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 1pcq_1_O DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 2.827 121.520 118.700 -0.011 0.000 2.530 2 N HA 0.627 5.367 4.740 -0.000 0.000 0.277 2 N C -0.720 174.781 175.510 -0.016 0.000 1.168 2 N CA -0.372 52.670 53.050 -0.013 0.000 0.979 2 N CB 1.334 39.815 38.487 -0.011 0.000 1.141 2 N HN 0.651 9.031 8.380 0.000 0.000 0.459 3 I N -0.903 119.656 120.570 -0.020 0.000 3.110 3 I HA 0.469 4.639 4.170 -0.000 0.000 0.314 3 I C 0.515 176.617 176.117 -0.025 0.000 1.020 3 I CA -0.780 60.505 61.300 -0.025 0.000 1.169 3 I CB 0.076 38.058 38.000 -0.031 0.000 1.437 3 I HN 0.683 8.893 8.210 0.000 0.000 0.595 4 R N 2.190 122.671 120.500 -0.031 0.000 2.713 4 R HA 0.496 4.836 4.340 -0.000 0.000 0.282 4 R C -2.891 173.381 176.300 -0.046 0.000 1.472 4 R CA -1.279 54.802 56.100 -0.032 0.000 1.060 4 R CB 0.673 30.957 30.300 -0.026 0.000 1.237 4 R HN 0.635 8.905 8.270 0.000 0.000 0.484 5 P HA 0.084 4.504 4.420 0.000 0.000 0.274 5 P C -0.708 176.534 177.300 -0.095 0.000 1.231 5 P CA -0.484 62.573 63.100 -0.070 0.000 0.790 5 P CB 0.859 32.524 31.700 -0.057 0.000 0.951 6 L N 4.764 125.888 121.223 -0.166 0.000 2.407 6 L HA 0.176 4.516 4.340 -0.000 0.000 0.261 6 L C -0.209 176.330 176.870 -0.552 0.000 1.108 6 L CA -0.152 54.495 54.840 -0.322 0.000 0.995 6 L CB -1.980 39.864 42.059 -0.359 0.000 1.349 6 L HN 0.780 9.010 8.230 0.000 0.000 0.423 7 H N 1.131 120.194 119.070 -0.012 0.000 2.902 7 H HA -0.254 4.302 4.556 0.000 0.000 0.256 7 H C 0.678 175.999 175.328 -0.011 0.000 0.685 7 H CA 0.884 56.926 56.048 -0.010 0.000 0.809 7 H CB -1.115 28.643 29.762 -0.007 0.000 1.375 7 H HN 0.803 9.083 8.280 0.000 0.000 0.265 8 D N -0.453 120.034 120.400 0.146 0.000 2.653 8 D HA -0.241 4.399 4.640 -0.000 0.000 0.184 8 D C -0.360 175.958 176.300 0.030 0.000 0.993 8 D CA 1.718 55.773 54.000 0.092 0.000 1.027 8 D CB -0.310 40.572 40.800 0.138 0.000 1.089 8 D HN 0.873 9.243 8.370 0.000 0.000 0.447 9 R N 0.114 120.611 120.500 -0.006 0.000 2.404 9 R HA 0.637 4.977 4.340 -0.000 0.000 0.291 9 R C -0.398 175.877 176.300 -0.040 0.000 1.025 9 R CA -0.595 55.480 56.100 -0.042 0.000 0.991 9 R CB 1.826 32.078 30.300 -0.079 0.000 1.053 9 R HN 0.060 8.330 8.270 0.000 0.000 0.479 10 V N 4.510 124.391 119.914 -0.054 0.000 2.604 10 V HA 0.463 4.583 4.120 -0.000 0.000 0.305 10 V C 0.182 176.228 176.094 -0.080 0.000 1.043 10 V CA -0.795 61.472 62.300 -0.055 0.000 0.888 10 V CB 2.151 33.946 31.823 -0.047 0.000 0.995 10 V HN 0.576 8.767 8.190 0.000 0.000 0.429 11 I N 5.409 125.939 120.570 -0.067 0.000 2.312 11 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 11 I C -0.237 175.840 176.117 -0.068 0.000 1.008 11 I CA -0.612 60.643 61.300 -0.075 0.000 1.226 11 I CB 1.598 39.564 38.000 -0.057 0.000 1.371 11 I HN 0.542 8.752 8.210 0.000 0.000 0.468 12 V N 3.359 123.215 119.914 -0.096 0.000 3.001 12 V HA 0.692 4.812 4.120 -0.000 0.000 0.314 12 V C -0.791 175.274 176.094 -0.048 0.000 1.099 12 V CA -0.961 61.298 62.300 -0.068 0.000 0.989 12 V CB 1.980 33.746 31.823 -0.095 0.000 1.040 12 V HN 0.789 8.979 8.190 0.000 0.000 0.434 13 K N 2.016 122.419 120.400 0.005 0.000 2.323 13 K HA 0.635 4.955 4.320 -0.000 0.000 0.259 13 K C -0.288 176.359 176.600 0.079 0.000 0.947 13 K CA -0.789 55.513 56.287 0.025 0.000 0.819 13 K CB 2.538 35.048 32.500 0.016 0.000 1.109 13 K HN 0.776 9.026 8.250 0.000 0.000 0.429 14 