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 2jox_1_A DATA FIRST_RESID 2 DATA SEQUENCE CGDCVEKEYP NRGNTCLENG SFLLNFTGCA VCSKRDFMLI TNKSLKEEDG DATA SEQUENCE EEIVTYDHLC KNCHHVIARH EYTFSIMDEF QEYTMLCLLC GKAEDTISIL DATA SEQUENCE PDDPRQ 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 2 C HA 0.000 4.636 4.460 0.293 0.000 0.325 2 C C 0.000 175.079 174.990 0.148 0.000 1.270 2 C CA 0.000 59.191 59.018 0.289 0.000 1.963 2 C CB 0.000 27.867 27.740 0.211 0.000 2.134 3 G N 3.044 111.916 108.800 0.120 0.000 2.507 3 G HA2 -0.516 3.484 3.960 0.066 0.000 0.240 3 G HA3 -0.516 3.491 3.960 0.079 0.000 0.240 3 G C 0.268 175.206 174.900 0.065 0.000 1.119 3 G CA 1.841 46.989 45.100 0.081 0.000 0.664 3 G HN 0.553 8.920 8.290 0.129 0.000 0.516 4 D N 1.291 121.729 120.400 0.062 0.000 2.310 4 D HA -0.162 4.486 4.640 0.013 0.000 0.212 4 D C 0.839 177.148 176.300 0.015 0.000 0.965 4 D CA 2.160 56.177 54.000 0.027 0.000 0.879 4 D CB 0.021 40.830 40.800 0.015 0.000 0.921 4 D HN -0.187 8.102 8.370 0.079 0.129 0.510 5 C N -5.022 114.326 119.300 0.079 0.000 2.419 5 C HA -0.085 4.601 4.460 0.001 -0.226 0.281 5 C C 0.270 175.310 174.990 0.083 0.000 1.336 5 C CA 1.314 60.405 59.018 0.122 0.000 1.770 5 C CB -0.763 27.189 27.740 0.352 0.000 1.929 5 C HN 0.110 8.445 8.230 0.122 -0.032 0.509 6 V N -4.453 115.497 119.914 0.060 0.000 2.581 6 V HA 0.559 4.865 4.120 0.045 -0.159 0.303 6 V C -0.402 175.681 176.094 -0.018 0.000 1.041 6 V CA -2.924 59.394 62.300 0.029 0.000 0.907 6 V CB 2.243 34.078 31.823 0.020 0.000 0.994 6 V HN -0.755 7.322 8.190 0.056 0.147 0.442 7 E N 6.611 126.783 120.200 -0.047 0.000 2.072 7 E HA -0.250 4.070 4.350 -0.050 0.000 0.191 7 E C 0.061 176.654 176.600 -0.012 0.000 0.985 7 E CA 2.326 58.698 56.400 -0.047 0.000 0.801 7 E CB 0.609 30.265 29.700 -0.073 0.000 0.750 7 E HN 0.543 8.845 8.360 -0.065 0.019 0.452 8 K N -1.651 118.753 120.400 0.005 0.000 2.422 8 K HA 0.185 4.529 4.320 0.040 0.000 0.251 8 K C -1.725 174.908 176.600 0.056 0.000 0.933 8 K CA -1.415 54.896 56.287 0.039 0.000 0.798 8 K CB 2.604 35.137 32.500 0.055 0.000 1.238 8 K HN -0.293 8.295 8.250 -0.007 -0.342 0.428 9 E N 2.197 122.453 120.200 0.093 0.000 2.223 9 E HA -0.097 4.415 4.350 0.055 -0.129 0.282 9 E C -0.126 176.632 176.600 0.263 0.000 1.046 9 E CA -0.146 56.347 56.400 0.156 0.000 0.857 9 E CB 0.019 29.858 29.700 0.233 0.000 1.055 9 E HN 0.224 8.639 8.360 0.092 0.000 0.409 10 Y N -1.382 118.942 120.300 0.040 0.000 2.988 10 Y HA -0.333 4.453 4.550 0.029 -0.219 0.193 10 Y C -1.491 174.437 175.900 0.046 0.000 1.388 10 Y CA -0.357 57.762 58.100 0.031 0.000 0.904 10 Y CB -2.242 36.223 38.460 0.009 0.000 1.297 10 Y HN -0.132 7.891 8.280 -0.248 0.109 0.432 11 P HA -0.015 4.485 4.420 0.134 0.000 0.269 11 P C -0.885 176.488 177.300 0.120 0.000 1.209 11 P CA -0.400 62.791 63.100 0.152 0.000 0.776 11 P CB 0.774 32.603 31.700 0.214 0.000 0.876 12 N N 2.673 121.430 118.700 0.094 0.000 2.530 12 N HA 0.004 5.022 4.740 0.055 -0.245 0.273 12 N C 0.553 176.085 175.510 0.037 0.000 1.173 12 N CA 0.668 53.754 53.050 0.060 0.000 0.967 12 N CB 0.762 39.279 38.487 0.051 0.000 1.109 12 N HN 0.104 8.541 8.380 0.094 0.000 0.453 13 R N 2.801 123.297 120.500 -0.005 0.000 2.652 13 R HA 0.274 4.582 4.340 -0.053 0.000 0.372 13 R C 0.455 176.733 176.300 -0.036 0.000 1.104 13 R CA -2.110 53.955 56.100 -0.058 0.000 1.072 13 R CB 0.460 30.671 30.300 -0.148 0.000 1.367 13 R HN 0.419 8.690 8.270 0.002 0.000 0.577 14 G N -0.524 108.272 108.800 -0.006 0.000 2.200 14 G HA2 -0.427 3.538 3.960 0.008 0.000 0.267 14 G HA3 -0.427 3.531 3.960 -0.004 0.000 0.267 14 G C -0.712 174.185 174.900 -0.004 0.000 0.993 14 G CA 1.386 46.485 45.100 -0.001 0.000 0.701 14 G HN 0.366 8.585 8.290 0.008 0.075 0.524 15 N N -8.803 109.895 118.700 -0.003 0.000 2.941 15 N HA -0.246 4.511 4.740 0.028 0.000 0.166 15 N C -1.046 174.462 175.510 -0.003 0.000 1.104 15 N CA 0.554 53.609 53.050 0.008 0.000 1.235 15 N CB -1.783 36.708 38.487 0.008 0.000 0.994 15 N HN -0.005 8.284 8.380 -0.004 0.089 0.575 16 T N 5.380 119.913 114.554 -0.035 0.000 2.784 16 T HA -0.085 4.219 4.350 -0.077 0.000 0.291 16 T C -0.505 174.179 174.700 -0.026 0.000 0.942 16 T CA 3.286 65.349 62.100 -0.062 0.000 1.161 16 T CB -0.114 68.690 68.868 -0.107 0.000 0.885 16 T HN -0.238 7.863 8.240 -0.044 0.113 0.534 17 C N 7.490 126.791 119.300 0.001 0.000 2.321 17 C HA 0.033 4.560 4.460 0.112 0.000 0.323 17 C C -1.348 173.570 174.990 -0.121 0.000 1.191 17 C CA -0.746 58.331 59.018 0.099 0.000 1.455 17 C CB 0.878 28.839 27.740 0.367 0.000 2.083 17 C HN 0.380 8.583 8.230 -0.045 0.000 0.442 18 L N 5.371 126.494 121.223 -0.166 0.000 2.354 18 L HA 0.261 4.320 4.340 -0.467 0.000 0.269 18 L C 0.074 176.768 176.870 -0.293 0.000 1.005 18 L CA -1.327 53.332 54.840 -0.302 0.000 0.819 18 L CB 3.744 45.738 42.059 -0.108 0.000 1.311 18 L HN -0.185 8.049 8.230 0.007 0.000 0.423 19 E N 0.835 120.797 120.200 -0.396 0.000 2.481 19 E HA -0.086 4.356 4.350 0.154 0.000 0.198 19 E C -1.406 175.160 176.600 -0.055 0.000 1.027 19 E CA -0.043 56.300 56.400 -0.094 0.000 0.900 19 E CB 0.729 30.393 29.700 -0.060 0.000 0.993 19 E HN 0.448 8.549 8.360 -0.432 0.000 0.482 20 N N -1.051 117.585 118.700 -0.106 0.000 2.416 20 N HA 0.085 4.666 4.740 -0.265 0.000 0.276 20 N C -0.466 175.015 175.510 -0.047 0.000 1.261 20 N CA -0.095 52.871 53.050 -0.141 0.000 0.790 20 N CB 2.857 41.263 38.487 -0.135 0.000 1.554 20 N HN -0.416 7.833 8.380 -0.110 0.066 0.481 21 G N -0.543 108.233 108.800 -0.039 0.000 2.685 21 G HA2 -0.228 3.745 3.960 0.022 0.000 0.387 21 G HA3 -0.228 3.766 3.960 0.057 0.000 0.387 21 G C -2.353 172.667 174.900 0.200 0.000 1.324 21 G CA -0.548 44.583 45.100 0.052 0.000 0.878 21 G HN -0.067 8.148 8.290 -0.124 0.000 0.527 22 S N -0.586 115.235 115.700 0.200 0.000 2.668 22 S HA 0.332 4.992 4.470 0.316 0.000 0.277 22 S C -1.368 173.351 174.600 0.197 0.000 1.170 22 S CA 0.025 58.350 58.200 0.208 0.000 0.994 22 S CB 2.296 65.554 63.200 0.097 0.000 1.051 22 S HN -0.099 8.295 8.310 0.139 0.000 0.484 23 F N 7.628 127.581 119.950 0.004 0.000 2.685 23 F HA 0.129 4.680 4.527 0.040 0.000 0.349 23 F C -0.289 175.541 175.800 0.051 0.000 1.294 23 F CA -3.040 54.975 58.000 0.025 0.000 1.201 23 F CB -0.783 38.230 39.000 0.023 0.000 1.615 23 F HN 0.266 8.724 8.300 0.264 0.000 0.674 24 L N 4.218 125.513 121.223 0.120 0.000 2.189 24 L HA -0.417 4.024 4.340 0.168 0.000 0.214 24 L C 1.369 178.181 176.870 -0.097 0.000 1.097 24 L CA 2.637 57.520 54.840 0.070 0.000 0.764 24 L CB -0.628 41.494 42.059 0.106 0.000 0.900 24 L HN -0.288 8.020 8.230 0.198 0.040 0.436 25 L N -5.598 115.424 121.223 -0.334 0.000 2.291 25 L HA -0.254 3.947 4.340 -0.233 0.000 0.214 25 L C 1.021 177.509 176.870 -0.636 0.000 1.120 25 L CA 1.567 56.131 54.840 -0.461 0.000 0.799 25 L CB -0.436 41.389 42.059 -0.391 0.000 0.925 25 L HN -0.236 7.794 8.230 -0.278 0.033 0.446 26 N N -2.132 116.043 118.700 -0.875 0.000 2.454 26 N HA -0.014 4.504 4.740 -0.370 0.000 0.177 26 N C -0.486 174.927 175.510 -0.162 0.000 1.049 26 N CA 0.687 53.443 53.050 -0.490 0.000 0.887 26 N CB 2.091 40.303 38.487 -0.458 0.000 1.095 26 N HN -0.396 7.202 8.380 -1.044 0.156 0.446 27 F N 2.833 122.628 119.950 -0.259 0.000 2.506 27 F HA 0.243 4.866 4.527 -0.126 -0.172 0.369 27 F C 0.073 175.803 175.800 -0.117 0.000 1.114 27 F CA -0.954 56.958 58.000 -0.147 0.000 1.121 27 F CB -0.071 38.864 39.000 -0.108 0.000 1.104 27 F HN -0.113 8.150 8.300 -0.061 0.000 0.564 28 T N 6.880 121.163 114.554 -0.452 0.000 