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 2co8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGQHQ EAGAGDLCAL CGEHLYVLER LCVNGHFFHR SCFRCHTCEA DATA SEQUENCE TLWPGGYEQH PGDGHFYCLQ HLPQTDSGPS SG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.858 116.561 115.700 0.004 0.000 2.756 2 S HA 0.408 4.880 4.470 0.004 0.000 0.303 2 S C -1.353 173.249 174.600 0.004 0.000 1.135 2 S CA 0.066 58.268 58.200 0.004 0.000 1.066 2 S CB 0.692 63.894 63.200 0.003 0.000 1.008 2 S HN 0.117 8.430 8.310 0.004 0.000 0.482 3 S N 3.805 119.508 115.700 0.004 0.000 2.587 3 S HA 0.091 4.564 4.470 0.005 0.000 0.269 3 S C -0.301 174.302 174.600 0.005 0.000 1.154 3 S CA 0.322 58.525 58.200 0.005 0.000 0.824 3 S CB 1.179 64.382 63.200 0.005 0.000 1.118 3 S HN 0.350 8.662 8.310 0.004 0.000 0.462 4 G N 1.505 110.309 108.800 0.006 0.000 3.161 4 G HA2 0.223 4.186 3.960 0.005 0.000 0.328 4 G HA3 0.223 4.186 3.960 0.006 0.000 0.328 4 G C -1.269 173.636 174.900 0.008 0.000 1.037 4 G CA -0.226 44.877 45.100 0.006 0.000 1.416 4 G HN 0.152 8.445 8.290 0.006 0.000 0.486 5 S N 3.556 119.261 115.700 0.008 0.000 2.789 5 S HA 0.162 4.640 4.470 0.013 0.000 0.286 5 S C -0.842 173.764 174.600 0.010 0.000 1.153 5 S CA 0.133 58.340 58.200 0.011 0.000 1.084 5 S CB 0.329 63.536 63.200 0.011 0.000 1.036 5 S HN -0.027 8.287 8.310 0.007 0.000 0.484 6 S N 5.467 121.174 115.700 0.012 0.000 2.680 6 S HA 0.238 4.712 4.470 0.007 0.000 0.262 6 S C -0.996 173.611 174.600 0.011 0.000 1.138 6 S CA 1.034 59.239 58.200 0.007 0.000 1.072 6 S CB 1.136 64.336 63.200 0.001 0.000 1.097 6 S HN 0.119 8.438 8.310 0.014 0.000 0.468 7 G N 2.879 111.688 108.800 0.015 0.000 3.705 7 G HA2 -0.138 3.812 3.960 -0.018 0.000 0.237 7 G HA3 -0.138 3.857 3.960 0.057 0.000 0.237 7 G C -1.621 173.322 174.900 0.072 0.000 3.926 7 G CA 0.010 45.127 45.100 0.027 0.000 0.492 7 G HN 0.008 8.306 8.290 0.014 0.000 0.257 8 Q N 1.400 121.207 119.800 0.012 0.000 2.257 8 Q HA 0.355 4.798 4.340 0.172 0.000 0.262 8 Q C -0.809 175.176 176.000 -0.026 0.000 0.997 8 Q CA -0.461 55.384 55.803 0.070 0.000 0.873 8 Q CB 1.818 30.576 28.738 0.033 0.000 1.312 8 Q HN -0.138 8.109 8.270 -0.039 0.000 0.450 9 H N 2.468 121.541 119.070 0.004 0.000 2.792 9 H HA 0.298 4.856 4.556 0.004 0.000 0.298 9 H C -1.137 174.194 175.328 0.005 0.000 1.042 9 H CA -0.299 55.751 56.048 0.005 0.000 1.300 9 H CB -0.039 29.726 29.762 0.004 0.000 1.431 9 H HN 0.219 8.655 8.280 0.259 0.000 0.496 10 Q N 3.379 123.215 119.800 0.060 0.000 2.626 10 Q HA 0.261 4.636 4.340 0.059 0.000 0.300 10 Q C -1.552 174.461 176.000 0.023 0.000 0.988 10 Q CA -0.859 54.970 55.803 0.044 0.000 0.761 10 Q CB 2.509 31.265 28.738 0.029 0.000 1.494 10 Q HN 0.434 8.706 8.270 0.003 