R N 2.201 122.762 120.500 0.101 0.000 2.811 14 R HA 0.036 4.376 4.340 -0.000 0.000 0.265 14 R C -0.027 176.324 176.300 0.084 0.000 1.026 14 R CA 0.481 56.668 56.100 0.145 0.000 1.142 14 R CB 0.635 31.018 30.300 0.138 0.000 1.027 14 R HN 0.695 8.965 8.270 0.000 0.000 0.465 15 K N 1.065 121.505 120.400 0.067 0.000 2.552 15 K HA 0.166 4.486 4.320 -0.000 0.000 0.288 15 K C -0.384 176.229 176.600 0.021 0.000 0.976 15 K CA -0.630 55.678 56.287 0.034 0.000 1.407 15 K CB 0.151 32.662 32.500 0.019 0.000 1.832 15 K HN 0.446 8.696 8.250 0.000 0.000 0.806 16 E N 2.001 122.206 120.200 0.008 0.000 2.229 16 E HA 0.126 4.476 4.350 -0.000 0.000 0.283 16 E C -0.864 175.736 176.600 -0.001 0.000 1.030 16 E CA -0.271 56.132 56.400 0.004 0.000 0.836 16 E CB 1.340 31.041 29.700 0.001 0.000 1.068 16 E HN 0.153 8.513 8.360 0.000 0.000 0.401 17 V N 4.505 124.420 119.914 0.003 0.000 2.400 17 V HA -0.086 4.034 4.120 -0.000 0.000 0.263 17 V C 0.633 176.724 176.094 -0.005 0.000 1.026 17 V CA 0.415 62.715 62.300 -0.000 0.000 1.077 17 V CB -1.184 30.642 31.823 0.005 0.000 1.054 17 V HN 0.761 8.951 8.190 0.000 0.000 0.477 18 E N 2.310 122.503 120.200 -0.011 0.000 2.222 18 E HA -0.180 4.170 4.350 -0.000 0.000 0.189 18 E C 0.369 176.964 176.600 -0.009 0.000 1.415 18 E CA 0.380 56.773 56.400 -0.012 0.000 0.689 18 E CB -0.913 28.781 29.700 -0.009 0.000 1.107 18 E HN 0.847 9.207 8.360 0.000 0.000 0.350 19 T N 2.103 116.651 114.554 -0.010 0.000 2.709 19 T HA -0.088 4.262 4.350 -0.000 0.000 0.269 19 T C 0.538 175.235 174.700 -0.006 0.000 1.008 19 T CA 0.355 62.450 62.100 -0.007 0.000 1.194 19 T CB 0.169 69.033 68.868 -0.008 0.000 0.986 19 T HN 0.131 8.371 8.240 0.000 0.000 0.508 20 K N 3.417 123.814 120.400 -0.004 0.000 2.021 20 K HA 0.132 4.452 4.320 -0.000 0.000 0.238 20 K C 1.006 177.603 176.600 -0.004 0.000 1.149 20 K CA 0.004 56.288 56.287 -0.004 0.000 1.105 20 K CB -0.182 32.317 32.500 -0.003 0.000 1.246 20 K HN 0.732 8.982 8.250 0.000 0.000 0.307 21 S N -0.417 115.280 115.700 -0.005 0.000 2.342 21 S HA 0.123 4.593 4.470 -0.000 0.000 0.229 21 S C 0.454 175.050 174.600 -0.006 0.000 0.900 21 S CA -0.271 57.926 58.200 -0.005 0.000 1.610 21 S CB -0.157 63.040 63.200 -0.005 0.000 1.250 21 S HN 0.368 8.678 8.310 0.000 0.000 0.610 22 A N 1.520 124.336 122.820 -0.007 0.000 2.587 22 A HA 0.499 4.819 4.320 -0.000 0.000 0.235 22 A C 1.666 179.246 177.584 -0.007 0.000 1.044 22 A CA 0.978 53.010 52.037 -0.008 0.000 0.754 22 A CB -1.111 17.883 19.000 -0.010 0.000 0.968 22 A HN 2.081 10.231 8.150 0.000 0.000 0.509 23 G N 0.801 109.597 108.800 -0.007 0.000 2.159 23 G HA2 0.189 4.149 3.960 -0.000 0.000 0.256 23 G HA3 0.189 4.149 3.960 -0.000 0.000 0.256 23 G C 1.442 176.339 174.900 -0.005 0.000 0.977 23 G CA 0.904 46.001 45.100 -0.006 0.000 0.652 23 G HN 3.024 11.314 8.290 0.000 0.000 0.531 24 G N -0.559 108.238 108.800 -0.005 0.000 2.433 24 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.211 24 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.211 24 G C 0.869 175.766 174.900 -0.004 0.000 1.214 24 G CA 0.235 45.333 45.100 -0.004 0.000 1.271 24 G HN 0.894 9.184 8.290 0.000 0.000 0.503 25 I N 1.962 122.531 120.570 -0.003 0.000 3.427 25 I HA 0.158 4.328 4.170 -0.000 0.000 0.288 25 I C 1.015 177.130 176.117 -0.003 0.000 1.249 25 I CA 0.206 61.504 61.300 -0.003 0.000 1.421 25 I CB 0.292 38.291 38.000 -0.002 0.000 1.086 25 I HN 0.117 8.327 