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 2wrq_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 3 K C 0.000 176.602 176.600 0.003 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 3.836 124.408 120.570 0.002 0.000 2.741 4 I HA -0.046 4.124 4.170 -0.000 0.000 0.288 4 I C 0.329 176.448 176.117 0.003 0.000 1.192 4 I CA 0.794 62.096 61.300 0.002 0.000 1.426 4 I CB 0.070 38.071 38.000 0.002 0.000 1.367 4 I HN 0.103 8.313 8.210 -0.000 0.000 0.563 5 R N 8.453 128.955 120.500 0.004 0.000 2.310 5 R HA 0.610 4.950 4.340 -0.000 0.000 0.324 5 R C -1.074 175.229 176.300 0.005 0.000 0.955 5 R CA -0.637 55.466 56.100 0.005 0.000 0.830 5 R CB 0.757 31.060 30.300 0.006 0.000 1.154 5 R HN 0.704 8.974 8.270 -0.000 0.000 0.458 6 I N 1.016 121.589 120.570 0.006 0.000 2.378 6 I HA 0.513 4.683 4.170 -0.000 0.000 0.291 6 I C -0.809 175.313 176.117 0.009 0.000 0.992 6 I CA -0.911 60.392 61.300 0.006 0.000 1.154 6 I CB 1.828 39.831 38.000 0.004 0.000 1.315 6 I HN 0.409 8.619 8.210 -0.000 0.000 0.448 7 K N 5.823 126.229 120.400 0.010 0.000 2.156 7 K HA 0.808 5.128 4.320 -0.000 0.000 0.254 7 K C -1.434 175.175 176.600 0.014 0.000 0.950 7 K CA -0.785 55.511 56.287 0.015 0.000 0.849 7 K CB 2.250 34.760 32.500 0.016 0.000 1.100 7 K HN 0.494 8.744 8.250 -0.000 0.000 0.434 8 L N 2.081 123.317 121.223 0.022 0.000 2.445 8 L HA 0.508 4.848 4.340 -0.000 0.000 0.262 8 L C -0.930 175.964 176.870 0.040 0.000 0.974 8 L CA -0.536 54.316 54.840 0.020 0.000 0.822 8 L CB 2.142 44.210 42.059 0.016 0.000 1.339 8 L HN 0.495 8.725 8.230 -0.000 0.000 0.409 9 R N 1.237 121.756 120.500 0.032 0.000 2.797 9 R HA 0.644 4.984 4.340 -0.000 0.000 0.274 9 R C -0.243 176.075 176.300 0.031 0.000 1.652 9 R CA -0.451 55.689 56.100 0.067 0.000 1.175 9 R CB 1.746 32.087 30.300 0.069 0.000 1.283 9 R HN 0.815 9.085 8.270 -0.000 0.000 0.513 10 G N 0.239 109.080 108.800 0.069 0.000 2.753 10 G HA2 0.429 4.388 3.960 -0.000 0.000 0.285 10 G HA3 0.429 4.388 3.960 -0.000 0.000 0.285 10 G C -0.103 174.943 174.900 0.243 0.000 1.344 10 G CA -0.633 44.467 45.100 -0.001 0.000 1.050 10 G HN 0.467 8.757 8.290 -0.000 0.000 0.532 11 F N -0.687 119.288 119.950 0.041 0.000 2.639 11 F HA 0.260 4.787 4.527 -0.000 0.000 0.302 11 F C 0.270 176.075 175.800 0.009 0.000 1.097 11 F CA -0.344 57.698 58.000 0.070 0.000 1.294 11 F CB 1.030 40.051 39.000 0.035 0.000 1.027 11 F HN 0.173 8.473 8.300 -0.000 0.000 0.550 12 D N 0.064 120.504 120.400 0.066 0.000 2.616 12 D HA 0.029 4.669 4.640 -0.000 0.000 0.238 12 D C 0.749 176.835 176.300 -0.356 0.000 1.354 12 D CA -0.382 53.500 54.000 -0.197 0.000 0.970 12 D CB 0.658 41.356 40.800 -0.170 0.000 1.369 12 D HN 0.261 8.631 8.370 -0.000 0.000 0.585 13 H N 2.338 121.165 119.070 -0.404 0.000 2.568 13 H HA -0.018 4.538 4.556 -0.000 0.000 0.285 13 H C 0.643 175.873 175.328 -0.163 0.000 1.048 13 H CA 0.538 56.347 56.048 -0.398 0.000 1.197 13 H CB 0.542 30.052 29.762 -0.420 0.000 1.343 13 H HN 0.345 8.625 8.280 -0.000 0.000 0.614 14 K N 1.398 121.631 120.400 -0.278 0.000 2.363 14 K HA -0.022 4.298 4.320 -0.000 0.000 0.215 14 K C 1.447 177.983 176.600 -0.106 0.000 1.179 14 K CA 0.714 56.912 56.287 -0.147 0.000 0.856 14 K CB 0.372 32.762 32.500 -0.183 0.000 1.371 14 K HN 0.206 8.456 8.250 -0.000 0.000 0.455 15 T N 1.612 116.091 114.554 -0.126 0.000 3.829 15 T HA 0.045 4.395 4.350 -0.000 0.000 0.251 15 T C 0.944 175.608 174.700 -0.061 0.000 1.030 15 T CA 0.238 