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 3pz8_1_F DATA FIRST_RESID 0 DATA SEQUENCE PHMDTKIIYH MDEEETPDLV KLPVAPERVT LADFKNVLSN RPVHAYKFFF DATA SEQUENCE KSMDQDFGVV KEEIFDDNAK LPCFNGRVVS WLVLA 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 0 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 0 P C 0.000 177.245 177.300 -0.091 0.000 1.155 0 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 0 P CB 0.000 31.688 31.700 -0.019 0.000 0.726 1 H N 0.493 119.555 119.070 -0.012 0.000 2.595 1 H HA 0.671 5.226 4.556 -0.001 0.000 0.346 1 H C -0.122 175.196 175.328 -0.016 0.000 1.181 1 H CA -0.641 55.398 56.048 -0.013 0.000 1.242 1 H CB 0.935 30.689 29.762 -0.013 0.000 1.652 1 H HN 0.204 8.484 8.280 -0.000 0.000 0.548 2 M N 3.072 122.735 119.600 0.105 0.000 2.080 2 M HA 0.228 4.708 4.480 -0.001 0.000 0.350 2 M C -0.936 175.392 176.300 0.046 0.000 1.173 2 M CA -0.616 54.712 55.300 0.047 0.000 1.052 2 M CB 0.163 32.773 32.600 0.016 0.000 1.577 2 M HN 0.776 9.066 8.290 -0.000 0.000 0.455 3 D N 1.896 122.310 120.400 0.023 0.000 2.623 3 D HA 0.512 5.152 4.640 -0.001 0.000 0.241 3 D C -1.347 174.942 176.300 -0.017 0.000 1.241 3 D CA -0.495 53.506 54.000 0.001 0.000 0.788 3 D CB 1.165 41.964 40.800 -0.001 0.000 1.413 3 D HN 0.385 8.755 8.370 -0.000 0.000 0.429 4 T N -0.774 113.759 114.554 -0.035 0.000 2.792 4 T HA 0.431 4.781 4.350 -0.001 0.000 0.280 4 T C 0.072 174.736 174.700 -0.060 0.000 0.990 4 T CA -0.949 61.122 62.100 -0.049 0.000 0.960 4 T CB 1.606 70.433 68.868 -0.068 0.000 0.939 4 T HN 0.286 8.526 8.240 -0.000 0.000 0.439 5 K N 2.999 123.368 120.400 -0.052 0.000 2.336 5 K HA 0.270 4.590 4.320 -0.001 0.000 0.290 5 K C -0.476 176.072 176.600 -0.086 0.000 1.067 5 K CA -0.075 56.176 56.287 -0.060 0.000 0.962 5 K CB 0.052 32.526 32.500 -0.043 0.000 1.008 5 K HN 0.593 8.843 8.250 -0.000 0.000 0.467 6 I N 6.628 127.126 120.570 -0.120 0.000 2.312 6 I HA 0.237 4.406 4.170 -0.001 0.000 0.290 6 I C 0.216 176.265 176.117 -0.114 0.000 1.008 6 I CA -0.765 60.434 61.300 -0.169 0.000 1.226 6 I CB 0.853 38.637 38.000 -0.359 0.000 1.371 6 I HN 0.514 8.724 8.210 -0.000 0.000 0.468 7 I N 7.087 127.572 120.570 -0.141 0.000 2.359 7 I HA 0.527 4.697 4.170 -0.001 0.000 0.294 7 I C -1.229 174.739 176.117 -0.248 0.000 0.987 7 I CA -0.445 60.720 61.300 -0.225 0.000 1.225 7 I CB 1.174 39.004 38.000 -0.283 0.000 1.366 7 I HN 0.534 8.744 8.210 -0.000 0.000 0.466 8 Y N 2.799 122.899 120.300 -0.333 0.000 2.406 8 Y HA 0.610 5.159 4.550 -0.001 0.000 0.340 8 Y C -1.286 174.415 175.900 -0.332 0.000 0.975 8 Y CA -1.138 56.793 58.100 -0.282 0.000 1.056 8 Y CB 0.601 39.102 38.460 0.069 0.000 1.210 8 Y HN 0.571 8.851 8.280 -0.000 0.000 0.448 9 H N 4.147 123.168 119.070 -0.082 0.000 2.562 9 H HA 0.406 4.962 4.556 -0.000 0.000 0.314 9 H C -0.321 175.098 175.328 0.152 0.000 1.079 9 H CA -0.598 55.444 56.048 -0.009 0.000 1.349 9 H CB 0.873 30.652 29.762 0.029 0.000 1.432 9 H HN 0.549 8.829 8.280 -0.000 0.000 0.479 10 