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 2ebl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIEC VVCGDKSSGK HYGQFTCEGC KSFFKRSVRR NLTYTCRANR DATA SEQUENCE NCPIDQHHRN QCQYCRLKKC LKVGMRREAV QRGSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.894 174.900 -0.010 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 2 S N 1.163 116.855 115.700 -0.013 0.000 2.519 2 S HA 0.092 4.553 4.470 -0.014 0.000 0.245 2 S C 0.024 174.612 174.600 -0.021 0.000 1.152 2 S CA -0.090 58.101 58.200 -0.015 0.000 1.175 2 S CB 0.527 63.718 63.200 -0.015 0.000 0.829 2 S HN -0.115 8.187 8.310 -0.012 0.000 0.472 3 S N 0.392 116.080 115.700 -0.020 0.000 2.738 3 S HA 0.207 4.658 4.470 -0.030 0.000 0.284 3 S C -0.148 174.438 174.600 -0.024 0.000 1.146 3 S CA -0.660 57.525 58.200 -0.025 0.000 0.997 3 S CB 1.201 64.387 63.200 -0.023 0.000 1.081 3 S HN -0.519 7.696 8.310 -0.017 0.085 0.553 4 G N 2.560 111.344 108.800 -0.028 0.000 2.742 4 G HA2 -0.173 3.772 3.960 -0.025 0.000 0.257 4 G HA3 -0.173 3.774 3.960 -0.021 0.000 0.257 4 G C -1.383 173.499 174.900 -0.029 0.000 1.143 4 G CA -0.100 44.985 45.100 -0.026 0.000 1.064 4 G HN 0.410 8.681 8.290 -0.031 0.000 0.529 5 S N -0.353 115.325 115.700 -0.037 0.000 2.704 5 S HA 0.177 4.626 4.470 -0.035 0.000 0.296 5 S C -0.596 173.978 174.600 -0.044 0.000 1.138 5 S CA -0.487 57.688 58.200 -0.041 0.000 0.875 5 S CB 1.463 64.633 63.200 -0.050 0.000 1.151 5 S HN -0.188 8.099 8.310 -0.039 0.000 0.500 6 S N 3.329 119.002 115.700 -0.044 0.000 2.790 6 S HA 0.216 4.661 4.470 -0.041 0.000 0.202 6 S C 0.127 174.694 174.600 -0.055 0.000 1.383 6 S CA -1.165 57.009 58.200 -0.043 0.000 1.026 6 S CB -0.915 62.266 63.200 -0.032 0.000 1.253 6 S HN 0.162 8.446 8.310 -0.043 0.000 0.489 7 G N 3.530 112.287 108.800 -0.072 0.000 2.725 7 G HA2 -0.210 3.684 3.960 -0.109 0.000 0.220 7 G HA3 -0.210 3.700 3.960 -0.082 0.000 0.220 7 G C -1.039 173.781 174.900 -0.133 0.000 1.357 7 G CA -0.515 44.526 45.100 -0.098 0.000 0.866 7 G HN -0.586 7.662 8.290 -0.069 0.000 0.548 8 I N 1.498 121.955 120.570 -0.189 0.000 2.720 8 I HA 0.033 4.055 4.170 -0.247 0.000 0.287 8 I C -0.257 175.785 176.117 -0.125 0.000 1.090 8 I CA -0.255 60.898 61.300 -0.245 0.000 1.384 8 I CB 0.733 38.434 38.000 -0.499 0.000 1.420 8 I HN 0.246 8.344 8.210 -0.187 0.000 0.575 9 E N 2.038 122.181 120.200 -0.094 0.000 2.235 9 E HA 0.100 4.569 4.350 -0.035 -0.141 0.265 9 E C -1.572 175.032 176.600 0.006 0.000 0.940 9 E CA -1.577 54.799 56.400 -0.040 0.000 0.819 9 E CB 3.279 32.951 29.700 -0.046 0.000 1.206 9 E HN -0.156 8.133 8.360 -0.120 0.000 0.409 10 C N 2.591 121.900 119.300 0.015 0.000 2.555 10 C HA -0.050 4.608 4.460 0.077 -0.152 0.385 10 C C 1.980 176.984 174.990 0.024 0.000 1.296 10 C CA -0.239 58.803 59.018 0.040 0.000 1.757 10 C CB -0.802 26.957 27.740 0.032 0.000 2.445 10 C HN 0.542 8.598 8.230 -0.003 0.172 0.571 11 V N 7.396 127.336 119.914 0.042 0.000 3.383 11 V HA -0.118 4.012 4.120 0.016 0.000 0.272 11 V C -0.506 175.591 176.094 0.004 0.000 1.181 11 V CA 2.181 64.495 62.300 0.024 0.000 1.171 11 V CB -0.790 31.054 31.823 0.035 0.000 0.800 11 V HN 0.296 8.529 8.190 