62.290 62.100 -0.079 0.000 0.954 15 T CB -0.134 68.690 68.868 -0.072 0.000 1.120 15 T HN 0.280 8.520 8.240 -0.000 0.000 0.633 16 L N -1.331 119.859 121.223 -0.055 0.000 1.492 16 L HA 0.240 4.580 4.340 -0.000 0.000 0.135 16 L C 1.371 178.234 176.870 -0.012 0.000 1.363 16 L CA 1.036 55.859 54.840 -0.028 0.000 1.164 16 L CB -0.626 41.422 42.059 -0.020 0.000 2.427 16 L HN 0.256 8.486 8.230 -0.000 0.000 0.476 17 D N 1.156 121.549 120.400 -0.012 0.000 2.191 17 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 17 D C 1.862 178.165 176.300 0.005 0.000 1.003 17 D CA 2.391 56.397 54.000 0.009 0.000 0.867 17 D CB 0.308 41.121 40.800 0.021 0.000 0.926 17 D HN 0.527 8.897 8.370 -0.000 0.000 0.450 18 A N -0.222 122.595 122.820 -0.005 0.000 1.850 18 A HA -0.030 4.290 4.320 -0.000 0.000 0.212 18 A C 2.312 179.893 177.584 -0.006 0.000 1.208 18 A CA 1.897 53.931 52.037 -0.005 0.000 0.609 18 A CB -1.066 17.928 19.000 -0.010 0.000 0.860 18 A HN 0.331 8.481 8.150 -0.000 0.000 0.448 19 S N 0.445 116.138 115.700 -0.012 0.000 2.440 19 S HA -0.064 4.406 4.470 -0.000 0.000 0.240 19 S C 1.885 176.482 174.600 -0.005 0.000 1.014 19 S CA 1.545 59.739 58.200 -0.011 0.000 0.980 19 S CB -0.551 62.639 63.200 -0.017 0.000 0.775 19 S HN 0.901 9.211 8.310 -0.000 0.000 0.499 20 A N 0.917 123.737 122.820 -0.001 0.000 1.930 20 A HA 0.093 4.413 4.320 -0.000 0.000 0.215 20 A C 2.222 179.810 177.584 0.006 0.000 1.176 20 A CA 1.126 53.167 52.037 0.006 0.000 0.632 20 A CB -0.637 18.371 19.000 0.014 0.000 0.819 20 A HN 0.621 8.771 8.150 -0.000 0.000 0.445 21 Q N -0.731 119.072 119.800 0.005 0.000 2.432 21 Q HA -0.002 4.338 4.340 -0.000 0.000 0.205 21 Q C 1.624 177.626 176.000 0.002 0.000 0.945 21 Q CA 0.458 56.264 55.803 0.005 0.000 0.924 21 Q CB 0.079 28.821 28.738 0.006 0.000 1.016 21 Q HN 0.365 8.635 8.270 -0.000 0.000 0.503 22 K N 0.878 121.278 120.400 -0.000 0.000 2.555 22 K HA -0.003 4.317 4.320 -0.000 0.000 0.193 22 K C -0.183 176.416 176.600 -0.001 0.000 1.032 22 K CA 0.373 56.659 56.287 -0.002 0.000 1.004 22 K CB 0.134 32.631 32.500 -0.005 0.000 0.804 22 K HN 0.291 8.541 8.250 -0.000 0.000 0.496 23 I N 0.974 121.544 120.570 0.000 0.000 2.859 23 I HA 0.065 4.235 4.170 -0.000 0.000 0.296 23 I C 0.115 176.234 176.117 0.002 0.000 1.300 23 I CA -0.330 60.971 61.300 0.001 0.000 1.020 23 I CB 0.970 38.970 38.000 0.001 0.000 1.823 23 I HN -0.286 7.924 8.210 -0.000 0.000 0.599 24 V N 0.744 120.659 119.914 0.002 0.000 4.905 24 V HA -0.068 4.052 4.120 -0.000 0.000 0.134 24 V C 1.786 177.881 176.094 0.002 0.000 1.269 24 V CA 0.038 62.340 62.300 0.003 0.000 1.048 24 V CB -0.165 31.661 31.823 0.004 0.000 1.229 24 V HN 0.443 8.633 8.190 -0.000 0.000 0.644 25 E N 2.622 122.823 120.200 0.002 0.000 2.333 25 E HA -0.126 4.224 4.350 -0.000 0.000 0.200 25 E C 1.295 177.895 176.600 0.000 0.000 1.010 25 E CA 1.451 57.852 56.400 0.001 0.000 0.841 25 E CB -0.190 29.510 29.700 0.001 0.000 0.757 25 E HN 0.570 8.930 8.360 -0.000 0.000 0.508 26 A N 0.345 123.165 122.820 0.000 0.000 2.833 26 A HA 0.611 4.931 4.320 -0.000 0.000 0.293 26 A C 0.996 178.580 177.584 -0.000 0.000 1.338 26 A CA 0.370 52.406 52.037 -0.001 0.000 0.959 26 A CB 0.093 19.092 19.000 -0.001 0.000 1.094 26 A HN 0.275 8.425 8.150 -0.000 0.000 0.569 27 A N -0.669 122.151 122.820 0.000 0.000 1.461 27 A HA 0.201 4.521 4.320 -0.000 0.000 0.209 27 A C 1.694 179.278 177.584 0.001 0.000 1.769 27 A CA 0.409 52.447 52.037 0.001 