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 2jz7_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIFEDKFIIT TADEIPGLQL YSLGIASTIS DNVDEIVENL RKQVKAKGGM DATA SEQUENCE GLIAFRITCA DGKFLGYGTI VKADEAQFTM A 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 4.317 4.480 -0.272 0.000 0.227 1 M C 0.000 175.836 176.300 -0.773 0.000 1.140 1 M CA 0.000 55.103 55.300 -0.329 0.000 0.988 1 M CB 0.000 32.499 32.600 -0.169 0.000 1.302 2 I N 2.114 122.393 120.570 -0.484 0.000 2.311 2 I HA -0.046 3.759 4.170 -0.608 0.000 0.297 2 I C -0.284 175.601 176.117 -0.386 0.000 1.131 2 I CA 0.333 61.347 61.300 -0.475 0.000 1.289 2 I CB -0.888 36.984 38.000 -0.214 0.000 1.446 2 I HN -0.068 7.970 8.210 -0.286 0.000 0.524 3 F N 9.086 129.034 119.950 -0.003 0.000 2.134 3 F HA -0.032 4.492 4.527 -0.005 0.000 0.269 3 F C 0.283 176.081 175.800 -0.003 0.000 1.175 3 F CA -0.288 57.710 58.000 -0.004 0.000 1.227 3 F CB 0.457 39.454 39.000 -0.006 0.000 1.625 3 F HN -0.004 7.448 8.300 -1.412 0.000 0.500 4 E N -2.049 118.288 120.200 0.227 0.000 2.397 4 E HA 0.235 4.642 4.350 0.096 0.000 0.293 4 E C -2.043 174.608 176.600 0.085 0.000 0.930 4 E CA -0.462 56.005 56.400 0.111 0.000 0.793 4 E CB 3.136 32.878 29.700 0.070 0.000 1.259 4 E HN 0.340 8.866 8.360 0.276 0.000 0.406 5 D N 0.178 120.619 120.400 0.068 0.000 1.096 5 D HA -0.144 4.509 4.640 0.020 0.000 0.840 5 D C -0.011 176.321 176.300 0.054 0.000 0.560 5 D CA 0.144 54.166 54.000 0.037 0.000 0.997 5 D CB -0.085 40.723 40.800 0.014 0.000 2.591 5 D HN 0.006 8.420 8.370 0.073 0.000 0.292 6 K N -0.092 120.352 120.400 0.073 0.000 9.946 6 K HA -0.383 3.994 4.320 0.094 0.000 0.466 6 K C -1.430 175.257 176.600 0.144 0.000 0.475 6 K CA 1.552 57.901 56.287 0.102 0.000 1.661 6 K CB -0.544 32.019 32.500 0.106 0.000 0.801 6 K HN -0.115 8.182 8.250 0.078 0.000 1.159 7 F N 1.379 121.326 119.950 -0.005 0.000 2.388 7 F HA 0.247 4.961 4.527 -0.010 -0.193 0.358 7 F C -0.329 175.456 175.800 -0.025 0.000 1.122 7 F CA -1.348 56.643 58.000 -0.016 0.000 1.056 7 F CB 1.256 40.241 39.000 -0.024 0.000 1.155 7 F HN -0.360 8.072 8.300 0.226 0.004 0.461 8 I N 8.867 128.998 120.570 -0.732 0.000 2.377 8 I HA 0.210 4.153 4.170 -0.379 0.000 0.293 8 I C -2.119 173.500 176.117 -0.829 0.000 0.987 8 I CA -0.712 60.248 61.300 -0.567 0.000 1.185 8 I CB 2.705 40.523 38.000 -0.303 0.000 1.341 8 I HN -0.089 7.724 8.210 -0.662 0.000 0.455 9 I N 8.034 128.276 120.570 -0.546 0.000 2.410 9 I HA 0.462 4.518 4.170 -0.413 -0.134 0.286 9 I C -1.449 174.559 176.117 -0.181 0.000 1.009 9 I CA -1.237 59.830 61.300 -0.388 0.000 1.111 9 I CB 1.657 39.468 38.000 -0.314 0.000 1.262 9 I HN 0.389 8.376 8.210 -0.372 0.000 0.443 10 T N 8.273 122.766 114.554 -0.101 0.000 2.916 10 T HA 0.454 4.784 4.350 -0.034 0.000 0.292 10 T C -1.649 173.075 174.700 0.040 0.000 1.055 10 T CA -2.232 59.847 62.100 -0.034 0.000 1.009 10 