 0.968 43 G HN 0.702 8.981 8.290 -0.017 0.000 0.544 44 R N 4.143 124.635 120.500 -0.012 0.000 2.310 44 R HA 0.071 4.405 4.340 -0.011 0.000 0.202 44 R C 0.836 177.125 176.300 -0.017 0.000 0.933 44 R CA 0.759 56.852 56.100 -0.011 0.000 1.054 44 R CB -0.330 29.967 30.300 -0.006 0.000 0.985 44 R HN 0.327 8.591 8.270 -0.010 0.000 0.489 45 A N 0.081 122.885 122.820 -0.026 0.000 2.208 45 A HA 0.048 4.347 4.320 -0.036 0.000 0.209 45 A C 0.167 177.716 177.584 -0.058 0.000 1.161 45 A CA 0.941 52.953 52.037 -0.043 0.000 0.782 45 A CB -0.208 18.760 19.000 -0.053 0.000 0.816 45 A HN -0.393 7.669 8.150 -0.024 0.074 0.477 46 I N -1.495 119.049 120.570 -0.043 0.000 2.264 46 I HA -0.546 3.592 4.170 -0.052 0.000 0.248 46 I C 1.091 177.184 176.117 -0.041 0.000 1.111 46 I CA 3.578 64.853 61.300 -0.043 0.000 1.382 46 I CB -0.241 37.742 38.000 -0.029 0.000 1.060 46 I HN -0.613 7.510 8.210 -0.033 0.067 0.418 47 S N -1.169 114.512 115.700 -0.031 0.000 2.382 47 S HA -0.287 4.171 4.470 -0.020 0.000 0.228 47 S C 1.595 176.178 174.600 -0.029 0.000 1.027 47 S CA 3.292 61.478 58.200 -0.023 0.000 0.991 47 S CB -0.426 62.767 63.200 -0.013 0.000 0.823 47 S HN -0.246 8.029 8.310 -0.027 0.019 0.469 48 K N 0.728 121.100 120.400 -0.046 0.000 2.167 48 K HA -0.187 4.118 4.320 -0.025 0.000 0.203 48 K C 1.953 178.497 176.600 -0.094 0.000 1.052 48 K CA 2.691 58.943 56.287 -0.059 0.000 0.956 48 K CB -0.132 32.320 32.500 -0.079 0.000 0.735 48 K HN -0.589 7.514 8.250 -0.050 0.116 0.451 49 A N 0.621 123.374 122.820 -0.111 0.000 1.902 49 A HA -0.184 4.040 4.320 -0.160 0.000 0.217 49 A C 1.955 179.501 177.584 -0.064 0.000 1.181 49 A CA 3.269 55.239 52.037 -0.113 0.000 0.623 49 A CB -0.862 18.078 19.000 -0.099 0.000 0.818 49 A HN -0.423 7.579 8.150 -0.101 0.087 0.443 50 V N -1.743 118.146 119.914 -0.043 0.000 2.488 50 V HA -0.344 3.763 4.120 -0.023 0.000 0.246 50 V C 0.854 176.940 176.094 -0.013 0.000 1.046 50 V CA 3.069 65.355 62.300 -0.024 0.000 1.053 50 V CB -0.413 31.400 31.823 -0.017 0.000 0.679 50 V HN -0.581 7.582 8.190 -0.045 0.000 0.458 51 D N -1.023 119.370 120.400 -0.012 0.000 2.149 51 D HA -0.280 4.364 4.640 0.006 0.000 0.198 51 D C 2.253 178.561 176.300 0.012 0.000 0.990 51 D CA 3.620 57.622 54.000 0.003 0.000 0.839 51 D CB 0.039 40.843 40.800 0.006 0.000 0.948 51 D HN -0.217 8.141 8.370 -0.020 0.000 0.460 52 T N 1.359 115.916 114.554 0.005 0.000 2.668 52 T HA -0.251 4.127 4.350 0.047 0.000 0.262 52 T C 1.936 176.648 174.700 0.019 0.000 1.045 52 T CA 4.939 67.053 62.100 0.024 0.000 1.152 52 T CB 0.010 68.885 68.868 