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 2xks_1_A DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 4.200 4.170 0.051 0.000 0.288 1 I C 0.000 176.165 176.117 0.080 0.000 1.063 1 I CA 0.000 61.331 61.300 0.051 0.000 1.566 1 I CB 0.000 38.023 38.000 0.038 0.000 1.214 2 Q N -0.442 119.416 119.800 0.097 0.000 2.973 2 Q HA 0.150 4.587 4.340 0.162 0.000 0.313 2 Q C -1.537 174.548 176.000 0.142 0.000 0.860 2 Q CA -0.069 55.827 55.803 0.156 0.000 0.780 2 Q CB 1.132 30.000 28.738 0.217 0.000 1.485 2 Q HN 0.234 8.551 8.270 0.078 0.000 0.453 3 R N 1.117 121.724 120.500 0.178 0.000 2.621 3 R HA 0.353 4.752 4.340 0.097 0.000 0.292 3 R C -0.723 175.642 176.300 0.108 0.000 0.969 3 R CA -0.436 55.737 56.100 0.122 0.000 0.887 3 R CB 1.960 32.318 30.300 0.096 0.000 1.180 3 R HN 0.268 8.690 8.270 0.252 0.000 0.450 4 T N 3.275 117.877 114.554 0.081 0.000 2.752 4 T HA 0.318 4.710 4.350 0.070 0.000 0.295 4 T C -1.279 173.441 174.700 0.034 0.000 0.923 4 T CA -2.942 59.193 62.100 0.059 0.000 1.112 4 T CB -0.110 68.795 68.868 0.062 0.000 0.884 4 T HN 0.285 8.570 8.240 0.074 0.000 0.525 5 P HA 0.093 4.811 4.420 0.141 -0.214 0.276 5 P C -1.444 175.888 177.300 0.054 0.000 1.235 5 P CA -0.707 62.412 63.100 0.033 0.000 0.772 5 P CB 0.763 32.383 31.700 -0.135 0.000 0.871 6 K N 3.893 124.353 120.400 0.100 0.000 2.118 6 K HA 0.283 4.645 4.320 0.070 0.000 0.254 6 K C -1.512 175.158 176.600 0.116 0.000 0.961 6 K CA -1.643 54.700 56.287 0.092 0.000 0.876 6 K CB 2.681 35.234 32.500 0.089 0.000 1.077 6 K HN -0.408 7.925 8.250 0.139 0.000 0.440 7 I N 1.236 121.867 120.570 0.103 0.000 2.359 7 I HA 0.160 4.407 4.170 0.129 0.000 0.294 7 I C -0.897 175.308 176.117 0.147 0.000 0.987 7 I CA -2.235 59.136 61.300 0.118 0.000 1.225 7 I CB -0.779 37.275 38.000 0.090 0.000 1.366 7 I HN 0.077 8.339 8.210 0.086 0.000 0.466 8 Q N 7.457 127.372 119.800 0.193 0.000 2.340 8 Q HA 0.373 4.833 4.340 0.200 0.000 0.268 8 Q C -2.299 173.834 176.000 0.221 0.000 1.031 8 Q CA -1.174 54.765 55.803 0.227 0.000 0.804 8 Q CB 3.384 32.294 28.738 0.287 0.000 1.286 8 Q HN -0.025 8.372 8.270 0.211 0.000 0.448 9 V N 5.559 125.622 119.914 0.249 0.000 2.569 9 V HA 0.782 5.176 4.120 0.170 -0.173 0.301 9 V C -1.090 175.256 176.094 0.420 0.000 1.044 9 V CA -1.710 60.749 62.300 0.265 0.000 0.874 9 V CB 1.177 33.167 31.823 0.279 0.000 1.002 9 V HN 0.310 8.655 8.190 0.258 0.000 0.424 10 Y N 1.347 121.885 120.300 0.398 0.000 2.713 10 Y HA 0.483 5.352 4.550 0.533 0.000 0.335 10 Y C -2.729 173.506 175.900 0.560 0.000 1.222 10 Y CA -1.931 56.450 58.100 0.469 0.000 1.061 10 Y CB 1.811 40.397 38.460 0.210 0.000 1.314 10 Y HN 0.301 8.611 8.280 0.050 0.000 0.453 11 S N 0.331 116.608 115.700 0.961 0.000 2.513 11 S HA 0.059 4.817 4.470 0.318 -0.097 0.276 11 S C 0.353 175.251 174.600 0.497 0.000 1.254 11 S CA -0.496 58.070 58.200 0.610 0.000 1.053 11 S CB 0.991 64.640 63.200 0.748 0.000 0.958 11 S HN 0.293 9.219 8.310 1.027 0.000 0.491 12 R N 7.643 128.281 120.500 0.229 0.000 2.105 12 R HA -0.235 4.245 4.340 0.233 0.000 0.239 12 R C -0.320 176.076 176.300 0.160 0.000 1.135 12 R CA 1.576 57.745 56.100 0.116 0.000 0.967 12 R CB 0.479 30.696 30.300 -0.137 0.000 0.861 12 R HN 0.522 8.883 8.270 0.152 0.000 0.442 13 H N -3.384 115.808 119.070 0.203 0.000 2.869 13 H HA 0.388 5.018 4.556 0.122 0.000 0.342 13 H C -2.363 173.078 175.328 0.188 0.000 1.250 13 H CA -3.436 52.702 56.048 0.150 0.000 1.217 13 H CB 2.385 32.202 