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 2ogp_1_A DATA FIRST_RESID 17 DATA SEQUENCE KRVGKRLNIQ LKKGTEGLGF SITSRDVTIG GSAPIYVKNI LPRGAAIQDG DATA SEQUENCE RLKAGDRLIE VNGVDLAGKS QEEVVSLLRS TKMEGTVSLL VFRQEEA 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 17 K HA 0.000 4.331 4.320 0.018 0.000 0.191 17 K C 0.000 176.619 176.600 0.032 0.000 0.988 17 K CA 0.000 56.300 56.287 0.022 0.000 0.838 17 K CB 0.000 32.514 32.500 0.023 0.000 1.064 18 R N 0.756 121.287 120.500 0.051 0.000 2.229 18 R HA 0.319 4.691 4.340 0.053 0.000 0.328 18 R C -0.512 175.858 176.300 0.116 0.000 1.009 18 R CA -0.453 55.694 56.100 0.079 0.000 0.864 18 R CB 0.232 30.597 30.300 0.108 0.000 1.085 18 R HN 0.149 8.447 8.270 0.047 0.000 0.453 19 V N 3.612 123.569 119.914 0.071 0.000 2.953 19 V HA 0.139 4.308 4.120 0.082 0.000 0.304 19 V C -0.871 175.234 176.094 0.017 0.000 1.073 19 V CA -0.298 62.035 62.300 0.055 0.000 1.064 19 V CB 1.184 33.014 31.823 0.012 0.000 1.047 19 V HN 0.271 8.486 8.190 0.043 0.000 0.478 20 G N 1.487 110.271 108.800 -0.026 0.000 2.340 20 G HA2 -0.079 3.748 3.960 -0.222 0.000 0.282 20 G HA3 -0.079 3.693 3.960 -0.509 -0.117 0.282 20 G C -2.253 172.539 174.900 -0.180 0.000 1.312 20 G CA -0.596 44.358 45.100 -0.243 0.000 0.942 20 G HN -0.427 7.873 8.290 0.018 0.000 0.495 21 K N -3.225 116.928 120.400 -0.412 0.000 2.551 21 K HA 0.437 4.879 4.320 0.202 0.000 0.269 21 K C -2.433 174.135 176.600 -0.054 0.000 0.949 21 K CA -1.747 54.500 56.287 -0.065 0.000 0.849 21 K CB 3.457 35.936 32.500 -0.035 0.000 1.411 21 K HN 0.610 8.329 8.250 -0.712 0.104 0.432 22 R N 1.209 121.892 120.500 0.305 0.000 2.457 22 R HA 0.357 5.062 4.340 0.439 -0.102 0.284 22 R C -0.926 175.453 176.300 0.133 0.000 1.024 22 R CA -0.271 56.037 56.100 0.347 0.000 1.025 22 R CB 1.181 31.683 30.300 0.336 0.000 1.063 22 R HN 0.324 8.776 8.270 0.304 0.000 0.493 23 L N 0.398 121.682 121.223 0.102 0.000 2.350 23 L HA 0.456 4.821 4.340 0.042 0.000 0.260 23 L C -1.659 175.238 176.870 0.044 0.000 1.015 23 L CA -1.653 53.216 54.840 0.049 0.000 0.821 23 L CB 4.346 46.415 42.059 0.017 0.000 1.370 23 L HN 0.728 8.919 8.230 0.136 0.121 0.416 24 N N -0.201 118.513 118.700 0.023 0.000 2.417 24 N HA 0.185 4.936 4.740 0.018 0.000 0.274 24 N C -1.347 174.160 175.510 -0.005 0.000 0.987 24 N CA -0.332 52.725 53.050 0.012 0.000 0.912 24 N CB 1.566 40.060 38.487 0.011 0.000 1.177 24 N HN 0.150 8.541 8.380 0.018 0.000 0.490 25 I N 6.358 126.917 120.570 -0.019 0.000 2.468 25 I HA 0.226 4.376 4.170 -0.033 0.000 0.285 25 I C -1.915 174.168 176.117 -0.057 0.000 1.039 25 I CA -0.651 60.624 61.300 -0.041 0.000 1.074 25 I CB 3.003 40.969 38.000 -0.058 0.000 1.228 25 I HN 0.270 8.471 8.210 -0.016 0.000 0.436 26 Q N 6.794 126.564 119.800 -0.049 0.000 2.325 26 Q HA 0.495 5.020 4.340 -0.058 -0.220 0.262 26 Q C -0.923 175.040 176.000 -0.061 0.000 0.968 26 Q CA -1.715 54.058 55.803 -0.051 0.000 0.877 26 Q CB 0.637 29.356 28.738 -0.031 0.000 1.253 26 Q HN 0.354 8.601 8.270 -0.039 0.000 0.448 27 L N 3.692 124.867 121.223 -0.079 0.000 2.329 27 L HA 0.448 4.915 4.340 -0.065 -0.165 0.279 27 L C -0.488 176.352 176.870 -0.050 0.000 1.014 27 L CA -1.232 53.562 54.840 -0.078 0.000 0.814 27 L CB 2.382 44.364 42.059 -0.129 0.000 1.257 27 L HN 0.465 8.546 8.230 -0.087 0.096 0.424 28 K N 3.283 123.662 120.400 -0.034 0.000 2.310 28 K HA -0.046 4.264 4.320 -0.018 0.000 0.290 28 K C -0.746 175.847 176.600 -0.013 0.000 1.077 28 