0.012 0.000 0.864 52 T HN 0.039 8.156 8.240 -0.017 0.113 0.419 53 V N -1.035 118.882 119.914 0.004 0.000 2.515 53 V HA -0.295 3.833 4.120 0.013 0.000 0.250 53 V C 1.456 177.559 176.094 0.015 0.000 1.058 53 V CA 3.876 66.181 62.300 0.008 0.000 1.064 53 V CB -1.227 30.595 31.823 -0.002 0.000 0.675 53 V HN -0.595 7.589 8.190 -0.010 0.000 0.461 54 E N 0.980 121.188 120.200 0.013 0.000 2.077 54 E HA -0.327 4.032 4.350 0.016 0.000 0.193 54 E C 2.517 179.133 176.600 0.026 0.000 0.989 54 E CA 3.197 59.607 56.400 0.017 0.000 0.800 54 E CB -0.001 29.707 29.700 0.012 0.000 0.746 54 E HN -0.135 8.213 8.360 0.008 0.017 0.452 55 I N -0.718 119.870 120.570 0.030 0.000 2.179 55 I HA -0.432 3.761 4.170 0.039 0.000 0.242 55 I C 2.661 178.809 176.117 0.053 0.000 1.088 55 I CA 3.737 65.061 61.300 0.040 0.000 1.357 55 I CB -0.016 38.009 38.000 0.041 0.000 1.051 55 I HN -0.657 7.569 8.210 0.026 0.000 0.409 56 V N -0.149 119.794 119.914 0.048 0.000 2.392 56 V HA -0.454 3.708 4.120 0.071 0.000 0.249 56 V C 1.359 177.497 176.094 0.073 0.000 1.059 56 V CA 3.901 66.236 62.300 0.057 0.000 1.051 56 V CB -0.966 30.876 31.823 0.032 0.000 0.658 56 V HN -0.058 8.155 8.190 0.038 0.000 0.455 57 R N -5.826 114.705 120.500 0.052 0.000 2.297 57 R HA 0.069 4.613 4.340 0.058 -0.169 0.197 57 R C 0.248 176.575 176.300 0.046 0.000 0.943 57 R CA 1.230 57.359 56.100 0.048 0.000 1.038 57 R CB -0.341 29.978 30.300 0.032 0.000 0.957 57 R HN -0.191 8.084 8.270 0.041 0.019 0.484 58 N N -1.408 117.321 118.700 0.048 0.000 2.291 58 N HA 0.090 4.850 4.740 0.032 0.000 0.244 58 N C -0.904 174.634 175.510 0.047 0.000 1.216 58 N CA 0.335 53.408 53.050 0.039 0.000 0.879 58 N CB 1.044 39.548 38.487 0.028 0.000 1.167 58 N HN -0.246 7.988 8.380 0.053 0.177 0.515 59 R N -0.810 119.734 120.500 0.074 0.000 4.142 59 R HA 0.073 4.446 4.340 0.055 0.000 0.135 59 R C 0.071 176.437 176.300 0.111 0.000 0.823 59 R CA 0.579 56.733 56.100 0.090 0.000 0.963 59 R CB 0.829 31.200 30.300 0.119 0.000 1.474 59 R HN -0.558 7.698 8.270 0.089 0.067 0.460 60 F N -0.595 119.359 119.950 0.007 0.000 2.188 60 F HA -0.058 4.472 4.527 0.006 0.000 0.289 60 F C 0.223 176.026 175.800 0.006 0.000 1.082 60 F CA 2.230 60.234 58.000 0.006 0.000 1.282 60 F CB 1.991 40.996 39.000 0.008 0.000 1.060 60 F HN -0.515 7.950 8.300 0.275 0.000 0.493 61 L N -2.615 118.726 121.223 0.197 0.000 2.406 61 L HA 0.262 4.626 4.340 0.041 0.000 0.270 61 L C -1.594 175.317 176.870 0.068 0.000 0.982 61 L CA -0.647 54.254 54.840 0.100 0.000 0.843 61 L CB 1.426 43.560 42.059 0.124 0.000 1.225 61 L HN -0.683 7.689 8.230 0.238 0.000 0.412 62 A N 5.551 128.392 122.820 0.034 0.000 1.944 62 A HA 0.274 4.858 4.320 0.034 -0.244 0.209 62 A C 1.327 178.922 177.584 0.019 0.000 1.328 62 A CA 1.349 53.401 52.037 0.026 0.000 0.693 62 A CB -0.012 18.997 19.000 0.015 0.000 0.994 62 A HN 0.438 8.598 8.150 0.017 0.000 0.485 63 D N -2.261 118.146 120.400 0.012 0.000 2.149 63 D HA -0.151 4.494 4.640 0.009 0.000 0.201 63 D C 0.680 176.987 176.300 0.013 0.000 0.972 63 D CA 2.003 56.009 54.000 0.009 0.000 0.835 63 D CB 0.039 40.841 40.800 0.003 0.000 0.966 63 D HN 0.014 8.388 8.370 0.007 0.000 0.476 64 K N -3.631 116.779 120.400 0.017 0.000 2.365 64 K HA -0.123 4.207 4.320 0.016 0.000 0.197 64 K C -0.128 176.488 176.600 0.026 0.000 1.042 64 K CA 0.272 56.572 56.287 0.021 0.000 0.987 64 K CB 0.066 32.581 32.500 0.025 0.000 0.779 64 K HN -0.300 7.937 8.250 0.018 0.025 0.484 65 I N -0.463 120.126 120.570 0.031 0.000 2.581 65 I HA -0.085 4.203 4.170 0.033 -0.098 0.288 65 I C -1.301 174.829 176.117 0.022 0.000 1.047 65 I CA -0.102 61.216 61.300 0.031 0.000 1.374 65 I CB 1.131 39.154 38.000 0.039 0.000 1.423 65 I HN -0.903 7.280 8.210 0.031 0.046 0.549 66 E N 6.881 127.092 120.200 0.019 0.000 2.340 66 E HA 0.302 4.659 4.350 0.012 0.000 0.273 66 E C -2.061 174.545 176.600 0.011 0.000 0.891 66 E CA -1.996 54.413 56.400 0.013 0.000 0.757 66 E CB 4.210 33.917 29.700 0.012 0.000 1.231 66 E HN 0.420 8.792 8.360 0.020 0.000 0.439 67 I N 3.978 124.553 120.570 0.008 0.000 2.499 67 I HA -0.038 4.136 4.170 0.006 0.000 0.296 67 I C -1.654 174.465 176.117 0.004 0.000 0.992 67 I CA -0.527 60.776 61.300 0.006 0.000 1.297 67 I CB 1.165 39.168 38.000 0.004 0.000 1.410 67 I HN 0.307 8.522 8.210 0.008 0.000 0.507 68 K N 6.641 127.043 120.400 0.003 0.000 2.273 68 K HA 0.191 4.512 4.320 0.002 0.000 0.206 68 K C -0.255 176.345 176.600 0.000 0.000 1.072 68 K CA 0.753 57.041 56.287 0.002 0.000 0.953 68 K CB 2.039 34.540 32.500 0.001 0.000 1.043 68 K HN 0.520 8.771 8.250 0.002 0.000 0.477 69 E N -2.778 117.421 120.200 -0.001 0.000 2.388 69 E HA 0.125 4.474 4.350 -0.002 0.000 0.281 69 E C -2.566 174.031 176.600 -0.005 0.000 1.046 69 E CA -0.340 56.059 56.400 -0.003 0.000 0.825 69 E CB 3.479 33.177 29.700 -0.003 0.000 1.243 69 E HN -0.564 7.795 8.360 -0.002 0.000 0.438 70 I N -0.865 119.702 120.570 -0.005 0.000 2.500 70 I HA 0.841 5.191 4.170 -0.010 -0.186 0.286 70 I C -1.293 174.819 176.117 -0.008 0.000 1.063 70 I CA -1.351 59.945 61.300 -0.008 0.000 1.062 70 I CB 2.533 40.529 38.000 -0.007 0.000 1.223 70 I HN 0.102 8.309 8.210 -0.005 0.000 0.435 71 R N 6.932 127.426 120.500 -0.010 0.000 2.575 71 R HA 0.401 4.736 4.340 -0.008 0.000 0.293 71 R C -2.159 174.134 176.300 -0.011 0.000 0.983 71 R CA -1.124 54.970 56.100 -0.009 0.000 0.887 71 R CB 3.503 33.798 30.300 -0.008 0.000 1.184 71 R HN 0.233 8.496 8.270 -0.011 0.000 0.445 72 V N 2.420 122.328 119.914 -0.010 0.000 2.656 72 V HA 0.958 5.256 4.120 -0.013 -0.187 0.307 72 V C 0.209 176.298 176.094 -0.009 0.000 1.051 72 V CA -1.783 60.510 62.300 -0.011 0.000 0.893 72 V CB 2.073 33.889 31.823 -0.011 0.000 0.999 72 V HN 0.336 8.521 8.190 -0.009 0.000 0.426 73 G N 5.936 114.730 108.800 -0.010 0.000 2.489 73 G HA2 0.122 4.078 3.960 -0.007 0.000 0.291 73 G HA3 0.122 4.078 3.960 -0.007 0.000 0.291 73 G C -2.759 172.136 174.900 -0.008 0.000 1.487 73 G CA 0.147 45.242 45.100 -0.008 0.000 0.795 73 G HN 0.696 8.980 8.290 -0.011 0.000 0.513 74 S N -0.055 115.641 115.700 -0.007 0.000 2.499 74 S HA 0.164 4.823 4.470 -0.008 -0.194 0.275 74 S C -0.582 174.015 174.600 -0.006 0.000 1.257 74 S CA -0.280 57.916 58.200 -0.007 0.000 1.050 74 S CB 1.071 64.267 63.200 -0.006 0.000 0.937 74 S HN 0.093 8.399 8.310 -0.006 0.000 0.490 75 Q N 6.197 125.993 119.800 -0.007 0.000 2.235 75 Q HA 0.288 4.624 4.340 -0.005 0.000 0.256 75 Q C -1.655 174.342 176.000 -0.005 0.000 0.951 75 Q CA -1.389 54.411 55.803 -0.006 0.000 0.890 75 Q CB 3.235 31.969 28.738 -0.007 0.000 1.279 75 Q HN 0.687 8.855 8.270 -0.007 0.098 0.444 76 V N 5.996 125.907 119.914 -0.004 0.000 2.353 76 V HA 0.135 4.395 4.120 -0.003 -0.143 0.264 76 V C -0.235 175.857 176.094 -0.003 0.000 1.049 76 V CA -0.142 62.156 62.300 -0.003 0.000 0.896 76 V CB -0.357 31.464 31.823 -0.003 0.000 1.025 76 V HN 0.322 8.510 8.190 -0.004 0.000 0.475 77 V N 4.408 124.320 119.914 -0.003 0.000 3.019 77 V HA 0.742 4.860 4.120 -0.002 0.000 0.317 77 V C -1.430 174.663 176.094 -0.002 0.000 1.094 77 V CA -2.717 59.582 62.300 -0.003 0.000 1.000 77 V CB 2.965 34.786 31.823 -0.003 0.000 1.060 77 V HN 0.813 9.001 8.190 -0.003 0.000 0.443 78 T N -1.201 113.353 114.554 -0.001 0.000 2.837 78 T HA 0.664 5.224 4.350 -0.001 -0.210 0.285 78 T C 0.333 175.033 174.700 -0.001 0.000 0.984 78 T CA -1.552 60.547 62.100 -0.001 0.000 1.049 78 T CB 1.178 70.046 68.868 -0.001 0.000 0.947 78 T HN -0.057 8.182 8.240 -0.001 0.000 0.472 79 S N 3.826 119.526 115.700 -0.000 0.000 2.641 79 S HA 0.016 4.486 4.470 0.000 0.000 0.261 79 S C 1.164 175.764 174.600 0.000 0.000 1.257 79 S CA -0.930 57.270 58.200 0.000 0.000 0.983 79 S CB 0.577 63.777 63.200 -0.000 0.000 0.990 79 S HN 0.561 