0.000 0.439 11 E N -0.526 119.687 120.200 0.022 0.000 2.445 11 E HA 0.586 4.941 4.350 0.007 0.000 0.279 11 E C -1.732 174.876 176.600 0.012 0.000 1.018 11 E CA -0.694 55.715 56.400 0.014 0.000 0.816 11 E CB 1.689 31.401 29.700 0.019 0.000 1.356 11 E HN 0.503 8.878 8.360 0.025 0.000 0.462 12 A N -0.159 122.665 122.820 0.007 0.000 1.921 12 A HA 0.652 4.975 4.320 0.005 0.000 0.202 12 A C 0.635 178.217 177.584 -0.002 0.000 1.721 12 A CA 1.353 53.392 52.037 0.003 0.000 1.025 12 A CB 0.736 19.735 19.000 -0.002 0.000 1.060 12 A HN 1.002 9.156 8.150 0.005 0.000 0.535 13 G N -0.887 107.911 108.800 -0.004 0.000 2.498 13 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.651 13 G HA3 -0.192 3.761 3.960 -0.012 0.000 0.651 13 G C -0.817 174.070 174.900 -0.021 0.000 1.284 13 G CA -0.979 44.115 45.100 -0.009 0.000 0.950 13 G HN -0.294 7.995 8.290 -0.002 0.000 0.511 14 A N -0.724 122.077 122.820 -0.032 0.000 2.492 14 A HA 0.056 4.365 4.320 -0.019 0.000 0.236 14 A C 1.127 178.683 177.584 -0.046 0.000 1.078 14 A CA -0.037 51.979 52.037 -0.036 0.000 0.773 14 A CB 0.679 19.651 19.000 -0.045 0.000 1.023 14 A HN 0.010 8.142 8.150 -0.029 0.000 0.504 15 G N -0.341 108.448 108.800 -0.020 0.000 3.455 15 G HA2 0.003 3.956 3.960 -0.010 0.000 0.250 15 G HA3 0.003 3.979 3.960 0.027 0.000 0.250 15 G C -0.847 174.065 174.900 0.019 0.000 1.071 15 G CA -0.109 44.992 45.100 0.003 0.000 1.812 15 G HN 0.185 8.470 8.290 -0.009 0.000 0.643 16 D N 0.300 120.654 120.400 -0.078 0.000 2.963 16 D HA 0.241 4.842 4.640 -0.064 0.000 0.361 16 D C -1.929 174.226 176.300 -0.242 0.000 1.317 16 D CA -0.359 53.542 54.000 -0.165 0.000 0.832 16 D CB 0.991 41.634 40.800 -0.262 0.000 1.135 16 D HN -0.422 7.787 8.370 -0.114 0.093 0.476 17 L N -2.143 118.991 121.223 -0.148 0.000 2.408 17 L HA 0.609 4.953 4.340 -0.179 -0.112 0.268 17 L C -0.277 176.485 176.870 -0.181 0.000 0.986 17 L CA -1.785 52.962 54.840 -0.156 0.000 0.820 17 L CB 2.950 44.945 42.059 -0.106 0.000 1.303 17 L HN -0.561 7.622 8.230 -0.078 0.000 0.411 18 C N 2.437 121.561 119.300 -0.294 0.000 2.824 18 C HA -0.204 4.178 4.460 -0.505 -0.225 0.395 18 C C 1.092 175.926 174.990 -0.259 0.000 1.240 18 C CA 0.922 59.686 59.018 -0.423 0.000 1.892 18 C CB 1.710 29.043 27.740 -0.678 0.000 2.683 18 C HN 0.086 8.137 8.230 -0.299 0.000 0.691 19 A N 5.031 127.659 122.820 -0.320 0.000 1.993 19 A HA 0.042 4.269 4.320 -0.155 0.000 0.207 19 A C 0.982 178.600 177.584 0.056 0.000 1.224 19 A CA 1.837 53.773 52.037 -0.168 0.000 0.749 19 A CB 0.072 18.902 19.000 -0.284 0.000 0.884 19 A HN 0.492 8.376 8.150 -0.443 0.000 0.467 20 L N -0.862 120.470 121.223 0.182 0.000 1.970 20 L HA -0.340 4.115 4.340 0.192 0.000 0.212 20 L C 1.603 178.551 176.870 0.129 