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 1gxi_1_E DATA FIRST_RESID 1 DATA SEQUENCE ALNRGDKVRI KRTESYWYGD VGTVASVEKS GILYPVIVRF DRVNYNGFSG DATA SEQUENCE SASGVNTNNF AENELELVQA AAK 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 A HA 0.000 4.323 4.320 0.005 0.000 0.000 1 A C 0.000 177.585 177.584 0.002 0.000 0.000 1 A CA 0.000 52.039 52.037 0.004 0.000 0.000 1 A CB 0.000 19.004 19.000 0.006 0.000 0.000 2 L N -2.071 119.152 121.223 0.002 0.000 2.855 2 L HA 0.269 4.606 4.340 -0.005 0.000 0.204 2 L C -1.487 175.382 176.870 -0.001 0.000 1.206 2 L CA -0.621 54.218 54.840 -0.002 0.000 0.942 2 L CB 0.023 42.078 42.059 -0.007 0.000 1.832 2 L HN -0.047 8.186 8.230 0.005 0.000 0.522 3 N N -1.816 116.881 118.700 -0.006 0.000 2.890 3 N HA 0.200 4.939 4.740 -0.002 0.000 0.317 3 N C -0.653 174.852 175.510 -0.009 0.000 1.355 3 N CA -0.796 52.250 53.050 -0.006 0.000 0.803 3 N CB 2.524 41.005 38.487 -0.009 0.000 1.465 3 N HN -0.095 8.279 8.380 -0.009 0.000 0.591 4 R N -0.640 119.855 120.500 -0.009 0.000 2.870 4 R HA 0.351 4.933 4.340 -0.013 -0.250 0.254 4 R C -0.218 176.069 176.300 -0.022 0.000 1.392 4 R CA -0.633 55.459 56.100 -0.013 0.000 1.322 4 R CB -1.403 28.892 30.300 -0.008 0.000 1.205 4 R HN 0.393 8.658 8.270 -0.008 0.000 0.597 5 G N 2.143 110.924 108.800 -0.031 0.000 2.902 5 G HA2 -0.210 3.730 3.960 -0.032 0.000 0.215 5 G HA3 -0.210 3.721 3.960 -0.048 0.000 0.215 5 G C -0.628 174.247 174.900 -0.042 0.000 0.976 5 G CA -0.110 44.967 45.100 -0.039 0.000 0.794 5 G HN -0.115 8.156 8.290 -0.032 0.000 0.557 6 D N 3.888 124.265 120.400 -0.037 0.000 3.008 6 D HA 0.022 4.822 4.640 -0.034 -0.181 0.242 6 D C 0.295 176.566 176.300 -0.047 0.000 1.222 6 D CA -1.071 52.907 54.000 -0.036 0.000 0.883 6 D CB -0.835 39.950 40.800 -0.025 0.000 1.110 6 D HN -0.473 7.878 8.370 -0.032 0.000 0.455 7 K N 0.245 120.608 120.400 -0.062 0.000 2.320 7 K HA -0.471 3.945 4.320 -0.103 -0.158 0.239 7 K C -1.155 175.397 176.600 -0.081 0.000 1.260 7 K CA 1.035 57.272 56.287 -0.083 0.000 1.242 7 K CB -1.334 31.115 32.500 -0.085 0.000 0.718 7 K HN -0.213 7.885 8.250 -0.060 0.115 0.537 8 V N -2.696 117.160 119.914 -0.097 0.000 2.716 8 V HA 0.356 4.573 4.120 -0.069 -0.138 0.304 8 V C -0.767 175.261 176.094 -0.110 0.000 1.053 8 V CA -2.878 59.367 62.300 -0.092 0.000 0.984 8 V CB 1.647 33.417 31.823 -0.089 0.000 1.021 8 V HN -0.341 7.780 8.190 -0.115 0.000 0.467 9 R N 2.815 123.263 120.500 -0.087 0.000 2.204 9 R HA 0.239 4.654 4.340 -0.062 -0.112 0.341 9 R C -0.030 176.222 176.300 -0.079 0.000 1.035 9 R CA -1.494 54.564 56.100 -0.070 0.000 