8.210 0.000 0.000 0.448 26 V N 3.024 122.936 119.914 -0.003 0.000 2.585 26 V HA -0.071 4.049 4.120 -0.000 0.000 0.296 26 V C 0.332 176.424 176.094 -0.003 0.000 1.035 26 V CA 0.015 62.313 62.300 -0.003 0.000 1.084 26 V CB 1.125 32.947 31.823 -0.003 0.000 0.953 26 V HN 0.205 8.395 8.190 0.000 0.000 0.483 27 L N 5.378 126.599 121.223 -0.003 0.000 2.375 27 L HA 0.205 4.545 4.340 -0.000 0.000 0.276 27 L C 1.012 177.880 176.870 -0.003 0.000 1.162 27 L CA 0.094 54.933 54.840 -0.003 0.000 0.991 27 L CB 0.728 42.786 42.059 -0.002 0.000 1.315 27 L HN 0.856 9.086 8.230 0.000 0.000 0.431 28 T N 3.487 118.039 114.554 -0.003 0.000 2.759 28 T HA 0.184 4.534 4.350 -0.000 0.000 0.273 28 T C 0.861 175.559 174.700 -0.003 0.000 0.938 28 T CA -0.116 61.982 62.100 -0.004 0.000 1.197 28 T CB -0.258 68.607 68.868 -0.005 0.000 0.887 28 T HN 0.696 8.936 8.240 0.000 0.000 0.540 29 G N 3.878 112.677 108.800 -0.002 0.000 2.554 29 G HA2 0.241 4.201 3.960 -0.000 0.000 0.238 29 G HA3 0.241 4.201 3.960 -0.000 0.000 0.238 29 G C 0.240 175.139 174.900 -0.001 0.000 1.259 29 G CA -0.664 44.435 45.100 -0.001 0.000 0.843 29 G HN 0.775 9.065 8.290 0.000 0.000 0.582 30 S N 0.263 115.963 115.700 -0.001 0.000 2.887 30 S HA 0.200 4.670 4.470 -0.000 0.000 0.337 30 S C 1.211 175.811 174.600 -0.000 0.000 1.209 30 S CA 0.227 58.427 58.200 -0.000 0.000 1.186 30 S CB -0.219 62.981 63.200 0.001 0.000 0.925 30 S HN 0.996 9.306 8.310 0.000 0.000 0.522 31 A N 4.628 127.448 122.820 -0.001 0.000 2.684 31 A HA 0.644 4.964 4.320 -0.000 0.000 0.288 31 A C 0.822 178.406 177.584 0.000 0.000 1.337 31 A CA 0.196 52.233 52.037 -0.001 0.000 0.946 31 A CB -0.848 18.151 19.000 -0.002 0.000 1.093 31 A HN 1.975 10.125 8.150 0.000 0.000 0.543 32 A N -1.428 121.393 122.820 0.001 0.000 2.026 32 A HA 0.348 4.668 4.320 -0.000 0.000 0.259 32 A C 0.358 177.944 177.584 0.002 0.000 1.374 32 A CA 0.985 53.024 52.037 0.003 0.000 0.717 32 A CB -1.657 17.346 19.000 0.004 0.000 1.187 32 A HN 2.465 10.615 8.150 0.000 0.000 0.296 33 A N 0.653 123.474 122.820 0.002 0.000 2.536 33 A HA 0.935 5.255 4.320 -0.000 0.000 0.293 33 A C -0.466 177.119 177.584 0.001 0.000 1.119 33 A CA 0.177 52.214 52.037 0.000 0.000 0.654 33 A CB 0.812 19.809 19.000 -0.006 0.000 1.291 33 A HN 1.462 9.612 8.150 0.000 0.000 0.439 34 K N -0.703 119.695 120.400 -0.002 0.000 2.197 34 K HA 0.779 5.099 4.320 -0.000 0.000 0.247 34 K C -0.474 176.115 176.600 -0.019 0.000 1.077 34 K CA -0.098 56.189 56.287 0.000 0.000 0.882 34 K CB 1.971 34.482 32.500 0.018 0.000 1.396 34 K HN 0.856 9.106 8.250 0.000 0.000 0.482 35 S N -0.923 114.765 115.700 -0.020 0.000 2.509 35 S HA 0.348 4.818 4.470 -0.000 0.000 0.297 35 S C 0.163 174.677 174.600 -0.143 0.000 1.118 35 S CA -0.285 57.880 58.200 -0.059 0.000 1.074 35 S CB 0.813 63.996 63.200 -0.029 0.000 1.038 35 S HN 0.629 8.939 8.310 0.000 0.000 0.498 36 T N 1.632 116.027 114.554 -0.265 0.000 3.054 36 T HA 0.387 4.737 4.350 -0.000 0.000 0.255 36 T C 0.498 174.705 174.700 -0.822 0.000 1.035 36 T CA -0.216 61.524 62.100 -0.600 0.000 0.941 36 T CB 0.031 68.649 68.868 -0.417 0.000 1.026 36 T HN 0.400 8.640 8.240 0.000 0.000 0.533 37 R N 0.751 121.030 120.500 -0.369 0.000 2.536 37 R HA 0.787 5.127 4.340 -0.000 0.000 0.279 37 R C 0.344 176.666 176.300 0.037 0.000 1.001 37 R CA 0.149 56.142 56.100 -0.178 0.000 1.027 37 R CB 1.516 31.767 30.300 -0.083 0.000 1.096 37 R HN 0.413 8.683 