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 2hfq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIHVYDTYV KAKDGHVMHF DVFTDVRDDK KAIEFAKQWL SSIGEEGATV DATA SEQUENCE TSEECRFCHS EKAPDEVIEA IKQNGYFIYK MEGCN 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 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 Q N 5.324 125.130 119.800 0.011 0.000 2.340 2 Q HA 0.389 4.895 4.340 0.066 -0.127 0.259 2 Q C -0.802 175.202 176.000 0.008 0.000 0.964 2 Q CA -1.188 54.651 55.803 0.058 0.000 0.900 2 Q CB 0.730 29.559 28.738 0.151 0.000 1.228 2 Q HN 0.300 8.571 8.270 0.002 0.000 0.449 3 I N 0.949 121.562 120.570 0.072 0.000 2.396 3 I HA 0.165 4.355 4.170 0.034 0.000 0.289 3 I C -1.140 175.147 176.117 0.283 0.000 1.056 3 I CA -0.885 60.492 61.300 0.128 0.000 1.365 3 I CB 0.074 38.179 38.000 0.175 0.000 1.407 3 I HN -0.338 7.920 8.210 0.080 0.000 0.509 4 H N 7.876 127.115 119.070 0.281 0.000 2.782 4 H HA 0.175 4.876 4.556 0.241 0.000 0.285 4 H C 0.063 175.479 175.328 0.147 0.000 1.093 4 H CA -1.608 54.611 56.048 0.286 0.000 1.410 4 H CB 0.286 30.313 29.762 0.442 0.000 1.439 4 H HN 0.547 8.902 8.280 0.125 0.000 0.469 5 V N 6.778 126.642 119.914 -0.084 0.000 2.356 5 V HA -0.173 3.794 4.120 -0.255 0.000 0.258 5 V C -1.453 174.379 176.094 -0.437 0.000 1.065 5 V CA 0.346 62.444 62.300 -0.337 0.000 0.935 5 V CB -0.591 30.888 31.823 -0.573 0.000 1.061 5 V HN 0.639 8.704 8.190 -0.207 0.000 0.484 6 Y N 8.365 128.594 120.300 -0.118 0.000 2.595 6 Y HA 0.274 4.965 4.550 0.020 -0.129 0.336 6 Y C -0.627 175.138 175.900 -0.224 0.000 0.996 6 Y CA -1.241 56.827 58.100 -0.053 0.000 1.260 6 Y CB 0.365 38.863 38.460 0.063 0.000 1.108 6 Y HN 0.489 8.822 8.280 0.089 0.000 0.509 7 D N 6.235 126.527 120.400 -0.180 0.000 2.363 7 D HA -0.072 4.290 4.640 -0.463 0.000 0.263 7 D C -0.956 175.130 176.300 -0.357 0.000 1.258 7 D CA 0.518 54.312 54.000 -0.344 0.000 0.907 7 D CB 0.670 41.294 40.800 -0.293 0.000 1.107 7 D HN 0.009 8.264 8.370 -0.192 0.000 0.495 8 T N 8.559 122.763 114.554 -0.584 0.000 2.771 8 T HA 0.390 4.719 4.350 -0.273 -0.142 0.281 8 T C -1.008 173.293 174.700 -0.665 0.000 0.982 8 T CA -0.575 61.173 62.100 -0.587 0.000 0.978 8 T CB 1.418 69.803 68.868 -0.805 0.000 0.930 8 T HN 0.765 8.462 8.240 -0.718 0.113 0.447 9 Y N 6.798 126.997 120.300 -0.168 0.000 2.385 9 Y HA 0.070 4.616 4.550 -0.007 0.000 0.341 9 Y C -0.233 175.642 175.900 -0.042 0.000 0.965 9 Y CA -0.160 57.905 58.100 -0.058 0.000 1.180 9 Y CB 0.411 38.864 38.460 -0.012 0.000 1.139 9 Y HN 0.716 8.926 8.280 0.066 0.110 0.502 10 V N 6.190 126.186 119.914 0.136 0.000 2.326 10 V HA 0.220 4.441 4.120 0.169 0.000 0.281 10 V C -1.222 174.995 176.094 0.205 0.000 1.015 10 V CA -1.287 61.135 62.300 0.203 0.000 0.823 10 V CB 1.887 33.924 31.823 0.357 0.000 1.009 10 V HN 0.748 9.000 8.190 0.103 0.000 0.436 11 K N 9.238 129.727 120.400 0.149 0.000 2.262 11 K HA 0.165 4.568 4.320 0.137 0.000 0.288 11 K C -1.398 175.258 176.600 0.093 0.000 1.090 11 K CA -0.650 55.708 56.287 0.117 