K CA -1.189 55.087 56.287 -0.020 0.000 0.922 28 K CB -0.381 32.110 32.500 -0.014 0.000 1.057 28 K HN 0.387 8.616 8.250 -0.035 0.000 0.479 29 K N 5.991 126.387 120.400 -0.006 0.000 2.550 29 K HA -0.320 4.005 4.320 0.008 0.000 0.280 29 K C 0.370 176.974 176.600 0.007 0.000 0.987 29 K CA 1.509 57.800 56.287 0.005 0.000 1.048 29 K CB 0.361 32.867 32.500 0.011 0.000 0.879 29 K HN -0.191 7.942 8.250 -0.007 0.112 0.491 30 G N 1.539 110.346 108.800 0.012 0.000 4.885 30 G HA2 0.135 4.100 3.960 0.008 0.000 0.263 30 G HA3 0.135 4.101 3.960 0.010 0.000 0.263 30 G C -0.320 174.590 174.900 0.015 0.000 1.168 30 G CA -0.023 45.084 45.100 0.011 0.000 0.906 30 G HN 0.171 8.472 8.290 0.018 0.000 0.575 31 T N -2.343 112.222 114.554 0.017 0.000 12.724 31 T HA -0.450 3.910 4.350 0.018 0.000 0.418 31 T C 0.424 175.138 174.700 0.024 0.000 1.446 31 T CA 2.541 64.652 62.100 0.018 0.000 2.382 31 T CB -1.695 67.181 68.868 0.014 0.000 2.829 31 T HN 0.056 8.307 8.240 0.017 0.000 0.744 32 E N 4.836 125.051 120.200 0.025 0.000 2.676 32 E HA -0.126 4.240 4.350 0.027 0.000 0.318 32 E C 0.347 176.974 176.600 0.046 0.000 1.514 32 E CA -1.228 55.190 56.400 0.030 0.000 1.667 32 E CB -1.602 28.114 29.700 0.026 0.000 1.336 32 E HN 0.090 8.383 8.360 0.021 0.079 0.492 33 G N 0.198 109.030 108.800 0.054 0.000 2.602 33 G HA2 -0.451 3.561 3.960 0.086 0.000 0.306 33 G HA3 -0.451 3.569 3.960 0.100 0.000 0.306 33 G C -0.588 174.374 174.900 0.103 0.000 1.301 33 G CA 1.185 46.338 45.100 0.088 0.000 0.974 33 G HN 0.149 8.375 8.290 0.043 0.090 0.547 34 L N 0.578 121.910 121.223 0.182 0.000 2.920 34 L HA 0.244 4.663 4.340 0.049 -0.049 0.257 34 L C 0.798 177.769 176.870 0.168 0.000 1.150 34 L CA -0.261 54.657 54.840 0.130 0.000 0.959 34 L CB 0.634 42.705 42.059 0.020 0.000 1.321 34 L HN 0.340 8.727 8.230 0.261 0.000 0.555 35 G N -1.326 107.613 108.800 0.231 0.000 2.212 35 G HA2 -0.414 3.690 3.960 0.130 0.000 0.255 35 G HA3 -0.414 3.619 3.960 0.121 0.000 0.255 35 G C -1.905 173.161 174.900 0.277 0.000 1.062 35 G CA 0.590 45.798 45.100 0.180 0.000 0.815 35 G HN 0.089 8.516 8.290 0.228 0.000 0.497 36 F N -3.179 116.776 119.950 0.008 0.000 2.588 36 F HA 0.562 5.210 4.527 0.013 -0.113 0.314 36 F C -2.673 173.132 175.800 0.008 0.000 1.134 36 F CA -4.189 53.818 58.000 0.011 0.000 0.961 36 F CB 2.337 41.346 39.000 0.015 0.000 1.239 36 F HN -0.954 7.660 8.300 0.524 0.000 0.448 37 S N 3.145 118.728 115.700 -0.195 0.000 2.451 37 S HA 0.446 4.656 4.470 -0.433 0.000 0.301 37 S C -1.462 172.984 174.600 -0.258 0.000 1.116 37 S CA -0.978 57.049 58.200 -0.288 0.000 1.093 37 S CB 2.126 65.248 63.200 -0.130 0.000 1.017 37 S HN 0.592 8.893 8.310 -0.015 0.000 0.482 38 I N -0.086 120.293 120.570 -0.320 0.000 2.441 38 I HA 0.569 4.869 4.170 -0.125 -0.205 0.295 38 I C -0.935 175.064 176.117 -0.196 0.000 0.994 38 I CA -2.162 59.010 61.300 -0.214 0.000 1.144 38 I CB 2.906 40.775 38.000 -0.220 0.000 1.314 38 I HN 0.473 8.455 8.210 -0.381 0.000 0.445 39 T N 3.692 118.109 114.554 -0.229 0.000 2.944 39 T HA 0.282 4.517 4.350 -0.192 0.000 0.284 39 T C -1.545 172.887 174.700 -0.445 0.000 1.010 39 T CA -2.733 59.202 62.100 -0.276 0.000 1.025 39 T CB 1.476 70.222 68.868 -0.204 0.000 1.079 39 T HN 1.014 9.016 8.240 -0.216 0.108 0.516 40 S N 2.626 118.132 115.700 -0.324 0.000 2.502 40 S HA 0.307 4.552 4.470 -0.374 0.000 0.304 40 S C 0.469 174.945 174.600 -0.207 0.000 1.097 40 S CA -1.676 56.352 58.200 -0.286 0.000 1.045 40 