M N 2.280 122.005 119.600 0.209 0.000 2.188 10 M HA 0.032 4.512 4.480 -0.001 0.000 0.357 10 M C 1.136 177.563 176.300 0.212 0.000 1.204 10 M CA -0.483 54.937 55.300 0.200 0.000 1.095 10 M CB 1.314 33.990 32.600 0.127 0.000 1.604 10 M HN 0.721 9.011 8.290 -0.000 0.000 0.464 11 D N 2.322 122.863 120.400 0.235 0.000 2.220 11 D HA -0.202 4.438 4.640 -0.001 0.000 0.198 11 D C 1.182 177.567 176.300 0.141 0.000 1.001 11 D CA 1.573 55.691 54.000 0.198 0.000 0.875 11 D CB 0.494 41.419 40.800 0.208 0.000 0.921 11 D HN 0.691 9.061 8.370 -0.000 0.000 0.454 12 E N -0.156 120.123 120.200 0.132 0.000 2.624 12 E HA 0.123 4.473 4.350 -0.001 0.000 0.210 12 E C -0.164 176.483 176.600 0.079 0.000 0.997 12 E CA -0.189 56.269 56.400 0.096 0.000 0.999 12 E CB 0.243 30.000 29.700 0.095 0.000 1.040 12 E HN 0.139 8.499 8.360 -0.000 0.000 0.469 13 E N 0.609 120.860 120.200 0.085 0.000 2.227 13 E HA 0.130 4.480 4.350 -0.001 0.000 0.268 13 E C 0.194 176.826 176.600 0.053 0.000 0.907 13 E CA -0.382 56.053 56.400 0.059 0.000 0.786 13 E CB 1.956 31.683 29.700 0.044 0.000 1.191 13 E HN -0.023 8.337 8.360 -0.000 0.000 0.411 14 E N 1.270 121.489 120.200 0.032 0.000 2.047 14 E HA -0.077 4.273 4.350 -0.001 0.000 0.191 14 E C 0.065 176.680 176.600 0.025 0.000 0.987 14 E CA 1.480 57.896 56.400 0.027 0.000 0.799 14 E CB 0.186 29.894 29.700 0.014 0.000 0.752 14 E HN 0.507 8.867 8.360 -0.000 0.000 0.449 15 T N -1.441 113.115 114.554 0.002 0.000 2.916 15 T HA 0.648 4.998 4.350 -0.001 0.000 0.292 15 T C -2.625 172.032 174.700 -0.073 0.000 1.055 15 T CA -2.112 59.976 62.100 -0.021 0.000 1.009 15 T CB 1.504 70.347 68.868 -0.041 0.000 1.118 15 T HN -0.177 8.063 8.240 -0.000 0.000 0.497 16 P HA 0.428 4.848 4.420 -0.000 0.000 0.274 16 P C -0.882 176.185 177.300 -0.388 0.000 1.256 16 P CA -0.469 62.428 63.100 -0.338 0.000 0.795 16 P CB 0.397 31.821 31.700 -0.460 0.000 1.038 17 D N 0.356 120.373 120.400 -0.639 0.000 2.198 17 D HA 0.403 5.043 4.640 -0.001 0.000 0.247 17 D C -0.888 175.080 176.300 -0.553 0.000 1.010 17 D CA -0.050 53.536 54.000 -0.690 0.000 0.880 17 D CB 1.399 41.477 40.800 -1.203 0.000 1.209 17 D HN 0.081 8.451 8.370 -0.000 0.000 0.451 18 L N 2.634 123.678 121.223 -0.298 0.000 2.372 18 L HA 0.485 4.824 4.340 -0.001 0.000 0.274 18 L C -1.455 175.376 176.870 -0.065 0.000 0.988 18 L CA -0.867 53.874 54.840 -0.165 0.000 0.833 18 L CB 1.366 43.346 42.059 -0.132 0.000 1.236 18 L HN 0.133 8.363 8.230 -0.000 0.000 0.410 19 V N 5.810 125.726 119.914 0.003 0.000 2.680 19 V HA 0.620 4.740 4.120 -0.001 0.000 0.309 19 V C -0.676 175.406 176.094 -0.019 0.000 1.052 19 V CA -0.681 61.635 62.300 0.027 0.000 0.908 19 V CB 2.208 34.101 31.823 0.117 0.000 1.001 19 V HN 0.794 8.984 8.190 -0.000 0.000 0.431 20 K N 6.541 126.926 120.400 -0.025 0.000 2.244 20 K HA 0.585 4.905 4.320 -0.001 0.000 0.260 20 K C -1.302 175.277 176.600 -0.035 0.000 0.951 20 K CA -0.561 55.703 56.287 -0.039 0.000 0.826 20 K CB 2.214 34.690 32.500 -0.039 0.000 1.108 20 