0.887 9 R CB 0.700 30.971 30.300 -0.048 0.000 1.114 9 R HN 0.657 8.766 8.270 -0.069 0.119 0.473 10 I N 8.598 129.114 120.570 -0.089 0.000 2.948 10 I HA -0.324 3.810 4.170 -0.268 -0.125 0.284 10 I C -0.848 175.331 176.117 0.103 0.000 1.181 10 I CA 0.940 62.194 61.300 -0.078 0.000 1.372 10 I CB -1.326 36.708 38.000 0.057 0.000 1.443 10 I HN 0.156 8.328 8.210 -0.064 0.000 0.554 11 K N 7.488 127.968 120.400 0.133 0.000 3.122 11 K HA 0.280 4.785 4.320 0.308 0.000 0.193 11 K C 0.024 176.835 176.600 0.352 0.000 1.141 11 K CA -1.459 54.975 56.287 0.245 0.000 0.975 11 K CB 0.045 32.613 32.500 0.113 0.000 1.173 11 K HN 0.712 8.887 8.250 0.073 0.118 0.546 12 R N 1.297 122.023 120.500 0.376 0.000 2.065 12 R HA -0.262 4.197 4.340 0.200 0.000 0.224 12 R C 0.119 176.382 176.300 -0.062 0.000 1.161 12 R CA 3.268 59.491 56.100 0.204 0.000 0.923 12 R CB 0.303 30.747 30.300 0.241 0.000 0.822 12 R HN 0.255 8.782 8.270 0.429 0.000 0.437 13 T N -6.681 107.554 114.554 -0.532 0.000 8.945 13 T HA -0.133 2.332 4.350 -3.141 0.000 0.319 13 T C -0.804 173.506 174.700 -0.649 0.000 2.021 13 T CA 1.836 63.172 62.100 -1.272 0.000 3.426 13 T CB -1.109 67.323 68.868 -0.727 0.000 1.534 13 T HN -0.273 7.791 8.240 -0.294 0.000 0.305 14 E N 4.191 124.201 120.200 -0.315 0.000 1.999 14 E HA 0.027 4.258 4.350 -0.199 0.000 0.296 14 E C -1.403 175.093 176.600 -0.174 0.000 1.187 14 E CA 0.176 56.456 56.400 -0.200 0.000 1.229 14 E CB -1.129 28.488 29.700 -0.139 0.000 1.131 14 E HN 0.297 8.507 8.360 -0.251 0.000 0.478 15 S N -0.342 115.246 115.700 -0.186 0.000 2.578 15 S HA 0.092 4.357 4.470 -0.342 0.000 0.272 15 S C -0.688 173.787 174.600 -0.208 0.000 1.145 15 S CA -0.670 57.389 58.200 -0.235 0.000 0.835 15 S CB 1.404 64.557 63.200 -0.078 0.000 1.104 15 S HN -0.495 7.666 8.310 -0.190 0.035 0.458 16 Y N 3.769 123.689 120.300 -0.633 0.000 2.466 16 Y HA 0.098 4.483 4.550 -0.275 0.000 0.272 16 Y C -0.914 174.775 175.900 -0.351 0.000 1.169 16 Y CA 0.358 58.140 58.100 -0.530 0.000 1.285 16 Y CB 0.575 38.624 38.460 -0.686 0.000 1.078 16 Y HN 0.422 8.215 8.280 -0.812 0.000 0.523 17 W N -2.403 118.879 121.300 -0.029 0.000 2.771 17 W HA 0.155 4.768 4.660 -0.079 0.000 0.412 17 W C -1.441 175.139 176.519 0.101 0.000 0.965 17 W CA -1.939 55.394 57.345 -0.021 0.000 2.045 17 W CB -0.318 29.093 29.460 -0.083 0.000 1.176 17 W HN -0.607 7.334 8.180 -0.283 0.070 0.634 18 Y N 3.544 123.892 120.300 0.080 0.000 2.650 18 Y HA -0.291 4.317 4.550 0.097 0.000 0.342 18 Y C 1.306 177.237 175.900 0.053 0.000 1.110 18 Y CA 1.099 59.238 58.100 0.066 0.000 1.438 18 Y CB -0.882 37.593 38.460 