S CB 1.465 64.573 63.200 -0.153 0.000 1.019 40 S HN 0.172 8.350 8.310 -0.220 0.000 0.481 41 R N 6.204 126.608 120.500 -0.160 0.000 2.159 41 R HA -0.185 4.222 4.340 0.110 0.000 0.237 41 R C -0.051 176.260 176.300 0.018 0.000 1.131 41 R CA 1.432 57.553 56.100 0.035 0.000 0.982 41 R CB -0.100 30.287 30.300 0.145 0.000 0.868 41 R HN 0.052 8.196 8.270 -0.211 0.000 0.453 42 D N -2.703 117.688 120.400 -0.015 0.000 2.716 42 D HA -0.233 4.396 4.640 -0.019 0.000 0.239 42 D C 0.127 176.431 176.300 0.007 0.000 1.125 42 D CA 1.081 55.076 54.000 -0.009 0.000 0.681 42 D CB -1.369 39.426 40.800 -0.009 0.000 1.070 42 D HN -0.373 7.942 8.370 -0.041 0.030 0.432 43 V N -3.455 116.466 119.914 0.012 0.000 2.295 43 V HA -0.292 3.842 4.120 0.022 0.000 0.246 43 V C 0.611 176.710 176.094 0.009 0.000 1.049 43 V CA 2.691 65.001 62.300 0.017 0.000 1.024 43 V CB 0.230 32.066 31.823 0.021 0.000 0.648 43 V HN 0.202 8.397 8.190 0.009 0.000 0.447 44 T N -4.635 109.921 114.554 0.003 0.000 2.841 44 T HA 0.114 4.465 4.350 0.001 0.000 0.296 44 T C 0.926 175.624 174.700 -0.004 0.000 1.166 44 T CA -1.322 60.778 62.100 0.000 0.000 1.007 44 T CB 1.096 69.965 68.868 0.001 0.000 1.253 44 T HN -0.779 7.462 8.240 0.001 0.000 0.511 45 I N 1.647 122.214 120.570 -0.004 0.000 2.091 45 I HA -0.164 4.001 4.170 -0.008 0.000 0.239 45 I C 0.166 176.278 176.117 -0.008 0.000 1.061 45 I CA 1.311 62.608 61.300 -0.006 0.000 1.317 45 I CB 0.292 38.289 38.000 -0.005 0.000 1.031 45 I HN 0.292 8.500 8.210 -0.003 0.000 0.401 46 G N -1.795 107.001 108.800 -0.006 0.000 3.846 46 G HA2 0.188 4.143 3.960 -0.009 0.000 0.281 46 G HA3 0.188 4.144 3.960 -0.007 0.000 0.281 46 G C -1.550 173.347 174.900 -0.005 0.000 1.384 46 G CA 0.153 45.248 45.100 -0.007 0.000 0.641 46 G HN -0.483 7.804 8.290 -0.005 0.000 0.458 47 G N 0.248 109.045 108.800 -0.004 0.000 2.553 47 G HA2 0.070 4.028 3.960 -0.003 0.000 0.190 47 G HA3 0.070 4.029 3.960 -0.001 0.000 0.190 47 G C -1.747 173.152 174.900 -0.002 0.000 1.217 47 G CA 0.519 45.618 45.100 -0.003 0.000 0.654 47 G HN 0.113 8.400 8.290 -0.005 0.000 0.727 48 S N -0.747 114.953 115.700 -0.000 0.000 2.545 48 S HA 0.131 4.601 4.470 -0.000 0.000 0.259 48 S C -1.951 172.653 174.600 0.006 0.000 1.092 48 S CA 0.169 58.370 58.200 0.002 0.000 1.054 48 S CB 1.054 64.255 63.200 0.002 0.000 1.146 48 S HN -0.318 7.992 8.310 0.000 0.000 0.447 49 A N 5.263 128.086 122.820 0.004 0.000 2.359 49 A HA 0.379 4.713 4.320 0.023 0.000 0.303 49 A C -2.800 174.792 177.584 0.014 0.000 1.066 49 A CA -2.642 49.401 52.037 0.009 0.000 0.730 49 A CB 1.400 20.396 19.000 -0.007 0.000 1.211 49 A HN 0.026 8.175 8.150 -0.001 0.000 0.439 50 P HA 0.029 4.496 4.420 0.079 0.000 0.271 50 P C -1.853 175.467 177.300 0.033 0.000 1.220 50 P CA -0.457 62.706 63.100 0.105 0.000 0.768 50 P CB 0.604 32.427 31.700 0.206 0.000 0.848 51 I N 1.587 122.160 120.570 0.006 0.000 2.441 51 I HA 0.727 4.789 4.170 -0.446 -0.160 0.295 51 I C -0.988 175.121 176.117 -0.014 0.000 0.994 51 I CA -1.313 59.885 61.300 -0.170 0.000 1.144 51 I CB 2.056 39.998 38.000 -0.096 0.000 1.314 51 I HN 0.378 8.626 8.210 0.064 0.000 0.445 52 Y N 1.098 121.426 120.300 0.048 0.000 2.513 52 Y HA 0.341 4.974 4.550 0.096 -0.025 0.340 52 Y C -1.403 174.531 175.900 0.057 0.000 1.055 52 Y CA -2.504 55.639 58.100 0.071 0.000 1.020 52 Y CB 2.171 40.676 38.460 0.074 0.000 1.301 52 Y HN 0.391 8.183 8.280 -0.813 0.000 0.453 53 V N 3.660 123.719 119.914 0.241 0.000 2.479 