K HN 0.522 8.772 8.250 -0.000 0.000 0.433 21 L N 3.773 124.971 121.223 -0.043 0.000 2.317 21 L HA 0.308 4.648 4.340 -0.001 0.000 0.281 21 L C -1.940 174.915 176.870 -0.026 0.000 1.024 21 L CA -2.246 52.572 54.840 -0.035 0.000 0.810 21 L CB 1.880 43.910 42.059 -0.049 0.000 1.240 21 L HN 0.312 8.542 8.230 -0.000 0.000 0.427 22 P HA 0.007 4.427 4.420 -0.000 0.000 0.269 22 P C -0.567 176.736 177.300 0.006 0.000 1.601 22 P CA 0.413 63.513 63.100 -0.001 0.000 0.831 22 P CB -0.105 31.595 31.700 -0.000 0.000 1.688 23 V N -2.091 117.819 119.914 -0.006 0.000 3.049 23 V HA 0.829 4.949 4.120 -0.001 0.000 0.309 23 V C -1.026 175.058 176.094 -0.016 0.000 1.148 23 V CA -1.494 60.800 62.300 -0.010 0.000 0.990 23 V CB 2.148 33.958 31.823 -0.021 0.000 1.039 23 V HN 0.056 8.246 8.190 -0.000 0.000 0.430 24 A N 5.387 128.198 122.820 -0.015 0.000 2.407 24 A HA 0.632 4.951 4.320 -0.001 0.000 0.248 24 A C -1.473 176.093 177.584 -0.031 0.000 1.082 24 A CA -0.740 51.286 52.037 -0.019 0.000 0.785 24 A CB -0.002 18.988 19.000 -0.017 0.000 1.020 24 A HN 0.844 8.994 8.150 -0.000 0.000 0.489 25 P HA -0.200 4.220 4.420 -0.000 0.000 0.217 25 P C 0.811 178.084 177.300 -0.045 0.000 1.151 25 P CA 1.678 64.753 63.100 -0.041 0.000 0.849 25 P CB 0.182 31.863 31.700 -0.031 0.000 0.787 26 E N -1.067 119.111 120.200 -0.036 0.000 2.265 26 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 26 E C 1.082 177.657 176.600 -0.041 0.000 0.996 26 E CA 0.932 57.311 56.400 -0.036 0.000 0.832 26 E CB -0.250 29.434 29.700 -0.028 0.000 0.756 26 E HN 0.280 8.640 8.360 -0.000 0.000 0.491 27 R N 0.111 120.585 120.500 -0.043 0.000 2.668 27 R HA 0.227 4.567 4.340 -0.001 0.000 0.435 27 R C -0.855 175.412 176.300 -0.054 0.000 1.059 27 R CA -0.132 55.941 56.100 -0.045 0.000 1.073 27 R CB 1.066 31.346 30.300 -0.034 0.000 1.401 27 R HN -0.061 8.209 8.270 -0.000 0.000 0.590 28 V N 1.509 121.381 119.914 -0.070 0.000 2.546 28 V HA 0.274 4.394 4.120 -0.001 0.000 0.284 28 V C 0.835 176.866 176.094 -0.104 0.000 1.050 28 V CA -0.369 61.880 62.300 -0.084 0.000 0.981 28 V CB 1.255 33.016 31.823 -0.104 0.000 0.990 28 V HN 0.320 8.510 8.190 -0.000 0.000 0.474 29 T N 1.786 116.287 114.554 -0.089 0.000 2.907 29 T HA 0.466 4.815 4.350 -0.001 0.000 0.292 29 T C 0.533 175.182 174.700 -0.084 0.000 1.043 29 T CA -0.677 61.363 62.100 -0.099 0.000 1.003 29 T CB 1.626 70.451 68.868 -0.071 0.000 1.084 29 T HN 0.382 8.622 8.240 -0.000 0.000 0.483 30 L N 2.193 123.352 121.223 -0.107 0.000 2.351 30 L HA 0.092 4.432 4.340 -0.001 0.000 0.220 30 L C 2.441 179.277 176.870 -0.058 0.000 1.127 30 L CA 2.315 57.111 54.840 -0.075 0.000 0.786 30 L CB -1.134 40.879 42.059 -0.076 0.000 0.914 30 L HN 0.934 9.164 8.230 -0.000 0.000 0.443 31 A N -0.619 122.178 122.820 -0.039 0.000 1.841 31 A HA -0.194 4.126 4.320 -0.001 0.000 0.214 31 A C 1.959 179.532 177.584 -0.018 0.000 1.195 31 A CA 1.638 53.660 52.037 -0.026 0.000 0.611 31 A CB -0.836 18.154 19.000 -0.017 0.000 0.835 31 A HN 0.497 