0.025 0.000 1.181 18 Y HN -0.602 7.752 8.280 0.226 0.061 0.526 19 G N 8.002 116.721 108.800 -0.135 0.000 2.131 19 G HA2 -0.508 3.298 3.960 -0.257 0.000 0.223 19 G HA3 -0.508 3.316 3.960 -0.227 0.000 0.223 19 G C -1.857 173.017 174.900 -0.044 0.000 0.990 19 G CA -0.225 44.759 45.100 -0.194 0.000 0.671 19 G HN 0.537 8.825 8.290 -0.003 0.000 0.521 20 D N -1.002 119.432 120.400 0.057 0.000 2.326 20 D HA 0.399 5.065 4.640 0.042 0.000 0.248 20 D C -2.087 174.257 176.300 0.072 0.000 1.001 20 D CA -1.612 52.442 54.000 0.090 0.000 0.961 20 D CB 2.420 43.339 40.800 0.199 0.000 1.183 20 D HN -0.669 7.774 8.370 0.123 0.000 0.502 21 V N -0.548 119.380 119.914 0.024 0.000 3.177 21 V HA 0.576 4.805 4.120 -0.049 -0.139 0.319 21 V C -0.535 175.485 176.094 -0.124 0.000 1.125 21 V CA -2.490 59.783 62.300 -0.044 0.000 1.029 21 V CB 3.964 35.752 31.823 -0.058 0.000 1.119 21 V HN 0.139 8.340 8.190 0.018 0.000 0.452 22 G N 0.143 108.808 108.800 -0.224 0.000 2.559 22 G HA2 0.224 3.987 3.960 -0.674 0.000 0.291 22 G HA3 0.224 3.983 3.960 -0.335 0.000 0.291 22 G C -2.471 172.259 174.900 -0.284 0.000 1.424 22 G CA -0.449 44.419 45.100 -0.387 0.000 0.786 22 G HN -0.096 8.089 8.290 -0.175 0.000 0.485 23 T N 1.628 116.012 114.554 -0.283 0.000 2.743 23 T HA -0.013 4.253 4.350 -0.140 0.000 0.293 23 T C -0.632 173.974 174.700 -0.158 0.000 0.945 23 T CA 0.450 62.442 62.100 -0.180 0.000 1.030 23 T CB 0.731 69.511 68.868 -0.147 0.000 0.912 23 T HN 0.151 8.182 8.240 -0.348 0.000 0.483 24 V N 9.010 128.864 119.914 -0.100 0.000 2.266 24 V HA -0.168 4.106 4.120 -0.040 -0.178 0.240 24 V C -0.275 175.802 176.094 -0.029 0.000 1.225 24 V CA -0.756 61.514 62.300 -0.051 0.000 1.237 24 V CB -0.392 31.413 31.823 -0.030 0.000 1.343 24 V HN 0.713 8.847 8.190 -0.093 0.000 0.496 25 A N 9.380 132.182 122.820 -0.030 0.000 3.019 25 A HA 0.184 4.639 4.320 -0.017 -0.145 0.262 25 A C -1.539 176.052 177.584 0.013 0.000 1.509 25 A CA -0.680 51.348 52.037 -0.015 0.000 1.159 25 A CB -1.930 17.054 19.000 -0.026 0.000 1.042 25 A HN -0.227 7.894 8.150 -0.049 0.000 0.641 26 S N -0.752 114.963 115.700 0.025 0.000 2.324 26 S HA -0.130 4.374 4.470 0.058 0.000 0.210 26 S C 1.188 175.808 174.600 0.033 0.000 1.027 26 S CA 2.540 60.767 58.200 0.044 0.000 0.945 26 S CB 0.906 64.139 63.200 0.055 0.000 0.908 26 S HN -0.500 7.686 8.310 0.015 0.133 0.496 27 V N -2.301 117.626 119.914 0.023 0.000 3.513 27 V HA -0.035 4.099 4.120 0.024 0.000 0.311 27 V C -0.520 175.582 176.094 0.014 0.000 1.218 27 V CA 0.215 62.527 62.300 0.019 0.000 1.266 27 V CB -2.031 29.800 31.823 0.014 0.000 1.074 