53 V HA -0.272 4.049 4.120 0.086 -0.150 0.284 53 V C 0.930 177.118 176.094 0.157 0.000 0.981 53 V CA 0.878 63.284 62.300 0.176 0.000 1.139 53 V CB -1.806 30.167 31.823 0.250 0.000 0.947 53 V HN 0.340 8.698 8.190 0.279 0.000 0.468 54 K N 8.539 128.985 120.400 0.077 0.000 2.147 54 K HA -0.270 4.141 4.320 0.152 0.000 0.205 54 K C -0.287 176.355 176.600 0.069 0.000 1.049 54 K CA 1.923 58.259 56.287 0.081 0.000 0.936 54 K CB 0.255 32.763 32.500 0.014 0.000 0.722 54 K HN 0.522 8.684 8.250 0.001 0.088 0.446 55 N N -5.109 113.625 118.700 0.057 0.000 3.049 55 N HA 0.035 4.814 4.740 0.065 0.000 0.244 55 N C -2.789 172.766 175.510 0.074 0.000 1.203 55 N CA -0.523 52.561 53.050 0.057 0.000 0.945 55 N CB 2.291 40.800 38.487 0.035 0.000 1.616 55 N HN -0.513 7.872 8.380 0.046 0.022 0.505 56 I N 1.621 122.241 120.570 0.083 0.000 2.301 56 I HA 0.095 4.358 4.170 0.156 0.000 0.292 56 I C 0.066 176.227 176.117 0.074 0.000 1.046 56 I CA -2.137 59.225 61.300 0.104 0.000 1.282 56 I CB -1.455 36.598 38.000 0.090 0.000 1.409 56 I HN 0.151 8.402 8.210 0.068 0.000 0.484 57 L N 7.644 128.915 121.223 0.080 0.000 2.467 57 L HA 0.162 4.526 4.340 0.040 0.000 0.270 57 L C -0.177 176.723 176.870 0.050 0.000 1.205 57 L CA -2.054 52.819 54.840 0.055 0.000 0.828 57 L CB -0.500 41.589 42.059 0.051 0.000 1.101 57 L HN -0.256 7.962 8.230 0.109 0.078 0.479 58 P HA 0.030 4.467 4.420 0.028 0.000 0.255 58 P C -1.675 175.641 177.300 0.027 0.000 1.427 58 P CA -0.349 62.768 63.100 0.028 0.000 0.863 58 P CB -0.280 31.432 31.700 0.021 0.000 1.444 59 R N -1.011 119.510 120.500 0.035 0.000 2.850 59 R HA 0.249 4.604 4.340 0.026 0.000 0.266 59 R C -1.265 175.061 176.300 0.043 0.000 1.782 59 R CA -0.357 55.762 56.100 0.032 0.000 1.310 59 R CB 0.470 30.786 30.300 0.026 0.000 1.337 59 R HN -0.222 7.961 8.270 0.043 0.113 0.546 60 G N -1.462 107.362 108.800 0.040 0.000 2.349 60 G HA2 0.057 4.177 3.960 0.045 0.000 0.294 60 G HA3 0.057 4.199 3.960 0.072 -0.139 0.294 60 G C -1.786 173.128 174.900 0.024 0.000 1.380 60 G CA 0.136 45.264 45.100 0.047 0.000 0.811 60 G HN -0.495 7.813 8.290 0.031 0.000 0.519 61 A N -0.697 122.131 122.820 0.013 0.000 2.016 61 A HA -0.068 4.418 4.320 -0.007 -0.170 0.217 61 A C 1.150 178.714 177.584 -0.033 0.000 1.162 61 A CA 2.243 54.272 52.037 -0.012 0.000 0.662 61 A CB 0.331 19.318 19.000 -0.022 0.000 0.812 61 A HN 0.559 8.656 8.150 0.024 0.067 0.450 62 A N -0.116 122.676 122.820 -0.046 0.000 1.841 62 A HA -0.291 3.972 4.320 -0.097 0.000 0.214 62 A C 1.607 179.176 177.584 -0.025 0.000 1.195 62 A CA 3.092 55.088 52.037 -0.069 0.000 0.611 62 A CB -0.858 18.078 19.000 -0.106 0.000 0.835 62 A HN 0.454 8.438 8.150 -0.028 0.150 0.443 63 I N -2.717 117.856 120.570 0.004 0.000 2.286 63 I HA -0.462 3.713 4.170 0.009 0.000 0.248 63 I C 1.383 177.502 176.117 0.002 0.000 1.115 63 I CA 2.759 64.066 61.300 0.010 0.000 1.392 63 I CB 0.124 38.139 38.000 0.024 0.000 1.065 63 I HN -0.130 8.091 8.210 0.019 0.000 0.418 64 Q N -2.011 117.789 119.800 0.000 0.000 2.123 64 Q HA -0.256 4.084 4.340 0.001 0.000 0.199 64 Q C 1.953 177.948 176.000 -0.008 0.000 0.966 64 Q CA 2.274 58.075 55.803 -0.002 0.000 0.845 64 Q CB -0.058 28.680 28.738 -0.000 0.000 0.907 64 Q HN -0.631 7.628 8.270 0.002 0.013 0.439 65 D N -0.411 119.979 120.400 -0.016 0.000 2.183 65 D HA -0.115 4.514 4.640 -0.017 0.000 0.203 65 D C 0.686 176.975 176.300 -0.019 0.000 0.969 65 D CA 1.360 55.348 54.000 -0.021 0.000 0.842 65 D