8.647 8.150 -0.000 0.000 0.443 32 D N -0.684 119.712 120.400 -0.008 0.000 2.157 32 D HA -0.199 4.441 4.640 -0.001 0.000 0.191 32 D C 1.621 177.955 176.300 0.058 0.000 1.004 32 D CA 1.531 55.535 54.000 0.008 0.000 0.854 32 D CB -0.564 40.229 40.800 -0.010 0.000 0.936 32 D HN 0.385 8.755 8.370 -0.000 0.000 0.446 33 F N 1.702 121.558 119.950 -0.157 0.000 2.075 33 F HA -0.097 4.429 4.527 -0.001 0.000 0.297 33 F C 2.094 177.742 175.800 -0.253 0.000 1.113 33 F CA 1.220 59.091 58.000 -0.215 0.000 1.218 33 F CB -0.454 38.387 39.000 -0.264 0.000 0.984 33 F HN -0.143 8.157 8.300 -0.000 0.000 0.472 34 K N 0.034 120.292 120.400 -0.237 0.000 2.103 34 K HA -0.219 4.101 4.320 -0.001 0.000 0.207 34 K C 1.838 178.344 176.600 -0.158 0.000 1.048 34 K CA 1.432 57.534 56.287 -0.309 0.000 0.930 34 K CB -0.258 32.128 32.500 -0.190 0.000 0.716 34 K HN 0.191 8.441 8.250 -0.000 0.000 0.444 35 N N 0.686 119.343 118.700 -0.071 0.000 2.007 35 N HA -0.170 4.569 4.740 -0.001 0.000 0.197 35 N C 1.647 177.139 175.510 -0.029 0.000 1.050 35 N CA 1.092 54.121 53.050 -0.036 0.000 0.856 35 N CB -0.659 37.822 38.487 -0.010 0.000 1.050 35 N HN -0.113 8.267 8.380 -0.000 0.000 0.423 36 V N 0.648 120.566 119.914 0.007 0.000 2.764 36 V HA -0.181 3.939 4.120 -0.001 0.000 0.261 36 V C 0.746 176.842 176.094 0.004 0.000 1.108 36 V CA 1.333 63.653 62.300 0.034 0.000 1.129 36 V CB -0.722 31.169 31.823 0.112 0.000 0.701 36 V HN 0.352 8.542 8.190 -0.000 0.000 0.495 37 L N -2.220 118.958 121.223 -0.076 0.000 2.839 37 L HA 0.463 4.803 4.340 -0.001 0.000 0.259 37 L C 1.281 178.094 176.870 -0.095 0.000 1.369 37 L CA 0.251 55.032 54.840 -0.099 0.000 0.845 37 L CB 0.434 42.361 42.059 -0.221 0.000 1.181 37 L HN 0.006 8.236 8.230 -0.000 0.000 0.529 38 S N -0.293 115.374 115.700 -0.054 0.000 2.399 38 S HA -0.196 4.273 4.470 -0.001 0.000 0.231 38 S C 1.720 176.300 174.600 -0.032 0.000 1.022 38 S CA 1.198 59.372 58.200 -0.044 0.000 0.983 38 S CB -0.665 62.520 63.200 -0.025 0.000 0.803 38 S HN 0.798 9.108 8.310 -0.000 0.000 0.480 39 N N 2.367 121.056 118.700 -0.019 0.000 2.519 39 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 39 N C 0.440 175.948 175.510 -0.003 0.000 1.062 39 N CA 0.524 53.571 53.050 -0.005 0.000 0.910 39 N CB -0.420 38.071 38.487 0.008 0.000 0.958 39 N HN 0.467 8.847 8.380 -0.000 0.000 0.445 40 R N -0.047 120.439 120.500 -0.024 0.000 2.758 40 R HA 0.307 4.647 4.340 -0.001 0.000 0.265 40 R C -1.588 174.708 176.300 -0.006 0.000 1.016 40 R CA -1.765 54.330 56.100 -0.010 0.000 1.040 40 R CB 0.293 30.555 30.300 -0.063 0.000 1.152 40 R HN -0.089 8.181 8.270 -0.000 0.000 0.503 41 P HA -0.194 4.226 4.420 -0.000 0.000 0.219 41 P C 0.452 177.713 177.300 -0.066 0.000 1.144 41 P CA 1.115 64.244 63.100 0.048 0.000 0.806 41 P CB -0.148 31.655 31.700 0.172 0.000 0.771 42 V N -3.480 116.419 119.914 -0.025 0.000 0.691 42 V HA -0.345 3.775 4.120 -0.001 0.000 0.092 42 V C 0.759 176.880 176.094 0.047 0.000 0.771 42 V CA 1.045 63.327 62.300 -0.029 