0.000 1.456 27 A CB -0.226 18.774 19.000 0.001 0.000 1.363 27 A HN 0.291 8.441 8.150 -0.000 0.000 0.395 28 R N 0.366 120.867 120.500 0.002 0.000 2.082 28 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 28 R C 2.073 178.374 176.300 0.001 0.000 1.136 28 R CA 1.744 57.845 56.100 0.002 0.000 0.935 28 R CB -0.286 30.015 30.300 0.002 0.000 0.842 28 R HN 0.457 8.727 8.270 -0.000 0.000 0.430 29 R N 1.067 121.568 120.500 0.001 0.000 2.362 29 R HA -0.055 4.285 4.340 -0.000 0.000 0.204 29 R C 0.848 177.148 176.300 0.000 0.000 1.088 29 R CA 1.192 57.293 56.100 0.001 0.000 1.121 29 R CB 0.115 30.415 30.300 0.000 0.000 0.954 29 R HN 0.288 8.558 8.270 -0.000 0.000 0.478 30 S N -3.216 112.485 115.700 0.000 0.000 2.653 30 S HA 0.331 4.801 4.470 -0.000 0.000 0.259 30 S C 0.487 175.087 174.600 0.000 0.000 1.076 30 S CA 0.082 58.282 58.200 0.000 0.000 1.051 30 S CB 1.270 64.470 63.200 -0.000 0.000 0.994 30 S HN 0.370 8.680 8.310 -0.000 0.000 0.552 31 G N 1.114 109.915 108.800 0.001 0.000 2.393 31 G HA2 0.545 4.505 3.960 -0.000 0.000 0.264 31 G HA3 0.545 4.505 3.960 -0.000 0.000 0.264 31 G C -0.873 174.028 174.900 0.001 0.000 1.221 31 G CA -0.228 44.872 45.100 0.001 0.000 0.912 31 G HN 0.947 9.237 8.290 -0.000 0.000 0.483 32 A N 0.249 123.070 122.820 0.001 0.000 2.584 32 A HA 0.418 4.738 4.320 -0.000 0.000 0.239 32 A C 0.923 178.508 177.584 0.002 0.000 1.043 32 A CA 0.505 52.543 52.037 0.002 0.000 0.756 32 A CB -0.305 18.696 19.000 0.002 0.000 0.963 32 A HN 0.574 8.724 8.150 -0.000 0.000 0.511 33 Q N 0.090 119.891 119.800 0.002 0.000 2.427 33 Q HA 0.071 4.411 4.340 -0.000 0.000 0.310 33 Q C -0.385 175.617 176.000 0.003 0.000 1.167 33 Q CA 0.691 56.496 55.803 0.003 0.000 0.991 33 Q CB 0.281 29.020 28.738 0.003 0.000 1.287 33 Q HN 0.517 8.787 8.270 -0.000 0.000 0.443 34 V N 1.602 121.518 119.914 0.004 0.000 2.540 34 V HA 0.137 4.257 4.120 -0.000 0.000 0.302 34 V C -0.022 176.076 176.094 0.005 0.000 1.035 34 V CA -0.746 61.557 62.300 0.004 0.000 0.873 34 V CB 1.871 33.697 31.823 0.004 0.000 0.992 34 V HN 0.896 9.086 8.190 -0.000 0.000 0.428 35 S N 3.589 119.293 115.700 0.006 0.000 2.515 35 S HA 0.303 4.773 4.470 -0.000 0.000 0.285 35 S C 0.764 175.369 174.600 0.008 0.000 1.265 35 S CA -0.040 58.164 58.200 0.007 0.000 1.079 35 S CB 0.522 63.726 63.200 0.007 0.000 0.877 35 S HN 1.401 9.711 8.310 -0.000 0.000 0.493 36 G N 3.911 112.716 108.800 0.008 0.000 2.341 36 G HA2 0.217 4.177 3.960 -0.000 0.000 0.231 36 G HA3 0.217 4.177 3.960 -0.000 0.000 0.231 36 G C -2.575 172.332 174.900 0.012 0.000 1.206 36 G CA -0.939 44.167 45.100 0.010 0.000 0.865 36 G HN 0.642 8.932 8.290 -0.000 0.000 0.515 37 P HA 0.065 4.485 4.420 -0.000 0.000 0.260 37 P C 0.547 177.859 177.300 0.021 0.000 1.207 37 P CA 0.123 63.234 63.100 0.018 0.000 0.780 37 P CB 0.173 31.885 31.700 0.020 0.000 0.789 38 I N 3.524 124.107 120.570 0.021 0.000 2.436 38 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 38 I C -2.119 174.016 176.117 0.029 0.000 1.083 38 I CA -2.490 58.823 61.300 0.022 0.000 1.372 38 I CB 0.360 38.371 38.000 0.018 0.000 1.408 38 I HN 0.141 8.351 8.210 -0.000 0.000 0.516 39 P HA 0.286 4.706 4.420 -0.000 0.000 0.276 39 P C -0.886 176.436 177.300 0.038 0.000 1.235 39 P CA -0.140 62.986 63.100 0.043 0.000 0.772 39 P CB 1.361 33.084 31.700 0.039 0.000 0.871 40 L N 1.729 122.980 121.223 0.046 0.000 2.350 40 L HA 0.743 5.083 4.340 -0.000 0.000 0.260 40 L C -2.479 