CB 0.591 41.371 40.800 -0.034 0.000 0.957 65 D HN -0.224 7.945 8.370 -0.019 0.190 0.484 66 G N -2.182 106.608 108.800 -0.017 0.000 2.351 66 G HA2 -0.346 3.607 3.960 -0.010 0.000 0.297 66 G HA3 -0.346 3.607 3.960 -0.011 0.000 0.297 66 G C -0.428 174.462 174.900 -0.018 0.000 1.054 66 G CA 0.910 46.002 45.100 -0.014 0.000 1.123 66 G HN -0.040 8.138 8.290 -0.017 0.101 0.512 67 R N -3.310 117.175 120.500 -0.025 0.000 2.622 67 R HA 0.129 4.456 4.340 -0.021 0.000 0.180 67 R C -1.607 174.677 176.300 -0.028 0.000 0.813 67 R CA 0.658 56.742 56.100 -0.027 0.000 1.049 67 R CB 2.185 32.464 30.300 -0.034 0.000 1.438 67 R HN -0.350 7.902 8.270 -0.029 0.000 0.636 68 L N 0.345 121.545 121.223 -0.037 0.000 2.287 68 L HA 0.333 4.662 4.340 -0.019 0.000 0.287 68 L C -1.423 175.445 176.870 -0.004 0.000 1.022 68 L CA -0.583 54.239 54.840 -0.030 0.000 0.814 68 L CB 0.847 42.865 42.059 -0.069 0.000 1.217 68 L HN -0.200 8.001 8.230 -0.048 0.000 0.420 69 K N 5.354 125.760 120.400 0.011 0.000 2.502 69 K HA 0.184 4.522 4.320 0.031 0.000 0.256 69 K C -0.519 176.113 176.600 0.053 0.000 1.053 69 K CA -1.942 54.361 56.287 0.027 0.000 1.002 69 K CB 2.595 35.102 32.500 0.011 0.000 1.384 69 K HN 0.145 8.398 8.250 0.005 0.000 0.537 70 A N -1.828 121.024 122.820 0.053 0.000 2.272 70 A HA 0.027 4.408 4.320 0.101 0.000 0.275 70 A C 0.487 178.101 177.584 0.050 0.000 1.096 70 A CA -0.202 51.877 52.037 0.069 0.000 0.822 70 A CB 1.171 20.208 19.000 0.061 0.000 1.088 70 A HN 0.055 8.229 8.150 0.039 0.000 0.495 71 G N -2.380 106.459 108.800 0.065 0.000 2.147 71 G HA2 -0.397 3.581 3.960 0.029 0.000 0.244 71 G HA3 -0.397 3.562 3.960 -0.002 0.000 0.244 71 G C -1.563 173.348 174.900 0.018 0.000 1.005 71 G CA 0.184 45.300 45.100 0.027 0.000 0.713 71 G HN 0.047 8.395 8.290 0.096 0.000 0.515 72 D N -2.448 118.002 120.400 0.083 0.000 2.299 72 D HA 0.343 5.172 4.640 0.037 -0.167 0.243 72 D C -1.753 174.673 176.300 0.210 0.000 0.982 72 D CA -2.074 51.985 54.000 0.098 0.000 0.924 72 D CB 2.835 43.687 40.800 0.086 0.000 1.238 72 D HN -0.839 7.566 8.370 0.119 0.036 0.484 73 R N -0.348 120.299 120.500 0.245 0.000 2.437 73 R HA 0.214 4.877 4.340 0.393 -0.087 0.310 73 R C -1.058 175.395 176.300 0.255 0.000 0.955 73 R CA -1.357 54.936 56.100 0.321 0.000 0.851 73 R CB 2.511 33.016 30.300 0.341 0.000 1.161 73 R HN -0.111 8.252 8.270 0.231 0.046 0.446 74 L N 6.322 127.675 121.223 0.216 0.000 2.456 74 L HA -0.143 4.420 4.340 0.156 -0.130 0.277 74 L C -0.249 176.692 176.870 0.118 0.000 1.124 74 L CA 1.326 56.263 54.840 0.160 0.000 0.880 74 L CB -0.454 41.698 42.059 0.155 0.000 1.192 74 L HN 0.308 8.676 8.230 0.229 0.000 0.463 75 I N 3.649 124.279 120.570 0.099 0.000 2.852 75 I HA -0.159 4.032 4.170 0.035 0.000 0.264 75 I C -0.305 175.834 176.117 0.037 0.000 1.179 75 I CA 1.374 62.703 61.300 0.049 0.000 1.480 75 I CB 0.645 38.661 38.000 0.028 0.000 1.111 75 I HN 0.781 8.953 8.210 0.113 0.106 0.441 76 E N -3.215 117.014 120.200 0.048 0.000 2.400 76 E HA 0.498 5.010 4.350 0.033 -0.142 0.285 76 E C -2.330 174.294 176.600 0.041 0.000 1.005 76 E CA -0.227 56.195 56.400 0.036 0.000 0.816 76 E CB 4.737 34.451 29.700 0.023 0.000 1.220 76 E HN -0.563 7.834 8.360 0.062 0.000 0.426 77 V N 1.810 121.747 119.914 0.038 0.000 2.577 77 V HA 0.397 4.695 4.120 0.032 -0.159 0.303 77 V C 0.166 176.276 176.094 0.026 0.000 1.042 77 V CA -1.442 60.881 62.300 0.038 0.000 0.872 77 V CB 2.917 34.777 31.823 0.061 0.000 0.998 77 V