27 V HN 0.311 8.512 8.190 0.019 0.000 0.421 28 E N 0.234 120.443 120.200 0.015 0.000 2.290 28 E HA 0.188 4.544 4.350 0.010 0.000 0.195 28 E C 0.845 177.454 176.600 0.016 0.000 0.938 28 E CA 0.629 57.036 56.400 0.012 0.000 1.018 28 E CB 0.744 30.449 29.700 0.008 0.000 1.042 28 E HN -0.140 8.068 8.360 0.019 0.163 0.483 29 K N -2.648 117.764 120.400 0.021 0.000 2.399 29 K HA 0.160 4.492 4.320 0.021 0.000 0.196 29 K C 1.216 177.836 176.600 0.032 0.000 1.117 29 K CA 0.429 56.731 56.287 0.024 0.000 0.965 29 K CB 1.304 33.818 32.500 0.023 0.000 0.983 29 K HN -0.498 7.765 8.250 0.022 0.000 0.531 30 S N 2.495 118.219 115.700 0.040 0.000 2.767 30 S HA 0.036 4.541 4.470 0.058 0.000 0.253 30 S C 0.388 175.018 174.600 0.051 0.000 1.082 30 S CA 0.166 58.399 58.200 0.055 0.000 1.148 30 S CB -0.015 63.230 63.200 0.074 0.000 0.808 30 S HN 0.313 8.548 8.310 0.038 0.098 0.466 31 G N 1.151 109.974 108.800 0.037 0.000 3.353 31 G HA2 -0.005 3.969 3.960 0.024 0.000 0.247 31 G HA3 -0.005 3.972 3.960 0.029 0.000 0.247 31 G C -1.339 173.580 174.900 0.031 0.000 1.025 31 G CA 0.025 45.143 45.100 0.030 0.000 1.863 31 G HN 0.502 8.687 8.290 0.034 0.125 0.635 32 I N -1.651 118.944 120.570 0.042 0.000 3.767 32 I HA 0.208 4.400 4.170 0.037 0.000 0.276 32 I C 0.492 176.639 176.117 0.050 0.000 1.128 32 I CA -1.465 59.863 61.300 0.048 0.000 1.212 32 I CB 0.990 39.026 38.000 0.060 0.000 1.369 32 I HN -0.427 7.715 8.210 0.050 0.098 0.459 33 L N 0.416 121.682 121.223 0.071 0.000 2.046 33 L HA -0.171 4.179 4.340 0.018 0.000 0.208 33 L C -0.305 176.593 176.870 0.046 0.000 1.077 33 L CA 2.003 56.885 54.840 0.070 0.000 0.747 33 L CB 0.078 42.211 42.059 0.123 0.000 0.896 33 L HN 0.068 8.345 8.230 0.079 0.000 0.432 34 Y N -2.974 117.342 120.300 0.027 0.000 2.352 34 Y HA 0.332 4.906 4.550 0.042 0.000 0.339 34 Y C -1.715 174.215 175.900 0.050 0.000 0.992 34 Y CA -3.353 54.770 58.100 0.038 0.000 1.100 34 Y CB 0.834 39.312 38.460 0.031 0.000 1.192 34 Y HN -0.479 7.957 8.280 0.260 0.000 0.458 35 P HA 0.128 4.730 4.420 0.081 -0.133 0.215 35 P C -1.109 176.277 177.300 0.143 0.000 1.157 35 P CA 0.996 64.160 63.100 0.106 0.000 0.869 35 P CB 1.250 32.986 31.700 0.060 0.000 0.781 36 V N -0.150 119.887 119.914 0.205 0.000 2.311 36 V HA 0.231 4.437 4.120 0.144 0.000 0.275 36 V C -1.344 174.913 176.094 0.271 0.000 1.022 36 V CA -1.000 61.426 62.300 0.210 0.000 0.830 36 V CB 0.105 32.050 31.823 0.203 0.000 1.012 36 V HN -0.365 7.975 8.190 0.250 0.000 0.452 37 I N 9.211 129.889 120.570 0.180 0.000 2.416 37 I HA 0.035 4.429 4.170 0.207 -0.100 0.288 37 I C -0.907 175.293 