3.129 28 T HA 0.107 4.260 4.350 -0.328 0.000 0.251 28 T C 0.267 174.567 174.700 -0.666 0.000 1.117 28 T CA -0.738 61.100 62.100 -0.437 0.000 1.034 28 T CB 0.343 69.059 68.868 -0.253 0.000 0.968 28 T HN 0.378 8.424 8.240 -0.323 0.000 0.526 29 G N 0.415 108.342 108.800 -1.455 0.000 2.712 29 G HA2 -0.329 2.569 3.960 -1.907 0.000 0.686 29 G HA3 -0.329 3.235 3.960 -0.661 0.000 0.686 29 G C -0.672 173.814 174.900 -0.690 0.000 1.181 29 G CA -0.612 43.722 45.100 -1.276 0.000 0.762 29 G HN -0.927 5.843 8.290 -2.394 0.083 0.641 30 C N 1.355 120.533 119.300 -0.203 0.000 2.837 30 C HA -0.030 4.577 4.460 0.245 0.000 0.381 30 C C 0.800 175.781 174.990 -0.015 0.000 1.298 30 C CA 1.109 60.185 59.018 0.096 0.000 2.083 30 C CB 0.539 28.405 27.740 0.210 0.000 2.664 30 C HN 0.365 8.479 8.230 -0.050 0.086 0.736 31 A N 3.535 126.368 122.820 0.022 0.000 2.427 31 A HA 0.282 4.572 4.320 -0.051 0.000 0.225 31 A C 0.706 178.245 177.584 -0.075 0.000 1.257 31 A CA 1.396 53.414 52.037 -0.032 0.000 0.985 31 A CB 0.797 19.788 19.000 -0.015 0.000 1.136 31 A HN 0.455 8.665 8.150 0.101 0.000 0.538 32 V N -0.367 119.461 119.914 -0.144 0.000 2.453 32 V HA -0.210 3.805 4.120 -0.175 0.000 0.247 32 V C 0.758 176.786 176.094 -0.109 0.000 1.048 32 V CA 3.065 65.241 62.300 -0.207 0.000 1.049 32 V CB 0.355 31.905 31.823 -0.455 0.000 0.672 32 V HN 0.058 8.175 8.190 -0.121 0.000 0.457 33 C N -6.303 112.954 119.300 -0.072 0.000 3.931 33 C HA 0.253 4.679 4.460 -0.056 0.000 0.378 33 C C 0.252 175.200 174.990 -0.069 0.000 1.554 33 C CA -2.161 56.823 59.018 -0.057 0.000 1.926 33 C CB 1.784 29.501 27.740 -0.038 0.000 2.837 33 C HN -0.547 7.650 8.230 -0.056 0.000 0.701 34 S N -1.264 114.394 115.700 -0.070 0.000 3.244 34 S HA -0.350 4.296 4.470 -0.102 -0.238 0.279 34 S C -0.965 173.555 174.600 -0.135 0.000 1.293 34 S CA 0.671 58.812 58.200 -0.099 0.000 0.990 34 S CB -0.590 62.555 63.200 -0.093 0.000 1.202 34 S HN 0.089 8.368 8.310 -0.051 0.000 0.666 35 K N 0.176 120.499 120.400 -0.129 0.000 2.174 35 K HA 0.108 4.258 4.320 -0.283 0.000 0.275 35 K C -1.413 175.131 176.600 -0.092 0.000 1.015 35 K CA -0.165 55.995 56.287 -0.211 0.000 0.933 35 K CB 1.223 33.515 32.500 -0.347 0.000 1.025 35 K HN -0.817 7.391 8.250 -0.071 0.000 0.463 36 R N 2.317 122.760 120.500 -0.094 0.000 2.873 36 R HA 0.060 4.449 4.340 0.083 0.000 0.264 36 R C -0.971 175.525 176.300 0.327 0.000 1.026 36 R CA -0.705 55.430 56.100 0.057 0.000 1.002 36 R CB 2.159 32.389 30.300 -0.117 0.000 1.174 36 R HN 0.168 8.321 8.270 -0.196 0.000 0.488 37 D N -4.215 116.464 120.400 0.465 0.000 2.882 37 D HA -0.333 4.509 4.640 0.336 0.000 0.229 37 D C -1.889 174.684 176.300 0.455 0.000 1.167 37 D CA 1.387 55.623 54.000 0.394 0.000 0.759 37 D CB -1.626 39.329 40.800 0.259 0.000 1.088 37 D HN 0.298 8.996 8.370 0.547 0.000 0.425 38 F N -0.552 119.491 119.950 0.155 0.000 2.434 38 F HA 0.228 4.772 4.527 0.029 0.000 0.367 38 F C -1.358 174.418 175.800 -0.040 0.000 1.093 38 F CA -1.500 56.536 58.000 0.060 0.000 1.085 38 F CB 1.000 40.045 39.000 0.075 0.000 1.322 38 F HN -0.387 8.263 8.300 0.670 0.052 0.452 39 M N 0.310 119.901 119.600 -0.015 0.000 2.534 39 M HA 0.683 5.394 4.480 -0.054 -0.263 0.280 39 M C -2.398 173.877 176.300 -0.041 0.000 1.217 39 M CA -1.019 54.238 55.300 -0.072 0.000 0.893 39 M CB 4.144 36.629 32.600 -0.191 0.000 1.730 39 M HN 0.064 8.315 8.290 -0.064 0.000 0.483 40 L N -0.661 120.562 121.223 -0.000 0.000 2.283 40 L HA 0.649 4.983 4.340 -0.009 0.000 0.259 40 L C -1.826 175.058 176.870 0.024 0.000 1.027 40 L CA -1.229 53.622 54.840 0.019 0.000 0.828 40 L CB 4.455 46.560 42.059 0.077 0.000 1.380 40 L HN 0.902 9.032 8.230 0.008 0.104 0.425 41 I N -0.640 119.913 120.570 -0.029 0.000 2.498 41 I HA 0.706 5.044 4.170 -0.035 -0.189 0.290 41 I C -0.277 175.796 176.117 -0.074 0.000 1.032 41 I CA -1.265 59.984 61.300 -0.086 0.000 1.073 41 I CB 3.734 41.578 38.000 -0.259 0.000 1.251 41 I HN 0.162 8.347 8.210 -0.042 0.000 0.426 42 T N 6.229 120.761 114.554 -0.035 0.000 2.787 42 T HA 0.351 4.672 4.350 -0.049 0.000 0.297 42 T C -1.487 173.216 174.700 0.005 0.000 1.221 42 T CA -1.618 60.470 62.100 -0.021 0.000 1.006 42 T CB 1.699 70.570 68.868 0.006 0.000 1.328 42 T HN 0.013 8.251 8.240 -0.003 0.000 0.509 43 N N -0.583 118.120 118.700 0.005 0.000 2.732 43 N HA -0.415 4.333 4.740 0.013 0.000 0.250 43 N C -1.224 174.308 175.510 0.037 0.000 1.097 43 N CA 0.866 53.930 53.050 0.023 0.000 0.812 43 N CB -0.448 38.061 38.487 0.037 0.000 1.148 43 N HN 0.369 8.745 8.380 -0.007 0.000 0.572 44 K N 0.207 120.615 120.400 0.013 0.000 2.405 44 K HA -0.166 4.386 4.320 0.112 -0.164 0.276 44 K C -0.441 176.179 176.600 0.033 0.000 1.099 44 K CA 0.999 57.297 56.287 0.019 0.000 1.120 44 K CB 0.182 32.611 32.500 -0.118 0.000 0.877 44 K HN -0.231 7.927 8.250 -0.025 0.077 0.472 45 S N 7.200 122.946 115.700 0.076 0.000 2.638 45 S HA 0.380 4.875 4.470 0.041 0.000 0.298 45 S C -2.194 172.454 174.600 0.080 0.000 1.111 45 S CA -0.352 57.886 58.200 0.064 0.000 1.027 45 S CB 1.796 65.033 63.200 0.062 0.000 1.064 45 S HN 0.511 8.894 8.310 0.122 0.000 0.525 46 L N 1.676 122.935 121.223 0.059 0.000 2.455 46 L HA 0.867 5.456 4.340 0.085 -0.198 0.264 46 L C -1.856 175.041 176.870 0.045 0.000 0.968 46 L CA -0.790 54.088 54.840 0.064 0.000 0.827 46 L CB 3.655 45.749 42.059 0.058 0.000 1.317 46 L HN 0.109 8.365 8.230 0.044 0.000 0.407 47 K N 4.659 125.085 120.400 0.043 0.000 2.426 47 K HA 0.376 4.710 4.320 0.023 0.000 0.251 47 K C -2.383 174.231 176.600 0.023 0.000 0.941 47 K CA -1.197 55.106 56.287 0.026 0.000 0.808 47 K CB 4.367 36.877 32.500 0.018 0.000 1.265 47 K HN 0.931 9.105 8.250 0.053 0.108 0.432 48 E N 3.859 124.068 120.200 0.015 0.000 2.265 48 E HA 0.683 5.253 4.350 0.013 -0.212 0.262 48 E C -1.227 175.372 176.600 -0.001 0.000 0.889 48 E CA -0.799 55.608 56.400 0.012 0.000 0.789 48 E CB 2.784 32.498 29.700 0.023 0.000 1.221 48 E HN 0.240 8.607 8.360 0.012 0.000 0.414 49 E N 4.955 125.146 120.200 -0.016 0.000 2.165 49 E HA 0.266 4.605 4.350 -0.017 0.000 0.266 49 E C -0.418 176.161 176.600 -0.035 0.000 0.889 49 E CA -1.035 55.350 56.400 -0.025 0.000 0.756 49 E CB 2.033 31.714 29.700 -0.031 0.000 1.131 49 E HN 0.275 8.622 8.360 -0.022 0.000 0.411 50 D N 4.702 125.085 120.400 -0.028 0.000 2.931 50 D HA -0.319 4.306 4.640 -0.025 0.000 0.228 50 D C 0.124 176.399 176.300 -0.041 0.000 1.180 50 D CA 1.109 55.089 54.000 -0.034 0.000 0.784 50 D CB -0.282 40.494 40.800 -0.040 0.000 1.093 50 D HN 0.719 9.076 8.370 -0.021 0.000 0.421 51 G N -5.064 103.717 108.800 -0.032 0.000 2.316 51 G HA2 -0.377 3.589 3.960 0.009 0.000 0.203 51 G HA3 -0.377 3.555 3.960 -0.047 0.000 0.203 51 G C -1.062 173.807 174.900 -0.052 0.000 0.999 51 G CA -0.423 44.660 45.100 -0.028 0.000 0.649 51 G HN -0.284 7.927 8.290 -0.021 0.066 0.489 52 E N 4.156 124.297 120.200 -0.099 0.000 2.338 52 E HA -0.044 4.302 4.350 -0.275 -0.161 0.272 52 E C -1.192 175.390 176.600 -0.030 0.000 1.029 52 E CA 0.147 56.460 56.400 -0.145 0.000 0.872 52 E CB 1.429 31.034 29.700 -0.159 0.000 1.015 52 E HN -0.058 8.092 8.360 -0.084 0.159 0.417 53 E N 5.830 126.052 120.200 0.037 0.000 2.176 53 E HA 0.728 5.266 4.350 0.053 -0.156 0.267 53 E C -1.110 175.483 176.600 -0.011 0.000 0.893 53 E CA -1.366 55.082 56.400 0.080 0.000 0.761 53 E CB 3.135 32.953 29.700 0.196 0.000 1.133 53 E HN 0.811 9.071 8.360 0.015 0.109 0.409 54 I N 4.091 124.659 120.570 -0.004 0.000 2.509 54 I HA 0.503 4.744 4.170 -0.110 -0.137 0.293 54 I C -1.607 174.553 176.117 0.070 0.000 