T CB 2.681 71.522 68.868 -0.045 0.000 1.118 10 T HN -0.009 8.171 8.240 -0.100 0.000 0.497 11 T N 2.641 117.226 114.554 0.050 0.000 2.963 11 T HA 0.335 4.749 4.350 0.107 0.000 0.343 11 T C -1.400 173.327 174.700 0.045 0.000 1.146 11 T CA -1.556 60.591 62.100 0.079 0.000 1.016 11 T CB -0.349 68.576 68.868 0.095 0.000 1.046 11 T HN 0.199 8.456 8.240 0.027 0.000 0.496 12 A N 7.212 130.057 122.820 0.041 0.000 1.974 12 A HA 0.146 4.481 4.320 0.025 0.000 0.153 12 A C -1.712 175.888 177.584 0.028 0.000 1.522 12 A CA 0.693 52.745 52.037 0.026 0.000 2.824 12 A CB 0.667 19.675 19.000 0.014 0.000 3.061 12 A HN 0.298 8.480 8.150 0.053 0.000 1.292 13 D N -1.357 119.054 120.400 0.020 0.000 2.272 13 D HA 0.015 4.672 4.640 0.028 0.000 0.308 13 D C -1.306 175.003 176.300 0.014 0.000 1.104 13 D CA 0.569 54.581 54.000 0.020 0.000 0.939 13 D CB 1.062 41.871 40.800 0.015 0.000 1.733 13 D HN 0.375 8.753 8.370 0.013 0.000 0.517 14 E N -2.730 117.474 120.200 0.006 0.000 2.427 14 E HA 0.060 4.409 4.350 -0.002 0.000 0.279 14 E C -1.843 174.752 176.600 -0.009 0.000 1.120 14 E CA -0.483 55.917 56.400 -0.001 0.000 0.869 14 E CB 1.328 31.028 29.700 0.000 0.000 1.393 14 E HN -0.426 7.937 8.360 0.005 0.000 0.443 15 I N 0.143 120.704 120.570 -0.016 0.000 2.388 15 I HA 0.268 4.425 4.170 -0.022 0.000 0.281 15 I C -1.673 174.432 176.117 -0.020 0.000 1.046 15 I CA -2.539 58.747 61.300 -0.023 0.000 1.187 15 I CB 0.333 38.312 38.000 -0.035 0.000 1.351 15 I HN 0.048 8.249 8.210 -0.015 0.000 0.472 16 P HA -0.008 4.406 4.420 -0.010 0.000 0.270 16 P C 0.410 177.699 177.300 -0.019 0.000 1.223 16 P CA 0.704 63.795 63.100 -0.014 0.000 0.785 16 P CB 0.433 32.127 31.700 -0.010 0.000 0.923 17 G N -1.032 107.757 108.800 -0.018 0.000 2.195 17 G HA2 -0.322 3.626 3.960 -0.020 0.000 0.246 17 G HA3 -0.322 3.622 3.960 -0.027 0.000 0.246 17 G C -1.474 173.408 174.900 -0.029 0.000 0.984 17 G CA -0.067 45.019 45.100 -0.023 0.000 0.633 17 G HN 0.236 8.518 8.290 -0.013 0.000 0.525 18 L N 0.170 121.377 121.223 -0.027 0.000 2.381 18 L HA 0.322 4.640 4.340 -0.037 0.000 0.268 18 L C -1.296 175.565 176.870 -0.015 0.000 0.997 18 L CA -1.343 53.479 54.840 -0.030 0.000 0.818 18 L CB 1.977 44.014 42.059 -0.036 0.000 1.310 18 L HN -0.711 7.422 8.230 -0.022 0.084 0.416 19 Q N 2.283 122.075 119.800 -0.014 0.000 2.361 19 Q HA 0.053 4.400 4.340 0.012 0.000 0.250 19 Q C -1.332 174.685 176.000 0.028 0.000 1.023 19 Q CA -0.523 55.284 55.803 0.007 0.000 0.915 19 Q CB -0.237 28.501 28.738 -0.000 0.000 1.238 19 Q HN 0.290 8.544 8.270 -0.026 0.000 0.451 20 L N 2.962 124.207 121.223 0.037 0.000 2.307 20 L HA 0.071 4.444 4.340 0.055 0.000 0.282 20 L C -0.909 176.023 176.870 0.102 0.000 1.051 20 L CA -0.729 54.142 54.840 0.051 0.000 0.804 20 L CB 0.658 42.727 42.059 0.016 0.000 1.197 20 L HN 0.148 8.395 8.230 0.027 0.000 0.431 21 Y N 5.031 125.324 120.300 -0.011 