29.762 0.091 0.000 1.917 13 H HN -0.648 7.795 8.280 0.295 0.014 0.586 14 P HA -0.108 4.427 4.420 0.191 0.000 0.262 14 P C -1.639 175.795 177.300 0.223 0.000 1.182 14 P CA 0.732 63.947 63.100 0.191 0.000 0.761 14 P CB 0.385 32.145 31.700 0.100 0.000 0.795 15 A N 3.546 126.522 122.820 0.261 0.000 2.328 15 A HA -0.053 4.560 4.320 0.254 -0.140 0.284 15 A C -1.017 176.673 177.584 0.177 0.000 1.160 15 A CA -0.678 51.537 52.037 0.296 0.000 0.818 15 A CB 1.066 20.410 19.000 0.574 0.000 1.087 15 A HN -0.059 8.240 8.150 0.248 0.000 0.504 16 E N 4.274 124.532 120.200 0.096 0.000 2.246 16 E HA 0.158 4.552 4.350 0.073 0.000 0.266 16 E C -1.877 174.731 176.600 0.012 0.000 0.880 16 E CA -1.631 54.802 56.400 0.055 0.000 0.762 16 E CB 3.268 32.991 29.700 0.038 0.000 1.180 16 E HN -0.263 8.336 8.360 0.049 -0.210 0.416 17 N N 7.407 126.129 118.700 0.037 0.000 2.470 17 N HA -0.210 4.621 4.740 0.007 -0.087 0.268 17 N C 0.886 176.399 175.510 0.004 0.000 1.136 17 N CA 0.356 53.422 53.050 0.026 0.000 0.961 17 N CB -0.320 38.202 38.487 0.058 0.000 1.067 17 N HN 0.446 8.860 8.380 0.055 0.000 0.468 18 G N 4.274 113.064 108.800 -0.016 0.000 2.132 18 G HA2 -0.349 3.610 3.960 -0.003 0.000 0.228 18 G HA3 -0.349 3.603 3.960 -0.015 0.000 0.228 18 G C -1.122 173.761 174.900 -0.027 0.000 1.000 18 G CA 0.431 45.522 45.100 -0.015 0.000 0.693 18 G HN 0.911 9.071 8.290 -0.030 0.111 0.515 19 K N -1.006 119.360 120.400 -0.057 0.000 2.508 19 K HA 0.322 4.623 4.320 -0.031 0.000 0.260 19 K C -1.706 174.829 176.600 -0.109 0.000 0.949 19 K CA -2.132 54.123 56.287 -0.053 0.000 0.834 19 K CB 3.139 35.626 32.500 -0.023 0.000 1.365 19 K HN -0.630 7.543 8.250 -0.085 0.026 0.437 20 S N 3.162 118.821 115.700 -0.068 0.000 2.523 20 S HA 0.281 4.815 4.470 -0.168 -0.164 0.275 20 S C -0.525 174.049 174.600 -0.042 0.000 1.281 20 S CA 0.532 58.677 58.200 -0.092 0.000 1.050 20 S CB 0.491 63.666 63.200 -0.041 0.000 0.937 20 S HN 0.284 8.578 8.310 -0.027 0.000 0.492 21 N N 4.281 122.922 118.700 -0.099 0.000 2.902 21 N HA 0.247 5.163 4.740 0.294 0.000 0.268 21 N C -2.189 173.462 175.510 0.235 0.000 1.450 21 N CA -0.300 52.827 53.050 0.128 0.000 0.819 21 N CB 4.524 43.002 38.487 -0.014 0.000 1.540 21 N HN 0.647 8.909 8.380 -0.197 0.000 0.545 22 F N -1.477 118.605 119.950 0.220 0.000 2.477 22 F HA 0.386 4.950 4.527 0.062 0.000 0.335 22 F C -1.138 174.606 175.800 -0.092 0.000 1.130 22 F CA -0.948 57.086 58.000 0.056 0.000 0.948 22 F CB 2.505 41.467 39.000 -0.063 0.000 1.154 22 F HN 0.496 9.128 8.300 0.555 0.000 0.439 23 L N 2.407 123.440 121.223 -0.316 0.000 2.421 23 L HA 0.087 4.125 4.340 -0.504 0.000 0.263 23 L C -1.412 175.338 176.870 -0.199 0.000 1.122 23 L CA -0.330 54.186 54.840 -0.540 0.000 0.804 23 L CB 1.964 43.407 42.059 -1.028 0.000 1.150 23 L HN 0.249 8.242 8.230 -0.396 0.000 0.457 24 N N 1.698 120.269 118.700 -0.216 0.000 2.397 24 N HA 0.162 4.896 4.740 -0.009 0.000 0.291 24 N C -2.867 172.568 175.510 -0.124 0.000 1.065 24 N CA -0.266 52.685 53.050 -0.165 0.000 0.884 24 N CB 3.506 41.783 38.487 -0.349 0.000 1.551 24 N HN -0.278 7.953 8.380 -0.248 0.000 0.487 25 c N 6.214 124.846 118.600 0.052 0.000 2.340 25 c HA 0.714 5.528 4.570 0.093 -0.189 0.323 25 c C -1.871 172.355 174.090 0.227 0.000 1.260 25 c CA -1.709 54.692 56.329 0.119 0.000 1.464 25 c CB 1.356 43.932 42.510 0.111 0.000 2.156 25 c HN 0.214 8.517 8.230 0.121 0.000 0.476 26 Y N 8.997 129.346 120.300 0.083 0.000 2.464 26 Y HA 