0.000 1.071 20 L CA 3.046 58.002 54.840 0.194 0.000 0.751 20 L CB 0.096 42.297 42.059 0.236 0.000 0.889 20 L HN 0.125 8.497 8.230 0.237 0.000 0.432 21 C N -4.333 115.054 119.300 0.144 0.000 2.543 21 C HA 0.157 4.670 4.460 0.088 0.000 0.289 21 C C 0.443 175.486 174.990 0.089 0.000 1.368 21 C CA -0.445 58.643 59.018 0.116 0.000 1.778 21 C CB 1.405 29.228 27.740 0.139 0.000 2.155 21 C HN -0.215 8.130 8.230 0.192 0.000 0.529 22 G N 1.427 110.287 108.800 0.099 0.000 2.237 22 G HA2 -0.302 3.923 3.960 0.001 0.000 0.153 22 G HA3 -0.302 3.679 3.960 0.035 0.000 0.153 22 G C -1.249 173.699 174.900 0.081 0.000 1.039 22 G CA -0.356 44.774 45.100 0.050 0.000 0.719 22 G HN -0.164 8.213 8.290 0.146 0.000 0.491 23 E N -1.090 119.220 120.200 0.184 0.000 2.284 23 E HA 0.187 4.614 4.350 0.128 0.000 0.255 23 E C -1.379 175.346 176.600 0.210 0.000 1.052 23 E CA -2.560 53.960 56.400 0.201 0.000 0.904 23 E CB 1.976 31.798 29.700 0.203 0.000 1.217 23 E HN -0.409 8.130 8.360 0.297 0.000 0.438 24 H N -0.152 118.995 119.070 0.128 0.000 2.871 24 H HA -0.120 4.467 4.556 0.052 0.000 0.355 24 H C 0.116 175.550 175.328 0.176 0.000 1.092 24 H CA 2.195 58.302 56.048 0.099 0.000 1.420 24 H CB 0.663 30.463 29.762 0.063 0.000 1.400 24 H HN 0.162 8.605 8.280 0.273 0.000 0.604 25 L N 4.865 126.207 121.223 0.199 0.000 2.342 25 L HA 0.252 4.762 4.340 0.284 0.000 0.271 25 L C -0.972 176.057 176.870 0.264 0.000 1.008 25 L CA -1.236 53.700 54.840 0.160 0.000 0.818 25 L CB 2.515 44.482 42.059 -0.154 0.000 1.296 25 L HN -0.196 7.951 8.230 -0.138 0.000 0.427 26 Y N 3.343 123.677 120.300 0.057 0.000 2.480 26 Y HA 0.088 4.662 4.550 0.039 0.000 0.323 26 Y C 0.734 176.599 175.900 -0.059 0.000 1.267 26 Y CA -1.469 56.641 58.100 0.017 0.000 1.336 26 Y CB 1.925 40.400 38.460 0.024 0.000 1.361 26 Y HN -0.005 8.451 8.280 0.293 0.000 0.518 27 V N 0.054 119.555 119.914 -0.688 0.000 2.871 27 V HA -0.149 3.765 4.120 -0.344 0.000 0.256 27 V C -0.211 175.728 176.094 -0.258 0.000 1.082 27 V CA 2.510 64.522 62.300 -0.479 0.000 1.105 27 V CB -0.209 31.285 31.823 -0.550 0.000 0.713 27 V HN 0.449 7.622 8.190 -1.695 0.000 0.473 28 L N -3.390 117.752 121.223 -0.135 0.000 2.959 28 L HA 0.239 4.587 4.340 0.014 0.000 0.259 28 L C -0.312 176.650 176.870 0.154 0.000 1.185 28 L CA 0.111 54.990 54.840 0.065 0.000 0.998 28 L CB 0.042 42.184 42.059 0.139 0.000 1.337 28 L HN -0.383 7.696 8.230 -0.188 0.038 0.555 29 E N -2.091 118.212 120.200 0.172 0.000 2.474 29 E HA 0.187 4.627 4.350 0.150 0.000 0.215 29 E C -0.662 176.010 176.600 0.119 0.000 0.867 29 E CA 0.235 56.741 56.400 0.176 0.000 1.135 29 E CB 2.318 32.166 29.700 0.247 0.000 1.147 29 E HN -0.512 7.749 8.360 0.134 0.180 0.534 30 R N -0.084 120.444 120.500 