0.000 2.350 21 Y HA 0.225 4.773 4.550 -0.004 0.000 0.338 21 Y C -1.794 174.104 175.900 -0.003 0.000 0.961 21 Y CA -1.637 56.459 58.100 -0.006 0.000 1.100 21 Y CB 3.333 41.788 38.460 -0.008 0.000 1.179 21 Y HN 0.217 8.578 8.280 0.177 0.025 0.454 22 S N 7.131 122.354 115.700 -0.795 0.000 2.513 22 S HA 0.397 4.922 4.470 -0.293 -0.230 0.276 22 S C 0.184 174.344 174.600 -0.733 0.000 1.254 22 S CA -1.693 56.173 58.200 -0.557 0.000 1.053 22 S CB 0.535 63.522 63.200 -0.356 0.000 0.958 22 S HN 0.355 8.191 8.310 -0.790 0.000 0.491 23 L N 0.609 121.668 121.223 -0.273 0.000 3.168 23 L HA 0.548 4.852 4.340 -0.060 0.000 0.277 23 L C -1.387 175.454 176.870 -0.047 0.000 1.245 23 L CA -1.497 53.305 54.840 -0.063 0.000 1.035 23 L CB -0.477 41.656 42.059 0.124 0.000 1.399 23 L HN -0.157 7.973 8.230 -0.168 0.000 0.580 24 G N -1.969 106.775 108.800 -0.093 0.000 2.359 24 G HA2 -0.166 3.756 3.960 -0.062 0.000 0.314 24 G HA3 -0.166 3.767 3.960 -0.044 0.000 0.314 24 G C -2.917 171.930 174.900 -0.088 0.000 1.364 24 G CA -0.477 44.583 45.100 -0.067 0.000 0.978 24 G HN -0.794 7.324 8.290 -0.149 0.083 0.615 25 I N -0.639 119.875 120.570 -0.095 0.000 2.460 25 I HA 0.088 4.150 4.170 -0.180 0.000 0.298 25 I C -0.994 175.016 176.117 -0.178 0.000 0.989 25 I CA -2.170 59.033 61.300 -0.162 0.000 1.173 25 I CB 1.266 39.171 38.000 -0.159 0.000 1.338 25 I HN 0.141 8.307 8.210 -0.073 0.000 0.456 26 A N 6.935 129.608 122.820 -0.246 0.000 2.340 26 A HA 0.547 4.796 4.320 -0.118 0.000 0.331 26 A C -1.938 175.490 177.584 -0.261 0.000 1.140 26 A CA -1.271 50.659 52.037 -0.177 0.000 0.801 26 A CB 2.661 21.605 19.000 -0.093 0.000 1.234 26 A HN 0.759 8.721 8.150 -0.314 0.000 0.469 27 S N 0.695 116.316 115.700 -0.132 0.000 2.543 27 S HA 0.366 4.790 4.470 -0.076 0.000 0.271 27 S C -1.831 172.768 174.600 -0.001 0.000 1.148 27 S CA -0.165 57.995 58.200 -0.066 0.000 0.914 27 S CB 2.411 65.607 63.200 -0.007 0.000 1.096 27 S HN 0.095 8.357 8.310 -0.080 0.000 0.471 28 T N 2.477 117.050 114.554 0.032 0.000 2.932 28 T HA 0.287 4.652 4.350 0.025 0.000 0.318 28 T C -2.664 172.065 174.700 0.048 0.000 1.265 28 T CA -0.356 61.766 62.100 0.036 0.000 1.036 28 T CB 1.387 70.280 68.868 0.041 0.000 1.209 28 T HN 0.090 8.361 8.240 0.051 0.000 0.484 29 I N 3.390 123.984 120.570 0.040 0.000 2.498 29 I HA 0.355 4.558 4.170 0.056 0.000 0.290 29 I C -1.781 174.362 176.117 0.043 0.000 1.032 29 I CA -0.996 60.330 61.300 0.043 0.000 1.073 29 I CB 1.473 39.490 38.000 0.030 0.000 1.251 29 I HN 0.150 8.379 8.210 0.032 0.000 0.426 30 S N 6.372 122.102 115.700 0.051 0.000 2.636 30 S HA 0.140 4.633 4.470 0.037 0.000 0.266 30 S C -1.789 172.842 174.600 0.052 0.000 1.116 30 S CA -0.731 57.496 58.200 0.046 0.000 0.893 30 S CB 1.539 64.766 63.200 0.044 0.000 1.171 30 S HN 0.163 8.509 8.310 0.060 0.000 0.482 31 D N -0.032 120.396 120.400 0.046 0.000 2.450 31 D HA 0.132 