0.072 0.000 0.515 12 V N -2.274 117.641 119.914 0.003 0.000 2.743 12 V HA -0.027 4.087 4.120 -0.010 0.000 0.237 12 V C -0.043 176.040 176.094 -0.018 0.000 1.113 12 V CA 2.284 64.579 62.300 -0.008 0.000 1.141 12 V CB 2.013 33.835 31.823 -0.002 0.000 0.873 12 V HN -0.592 7.494 8.190 0.013 0.112 0.486 13 C N -8.516 110.770 119.300 -0.023 0.000 3.364 13 C HA 0.682 5.332 4.460 -0.038 -0.213 0.340 13 C C 0.762 175.712 174.990 -0.067 0.000 1.336 13 C CA -1.766 57.226 59.018 -0.042 0.000 1.778 13 C CB 2.842 30.556 27.740 -0.044 0.000 2.398 13 C HN -0.671 7.552 8.230 -0.011 0.000 0.667 14 G N 1.107 109.879 108.800 -0.046 0.000 2.258 14 G HA2 -0.453 3.585 3.960 -0.041 0.000 0.233 14 G HA3 -0.453 3.452 3.960 -0.092 0.000 0.233 14 G C -1.362 173.508 174.900 -0.051 0.000 1.006 14 G CA 0.153 45.218 45.100 -0.059 0.000 0.620 14 G HN 0.150 8.324 8.290 -0.023 0.102 0.511 15 D N 1.595 121.970 120.400 -0.042 0.000 2.571 15 D HA -0.203 4.413 4.640 -0.039 0.000 0.231 15 D C 0.585 176.880 176.300 -0.008 0.000 1.133 15 D CA 0.488 54.472 54.000 -0.025 0.000 0.862 15 D CB 0.798 41.592 40.800 -0.009 0.000 1.179 15 D HN -0.807 7.446 8.370 -0.044 0.091 0.474 16 K N 5.383 125.775 120.400 -0.012 0.000 2.321 16 K HA -0.345 4.120 4.320 -0.027 -0.160 0.266 16 K C 0.063 176.672 176.600 0.014 0.000 1.215 16 K CA 1.198 57.478 56.287 -0.011 0.000 1.225 16 K CB -0.554 31.938 32.500 -0.014 0.000 0.827 16 K HN 0.257 8.496 8.250 -0.018 0.000 0.478 17 S N 5.005 120.718 115.700 0.020 0.000 2.558 17 S HA -0.238 4.386 4.470 0.099 -0.095 0.293 17 S C 0.274 174.912 174.600 0.063 0.000 1.292 17 S CA 0.878 59.122 58.200 0.072 0.000 1.063 17 S CB 0.535 63.805 63.200 0.117 0.000 0.831 17 S HN -0.061 8.139 8.310 -0.003 0.109 0.499 18 S N 6.963 122.722 115.700 0.099 0.000 2.763 18 S HA -0.015 4.487 4.470 0.053 0.000 0.237 18 S C -0.311 174.269 174.600 -0.032 0.000 0.966 18 S CA -0.141 58.106 58.200 0.078 0.000 1.017 18 S CB -0.032 63.267 63.200 0.166 0.000 0.780 18 S HN -0.072 8.235 8.310 0.149 0.093 0.476 19 G N 0.950 109.739 108.800 -0.018 0.000 2.515 19 G HA2 -0.188 3.877 3.960 0.174 0.000 0.686 19 G HA3 -0.188 3.640 3.960 -0.220 0.000 0.686 19 G C -2.611 172.198 174.900 -0.152 0.000 1.274 19 G CA -0.772 44.299 45.100 -0.047 0.000 0.874 19 G HN -0.956 7.263 8.290 0.078 0.118 0.631 20 K N 1.684 121.983 120.400 -0.169 0.000 2.315 20 K HA -0.266 3.600 4.320 -0.941 -0.111 0.281 20 K C -1.000 175.325 176.600 -0.458 0.000 1.086 20 K CA 1.055 56.924 56.287 -0.697 0.000 1.042 20 K CB -0.142 31.799 32.500 -0.931 0.000 0.949 20 K HN 0.173 8.468 8.250 0.075 0.000 0.450 21 H N 6.686 125.644 119.070 -0.188 0.000 2.466 21 H HA 0.255 4.615 4.556 -0.326 0.000 0.338 21 H C -0.289 174.969 175.328 -0.118 0.000 1.091 21 H CA -0.468 55.441 56.048 -0.232 0.000 1.207 21 H CB 1.799 31.474 29.762 -0.145 0.000 1.466 21 H HN 0.592 8.705 8.280 -0.155 0.074 0.493 22 Y N 0.963 121.314 120.300 0.086 0.000 4.177 22 Y HA -0.422 4.172 4.550 0.074 0.000 0.227 22 Y C -0.037 175.829 175.900 -0.056 0.000 1.154 22 Y CA 0.864 58.984 58.100 0.034 0.000 1.887 22 Y CB -2.556 35.918 38.460 0.023 0.000 1.594 22 Y HN 0.965 9.039 