176.117 0.137 0.000 1.051 37 I CA 0.531 61.930 61.300 0.166 0.000 1.375 37 I CB 0.435 38.487 38.000 0.088 0.000 1.407 37 I HN 0.475 8.761 8.210 0.127 0.000 0.516 38 V N 5.881 125.904 119.914 0.183 0.000 3.046 38 V HA 0.459 4.729 4.120 -0.108 -0.215 0.316 38 V C -1.138 174.743 176.094 -0.356 0.000 1.104 38 V CA -3.066 59.197 62.300 -0.062 0.000 1.006 38 V CB 4.473 36.283 31.823 -0.021 0.000 1.058 38 V HN 0.659 9.055 8.190 0.342 0.000 0.440 39 R N 1.328 121.461 120.500 -0.612 0.000 2.490 39 R HA 0.135 4.308 4.340 -0.442 -0.098 0.278 39 R C -1.203 174.176 176.300 -1.536 0.000 1.069 39 R CA -0.109 55.569 56.100 -0.704 0.000 1.080 39 R CB 1.401 31.443 30.300 -0.431 0.000 1.030 39 R HN -0.098 7.847 8.270 -0.498 0.026 0.491 40 F N 2.552 122.343 119.950 -0.265 0.000 2.557 40 F HA 0.308 4.617 4.527 -0.364 0.000 0.316 40 F C -0.224 175.501 175.800 -0.125 0.000 1.141 40 F CA -0.403 57.373 58.000 -0.373 0.000 0.922 40 F CB 3.137 41.620 39.000 -0.860 0.000 1.194 40 F HN 0.022 8.333 8.300 -0.459 -0.287 0.443 41 D N 1.123 121.546 120.400 0.039 0.000 2.323 41 D HA 0.045 4.779 4.640 0.156 0.000 0.209 41 D C 0.285 176.786 176.300 0.336 0.000 0.973 41 D CA 2.141 56.234 54.000 0.155 0.000 0.874 41 D CB 0.743 41.602 40.800 0.099 0.000 0.930 41 D HN 0.606 8.977 8.370 0.002 0.000 0.521 42 R N 0.006 120.720 120.500 0.357 0.000 2.664 42 R HA 0.356 5.000 4.340 0.507 0.000 0.281 42 R C -0.909 175.678 176.300 0.479 0.000 1.383 42 R CA -1.317 55.049 56.100 0.444 0.000 1.563 42 R CB -1.004 29.537 30.300 0.401 0.000 1.131 42 R HN -0.064 8.359 8.270 0.319 0.038 0.599 43 V N -1.245 118.701 119.914 0.053 0.000 3.415 43 V HA 0.022 4.373 4.120 0.384 0.000 0.325 43 V C -0.712 175.239 176.094 -0.238 0.000 1.313 43 V CA -0.831 61.474 62.300 0.010 0.000 1.228 43 V CB 0.024 31.827 31.823 -0.032 0.000 1.131 43 V HN -0.509 7.562 8.190 -0.198 0.000 0.433 44 N N -2.445 116.105 118.700 -0.250 0.000 2.614 44 N HA -0.355 4.344 4.740 -0.069 0.000 0.276 44 N C -0.160 175.207 175.510 -0.239 0.000 1.119 44 N CA 0.233 53.158 53.050 -0.210 0.000 0.742 44 N CB -2.207 36.132 38.487 -0.246 0.000 0.900 44 N HN -0.208 8.039 8.380 -0.024 0.119 0.549 45 Y N -1.113 119.252 120.300 0.108 0.000 2.844 45 Y HA -0.110 4.638 4.550 0.083 -0.148 0.367 45 Y C 0.548 176.488 175.900 0.067 0.000 1.133 45 Y CA -0.008 58.144 58.100 0.086 0.000 1.424 45 Y CB -1.930 36.585 38.460 0.091 0.000 1.503 45 Y HN 0.284 8.230 8.280 -0.557 0.000 0.458 46 N N 3.040 121.805 118.700 0.109 0.000 3.105 46 N HA 0.132 4.942 4.740 0.117 0.000 0.256 46 N C 0.349 175.912 175.510 0.089 0.000 1.174 46 