0.046 0.000 2.543 30 R HA 0.001 4.464 4.340 0.008 -0.118 0.277 30 R C -0.289 176.071 176.300 0.099 0.000 1.074 30 R CA 0.043 56.143 56.100 0.000 0.000 1.076 30 R CB 0.552 30.683 30.300 -0.282 0.000 0.993 30 R HN -0.556 7.725 8.270 0.019 0.000 0.459 31 L N 2.834 124.153 121.223 0.160 0.000 2.324 31 L HA 0.305 4.661 4.340 0.027 0.000 0.274 31 L C -0.470 176.467 176.870 0.113 0.000 1.012 31 L CA -1.494 53.371 54.840 0.041 0.000 0.859 31 L CB 2.304 44.204 42.059 -0.264 0.000 1.224 31 L HN -0.031 8.391 8.230 0.178 -0.085 0.429 32 C N 5.224 124.596 119.300 0.119 0.000 2.663 32 C HA 0.009 4.287 4.460 -0.472 -0.101 0.379 32 C C -0.422 174.499 174.990 -0.115 0.000 1.255 32 C CA -0.494 58.463 59.018 -0.102 0.000 1.503 32 C CB -1.915 25.831 27.740 0.010 0.000 2.187 32 C HN 0.823 9.144 8.230 0.152 0.000 0.580 33 V N 8.501 128.357 119.914 -0.097 0.000 2.325 33 V HA 0.146 4.282 4.120 0.026 0.000 0.280 33 V C -1.201 174.960 176.094 0.112 0.000 1.016 33 V CA -0.923 61.392 62.300 0.025 0.000 0.818 33 V CB 1.243 33.004 31.823 -0.104 0.000 1.019 33 V HN 0.850 8.964 8.190 -0.128 0.000 0.434 34 N N 7.950 126.676 118.700 0.043 0.000 2.747 34 N HA -0.330 4.398 4.740 -0.020 0.000 0.249 34 N C -0.302 175.050 175.510 -0.263 0.000 1.107 34 N CA 0.703 53.744 53.050 -0.014 0.000 0.707 34 N CB -1.059 37.517 38.487 0.147 0.000 1.054 34 N HN 0.819 9.219 8.380 0.033 0.000 0.555 35 G N -6.220 102.378 108.800 -0.337 0.000 2.317 35 G HA2 -0.423 3.270 3.960 -0.446 0.000 0.227 35 G HA3 -0.423 3.233 3.960 -0.507 0.000 0.227 35 G C -0.666 173.811 174.900 -0.705 0.000 1.042 35 G CA 0.029 44.823 45.100 -0.511 0.000 0.623 35 G HN -0.038 8.070 8.290 -0.264 0.024 0.509 36 H N 1.895 120.773 119.070 -0.318 0.000 2.562 36 H HA 0.233 4.518 4.556 -0.452 0.000 0.352 36 H C -1.234 173.701 175.328 -0.654 0.000 1.125 36 H CA -0.254 55.540 56.048 -0.423 0.000 1.379 36 H CB 0.892 30.546 29.762 -0.180 0.000 1.464 36 H HN -0.547 7.360 8.280 -0.455 0.101 0.563 37 F N -1.185 118.519 119.950 -0.411 0.000 2.450 37 F HA 0.554 5.241 4.527 -0.179 -0.268 0.332 37 F C -0.129 175.171 175.800 -0.833 0.000 1.093 37 F CA -1.668 56.086 58.000 -0.411 0.000 1.003 37 F CB 2.781 41.615 39.000 -0.276 0.000 1.151 37 F HN 0.303 8.388 8.300 -0.357 0.000 0.474 38 F N -1.955 117.970 119.950 -0.042 0.000 2.599 38 F HA 0.290 4.712 4.527 -0.175 0.000 0.311 38 F C -0.745 174.964 175.800 -0.152 0.000 1.076 38 F CA -1.446 56.472 58.000 -0.137 0.000 0.937 38 F CB 4.595 43.547 39.000 -0.079 0.000 1.282 38 F HN -0.203 8.296 8.300 0.184 -0.089 0.460 39 H N 1.687 120.880 119.070 0.205 0.000 2.652 39 H HA 0.172 4.782 4.556 0.089 0.000 0.349 39 H C 1.684 177.066 175.328 0.091 0.000 1.099 39 H CA 0.748 56.864 56.048 0.114 0.000 