8.280 -0.345 0.000 0.668 23 G N -4.910 103.874 108.800 -0.027 0.000 2.268 23 G HA2 -0.481 3.399 3.960 -0.134 0.000 0.240 23 G HA3 -0.481 3.450 3.960 -0.048 0.000 0.240 23 G C -0.619 174.158 174.900 -0.204 0.000 1.010 23 G CA 0.052 45.091 45.100 -0.102 0.000 0.618 23 G HN 0.290 8.499 8.290 -0.079 0.033 0.516 24 Q N 0.045 119.742 119.800 -0.171 0.000 2.351 24 Q HA 0.183 4.356 4.340 -0.280 0.000 0.273 24 Q C -1.491 174.369 176.000 -0.233 0.000 1.077 24 Q CA -1.988 53.692 55.803 -0.205 0.000 0.843 24 Q CB 3.022 31.708 28.738 -0.087 0.000 1.367 24 Q HN -0.580 7.550 8.270 -0.064 0.102 0.449 25 F N 1.704 121.647 119.950 -0.012 0.000 2.438 25 F HA 0.151 4.811 4.527 -0.053 -0.165 0.360 25 F C -0.150 175.655 175.800 0.008 0.000 1.118 25 F CA 0.213 58.198 58.000 -0.025 0.000 1.164 25 F CB -0.059 38.918 39.000 -0.039 0.000 1.131 25 F HN 0.390 8.702 8.300 0.019 0.000 0.527 26 T N 2.193 116.871 114.554 0.207 0.000 2.903 26 T HA 0.408 4.843 4.350 0.141 0.000 0.299 26 T C -0.400 174.428 174.700 0.213 0.000 1.093 26 T CA -2.387 59.824 62.100 0.185 0.000 1.002 26 T CB 2.555 71.532 68.868 0.182 0.000 1.127 26 T HN -0.233 8.120 8.240 0.188 0.000 0.488 27 C N 0.245 119.638 119.300 0.157 0.000 2.640 27 C HA 0.192 4.830 4.460 0.141 -0.094 0.330 27 C C 1.146 176.248 174.990 0.187 0.000 1.416 27 C CA -1.424 57.680 59.018 0.144 0.000 2.396 27 C CB 1.829 29.618 27.740 0.083 0.000 2.330 27 C HN 0.102 8.403 8.230 0.120 0.000 0.704 28 E N 1.060 121.351 120.200 0.151 0.000 2.208 28 E HA -0.310 4.139 4.350 0.165 0.000 0.193 28 E C 2.398 179.076 176.600 0.129 0.000 0.988 28 E CA 2.895 59.380 56.400 0.141 0.000 0.828 28 E CB -0.214 29.550 29.700 0.106 0.000 0.763 28 E HN 0.663 9.095 8.360 0.121 0.000 0.478 29 G N -0.122 108.741 108.800 0.105 0.000 2.421 29 G HA2 -0.225 3.789 3.960 0.091 0.000 0.216 29 G HA3 -0.225 3.766 3.960 0.053 0.000 0.216 29 G C 0.995 175.978 174.900 0.137 0.000 1.171 29 G CA 1.876 47.031 45.100 0.091 0.000 0.775 29 G HN -0.321 8.000 8.290 0.091 0.023 0.543 30 C N 1.145 120.531 119.300 0.143 0.000 2.485 30 C HA 0.046 4.661 4.460 0.258 0.000 0.277 30 C C 1.539 176.711 174.990 0.304 0.000 1.376 30 C CA 1.782 60.928 59.018 0.214 0.000 1.759 30 C CB -1.370 26.449 27.740 0.131 0.000 1.970 30 C HN -0.607 7.694 8.230 0.119 0.000 0.509 31 K N 1.953 122.525 120.400 0.286 0.000 2.044 31 K HA -0.349 4.313 4.320 0.571 0.000 0.210 31 K C 1.878 178.707 176.600 0.381 0.000 1.049 31 K CA 3.346 59.871 56.287 0.396 0.000 0.927 31 K CB -0.395 32.249 32.500 0.240 0.000 0.713 31 K HN 0.080 8.472 8.250 0.237 0.000 0.443 32 S N -1.748 114.104 115.700 0.253 0.000 2.377 32 S HA -0.145 4.436 4.470 0.186 0.000 0.223 32 S C 1.588 176.301 174.600 0.188 0.000 1.030 32 S CA 2.706 61.022 58.200 0.193 0.000 0.970 32 S CB 0.281 63.564 63.200 0.138 0.000 0.830 32 S HN -0.673 7.770 8.310 0.222 0.000 0.473 33 F N 3.953 123.963 119.950 0.100 0.000 2.202 33 F HA -0.372 4.194 4.527 0.065 0.000 0.301 33 F C 0.742 176.604 175.800 0.104 0.000 1.082 33 F CA 3.433 61.485 58.000 0.086 0.000 1.313 33 F CB 0.019 39.064 39.000 0.074 0.000 1.024 33 F HN -0.820 7.705 8.300 0.375 0.000 0.495 34 F N 0.789 