4.803 4.640 0.051 0.000 0.238 31 D C -1.019 175.312 176.300 0.053 0.000 1.020 31 D CA -0.347 53.681 54.000 0.047 0.000 1.010 31 D CB 0.998 41.819 40.800 0.035 0.000 1.342 31 D HN 0.123 8.518 8.370 0.041 0.000 0.530 32 N N -1.177 117.556 118.700 0.055 0.000 4.145 32 N HA -0.248 4.524 4.740 0.054 0.000 0.312 32 N C 0.912 176.476 175.510 0.090 0.000 2.209 32 N CA 0.190 53.275 53.050 0.059 0.000 2.838 32 N CB 0.607 39.120 38.487 0.043 0.000 0.342 32 N HN -0.109 8.302 8.380 0.051 0.000 0.637 33 V N 4.277 124.256 119.914 0.107 0.000 2.515 33 V HA -0.399 3.875 4.120 0.258 0.000 0.250 33 V C 0.742 176.901 176.094 0.109 0.000 1.058 33 V CA 3.305 65.706 62.300 0.169 0.000 1.064 33 V CB -0.012 31.910 31.823 0.165 0.000 0.675 33 V HN 0.345 8.588 8.190 0.088 0.000 0.461 34 D N 0.171 120.607 120.400 0.060 0.000 2.104 34 D HA -0.385 4.260 4.640 0.009 0.000 0.194 34 D C 1.765 178.079 176.300 0.023 0.000 0.994 34 D CA 3.820 57.836 54.000 0.025 0.000 0.830 34 D CB -0.159 40.651 40.800 0.016 0.000 0.959 34 D HN -0.625 7.947 8.370 0.057 -0.168 0.452 35 E N -1.117 119.105 120.200 0.038 0.000 2.112 35 E HA -0.226 4.130 4.350 0.010 0.000 0.190 35 E C 2.450 179.081 176.600 0.052 0.000 0.979 35 E CA 2.612 59.030 56.400 0.030 0.000 0.814 35 E CB -0.337 29.381 29.700 0.030 0.000 0.762 35 E HN -0.002 8.385 8.360 0.045 0.000 0.460 36 I N 1.245 121.876 120.570 0.101 0.000 2.179 36 I HA -0.417 3.824 4.170 0.119 0.000 0.242 36 I C 2.346 178.574 176.117 0.185 0.000 1.088 36 I CA 4.468 65.864 61.300 0.160 0.000 1.357 36 I CB 0.127 38.269 38.000 0.236 0.000 1.051 36 I HN -0.017 8.257 8.210 0.107 0.000 0.409 37 V N -0.289 119.721 119.914 0.159 0.000 2.295 37 V HA -0.626 3.565 4.120 0.118 0.000 0.246 37 V C 1.601 177.636 176.094 -0.099 0.000 1.049 37 V CA 4.993 67.308 62.300 0.025 0.000 1.024 37 V CB -0.178 31.580 31.823 -0.109 0.000 0.648 37 V HN 0.373 8.544 8.190 0.159 0.114 0.447 38 E N -0.669 119.477 120.200 -0.090 0.000 2.085 38 E HA -0.392 3.820 4.350 -0.229 0.000 0.194 38 E C 2.239 178.766 176.600 -0.122 0.000 0.994 38 E CA 3.075 59.391 56.400 -0.140 0.000 0.801 38 E CB -0.568 29.084 29.700 -0.080 0.000 0.743 38 E HN -0.227 8.109 8.360 -0.040 0.000 0.453 39 N N -0.295 118.375 118.700 -0.050 0.000 2.069 39 N HA -0.274 4.443 4.740 -0.039 0.000 0.191 39 N C 2.718 178.200 175.510 -0.046 0.000 1.031 39 N CA 3.010 56.042 53.050 -0.031 0.000 0.852 39 N CB -0.321 38.173 38.487 0.012 0.000 1.018 39 N HN 0.069 8.326 8.380 -0.016 0.113 0.423 40 L N -0.058 121.147 121.223 -0.030 0.000 2.044 40 L HA -0.281 4.059 4.340 0.000 0.000 0.205 40 L C 1.735 178.513 176.870 -0.154 0.000 1.075 40 L CA 3.024 57.854 54.840 -0.017 0.000 0.747 40 L CB -0.510 41.618 42.059 0.116 0.000 0.903 40 L HN -0.238 7.995 8.230 0.005 0.000 0.435 41 R N -0.541 119.700 120.500 -0.431 0.000 2.103 41 R HA -0.446 3.270 4.340 -1.039 0.000 0.242 41 R C 2.036 