0.000 0.918 11 K CB -0.553 31.993 32.500 0.076 0.000 1.139 11 K HN 0.435 8.763 8.250 0.130 0.000 0.462 12 A N 4.789 127.666 122.820 0.095 0.000 2.322 12 A HA 0.132 4.472 4.320 0.033 0.000 0.269 12 A C 0.049 177.647 177.584 0.023 0.000 1.094 12 A CA -0.360 51.701 52.037 0.040 0.000 0.807 12 A CB 0.939 19.935 19.000 -0.006 0.000 1.047 12 A HN -0.195 8.034 8.150 0.132 0.000 0.487 13 K N 0.800 121.201 120.400 0.001 0.000 1.967 13 K HA -0.145 4.181 4.320 0.011 0.000 0.212 13 K C 0.536 177.135 176.600 -0.001 0.000 1.044 13 K CA 2.472 58.760 56.287 0.002 0.000 0.942 13 K CB 0.086 32.582 32.500 -0.006 0.000 0.726 13 K HN 0.533 8.778 8.250 -0.010 0.000 0.440 14 D N -4.783 115.607 120.400 -0.017 0.000 2.479 14 D HA 0.045 4.687 4.640 0.002 0.000 0.216 14 D C 0.924 177.205 176.300 -0.032 0.000 1.110 14 D CA -0.067 53.924 54.000 -0.014 0.000 0.841 14 D CB 0.367 41.158 40.800 -0.014 0.000 1.040 14 D HN -0.200 8.152 8.370 -0.031 0.000 0.505 15 G N 1.304 110.051 108.800 -0.089 0.000 2.616 15 G HA2 -0.144 3.720 3.960 -0.159 0.000 0.215 15 G HA3 -0.144 3.609 3.960 -0.344 0.000 0.215 15 G C -1.152 173.650 174.900 -0.163 0.000 1.284 15 G CA 0.834 45.808 45.100 -0.211 0.000 0.823 15 G HN 0.060 8.300 8.290 -0.084 0.000 0.569 16 H N -3.500 115.599 119.070 0.048 0.000 3.057 16 H HA -0.023 4.564 4.556 0.052 0.000 0.308 16 H C -2.227 173.153 175.328 0.087 0.000 1.276 16 H CA -1.609 54.476 56.048 0.061 0.000 1.325 16 H CB 0.647 30.447 29.762 0.062 0.000 1.963 16 H HN -0.590 7.559 8.280 -0.218 0.000 0.524 17 V N 2.278 122.350 119.914 0.263 0.000 2.452 17 V HA -0.235 4.010 4.120 0.208 0.000 0.286 17 V C 0.112 176.389 176.094 0.305 0.000 0.995 17 V CA 1.048 63.487 62.300 0.232 0.000 1.116 17 V CB -0.550 31.371 31.823 0.163 0.000 0.954 17 V HN 0.375 8.693 8.190 0.212 0.000 0.473 18 M N 8.771 128.585 119.600 0.355 0.000 2.618 18 M HA -0.004 4.739 4.480 0.439 0.000 0.322 18 M C -1.409 175.095 176.300 0.340 0.000 1.471 18 M CA -1.569 54.001 55.300 0.450 0.000 1.450 18 M CB -2.417 30.535 32.600 0.586 0.000 1.444 18 M HN 0.890 9.277 8.290 0.311 0.089 0.471 19 H N 7.434 126.564 119.070 0.100 0.000 2.787 19 H HA 0.547 5.083 4.556 -0.348 -0.189 0.275 19 H C -1.583 173.702 175.328 -0.071 0.000 1.183 19 H CA -2.209 53.759 56.048 -0.133 0.000 1.290 19 H CB 0.797 30.492 29.762 -0.112 0.000 1.438 19 H HN -0.169 8.284 8.280 0.288 0.000 0.487 20 F N 3.721 123.505 119.950 -0.276 0.000 2.588 20 F HA 0.623 4.963 4.527 -0.312 0.000 0.314 20 F C -2.778 172.793 175.800 -0.382 0.000 1.069 20 F CA -2.751 55.063 58.000 -0.310 0.000 0.931 20 F CB 2.928 41.787 39.000 -0.235 0.000 1.260 20 F HN 0.073 7.852 8.300 -0.869 0.000 0.465 21 D N -0.558 119.719 120.400 -0.205 0.000 2.192 21 D HA 0.409 5.021 4.640 -0.374 -0.196 0.246 21 D C -0.760 175.355 176.300 -0.310 0.000 1.042 21 D CA -1.650 52.138 54.000 -0.353 0.000 0.847 21 D CB 2.193 42.692 40.800 -0.503 0.000 1.186 21 D HN -0.038 8.279 8.370 -0.088 0.000 0.461 22 V N 0.948 120.749 119.914 -0.188 0.000 2.348 22 V HA 