HN 0.199 8.409 8.190 0.034 0.000 0.423 78 N N 7.952 126.662 118.700 0.017 0.000 2.708 78 N HA -0.438 4.307 4.740 0.007 0.000 0.249 78 N C 0.083 175.600 175.510 0.012 0.000 1.097 78 N CA 1.634 54.691 53.050 0.012 0.000 0.710 78 N CB -0.262 38.234 38.487 0.016 0.000 1.032 78 N HN 1.162 9.433 8.380 0.013 0.116 0.551 79 G N -4.495 104.312 108.800 0.012 0.000 2.143 79 G HA2 -0.463 3.503 3.960 0.010 0.000 0.248 79 G HA3 -0.463 3.502 3.960 0.008 0.000 0.248 79 G C -1.189 173.717 174.900 0.011 0.000 0.991 79 G CA 0.176 45.282 45.100 0.010 0.000 0.689 79 G HN 0.315 8.586 8.290 0.013 0.027 0.522 80 V N 0.234 120.157 119.914 0.015 0.000 2.630 80 V HA 0.054 4.180 4.120 0.011 0.000 0.305 80 V C -1.127 174.976 176.094 0.015 0.000 1.046 80 V CA -0.893 61.415 62.300 0.014 0.000 0.934 80 V CB 1.946 33.779 31.823 0.017 0.000 1.003 80 V HN -0.353 7.670 8.190 0.018 0.178 0.451 81 D N 3.563 123.970 120.400 0.011 0.000 2.347 81 D HA 0.077 4.723 4.640 0.010 0.000 0.235 81 D C 0.106 176.413 176.300 0.011 0.000 1.149 81 D CA -0.234 53.772 54.000 0.009 0.000 0.850 81 D CB 0.363 41.165 40.800 0.003 0.000 1.061 81 D HN 0.286 8.661 8.370 0.009 0.000 0.487 82 L N 4.262 125.495 121.223 0.017 0.000 2.672 82 L HA 0.123 4.472 4.340 0.014 0.000 0.236 82 L C 0.105 176.983 176.870 0.012 0.000 1.186 82 L CA -0.619 54.231 54.840 0.018 0.000 0.977 82 L CB -0.751 41.326 42.059 0.030 0.000 1.203 82 L HN 0.150 8.392 8.230 0.020 0.000 0.448 83 A N 0.308 123.133 122.820 0.007 0.000 3.215 83 A HA 0.151 4.475 4.320 0.007 0.000 0.269 83 A C -0.755 176.830 177.584 0.001 0.000 1.517 83 A CA -0.606 51.432 52.037 0.003 0.000 1.221 83 A CB -1.821 17.177 19.000 -0.004 0.000 1.160 83 A HN -0.337 7.817 8.150 0.006 -0.001 0.620 84 G N -0.673 108.127 108.800 0.001 0.000 3.259 84 G HA2 -0.190 3.914 3.960 -0.001 0.000 0.217 84 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 84 G C -0.261 174.638 174.900 -0.002 0.000 0.993 84 G CA 0.189 45.289 45.100 -0.001 0.000 0.836 84 G HN -0.445 7.784 8.290 0.002 0.062 0.514 85 K N -0.164 120.235 120.400 -0.002 0.000 1.983 85 K HA -0.171 4.147 4.320 -0.003 0.000 0.225 85 K C -1.196 175.398 176.600 -0.009 0.000 1.030 85 K CA 2.207 58.492 56.287 -0.003 0.000 1.027 85 K CB 0.775 33.275 32.500 -0.000 0.000 0.757 85 K HN 0.162 8.413 8.250 0.001 0.000 0.444 86 S N -7.444 108.248 115.700 -0.014 0.000 2.686 86 S HA -0.035 4.420 4.470 -0.025 0.000 0.272 86 S C -0.652 173.927 174.600 -0.034 0.000 0.937 86 S CA -0.723 57.463 58.200 -0.023 0.000 1.009 86 S CB 0.952 64.140 63.200 -0.020 0.000 1.276 86 S HN -0.311 7.992 8.310 -0.012 0.000 0.459 87 Q N 3.470 123.241 119.800 -0.048 0.000 2.016 87 Q HA -0.249 4.045 4.340 -0.076 0.000 0.200 87 Q C 1.462 177.428 176.000 -0.056 0.000 0.978 87 Q CA 3.297 59.061 55.803 -0.066 0.000 0.833 87 Q CB -0.122 28.568 28.738 -0.079 0.000 0.895 87 Q HN 0.661 8.904 8.270 -0.045 0.000 0.427 88 E N -2.156 118.017 120.200 -0.044 0.000 2.150 88 E HA -0.288 4.036 4.350 -0.043 0.000 0.193 88 E C 2.416 179.000 176.600 -0.027 0.000 0.985 88 E CA 3.010 59.388 56.400 -0.036 0.000 0.814 88 E CB -0.242 29.440 29.700 -0.029 0.000 0.752 88 E HN -0.301 8.034 8.360 -0.042 0.000 0.466 89 E N -0.356 119.831 120.200 -0.022 0.000 2.047 89 E HA -0.239 4.105 4.350 -0.010 0.000 0.191 89 E C 2.381 178.976 176.600 -0.008 0.000 0.987 89 E CA 2.758 59.150 56.400 -0.012 0.000 0.799 89 E CB -0.165 29.529 29.700 -0.010 0.000 0.752 89 E HN -0.714 7.526 8.360 -0.025 