120.717 119.950 -0.037 0.000 2.128 34 F HA -0.260 4.121 4.527 -0.243 0.000 0.295 34 F C 1.140 176.756 175.800 -0.308 0.000 1.100 34 F CA 2.607 60.465 58.000 -0.238 0.000 1.260 34 F CB 0.488 39.273 39.000 -0.358 0.000 1.009 34 F HN 0.346 8.838 8.300 0.365 0.027 0.476 35 K N 0.716 120.924 120.400 -0.320 0.000 1.973 35 K HA -0.482 3.523 4.320 -0.527 0.000 0.212 35 K C 2.222 178.663 176.600 -0.265 0.000 1.047 35 K CA 3.691 59.798 56.287 -0.301 0.000 0.937 35 K CB -0.000 32.529 32.500 0.048 0.000 0.721 35 K HN -0.729 7.508 8.250 -0.023 0.000 0.440 36 R N -2.491 117.920 120.500 -0.150 0.000 2.228 36 R HA -0.388 3.898 4.340 -0.090 0.000 0.264 36 R C 1.520 177.702 176.300 -0.195 0.000 1.179 36 R CA 3.029 59.051 56.100 -0.129 0.000 0.998 36 R CB -0.704 29.551 30.300 -0.074 0.000 0.885 36 R HN 0.136 8.361 8.270 -0.075 0.000 0.466 37 S N -2.461 113.051 115.700 -0.314 0.000 2.412 37 S HA -0.042 4.269 4.470 -0.265 0.000 0.223 37 S C 1.537 175.904 174.600 -0.388 0.000 1.048 37 S CA 2.334 60.327 58.200 -0.345 0.000 0.954 37 S CB 1.104 64.067 63.200 -0.396 0.000 0.840 37 S HN -0.909 7.026 8.310 -0.377 0.149 0.503 38 V N 4.341 123.931 119.914 -0.541 0.000 2.223 38 V HA -0.353 3.492 4.120 -0.459 0.000 0.244 38 V C 2.385 178.288 176.094 -0.319 0.000 1.045 38 V CA 4.297 66.276 62.300 -0.535 0.000 1.000 38 V CB -0.493 30.791 31.823 -0.899 0.000 0.635 38 V HN 0.551 8.161 8.190 -0.671 0.177 0.445 39 R N -0.975 119.365 120.500 -0.267 0.000 2.159 39 R HA -0.207 4.055 4.340 -0.129 0.000 0.237 39 R C 1.751 177.972 176.300 -0.133 0.000 1.131 39 R CA 2.318 58.326 56.100 -0.153 0.000 0.982 39 R CB -0.861 29.378 30.300 -0.102 0.000 0.868 39 R HN -0.015 7.964 8.270 -0.317 0.101 0.453 40 R N -4.570 115.835 120.500 -0.158 0.000 2.254 40 R HA 0.022 4.303 4.340 -0.100 0.000 0.195 40 R C -0.801 175.412 176.300 -0.144 0.000 0.957 40 R CA 0.061 56.083 56.100 -0.130 0.000 1.024 40 R CB 0.314 30.540 30.300 -0.123 0.000 0.952 40 R HN -0.576 7.443 8.270 -0.201 0.130 0.484 41 N N -1.236 117.354 118.700 -0.183 0.000 2.783 41 N HA -0.367 4.291 4.740 -0.194 -0.034 0.247 41 N C -0.993 174.396 175.510 -0.201 0.000 1.089 41 N CA 0.694 53.638 53.050 -0.177 0.000 0.690 41 N CB -1.685 36.728 38.487 -0.124 0.000 0.991 41 N HN -0.119 7.943 8.380 -0.214 0.189 0.552 42 L N -2.107 118.950 121.223 -0.277 0.000 2.490 42 L HA 0.037 4.217 4.340 -0.267 0.000 0.245 42 L C -0.770 175.827 176.870 -0.455 0.000 1.185 42 L CA 0.825 55.445 54.840 -0.367 0.000 0.813 42 L CB 0.617 42.392 42.059 -0.473 0.000 1.233 42 L HN 0.338 8.277 8.230 -0.294 0.114 0.489 43 T N -0.403 113.823 114.554 -0.546 0.000 3.842 43 T HA 0.109 4.209 4.350 -0.416 0.000 0.336 43 T C -1.720 172.793 174.700 -0.312 0.000 0.900 43 T CA -0.510 61.352 62.100 -0.397 0.000 1.022 43 T CB 1.106 69.878 68.868 -0.160 0.000 1.068 43 T HN -0.295 7.620 8.240 -0.542 0.000 0.464 44 Y N 3.553 123.918 120.300 0.110 0.000 2.335 44 Y HA 0.163 4.763 4.550 0.084 0.000 0.323 44 Y C 0.364 176.370 175.900 0.177 0.000 1.224 44 Y CA -1.457 56.727 58.100 0.140 0.000 1.241 44 Y CB 1.061 39.627 38.460 0.176 0.000 1.235 44 Y HN 0.082 8.123 8.280 -0.398 0.000 0.492 