0.130 4.312 4.120 -0.091 -0.116 0.270 22 V C -0.636 175.451 176.094 -0.011 0.000 1.037 22 V CA -0.816 61.452 62.300 -0.054 0.000 0.872 22 V CB -0.420 31.457 31.823 0.091 0.000 1.002 22 V HN 0.764 8.750 8.190 -0.136 0.123 0.464 23 F N 9.387 129.456 119.950 0.198 0.000 2.438 23 F HA 0.274 5.067 4.527 0.199 -0.146 0.360 23 F C -0.576 175.362 175.800 0.230 0.000 1.118 23 F CA -0.204 57.925 58.000 0.215 0.000 1.164 23 F CB -0.067 39.068 39.000 0.224 0.000 1.131 23 F HN 1.084 9.476 8.300 0.155 0.000 0.527 24 T N 3.524 118.328 114.554 0.416 0.000 2.864 24 T HA 0.379 4.878 4.350 0.250 0.000 0.299 24 T C -1.590 173.203 174.700 0.156 0.000 1.166 24 T CA -1.823 60.463 62.100 0.309 0.000 1.007 24 T CB 2.809 71.901 68.868 0.373 0.000 1.219 24 T HN -0.119 8.400 8.240 0.465 0.000 0.506 25 D N 4.078 124.517 120.400 0.065 0.000 2.346 25 D HA 0.184 4.578 4.640 -0.411 0.000 0.206 25 D C 0.203 176.517 176.300 0.023 0.000 1.001 25 D CA -0.340 53.587 54.000 -0.121 0.000 0.871 25 D CB 0.934 41.712 40.800 -0.036 0.000 0.943 25 D HN 0.323 8.763 8.370 0.117 0.000 0.518 26 V N -0.415 119.649 119.914 0.250 0.000 2.686 26 V HA -0.087 4.186 4.120 0.255 0.000 0.295 26 V C 0.881 177.273 176.094 0.497 0.000 1.055 26 V CA 0.373 62.867 62.300 0.322 0.000 1.050 26 V CB 0.713 32.730 31.823 0.323 0.000 0.984 26 V HN -0.647 7.660 8.190 0.269 0.044 0.482 27 R N 2.797 123.493 120.500 0.326 0.000 2.515 27 R HA 0.085 4.563 4.340 0.230 0.000 0.294 27 R C -1.319 175.011 176.300 0.050 0.000 1.021 27 R CA -0.559 55.641 56.100 0.167 0.000 1.081 27 R CB -0.294 30.014 30.300 0.013 0.000 1.263 27 R HN 0.069 8.478 8.270 0.231 0.000 0.557 28 D N -0.581 119.831 120.400 0.021 0.000 2.280 28 D HA 0.135 4.735 4.640 -0.067 0.000 0.236 28 D C -0.071 176.095 176.300 -0.223 0.000 1.082 28 D CA -1.344 52.603 54.000 -0.088 0.000 0.834 28 D CB 1.850 42.589 40.800 -0.102 0.000 1.100 28 D HN -0.685 7.634 8.370 0.065 0.090 0.486 29 D N 7.877 128.185 120.400 -0.152 0.000 2.144 29 D HA -0.336 4.131 4.640 -0.288 0.000 0.200 29 D C 1.360 177.525 176.300 -0.224 0.000 0.978 29 D CA 3.273 57.172 54.000 -0.168 0.000 0.833 29 D CB -0.273 40.520 40.800 -0.011 0.000 0.961 29 D HN 0.504 8.822 8.370 -0.087 0.000 0.470 30 K N -0.138 120.148 120.400 -0.189 0.000 2.057 30 K HA -0.344 3.881 4.320 -0.158 0.000 0.207 30 K C 1.698 178.106 176.600 -0.320 0.000 1.049 30 K CA 2.929 59.098 56.287 -0.197 0.000 0.931 30 K CB -0.091 32.320 32.500 -0.149 0.000 0.714 30 K HN -0.566 7.735 8.250 -0.151 -0.142 0.440 31 K N -1.456 118.693 120.400 -0.418 0.000 2.097 31 K HA -0.240 3.575 4.320 -0.842 0.000 0.206 31 K C 2.264 178.342 176.600 -0.870 0.000 1.049 31 K CA 2.581 58.408 56.287 -0.765 0.000 0.933 31 K CB -0.606 31.492 32.500 -0.670 0.000 0.717 31 K HN -0.108 8.253 8.250 -0.325 -0.306 0.442 32 A N -0.167 122.294 122.820 -0.598 0.000 1.883 32 A HA -0.244 3.867 4.320 -0.347 0.000 0.217 32 A C 2.470 179.885 177.584 -0.280 0.000 1.186 32 A CA 3.103 54.841 52.037 -0.499 0.000 0.624 32 A CB -0.946 17.535 