1.020 54 I CA -1.053 60.234 61.300 -0.021 0.000 1.088 54 I CB 3.516 41.506 38.000 -0.017 0.000 1.267 54 I HN 1.163 9.280 8.210 0.024 0.108 0.430 55 V N 6.841 126.840 119.914 0.141 0.000 2.482 55 V HA 0.635 5.048 4.120 0.191 -0.178 0.295 55 V C -1.245 175.013 176.094 0.273 0.000 1.026 55 V CA -1.467 60.984 62.300 0.251 0.000 0.856 55 V CB 2.169 34.236 31.823 0.407 0.000 1.001 55 V HN 1.197 9.341 8.190 0.096 0.104 0.424 56 T N 5.116 119.805 114.554 0.225 0.000 2.841 56 T HA 0.923 5.531 4.350 0.165 -0.159 0.283 56 T C -0.910 173.946 174.700 0.259 0.000 1.000 56 T CA -2.549 59.663 62.100 0.187 0.000 0.977 56 T CB 2.553 71.486 68.868 0.108 0.000 0.979 56 T HN 0.557 8.910 8.240 0.189 0.000 0.446 57 Y N 1.489 121.819 120.300 0.050 0.000 2.900 57 Y HA 0.381 4.919 4.550 -0.019 0.000 0.318 57 Y C -3.200 172.682 175.900 -0.030 0.000 1.457 57 Y CA -1.428 56.655 58.100 -0.028 0.000 1.082 57 Y CB 1.564 39.953 38.460 -0.119 0.000 1.419 57 Y HN 0.863 9.124 8.280 -0.032 0.000 0.459 58 D N -2.531 117.980 120.400 0.185 0.000 2.596 58 D HA 0.572 5.359 4.640 0.046 -0.120 0.234 58 D C -1.420 174.916 176.300 0.059 0.000 1.181 58 D CA -0.632 53.414 54.000 0.077 0.000 0.856 58 D CB 4.537 45.385 40.800 0.079 0.000 1.498 58 D HN -0.267 8.276 8.370 0.288 0.000 0.446 59 H N -0.744 118.371 119.070 0.074 0.000 2.492 59 H HA 0.746 5.501 4.556 0.056 -0.166 0.345 59 H C -0.644 174.656 175.328 -0.047 0.000 1.136 59 H CA -1.304 54.755 56.048 0.018 0.000 1.202 59 H CB 2.779 32.517 29.762 -0.040 0.000 1.524 59 H HN 0.671 9.089 8.280 0.231 0.000 0.506 60 L N 1.048 122.321 121.223 0.084 0.000 2.410 60 L HA 0.406 4.956 4.340 0.002 -0.208 0.270 60 L C -1.014 175.860 176.870 0.007 0.000 0.983 60 L CA -0.941 53.928 54.840 0.048 0.000 0.822 60 L CB 3.897 46.036 42.059 0.133 0.000 1.285 60 L HN 0.818 9.007 8.230 0.098 0.100 0.409 61 C N 5.252 124.554 119.300 0.003 0.000 2.592 61 C HA 0.014 4.677 4.460 0.037 -0.181 0.408 61 C C 1.398 176.271 174.990 -0.196 0.000 1.436 61 C CA 0.485 59.510 59.018 0.012 0.000 1.595 61 C CB -1.051 26.783 27.740 0.157 0.000 2.487 61 C HN 0.499 8.749 8.230 0.033 0.000 0.610 62 K N 10.452 130.803 120.400 -0.082 0.000 2.442 62 K HA -0.261 3.852 4.320 -0.345 0.000 0.198 62 K C -0.037 176.472 176.600 -0.152 0.000 1.044 62 K CA 2.171 58.348 56.287 -0.184 0.000 0.948 62 K CB -0.221 32.187 32.500 -0.152 0.000 0.762 62 K HN 0.148 8.367 8.250 0.071 0.073 0.472 63 N N -2.692 116.026 118.700 0.031 0.000 2.418 63 N HA 0.040 4.888 4.740 0.181 0.000 0.199 63 N C 0.880 176.376 175.510 -0.022 0.000 1.044 63 N CA 2.217 55.317 53.050 0.084 0.000 0.943 63 N CB 1.486 40.021 38.487 0.080 0.000 1.154 63 N HN -0.293 8.052 8.380 0.066 0.074 0.467 64 C N -3.282 116.009 119.300 -0.015 0.000 2.799 64 C HA 0.291 4.813 4.460 0.103 0.000 0.267 64 C C 0.259 175.336 174.990 0.145 0.000 1.257 64 C CA -1.040 58.019 59.018 0.068 0.000 1.702 64 C CB -0.534 27.240 27.740 0.056 0.000 1.934 64 C HN -0.395 7.841 8.230 0.010 0.000 0.594 65 H N -2.678 116.483 119.070 0.152 0.000 2.884 65 H HA -0.471 4.286 4.556 0.118 -0.130 0.289 65 H C -1.083 174.340 175.328 0.160 0.000 1.142 65 H CA 1.466 57.591 56.048 0.129 0.000 1.158 65 H CB -3.067 26.747 29.762 0.088 0.000 1.325 65 H HN -0.134 7.804 8.280 -0.342 0.137 0.366 66 H N -1.037 118.098 119.070 0.108 0.000 2.790 66 H HA -0.043 4.570 4.556 0.094 0.000 0.358 66 H C -0.091 175.292 175.328 0.091 0.000 1.103 66 H CA -0.065 56.038 56.048 0.092 0.000 1.426 66 H CB 0.759 30.565 29.762 0.073 0.000 1.424 66 H HN -0.727 7.671 8.280 0.307 0.066 0.599 67 V N 5.568 125.378 119.914 -0.173 0.000 2.381 67 V HA -0.180 4.036 4.120 -0.130 -0.174 0.257 67 V C -0.008 175.722 176.094 -0.607 0.000 1.057 67 V CA 1.123 63.273 62.300 -0.249 0.000 1.013 67 V CB -0.976 