0.237 4.888 4.550 0.168 0.000 0.326 26 Y C -1.556 174.451 175.900 0.178 0.000 0.969 26 Y CA -1.015 57.170 58.100 0.142 0.000 1.270 26 Y CB 2.543 41.083 38.460 0.133 0.000 1.103 26 Y HN 0.326 8.775 8.280 0.282 0.000 0.491 27 V N 8.644 128.670 119.914 0.187 0.000 2.328 27 V HA 0.576 5.029 4.120 0.221 -0.200 0.278 27 V C -0.890 175.425 176.094 0.369 0.000 1.021 27 V CA -0.875 61.551 62.300 0.212 0.000 0.838 27 V CB -0.052 31.825 31.823 0.090 0.000 0.999 27 V HN -0.274 7.977 8.190 0.101 0.000 0.447 28 S N 6.098 122.034 115.700 0.393 0.000 2.607 28 S HA 0.330 5.121 4.470 0.533 0.000 0.273 28 S C -0.992 173.750 174.600 0.237 0.000 1.148 28 S CA -1.143 57.270 58.200 0.356 0.000 0.833 28 S CB 3.716 67.076 63.200 0.267 0.000 1.130 28 S HN -0.370 8.131 8.310 0.318 0.000 0.470 29 G N 1.482 110.276 108.800 -0.011 0.000 2.858 29 G HA2 -0.283 3.719 3.960 0.071 0.000 0.272 29 G HA3 -0.283 3.629 3.960 -0.079 0.000 0.272 29 G C -2.293 172.690 174.900 0.137 0.000 1.003 29 G CA 0.057 45.166 45.100 0.014 0.000 1.241 29 G HN 0.511 8.599 8.290 -0.336 0.000 0.569 30 F N -1.643 118.300 119.950 -0.010 0.000 3.132 30 F HA 0.373 5.038 4.527 -0.066 -0.178 0.331 30 F C -3.028 172.882 175.800 0.183 0.000 1.108 30 F CA -1.227 56.746 58.000 -0.044 0.000 0.858 30 F CB 1.663 40.488 39.000 -0.291 0.000 1.420 30 F HN -0.812 7.438 8.300 -0.082 0.000 0.454 31 H N -0.834 118.556 119.070 0.534 0.000 3.094 31 H HA 0.328 5.156 4.556 0.453 0.000 0.346 31 H C -2.495 173.137 175.328 0.506 0.000 1.238 31 H CA -1.351 54.969 56.048 0.453 0.000 1.209 31 H CB 3.500 33.417 29.762 0.258 0.000 1.911 31 H HN -0.112 8.573 8.280 0.676 0.000 0.540 32 P HA 0.285 3.185 4.420 -2.534 0.000 0.341 32 P C -0.678 176.501 177.300 -0.201 0.000 1.332 32 P CA -0.630 61.957 63.100 -0.855 0.000 0.769 32 P CB 1.454 32.795 31.700 -0.599 0.000 1.726 33 S N -2.471 112.998 115.700 -0.385 0.000 2.488 33 S HA -0.287 3.868 4.470 -0.525 0.000 0.246 33 S C -0.804 173.830 174.600 0.056 0.000 0.992 33 S CA 1.553 59.561 58.200 -0.321 0.000 0.963 33 S CB 0.077 63.030 63.200 -0.411 0.000 0.754 33 S HN 0.182 8.179 8.310 -0.521 0.000 0.519 34 D N -0.781 119.674 120.400 0.091 0.000 2.505 34 D HA 0.201 4.881 4.640 0.068 0.000 0.249 34 D C -2.171 174.107 176.300 -0.037 0.000 1.082 34 D CA -0.200 53.829 54.000 0.048 0.000 0.839 34 D CB 2.102 42.885 40.800 -0.027 0.000 1.317 34 D HN -0.570 7.712 8.370 0.040 0.111 0.497 35 I N 0.350 120.820 120.570 -0.166 0.000 2.894 35 I HA 0.162 4.222 4.170 -0.184 0.000 0.302 35 I C -2.582 173.445 176.117 -0.151 0.000 1.188 35 I CA -1.840 59.275 61.300 -0.309 0.000 1.014 35 I CB 3.709 41.195 38.000 -0.857 0.000 1.242 35 I HN 0.229 8.403 8.210 -0.060 0.000 0.430 36 E N 6.167 126.278 120.200 -0.147 0.000 2.165 36 E HA 0.384 4.664 4.350 -0.117 0.000 0.266 36 E C -2.388 174.064 176.600 -0.246 0.000 0.889 36 E CA -1.675 54.630 56.400 -0.160 0.000 0.756 36 E CB 2.781 32.399 29.700 -0.137 0.000 1.131 36 E HN 0.043 8.316 8.360 -0.146 0.000 0.411 37 V N 5.416 125.057 119.914 -0.455 0.000 2.709 37 V HA 0.780 4.868 4.120 -0.308 -0.154 0.308 37 V C -2.012 173.595 176.094 -0.812 0.000 1.062 37 V CA -2.523 59.482 62.300 -0.492 0.000 0.901 37 V CB 3.600 35.257 31.823 -0.277 0.000 1.003 37 V HN 0.313 8.127 8.190 -0.626 0.000 0.425 38 D N 6.475 126.613 120.400 -0.437 0.000 2.527 38 D HA 0.259 4.616 4.640 -0.471 0.000 0.233 38 D C -1.559 174.635 176.300 -0.177 0.000 1.063 38 D CA -1.958 51.838 54.000 -0.340 