8.270 0.000 0.000 0.502 38 G N 0.005 108.903 108.800 0.164 0.000 2.623 38 G HA2 0.341 4.301 3.960 -0.000 0.000 0.290 38 G HA3 0.341 4.301 3.960 -0.000 0.000 0.290 38 G C -1.633 173.349 174.900 0.138 0.000 1.437 38 G CA -0.496 44.743 45.100 0.231 0.000 0.798 38 G HN 0.433 8.723 8.290 0.000 0.000 0.488 39 E N -0.036 120.219 120.200 0.092 0.000 2.183 39 E HA 0.525 4.875 4.350 -0.000 0.000 0.271 39 E C -0.451 176.170 176.600 0.035 0.000 0.919 39 E CA -0.599 55.834 56.400 0.054 0.000 0.781 39 E CB 2.210 31.932 29.700 0.036 0.000 1.140 39 E HN 0.247 8.607 8.360 0.000 0.000 0.402 40 V N 5.919 125.849 119.914 0.027 0.000 2.555 40 V HA 0.043 4.163 4.120 -0.000 0.000 0.286 40 V C 0.998 177.094 176.094 0.003 0.000 1.044 40 V CA 0.360 62.666 62.300 0.010 0.000 1.026 40 V CB 0.876 32.706 31.823 0.011 0.000 0.981 40 V HN 0.733 8.923 8.190 0.000 0.000 0.480 41 L N 3.381 124.599 121.223 -0.007 0.000 2.624 41 L HA 0.651 4.991 4.340 -0.000 0.000 0.222 41 L C 0.754 177.617 176.870 -0.011 0.000 1.046 41 L CA 0.655 55.489 54.840 -0.009 0.000 0.872 41 L CB 0.174 42.225 42.059 -0.013 0.000 1.190 41 L HN 0.715 8.945 8.230 0.000 0.000 0.487 42 A N -0.096 122.714 122.820 -0.017 0.000 2.574 42 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 42 A C -1.457 176.116 177.584 -0.018 0.000 1.062 42 A CA -0.405 51.623 52.037 -0.017 0.000 0.686 42 A CB 1.802 20.790 19.000 -0.021 0.000 1.285 42 A HN -0.192 7.958 8.150 0.000 0.000 0.403 43 V N 1.209 121.116 119.914 -0.012 0.000 2.709 43 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 43 V C 0.943 177.035 176.094 -0.003 0.000 1.062 43 V CA -0.080 62.215 62.300 -0.008 0.000 0.901 43 V CB 1.747 33.570 31.823 0.000 0.000 1.003 43 V HN 1.403 9.593 8.190 0.000 0.000 0.425 44 G N 2.163 110.963 108.800 0.001 0.000 2.621 44 G HA2 0.191 4.151 3.960 -0.000 0.000 0.271 44 G HA3 0.191 4.151 3.960 -0.000 0.000 0.271 44 G C 0.750 175.676 174.900 0.043 0.000 1.236 44 G CA -0.364 44.746 45.100 0.017 0.000 0.958 44 G HN 0.690 8.980 8.290 0.000 0.000 0.512 45 N N 0.356 119.101 118.700 0.075 0.000 2.013 45 N HA 0.015 4.755 4.740 -0.000 0.000 0.195 45 N C 1.133 176.676 175.510 0.055 0.000 1.051 45 N CA 1.687 54.775 53.050 0.064 0.000 0.851 45 N CB -0.305 38.227 38.487 0.074 0.000 1.044 45 N HN 0.895 9.275 8.380 0.000 0.000 0.422 46 G N -0.603 108.246 108.800 0.081 0.000 2.341 46 G HA2 0.131 4.091 3.960 -0.000 0.000 0.293 46 G HA3 0.131 4.091 3.960 -0.000 0.000 0.293 46 G C -1.489 173.431 174.900 0.033 0.000 1.298 46 G CA -0.879 44.250 45.100 0.049 0.000 0.868 46 G HN 0.165 8.455 8.290 0.000 0.000 0.540 47 R N -0.285 120.220 120.500 0.010 0.000 2.491 47 R HA 0.387 4.727 4.340 -0.000 0.000 0.283 47 R C 1.086 177.338 176.300 -0.081 0.000 1.072 47 R CA -0.208 55.883 56.100 -0.016 0.000 1.048 47 R CB 0.253 30.553 30.300 -0.000 0.000 0.983 47 R HN 0.422 8.692 8.270 0.000 0.000 0.450 48 I N 3.815 124.300 120.570 -0.141 0.000 2.703 48 I HA -0.063 4.107 4.170 -0.000 0.000 0.259 48 I C 0.788 176.856 176.117 -0.081 0.000 1.151 48 I CA 0.016 61.222 61.300 -0.157 0.000 1.470 48 I CB -0.046 37.806 38.000 -0.248 0.000 1.112 48 I HN 0.466 8.676 8.210 0.000 0.000 0.437 49 L N 1.960 123.150 121.223 -0.054 0.000 2.613 49 L HA -0.203 4.136 4.340 -0.000 0.000 0.304 49 L C 1.203 178.057 176.870 -0.025 0.000 1.266 49 L CA 0.815 55.637 54.840 -0.030 0.000 0.868 49 L CB -0.061 41.990 42.059 -0.014 0.000 1.111 