19.000 -0.863 0.000 0.822 32 A HN -0.164 7.553 8.150 -0.577 0.087 0.444 33 I N -1.534 118.887 120.570 -0.249 0.000 2.179 33 I HA -0.617 3.513 4.170 -0.067 0.000 0.242 33 I C 1.750 177.787 176.117 -0.133 0.000 1.088 33 I CA 4.404 65.625 61.300 -0.133 0.000 1.357 33 I CB -0.208 37.729 38.000 -0.105 0.000 1.051 33 I HN -0.235 7.735 8.210 -0.285 0.069 0.409 34 E N 0.684 120.730 120.200 -0.256 0.000 2.058 34 E HA -0.387 3.890 4.350 -0.123 0.000 0.194 34 E C 2.492 179.001 176.600 -0.152 0.000 0.997 34 E CA 3.617 59.876 56.400 -0.236 0.000 0.801 34 E CB -0.123 29.357 29.700 -0.368 0.000 0.746 34 E HN 0.073 8.055 8.360 -0.340 0.174 0.450 35 F N -1.576 118.228 119.950 -0.243 0.000 2.171 35 F HA -0.076 4.284 4.527 -0.528 -0.150 0.300 35 F C 2.607 178.236 175.800 -0.286 0.000 1.090 35 F CA 1.339 59.032 58.000 -0.512 0.000 1.293 35 F CB -0.961 37.508 39.000 -0.884 0.000 1.013 35 F HN 0.500 8.316 8.300 -0.617 0.113 0.486 36 A N -0.753 122.117 122.820 0.084 0.000 1.902 36 A HA -0.355 4.162 4.320 0.328 0.000 0.217 36 A C 1.993 179.761 177.584 0.307 0.000 1.181 36 A CA 3.331 55.528 52.037 0.268 0.000 0.623 36 A CB -0.812 18.358 19.000 0.283 0.000 0.818 36 A HN -0.164 7.996 8.150 0.017 0.000 0.443 37 K N -1.674 118.827 120.400 0.169 0.000 2.057 37 K HA -0.405 4.009 4.320 0.158 0.000 0.206 37 K C 2.652 179.333 176.600 0.135 0.000 1.050 37 K CA 3.711 60.080 56.287 0.135 0.000 0.935 37 K CB -0.155 32.385 32.500 0.067 0.000 0.715 37 K HN -0.044 8.264 8.250 0.096 0.000 0.439 38 Q N -0.965 118.923 119.800 0.146 0.000 2.124 38 Q HA -0.313 4.099 4.340 0.120 0.000 0.202 38 Q C 2.311 178.441 176.000 0.217 0.000 0.977 38 Q CA 3.223 59.127 55.803 0.169 0.000 0.850 38 Q CB -0.094 28.772 28.738 0.214 0.000 0.901 38 Q HN 0.221 8.565 8.270 0.123 0.000 0.429 39 W N 1.175 122.520 121.300 0.075 0.000 2.381 39 W HA -0.298 4.421 4.660 0.098 0.000 0.301 39 W C 1.432 177.951 176.519 0.001 0.000 1.205 39 W CA 4.507 61.888 57.345 0.060 0.000 1.285 39 W CB -0.018 29.466 29.460 0.040 0.000 1.133 39 W HN -0.144 8.178 8.180 0.381 0.086 0.521 40 L N -1.741 119.508 121.223 0.043 0.000 2.012 40 L HA -0.642 3.462 4.340 -0.393 0.000 0.210 40 L C 2.460 179.232 176.870 -0.163 0.000 1.073 40 L CA 3.677 58.435 54.840 -0.137 0.000 0.748 40 L CB -0.502 41.596 42.059 0.064 0.000 0.891 40 L HN 0.457 8.676 8.230 0.277 0.176 0.431 41 S N -1.867 113.798 115.700 -0.058 0.000 2.419 41 S HA -0.297 4.139 4.470 -0.057 0.000 0.233 41 S C 2.457 177.004 174.600 -0.089 0.000 1.016 41 S CA 3.484 61.653 58.200 -0.052 0.000 0.974 41 S CB -0.495 62.705 63.200 -0.001 0.000 0.786 41 S HN 0.215 8.530 8.310 0.009 0.000 0.492 42 S N 1.549 117.178 115.700 -0.118 0.000 2.345 42 S HA -0.127 4.301 4.470 -0.070 0.000 0.219 42 S C 1.669 176.135 174.600 -0.224 0.000 1.031 42 S CA 2.523 60.645 58.200 -0.131 0.000 0.984 42 S CB 0.194 63.343 63.200 -0.085 0.000 0.874 42 S HN -0.539 7.570 8.310 -0.104 0.138 0.451 43 I N -5.779 114.542 120.570 -0.415 0.000 2.617 43 I HA 0.121 4.099 4.170 -0.320 0.000 