0.000 0.880 38 D CB 3.914 44.581 40.800 -0.222 0.000 1.457 38 D HN 0.826 8.911 8.370 -0.289 0.112 0.475 39 L N 1.548 122.702 121.223 -0.115 0.000 2.309 39 L HA 0.669 5.133 4.340 -0.029 -0.141 0.282 39 L C -0.850 176.018 176.870 -0.004 0.000 1.036 39 L CA -0.799 54.015 54.840 -0.044 0.000 0.806 39 L CB 1.259 43.288 42.059 -0.050 0.000 1.220 39 L HN 0.423 8.580 8.230 -0.122 0.000 0.429 40 L N -0.016 121.230 121.223 0.039 0.000 2.299 40 L HA 0.896 5.418 4.340 0.022 -0.169 0.268 40 L C 0.149 177.070 176.870 0.085 0.000 1.012 40 L CA -2.172 52.695 54.840 0.045 0.000 0.816 40 L CB 2.691 44.769 42.059 0.033 0.000 1.355 40 L HN 1.214 9.331 8.230 0.056 0.146 0.457 41 K N -0.667 119.744 120.400 0.019 0.000 2.740 41 K HA 0.413 4.870 4.320 -0.110 -0.204 0.246 41 K C -0.400 176.159 176.600 -0.070 0.000 1.021 41 K CA -0.509 55.732 56.287 -0.077 0.000 1.021 41 K CB 0.777 33.198 32.500 -0.132 0.000 1.233 41 K HN 0.258 8.595 8.250 0.009 -0.083 0.497 42 N N 2.225 120.898 118.700 -0.046 0.000 2.946 42 N HA -0.387 4.631 4.740 -0.001 -0.279 0.223 42 N C -0.469 175.038 175.510 -0.004 0.000 0.850 42 N CA 2.429 55.466 53.050 -0.022 0.000 1.057 42 N CB -0.550 37.911 38.487 -0.044 0.000 1.020 42 N HN 1.067 9.605 8.380 -0.030 -0.176 0.616 43 G N -5.119 103.679 108.800 -0.004 0.000 3.987 43 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.220 43 G HA3 -0.204 3.761 3.960 0.008 0.000 0.220 43 G C -2.297 172.600 174.900 -0.006 0.000 0.871 43 G CA 0.100 45.200 45.100 0.000 0.000 0.881 43 G HN 0.154 8.344 8.290 -0.010 0.094 0.674 44 E N 0.170 120.363 120.200 -0.010 0.000 2.207 44 E HA 0.332 4.675 4.350 -0.013 0.000 0.270 44 E C -1.143 175.451 176.600 -0.009 0.000 0.927 44 E CA -2.294 54.099 56.400 -0.012 0.000 0.799 44 E CB 2.316 32.006 29.700 -0.017 0.000 1.172 44 E HN -0.429 7.801 8.360 -0.015 0.122 0.404 45 R N 2.152 122.644 120.500 -0.013 0.000 2.590 45 R HA -0.109 4.437 4.340 -0.018 -0.217 0.274 45 R C 0.104 176.402 176.300 -0.004 0.000 1.061 45 R CA 0.664 56.754 56.100 -0.015 0.000 1.081 45 R CB 0.555 30.840 30.300 -0.026 0.000 0.984 45 R HN 0.255 8.516 8.270 -0.015 0.000 0.448 46 I N 5.842 126.412 120.570 0.000 0.000 2.385 46 I HA 0.041 4.224 4.170 0.022 0.000 0.294 46 I C -0.183 175.933 176.117 -0.002 0.000 0.988 46 I CA 0.009 61.316 61.300 0.013 0.000 1.265 46 I CB 0.932 38.948 38.000 0.027 0.000 1.388 46 I HN 0.694 8.899 8.210 -0.009 0.000 0.480 47 E N 6.621 126.822 120.200 0.002 0.000 2.201 47 E HA -0.071 4.279 4.350 -0.001 0.000 0.193 47 E C 0.181 176.777 176.600 -0.008 0.000 0.957 47 E CA 1.228 57.627 56.400 -0.002 0.000 0.858 47 E CB -0.376 29.323 29.700 -0.001 0.000 0.816 47 E HN 0.305 8.670 8.360 0.009 0.000 0.475 48 K N -0.307 120.085 120.400 -0.014 0.000 2.585 48 K HA -0.095 4.206 4.320 -0.033 0.000 0.194 48 K C -0.114 176.447 176.600 -0.066 0.000 1.037 48 K CA 0.120 56.387 56.287 -0.034 0.000 0.964 48 K CB -0.428 32.055 32.500 -0.029 0.000 0.787 48 K HN -0.389 7.858 8.250 -0.004 0.000 0.488 49 V N -1.505 118.380 119.914 -0.050 0.000 2.599 49 V HA -0.127 4.071 4.120 -0.125 -0.153 0.300 49 V C 0.212 176.257 176.094 -0.082 0.000 1.034 49 V CA 0.622 62.885 62.300 -0.062 0.000 1.115 49 V CB -0.930 30.906 31.823 0.020 0.000 0.934 49 V HN -0.572 7.506 8.190 -0.025 0.097 0.485 50 E N 6.415 126.439 120.200 -0.293 0.000 2.293 50 E HA 0.377 4.613 4.350 -0.190 0.000 0.270 50 E C -1.822 174.413 176.600 -0.609 0.000 0.879 50 E CA -2.101 54.056 56.400 -0.405 