45 T N 3.685 118.370 114.554 0.220 0.000 2.874 45 T HA 0.048 4.346 4.350 -0.086 0.000 0.321 45 T C -1.492 173.186 174.700 -0.036 0.000 1.075 45 T CA -0.825 61.285 62.100 0.016 0.000 0.966 45 T CB 0.413 69.276 68.868 -0.009 0.000 1.001 45 T HN 0.060 8.440 8.240 0.233 0.000 0.476 46 C N 8.849 128.023 119.300 -0.210 0.000 2.638 46 C HA -0.182 4.299 4.460 0.035 0.000 0.400 46 C C 1.154 176.077 174.990 -0.111 0.000 1.421 46 C CA 0.760 59.707 59.018 -0.118 0.000 1.492 46 C CB -1.121 26.511 27.740 -0.180 0.000 2.372 46 C HN 0.778 8.665 8.230 -0.571 0.000 0.618 47 R N 6.646 127.123 120.500 -0.039 0.000 2.341 47 R HA -0.162 4.151 4.340 -0.045 0.000 0.213 47 R C -0.573 175.706 176.300 -0.036 0.000 1.082 47 R CA 1.292 57.371 56.100 -0.035 0.000 1.017 47 R CB 0.123 30.415 30.300 -0.013 0.000 0.860 47 R HN 0.609 8.876 8.270 -0.006 0.000 0.473 48 A N -1.051 121.749 122.820 -0.034 0.000 2.420 48 A HA 0.185 4.492 4.320 -0.021 0.000 0.291 48 A C -0.898 176.667 177.584 -0.033 0.000 1.228 48 A CA -0.799 51.224 52.037 -0.023 0.000 0.933 48 A CB 1.236 20.233 19.000 -0.004 0.000 1.428 48 A HN -0.655 7.383 8.150 -0.033 0.092 0.493 49 N N 0.725 119.417 118.700 -0.012 0.000 2.441 49 N HA -0.087 4.639 4.740 -0.023 0.000 0.225 49 N C -0.673 174.848 175.510 0.018 0.000 1.208 49 N CA 0.324 53.370 53.050 -0.007 0.000 0.847 49 N CB -0.340 38.148 38.487 0.002 0.000 1.121 49 N HN 0.000 8.377 8.380 -0.005 0.000 0.479 50 R N -5.164 115.352 120.500 0.028 0.000 3.516 50 R HA -0.444 4.010 4.340 0.189 0.000 0.271 50 R C -1.070 175.303 176.300 0.122 0.000 1.098 50 R CA 1.478 57.657 56.100 0.131 0.000 0.732 50 R CB -3.180 27.235 30.300 0.191 0.000 1.152 50 R HN -0.406 7.721 8.270 -0.006 0.138 0.455 51 N N -5.479 113.265 118.700 0.073 0.000 2.241 51 N HA 0.148 4.926 4.740 0.063 0.000 0.238 51 N C 0.138 175.672 175.510 0.039 0.000 1.244 51 N CA -0.498 52.584 53.050 0.054 0.000 0.880 51 N CB 1.016 39.524 38.487 0.035 0.000 1.179 51 N HN -0.041 8.359 8.380 0.056 0.014 0.513 52 C N 3.390 122.718 119.300 0.046 0.000 2.634 52 C HA 0.180 4.638 4.460 -0.003 0.000 0.418 52 C C -1.046 173.951 174.990 0.012 0.000 1.373 52 C CA -1.721 57.307 59.018 0.018 0.000 1.756 52 C CB -0.950 26.804 27.740 0.023 0.000 2.589 52 C HN -0.143 8.068 8.230 0.073 0.062 0.602 53 P HA -0.022 4.416 4.420 0.030 0.000 0.268 53 P C -1.490 175.820 177.300 0.018 0.000 1.282 53 P CA -0.377 62.731 63.100 0.012 0.000 0.880 53 P CB -0.142 31.563 31.700 0.009 0.000 0.971 54 I N 6.479 127.063 120.570 0.024 0.000 2.227 54 I HA -0.001 4.261 4.170 -0.002 -0.094 0.297 54 I C -1.140 174.994 176.117 0.029 0.000 1.173 54 I CA -2.049 59.258 61.300 0.011 0.000 1.356 54 I CB -2.166 35.828 38.000 -0.010 0.000 1.485 54 I HN -0.004 8.221 8.210 0.025 0.000 0.604 55 D N 5.963 126.417 120.400 0.090 0.000 2.569 55 D HA 0.263 4.894 4.640 -0.014 0.000 0.266 55 D C -0.446 175.865 176.300 0.017 0.000 1.164 55 D CA -0.846 53.189 54.000 0.059 0.000 1.071 55 D CB 2.452 43.366 40.800 0.191 0.000 1.183 55 D HN 0.025 8.819 8.370 0.138 -0.341 0.613 56 Q N -0.283 119.444 119.800 -0.122 0.000 2.226 56 Q HA -0.042 4.276 4.340 -0.038 0.000 0.199 56 Q C 