30.812 31.823 -0.058 0.000 1.069 67 V HN 0.253 8.465 8.190 0.036 0.000 0.484 68 I N 5.525 125.817 120.570 -0.463 0.000 2.179 68 I HA -0.358 3.548 4.170 -0.439 0.000 0.242 68 I C -0.647 175.378 176.117 -0.153 0.000 1.088 68 I CA 3.071 64.175 61.300 -0.326 0.000 1.357 68 I CB 0.676 38.555 38.000 -0.201 0.000 1.051 68 I HN 0.172 8.139 8.210 -0.259 0.088 0.409 69 A N -6.166 116.616 122.820 -0.064 0.000 2.586 69 A HA 0.236 4.541 4.320 -0.024 0.000 0.290 69 A C -2.677 174.977 177.584 0.118 0.000 1.086 69 A CA -0.466 51.571 52.037 0.001 0.000 0.665 69 A CB 2.099 21.047 19.000 -0.085 0.000 1.279 69 A HN -0.857 7.284 8.150 -0.015 0.000 0.423 70 R N -1.304 119.239 120.500 0.071 0.000 2.637 70 R HA 0.515 5.002 4.340 0.060 -0.112 0.291 70 R C -1.358 174.946 176.300 0.008 0.000 0.963 70 R CA -1.061 55.073 56.100 0.057 0.000 0.901 70 R CB 2.847 33.182 30.300 0.059 0.000 1.160 70 R HN 0.280 8.553 8.270 0.005 0.000 0.457 71 H N 2.745 121.675 119.070 -0.235 0.000 2.538 71 H HA 0.396 4.831 4.556 -0.203 0.000 0.353 71 H C -2.060 173.086 175.328 -0.303 0.000 1.109 71 H CA -1.246 54.563 56.048 -0.398 0.000 1.192 71 H CB 4.156 33.242 29.762 -1.126 0.000 1.555 71 H HN 0.785 8.893 8.280 -0.112 0.105 0.518 72 E N 7.726 127.863 120.200 -0.105 0.000 2.290 72 E HA 0.616 5.212 4.350 0.143 -0.160 0.274 72 E C -2.841 173.864 176.600 0.175 0.000 0.889 72 E CA -1.327 55.120 56.400 0.078 0.000 0.760 72 E CB 4.356 34.083 29.700 0.044 0.000 1.206 72 E HN 0.422 8.460 8.360 -0.377 0.096 0.419 73 Y N 8.150 128.546 120.300 0.160 0.000 2.373 73 Y HA 0.813 5.595 4.550 0.136 -0.151 0.336 73 Y C -2.572 173.422 175.900 0.157 0.000 0.979 73 Y CA -2.215 55.992 58.100 0.179 0.000 1.080 73 Y CB 3.750 42.373 38.460 0.271 0.000 1.190 73 Y HN 1.149 9.633 8.280 0.339 0.000 0.446 74 T N 6.632 120.940 114.554 -0.410 0.000 2.861 74 T HA 0.625 4.864 4.350 -0.417 -0.140 0.287 74 T C -2.398 172.011 174.700 -0.484 0.000 1.003 74 T CA -2.083 59.769 62.100 -0.413 0.000 0.977 74 T CB 2.776 71.541 68.868 -0.171 0.000 0.996 74 T HN 0.909 8.937 8.240 -0.170 0.109 0.448 75 F N 7.694 127.296 119.950 -0.579 0.000 2.518 75 F HA 0.886 5.301 4.527 -0.464 -0.167 0.323 75 F C -2.928 172.683 175.800 -0.315 0.000 1.129 75 F CA -2.211 55.501 58.000 -0.481 0.000 0.920 75 F CB 3.594 42.311 39.000 -0.473 0.000 1.160 75 F HN 1.122 9.131 8.300 -0.307 0.106 0.440 76 S N 6.735 121.688 115.700 -1.246 0.000 2.526 76 S HA 0.428 4.471 4.470 -0.712 0.000 0.293 76 S C -2.088 171.951 174.600 -0.935 0.000 1.092 76 S CA -1.544 56.130 58.200 -0.877 0.000 0.980 76 S CB 3.351 66.291 63.200 -0.434 0.000 1.048 76 S HN 0.776 8.289 8.310 -1.143 0.112 0.483 77 I N 3.554 123.774 120.570 -0.583 0.000 2.339 77 I HA 0.317 4.427 4.170 -0.310 -0.126 0.290 77 I C -0.446 175.554 176.117 -0.194 0.000 0.994 77 I CA -0.745 60.360 61.300 -0.325 0.000 1.191 77 I CB 1.076 38.970 38.000 -0.177 0.000 1.343 77 I HN 0.478 8.412 8.210 -0.461 0.000 0.458 78 M N 5.703 125.221 119.600 -0.136 0.000 2.125 78 M HA 0.429 4.835 4.480 -0.123 0.000 0.321 78 M C -0.039 176.114 176.300 -0.245 0.000 0.983 78 M CA -0.651 54.578 55.300 -0.118 0.000 0.934 78 M CB 2.244 34.832 32.600 -0.021 0.000 1.542 78 M HN 0.462 8.694 8.290 -0.098 0.000 0.424 79 D N 5.498 125.753 120.400 -0.242 0.000 4.541 79 D HA -0.434 4.083 4.640 -0.205 0.000 0.246 79 D C 0.228 176.299 176.300 -0.381 0.000 0.855 79 D CA 2.934 56.749 54.000 -0.308 0.000 1.958 79 D CB -0.880 39.708 40.800 -0.353 0.000 1.116 79 D HN 0.854 9.124 8.370 -0.167 0.000 0.413 80 E N -2.171 117.602 120.200 -0.711 0.000 2.715 80 E HA 0.315 4.499 4.350 -0.276 0.000 0.224 80 E C -1.277 175.074 176.600 -0.415 0.000 0.962 80 E CA -0.376 55.689 56.400 -0.559 0.000 1.145 80 E CB 1.974 31.357 29.700 -0.529 0.000 1.083 80 