0.105 0.449 90 V N 0.726 120.632 119.914 -0.012 0.000 2.237 90 V HA -0.440 3.688 4.120 0.013 0.000 0.245 90 V C 2.142 178.234 176.094 -0.002 0.000 1.046 90 V CA 4.481 66.780 62.300 -0.002 0.000 1.007 90 V CB -0.119 31.698 31.823 -0.010 0.000 0.638 90 V HN 0.314 8.367 8.190 -0.021 0.125 0.445 91 V N -1.682 118.212 119.914 -0.034 0.000 2.469 91 V HA -0.593 3.491 4.120 -0.059 0.000 0.251 91 V C 1.595 177.679 176.094 -0.017 0.000 1.064 91 V CA 5.019 67.290 62.300 -0.048 0.000 1.066 91 V CB -0.581 31.195 31.823 -0.079 0.000 0.667 91 V HN 0.537 8.590 8.190 -0.046 0.109 0.461 92 S N 0.398 116.091 115.700 -0.011 0.000 2.368 92 S HA -0.297 4.170 4.470 -0.005 0.000 0.224 92 S C 1.906 176.512 174.600 0.011 0.000 1.029 92 S CA 3.423 61.621 58.200 -0.002 0.000 0.988 92 S CB -0.230 62.967 63.200 -0.005 0.000 0.838 92 S HN -0.246 7.831 8.310 -0.016 0.224 0.462 93 L N -0.607 120.627 121.223 0.017 0.000 2.083 93 L HA -0.231 4.121 4.340 0.021 0.000 0.209 93 L C 1.438 178.334 176.870 0.043 0.000 1.083 93 L CA 3.275 58.131 54.840 0.027 0.000 0.752 93 L CB -0.468 41.608 42.059 0.029 0.000 0.899 93 L HN -0.245 7.912 8.230 0.013 0.081 0.433 94 L N -4.359 116.901 121.223 0.061 0.000 2.095 94 L HA 0.023 4.420 4.340 0.095 0.000 0.204 94 L C 2.908 179.821 176.870 0.071 0.000 1.080 94 L CA 1.970 56.868 54.840 0.097 0.000 0.759 94 L CB -0.753 41.415 42.059 0.181 0.000 0.914 94 L HN -0.599 7.649 8.230 0.051 0.013 0.439 95 R N -2.574 117.951 120.500 0.042 0.000 2.120 95 R HA -0.296 4.065 4.340 0.034 0.000 0.234 95 R C 1.356 177.671 176.300 0.024 0.000 1.123 95 R CA 2.783 58.899 56.100 0.027 0.000 0.975 95 R CB -0.156 30.148 30.300 0.006 0.000 0.866 95 R HN 0.200 8.375 8.270 0.031 0.114 0.446 96 S N -2.982 112.732 115.700 0.023 0.000 2.402 96 S HA -0.102 4.376 4.470 0.014 0.000 0.229 96 S C 0.121 174.734 174.600 0.022 0.000 1.021 96 S CA 1.276 59.487 58.200 0.019 0.000 0.974 96 S CB 0.409 63.618 63.200 0.016 0.000 0.800 96 S HN -0.268 7.937 8.310 0.025 0.120 0.484 97 T N 2.972 117.544 114.554 0.030 0.000 2.946 97 T HA -0.145 4.218 4.350 0.022 0.000 0.311 97 T C -1.228 173.488 174.700 0.026 0.000 1.063 97 T CA 1.570 63.687 62.100 0.028 0.000 1.139 97 T CB 0.587 69.477 68.868 0.037 0.000 0.994 97 T HN -0.802 7.332 8.240 0.036 0.128 0.547 98 K N 2.718 123.129 120.400 0.019 0.000 2.316 98 K HA 0.264 4.595 4.320 0.019 0.000 0.234 98 K C -0.636 175.973 176.600 0.014 0.000 1.054 98 K CA -1.810 54.487 56.287 0.016 0.000 0.879 98 K CB 2.167 34.674 32.500 0.012 0.000 1.252 98 K HN -0.035 8.225 8.250 0.017 0.000 0.471 99 M N -2.344 117.264 119.600 0.013 0.000 2.243 99 M HA -0.252 4.357 4.480 0.011 -0.123 0.309 99 M C -0.047 176.257 176.300 0.007 0.000 1.050 99 M CA 1.850 57.156 55.300 0.010 0.000 1.139 99 M CB -0.334 32.271 32.600 0.009 0.000 1.457 99 M HN -0.056 8.241 8.290 0.013 0.000 0.440 100 E N -2.529 117.674 120.200 0.005 0.000 2.246 100 E HA -0.310 4.041 4.350 0.001 0.000 0.211 100 E C -1.338 175.263 176.600 0.003 0.000 1.278 100 E CA 1.094 57.495 56.400 0.003 0.000 0.694 100 E CB -2.592 27.110 29.700 0.003 0.000 1.166 100 E HN 0.100 8.463 8.360 0.005 0.000 0.370 101 G N -2.543 106.258 108.800 0.002 0.000 2.160 101 G HA2 0.150 4.110 3.960 0.001 0.000 0.288 101 G HA3 0.150 4.112 3.960 0.004 0.000 0.288 101 G C -1.750 173.148 174.900 -0.003 0.000 1.335 101 G CA 0.051 45.152 45.100 0.001 0.000 1.249 101 G HN -0.497 7.793 8.290 0.001 0.000 0.614 102 T N 8.569 123.119 114.554 -0.007 0.000 2.751 102 T HA -0.078 4.389 4.350 -0.018 -0.128 0.290 102 T C -0.160 174.532 174.700 -0.015 0.000 0.919 102 T CA 0.784 62.876 62.100 -0.014 0.000 1.136 102 T CB 0.413 69.273 68.868 -0.014 0.000 0.875 102 T HN 0.090 8.327 8.240 -0.005 0.000 0.532 103 V N 9.590 129.490 119.914 -0.023 0.000 2.368 103 V HA 0.039 4.153 4.120 -0.009 0.000 0.266 103 V C -0.876 175.195 176.094 -0.037 0.000 1.045 103 V CA -1.444 60.843 62.300 -0.022 0.000 0.899 103 V CB 0.184 31.996 31.823 -0.017 0.000 1.006 103 V HN 0.946 9.028 8.190 -0.030 0.090 0.470 104 S N 8.499 124.186 115.700 -0.022 0.000 2.405 104 S HA 0.082 4.650 4.470 -0.035 -0.119 0.291 104 S C -1.242 173.347 174.600 -0.018 0.000 1.137 104 S CA -0.325 57.861 58.200 -0.023 0.000 1.061 104 S CB -0.449 62.745 63.200 -0.011 0.000 1.001 104 S HN 0.563 8.866 8.310 -0.012 0.000 0.507 105 L N 8.245 129.446 121.223 -0.037 0.000 2.277 105 L HA 0.355 4.835 4.340 0.007 -0.137 0.284 105 L C -0.889 175.982 176.870 0.001 0.000 1.028 105 L CA -1.026 53.802 54.840 -0.021 0.000 0.835 105 L CB 0.832 42.849 42.059 -0.071 0.000 1.215 105 L HN 1.083 9.177 8.230 -0.060 0.101 0.425 106 L N 7.521 128.761 121.223 0.027 0.000 2.325 106 L HA 0.386 4.888 4.340 0.037 -0.141 0.284 106 L C -1.441 175.476 176.870 0.080 0.000 1.089 106 L CA -0.161 54.706 54.840 0.046 0.000 0.836 106 L CB 1.019 43.104 42.059 0.044 0.000 1.184 106 L HN 1.054 9.199 8.230 0.030 0.102 0.444 107 V N 1.593 121.562 119.914 0.091 0.000 3.211 107 V HA 0.874 5.251 4.120 0.158 -0.162 0.319 107 V C -2.038 174.187 176.094 0.218 0.000 1.096 107 V CA -3.278 59.105 62.300 0.138 0.000 1.029 107 V CB 2.897 34.779 31.823 0.098 0.000 1.137 107 V HN 0.801 9.031 8.190 0.066 0.000 0.453 108 F N 1.920 121.893 119.950 0.039 0.000 2.612 108 F HA 0.432 5.077 4.527 0.016 -0.108 0.332 108 F C -2.148 173.661 175.800 0.015 0.000 1.167 108 F CA -1.846 56.169 58.000 0.024 0.000 0.970 108 F CB 2.610 41.625 39.000 0.025 0.000 1.234 108 F HN -0.080 8.457 8.300 0.255 -0.084 0.453 109 R N 7.291 127.506 120.500 -0.475 0.000 2.410 109 R HA 0.239 4.424 4.340 -0.258 0.000 0.288 109 R C -1.520 174.377 176.300 -0.671 0.000 1.051 109 R CA -0.626 55.224 56.100 -0.418 0.000 1.021 109 R CB 2.686 32.842 30.300 -0.239 0.000 1.032 109 R HN 0.774 8.812 8.270 -0.386 0.000 0.481 110 Q N 4.891 124.452 119.800 -0.398 0.000 2.304 110 Q HA 0.305 4.504 4.340 -0.398 -0.098 0.270 110 Q C -1.213 174.684 176.000 -0.173 0.000 1.035 110 Q CA -0.656 54.958 55.803 -0.316 0.000 0.781 110 Q CB 3.377 31.988 28.738 -0.211 0.000 1.261 110 Q HN 0.382 8.493 8.270 -0.264 0.000 0.444 111 E N 3.990 124.108 120.200 -0.136 0.000 2.342 111 E HA 0.026 4.326 4.350 -0.084 0.000 0.257 111 E C -0.197 176.366 176.600 -0.062 0.000 1.150 111 E CA -0.230 56.118 56.400 -0.086 0.000 0.926 111 E CB 0.895 30.553 29.700 -0.070 0.000 1.074 111 E HN 0.292 8.564 8.360 -0.148 0.000 0.449 112 E N -0.608 119.564 120.200 -0.046 0.000 2.651 112 E HA 0.098 4.427 4.350 -0.035 0.000 0.213 112 E C -1.290 175.294 176.600 -0.025 0.000 1.028 112 E CA -0.497 55.883 56.400 -0.034 0.000 1.183 112 E CB 0.450 30.132 29.700 -0.030 0.000 1.188 112 E HN 0.033 8.366 8.360 -0.044 0.000 0.444 113 A N 0.000 122.805 122.820 -0.025 0.000 2.254 113 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 113 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 113 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 113 A HN 0.000 8.054 8.150 -0.031 0.078 0.486