0.000 3.097 42 V CB -2.720 28.967 31.823 -0.226 0.000 0.183 42 V HN 0.503 8.693 8.190 -0.000 0.000 0.069 43 H N 1.080 120.244 119.070 0.157 0.000 3.152 43 H HA 0.509 5.065 4.556 -0.000 0.000 0.319 43 H C 0.174 175.513 175.328 0.019 0.000 0.994 43 H CA -0.104 55.976 56.048 0.054 0.000 1.370 43 H CB -0.159 29.631 29.762 0.047 0.000 1.322 43 H HN 1.603 9.883 8.280 -0.000 0.000 0.590 44 A N 4.419 127.295 122.820 0.092 0.000 2.527 44 A HA 0.379 4.699 4.320 -0.001 0.000 0.313 44 A C -1.082 176.360 177.584 -0.237 0.000 1.410 44 A CA -0.395 51.627 52.037 -0.026 0.000 1.060 44 A CB -0.901 18.055 19.000 -0.074 0.000 1.137 44 A HN 0.715 8.865 8.150 -0.000 0.000 0.542 45 Y N 0.797 120.965 120.300 -0.220 0.000 2.477 45 Y HA 0.482 5.032 4.550 -0.000 0.000 0.347 45 Y C 0.266 175.697 175.900 -0.781 0.000 0.981 45 Y CA -0.554 57.290 58.100 -0.427 0.000 1.033 45 Y CB 2.378 40.572 38.460 -0.444 0.000 1.245 45 Y HN 0.592 8.872 8.280 -0.000 0.000 0.455 46 K N 2.488 122.591 120.400 -0.494 0.000 2.164 46 K HA 0.525 4.844 4.320 -0.001 0.000 0.258 46 K C -1.853 174.280 176.600 -0.777 0.000 0.951 46 K CA -0.614 55.297 56.287 -0.627 0.000 0.844 46 K CB 0.891 33.150 32.500 -0.402 0.000 1.099 46 K HN 0.409 8.659 8.250 -0.000 0.000 0.435 47 F N 4.179 123.971 119.950 -0.263 0.000 2.325 47 F HA 0.381 4.908 4.527 -0.000 0.000 0.369 47 F C -0.471 175.193 175.800 -0.226 0.000 1.095 47 F CA -0.629 57.272 58.000 -0.165 0.000 1.082 47 F CB 0.324 39.444 39.000 0.200 0.000 1.289 47 F HN 0.315 8.615 8.300 -0.000 0.000 0.462 48 F N 2.439 122.481 119.950 0.154 0.000 2.403 48 F HA 0.673 5.200 4.527 -0.001 0.000 0.326 48 F C -0.525 175.230 175.800 -0.074 0.000 1.081 48 F CA -0.884 57.255 58.000 0.232 0.000 1.041 48 F CB 1.197 40.353 39.000 0.260 0.000 1.234 48 F HN 0.112 8.412 8.300 -0.000 0.000 0.503 49 F N 0.934 121.253 119.950 0.616 0.000 2.730 49 F HA 0.268 4.794 4.527 -0.001 0.000 0.335 49 F C -0.162 175.900 175.800 0.437 0.000 1.212 49 F CA -1.249 57.014 58.000 0.438 0.000 1.016 49 F CB 1.633 40.794 39.000 0.267 0.000 1.290 49 F HN 0.299 8.599 8.300 -0.000 0.000 0.495 50 K N 2.212 122.974 120.400 0.603 0.000 2.586 50 K HA 0.292 4.612 4.320 -0.001 0.000 0.280 50 K C -0.138 176.707 176.600 0.409 0.000 0.972 50 K CA 0.608 57.180 56.287 0.475 0.000 1.040 50 K CB 0.452 33.110 32.500 0.262 0.000 0.870 50 K HN 0.696 8.946 8.250 -0.000 0.000 0.497 51 S N 3.338 119.281 115.700 0.405 0.000 2.580 51 S HA 0.387 4.857 4.470 -0.001 0.000 0.281 51 S C -1.571 173.285 174.600 0.428 0.000 1.129 51 S CA -1.061 57.392 58.200 0.422 0.000 0.862 51 S CB 0.875 64.259 63.200 0.307 0.000 1.090 51 S HN 0.629 8.939 8.310 -0.000 0.000 0.451 52 M N 3.212 123.023 119.600 0.350 0.000 2.409 52 M HA 0.620 5.100 4.480 -0.001 0.000 0.329 52 M C -1.084 175.323 176.300 0.178 0.000 1.180 52 M CA -0.036 55.420 55.300 0.260 0.000 1.053 52 M CB 1.374 34.022 32.600 0.080 0.000 1.586 52 M HN 0.712 9.002 8.290 -0.000 0.000 0.461 53 D N 2.198 122.706 120.400 0.181 0.000 