0.000 0.756 50 E CB 4.440 33.858 29.700 -0.470 0.000 1.208 50 E HN 0.804 8.895 8.360 -0.447 0.000 0.428 51 H N 0.449 119.213 119.070 -0.511 0.000 2.476 51 H HA 0.626 4.956 4.556 -0.581 -0.122 0.328 51 H C -0.093 175.085 175.328 -0.250 0.000 1.073 51 H CA -1.969 53.735 56.048 -0.573 0.000 1.229 51 H CB 1.126 30.306 29.762 -0.970 0.000 1.432 51 H HN 0.222 8.143 8.280 -0.599 0.000 0.477 52 S N 4.486 120.187 115.700 0.002 0.000 2.661 52 S HA 0.041 4.516 4.470 0.010 0.000 0.265 52 S C -0.363 174.258 174.600 0.035 0.000 1.225 52 S CA -0.566 57.678 58.200 0.074 0.000 0.986 52 S CB 1.820 65.156 63.200 0.226 0.000 1.008 52 S HN -0.127 8.253 8.310 0.117 0.000 0.565 53 D N 1.262 121.687 120.400 0.042 0.000 2.520 53 D HA -0.102 4.562 4.640 0.041 0.000 0.243 53 D C 1.228 177.578 176.300 0.083 0.000 1.160 53 D CA 0.601 54.632 54.000 0.052 0.000 0.877 53 D CB 0.601 41.430 40.800 0.049 0.000 1.150 53 D HN 0.105 8.503 8.370 0.045 0.000 0.494 54 L N 5.548 126.826 121.223 0.091 0.000 2.056 54 L HA -0.352 4.044 4.340 0.094 0.000 0.245 54 L C 0.611 177.573 176.870 0.153 0.000 1.099 54 L CA 2.632 57.538 54.840 0.110 0.000 0.840 54 L CB 0.029 42.151 42.059 0.106 0.000 0.929 54 L HN 0.153 8.432 8.230 0.082 0.000 0.440 55 S N -5.494 110.326 115.700 0.200 0.000 2.690 55 S HA -0.005 4.619 4.470 0.256 0.000 0.264 55 S C -1.983 172.840 174.600 0.370 0.000 1.040 55 S CA -0.146 58.224 58.200 0.282 0.000 0.869 55 S CB 0.341 63.756 63.200 0.358 0.000 1.132 55 S HN -0.527 7.896 8.310 0.188 0.000 0.474 56 F N 3.265 123.350 119.950 0.225 0.000 2.730 56 F HA 0.202 4.857 4.527 0.213 0.000 0.335 56 F C -2.169 173.767 175.800 0.227 0.000 1.212 56 F CA 0.119 58.239 58.000 0.200 0.000 1.016 56 F CB 1.480 40.560 39.000 0.134 0.000 1.290 56 F HN -0.181 8.378 8.300 0.431 0.000 0.495 57 S N 5.399 120.878 115.700 -0.370 0.000 2.437 57 S HA 0.337 4.772 4.470 -0.058 0.000 0.305 57 S C 0.113 174.286 174.600 -0.711 0.000 1.109 57 S CA -0.804 57.180 58.200 -0.360 0.000 1.099 57 S CB 1.078 64.020 63.200 -0.431 0.000 1.004 57 S HN -0.128 8.014 8.310 -0.280 0.000 0.475 58 K N 4.550 124.654 120.400 -0.494 0.000 2.057 58 K HA -0.262 3.744 4.320 -0.525 0.000 0.206 58 K C 0.195 176.527 176.600 -0.446 0.000 1.050 58 K CA 2.068 58.098 56.287 -0.429 0.000 0.935 58 K CB 0.021 32.401 32.500 -0.200 0.000 0.715 58 K HN 0.567 8.662 8.250 -0.258 0.000 0.439 59 D N -2.722 117.333 120.400 -0.574 0.000 2.412 59 D HA 0.000 4.325 4.640 -0.525 0.000 0.298 59 D C -0.518 175.378 176.300 -0.672 0.000 1.136 59 D CA -0.013 53.566 54.000 -0.702 0.000 0.988 59 D CB 0.938 41.127 40.800 -1.019 0.000 1.712 59 D HN 0.059 8.097 8.370 -0.553 0.000 0.503 60 W N -0.908 120.202 121.300 -0.317 0.000 1.777 60 W HA 0.015 4.495 4.660 -0.299 0.000 0.376 60 W C -0.073 176.033 176.519 -0.688 0.000 1.628 60 W CA -1.295 55.834 57.345 -0.360 0.000 1.760 60 W CB 0.327 29.686 29.460 -0.169 0.000 1.367 60 W HN -0.273 7.486 8.180 -0.702 0.000 0.722 61 S N -1.970 113.500 115.700 -0.383 0.000 2.558 61 S HA -0.128 3.826 4.470 -0.860 0.000 0.288 61 S C -0.184 173.742 174.600 -1.124 0.000 1.318 61 S CA 0.947 58.697 58.200 -0.750 0.000 1.056 61 S CB 0.312 63.201 63.200 -0.518 0.000 0.853 61 S HN -0.029 8.227 8.310 -0.091 0.000 0.505 62 F N 3.230 122.755 119.950 -0.708 0.000 2.504 62 F HA -0.130 4.019 4.527 -0.630 0.000 0.369 62 F C 0.013 175.467 175.800 -0.577 0.000 1.082 62 F CA 0.568 58.206 58.000 -0.605 0.000 1.216 62 F CB 0.022 38.837 39.000 -0.310 0.000 1.108 62 F HN 0.043 7.694 8.300 -1.082 0.000 0.554 63 Y N 1.301 121.644 120.300 0.071 0.000 2.320 63 Y HA 0.125 4.662 4.550 -0.023 0.000 0.324 63 Y C -0.111 175.802 175.900 0.021 0.000 1.190 63 Y CA -1.353 56.739 58.100 -0.015 0.000 1.215 63 Y CB 1.867 40.278 38.460 -0.082 0.000 1.221 63 Y HN -0.316 7.920 8.280 -0.074 0.000 0.486 64 L N 1.488 122.786 121.223 0.126 0.000 2.436 64 L HA 0.465 4.850 4.340 0.075 0.000 0.268 64 L C -2.189 174.662 176.870 -0.032 0.000 0.974 64 L CA -0.684 54.206 54.840 0.084 0.000 0.826 64 L CB 3.403 45.571 42.059 0.182 0.000 1.291 64 L HN 0.475 8.766 8.230 0.103 0.000 0.406 65 L N 5.662 126.856 121.223 -0.048 0.000 2.322 65 L HA 0.525 4.992 4.340 -0.014 -0.135 0.281 65 L C -1.915 174.949 176.870 -0.010 0.000 1.014 65 L CA -1.396 53.448 54.840 0.007 0.000 0.815 65 L CB 2.584 44.698 42.059 0.092 0.000 1.247 65 L HN 0.249 8.457 8.230 -0.037 0.000 0.421 66 Y N 3.358 123.722 120.300 0.106 0.000 2.326 66 Y HA 0.208 4.773 4.550 0.024 0.000 0.329 66 Y C -1.285 174.659 175.900 0.075 0.000 0.973 66 Y CA -1.348 56.782 58.100 0.050 0.000 1.162 66 Y CB 2.384 40.837 38.460 -0.012 0.000 1.147 66 Y HN -0.176 8.261 8.280 0.263 0.000 0.456 67 Y N -0.557 119.794 120.300 0.084 0.000 2.638 67 Y HA 0.455 4.956 4.550 -0.082 0.000 0.339 67 Y C -2.782 173.076 175.900 -0.070 0.000 1.084 67 Y CA -1.975 56.107 58.100 -0.029 0.000 1.068 67 Y CB 2.555 41.002 38.460 -0.023 0.000 1.294 67 Y HN 0.667 8.777 8.280 -0.282 0.000 0.480 68 T N -0.761 113.772 114.554 -0.035 0.000 2.932 68 T HA 0.204 4.480 4.350 -0.123 0.000 0.318 68 T C -1.956 172.607 174.700 -0.227 0.000 1.265 68 T CA -1.150 60.859 62.100 -0.151 0.000 1.036 68 T CB 1.645 70.390 68.868 -0.205 0.000 1.209 68 T HN 0.045 8.246 8.240 -0.065 0.000 0.484 69 E N 8.247 128.327 120.200 -0.201 0.000 2.229 69 E HA 0.438 4.664 4.350 -0.448 -0.145 0.283 69 E C -1.064 175.495 176.600 -0.068 0.000 1.030 69 E CA -0.721 55.498 56.400 -0.300 0.000 0.836 69 E CB 0.902 30.373 29.700 -0.382 0.000 1.068 69 E HN 0.447 8.724 8.360 -0.139 0.000 0.401 70 F N 3.528 123.251 119.950 -0.378 0.000 2.643 70 F HA 0.486 4.897 4.527 -0.192 0.000 0.314 70 F C -2.375 173.273 175.800 -0.254 0.000 1.096 70 F CA -3.039 54.769 58.000 -0.321 0.000 0.953 70 F CB 2.390 41.028 39.000 -0.604 0.000 1.345 70 F HN 0.271 8.747 8.300 0.295 0.000 0.468 71 T N 3.639 118.059 114.554 -0.223 0.000 3.154 71 T HA 0.597 4.933 4.350 -0.387 -0.217 0.381 71 T C -2.109 172.433 174.700 -0.264 0.000 1.368 71 T CA -2.939 58.993 62.100 -0.281 0.000 1.155 71 T CB -0.010 68.801 68.868 -0.096 0.000 1.120 71 T HN 0.157 8.394 8.240 -0.005 0.000 0.570 72 P HA -0.041 4.425 4.420 0.077 0.000 0.266 72 P C -1.360 175.940 177.300 -0.001 0.000 1.193 72 P CA -0.207 62.753 63.100 -0.234 0.000 0.770 72 P CB 0.532 32.009 31.700 -0.373 0.000 0.836 73 T N -2.434 112.195 114.554 0.125 0.000 2.865 73 T HA 0.488 5.169 4.350 0.057 -0.297 0.294 73 T C -0.365 174.402 174.700 0.111 0.000 1.119 73 T CA -2.683 59.468 62.100 0.086 0.000 1.007 73 T CB 4.074 72.978 68.868 0.058 0.000 1.225 73 T HN -0.229 8.153 8.240 0.236 0.000 0.515 74 E N 1.419 121.664 120.200 0.075 0.000 2.106 74 E HA -0.224 4.179 4.350 0.088 0.000 0.192 74 E C 1.370 178.007 176.600 0.061 0.000 0.984 74 E CA 2.849 59.291 56.400 0.070 0.000 0.806 74 E CB 0.122 29.849 29.700 0.046 0.000 0.750 74 E HN 0.434 8.923 8.360 0.056 -0.095 0.458 75 K N -2.706 117.720 120.400 0.043 0.000 2.186 75 K HA -0.077 4.258 4.320 0.024 0.000 0.202 75 K C 0.230 176.838 176.600 0.012 0.000 1.052 75 K CA 1.204 57.506 56.287 0.024 0.000 0.965 75 K CB 0.285 32.793 32.500 0.013 0.000 0.746 75 K HN -0.125 8.133 8.250 0.041 0.017 0.457 76 D N -1.460 118.945 120.400 0.007 0.000 2.466 76 D HA 0.023 4.617 4.640 -0.077 0.000 0.262 76 D C -1.456 174.817 176.300 -0.045 0.000 1.177 76 D CA -0.294 53.663 54.000 -0.071 0.000 1.035 76 D CB 2.179 42.881 40.800 -0.164 0.000 1.105 76 D HN -0.417 7.974 8.370 0.035 0.000 0.551 77 E N -1.646 118.431 120.200 -0.206 0.000 2.378 77 E HA 0.094 4.598 4.350 0.257 0.000 0.283 77 E C -2.567 173.928 176.600 -0.176 0.000 0.979 77 E CA -0.884 55.513 56.400 -0.005 0.000 0.795 77 E CB 2.343 32.085 29.700 0.071 0.000 1.221 77 E HN 0.047 8.168 8.360 -0.398 0.000 0.428 78 Y N 0.545 121.007 120.300 0.269 0.000 2.536 78 Y HA 0.382 5.126 4.550 0.124 -0.120 0.347 78 Y C -1.670 174.356 175.900 0.209 0.000 1.000 78 Y CA -1.963 56.249 58.100 0.188 0.000 1.051 78 Y CB 4.544 43.075 38.460 0.119 0.000 1.259 78 Y HN 0.420 9.125 8.280 0.708 0.000 0.468 79 A N -1.246 121.734 122.820 0.267 0.000 2.532 79 A HA 0.642 5.201 4.320 0.244 -0.093 0.290 79 A C -2.158 175.499 177.584 0.122 0.000 1.143 79 A CA -2.122 50.029 52.037 0.190 0.000 0.728 79 A CB 3.724 22.797 19.000 0.122 0.000 1.317 79 A HN 0.766 8.905 8.150 0.227 0.148 0.414 80 c N -0.115 118.544 118.600 0.099 0.000 2.379 80 c HA 0.710 5.422 4.570 0.017 -0.131 0.323 80 c C -1.280 172.820 174.090 0.017 0.000 1.262 80 c CA -0.688 55.669 56.329 0.047 0.000 1.581 80 c CB 2.422 44.974 42.510 0.069 0.000 2.221 80 c HN 0.932 9.110 8.230 0.117 0.122 0.497 81 R N 4.184 124.665 120.500 -0.031 0.000 2.494 81 R HA 1.104 5.689 4.340 -0.018 -0.256 0.305 81 R C -2.040 174.212 176.300 -0.080 0.000 0.959 81 R CA -1.689 54.385 56.100 -0.044 0.000 0.864 81 R CB 3.957 34.224 30.300 -0.055 0.000 1.159 81 R HN 1.304 9.424 8.270 -0.059 0.114 0.446 82 V N 1.992 121.871 119.914 -0.058 0.000 2.735 82 V HA 0.805 5.002 4.120 -0.126 -0.152 0.310 82 V C -2.522 173.539 176.094 -0.056 0.000 1.061 82 V CA -3.148 59.105 62.300 -0.079 0.000 0.913 82 V CB 3.455 35.238 31.823 -0.066 0.000 1.005 82 V HN 0.832 8.898 8.190 -0.032 0.106 0.428 83 N N 7.271 125.930 118.700 -0.069 0.000 2.407 83 N HA 0.345 5.073 4.740 -0.020 0.000 0.277 83 N C -1.979 173.536 175.510 0.008 0.000 0.995 83 N CA -0.703 52.323 53.050 -0.039 0.000 0.903 83 N CB 2.890 41.337 38.487 -0.066 0.000 1.218 83 N HN 0.365 8.682 8.380 -0.105 0.000 0.487 84 H N 4.003 123.019 119.070 -0.090 0.000 3.037 84 H HA 0.353 4.846 4.556 -0.105 0.000 0.355 84 H C -0.480 174.823 175.328 -0.041 0.000 1.263 84 H CA -0.723 55.273 56.048 -0.086 0.000 1.129 84 H CB 3.683 33.385 29.762 -0.100 0.000 1.861 84 H HN 0.421 8.740 8.280 0.064 0.000 0.546 85 V N 0.436 120.103 119.914 -0.412 0.000 2.913 85 V HA -0.219 3.827 4.120 -0.124 0.000 0.260 85 V C 0.297 176.386 176.094 -0.008 0.000 1.098 85 V CA 2.288 64.475 62.300 -0.189 0.000 1.121 85 V CB -0.596 31.088 31.823 -0.232 0.000 0.714 85 V HN 0.551 8.104 8.190 -1.062 0.000 0.487 86 T N -2.216 112.437 114.554 0.165 0.000 2.896 86 T HA -0.208 4.218 4.350 0.126 0.000 0.263 86 T C 0.637 175.404 174.700 0.112 0.000 1.050 86 T CA 1.670 63.881 62.100 0.184 0.000 1.140 86 T CB 0.318 69.356 68.868 0.283 0.000 0.877 86 T HN -0.711 7.704 8.240 0.363 0.043 0.457 87 L N 2.622 123.912 121.223 0.112 0.000 2.369 87 L HA -0.009 4.366 4.340 0.059 0.000 0.279 87 