E HN -0.238 7.384 8.360 -1.176 0.033 0.506 81 F N -0.783 119.173 119.950 0.010 0.000 2.664 81 F HA 0.765 5.437 4.527 0.054 -0.112 0.329 81 F C -1.609 174.198 175.800 0.011 0.000 1.090 81 F CA -2.623 55.394 58.000 0.028 0.000 0.978 81 F CB 3.151 42.163 39.000 0.020 0.000 1.378 81 F HN 0.307 8.145 8.300 -0.577 0.116 0.495 82 Q N -2.906 117.055 119.800 0.267 0.000 2.365 82 Q HA 0.573 4.989 4.340 -0.083 -0.126 0.269 82 Q C -0.913 175.141 176.000 0.089 0.000 1.061 82 Q CA -1.286 54.591 55.803 0.124 0.000 0.816 82 Q CB 3.833 32.789 28.738 0.364 0.000 1.325 82 Q HN 0.919 9.284 8.270 0.349 0.114 0.446 83 E N 1.486 121.557 120.200 -0.214 0.000 2.210 83 E HA 0.763 5.323 4.350 0.098 -0.151 0.266 83 E C -1.373 175.078 176.600 -0.249 0.000 0.883 83 E CA -1.336 54.991 56.400 -0.121 0.000 0.761 83 E CB 3.882 33.488 29.700 -0.157 0.000 1.156 83 E HN 0.932 8.850 8.360 -0.568 0.101 0.412 84 Y N 4.316 124.721 120.300 0.176 0.000 2.350 84 Y HA 0.421 5.191 4.550 0.366 0.000 0.338 84 Y C -0.987 175.018 175.900 0.175 0.000 0.961 84 Y CA -1.154 57.117 58.100 0.285 0.000 1.100 84 Y CB 3.196 41.866 38.460 0.350 0.000 1.179 84 Y HN 1.202 9.707 8.280 0.376 0.000 0.454 85 T N 0.661 115.379 114.554 0.274 0.000 2.912 85 T HA 0.758 5.402 4.350 0.198 -0.175 0.299 85 T C -1.901 172.951 174.700 0.253 0.000 1.052 85 T CA -1.790 60.423 62.100 0.190 0.000 0.996 85 T CB 3.133 72.042 68.868 0.069 0.000 1.070 85 T HN 1.050 9.416 8.240 0.209 0.000 0.465 86 M N 5.845 125.571 119.600 0.211 0.000 2.501 86 M HA 0.791 5.573 4.480 0.226 -0.167 0.293 86 M C -2.931 173.411 176.300 0.069 0.000 1.192 86 M CA -0.950 54.458 55.300 0.180 0.000 0.886 86 M CB 4.622 37.337 32.600 0.191 0.000 1.710 86 M HN 1.017 9.404 8.290 0.161 0.000 0.457 87 L N 5.812 127.035 121.223 -0.000 0.000 2.611 87 L HA 0.443 4.956 4.340 0.157 -0.078 0.263 87 L C -3.139 173.706 176.870 -0.041 0.000 0.969 87 L CA 0.374 55.257 54.840 0.072 0.000 0.894 87 L CB 2.984 45.101 42.059 0.097 0.000 1.229 87 L HN 0.850 8.947 8.230 -0.054 0.100 0.416 88 C N 6.234 125.449 119.300 -0.141 0.000 2.686 88 C HA 0.745 5.216 4.460 -0.304 -0.194 0.318 88 C C 0.357 174.849 174.990 -0.829 0.000 1.160 88 C CA -1.630 57.143 59.018 -0.408 0.000 1.396 88 C CB 2.625 30.035 27.740 -0.550 0.000 1.924 88 C HN 0.572 8.665 8.230 -0.027 0.121 0.471 89 L N 6.511 127.038 121.223 -1.160 0.000 2.127 89 L HA -0.158 2.765 4.340 -2.362 0.000 0.211 89 L C -0.151 176.414 176.870 -0.508 0.000 1.089 89 L CA 3.244 57.324 54.840 -1.268 0.000 0.757 89 L CB 0.323 42.011 42.059 -0.619 0.000 0.899 89 L HN 0.347 8.171 8.230 -0.678 0.000 0.434 90 L N -2.650 118.394 121.223 -0.298 0.000 2.276 90 L HA 0.159 4.455 4.340 -0.073 0.000 0.194 90 L C 0.729 177.639 176.870 0.066 0.000 1.099 90 L CA 2.373 57.139 54.840 -0.123 0.000 0.800 90 L CB 0.065 41.965 42.059 -0.264 0.000 0.994 90 L HN -0.658 7.365 8.230 -0.301 0.026 0.475 91 C N -2.315 117.027 119.300 0.070 0.000 2.425 91 C HA -0.090 4.570 4.460 0.333 0.000 0.277 91 C C -0.222 174.777 174.990 0.015 0.000 1.280 91 C CA 1.535 60.642 59.018 0.149 0.000 1.744 91 C CB -0.151 27.735 27.740 0.242 0.000 1.989 91 C HN -0.348 7.892 8.230 0.017 0.000 0.491 92 G N -3.950 104.822 108.800 -0.046 0.000 2.355 92 G HA2 -0.147 3.841 3.960 0.048 0.000 0.619 92 G HA3 -0.147 3.897 3.960 0.001 -0.083 0.619 92 G C -3.018 171.898 174.900 0.027 0.000 1.337 92 G CA -0.568 44.533 45.100 0.002 0.000 0.993 92 G HN -0.750 7.356 8.290 -0.135 0.103 0.599 93 K N 1.330 121.792 120.400 0.104 0.000 2.339 93 K HA 0.643 5.247 4.320 0.101 -0.223 0.264 93 K C -1.918 174.723 176.600 0.067 0.000 0.986 93 K CA -1.626 54.727 56.287 0.111 0.000 0.866 93 K CB 2.203 34.794 32.500 0.151 0.000 1.103 93 K HN 0.158 8.362 8.250 0.113 0.114 0.441 94 A N 5.613 