49 L HN 0.359 8.589 8.230 0.000 0.000 0.515 50 E N 1.401 121.589 120.200 -0.019 0.000 4.047 50 E HA -0.302 4.048 4.350 -0.000 0.000 0.340 50 E C 0.692 177.281 176.600 -0.018 0.000 0.720 50 E CA 0.986 57.377 56.400 -0.015 0.000 1.320 50 E CB -0.952 28.741 29.700 -0.012 0.000 1.685 50 E HN 0.920 9.280 8.360 0.000 0.000 0.416 51 N N -1.644 117.042 118.700 -0.024 0.000 3.540 51 N HA -0.248 4.492 4.740 -0.000 0.000 0.224 51 N C 0.480 175.974 175.510 -0.027 0.000 0.162 51 N CA 2.759 55.793 53.050 -0.025 0.000 3.550 51 N CB -1.666 36.811 38.487 -0.018 0.000 1.144 51 N HN 0.809 9.189 8.380 0.000 0.000 0.272 52 G N 1.412 110.199 108.800 -0.021 0.000 2.578 52 G HA2 0.103 4.063 3.960 -0.000 0.000 0.287 52 G HA3 0.103 4.063 3.960 -0.000 0.000 0.287 52 G C 0.413 175.299 174.900 -0.023 0.000 0.568 52 G CA 1.352 46.441 45.100 -0.019 0.000 1.150 52 G HN 0.862 9.152 8.290 0.000 0.000 0.251 53 E N 0.270 120.456 120.200 -0.024 0.000 3.556 53 E HA -0.281 4.069 4.350 -0.000 0.000 0.346 53 E C 0.281 176.857 176.600 -0.039 0.000 1.552 53 E CA 1.840 58.224 56.400 -0.027 0.000 1.969 53 E CB -0.706 28.983 29.700 -0.018 0.000 1.833 53 E HN 0.797 9.157 8.360 0.000 0.000 0.447 54 V N 1.137 121.031 119.914 -0.034 0.000 2.577 54 V HA 0.210 4.330 4.120 -0.000 0.000 0.294 54 V C -0.644 175.438 176.094 -0.021 0.000 1.052 54 V CA -0.860 61.415 62.300 -0.041 0.000 0.891 54 V CB 1.512 33.304 31.823 -0.051 0.000 1.017 54 V HN 0.518 8.708 8.190 0.000 0.000 0.436 55 K N 5.270 125.659 120.400 -0.017 0.000 2.322 55 K HA 0.462 4.782 4.320 -0.000 0.000 0.283 55 K C -2.606 173.994 176.600 0.001 0.000 1.042 55 K CA -1.237 55.046 56.287 -0.007 0.000 0.958 55 K CB 1.415 33.912 32.500 -0.005 0.000 0.984 55 K HN 0.339 8.589 8.250 0.000 0.000 0.473 56 P HA 0.077 4.497 4.420 0.000 0.000 0.272 56 P C -0.079 177.228 177.300 0.012 0.000 1.230 56 P CA -0.313 62.793 63.100 0.010 0.000 0.788 56 P CB 0.650 32.354 31.700 0.008 0.000 0.949 57 L N 1.272 122.505 121.223 0.015 0.000 2.456 57 L HA 0.180 4.520 4.340 -0.000 0.000 0.257 57 L C 0.938 177.816 176.870 0.013 0.000 1.162 57 L CA -0.040 54.810 54.840 0.016 0.000 0.808 57 L CB -0.021 42.049 42.059 0.017 0.000 1.136 57 L HN 0.271 8.501 8.230 0.000 0.000 0.466 58 D N -0.222 120.186 120.400 0.014 0.000 2.325 58 D HA 0.080 4.720 4.640 -0.000 0.000 0.225 58 D C -0.355 175.954 176.300 0.015 0.000 1.096 58 D CA 0.225 54.233 54.000 0.014 0.000 0.844 58 D CB 0.316 41.125 40.800 0.014 0.000 0.925 58 D HN 0.219 8.589 8.370 0.000 0.000 0.513 59 V N -1.010 118.913 119.914 0.015 0.000 2.409 59 V HA 0.439 4.559 4.120 -0.000 0.000 0.291 59 V C -0.163 175.938 176.094 0.012 0.000 1.020 59 V CA -1.249 61.060 62.300 0.015 0.000 0.848 59 V CB 1.517 33.350 31.823 0.017 0.000 0.990 59 V HN -0.063 8.127 8.190 0.000 0.000 0.430 60 K N 3.127 123.533 120.400 0.011 0.000 2.118 60 K HA 0.653 4.973 4.320 -0.000 0.000 0.264 60 K C -0.436 176.169 176.600 0.009 0.000 1.000 60 K CA -0.796 55.497 56.287 0.009 0.000 0.929 60 K CB 1.880 34.386 32.500 0.008 0.000 1.021 60 K HN 0.451 8.701 8.250 0.000 0.000 0.463 61 V N 1.984 121.901 119.914 0.006 0.000 2.441 61 V HA 0.138 4.258 4.120 -0.000 0.000 0.279 61 V C 1.210 177.308 176.094 0.007 0.000 0.990 61 V CA 1.510 63.813 62.300 0.004 0.000 1.116 61 V CB -0.518 31.306 31.823 0.002 0.000 0.977 61 V HN 1.156 9.346 8.190 0.000 0.000 0.470 62 G N 3.474 112.280 108.800 0.009 0.000 2.155 62 