N CA -0.871 52.233 53.050 0.089 0.000 1.030 46 N CB -1.404 37.103 38.487 0.033 0.000 1.305 46 N HN 0.010 8.287 8.380 0.029 0.121 0.509 47 G N 1.746 110.624 108.800 0.130 0.000 2.532 47 G HA2 -0.368 3.685 3.960 0.154 0.000 0.222 47 G HA3 -0.368 3.659 3.960 0.112 0.000 0.222 47 G C 0.706 175.715 174.900 0.181 0.000 1.102 47 G CA 2.146 47.330 45.100 0.141 0.000 0.742 47 G HN 0.114 8.491 8.290 0.144 0.000 0.577 48 F N -1.612 118.345 119.950 0.012 0.000 2.695 48 F HA 0.127 4.656 4.527 0.004 0.000 0.303 48 F C -0.204 175.591 175.800 -0.008 0.000 1.091 48 F CA -0.827 57.175 58.000 0.003 0.000 1.300 48 F CB 0.761 39.764 39.000 0.005 0.000 1.071 48 F HN -0.418 7.980 8.300 0.253 0.054 0.578 49 S N -0.925 114.729 115.700 -0.077 0.000 2.620 49 S HA 0.121 4.467 4.470 -0.207 0.000 0.234 49 S C 0.591 175.114 174.600 -0.128 0.000 1.064 49 S CA 0.722 58.843 58.200 -0.131 0.000 0.920 49 S CB 1.978 65.131 63.200 -0.078 0.000 0.826 49 S HN -0.122 8.117 8.310 0.025 0.086 0.557 50 G N 0.493 109.246 108.800 -0.078 0.000 2.543 50 G HA2 0.293 4.211 3.960 -0.070 0.000 0.202 50 G HA3 0.293 4.205 3.960 -0.081 0.000 0.202 50 G C -1.749 173.135 174.900 -0.028 0.000 1.897 50 G CA 0.159 45.218 45.100 -0.067 0.000 0.726 50 G HN -0.174 8.090 8.290 -0.043 0.000 0.804 51 S N -1.635 114.062 115.700 -0.004 0.000 2.655 51 S HA 0.210 4.715 4.470 0.059 0.000 0.266 51 S C -1.138 173.500 174.600 0.063 0.000 1.149 51 S CA -0.661 57.562 58.200 0.038 0.000 0.818 51 S CB 1.421 64.643 63.200 0.037 0.000 1.130 51 S HN -0.134 8.163 8.310 -0.023 0.000 0.476 52 A N 1.492 124.390 122.820 0.131 0.000 2.303 52 A HA 0.285 4.823 4.320 0.362 0.000 0.217 52 A C 0.028 177.773 177.584 0.269 0.000 1.205 52 A CA 0.330 52.526 52.037 0.266 0.000 0.875 52 A CB 0.015 19.167 19.000 0.253 0.000 0.910 52 A HN 0.350 8.569 8.150 0.115 0.000 0.501 53 S N -0.719 115.070 115.700 0.148 0.000 2.941 53 S HA 0.193 4.766 4.470 0.170 0.000 0.248 53 S C 0.851 175.501 174.600 0.084 0.000 0.962 53 S CA -0.067 58.211 58.200 0.130 0.000 1.092 53 S CB 0.339 63.601 63.200 0.103 0.000 1.113 53 S HN -0.651 7.672 8.310 0.107 0.051 0.512 54 G N 1.752 110.589 108.800 0.062 0.000 2.620 54 G HA2 0.100 4.077 3.960 0.028 0.000 0.200 54 G HA3 0.100 4.084 3.960 0.040 0.000 0.200 54 G C -0.603 174.334 174.900 0.061 0.000 1.710 54 G CA 0.159 45.286 45.100 0.045 0.000 0.919 54 G HN -0.196 8.124 8.290 0.050 0.000 0.455 55 V N 1.620 121.583 119.914 0.082 0.000 2.240 55 V HA 0.156 4.335 4.120 0.099 0.000 0.265 55 V C -1.398 174.800 176.094 0.174 0.000 1.073 55 V CA -1.295 61.080 62.300 0.124 0.000 0.857 55 V CB -1.137 30.765 31.823 0.131 0.000 1.114 55 V HN 0.188 8.422 8.190 0.074 0.000 0.469 56 N N 5.788 124.564 118.700 0.126 0.000 2.387 56 N HA -0.036 4.787 4.740 0.138 0.000 0.176 56 N C -0.772 174.782 175.510 0.073 0.000 1.022 56 N CA 0.814 53.925 53.050 0.102 0.000 0.883 56 N CB 1.628 40.153 38.487 0.064 0.000 1.019 56 N HN -0.308 8.131 8.380 0.098 0.000 0.435 57 T N -1.315 113.283 114.554 0.074 0.000 2.743 57 T HA 0.210 4.812 4.350 0.045 -0.225 0.292 57 T C -1.166 173.601 174.700 0.111 0.000 0.972 57 T CA -1.075 61.065 62.100 0.066 0.000 0.967 57 T CB 0.390 69.279 68.868 0.035 0.000 0.926 57 T HN -0.359 7.926 8.240 0.075 0.000 0.459 58 N N 3.675 122.476 118.700 0.170 0.000 2.324 58 N HA 0.090 4.866 4.740 0.060 0.000 0.285 58 N C -2.146 173.431 175.510 0.112 0.000 1.076 58 N CA -0.174 52.948 53.050 0.122 0.000 0.864 58 N CB 4.040 42.603 38.487 0.128 0.000 1.632 58 N HN -0.273 8.236 8.380 0.215 0.000 0.478 59 N N 3.376 122.071 118.700 -0.008 0.000 2.408 59 N HA 0.060 4.979 4.740 0.170 -0.077 0.257 59 N C -0.860 174.606 175.510 -0.072 0.000 1.064 59 N CA -0.347 52.726 53.050 0.039 0.000 0.952 59 N CB 0.078 38.583 38.487 0.030 0.000 1.093 59 N HN 0.208 8.559 8.380 -0.047 0.000 0.490 60 F N 3.933 124.009 119.950 0.211 0.000 2.518 60 F HA 0.063 4.733 4.527 0.239 0.000 0.338 60 F C -1.059 174.929 175.800 0.313 0.000 1.065 60 F CA -0.797 57.350 58.000 0.247 0.000 1.012 60 F CB 3.111 42.237 39.000 0.210 0.000 1.297 60 F HN 0.745 9.201 8.300 0.487 0.136 0.489 61 A N -0.860 122.274 122.820 0.524 0.000 2.322 61 A HA 0.486 4.922 4.320 0.192 0.000 0.327 61 A C 0.288 178.021 177.584 0.249 0.000 1.394 61 A CA -1.819 50.402 52.037 0.308 0.000 0.921 61 A CB -0.424 18.735 19.000 0.264 0.000 1.153 61 A HN 0.396 9.182 8.150 0.566 -0.296 0.523 62 E N 5.095 125.396 120.200 0.169 0.000 2.469 62 E HA -0.635 3.771 4.350 0.093 0.000 0.232 62 E C 0.978 177.623 176.600 0.074 0.000 1.143 62 E CA 3.373 59.831 56.400 0.098 0.000 0.906 62 E CB -0.815 28.920 29.700 0.057 0.000 0.762 62 E HN 0.851 9.311 8.360 0.167 0.000 0.461 63 N N -3.308 115.440 118.700 0.081 0.000 2.205 63 N HA -0.254 4.517 4.740 0.051 0.000 0.186 63 N C 0.618 176.180 175.510 0.086 0.000 1.015 63 N CA 2.124 55.216 53.050 0.071 0.000 0.862 63 N CB -0.534 37.994 38.487 0.068 0.000 0.986 63 N HN 0.313 8.692 8.380 0.088 0.054 0.429 64 E N -2.898 117.376 120.200 0.123 0.000 2.437 64 E HA 0.181 4.602 4.350 0.118 0.000 0.195 64 E C -2.238 174.399 176.600 0.061 0.000 1.029 64 E CA -0.474 56.006 56.400 0.134 0.000 0.948 64 E CB 0.363 30.195 29.700 0.221 0.000 1.082 64 E HN -0.113 