174.403 176.870 0.019 0.000 1.015 40 L CA -3.026 51.833 54.840 0.030 0.000 0.821 40 L CB 1.437 43.513 42.059 0.028 0.000 1.370 40 L HN 0.125 8.355 8.230 -0.000 0.000 0.416 41 P HA 0.020 4.440 4.420 -0.000 0.000 0.260 41 P C -0.346 176.931 177.300 -0.039 0.000 1.172 41 P CA 0.321 63.410 63.100 -0.018 0.000 0.760 41 P CB 0.465 32.157 31.700 -0.014 0.000 0.773 42 T N 3.981 118.481 114.554 -0.090 0.000 2.882 42 T HA 0.285 4.635 4.350 -0.000 0.000 0.287 42 T C 0.632 175.267 174.700 -0.108 0.000 1.014 42 T CA -0.614 61.384 62.100 -0.169 0.000 1.049 42 T CB 0.624 69.249 68.868 -0.404 0.000 1.001 42 T HN 0.265 8.505 8.240 -0.000 0.000 0.525 43 R N 1.971 122.419 120.500 -0.087 0.000 2.278 43 R HA 0.310 4.650 4.340 -0.000 0.000 0.322 43 R C -1.033 175.237 176.300 -0.051 0.000 1.058 43 R CA -0.401 55.672 56.100 -0.045 0.000 0.991 43 R CB 0.719 31.016 30.300 -0.005 0.000 1.140 43 R HN 0.363 8.633 8.270 -0.000 0.000 0.518 44 V N 4.574 124.454 119.914 -0.056 0.000 2.341 44 V HA 0.098 4.218 4.120 -0.000 0.000 0.248 44 V C 1.265 177.348 176.094 -0.018 0.000 1.107 44 V CA -0.028 62.245 62.300 -0.044 0.000 1.069 44 V CB -0.115 31.681 31.823 -0.046 0.000 1.177 44 V HN 0.422 8.612 8.190 -0.000 0.000 0.492 45 R N 6.253 126.759 120.500 0.010 0.000 2.893 45 R HA 0.187 4.527 4.340 -0.000 0.000 0.243 45 R C 0.592 176.951 176.300 0.098 0.000 1.481 45 R CA -0.403 55.714 56.100 0.027 0.000 1.250 45 R CB -0.068 30.290 30.300 0.096 0.000 1.213 45 R HN 0.631 8.901 8.270 -0.000 0.000 0.609 46 R N 2.260 122.762 120.500 0.004 0.000 2.822 46 R HA 0.212 4.552 4.340 -0.000 0.000 0.277 46 R C -0.369 175.918 176.300 -0.020 0.000 1.102 46 R CA 0.267 56.416 56.100 0.081 0.000 1.207 46 R CB 0.298 30.590 30.300 -0.013 0.000 1.139 46 R HN 0.236 8.506 8.270 -0.000 0.000 0.557 47 F N -1.710 118.291 119.950 0.085 0.000 2.754 47 F HA 0.411 4.938 4.527 -0.000 0.000 0.320 47 F C -0.594 175.295 175.800 0.148 0.000 1.156 47 F CA -0.506 57.578 58.000 0.140 0.000 0.950 47 F CB 2.525 41.684 39.000 0.265 0.000 1.388 47 F HN 0.398 8.698 8.300 -0.000 0.000 0.485 48 T N 0.935 115.683 114.554 0.323 0.000 3.579 48 T HA 0.538 4.888 4.350 -0.000 0.000 0.360 48 T C -2.012 172.762 174.700 0.123 0.000 1.285 48 T CA -0.639 61.574 62.100 0.188 0.000 1.127 48 T CB 1.294 70.245 68.868 0.139 0.000 1.244 48 T HN 0.664 8.904 8.240 -0.000 0.000 0.476 49 V N 5.237 125.169 119.914 0.029 0.000 2.739 49 V HA 0.383 4.503 4.120 -0.000 0.000 0.293 49 V C -0.687 175.390 176.094 -0.028 0.000 1.199 49 V CA -1.250 61.072 62.300 0.036 0.000 0.931 49 V CB 1.154 33.050 31.823 0.121 0.000 1.052 49 V HN 0.967 9.157 8.190 -0.000 0.000 0.441 50 I N 4.112 124.672 120.570 -0.016 0.000 2.996 50 I HA 0.001 4.171 4.170 -0.000 0.000 0.310 50 I C 1.401 177.518 176.117 0.001 0.000 1.225 50 I CA 0.659 61.949 61.300 -0.015 0.000 1.442 50 I CB -0.611 37.397 38.000 0.015 0.000 1.334 50 I HN 0.792 9.002 8.210 -0.000 0.000 0.550 51 R N 4.862 125.350 120.500 -0.020 0.000 2.126 51 R HA -0.045 4.295 4.340 -0.000 0.000 0.224 51 R C 1.406 177.728 176.300 0.037 0.000 1.128 51 R CA 1.442 57.536 56.100 -0.011 0.000 0.895 51 R CB -0.807 29.468 30.300 -0.042 0.000 0.817 51 R HN 0.936 9.206 8.270 -0.000 0.000 0.435 52 G N 1.311 110.142 108.800 0.052 0.000 2.460 52 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.230 52 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.230 52 G C -1.592 173.418 174.900 0.184 0.000 1.248 52 G CA -0.757 44.424 45.100 0.136 0.000 0.863 52 G HN 0.303 8.593 8.290 -0.000 0.000 0.549 53 P HA 0.075 4.495 4.420 -0.000 0.000 0.240 53 P C 0.460 177.937 177.300 0.294 0.000 1.190 53 P CA 0.468 63.685 63.100 0.194 0.000 0.781 53 P CB 0.359 32.155 31.700 0.159 0.000 0.931 54 F N 0.948 120.955 119.950 0.095 0.000 2.929 54 F HA 0.461 4.988 4.527 -0.000 0.000 0.150 54 F C 0.233 175.998 175.800 -0.058 0.000 1.482 54 F CA -0.250 57.760 58.000 0.017 0.000 0.962 54 F CB -0.068 38.933 39.000 0.001 0.000 2.000 54 F HN -0.478 7.822 8.300 -0.000 0.000 0.408 55 K N 0.462 120.744 120.400 -0.197 0.000 2.394 55 K HA 0.397 4.717 4.320 -0.000 0.000 0.260 55 K C -1.269 174.897 176.600 -0.723 0.000 0.967 55 K CA -0.180 55.883 56.287 -0.374 0.000 0.855 55 K CB 0.708 32.996 32.500 -0.354 0.000 1.101 55 K HN 0.402 8.652 8.250 -0.000 0.000 0.433 56 H N 2.151 121.227 119.070 0.009 0.000 3.770 56 H HA 0.040 4.596 4.556 -0.000 0.000 0.231 56 H C 0.351 175.671 175.328 -0.013 0.000 1.268 56 H CA -0.301 55.753 56.048 0.009 0.000 1.147 56 H CB 0.448 30.223 29.762 0.021 0.000 3.069 56 H HN 0.445 8.725 8.280 -0.000 0.000 0.595 57 K N 0.805 121.222 120.400 0.029 0.000 2.317 57 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 57 K C 0.501 177.104 176.600 0.006 0.000 1.039 57 K CA 1.458 57.747 56.287 0.004 0.000 0.935 57 K CB 0.151 32.638 32.500 -0.022 0.000 0.733 57 K HN 0.513 8.763 8.250 -0.000 0.000 0.487 58 D N -0.528 119.886 120.400 0.022 0.000 2.342 58 D HA 0.025 4.665 4.640 -0.000 0.000 0.284 58 D C -0.089 176.205 176.300 -0.010 0.000 1.198 58 D CA -0.238 53.762 54.000 0.000 0.000 1.061 58 D CB -0.092 40.712 40.800 0.007 0.000 1.130 58 D HN -0.204 8.166 8.370 -0.000 0.000 0.541 59 S N -0.089 115.594 115.700 -0.028 0.000 4.588 59 S HA -0.198 4.272 4.470 -0.000 0.000 0.498 59 S C 0.307 174.868 174.600 -0.065 0.000 0.720 59 S CA 0.735 58.903 58.200 -0.053 0.000 1.257 59 S CB -0.340 62.834 63.200 -0.044 0.000 1.968 59 S HN 0.211 8.521 8.310 -0.000 0.000 0.362 60 R N 2.262 122.691 120.500 -0.118 0.000 3.228 60 R HA 0.748 5.088 4.340 -0.000 0.000 0.229 60 R C -0.396 175.787 176.300 -0.196 0.000 1.583 60 R CA -1.059 54.959 56.100 -0.137 0.000 1.035 60 R CB 0.872 31.076 30.300 -0.159 0.000 1.696 60 R HN 0.565 8.835 8.270 -0.000 0.000 0.523 61 E N 1.134 121.188 120.200 -0.244 0.000 2.313 61 E HA 0.191 4.541 4.350 -0.000 0.000 0.280 61 E C -1.728 174.633 176.600 -0.397 0.000 0.898 61 E CA -0.567 55.665 56.400 -0.280 0.000 0.803 61 E CB 1.189 30.745 29.700 -0.240 0.000 1.286 61 E HN 0.746 9.106 8.360 -0.000 0.000 0.401 62 H N 3.211 122.049 119.070 -0.387 0.000 2.572 62 H HA 0.704 5.260 4.556 -0.000 0.000 0.359 62 H C -0.783 174.364 175.328 -0.302 0.000 1.134 62 H CA -1.096 54.702 56.048 -0.417 0.000 1.187 62 H CB 1.321 31.013 29.762 -0.118 0.000 1.597 62 H HN 0.322 8.602 8.280 -0.000 0.000 0.524 63 F N -0.197 119.853 119.950 0.167 0.000 2.664 63 F HA 0.557 5.084 4.527 -0.000 0.000 0.329 63 F C -0.367 175.491 175.800 0.097 0.000 1.090 63 F CA -1.344 56.688 58.000 0.054 0.000 0.978 63 F CB 1.907 40.907 39.000 0.000 0.000 1.378 63 F HN 0.680 8.980 8.300 -0.000 0.000 0.495 64 E N 0.439 120.817 120.200 0.297 0.000 2.440 64 E HA 0.736 5.086 4.350 -0.000 0.000 0.263 64 E C -2.059 174.560 176.600 0.031 0.000 0.938 64 E CA -1.192 55.346 56.400 0.230 0.000 0.831 64 E CB 2.655 32.427 29.700 0.119 0.000 1.456 64 E HN 0.547 8.907 8.360 -0.000 0.000 0.427 65 L N 1.004 122.223 