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.130 62 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.130 62 G C -0.305 174.604 174.900 0.015 0.000 1.027 62 G CA -0.467 44.640 45.100 0.011 0.000 0.705 62 G HN 0.613 8.903 8.290 0.000 0.000 0.496 63 D N 0.336 120.748 120.400 0.019 0.000 2.304 63 D HA 0.438 5.078 4.640 -0.000 0.000 0.247 63 D C 0.823 177.142 176.300 0.032 0.000 1.089 63 D CA 0.008 54.022 54.000 0.023 0.000 0.910 63 D CB 1.393 42.208 40.800 0.025 0.000 1.199 63 D HN 0.252 8.622 8.370 0.000 0.000 0.426 64 I N 1.800 122.388 120.570 0.030 0.000 2.322 64 I HA 0.090 4.260 4.170 -0.000 0.000 0.292 64 I C 0.293 176.435 176.117 0.042 0.000 1.060 64 I CA -0.582 60.739 61.300 0.035 0.000 1.309 64 I CB 0.631 38.644 38.000 0.022 0.000 1.415 64 I HN 0.034 8.244 8.210 0.000 0.000 0.492 65 V N 5.031 124.988 119.914 0.071 0.000 2.715 65 V HA 0.629 4.750 4.120 -0.000 0.000 0.310 65 V C -0.332 175.817 176.094 0.090 0.000 1.054 65 V CA -0.812 61.542 62.300 0.089 0.000 0.928 65 V CB 2.021 33.916 31.823 0.121 0.000 1.007 65 V HN 0.480 8.670 8.190 0.000 0.000 0.437 66 I N 5.244 125.840 120.570 0.044 0.000 2.336 66 I HA 0.615 4.785 4.170 -0.000 0.000 0.292 66 I C -0.267 175.871 176.117 0.036 0.000 0.991 66 I CA -0.206 61.065 61.300 -0.047 0.000 1.227 66 I CB 1.092 39.055 38.000 -0.062 0.000 1.366 66 I HN 0.822 9.032 8.210 0.000 0.000 0.466 67 F N 4.215 124.167 119.950 0.003 0.000 2.631 67 F HA 0.532 5.059 4.527 0.000 0.000 0.328 67 F C -0.562 175.241 175.800 0.005 0.000 1.067 67 F CA -1.214 56.789 58.000 0.004 0.000 0.969 67 F CB 1.023 40.023 39.000 0.001 0.000 1.332 67 F HN 0.329 8.629 8.300 0.000 0.000 0.490 68 N N 1.417 120.301 118.700 0.308 0.000 2.422 68 N HA 0.027 4.767 4.740 -0.000 0.000 0.266 68 N C -1.001 174.714 175.510 0.341 0.000 1.007 68 N CA -0.137 53.037 53.050 0.206 0.000 0.941 68 N CB 0.839 39.401 38.487 0.125 0.000 1.115 68 N HN 0.830 9.210 8.380 0.000 0.000 0.492 69 D N 3.330 123.900 120.400 0.284 0.000 2.767 69 D HA 0.105 4.745 4.640 -0.000 0.000 0.231 69 D C 0.679 177.069 176.300 0.150 0.000 1.105 69 D CA -0.050 54.114 54.000 0.274 0.000 1.024 69 D CB -0.203 40.735 40.800 0.230 0.000 1.123 69 D HN 0.679 9.049 8.370 0.000 0.000 0.470 70 G N 0.091 108.970 108.800 0.132 0.000 2.485 70 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.260 70 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.260 70 G C 0.625 175.601 174.900 0.126 0.000 1.459 70 G CA -0.252 44.921 45.100 0.121 0.000 1.060 70 G HN 0.375 8.665 8.290 0.000 0.000 0.546 71 Y N 0.490 120.804 120.300 0.024 0.000 2.243 71 Y HA 0.114 4.663 4.550 -0.000 0.000 0.293 71 Y C 2.689 178.591 175.900 0.004 0.000 1.124 71 Y CA 1.767 59.876 58.100 0.014 0.000 1.159 71 Y CB -0.429 38.038 38.460 0.011 0.000 1.008 71 Y HN 0.369 8.649 8.280 0.000 0.000 0.527 72 G N 0.132 108.930 108.800 -0.003 0.000 2.586 72 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.215 72 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.215 72 G C 0.149 174.962 174.900 -0.145 0.000 1.128 72 G CA 0.580 45.628 45.100 -0.087 0.000 0.774 72 G HN 0.150 8.440 8.290 0.000 0.000 0.543 73 V N 2.027 121.859 119.914 -0.138 0.000 2.427 73 V HA 0.275 4.395 4.120 -0.000 0.000 0.268 73 V C -0.158 175.833 176.094 -0.171 0.000 1.046 73 V CA -0.382 61.830 62.300 -0.146 0.000 0.970 73 V CB 1.024 32.787 31.823 -0.100 0.000 1.001 73 V HN 0.118 8.308 8.190 0.000 