8.312 8.360 0.157 0.029 0.456 65 L N -0.382 120.854 121.223 0.022 0.000 2.441 65 L HA 0.490 4.989 4.340 -0.081 -0.207 0.270 65 L C -1.143 175.715 176.870 -0.020 0.000 0.973 65 L CA -0.819 53.996 54.840 -0.041 0.000 0.842 65 L CB 2.137 44.159 42.059 -0.061 0.000 1.239 65 L HN -0.481 7.603 8.230 0.046 0.174 0.406 66 E N 2.772 122.955 120.200 -0.029 0.000 2.179 66 E HA 0.340 4.682 4.350 -0.013 0.000 0.275 66 E C -0.799 175.782 176.600 -0.032 0.000 0.945 66 E CA -2.337 54.050 56.400 -0.021 0.000 0.792 66 E CB 2.595 32.285 29.700 -0.017 0.000 1.125 66 E HN -0.316 8.020 8.360 -0.039 0.000 0.397 67 L N 4.245 125.452 121.223 -0.025 0.000 2.525 67 L HA -0.284 4.037 4.340 -0.032 0.000 0.278 67 L C -0.140 176.713 176.870 -0.029 0.000 1.218 67 L CA 2.241 57.064 54.840 -0.027 0.000 0.878 67 L CB 0.480 42.528 42.059 -0.019 0.000 1.127 67 L HN 0.608 8.827 8.230 -0.018 0.000 0.492 68 V N 2.649 122.542 119.914 -0.034 0.000 3.165 68 V HA 0.184 4.287 4.120 -0.028 0.000 0.231 68 V C -1.138 174.938 176.094 -0.031 0.000 1.365 68 V CA 0.774 63.054 62.300 -0.033 0.000 1.286 68 V CB 1.821 33.620 31.823 -0.039 0.000 1.081 68 V HN 0.207 8.375 8.190 -0.037 0.000 0.477 69 Q N 0.877 120.657 119.800 -0.034 0.000 2.314 69 Q HA 0.144 4.467 4.340 -0.028 0.000 0.259 69 Q C -0.627 175.358 176.000 -0.025 0.000 0.951 69 Q CA -1.439 54.345 55.803 -0.031 0.000 0.909 69 Q CB 1.460 30.176 28.738 -0.037 0.000 1.236 69 Q HN -0.536 7.711 8.270 -0.038 0.000 0.444 70 A N 8.042 130.850 122.820 -0.021 0.000 2.900 70 A HA -0.035 4.275 4.320 -0.016 0.000 0.246 70 A C -1.093 176.481 177.584 -0.017 0.000 1.725 70 A CA -0.145 51.882 52.037 -0.017 0.000 1.400 70 A CB -1.550 17.441 19.000 -0.015 0.000 0.973 70 A HN 0.980 9.117 8.150 -0.021 0.000 0.635 71 A N 0.683 123.492 122.820 -0.019 0.000 3.118 71 A HA 0.079 4.388 4.320 -0.018 0.000 0.256 71 A C -1.558 176.017 177.584 -0.015 0.000 1.667 71 A CA -0.971 51.054 52.037 -0.019 0.000 1.338 71 A CB -1.273 17.712 19.000 -0.023 0.000 1.127 71 A HN -0.062 7.976 8.150 -0.021 0.099 0.634 72 A N 0.917 123.730 122.820 -0.012 0.000 2.260 72 A HA 0.163 4.478 4.320 -0.009 0.000 0.312 72 A C -0.847 176.732 177.584 -0.009 0.000 1.321 72 A CA -0.882 51.149 52.037 -0.010 0.000 0.928 72 A CB 0.746 19.741 19.000 -0.009 0.000 1.158 72 A HN -0.438 7.627 8.150 -0.013 0.078 0.542 73 K N 0.000 120.395 120.400 -0.008 0.000 2.780 73 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 73 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 73 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 73 K HN 0.000 8.245 8.250 -0.008 0.000 0.543