121.223 -0.008 0.000 2.518 65 L HA 0.375 4.715 4.340 -0.000 0.000 0.262 65 L C -1.288 175.428 176.870 -0.256 0.000 0.982 65 L CA -0.388 54.313 54.840 -0.231 0.000 0.873 65 L CB 1.409 43.309 42.059 -0.265 0.000 1.198 65 L HN 0.530 8.760 8.230 -0.000 0.000 0.427 66 R N 2.507 122.852 120.500 -0.258 0.000 2.291 66 R HA 0.265 4.605 4.340 -0.000 0.000 0.333 66 R C -0.032 176.185 176.300 -0.138 0.000 1.082 66 R CA -0.194 55.806 56.100 -0.166 0.000 0.948 66 R CB 0.534 30.811 30.300 -0.039 0.000 1.009 66 R HN 0.588 8.858 8.270 -0.000 0.000 0.460 67 T N 3.583 118.109 114.554 -0.048 0.000 2.794 67 T HA 0.100 4.450 4.350 -0.000 0.000 0.304 67 T C -0.376 174.390 174.700 0.111 0.000 0.973 67 T CA -0.546 61.684 62.100 0.217 0.000 0.972 67 T CB -0.183 68.829 68.868 0.240 0.000 0.952 67 T HN 0.452 8.692 8.240 -0.000 0.000 0.509 68 H N 4.111 123.308 119.070 0.212 0.000 2.652 68 H HA 0.359 4.915 4.556 -0.000 0.000 0.349 68 H C 0.610 176.003 175.328 0.108 0.000 1.099 68 H CA 0.233 56.365 56.048 0.141 0.000 1.417 68 H CB 0.526 30.379 29.762 0.152 0.000 1.457 68 H HN 0.476 8.756 8.280 -0.000 0.000 0.568 69 N N 3.065 121.862 118.700 0.163 0.000 2.372 69 N HA 0.325 5.065 4.740 -0.000 0.000 0.285 69 N C -0.745 174.830 175.510 0.108 0.000 1.008 69 N CA -0.618 52.497 53.050 0.109 0.000 0.880 69 N CB 1.623 40.146 38.487 0.059 0.000 1.239 69 N HN 0.379 8.759 8.380 -0.000 0.000 0.484 70 R N 1.748 122.299 120.500 0.084 0.000 2.574 70 R HA 0.510 4.850 4.340 -0.000 0.000 0.288 70 R C -1.172 175.154 176.300 0.043 0.000 1.004 70 R CA -0.824 55.315 56.100 0.065 0.000 0.895 70 R CB 1.940 32.279 30.300 0.064 0.000 1.191 70 R HN 0.528 8.798 8.270 -0.000 0.000 0.444 71 L N 1.729 122.972 121.223 0.034 0.000 2.464 71 L HA 0.691 5.031 4.340 -0.000 0.000 0.266 71 L C -1.581 175.301 176.870 0.020 0.000 0.965 71 L CA -0.628 54.227 54.840 0.024 0.000 0.833 71 L CB 2.403 44.475 42.059 0.023 0.000 1.296 71 L HN 0.317 8.547 8.230 -0.000 0.000 0.405 72 V N 3.073 122.996 119.914 0.015 0.000 2.876 72 V HA 0.657 4.777 4.120 -0.000 0.000 0.312 72 V C -0.819 175.280 176.094 0.009 0.000 1.085 72 V CA -0.624 61.683 62.300 0.012 0.000 0.945 72 V CB 1.933 33.763 31.823 0.011 0.000 1.017 72 V HN 0.832 9.022 8.190 -0.000 0.000 0.428 73 D N 2.034 122.439 120.400 0.008 0.000 2.449 73 D HA 0.770 5.410 4.640 -0.000 0.000 0.250 73 D C -0.936 175.368 176.300 0.005 0.000 1.050 73 D CA -0.196 53.808 54.000 0.007 0.000 1.024 73 D CB 2.486 43.290 40.800 0.007 0.000 1.218 73 D HN 0.617 8.987 8.370 -0.000 0.000 0.566 74 I N -0.919 119.653 120.570 0.004 0.000 2.680 74 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 74 I C 1.119 177.238 176.117 0.003 0.000 1.244 74 I CA -0.841 60.462 61.300 0.004 0.000 1.042 74 I CB 1.965 39.966 38.000 0.003 0.000 1.277 74 I HN 0.344 8.554 8.210 -0.000 0.000 0.423 75 I N 1.750 122.322 120.570 0.003 0.000 2.141 75 I HA 0.122 4.292 4.170 -0.000 0.000 0.236 75 I C 0.108 176.227 176.117 0.002 0.000 1.071 75 I CA 1.145 62.447 61.300 0.003 0.000 1.345 75 I CB -0.300 37.701 38.000 0.003 0.000 1.066 75 I HN 0.580 8.790 8.210 -0.000 0.000 0.406 76 N N 2.202 120.903 118.700 0.002 0.000 2.524 76 N HA 0.406 5.146 4.740 -0.000 0.000 0.261 76 N C -2.653 172.858 175.510 0.001 0.000 0.998 76 N CA -1.680 51.371 53.050 0.002 0.000 0.915 76 N CB 0.949 39.437 38.487 0.001 0.000 1.187 76 N HN 0.200 8.580 8.380 -0.000 0.000 0.507 77 P HA 0.035 4.455 4.420 -0.000 0.000 0.268 77 P