1.417 39 H CB 1.021 30.835 29.762 0.087 0.000 1.457 39 H HN -0.028 8.305 8.280 0.089 0.000 0.568 40 R N 4.269 124.875 120.500 0.177 0.000 2.170 40 R HA -0.394 3.968 4.340 0.036 0.000 0.242 40 R C 0.997 177.314 176.300 0.029 0.000 1.145 40 R CA 3.489 59.633 56.100 0.072 0.000 0.984 40 R CB -0.233 30.104 30.300 0.062 0.000 0.869 40 R HN -0.063 8.328 8.270 0.202 0.000 0.455 41 S N -1.996 113.743 115.700 0.065 0.000 2.356 41 S HA -0.020 4.417 4.470 -0.054 0.000 0.219 41 S C 1.352 175.968 174.600 0.027 0.000 1.036 41 S CA 2.567 60.772 58.200 0.007 0.000 0.965 41 S CB -0.294 62.906 63.200 -0.001 0.000 0.864 41 S HN -0.092 8.258 8.310 0.124 0.035 0.471 42 C N 1.273 120.646 119.300 0.123 0.000 2.388 42 C HA -0.276 4.229 4.460 0.077 0.000 0.277 42 C C 1.290 176.325 174.990 0.075 0.000 1.210 42 C CA 3.061 62.159 59.018 0.133 0.000 1.743 42 C CB -0.747 27.153 27.740 0.266 0.000 2.047 42 C HN -0.102 8.243 8.230 0.191 0.000 0.458 43 F N 1.868 121.768 119.950 -0.085 0.000 2.440 43 F HA -0.279 4.050 4.527 -0.330 0.000 0.379 43 F C -1.204 174.419 175.800 -0.295 0.000 1.061 43 F CA 1.831 59.670 58.000 -0.268 0.000 1.026 43 F CB -0.720 38.075 39.000 -0.342 0.000 0.967 43 F HN -0.286 8.188 8.300 0.289 0.000 0.547 44 R N 4.194 124.376 120.500 -0.529 0.000 2.795 44 R HA 0.313 4.597 4.340 -0.465 -0.223 0.268 44 R C -2.058 173.996 176.300 -0.409 0.000 1.041 44 R CA -1.852 53.992 56.100 -0.426 0.000 0.927 44 R CB 4.697 34.854 30.300 -0.237 0.000 1.235 44 R HN -0.687 7.260 8.270 -0.537 0.000 0.463 45 C N -0.084 119.068 119.300 -0.246 0.000 2.758 45 C HA 0.025 4.394 4.460 -0.151 0.000 0.371 45 C C 1.507 176.446 174.990 -0.085 0.000 1.342 45 C CA -0.108 58.840 59.018 -0.118 0.000 2.257 45 C CB 0.893 28.646 27.740 0.022 0.000 2.621 45 C HN 0.069 8.105 8.230 -0.211 0.067 0.730 46 H N 2.325 121.315 119.070 -0.133 0.000 2.622 46 H HA 0.162 4.618 4.556 -0.165 0.000 0.269 46 H C -0.255 175.093 175.328 0.032 0.000 0.977 46 H CA 2.026 57.994 56.048 -0.133 0.000 1.179 46 H CB 0.609 30.157 29.762 -0.356 0.000 1.458 46 H HN 0.727 9.073 8.280 0.110 0.000 0.531 47 T N 0.465 115.133 114.554 0.190 0.000 2.987 47 T HA 0.105 4.444 4.350 -0.019 0.000 0.248 47 T C -0.251 174.533 174.700 0.139 0.000 0.997 47 T CA 1.833 64.003 62.100 0.118 0.000 1.013 47 T CB 1.501 70.393 68.868 0.041 0.000 1.077 47 T HN -0.289 8.068 8.240 0.279 0.051 0.483 48 C N -1.423 118.006 119.300 0.215 0.000 3.491 48 C HA 0.377 4.909 4.460 0.119 0.000 0.298 48 C C -1.237 173.767 174.990 0.024 0.000 1.424 48 C CA -2.187 56.913 59.018 0.136 0.000 1.772 48 C CB 1.440 29.264 27.740 0.140 0.000 2.447 48 C HN -0.199 8.176 8.230 0.241 0.000 0.670 49 E N -2.410 117.780 120.200 -0.017 0.000 2.294 49 E HA -0.505 3.998 4.350 -0.113 -0.221 0.228 49 E C -1.649 174.897 176.600 -0.090 0.000 1.253 49 E CA 0.579 56.931 56.400 -0.078 0.000 0.716 49 E CB -2.955 26.698 29.700 -0.077 0.000 1.184 49 E HN -0.133 8.165 8.360 0.003 0.064 0.374 50 A N -1.599 121.166 122.820 -0.091 0.000 2.290 50 A HA 0.243 4.509 4.320 -0.090 0.000 0.310 50 A C 0.611 178.055 177.584 -0.235 0.000 1.202 50 A CA -1.252 50.720 52.037 -0.107 0.000 0.837 50 A CB 1.264 20.241 19.000 -0.038 0.000 1.139 50 A HN -0.736 7.393 8.150 -0.068 -0.019 0.509 51 T N 7.710 122.062 114.554 -0.337 0.000 2.576 51 T HA -0.380 3.850 4.350 -0.473 -0.163 0.251 51 T C -0.276 173.931 174.700 -0.823 0.000 1.050 51 T CA 1.573 63.297 62.100 -0.627 0.000 1.286 51 T CB -0.713 67.586 68.868 -0.949 0.000 1.028 51 T HN 0.368 8.459 8.240 -0.248 0.000 0.509 52 L N 8.121 129.010 121.223 -0.557 0.000 2.454 52 L HA -0.186 4.013 4.340 -0.235 0.000 0.284 52 L C -0.189 176.519 176.870 -0.269 0.000 1.139 52 L CA -0.396 54.198 54.840 -0.410 0.000 0.911 52 L CB -1.263 40.398 42.059 -0.664 0.000 1.262 52 L HN -0.476 7.448 8.230 -0.509 0.000 0.453 53 W N 5.222 126.558 121.300 0.060 0.000 2.137 53 W HA 0.025 4.727 4.660 0.070 0.000 0.344 53 W C -0.882 175.750 176.519 0.187 0.000 1.286 53 W CA -2.651 54.752 57.345 0.097 0.000 1.240 53 W CB -0.809 28.708 29.460 0.095 0.000 1.141 53 W HN -0.553 7.520 8.180 -0.177 0.000 0.579 54 P HA -0.198 4.543 4.420 0.535 0.000 0.252 54 P C -1.116 176.400 177.300 0.359 0.000 1.694 54 P CA 0.389 63.718 63.100 0.382 0.000 1.163 54 P CB -1.602 30.233 31.700 0.225 0.000 1.934 55 G N 2.646 111.707 108.800 0.434 0.000 3.272 55 G HA2 -0.130 3.934 3.960 0.172 0.000 0.219 55 G HA3 -0.130 3.950 3.960 0.199 0.000 0.219 55 G C -0.358 174.689 174.900 0.245 0.000 0.952 55 G CA -0.042 45.208 45.100 0.251 0.000 0.833 55 G HN 0.088 8.759 8.290 0.682 0.028 0.608 56 G N 0.315 109.352 108.800 0.396 0.000 4.637 56 G HA2 0.310 4.402 3.960 0.219 0.000 0.294 56 G HA3 0.310 4.477 3.960 0.345 0.000 0.294 56 G C -2.505 172.642 174.900 0.412 0.000 1.215 56 G CA -0.501 44.800 45.100 0.334 0.000 0.943 56 G HN -0.467 8.162 8.290 0.565 0.000 0.572 57 Y N -4.038 116.371 120.300 0.181 0.000 2.689 57 Y HA 0.317 4.961 4.550 0.157 0.000 0.333 57 Y C -3.271 172.751 175.900 0.203 0.000 1.208 57 Y CA -1.736 56.472 58.100 0.180 0.000 1.055 57 Y CB 2.240 40.803 38.460 0.171 0.000 1.304 57 Y HN -0.691 7.729 8.280 0.233 0.000 0.455 58 E N -1.887 118.383 120.200 0.118 0.000 2.366 58 E HA 0.276 4.506 4.350 -0.199 0.000 0.278 58 E C -2.212 174.522 176.600 0.223 0.000 0.923 58 E CA -1.150 55.266 56.400 0.026 0.000 0.761 58 E CB 4.896 34.626 29.700 0.051 0.000 1.231 58 E HN 0.181 8.756 8.360 0.360 0.000 0.443 59 Q N 3.281 123.145 119.800 0.107 0.000 