1.119 177.109 176.000 -0.017 0.000 0.945 56 Q CA 1.972 57.723 55.803 -0.088 0.000 0.861 56 Q CB 0.812 29.469 28.738 -0.134 0.000 0.953 56 Q HN 0.225 8.316 8.270 -0.297 0.000 0.490 57 H N -1.119 117.899 119.070 -0.086 0.000 3.262 57 H HA 0.136 4.622 4.556 -0.117 0.000 0.270 57 H C -0.893 174.233 175.328 -0.336 0.000 1.431 57 H CA -1.325 54.614 56.048 -0.181 0.000 1.237 57 H CB -2.083 27.548 29.762 -0.219 0.000 1.443 57 H HN 0.157 8.122 8.280 -0.524 0.000 0.609 58 H N 1.723 120.885 119.070 0.153 0.000 3.083 58 H HA 0.168 4.750 4.556 0.043 0.000 0.339 58 H C -1.046 174.293 175.328 0.018 0.000 1.020 58 H CA 0.027 56.118 56.048 0.072 0.000 1.360 58 H CB 2.795 32.608 29.762 0.085 0.000 1.811 58 H HN -0.146 8.114 8.280 0.148 0.109 0.493 59 R N 3.676 124.266 120.500 0.150 0.000 3.026 59 R HA -0.274 4.093 4.340 0.044 0.000 0.284 59 R C -1.001 175.315 176.300 0.027 0.000 1.013 59 R CA 0.040 56.178 56.100 0.063 0.000 1.188 59 R CB 0.423 30.751 30.300 0.047 0.000 1.151 59 R HN 0.026 8.404 8.270 0.179 0.000 0.514 60 N N 0.488 119.183 118.700 -0.009 0.000 2.090 60 N HA -0.223 4.468 4.740 -0.081 0.000 0.287 60 N C 0.079 175.555 175.510 -0.057 0.000 1.383 60 N CA 1.194 54.215 53.050 -0.049 0.000 0.899 60 N CB -1.360 37.104 38.487 -0.038 0.000 1.251 60 N HN 0.085 8.464 8.380 -0.002 0.000 0.492 61 Q N 2.163 121.911 119.800 -0.088 0.000 2.171 61 Q HA 0.118 4.417 4.340 -0.069 0.000 0.217 61 Q C 0.029 175.974 176.000 -0.093 0.000 0.995 61 Q CA -1.112 54.641 55.803 -0.083 0.000 0.979 61 Q CB 1.747 30.441 28.738 -0.073 0.000 1.152 61 Q HN -0.052 8.147 8.270 -0.118 0.000 0.525 62 C N 0.857 120.126 119.300 -0.053 0.000 2.731 62 C HA -0.259 4.199 4.460 -0.004 0.000 0.396 62 C C 0.729 175.707 174.990 -0.020 0.000 1.259 62 C CA 1.237 60.251 59.018 -0.007 0.000 1.783 62 C CB 0.312 28.083 27.740 0.052 0.000 2.654 62 C HN 0.478 8.679 8.230 -0.049 0.000 0.647 63 Q N 3.394 123.211 119.800 0.029 0.000 2.263 63 Q HA -0.102 4.291 4.340 0.088 0.000 0.196 63 Q C 1.566 177.733 176.000 0.279 0.000 0.965 63 Q CA 2.595 58.411 55.803 0.022 0.000 0.851 63 Q CB 0.762 29.248 28.738 -0.420 0.000 0.948 63 Q HN 0.281 8.585 8.270 0.056 0.000 0.516 64 Y N 0.657 121.092 120.300 0.225 0.000 2.128 64 Y HA -0.385 4.453 4.550 0.479 0.000 0.284 64 Y C 1.319 177.350 175.900 0.219 0.000 1.154 64 Y CA 3.880 62.164 58.100 0.307 0.000 1.149 64 Y CB -0.518 38.068 38.460 0.211 0.000 0.976 64 Y HN 0.001 8.511 8.280 0.383 0.000 0.505 65 C N -1.669 117.785 119.300 0.257 0.000 2.436 65 C HA -0.402 4.038 4.460 -0.032 0.000 0.277 65 C C 1.834 176.838 174.990 0.023 0.000 1.241 65 C CA 4.503 63.576 59.018 0.092 0.000 1.721 65 C CB -2.123 25.716 27.740 0.166 0.000 2.043 65 C HN -0.401 8.082 8.230 0.421 0.000 0.472 66 R N 0.043 120.585 120.500 0.070 0.000 2.083 66 R HA -0.383 3.959 4.340 0.004 0.000 0.237 66 R C 2.024 178.474 176.300 0.250 0.000 1.137 66 R CA 3.572 59.703 56.100 0.052 0.000 0.951 66 R CB -0.479 29.707 30.300 -0.190 0.000 0.851 66 R HN -0.419 7.900 8.270 0.081 0.000 0.434 67 L N -0.605 120.905 121.223 0.478 0.000 2.017 67 L HA -0.159 4.554 4.340 0.622 0.000 0.208 67 L C 2.359 179.332 176.870 