C -1.063 176.237 177.300 0.001 0.000 1.208 77 P CA 0.010 63.110 63.100 0.001 0.000 0.777 77 P CB 0.772 32.473 31.700 0.001 0.000 0.875 78 N N 2.302 121.002 118.700 0.000 0.000 2.397 78 N HA 0.164 4.904 4.740 -0.000 0.000 0.291 78 N C 0.812 176.322 175.510 -0.000 0.000 1.065 78 N CA -0.699 52.351 53.050 0.000 0.000 0.884 78 N CB 1.599 40.086 38.487 0.000 0.000 1.551 78 N HN 0.211 8.591 8.380 -0.000 0.000 0.487 79 R N 0.935 121.435 120.500 -0.000 0.000 2.241 79 R HA -0.064 4.276 4.340 -0.000 0.000 0.224 79 R C 1.559 177.859 176.300 -0.001 0.000 1.101 79 R CA 0.833 56.932 56.100 -0.001 0.000 0.995 79 R CB 0.009 30.308 30.300 -0.001 0.000 0.870 79 R HN 0.615 8.885 8.270 -0.000 0.000 0.463 80 K N 0.259 120.658 120.400 -0.001 0.000 2.137 80 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 80 K C 1.838 178.438 176.600 -0.001 0.000 1.052 80 K CA 1.491 57.777 56.287 -0.001 0.000 0.961 80 K CB 0.101 32.601 32.500 -0.001 0.000 0.741 80 K HN 0.216 8.466 8.250 -0.000 0.000 0.452 81 T N 0.520 115.074 114.554 -0.001 0.000 2.720 81 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 81 T C 1.935 176.634 174.700 -0.001 0.000 1.037 81 T CA 1.126 63.226 62.100 -0.001 0.000 1.144 81 T CB -0.339 68.529 68.868 -0.000 0.000 0.864 81 T HN 0.025 8.265 8.240 -0.000 0.000 0.444 82 I N 2.450 123.019 120.570 -0.001 0.000 2.151 82 I HA -0.181 3.989 4.170 -0.000 0.000 0.243 82 I C 2.701 178.817 176.117 -0.002 0.000 1.080 82 I CA 1.737 63.036 61.300 -0.001 0.000 1.339 82 I CB -1.614 36.385 38.000 -0.001 0.000 1.039 82 I HN 0.512 8.722 8.210 -0.000 0.000 0.409 83 E N 0.736 120.935 120.200 -0.002 0.000 2.233 83 E HA -0.274 4.076 4.350 -0.000 0.000 0.199 83 E C 1.982 178.580 176.600 -0.003 0.000 1.004 83 E CA 1.602 58.001 56.400 -0.002 0.000 0.819 83 E CB 0.148 29.846 29.700 -0.002 0.000 0.738 83 E HN 0.662 9.022 8.360 -0.000 0.000 0.478 84 Q N -0.511 119.287 119.800 -0.002 0.000 2.274 84 Q HA 0.076 4.416 4.340 -0.000 0.000 0.198 84 Q C 2.476 178.474 176.000 -0.003 0.000 0.955 84 Q CA 0.487 56.288 55.803 -0.003 0.000 0.859 84 Q CB 0.140 28.877 28.738 -0.002 0.000 0.956 84 Q HN 0.264 8.534 8.270 -0.000 0.000 0.516 85 L N -0.080 121.142 121.223 -0.003 0.000 2.044 85 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 85 L C 1.830 178.698 176.870 -0.004 0.000 1.075 85 L CA 0.713 55.551 54.840 -0.003 0.000 0.747 85 L CB -0.095 41.963 42.059 -0.002 0.000 0.903 85 L HN 0.254 8.484 8.230 -0.000 0.000 0.435 86 M N 0.178 119.776 119.600 -0.003 0.000 2.866 86 M HA 0.018 4.498 4.480 -0.000 0.000 0.231 86 M C 0.616 176.914 176.300 -0.004 0.000 1.302 86 M CA 0.409 55.707 55.300 -0.004 0.000 1.083 86 M CB -0.593 32.005 32.600 -0.003 0.000 1.499 86 M HN 0.371 8.661 8.290 -0.000 0.000 0.451 87 T N -3.997 110.554 114.554 -0.005 0.000 3.606 87 T HA 0.157 4.507 4.350 -0.000 0.000 0.215 87 T C -0.037 174.659 174.700 -0.006 0.000 0.899 87 T CA -0.494 61.602 62.100 -0.005 0.000 1.057 87 T CB -0.214 68.651 68.868 -0.005 0.000 1.109 87 T HN 0.096 8.336 8.240 -0.000 0.000 0.341 88 L N 4.061 125.280 121.223 -0.006 0.000 2.382 88 L HA 0.349 4.689 4.340 -0.000 0.000 0.259 88 L C 0.121 176.986 176.870 -0.008 0.000 1.291 88 L CA -0.161 54.675 54.840 -0.007 0.000 1.176 88 L CB -1.044 41.012 42.059 -0.006 0.000 1.373 88 L HN 0.292 8.522 8.230 -0.000 0.000 0.426 89 D N 2.365 122.760 120.400 -0.009 0.000 1.695 89 D HA 0.029 4.669 4.640 -0.000 0.000 0.313 89 D C 0.290 176.583 176.300 -0.012 0.000 1.070 89 D CA 0.159 54.153 54.000 -0.011 0.000 0.883 89 D CB 0.198 40.991 40.800 -0.013 0.000 1.314 89 D HN 0.287 8.657 8.370 -0.000 0.000 0.442 90 L N -0.123 121.091 121.223 -0.015 0.000 2.929 90 L HA -0.024 4.316 4.340 -0.000 0.000 0.492 90 L C -2.633 174.225 176.870 -0.020 0.000 1.141 90 L CA -0.217 54.613 54.840 -0.016 0.000 1.064 90 L CB -1.303 40.748 42.059 -0.014 0.000 1.850 90 L HN 0.245 8.475 8.230 -0.000 0.000 0.554 91 P HA 0.424 4.844 4.420 -0.000 0.000 0.308 91 P C 0.589 177.868 177.300 -0.036 0.000 1.457 91 P CA -0.177 62.905 63.100 -0.031 0.000 1.041 91 P CB 1.965 33.645 31.700 -0.032 0.000 1.101 92 T N 1.664 116.195 114.554 -0.038 0.000 2.635 92 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 92 T C 0.900 175.570 174.700 -0.050 0.000 1.040 92 T CA 1.992 64.069 62.100 -0.040 0.000 1.156 92 T CB -0.732 68.113 68.868 -0.039 0.000 0.863 92 T HN 0.680 8.920 8.240 -0.000 0.000 0.430 93 G N 0.599 109.359 108.800 -0.066 0.000 2.919 93 G HA2 0.535 4.495 3.960 -0.000 0.000 0.303 93 G HA3 0.535 4.495 3.960 -0.000 0.000 0.303 93 G C -1.594 173.239 174.900 -0.112 0.000 1.611 93 G CA -0.406 44.639 45.100 -0.093 0.000 0.876 93 G HN 0.407 8.697 8.290 -0.000 0.000 0.481 94 V N 0.968 120.830 119.914 -0.087 0.000 2.668 94 V HA 0.488 4.608 4.120 -0.000 0.000 0.304 94 V C -0.354 175.702 176.094 -0.063 0.000 1.071 94 V CA -0.952 61.301 62.300 -0.079 0.000 0.894 94 V CB 2.030 33.822 31.823 -0.051 0.000 1.008 94 V HN 0.691 8.881 8.190 -0.000 0.000 0.425 95 E N 4.327 124.489 120.200 -0.064 0.000 2.283 95 E HA 0.750 5.100 4.350 -0.000 0.000 0.271 95 E C -0.682 175.903 176.600 -0.024 0.000 1.031 95 E CA -0.491 55.882 56.400 -0.044 0.000 0.868 95 E CB 1.365 31.036 29.700 -0.048 0.000 1.094 95 E HN 0.669 9.029 8.360 -0.000 0.000 0.401 96 I N -1.242 119.318 120.570 -0.016 0.000 3.352 96 I HA 0.604 4.774 4.170 -0.000 0.000 0.316 96 I C -1.297 174.817 176.117 -0.005 0.000 1.214 96 I CA -0.900 60.396 61.300 -0.007 0.000 0.934 96 I CB 1.786 39.781 38.000 -0.008 0.000 1.310 96 I HN 0.454 8.664 8.210 -0.000 0.000 0.475 97 E N 1.548 121.748 120.200 -0.001 0.000 2.292 97 E HA 0.535 4.885 4.350 -0.000 0.000 0.272 97 E C -1.585 175.016 176.600 0.001 0.000 0.881 97 E CA -0.548 55.852 56.400 0.000 0.000 0.754 97 E CB 3.207 32.909 29.700 0.003 0.000 1.201 97 E HN 0.560 8.920 8.360 -0.000 0.000 0.425 98 I N 3.186 123.756 120.570 -0.000 0.000 2.339 98 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 98 I C -0.411 175.706 176.117 0.001 0.000 0.994 98 I CA -0.292 61.008 61.300 -0.000 0.000 1.191 98 I CB 0.398 38.398 38.000 -0.002 0.000 1.343 98 I HN 0.187 8.397 8.210 -0.000 0.000 0.458 99 K N 3.857 124.258 120.400 0.001 0.000 2.349 99 K HA 0.663 4.983 4.320 -0.000 0.000 0.243 99 K C -0.740 175.861 176.600 0.002 0.000 1.058 99 K CA -0.760 55.529 56.287 0.002 0.000 0.871 99 K CB 1.453 33.955 32.500 0.003 0.000 1.337 99 K HN 0.357 8.607 8.250 -0.000 0.000 0.469 100 T N 0.253 114.809 114.554 0.002 0.000 3.504 100 T HA 0.618 4.968 4.350 -0.000 0.000 0.286 100 T C -0.163 174.538 174.700 0.002 0.000 1.530 100 T CA -0.388 61.713 62.100 0.002 0.000 1.652 100 T CB -0.139 68.730 68.868 0.001 0.000 0.895 100 T HN 0.587 8.827 8.240 -0.000 0.000 0.674 101 V N 0.000 119.915 119.914 0.002 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 101 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 101 V HN 0.000 8.190 8.190 -0.000 0.000 0.556