0.256 43 I C 1.189 177.137 176.117 -0.281 0.000 1.167 43 I CA 0.559 61.603 61.300 -0.427 0.000 1.469 43 I CB 0.931 38.482 38.000 -0.748 0.000 1.098 43 I HN -0.134 7.741 8.210 -0.558 0.000 0.436 44 G N -0.686 107.970 108.800 -0.241 0.000 2.192 44 G HA2 -0.293 3.595 3.960 -0.119 0.000 0.193 44 G HA3 -0.293 3.584 3.960 -0.139 0.000 0.193 44 G C -0.047 174.769 174.900 -0.139 0.000 0.999 44 G CA -0.279 44.728 45.100 -0.154 0.000 0.659 44 G HN 0.013 8.141 8.290 -0.269 0.000 0.503 45 E N 0.729 120.821 120.200 -0.180 0.000 2.354 45 E HA 0.138 4.433 4.350 -0.091 0.000 0.252 45 E C -0.637 175.927 176.600 -0.060 0.000 1.330 45 E CA -1.548 54.781 56.400 -0.119 0.000 1.658 45 E CB -0.851 28.768 29.700 -0.135 0.000 1.460 45 E HN -0.483 7.717 8.360 -0.267 0.000 0.435 46 E N 0.314 120.483 120.200 -0.053 0.000 2.427 46 E HA -0.110 4.242 4.350 0.004 0.000 0.196 46 E C 0.852 177.456 176.600 0.007 0.000 1.028 46 E CA 0.685 57.077 56.400 -0.014 0.000 0.864 46 E CB 0.162 29.849 29.700 -0.021 0.000 0.813 46 E HN -0.718 7.509 8.360 -0.069 0.091 0.514 47 G N 0.320 109.118 108.800 -0.002 0.000 3.102 47 G HA2 0.011 3.975 3.960 0.006 0.000 0.264 47 G HA3 0.011 3.969 3.960 -0.004 0.000 0.264 47 G C -2.112 172.802 174.900 0.024 0.000 0.788 47 G CA -0.178 44.925 45.100 0.006 0.000 2.029 47 G HN 0.198 8.411 8.290 -0.017 0.066 0.608 48 A N 1.853 124.697 122.820 0.039 0.000 2.604 48 A HA 0.421 4.768 4.320 0.045 0.000 0.295 48 A C -1.716 175.900 177.584 0.054 0.000 1.067 48 A CA -0.297 51.773 52.037 0.056 0.000 0.683 48 A CB 2.545 21.599 19.000 0.091 0.000 1.281 48 A HN -0.159 7.941 8.150 0.037 0.072 0.407 49 T N 2.660 117.244 114.554 0.049 0.000 2.749 49 T HA 0.253 4.625 4.350 0.036 0.000 0.287 49 T C -1.021 173.708 174.700 0.048 0.000 0.970 49 T CA -0.090 62.034 62.100 0.040 0.000 0.980 49 T CB 0.313 69.196 68.868 0.025 0.000 0.924 49 T HN 0.157 8.426 8.240 0.048 0.000 0.456 50 V N 9.180 129.123 119.914 0.047 0.000 2.328 50 V HA 0.107 4.262 4.120 0.059 0.000 0.278 50 V C -0.387 175.723 176.094 0.027 0.000 1.021 50 V CA -0.720 61.610 62.300 0.049 0.000 0.838 50 V CB 0.538 32.396 31.823 0.058 0.000 0.999 50 V HN 0.303 8.518 8.190 0.042 0.000 0.447 51 T N 3.758 118.327 114.554 0.026 0.000 2.876 51 T HA 0.313 4.666 4.350 0.006 0.000 0.277 51 T C 0.635 175.346 174.700 0.018 0.000 0.997 51 T CA -2.610 59.498 62.100 0.013 0.000 0.966 51 T CB 2.279 71.152 68.868 0.008 0.000 1.312 51 T HN -0.174 8.087 8.240 0.035 0.000 0.598 52 S N -0.153 115.554 115.700 0.011 0.000 2.474 52 S HA -0.121 4.362 4.470 0.023 0.000 0.235 52 S C 1.825 176.445 174.600 0.034 0.000 0.997 52 S CA 2.449 60.661 58.200 0.020 0.000 0.949 52 S CB -0.211 62.995 63.200 0.011 0.000 0.766 52 S HN 0.357 8.670 8.310 0.004 0.000 0.517 53 E N 0.024 120.236 120.200 0.021 0.000 2.230 53 E HA -0.085 4.271 4.350 0.010 0.000 0.192 53 E C 0.882 177.501 176.600 0.032 0.000 0.987 53 E CA 1.764 58.168 56.400 0.007 0.000 0.841 53 E CB -0.268 29.416 29.700 -0.027 0.000 0.783 53 E HN -0.654 7.666 