178.134 176.300 -0.337 0.000 1.142 41 R CA 3.529 59.147 56.100 -0.804 0.000 0.960 41 R CB -0.596 29.010 30.300 -1.155 0.000 0.858 41 R HN 0.465 8.485 8.270 -0.417 0.000 0.439 42 K N -1.319 118.947 120.400 -0.222 0.000 2.097 42 K HA -0.296 3.956 4.320 -0.113 0.000 0.205 42 K C 2.693 179.250 176.600 -0.071 0.000 1.050 42 K CA 3.360 59.576 56.287 -0.119 0.000 0.938 42 K CB -0.277 32.170 32.500 -0.088 0.000 0.718 42 K HN -0.033 8.071 8.250 -0.232 0.006 0.442 43 Q N -1.267 118.496 119.800 -0.061 0.000 2.187 43 Q HA -0.201 4.125 4.340 -0.023 0.000 0.199 43 Q C 2.835 178.828 176.000 -0.011 0.000 0.957 43 Q CA 2.655 58.441 55.803 -0.028 0.000 0.857 43 Q CB 0.163 28.888 28.738 -0.022 0.000 0.929 43 Q HN -0.504 7.628 8.270 -0.078 0.090 0.453 44 V N 1.161 121.073 119.914 -0.003 0.000 2.270 44 V HA -0.472 3.679 4.120 0.051 0.000 0.245 44 V C 1.438 177.563 176.094 0.052 0.000 1.043 44 V CA 4.666 66.998 62.300 0.053 0.000 1.014 44 V CB -0.096 31.821 31.823 0.155 0.000 0.645 44 V HN 0.883 8.928 8.190 -0.035 0.124 0.447 45 K N 0.075 120.493 120.400 0.029 0.000 2.155 45 K HA -0.067 4.519 4.320 0.069 -0.224 0.203 45 K C 2.655 179.267 176.600 0.020 0.000 1.052 45 K CA 1.535 57.845 56.287 0.038 0.000 0.948 45 K CB -0.573 31.941 32.500 0.022 0.000 0.728 45 K HN 0.089 8.221 8.250 -0.016 0.108 0.448 46 A N 0.613 123.434 122.820 0.001 0.000 1.986 46 A HA -0.163 4.157 4.320 0.001 0.000 0.220 46 A C 1.445 179.036 177.584 0.012 0.000 1.171 46 A CA 2.735 54.773 52.037 0.001 0.000 0.640 46 A CB -0.842 18.153 19.000 -0.008 0.000 0.811 46 A HN -0.308 7.822 8.150 -0.012 0.012 0.451 47 K N -3.678 116.732 120.400 0.018 0.000 2.393 47 K HA -0.018 4.315 4.320 0.022 0.000 0.193 47 K C -0.268 176.355 176.600 0.038 0.000 1.026 47 K CA -0.399 55.904 56.287 0.025 0.000 1.064 47 K CB 0.346 32.860 32.500 0.023 0.000 0.833 47 K HN -0.393 7.751 8.250 0.018 0.117 0.521 48 G N -2.253 106.572 108.800 0.041 0.000 2.168 48 G HA2 -0.205 3.780 3.960 0.042 0.000 0.197 48 G HA3 -0.205 3.784 3.960 0.048 0.000 0.197 48 G C -0.419 174.518 174.900 0.062 0.000 0.997 48 G CA -0.262 44.867 45.100 0.048 0.000 0.658 48 G HN -0.106 7.994 8.290 0.037 0.213 0.513 49 G N -1.437 107.405 108.800 0.069 0.000 2.539 49 G HA2 0.269 4.399 3.960 0.078 0.000 0.258 49 G HA3 0.269 4.318 3.960 0.089 -0.035 0.258 49 G C -0.423 174.540 174.900 0.104 0.000 1.202 49 G CA -1.322 43.829 45.100 0.084 0.000 0.851 49 G HN -0.152 8.130 8.290 0.062 0.045 0.556 50 M N -3.676 115.980 119.600 0.094 0.000 2.279 50 M HA 0.419 4.982 4.480 0.137 0.000 0.306 50 M C -1.271 175.063 176.300 0.055 0.000 0.965 50 M CA -0.331 55.026 55.300 0.094 0.000 1.038 50 M CB 2.692 35.319 32.600 0.044 0.000 1.636 50 M HN -0.442 7.890 8.290 0.071 0.000 0.574 51 G N -1.699 107.108 108.800 0.011 0.000 2.646 51 G HA2 0.509 4.259 3.960 -0.554 0.000 0.291 51 G HA3 0.509 4.330 3.960 -0.231 0.000 0.291 