8.812 8.310 -0.001 0.059 0.572 80 Q N 0.322 120.123 119.800 0.001 0.000 2.181 80 Q HA -0.272 4.069 4.340 0.001 0.000 0.205 80 Q C 0.741 176.742 176.000 0.001 0.000 0.980 80 Q CA 2.484 58.287 55.803 0.001 0.000 0.862 80 Q CB -0.244 28.494 28.738 0.001 0.000 0.905 80 Q HN 0.452 8.722 8.270 0.001 0.000 0.429 81 D N -2.401 117.999 120.400 0.001 0.000 2.137 81 D HA -0.067 4.573 4.640 0.000 0.000 0.202 81 D C -0.374 175.926 176.300 0.000 0.000 0.970 81 D CA 1.748 55.748 54.000 0.000 0.000 0.837 81 D CB 0.530 41.331 40.800 0.000 0.000 0.981 81 D HN -0.001 8.351 8.370 0.000 0.019 0.475 82 G N -3.163 105.637 108.800 0.000 0.000 2.414 82 G HA2 -0.203 3.815 3.960 -0.000 0.000 0.191 82 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.191 82 G C -1.623 173.276 174.900 -0.000 0.000 1.082 82 G CA -0.435 44.665 45.100 -0.000 0.000 0.785 82 G HN -0.285 8.005 8.290 0.000 0.000 0.484 83 R N -1.360 119.139 120.500 -0.000 0.000 2.514 83 R HA 0.156 4.495 4.340 -0.001 0.000 0.301 83 R C -0.737 175.563 176.300 -0.001 0.000 0.962 83 R CA -1.498 54.601 56.100 -0.001 0.000 0.882 83 R CB 1.904 32.204 30.300 -0.000 0.000 1.143 83 R HN -0.366 7.972 8.270 -0.000 -0.068 0.452 84 Q N 4.274 124.073 119.800 -0.001 0.000 2.286 84 Q HA 0.197 4.689 4.340 -0.001 -0.153 0.265 84 Q C -0.439 175.560 176.000 -0.002 0.000 1.080 84 Q CA 0.662 56.464 55.803 -0.001 0.000 0.906 84 Q CB -0.403 28.334 28.738 -0.001 0.000 1.227 84 Q HN 0.356 8.626 8.270 -0.001 0.000 0.409 85 S N 5.091 120.790 115.700 -0.002 0.000 2.478 85 S HA 0.276 4.745 4.470 -0.002 0.000 0.312 85 S C -1.684 172.914 174.600 -0.003 0.000 1.094 85 S CA -1.815 56.384 58.200 -0.002 0.000 1.081 85 S CB 1.643 64.842 63.200 -0.002 0.000 1.007 85 S HN 1.034 9.235 8.310 -0.002 0.108 0.475 86 R N 7.101 127.600 120.500 -0.003 0.000 2.308 86 R HA 0.637 5.211 4.340 -0.004 -0.236 0.305 86 R C -0.400 175.897 176.300 -0.004 0.000 1.053 86 R CA -0.552 55.545 56.100 -0.004 0.000 0.957 86 R CB 0.993 31.291 30.300 -0.004 0.000 1.022 86 R HN 0.394 8.662 8.270 -0.003 0.000 0.461 87 V N 4.183 124.094 119.914 -0.005 0.000 2.686 87 V HA 0.295 4.411 4.120 -0.006 0.000 0.306 87 V C -0.924 175.165 176.094 -0.008 0.000 1.065 87 V CA -1.656 60.640 62.300 -0.007 0.000 0.894 87 V CB 4.508 36.327 31.823 -0.007 0.000 1.004 87 V HN 0.812 8.998 8.190 -0.006 0.000 0.424 88 S N 6.098 121.793 115.700 -0.009 0.000 2.457 88 S HA -0.060 4.525 4.470 -0.010 -0.121 0.294 88 S C -0.034 174.558 174.600 -0.014 0.000 1.201 88 S CA 0.411 58.604 58.200 -0.011 0.000 1.112 88 S CB -0.543 62.651 63.200 -0.010 0.000 