8.360 0.012 0.047 0.481 54 E N -1.889 118.349 120.200 0.064 0.000 2.170 54 E HA -0.009 4.448 4.350 0.178 0.000 0.191 54 E C 0.234 176.953 176.600 0.197 0.000 0.981 54 E CA 0.404 56.891 56.400 0.145 0.000 0.830 54 E CB 0.592 30.353 29.700 0.102 0.000 0.775 54 E HN -0.345 7.922 8.360 0.045 0.119 0.470 55 C N -0.496 118.875 119.300 0.119 0.000 2.435 55 C HA 0.135 4.644 4.460 0.082 0.000 0.375 55 C C -0.606 174.490 174.990 0.176 0.000 1.281 55 C CA -1.224 57.862 59.018 0.112 0.000 1.963 55 C CB 0.816 28.592 27.740 0.059 0.000 2.490 55 C HN -0.387 7.894 8.230 0.085 0.000 0.557 56 R N 5.510 126.133 120.500 0.205 0.000 2.673 56 R HA 0.218 4.685 4.340 0.212 0.000 0.281 56 R C -2.304 174.131 176.300 0.224 0.000 0.991 56 R CA -1.314 54.912 56.100 0.211 0.000 0.896 56 R CB 4.038 34.468 30.300 0.217 0.000 1.201 56 R HN -0.327 8.044 8.270 0.169 0.000 0.457 57 F N 5.752 125.694 119.950 -0.012 0.000 2.426 57 F HA 0.285 4.665 4.527 -0.435 -0.115 0.348 57 F C -0.782 174.900 175.800 -0.196 0.000 1.124 57 F CA -1.101 56.751 58.000 -0.248 0.000 1.008 57 F CB 1.103 39.925 39.000 -0.296 0.000 1.139 57 F HN 0.059 8.510 8.300 0.252 0.000 0.452 58 C N 7.710 126.480 119.300 -0.882 0.000 2.739 58 C HA 0.001 4.253 4.460 -0.347 0.000 0.285 58 C C -0.575 173.902 174.990 -0.856 0.000 1.301 58 C CA 0.934 59.540 59.018 -0.686 0.000 1.700 58 C CB 1.557 28.912 27.740 -0.642 0.000 2.147 58 C HN 0.852 8.514 8.230 -0.946 0.000 0.510 59 H N -4.969 113.400 119.070 -1.168 0.000 2.838 59 H HA 0.081 4.148 4.556 -0.815 0.000 0.269 59 H C -2.620 172.449 175.328 -0.432 0.000 1.463 59 H CA -1.045 54.548 56.048 -0.758 0.000 1.141 59 H CB 0.398 29.976 29.762 -0.307 0.000 1.821 59 H HN -0.607 6.736 8.280 -1.563 0.000 0.544 60 S N 1.383 117.177 115.700 0.156 0.000 2.473 60 S HA 0.834 5.681 4.470 0.244 -0.231 0.307 60 S C -0.849 173.919 174.600 0.280 0.000 1.094 60 S CA -0.670 57.694 58.200 0.273 0.000 1.070 60 S CB 1.899 65.323 63.200 0.374 0.000 1.019 60 S HN 0.255 8.689 8.310 0.207 0.000 0.480 61 E N 4.693 125.045 120.200 0.254 0.000 2.431 61 E HA 0.405 4.833 4.350 0.131 0.000 0.268 61 E C -1.411 175.251 176.600 0.102 0.000 0.953 61 E CA -1.945 54.560 56.400 0.176 0.000 0.810 61 E CB 2.172 32.001 29.700 0.216 0.000 1.369 61 E HN -0.012 8.490 8.360 0.237 0.000 0.440 62 K N -0.631 119.801 120.400 0.053 0.000 2.414 62 K HA -0.095 4.235 4.320 0.017 0.000 0.272 62 K C -0.406 176.183 176.600 -0.018 0.000 0.993 62 K CA 0.736 57.031 56.287 0.014 0.000 0.964 62 K CB 0.303 32.801 32.500 -0.004 0.000 0.925 62 K HN 0.139 8.416 8.250 0.046 0.000 0.487 63 A N 4.294 127.086 122.820 -0.048 0.000 2.304 63 A HA 0.441 4.675 4.320 -0.144 0.000 0.314 63 A C -2.613 174.896 177.584 -0.125 0.000 1.187 63 A CA -2.592 49.380 52.037 -0.108 0.000 0.810 63 A CB 0.672 19.609 19.000 -0.105 0.000 1.183 63 A HN 0.194 8.323 8.150 -0.036 0.000 0.487 64 P HA 0.150 4.500 4.420 -0.116 0.000 0.272 64 P C -0.604 176.597 177.300 -0.164 0.000 1.230 64 P CA -0.986 62.021 63.100 -0.155 0.000 0.788 64 P