51 G C -3.785 171.044 174.900 -0.117 0.000 1.445 51 G CA 0.412 45.379 45.100 -0.223 0.000 0.814 51 G HN -0.855 7.468 8.290 0.055 0.000 0.495 52 L N -0.565 120.516 121.223 -0.236 0.000 2.362 52 L HA 0.554 4.925 4.340 0.052 0.000 0.271 52 L C -2.047 174.813 176.870 -0.017 0.000 1.002 52 L CA -1.323 53.515 54.840 -0.004 0.000 0.818 52 L CB 4.289 46.459 42.059 0.184 0.000 1.298 52 L HN 0.503 8.402 8.230 -0.552 0.000 0.420 53 I N 3.139 123.731 120.570 0.036 0.000 2.441 53 I HA 0.218 4.398 4.170 0.017 0.000 0.295 53 I C -1.386 174.785 176.117 0.091 0.000 0.994 53 I CA -1.067 60.257 61.300 0.039 0.000 1.144 53 I CB 1.731 39.744 38.000 0.021 0.000 1.314 53 I HN 0.125 8.363 8.210 0.047 0.000 0.445 54 A N 3.112 125.992 122.820 0.101 0.000 2.165 54 A HA -0.310 4.075 4.320 0.108 0.000 0.272 54 A C -1.714 175.979 177.584 0.182 0.000 1.398 54 A CA 0.435 52.545 52.037 0.122 0.000 0.726 54 A CB -0.977 18.084 19.000 0.101 0.000 1.179 54 A HN 0.172 8.369 8.150 0.078 0.000 0.327 55 F N 2.995 122.979 119.950 0.057 0.000 2.377 55 F HA 0.092 4.680 4.527 0.101 0.000 0.360 55 F C -0.929 174.918 175.800 0.078 0.000 1.147 55 F CA -0.199 57.848 58.000 0.078 0.000 1.170 55 F CB 0.365 39.406 39.000 0.068 0.000 1.339 55 F HN -0.541 7.932 8.300 0.288 0.000 0.552 56 R N 7.036 127.301 120.500 -0.391 0.000 2.607 56 R HA 0.169 4.358 4.340 -0.252 0.000 0.261 56 R C -1.502 174.465 176.300 -0.555 0.000 1.051 56 R CA -0.492 55.412 56.100 -0.327 0.000 1.110 56 R CB 2.524 32.803 30.300 -0.035 0.000 1.158 56 R HN -0.112 8.005 8.270 -0.255 0.000 0.543 57 I N -3.381 116.952 120.570 -0.395 0.000 3.685 57 I HA 0.012 4.021 4.170 -0.269 0.000 0.258 57 I C -1.402 174.557 176.117 -0.264 0.000 1.135 57 I CA 0.416 61.544 61.300 -0.286 0.000 1.436 57 I CB 1.759 39.646 38.000 -0.189 0.000 1.670 57 I HN 0.494 8.473 8.210 -0.385 0.000 0.424 58 T N -2.812 111.488 114.554 -0.423 0.000 2.916 58 T HA 0.256 4.269 4.350 -0.563 0.000 0.305 58 T C -1.266 173.025 174.700 -0.682 0.000 1.119 58 T CA -1.235 60.563 62.100 -0.504 0.000 1.008 58 T CB 2.608 71.362 68.868 -0.191 0.000 1.129 58 T HN -0.632 7.385 8.240 -0.372 0.000 0.480 59 C N 3.362 122.205 119.300 -0.761 0.000 3.209 59 C HA 0.128 4.381 4.460 -0.345 0.000 0.503 59 C C 0.244 175.141 174.990 -0.155 0.000 1.288 59 C CA 0.253 58.992 59.018 -0.464 0.000 2.491 59 C CB 2.220 29.612 27.740 -0.580 0.000 3.186 59 C HN 0.192 8.012 8.230 -0.684 0.000 0.484 60 A N -0.105 122.712 122.820 -0.006 0.000 2.261 60 A HA -0.075 4.266 4.320 0.035 0.000 0.208 60 A C -1.322 176.275 177.584 0.023 0.000 1.223 60 A CA 1.031 53.104 52.037 0.060 0.000 0.833 60 A CB -0.481 18.606 19.000 0.145 0.000 0.830 60 A HN -0.030 8.172 8.150 0.086 0.000 0.483 61 D N -4.979 115.409 120.400 -0.019 0.000 2.699 61 D HA -0.228 4.392 4.640 -0.034 0.000 0.239 61 D C -0.568 175.739 176.300 0.013 0.000 1.136 61 D CA 0.840 54.831 54.000 -0.016 0.000 0.668 61 D CB -0.844 39.947 40.800 -0.014 0.000 1.060 61 D HN 0.092 8.293 8.370 -0.070 0.128 0.429 62 G N -3.904 104.918 108.800 0.038 0.000 2.649 62 G HA2 -0.178 3.802 3.960 0.034 0.000 0.078 62 G HA3 -0.178 3.808 3.960 0.043 0.000 0.078 62 G C -1.511 173.440 174.900 0.084 0.000 1.110 62 G CA 0.090 45.219 45.100 0.049 0.000 1.269 62 G HN -0.377 7.942 8.290 0.047 0.000 0.581 63 K N 2.590 123.038 120.400 0.080 0.000 2.412 63 K HA 0.087 4.453 4.320 0.076 0.000 0.284 63 K C -1.373 175.323 176.600 0.159 0.000 1.046 63 K CA 0.155 56.491 56.287 0.082 0.000 0.999 63 K CB -0.719 31.800 32.500 0.032 0.000 0.941 63 K HN 0.075 8.361 8.250 0.059 0.000 0.474 64 F N 3.028 122.965 119.950 -0.021 0.000 2.683 64 F HA 0.026 4.532 4.527 -0.036 0.000 0.333 64 F C -2.043 173.744 175.800 -0.022 0.000 1.160 64 F CA -0.473 57.509 58.000 -0.031 0.000 1.099 64 F CB 2.232 41.208 39.000 -0.041 0.000 1.344 64 F HN -0.130 8.266 8.300 0.160 0.000 0.534 65 L N 4.583 125.699 121.223 -0.179 0.000 2.350 65 L HA 0.215 4.609 4.340 0.091 0.000 0.275 65 L C 0.598 177.560 176.870 0.152 0.000 1.099 65 L CA -1.025 53.826 54.840 0.019 0.000 0.808 65 L CB 0.742 42.795 42.059 -0.010 0.000 1.149 65 L HN 0.111 7.998 8.230 -0.573 0.000 0.442 66 G N -0.764 108.133 108.800 0.160 0.000 2.440 66 G HA2 -0.245 3.893 3.960 0.114 0.000 0.218 66 G HA3 -0.245 3.689 3.960 -0.044 0.000 0.218 66 G C -0.955 174.064 174.900 0.198 0.000 1.154 66 G CA 0.797 45.955 45.100 0.096 0.000 0.767 66 G HN 0.116 8.474 8.290 0.114 0.000 0.552 67 Y N -0.253 120.045 120.300 -0.002 0.000 2.552 67 Y HA -0.562 4.112 4.550 -0.016 -0.133 0.031 67 Y C -2.020 173.901 175.900 0.035 0.000 1.743 67 Y CA 1.138 59.233 58.100 -0.009 0.000 1.386 67 Y CB -0.496 37.932 38.460 -0.053 0.000 2.033 67 Y HN -0.400 7.969 8.280 0.156 0.005 0.261 68 G N 4.279 112.918 108.800 -0.269 0.000 2.755 68 G HA2 0.332 4.296 3.960 0.007 0.000 0.297 68 G HA3 0.332 4.305 3.960 0.020 0.000 0.297 68 G C -2.648 172.141 174.900 -0.185 0.000 1.441 68 G CA 0.233 45.279 45.100 -0.090 0.000 0.964 68 G HN -0.023 7.913 8.290 -0.589 0.000 0.540 69 T N 6.115 120.610 114.554 -0.098 0.000 2.845 69 T HA 0.193 4.449 4.350 -0.157 0.000 0.288 69 T C -0.462 174.210 174.700 -0.048 0.000 0.980 69 T CA 0.752 62.792 62.100 -0.100 0.000 1.071 69 T CB 1.355 70.185 68.868 -0.063 0.000 0.941 69 T HN 0.311 8.533 8.240 -0.030 0.000 0.487 70 I N 5.937 126.476 120.570 -0.052 0.000 2.428 70 I HA -0.031 4.153 4.170 0.024 0.000 0.289 70 I C -1.221 174.883 176.117 -0.022 0.000 1.019 70 I CA 0.550 61.844 61.300 -0.010 0.000 1.351 70 I CB 0.695 38.692 38.000 -0.004 0.000 1.412 70 I HN -0.281 7.882 8.210 -0.079 0.000 0.513 71 V N 0.036 119.955 119.914 0.008 0.000 3.159 71 V HA 1.062 5.390 4.120 -0.017 -0.219 0.308 71 V C -2.258 173.870 176.094 0.057 0.000 1.190 71 V CA -2.845 59.461 62.300 0.010 0.000 1.037 71 V CB 