L C 0.135 177.028 176.870 0.038 0.000 1.108 87 L CA -0.242 54.637 54.840 0.065 0.000 0.852 87 L CB 0.233 42.327 42.059 0.058 0.000 1.169 87 L HN -0.751 7.574 8.230 0.159 0.000 0.452 88 S N 3.564 119.282 115.700 0.029 0.000 2.419 88 S HA -0.227 4.252 4.470 0.014 0.000 0.235 88 S C 0.214 174.820 174.600 0.010 0.000 1.019 88 S CA 1.581 59.791 58.200 0.017 0.000 0.982 88 S CB 0.360 63.569 63.200 0.016 0.000 0.789 88 S HN 0.296 8.626 8.310 0.033 0.000 0.490 89 Q N -0.061 119.747 119.800 0.012 0.000 2.305 89 Q HA 0.301 4.641 4.340 0.001 0.000 0.271 89 Q C -2.699 173.305 176.000 0.008 0.000 1.046 89 Q CA -3.062 52.744 55.803 0.006 0.000 0.798 89 Q CB 0.228 28.970 28.738 0.006 0.000 1.286 89 Q HN -0.554 7.708 8.270 0.018 0.019 0.435 90 P HA -0.170 4.373 4.420 -0.001 -0.123 0.263 90 P C -1.123 176.177 177.300 0.001 0.000 1.168 90 P CA 0.264 63.361 63.100 -0.005 0.000 0.759 90 P CB 0.528 32.216 31.700 -0.019 0.000 0.782 91 K N 4.428 124.831 120.400 0.004 0.000 2.248 91 K HA 0.220 4.549 4.320 0.016 0.000 0.281 91 K C -1.065 175.543 176.600 0.013 0.000 1.054 91 K CA -1.156 55.139 56.287 0.013 0.000 0.903 91 K CB 1.024 33.537 32.500 0.021 0.000 1.077 91 K HN 0.244 8.494 8.250 -0.001 0.000 0.474 92 I N 6.520 127.102 120.570 0.020 0.000 2.378 92 I HA 0.861 5.335 4.170 0.025 -0.289 0.291 92 I C -0.478 175.666 176.117 0.045 0.000 0.992 92 I CA -1.452 59.864 61.300 0.028 0.000 1.154 92 I CB 1.647 39.661 38.000 0.025 0.000 1.315 92 I HN 0.277 8.499 8.210 0.020 0.000 0.448 93 V N 8.354 128.305 119.914 0.062 0.000 2.531 93 V HA 0.334 4.494 4.120 0.067 0.000 0.301 93 V C -1.697 174.466 176.094 0.115 0.000 1.034 93 V CA -2.073 60.276 62.300 0.080 0.000 0.865 93 V CB 3.025 34.901 31.823 0.088 0.000 0.995 93 V HN 1.025 9.145 8.190 0.062 0.107 0.424 94 K N 6.943 127.411 120.400 0.113 0.000 2.218 94 K HA -0.030 4.404 4.320 0.191 0.000 0.276 94 K C -1.140 175.587 176.600 0.211 0.000 1.022 94 K CA -0.147 56.237 56.287 0.162 0.000 0.946 94 K CB 0.685 33.257 32.500 0.120 0.000 1.000 94 K HN 0.172 8.472 8.250 0.085 0.000 0.468 95 W N 5.680 127.063 121.300 0.140 0.000 2.218 95 W HA -0.139 4.603 4.660 0.138 0.000 0.326 95 W C -1.610 175.011 176.519 0.170 0.000 1.276 95 W CA 1.657 59.099 57.345 0.162 0.000 1.210 95 W CB 0.885 30.466 29.460 0.201 0.000 1.143 95 W HN 0.726 9.079 8.180 0.476 0.112 0.563 96 D N 4.223 124.057 120.400 -0.944 0.000 2.665 96 D HA 0.107 3.995 4.640 -1.253 0.000 0.287 96 D C -0.895 174.775 176.300 -1.050 0.000 1.266 96 D CA -0.699 52.694 54.000 -1.011 0.000 0.830 96 D CB 3.329 43.903 40.800 -0.377 0.000 1.356 96 D HN -0.306 7.533 8.370 -0.886 0.000 0.437 97 R N -1.303 118.787 120.500 -0.683 0.000 2.342 97 R HA 0.240 4.398 4.340 -0.303 0.000 0.204 97 R C 0.347 176.538 176.300 -0.181 0.000 0.882 97 R CA 0.862 56.749 56.100 -0.354 0.000 1.041 97 R CB 1.263 31.434 30.300 -0.215 0.000 1.188 97 R HN 0.233 8.171 8.270 -0.554 0.000 0.598 98 D N -2.135 118.163 120.400 -0.170 0.000 2.525 98 D HA 0.140 4.731 4.640 -0.082 0.000 0.231 98 D C -0.987 175.261 176.300 -0.087 0.000 1.216 98 D CA 0.671 54.612 54.000 -0.098 0.000 0.813 98 D CB 2.176 42.936 40.800 -0.068 0.000 1.108 98 D HN 0.139 8.766 8.370 -0.219 -0.388 0.524 99 M N 0.000 119.532 119.600 -0.113 0.000 2.572 99 M HA 0.000 4.446 4.480 -0.057 0.000 0.227 99 M CA 0.000 55.252 55.300 -0.079 0.000 0.988 99 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 99 M HN 0.000 8.351 8.290 -0.166 -0.160 0.411