CB 0.585 32.177 31.700 -0.180 0.000 0.949 65 D N 1.376 121.697 120.400 -0.131 0.000 2.158 65 D HA -0.433 4.140 4.640 -0.112 0.000 0.197 65 D C 2.140 178.344 176.300 -0.160 0.000 0.995 65 D CA 4.119 58.045 54.000 -0.123 0.000 0.846 65 D CB 0.004 40.747 40.800 -0.095 0.000 0.941 65 D HN 0.350 8.653 8.370 -0.112 0.000 0.456 66 E N -0.920 119.166 120.200 -0.190 0.000 2.033 66 E HA -0.295 3.933 4.350 -0.204 0.000 0.199 66 E C 2.138 178.532 176.600 -0.342 0.000 1.011 66 E CA 3.016 59.270 56.400 -0.245 0.000 0.815 66 E CB -0.269 29.280 29.700 -0.252 0.000 0.755 66 E HN 0.330 8.567 8.360 -0.174 0.019 0.451 67 V N -3.823 115.852 119.914 -0.398 0.000 2.809 67 V HA -0.268 3.473 4.120 -0.632 0.000 0.256 67 V C 1.935 177.857 176.094 -0.286 0.000 1.080 67 V CA 2.977 64.997 62.300 -0.467 0.000 1.102 67 V CB -0.337 31.147 31.823 -0.566 0.000 0.705 67 V HN -0.727 7.245 8.190 -0.362 0.000 0.475 68 I N 1.663 122.103 120.570 -0.217 0.000 2.127 68 I HA -0.375 3.721 4.170 -0.124 0.000 0.241 68 I C 2.562 178.599 176.117 -0.132 0.000 1.075 68 I CA 2.331 63.545 61.300 -0.145 0.000 1.334 68 I CB -1.682 36.249 38.000 -0.115 0.000 1.040 68 I HN -0.465 7.499 8.210 -0.224 0.111 0.405 69 E N -1.314 118.797 120.200 -0.149 0.000 2.051 69 E HA -0.343 3.948 4.350 -0.099 0.000 0.192 69 E C 2.440 178.958 176.600 -0.137 0.000 0.991 69 E CA 2.885 59.209 56.400 -0.127 0.000 0.799 69 E CB -0.687 28.937 29.700 -0.125 0.000 0.748 69 E HN -0.545 7.714 8.360 -0.168 0.000 0.449 70 A N 0.271 122.970 122.820 -0.201 0.000 1.865 70 A HA -0.248 3.986 4.320 -0.143 0.000 0.217 70 A C 2.150 179.670 177.584 -0.107 0.000 1.191 70 A CA 3.164 55.088 52.037 -0.189 0.000 0.623 70 A CB -0.388 18.363 19.000 -0.415 0.000 0.826 70 A HN -0.475 7.519 8.150 -0.260 0.000 0.444 71 I N -3.045 117.472 120.570 -0.089 0.000 2.439 71 I HA -0.521 3.631 4.170 -0.030 0.000 0.251 71 I C 1.529 177.610 176.117 -0.061 0.000 1.139 71 I CA 3.484 64.760 61.300 -0.041 0.000 1.438 71 I CB -0.281 37.721 38.000 0.002 0.000 1.085 71 I HN 0.025 8.157 8.210 -0.129 0.000 0.427 72 K N -0.133 120.226 120.400 -0.068 0.000 2.148 72 K HA -0.292 4.003 4.320 -0.042 0.000 0.204 72 K C 1.966 178.531 176.600 -0.059 0.000 1.050 72 K CA 2.774 59.027 56.287 -0.056 0.000 0.942 72 K CB -0.091 32.375 32.500 -0.056 0.000 0.724 72 K HN -0.481 7.702 8.250 -0.082 0.018 0.446 73 Q N -3.014 116.741 119.800 -0.075 0.000 2.200 73 Q HA -0.101 4.205 4.340 -0.057 0.000 0.197 73 Q C 2.062 178.003 176.000 -0.099 0.000 0.953 73 Q CA 2.196 57.955 55.803 -0.073 0.000 0.851 73 Q CB 1.167 29.864 28.738 -0.069 0.000 0.938 73 Q HN -0.202 7.902 8.270 -0.085 0.116 0.488 74 N N -4.835 113.776 118.700 -0.147 0.000 2.356 74 N HA 0.058 4.674 4.740 -0.207 0.000 0.178 74 N C 0.412 175.705 175.510 -0.362 0.000 1.075 74 N CA 1.116 54.010 53.050 -0.260 0.000 0.889 74 N CB 1.315 39.606 38.487 -0.327 0.000 0.999 74 N HN 0.089 8.390 8.380 -0.133 0.000 0.464 75 G N -2.552 106.109 108.800 -0.231 0.000 2.284 75 G HA2 -0.349 3.623 3.960 -0.082 0.000 