0.000 0.476 74 K N 2.754 123.056 120.400 -0.163 0.000 2.221 74 K HA 0.647 4.967 4.320 -0.000 0.000 0.243 74 K C -0.347 176.187 176.600 -0.112 0.000 0.968 74 K CA -0.564 55.637 56.287 -0.143 0.000 0.846 74 K CB 2.169 34.586 32.500 -0.138 0.000 1.141 74 K HN 0.532 8.782 8.250 0.000 0.000 0.434 75 S N 0.841 116.489 115.700 -0.085 0.000 2.503 75 S HA 0.489 4.959 4.470 -0.000 0.000 0.301 75 S C -0.984 173.583 174.600 -0.054 0.000 1.087 75 S CA -0.487 57.675 58.200 -0.064 0.000 1.042 75 S CB 0.814 63.988 63.200 -0.043 0.000 1.043 75 S HN 0.416 8.726 8.310 0.000 0.000 0.489 76 E N 1.695 121.866 120.200 -0.048 0.000 2.446 76 E HA 0.452 4.802 4.350 -0.000 0.000 0.276 76 E C -1.520 175.062 176.600 -0.030 0.000 0.969 76 E CA -0.777 55.599 56.400 -0.040 0.000 0.800 76 E CB 1.907 31.579 29.700 -0.046 0.000 1.341 76 E HN 0.480 8.840 8.360 0.000 0.000 0.460 77 K N 1.207 121.592 120.400 -0.026 0.000 2.483 77 K HA 0.522 4.842 4.320 -0.000 0.000 0.256 77 K C -1.271 175.318 176.600 -0.019 0.000 0.961 77 K CA -0.244 56.031 56.287 -0.019 0.000 0.873 77 K CB 0.506 32.996 32.500 -0.016 0.000 1.107 77 K HN 0.287 8.537 8.250 0.000 0.000 0.432 78 I N 3.961 124.520 120.570 -0.018 0.000 2.439 78 I HA 0.216 4.386 4.170 -0.000 0.000 0.285 78 I C -0.417 175.693 176.117 -0.013 0.000 1.021 78 I CA -0.118 61.172 61.300 -0.017 0.000 1.091 78 I CB 1.869 39.857 38.000 -0.020 0.000 1.242 78 I HN 0.765 8.975 8.210 0.000 0.000 0.439 79 D N 4.708 125.102 120.400 -0.011 0.000 2.983 79 D HA -0.280 4.360 4.640 -0.000 0.000 0.225 79 D C 0.274 176.570 176.300 -0.007 0.000 1.174 79 D CA 0.895 54.890 54.000 -0.008 0.000 0.831 79 D CB -0.734 40.061 40.800 -0.008 0.000 1.104 79 D HN 0.878 9.248 8.370 0.000 0.000 0.421 80 N N -0.265 118.430 118.700 -0.008 0.000 2.815 80 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 80 N C -0.810 174.697 175.510 -0.006 0.000 1.114 80 N CA 1.117 54.163 53.050 -0.006 0.000 0.717 80 N CB -0.399 38.086 38.487 -0.005 0.000 1.074 80 N HN 0.412 8.792 8.380 0.000 0.000 0.555 81 E N 0.553 120.749 120.200 -0.007 0.000 2.199 81 E HA 0.319 4.669 4.350 -0.000 0.000 0.269 81 E C -0.498 176.097 176.600 -0.008 0.000 0.899 81 E CA -0.501 55.895 56.400 -0.006 0.000 0.772 81 E CB 0.925 30.622 29.700 -0.006 0.000 1.155 81 E HN 0.009 8.369 8.360 0.000 0.000 0.408 82 E N 2.089 122.287 120.200 -0.004 0.000 2.104 82 E HA 0.168 4.518 4.350 -0.000 0.000 0.278 82 E C -0.598 175.997 176.600 -0.009 0.000 1.127 82 E CA -0.127 56.270 56.400 -0.005 0.000 0.897 82 E CB 0.287 29.989 29.700 0.003 0.000 1.043 82 E HN 0.357 8.717 8.360 0.000 0.000 0.410 83 V N 1.097 120.998 119.914 -0.021 0.000 3.074 83 V HA 0.712 4.832 4.120 -0.000 0.000 0.314 83 V C -0.532 175.526 176.094 -0.059 0.000 1.117 83 V CA -1.109 61.169 62.300 -0.036 0.000 1.014 83 V CB 1.936 33.736 31.823 -0.038 0.000 1.057 83 V HN 0.316 8.506 8.190 0.000 0.000 0.438 84 L N 2.162 123.330 121.223 -0.092 0.000 2.401 84 L HA 0.694 5.034 4.340 -0.000 0.000 0.266 84 L C -0.721 176.054 176.870 -0.159 0.000 0.991 84 L CA -0.199 54.555 54.840 -0.144 0.000 0.818 84 L CB 1.997 43.919 42.059 -0.228 0.000 1.321 84 L HN 0.610 8.840 8.230 0.000 0.000 0.413 85 I N 4.479 124.956 120.570 -0.156 0.000 2.439 85 I HA 0.599 4.769 4.170 -0.000 0.000 0.285 85 I C -0.361 175.664 176.117 -0.153 0.000 1.021 85 I CA -0.283 60.933 61.300 -0.141 0.000 1.091 85 I CB 1.433 39.369 38.000 -0.107 0.000 1.242 85 