4.190 36.011 31.823 -0.004 0.000 1.060 71 V HN 0.023 8.231 8.190 0.030 0.000 0.437 72 K N -1.749 118.711 120.400 0.101 0.000 2.562 72 K HA 0.467 4.822 4.320 0.057 0.000 0.267 72 K C -2.100 174.557 176.600 0.094 0.000 0.938 72 K CA -1.181 55.163 56.287 0.094 0.000 0.840 72 K CB 3.820 36.386 32.500 0.111 0.000 1.390 72 K HN 0.143 8.552 8.250 0.129 -0.082 0.428 73 A N 2.562 125.404 122.820 0.038 0.000 2.337 73 A HA 0.532 4.996 4.320 0.035 -0.123 0.331 73 A C -0.443 177.126 177.584 -0.025 0.000 1.137 73 A CA -1.376 50.668 52.037 0.011 0.000 0.807 73 A CB 2.051 21.042 19.000 -0.014 0.000 1.250 73 A HN 0.408 8.572 8.150 0.022 0.000 0.468 74 D N 1.544 121.911 120.400 -0.056 0.000 2.382 74 D HA -0.106 4.484 4.640 -0.084 0.000 0.240 74 D C -0.116 176.126 176.300 -0.097 0.000 1.146 74 D CA -0.548 53.396 54.000 -0.092 0.000 0.897 74 D CB 1.008 41.728 40.800 -0.134 0.000 1.197 74 D HN -0.088 8.251 8.370 -0.051 0.000 0.432 75 E N 0.482 120.626 120.200 -0.094 0.000 2.030 75 E HA -0.151 4.153 4.350 -0.076 0.000 0.189 75 E C 0.351 176.877 176.600 -0.123 0.000 0.974 75 E CA 1.328 57.678 56.400 -0.084 0.000 0.807 75 E CB 0.084 29.753 29.700 -0.051 0.000 0.771 75 E HN 0.295 8.602 8.360 -0.089 0.000 0.451 76 A N -3.230 119.497 122.820 -0.156 0.000 2.679 76 A HA 0.012 4.152 4.320 -0.300 0.000 0.168 76 A C -1.436 175.963 177.584 -0.309 0.000 1.561 76 A CA 0.039 51.938 52.037 -0.229 0.000 1.139 76 A CB 0.606 19.535 19.000 -0.119 0.000 1.395 76 A HN -0.444 7.625 8.150 -0.135 0.000 0.483 77 Q N -0.389 119.297 119.800 -0.189 0.000 2.289 77 Q HA -0.102 4.226 4.340 -0.021 0.000 0.273 77 Q C -0.917 174.974 176.000 -0.182 0.000 1.029 77 Q CA -0.078 55.660 55.803 -0.108 0.000 0.896 77 Q CB 0.300 29.012 28.738 -0.043 0.000 1.182 77 Q HN -0.269 7.916 8.270 -0.141 0.000 0.385 78 F N 3.616 123.554 119.950 -0.021 0.000 2.429 78 F HA 0.048 4.560 4.527 -0.025 0.000 0.348 78 F C 1.984 177.765 175.800 -0.031 0.000 1.109 78 F CA -0.127 57.859 58.000 -0.024 0.000 1.232 78 F CB 0.958 39.947 39.000 -0.017 0.000 1.157 78 F HN 0.048 8.530 8.300 0.304 0.000 0.564 79 T N 1.722 116.352 114.554 0.127 0.000 3.118 79 T HA -0.228 4.129 4.350 0.011 0.000 0.260 79 T C 0.417 175.158 174.700 0.068 0.000 1.139 79 T CA 1.849 63.977 62.100 0.047 0.000 1.085 79 T CB -0.029 68.840 68.868 0.002 0.000 0.934 79 T HN 0.224 8.544 8.240 0.133 0.000 0.518 80 M N 0.624 120.293 119.600 0.116 0.000 2.117 80 M HA -0.143 4.362 4.480 0.041 0.000 0.262 80 M C 0.099 176.423 176.300 0.040 0.000 1.065 80 M CA 0.911 56.247 55.300 0.060 0.000 1.114 80 M CB -0.487 32.133 32.600 0.032 0.000 1.361 80 M HN -0.270 8.077 8.290 0.206 0.066 0.408 81 A N 0.000 122.855 122.820 0.059 0.000 0.000 81 A HA 0.000 4.335 4.320 0.025 0.000 0.000 81 A CA 0.000 52.059 52.037 0.037 0.000 0.000 81 A CB 0.000 19.011 19.000 0.018 0.000 0.000 81 A HN 0.000 8.213 8.150 0.104 0.000 0.000