0.171 0.000 1.073 67 L CA 3.201 58.311 54.840 0.451 0.000 0.745 67 L CB -0.755 41.531 42.059 0.379 0.000 0.894 67 L HN 0.516 8.922 8.230 0.474 0.109 0.432 68 K N -0.659 119.710 120.400 -0.052 0.000 2.009 68 K HA -0.396 3.859 4.320 -0.109 0.000 0.210 68 K C 2.028 178.590 176.600 -0.062 0.000 1.049 68 K CA 2.721 58.911 56.287 -0.162 0.000 0.929 68 K CB -0.570 31.642 32.500 -0.480 0.000 0.714 68 K HN 0.283 8.343 8.250 -0.128 0.113 0.440 69 K N -0.963 119.409 120.400 -0.046 0.000 2.259 69 K HA -0.344 3.958 4.320 -0.030 0.000 0.206 69 K C 2.049 178.620 176.600 -0.047 0.000 1.044 69 K CA 3.000 59.270 56.287 -0.028 0.000 0.931 69 K CB -0.299 32.196 32.500 -0.009 0.000 0.726 69 K HN 0.285 8.393 8.250 -0.055 0.108 0.467 70 C N -2.421 116.847 119.300 -0.054 0.000 2.462 70 C HA -0.259 4.053 4.460 -0.247 0.000 0.278 70 C C 1.845 176.716 174.990 -0.199 0.000 1.253 70 C CA 4.345 63.230 59.018 -0.223 0.000 1.713 70 C CB -0.596 26.897 27.740 -0.412 0.000 2.049 70 C HN -0.450 7.624 8.230 0.014 0.164 0.477 71 L N -2.354 118.834 121.223 -0.058 0.000 2.456 71 L HA -0.067 4.472 4.340 -0.025 -0.213 0.224 71 L C 1.750 178.604 176.870 -0.028 0.000 1.148 71 L CA 1.837 56.668 54.840 -0.015 0.000 0.825 71 L CB -0.807 41.276 42.059 0.040 0.000 0.937 71 L HN -0.107 8.048 8.230 0.006 0.079 0.450 72 K N -0.669 119.709 120.400 -0.037 0.000 2.063 72 K HA -0.125 4.187 4.320 -0.013 0.000 0.204 72 K C 2.350 178.934 176.600 -0.027 0.000 1.039 72 K CA 2.076 58.349 56.287 -0.024 0.000 0.957 72 K CB 0.603 33.092 32.500 -0.018 0.000 0.764 72 K HN -0.610 7.432 8.250 -0.047 0.179 0.447 73 V N -5.769 114.122 119.914 -0.039 0.000 2.324 73 V HA -0.354 3.757 4.120 -0.015 0.000 0.250 73 V C 1.047 177.120 176.094 -0.035 0.000 1.060 73 V CA 2.489 64.770 62.300 -0.032 0.000 1.042 73 V CB 0.125 31.926 31.823 -0.037 0.000 0.650 73 V HN 0.201 8.255 8.190 -0.048 0.107 0.450 74 G N -2.538 106.225 108.800 -0.061 0.000 3.617 74 G HA2 -0.097 3.842 3.960 -0.035 0.000 0.217 74 G HA3 -0.097 3.836 3.960 -0.045 0.000 0.217 74 G C -0.738 174.111 174.900 -0.084 0.000 0.967 74 G CA -0.586 44.481 45.100 -0.054 0.000 0.878 74 G HN -0.602 7.626 8.290 -0.086 0.010 0.439 75 M N 2.872 122.373 119.600 -0.164 0.000 2.273 75 M HA -0.412 4.144 4.480 -0.152 -0.168 0.424 75 M C -0.763 175.445 176.300 -0.153 0.000 1.461 75 M CA 1.569 56.702 55.300 -0.278 0.000 0.819 75 M CB -0.454 31.691 32.600 -0.759 0.000 2.023 75 M HN -0.503 7.686 8.290 -0.168 0.000 0.510 76 R N 2.028 122.543 120.500 0.025 0.000 2.474 76 R HA 0.380 4.787 4.340 0.111 0.000 0.295 76 R C -0.040 176.449 176.300 0.314 0.000 0.980 76 R CA -0.886 55.297 56.100 0.138 0.000 0.934 76 R CB 1.764 32.123 30.300 0.099 0.000 1.101 76 R HN 0.350 8.659 8.270 0.064 0.000 0.469 77 R N 3.776 124.437 120.500 0.269 0.000 2.062 77 R HA -0.317 4.159 4.340 0.226 0.000 0.229 77 R C 1.799 178.178 176.300 0.131 0.000 1.128 77 R CA 3.677 59.888 56.100 0.186 0.000 0.960 77 R CB -0.566 29.760 30.300 0.044 0.000 0.855 77 R HN 0.740 9.124 8.270 0.189 0.000 0.432 78 E N -2.258 118.002 120.200 0.100 0.000 2.136 78 E HA -0.452 3.925 4.350 0.045 0.000 0.208 78 E C 2.142 178.802 176.600 