128.470 122.820 0.063 0.000 2.556 94 A HA 0.478 4.828 4.320 0.050 0.000 0.294 94 A C -3.240 174.397 177.584 0.090 0.000 1.091 94 A CA -1.061 51.012 52.037 0.061 0.000 0.704 94 A CB 3.806 22.830 19.000 0.041 0.000 1.300 94 A HN 0.759 8.839 8.150 0.072 0.113 0.406 95 E N 0.429 120.680 120.200 0.086 0.000 2.321 95 E HA 0.847 5.499 4.350 0.157 -0.208 0.278 95 E C -2.029 174.637 176.600 0.110 0.000 0.902 95 E CA -0.931 55.536 56.400 0.110 0.000 0.758 95 E CB 3.910 33.655 29.700 0.074 0.000 1.213 95 E HN 0.160 8.559 8.360 0.065 0.000 0.426 96 D N 3.622 124.124 120.400 0.170 0.000 2.661 96 D HA 0.377 5.075 4.640 0.097 0.000 0.228 96 D C -2.233 174.206 176.300 0.233 0.000 1.183 96 D CA -1.087 53.009 54.000 0.161 0.000 0.844 96 D CB 3.700 44.573 40.800 0.122 0.000 1.555 96 D HN 0.660 9.174 8.370 0.240 0.000 0.453 97 T N 3.246 117.899 114.554 0.165 0.000 2.921 97 T HA 0.843 5.544 4.350 0.270 -0.189 0.297 97 T C -1.041 173.749 174.700 0.150 0.000 1.013 97 T CA -0.764 61.437 62.100 0.169 0.000 0.990 97 T CB 2.487 71.385 68.868 0.050 0.000 1.023 97 T HN 0.002 8.304 8.240 0.104 0.000 0.447 98 I N 6.024 126.734 120.570 0.233 0.000 2.436 98 I HA 0.284 4.531 4.170 0.128 0.000 0.289 98 I C -1.083 175.175 176.117 0.236 0.000 1.010 98 I CA -1.170 60.254 61.300 0.206 0.000 1.098 98 I CB 2.733 40.893 38.000 0.266 0.000 1.266 98 I HN 1.033 9.320 8.210 0.312 0.111 0.434 99 S N 6.981 122.792 115.700 0.186 0.000 2.523 99 S HA 0.077 4.891 4.470 0.574 0.000 0.275 99 S C -0.399 174.342 174.600 0.236 0.000 1.281 99 S CA -0.029 58.359 58.200 0.314 0.000 1.050 99 S CB 0.467 63.804 63.200 0.228 0.000 0.937 99 S HN 0.244 8.621 8.310 0.111 0.000 0.492 100 I N -0.450 120.258 120.570 0.230 0.000 3.457 100 I HA 0.575 4.819 4.170 0.123 0.000 0.307 100 I C -1.797 174.373 176.117 0.088 0.000 1.138 100 I CA -2.048 59.335 61.300 0.138 0.000 0.974 100 I CB 2.719 40.799 38.000 0.134 0.000 1.324 100 I HN 0.561 8.837 8.210 0.286 0.105 0.485 101 L N -2.452 118.807 121.223 0.060 0.000 2.327 101 L HA 0.660 5.014 4.340 0.022 0.000 0.258 101 L C -0.760 176.124 176.870 0.023 0.000 1.024 101 L CA -3.576 51.284 54.840 0.034 0.000 0.825 101 L CB 2.643 44.724 42.059 0.037 0.000 1.386 101 L HN -0.111 8.159 8.230 0.066 0.000 0.417 102 P HA -0.088 4.335 4.420 0.006 0.000 0.225 102 P C -0.894 176.414 177.300 0.015 0.000 1.148 102 P CA 1.773 64.878 63.100 0.007 0.000 0.779 102 P CB -0.070 31.630 31.700 -0.001 0.000 0.780 103 D N -3.168 117.244 120.400 0.019 0.000 2.378 103 D HA -0.151 4.499 4.640 0.017 0.000 0.227 103 D C -0.343 175.973 176.300 0.026 0.000 1.012 103 D CA 0.502 54.514 54.000 0.020 0.000 0.905 103 D CB -0.580 40.233 40.800 0.020 0.000 0.895 103 D HN -0.316 8.014 8.370 0.020 0.052 0.532 104 D N -1.179 119.241 120.400 0.034 0.000 2.697 104 D HA -0.230 4.443 4.640 0.055 0.000 0.238 104 D C -0.935 175.393 176.300 0.046 0.000 1.152 104 D CA 0.456 54.483 54.000 0.044 0.000 0.666 104 D CB -0.364 40.460 40.800 0.040 0.000 1.037 104 D HN -0.412 7.791 8.370 0.033 0.187 0.423 105 P HA -0.064 4.377 4.420 0.035 0.000 0.227 105 P C 0.033 177.365 177.300 0.052 0.000 1.161 105 P CA 0.736 63.863 63.100 0.044 0.000 0.788 105 P CB 0.679 32.405 31.700 0.043 0.000 0.822 106 R N -4.158 116.387 120.500 0.074 0.000 3.610 106 R HA -0.436 3.981 4.340 0.127 0.000 0.274 106 R C -0.830 175.512 176.300 0.070 0.000 1.123 106 R CA 0.701 56.855 56.100 0.091 0.000 0.747 106 R CB -2.406 27.944 30.300 0.083 0.000 1.149 106 R HN 0.261 8.546 8.270 0.082 0.034 0.471 107 Q N 0.000 119.838 119.800 0.063 0.000 2.315 107 Q HA 0.000 4.365 4.340 0.042 0.000 0.214 107 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 107 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 107 Q HN 0.000 8.272 8.270 0.068 0.039 0.481