0.230 75 G HA3 -0.349 3.500 3.960 -0.184 0.000 0.230 75 G C -2.632 172.186 174.900 -0.136 0.000 1.021 75 G CA 0.670 45.666 45.100 -0.172 0.000 0.619 75 G HN 0.020 8.118 8.290 -0.160 0.097 0.510 76 Y N -4.409 115.762 120.300 -0.214 0.000 2.624 76 Y HA 0.756 5.411 4.550 -0.032 -0.124 0.334 76 Y C -2.555 173.379 175.900 0.057 0.000 1.155 76 Y CA -2.543 55.474 58.100 -0.137 0.000 1.046 76 Y CB 2.806 41.032 38.460 -0.391 0.000 1.316 76 Y HN -1.059 6.746 8.280 -0.619 0.103 0.457 77 F N 1.528 121.564 119.950 0.143 0.000 2.562 77 F HA 0.383 4.899 4.527 -0.018 0.000 0.319 77 F C -2.731 173.146 175.800 0.129 0.000 1.154 77 F CA -0.801 57.257 58.000 0.096 0.000 0.931 77 F CB 4.156 43.223 39.000 0.110 0.000 1.198 77 F HN 0.676 9.238 8.300 0.437 0.000 0.444 78 I N 8.263 128.394 120.570 -0.731 0.000 2.353 78 I HA 0.145 4.185 4.170 -0.444 -0.137 0.293 78 I C -1.545 174.046 176.117 -0.876 0.000 0.992 78 I CA -1.150 59.656 61.300 -0.823 0.000 1.268 78 I CB 0.746 37.803 38.000 -1.573 0.000 1.387 78 I HN 0.206 7.929 8.210 -0.811 0.000 0.478 79 Y N 9.645 129.647 120.300 -0.496 0.000 2.341 79 Y HA 0.157 4.523 4.550 -0.306 0.000 0.337 79 Y C -1.337 174.475 175.900 -0.147 0.000 1.014 79 Y CA -1.411 56.556 58.100 -0.222 0.000 1.111 79 Y CB 3.301 41.864 38.460 0.171 0.000 1.194 79 Y HN 0.370 8.546 8.280 -0.174 0.000 0.462 80 K N 8.430 128.383 120.400 -0.745 0.000 2.110 80 K HA -0.006 4.183 4.320 -0.218 0.000 0.260 80 K C -0.812 175.444 176.600 -0.572 0.000 1.126 80 K CA -0.072 55.922 56.287 -0.488 0.000 1.005 80 K CB -2.130 30.170 32.500 -0.333 0.000 1.336 80 K HN 0.563 8.314 8.250 -0.831 0.000 0.369 81 M N 4.442 123.933 119.600 -0.182 0.000 2.074 81 M HA -0.232 4.384 4.480 0.226 0.000 0.259 81 M C 0.085 176.383 176.300 -0.004 0.000 1.079 81 M CA 3.154 58.469 55.300 0.027 0.000 1.119 81 M CB 0.953 33.549 32.600 -0.007 0.000 1.297 81 M HN -0.191 8.043 8.290 -0.061 0.020 0.416 82 E N -2.471 117.732 120.200 0.005 0.000 2.248 82 E HA 0.046 4.400 4.350 0.006 0.000 0.272 82 E C 0.323 176.856 176.600 -0.113 0.000 1.008 82 E CA -0.238 56.166 56.400 0.006 0.000 0.856 82 E CB 1.572 31.335 29.700 0.105 0.000 1.120 82 E HN -0.169 8.199 8.360 0.012 0.000 0.397 83 G N 2.435 111.108 108.800 -0.211 0.000 2.141 83 G HA2 -0.299 3.341 3.960 -0.533 0.000 0.242 83 G HA3 -0.299 3.203 3.960 -0.763 0.000 0.242 83 G C 0.577 175.337 174.900 -0.232 0.000 0.982 83 G CA 0.819 45.641 45.100 -0.464 0.000 0.662 83 G HN 0.636 8.848 8.290 -0.131 0.000 0.527 84 C N -2.128 117.094 119.300 -0.129 0.000 2.505 84 C HA 0.059 4.466 4.460 -0.088 0.000 0.279 84 C C -0.305 174.663 174.990 -0.037 0.000 1.316 84 C CA 0.056 59.026 59.018 -0.081 0.000 1.720 84 C CB 1.138 28.836 27.740 -0.069 0.000 2.050 84 C HN 0.292 8.407 8.230 -0.109 0.049 0.493 85 N N 0.000 118.684 118.700 -0.026 0.000 1.763 85 N HA 0.000 4.740 4.740 0.000 0.000 0.220 85 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 85 N CB 0.000 38.494 38.487 0.011 0.000 1.341 85 N HN 0.000 8.360 8.380 -0.034 0.000 0.667