2.465 59 Q HA 0.189 4.652 4.340 -0.056 -0.156 0.237 59 Q C -1.101 174.891 176.000 -0.014 0.000 1.051 59 Q CA -0.929 54.827 55.803 -0.080 0.000 0.874 59 Q CB 0.781 29.236 28.738 -0.472 0.000 1.207 59 Q HN 0.417 8.708 8.270 0.035 0.000 0.508 60 H N 8.668 127.770 119.070 0.053 0.000 3.140 60 H HA -0.133 4.421 4.556 -0.004 0.000 0.316 60 H C -0.661 174.645 175.328 -0.037 0.000 0.986 60 H CA 1.095 57.153 56.048 0.016 0.000 1.397 60 H CB 2.005 31.772 29.762 0.007 0.000 1.377 60 H HN -0.015 8.507 8.280 0.403 0.000 0.585 61 P HA -0.101 4.221 4.420 -0.164 0.000 0.214 61 P C -0.108 177.101 177.300 -0.151 0.000 1.162 61 P CA 1.175 64.120 63.100 -0.260 0.000 0.874 61 P CB 0.391 31.921 31.700 -0.283 0.000 0.784 62 G N -1.007 107.674 108.800 -0.197 0.000 2.912 62 G HA2 -0.293 3.676 3.960 0.015 0.000 0.214 62 G HA3 -0.293 3.833 3.960 0.276 0.000 0.214 62 G C 0.865 175.834 174.900 0.115 0.000 1.341 62 G CA 1.210 46.359 45.100 0.083 0.000 0.794 62 G HN -0.238 7.638 8.290 -0.690 0.000 0.691 63 D N 1.525 122.051 120.400 0.209 0.000 2.088 63 D HA -0.252 4.441 4.640 0.089 0.000 0.191 63 D C 1.170 177.503 176.300 0.054 0.000 0.992 63 D CA 1.271 55.351 54.000 0.134 0.000 0.831 63 D CB 0.245 41.160 40.800 0.191 0.000 0.973 63 D HN -0.565 8.024 8.370 0.364 0.000 0.447 64 G N -1.606 107.224 108.800 0.049 0.000 2.189 64 G HA2 -0.334 3.662 3.960 -0.130 0.000 0.113 64 G HA3 -0.334 3.529 3.960 -0.163 0.000 0.113 64 G C -0.897 173.801 174.900 -0.336 0.000 1.038 64 G CA -0.288 44.729 45.100 -0.137 0.000 0.704 64 G HN -0.048 8.353 8.290 0.185 0.000 0.490 65 H N -1.083 117.929 119.070 -0.097 0.000 2.915 65 H HA 0.315 4.685 4.556 -0.309 0.000 0.298 65 H C -2.009 172.990 175.328 -0.549 0.000 1.516 65 H CA -1.480 54.388 56.048 -0.300 0.000 1.480 65 H CB 4.050 33.616 29.762 -0.326 0.000 1.847 65 H HN -0.140 8.576 8.280 0.231 -0.297 0.806 66 F N -3.086 116.695 119.950 -0.281 0.000 2.449 66 F HA 0.335 5.034 4.527 0.069 -0.130 0.342 66 F C -0.874 174.616 175.800 -0.517 0.000 1.127 66 F CA -0.604 57.261 58.000 -0.225 0.000 0.975 66 F CB 1.309 40.156 39.000 -0.254 0.000 1.146 66 F HN 0.233 8.442 8.300 -0.152 0.000 0.444 67 Y N 0.486 120.923 120.300 0.229 0.000 2.576 67 Y HA 0.377 5.011 4.550 0.141 0.000 0.346 67 Y C -0.589 175.420 175.900 0.182 0.000 1.018 67 Y CA -1.305 56.895 58.100 0.167 0.000 1.050 67 Y CB 3.859 42.397 38.460 0.130 0.000 1.280 67 Y HN 0.612 9.156 8.280 0.441 0.000 0.474 68 C N -2.735 116.737 119.300 0.287 0.000 2.705 68 C HA 0.198 4.795 4.460 0.228 0.000 0.348 68 C C 1.230 176.329 174.990 0.181 0.000 1.386 68 C CA -1.745 57.389 59.018 0.194 0.000 2.361 68 C CB 1.588 29.368 27.740 0.067 0.000 2.486 68 C HN 0.222 8.631 8.230 0.297 0.000 0.728 69 L N -1.670 119.636 