2.863 53 D HA 0.170 4.810 4.640 -0.001 0.000 0.245 53 D C -0.185 176.202 176.300 0.146 0.000 1.211 53 D CA -0.174 53.933 54.000 0.178 0.000 0.888 53 D CB 1.521 42.469 40.800 0.248 0.000 1.483 53 D HN 0.857 9.227 8.370 -0.000 0.000 0.533 54 Q N 1.920 121.782 119.800 0.103 0.000 2.364 54 Q HA -0.071 4.269 4.340 -0.001 0.000 0.207 54 Q C 0.269 176.278 176.000 0.015 0.000 0.970 54 Q CA 1.288 57.122 55.803 0.051 0.000 0.888 54 Q CB 0.384 29.142 28.738 0.034 0.000 0.951 54 Q HN 0.365 8.635 8.270 -0.000 0.000 0.469 55 D N -0.287 120.128 120.400 0.025 0.000 2.431 55 D HA 0.055 4.694 4.640 -0.001 0.000 0.235 55 D C 0.809 176.894 176.300 -0.359 0.000 0.980 55 D CA 0.596 54.477 54.000 -0.199 0.000 0.912 55 D CB 0.137 40.768 40.800 -0.281 0.000 1.056 55 D HN 0.280 8.650 8.370 -0.000 0.000 0.494 56 F N 0.768 120.746 119.950 0.046 0.000 2.678 56 F HA 0.322 4.849 4.527 -0.001 0.000 0.305 56 F C 1.783 177.619 175.800 0.060 0.000 1.090 56 F CA 0.101 58.129 58.000 0.047 0.000 1.272 56 F CB 0.620 39.647 39.000 0.046 0.000 1.060 56 F HN 0.006 8.306 8.300 -0.000 0.000 0.576 57 G N 0.611 109.532 108.800 0.202 0.000 2.543 57 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.286 57 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.286 57 G C -0.319 174.718 174.900 0.229 0.000 1.153 57 G CA -0.222 44.987 45.100 0.181 0.000 0.968 57 G HN 0.023 8.313 8.290 -0.000 0.000 0.544 58 V N 2.073 122.116 119.914 0.215 0.000 2.427 58 V HA 0.511 4.631 4.120 -0.001 0.000 0.268 58 V C 1.040 177.223 176.094 0.149 0.000 1.046 58 V CA 0.384 62.815 62.300 0.220 0.000 0.970 58 V CB 0.317 32.231 31.823 0.150 0.000 1.001 58 V HN 1.595 9.785 8.190 -0.000 0.000 0.476 59 V N 2.962 122.975 119.914 0.166 0.000 3.141 59 V HA 0.745 4.864 4.120 -0.001 0.000 0.312 59 V C -0.515 175.658 176.094 0.132 0.000 1.157 59 V CA -1.205 61.160 62.300 0.108 0.000 1.041 59 V CB 2.282 34.168 31.823 0.105 0.000 1.071 59 V HN 0.858 9.048 8.190 -0.000 0.000 0.441 60 K N 1.515 121.964 120.400 0.083 0.000 2.423 60 K HA 0.497 4.817 4.320 -0.001 0.000 0.234 60 K C -0.148 176.611 176.600 0.266 0.000 1.051 60 K CA -0.283 56.097 56.287 0.155 0.000 1.021 60 K CB 1.249 33.713 32.500 -0.060 0.000 1.474 60 K HN 0.906 9.156 8.250 -0.000 0.000 0.474 61 E N 2.459 122.865 120.200 0.342 0.000 2.436 61 E HA -0.128 4.222 4.350 -0.001 0.000 0.262 61 E C -0.816 176.110 176.600 0.543 0.000 1.063 61 E CA 0.250 56.872 56.400 0.370 0.000 0.944 61 E CB 0.678 30.566 29.700 0.314 0.000 0.950 61 E HN 0.722 9.082 8.360 -0.000 0.000 0.444 62 E N 3.325 123.802 120.200 0.461 0.000 2.277 62 E HA 0.434 4.783 4.350 -0.001 0.000 0.266 62 E C -1.134 175.643 176.600 0.295 0.000 0.901 62 E CA -0.766 55.882 56.400 0.413 0.000 0.782 62 E CB 0.938 30.819 29.700 0.301 0.000 1.228 62 E HN 0.339 8.699 8.360 -0.000 0.000 0.424 63 I N 3.811 124.555 120.570 0.290 0.000 2.730 63 I HA 0.315 4.485 4.170 -0.001 0.000 0.298 63 I C -0.330 175.900 176.117 0.188 0.000 1.089 63 I CA -0.742 60.600 61.300 