I HN 0.595 8.805 8.210 0.000 0.000 0.439 86 M N 3.919 123.426 119.600 -0.154 0.000 2.779 86 M HA 0.638 5.118 4.480 -0.000 0.000 0.277 86 M C -0.917 175.332 176.300 -0.086 0.000 1.284 86 M CA -0.557 54.666 55.300 -0.129 0.000 0.801 86 M CB 1.954 34.452 32.600 -0.170 0.000 1.712 86 M HN 0.447 8.737 8.290 0.000 0.000 0.453 87 S N -0.593 115.076 115.700 -0.051 0.000 2.672 87 S HA 0.279 4.749 4.470 -0.000 0.000 0.276 87 S C 0.716 175.309 174.600 -0.011 0.000 1.207 87 S CA -0.048 58.139 58.200 -0.021 0.000 1.002 87 S CB 1.692 64.892 63.200 0.001 0.000 0.998 87 S HN 0.865 9.175 8.310 0.000 0.000 0.542 88 E N 0.931 121.133 120.200 0.004 0.000 2.171 88 E HA -0.182 4.168 4.350 -0.000 0.000 0.197 88 E C 1.741 178.356 176.600 0.024 0.000 0.997 88 E CA 1.605 58.013 56.400 0.014 0.000 0.810 88 E CB -0.386 29.325 29.700 0.019 0.000 0.738 88 E HN 0.799 9.159 8.360 0.000 0.000 0.467 89 S N 1.126 116.841 115.700 0.024 0.000 2.402 89 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 89 S C 1.362 175.987 174.600 0.041 0.000 1.030 89 S CA 1.396 59.614 58.200 0.031 0.000 1.003 89 S CB -0.191 63.027 63.200 0.030 0.000 0.813 89 S HN 0.326 8.636 8.310 0.000 0.000 0.477 90 D N 0.908 121.332 120.400 0.040 0.000 2.347 90 D HA 0.183 4.823 4.640 -0.000 0.000 0.213 90 D C 0.370 176.734 176.300 0.107 0.000 0.985 90 D CA 0.328 54.366 54.000 0.064 0.000 0.879 90 D CB 0.013 40.834 40.800 0.035 0.000 0.919 90 D HN 0.412 8.782 8.370 0.000 0.000 0.526 91 I N 1.326 121.947 120.570 0.086 0.000 2.395 91 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 91 I C 1.452 177.621 176.117 0.087 0.000 1.023 91 I CA -0.303 61.066 61.300 0.116 0.000 1.350 91 I CB 1.741 39.790 38.000 0.083 0.000 1.409 91 I HN -0.242 7.968 8.210 0.000 0.000 0.507 92 L N 5.167 126.443 121.223 0.089 0.000 2.467 92 L HA 0.492 4.832 4.340 -0.000 0.000 0.213 92 L C 0.763 177.656 176.870 0.038 0.000 1.053 92 L CA 0.218 55.091 54.840 0.054 0.000 0.847 92 L CB 0.138 42.222 42.059 0.042 0.000 1.075 92 L HN 0.760 8.990 8.230 0.000 0.000 0.479 93 A N -0.193 122.651 122.820 0.041 0.000 2.557 93 A HA 0.743 5.063 4.320 -0.000 0.000 0.292 93 A C -1.605 175.998 177.584 0.031 0.000 1.139 93 A CA -0.439 51.614 52.037 0.028 0.000 0.665 93 A CB 1.352 20.360 19.000 0.014 0.000 1.285 93 A HN -0.025 8.125 8.150 0.000 0.000 0.433 94 I N 0.012 120.595 120.570 0.022 0.000 2.689 94 I HA 0.475 4.645 4.170 -0.000 0.000 0.299 94 I C -0.913 175.212 176.117 0.013 0.000 1.059 94 I CA -1.111 60.202 61.300 0.022 0.000 1.055 94 I CB 2.278 40.291 38.000 0.021 0.000 1.243 94 I HN 0.282 8.492 8.210 0.000 0.000 0.425 95 V N 4.631 124.552 119.914 0.012 0.000 2.320 95 V HA 0.267 4.387 4.120 -0.000 0.000 0.265 95 V C -0.114 175.985 176.094 0.007 0.000 1.048 95 V CA -0.431 61.872 62.300 0.006 0.000 0.865 95 V CB 0.338 32.162 31.823 0.002 0.000 1.043 95 V HN 0.668 8.858 8.190 0.000 0.000 0.474 96 E N 3.535 123.738 120.200 0.006 0.000 2.179 96 E HA 0.734 5.084 4.350 -0.000 0.000 0.275 96 E C 0.420 177.023 176.600 0.004 0.000 0.945 96 E CA -0.060 56.343 56.400 0.006 0.000 0.792 96 E CB 2.073 31.777 29.700 0.006 0.000 1.125 96 E HN 0.921 9.281 8.360 0.000 0.000 0.397 97 A N 0.000 122.822 122.820 0.004 0.000 2.254 97 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 97 A CA 0.000 52.038 52.037 0.003 0.000 0.836 97 A CB 0.000 19.001 19.000 0.002 0.000 0.831 97 A HN 0.000 8.150 8.150 0.000 0.000 0.486