1.018 88 S HN 0.574 8.879 8.310 -0.008 0.000 0.511 89 T N 2.244 116.789 114.554 -0.014 0.000 2.925 89 T HA 0.780 5.263 4.350 -0.021 -0.146 0.285 89 T C -1.501 173.188 174.700 -0.019 0.000 1.021 89 T CA -1.789 60.300 62.100 -0.017 0.000 1.042 89 T CB 2.748 71.607 68.868 -0.015 0.000 1.037 89 T HN 0.957 9.079 8.240 -0.012 0.111 0.481 90 I N 2.106 122.662 120.570 -0.024 0.000 2.569 90 I HA 0.811 5.163 4.170 -0.020 -0.194 0.290 90 I C -2.851 173.249 176.117 -0.028 0.000 1.088 90 I CA -1.880 59.406 61.300 -0.025 0.000 1.047 90 I CB 3.532 41.516 38.000 -0.028 0.000 1.237 90 I HN 0.814 9.007 8.210 -0.028 0.000 0.421 91 E N 8.729 128.916 120.200 -0.022 0.000 2.155 91 E HA 0.509 4.978 4.350 -0.027 -0.135 0.264 91 E C -1.275 175.313 176.600 -0.020 0.000 0.886 91 E CA -1.620 54.767 56.400 -0.022 0.000 0.752 91 E CB 2.330 32.021 29.700 -0.016 0.000 1.133 91 E HN 0.594 8.943 8.360 -0.019 0.000 0.414 92 I N 5.391 125.947 120.570 -0.024 0.000 2.354 92 I HA 0.311 4.472 4.170 -0.016 0.000 0.286 92 I C -2.238 173.870 176.117 -0.015 0.000 1.007 92 I CA -1.103 60.186 61.300 -0.019 0.000 1.167 92 I CB 1.638 39.623 38.000 -0.024 0.000 1.320 92 I HN 0.796 8.988 8.210 -0.030 0.000 0.458 93 A N 8.173 130.987 122.820 -0.010 0.000 2.287 93 A HA 0.869 5.360 4.320 -0.007 -0.175 0.317 93 A C -1.422 176.161 177.584 -0.002 0.000 1.220 93 A CA -2.229 49.804 52.037 -0.006 0.000 0.835 93 A CB 2.150 21.147 19.000 -0.005 0.000 1.180 93 A HN 0.785 8.930 8.150 -0.009 0.000 0.500 94 I N -2.120 118.450 120.570 -0.000 0.000 2.846 94 I HA 0.580 4.752 4.170 0.004 0.000 0.307 94 I C -2.375 173.746 176.117 0.006 0.000 1.053 94 I CA -2.342 58.960 61.300 0.004 0.000 1.050 94 I CB 4.057 42.061 38.000 0.006 0.000 1.239 94 I HN 0.145 8.354 8.210 -0.001 0.000 0.439 95 R N 2.234 122.740 120.500 0.009 0.000 2.360 95 R HA 0.462 4.937 4.340 0.009 -0.129 0.318 95 R C -1.346 174.964 176.300 0.017 0.000 0.950 95 R CA -1.538 54.569 56.100 0.011 0.000 0.837 95 R CB 3.088 33.393 30.300 0.010 0.000 1.165 95 R HN 0.943 9.116 8.270 0.010 0.103 0.458 96 K N 8.380 128.791 120.400 0.018 0.000 2.183 96 K HA 0.267 4.608 4.320 0.034 0.000 0.274 96 K C -1.258 175.358 176.600 0.028 0.000 1.009 96 K CA -1.529 54.774 56.287 0.027 0.000 0.888 96 K CB 0.974 33.489 32.500 0.025 0.000 1.078 96 K HN 0.627 8.885 8.250 0.014 0.000 0.459 97 K N 0.000 120.420 120.400 0.034 0.000 2.780 97 K HA 0.000 4.338 4.320 0.030 0.000 0.191 97 K CA 0.000 56.306 56.287 0.031 0.000 0.838 97 K CB 0.000 32.513 32.500 0.022 0.000 1.064 97 K HN 0.000 8.274 8.250 0.040 0.000 0.543