0.070 0.000 1.041 63 I CB 1.276 39.298 38.000 0.036 0.000 1.235 63 I HN 0.840 9.050 8.210 -0.000 0.000 0.423 64 F N 0.109 120.142 119.950 0.137 0.000 2.938 64 F HA 0.367 4.894 4.527 -0.001 0.000 0.370 64 F C 0.146 176.006 175.800 0.101 0.000 0.981 64 F CA -0.651 57.419 58.000 0.117 0.000 1.108 64 F CB 0.157 39.193 39.000 0.059 0.000 1.086 64 F HN 0.297 8.597 8.300 -0.000 0.000 0.569 65 D N 1.687 121.943 120.400 -0.240 0.000 2.317 65 D HA 0.197 4.837 4.640 -0.001 0.000 0.234 65 D C 0.414 176.673 176.300 -0.070 0.000 1.112 65 D CA -0.148 53.794 54.000 -0.096 0.000 0.840 65 D CB 1.261 41.940 40.800 -0.201 0.000 1.078 65 D HN 0.043 8.413 8.370 -0.000 0.000 0.486 66 D N 2.124 122.526 120.400 0.003 0.000 2.178 66 D HA -0.129 4.510 4.640 -0.001 0.000 0.202 66 D C 0.845 177.126 176.300 -0.032 0.000 0.974 66 D CA 0.754 54.752 54.000 -0.003 0.000 0.841 66 D CB -0.110 40.708 40.800 0.030 0.000 0.953 66 D HN 0.482 8.852 8.370 -0.000 0.000 0.478 67 N N 0.597 119.278 118.700 -0.032 0.000 2.421 67 N HA 0.135 4.874 4.740 -0.001 0.000 0.201 67 N C -0.150 175.322 175.510 -0.063 0.000 1.198 67 N CA -0.069 52.958 53.050 -0.038 0.000 0.838 67 N CB -0.210 38.264 38.487 -0.022 0.000 1.011 67 N HN 0.014 8.394 8.380 -0.000 0.000 0.463 68 A N 0.521 123.284 122.820 -0.094 0.000 2.328 68 A HA 0.250 4.569 4.320 -0.001 0.000 0.284 68 A C 0.552 178.053 177.584 -0.137 0.000 1.160 68 A CA -0.738 51.223 52.037 -0.127 0.000 0.818 68 A CB 0.649 19.535 19.000 -0.190 0.000 1.087 68 A HN 0.253 8.403 8.150 -0.000 0.000 0.504 69 K N 2.250 122.578 120.400 -0.121 0.000 2.440 69 K HA 0.208 4.528 4.320 -0.001 0.000 0.270 69 K C -0.841 175.641 176.600 -0.197 0.000 0.980 69 K CA 0.210 56.419 56.287 -0.130 0.000 0.953 69 K CB 0.156 32.600 32.500 -0.093 0.000 0.925 69 K HN 0.661 8.911 8.250 -0.000 0.000 0.497 70 L N 4.916 126.001 121.223 -0.229 0.000 2.322 70 L HA 0.421 4.760 4.340 -0.001 0.000 0.279 70 L C -2.122 174.615 176.870 -0.222 0.000 1.036 70 L CA -2.494 52.126 54.840 -0.366 0.000 0.807 70 L CB 1.553 43.336 42.059 -0.461 0.000 1.226 70 L HN 0.615 8.845 8.230 -0.000 0.000 0.433 71 P HA 0.273 4.693 4.420 -0.000 0.000 0.282 71 P C -1.297 176.034 177.300 0.051 0.000 1.249 71 P CA -0.533 62.557 63.100 -0.017 0.000 0.806 71 P CB 0.984 32.729 31.700 0.075 0.000 0.984 72 C N 2.258 121.601 119.300 0.072 0.000 2.455 72 C HA 0.509 4.968 4.460 -0.001 0.000 0.320 72 C C -0.403 174.681 174.990 0.156 0.000 1.226 72 C CA -0.472 58.604 59.018 0.097 0.000 1.569 72 C CB 0.091 27.849 27.740 0.030 0.000 2.200 72 C HN 0.521 8.751 8.230 -0.000 0.000 0.491 73 F N 3.988 123.974 119.950 0.059 0.000 2.361 73 F HA 0.357 4.883 4.527 -0.001 0.000 0.364 73 F C 0.797 176.622 175.800 0.041 0.000 1.120 73 F CA 0.286 58.324 58.000 0.064 0.000 1.102 73 F CB 0.262 39.317 39.000 0.092 0.000 1.183 73 F HN 0.748 9.048 8.300 -0.000 0.000 0.476 74 N N 4.305 122.859 118.700 -0.243 0.000 2.740 74 N HA -0.206 4.534 4.740 -0.001 0.000 0.248 74 N C 0.826 176.329 175.510 -0.012 0.000 1.062 74 N CA 1.358 54.328 53.050 -0.133 0.000 0.704 74 N CB -1.159 37.279 38.487 -0.080 0.000 0.968 74 N HN 1.175 9.555 8.380 -0.000 0.000 0.547 75 G N -2.151 106.644 108.800 -0.009 0.000 2.258 75 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.233 75 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.233 75 G C 0.242 175.152 174.900 0.017 0.000 1.006 75 G CA 0.465 45.566 45.100 0.001 0.000 0.620 75 G HN 0.500 8.790 8.290 -0.000 0.000 0.511 76 R N -0.232 120.299 120.500 0.052 0.000 2.700 76 R HA 0.733 5.072 4.340 -0.001 0.000 0.253 76 R C -0.693 175.642 176.300 0.058 0.000 1.091 76 R CA -0.574 55.551 56.100 0.042 0.000 1.104 76 R CB 1.454 31.785 30.300 0.052 0.000 1.202 76 R HN 0.238 8.508 8.270 -0.000 0.000 0.532 77 V N 1.700 121.624 119.914 0.017 0.000 2.376 77 V HA 0.209 4.328 4.120 -0.001 0.000 0.287 77 V C -0.425 175.669 176.094 0.001 0.000 1.015 77 V CA -0.758 61.564 62.300 0.037 0.000 0.834 77 V CB 1.818 33.626 31.823 -0.026 0.000 1.001 77 V HN 0.400 8.590 8.190 -0.000 0.000 0.428 78 V N 4.349 124.276 119.914 0.022 0.000 2.333 78 V HA 0.517 4.637 4.120 -0.001 0.000 0.274 78 V C 0.388 176.315 176.094 -0.279 0.000 1.028 78 V CA -0.004 62.196 62.300 -0.167 0.000 0.851 78 V CB 1.337 33.042 31.823 -0.196 0.000 1.000 78 V HN 0.840 9.030 8.190 -0.000 0.000 0.456 79 S N 5.143 120.623 115.700 -0.367 0.000 2.664 79 S HA 0.761 5.231 4.470 -0.001 0.000 0.304 79 S C -1.519 172.814 174.600 -0.446 0.000 1.099 79 S CA -0.585 57.354 58.200 -0.436 0.000 1.003 79 S CB 1.589 64.623 63.200 -0.278 0.000 1.092 79 S HN 0.630 8.940 8.310 -0.000 0.000 0.525 80 W N 2.262 123.579 121.300 0.029 0.000 2.839 80 W HA 0.489 5.149 4.660 0.000 0.000 0.334 80 W C -1.796 174.854 176.519 0.219 0.000 1.064 80 W CA -0.717 56.752 57.345 0.206 0.000 1.236 80 W CB 1.804 31.400 29.460 0.227 0.000 1.405 80 W HN 0.402 8.582 8.180 -0.000 0.000 0.478 81 L N 4.149 125.632 121.223 0.433 0.000 2.324 81 L HA 0.368 4.707 4.340 -0.001 0.000 0.274 81 L C 0.078 177.185 176.870 0.396 0.000 1.012 81 L CA -0.652 54.357 54.840 0.281 0.000 0.859 81 L CB 1.017 43.094 42.059 0.030 0.000 1.224 81 L HN 0.142 8.372 8.230 -0.000 0.000 0.429 82 V N 2.439 122.577 119.914 0.372 0.000 2.417 82 V HA 0.563 4.683 4.120 -0.001 0.000 0.291 82 V C 0.024 176.190 176.094 0.120 0.000 1.024 82 V CA -1.020 61.456 62.300 0.295 0.000 0.861 82 V CB 1.714 33.707 31.823 0.282 0.000 0.985 82 V HN 0.459 8.649 8.190 -0.000 0.000 0.436 83 L N 2.714 123.880 121.223 -0.094 0.000 2.361 83 L HA 0.747 5.087 4.340 -0.001 0.000 0.278 83 L C 0.701 177.436 176.870 -0.224 0.000 1.113 83 L CA 0.306 54.868 54.840 -0.464 0.000 0.849 83 L CB -0.287 41.397 42.059 -0.625 0.000 1.155 83 L HN 0.932 9.162 8.230 -0.000 0.000 0.452 84 A N 0.000 122.691 122.820 -0.214 0.000 2.254 84 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 84 A CA 0.000 51.964 52.037 -0.121 0.000 0.836 84 A CB 0.000 18.935 19.000 -0.108 0.000 0.831 84 A HN 0.000 8.150 8.150 -0.000 0.000 0.486