0.099 0.000 1.035 78 E CA 2.911 59.355 56.400 0.073 0.000 0.838 78 E CB -1.035 28.699 29.700 0.057 0.000 0.748 78 E HN 0.353 8.769 8.360 0.093 0.000 0.459 79 A N -0.435 122.480 122.820 0.158 0.000 1.865 79 A HA -0.260 4.120 4.320 0.100 0.000 0.217 79 A C 1.184 178.894 177.584 0.210 0.000 1.191 79 A CA 2.316 54.458 52.037 0.174 0.000 0.623 79 A CB -0.828 18.307 19.000 0.225 0.000 0.826 79 A HN 0.007 8.258 8.150 0.178 0.006 0.444 80 V N -4.159 115.965 119.914 0.350 0.000 2.353 80 V HA -0.421 4.028 4.120 0.549 0.000 0.260 80 V C 0.337 176.504 176.094 0.121 0.000 1.091 80 V CA 2.845 65.325 62.300 0.299 0.000 1.088 80 V CB 0.004 31.860 31.823 0.055 0.000 0.672 80 V HN -0.426 7.947 8.190 0.426 0.072 0.455 81 Q N -1.149 118.693 119.800 0.070 0.000 2.413 81 Q HA 0.145 4.500 4.340 0.024 0.000 0.258 81 Q C -1.099 174.919 176.000 0.029 0.000 1.037 81 Q CA -1.993 53.828 55.803 0.030 0.000 0.764 81 Q CB 0.520 29.261 28.738 0.004 0.000 1.217 81 Q HN -0.712 7.481 8.270 0.080 0.125 0.490 82 R N 5.007 125.520 120.500 0.022 0.000 2.784 82 R HA -0.123 4.228 4.340 0.018 0.000 0.266 82 R C 0.190 176.495 176.300 0.009 0.000 1.044 82 R CA 0.604 56.713 56.100 0.014 0.000 1.151 82 R CB -0.400 29.904 30.300 0.006 0.000 1.037 82 R HN 0.329 8.612 8.270 0.020 0.000 0.478 83 G N 2.558 111.363 108.800 0.007 0.000 2.545 83 G HA2 -0.228 3.733 3.960 0.003 0.000 0.216 83 G HA3 -0.228 3.733 3.960 0.003 0.000 0.216 83 G C -0.945 173.958 174.900 0.005 0.000 1.314 83 G CA -0.686 44.417 45.100 0.004 0.000 0.906 83 G HN 0.218 8.512 8.290 0.008 0.000 0.563 84 S N 1.985 117.686 115.700 0.003 0.000 2.533 84 S HA 0.005 4.478 4.470 0.004 0.000 0.282 84 S C 0.781 175.382 174.600 0.003 0.000 1.304 84 S CA 0.449 58.651 58.200 0.002 0.000 1.063 84 S CB 0.334 63.535 63.200 0.000 0.000 0.881 84 S HN 0.134 8.445 8.310 0.001 0.000 0.493 85 G N 6.230 115.033 108.800 0.005 0.000 2.866 85 G HA2 0.166 4.127 3.960 0.002 0.000 0.318 85 G HA3 0.166 4.131 3.960 0.009 0.000 0.318 85 G C -2.225 172.676 174.900 0.002 0.000 1.336 85 G CA -1.045 44.058 45.100 0.005 0.000 1.067 85 G HN 0.209 8.503 8.290 0.005 0.000 0.515 86 P HA 0.162 4.581 4.420 -0.002 0.000 0.274 86 P C -1.402 175.895 177.300 -0.004 0.000 1.260 86 P CA -0.735 62.362 63.100 -0.004 0.000 0.793 86 P CB 1.588 33.284 31.700 -0.006 0.000 1.048 87 S N -0.920 114.778 115.700 -0.004 0.000 2.561 87 S HA 0.176 4.642 4.470 -0.005 0.000 0.303 87 S C 0.711 175.307 174.600 -0.007 0.000 1.110 87 S CA -0.404 57.794 58.200 -0.004 0.000 1.034 87 S CB 1.537 64.736 63.200 -0.001 0.000 1.010 87 S HN -0.177 8.131 8.310 -0.004 0.000 0.482 88 S N 5.762 121.456 115.700 -0.010 0.000 2.596 88 S HA 0.062 4.526 4.470 -0.010 0.000 0.248 88 S C 0.580 175.175 174.600 -0.009 0.000 1.162 88 S CA 0.272 58.465 58.200 -0.011 0.000 1.185 88 S CB -0.486 62.705 63.200 -0.016 0.000 0.833 88 S HN 0.579 8.883 8.310 -0.011 0.000 0.472 89 G N 0.000 108.797 108.800 -0.006 0.000 5.446 89 G HA2 0.000 nan 3.960 nan 0.000 0.244 89 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 89 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 89 G HN 0.000 8.191 8.290 -0.005 0.097 0.925