121.223 0.139 0.000 2.675 69 L HA 0.017 4.429 4.340 0.119 0.000 0.239 69 L C 0.766 177.678 176.870 0.069 0.000 1.151 69 L CA 1.310 56.214 54.840 0.107 0.000 0.905 69 L CB -1.800 40.317 42.059 0.098 0.000 1.057 69 L HN 0.760 9.077 8.230 0.145 0.000 0.435 70 Q N -1.700 118.123 119.800 0.037 0.000 2.211 70 Q HA -0.026 4.334 4.340 0.033 0.000 0.242 70 Q C 0.444 176.496 176.000 0.087 0.000 0.825 70 Q CA 0.660 56.460 55.803 -0.004 0.000 0.951 70 Q CB 1.368 30.035 28.738 -0.119 0.000 1.130 70 Q HN -0.307 7.860 8.270 0.037 0.126 0.496 71 H N -2.138 116.975 119.070 0.071 0.000 3.255 71 H HA 0.065 4.628 4.556 0.012 0.000 0.256 71 H C -0.304 175.009 175.328 -0.026 0.000 1.049 71 H CA -0.623 55.450 56.048 0.042 0.000 1.202 71 H CB 2.601 32.423 29.762 0.100 0.000 1.497 71 H HN -0.663 7.594 8.280 0.146 0.111 0.503 72 L N 3.204 124.518 121.223 0.153 0.000 2.660 72 L HA -0.130 4.177 4.340 -0.055 0.000 0.272 72 L C -1.525 175.300 176.870 -0.076 0.000 1.194 72 L CA -0.863 54.003 54.840 0.043 0.000 0.945 72 L CB 0.437 42.590 42.059 0.157 0.000 1.212 72 L HN -0.506 7.841 8.230 0.195 0.000 0.490 73 P HA 0.024 4.314 4.420 -0.217 0.000 0.296 73 P C -1.726 175.534 177.300 -0.066 0.000 1.295 73 P CA -0.471 62.417 63.100 -0.354 0.000 0.754 73 P CB 0.881 32.124 31.700 -0.761 0.000 1.311 74 Q N -2.840 116.982 119.800 0.036 0.000 2.364 74 Q HA 0.131 4.761 4.340 0.483 0.000 0.257 74 Q C -0.187 175.936 176.000 0.205 0.000 0.956 74 Q CA -1.304 54.657 55.803 0.263 0.000 0.924 74 Q CB 3.069 31.864 28.738 0.095 0.000 1.413 74 Q HN -0.077 8.133 8.270 -0.101 0.000 0.418 75 T N 1.790 116.472 114.554 0.213 0.000 2.828 75 T HA -0.273 4.154 4.350 0.128 0.000 0.282 75 T C -0.150 174.577 174.700 0.046 0.000 1.031 75 T CA 0.799 62.956 62.100 0.095 0.000 1.136 75 T CB 0.534 69.413 68.868 0.018 0.000 1.057 75 T HN 0.223 8.580 8.240 0.194 0.000 0.499 76 D N 3.346 123.763 120.400 0.028 0.000 2.232 76 D HA 0.110 4.754 4.640 0.008 0.000 0.242 76 D C -1.194 175.108 176.300 0.005 0.000 1.093 76 D CA -0.452 53.554 54.000 0.009 0.000 0.845 76 D CB 0.631 41.431 40.800 -0.001 0.000 1.124 76 D HN 0.076 8.465 8.370 0.033 0.000 0.467 77 S N 1.930 117.631 115.700 0.002 0.000 2.550 77 S HA 0.059 4.528 4.470 -0.001 0.000 0.270 77 S C -0.603 173.996 174.600 -0.002 0.000 1.145 77 S CA -0.572 57.627 58.200 -0.001 0.000 0.852 77 S CB 2.083 65.282 63.200 -0.001 0.000 1.119 77 S HN 0.092 8.403 8.310 0.002 0.000 0.465 78 G N 1.769 110.568 108.800 -0.002 0.000 2.093 78 G HA2 -0.109 3.850 3.960 -0.003 0.000 0.257 78 G HA3 -0.109 3.850 3.960 -0.003 0.000 0.257 78 G C -0.917 173.982 174.900 -0.002 0.000 1.004 78 G CA -0.402 44.697 45.100 -0.003 0.000 0.949 78 G HN 0.032 8.320 8.290 -0.003 0.000 0.400 79 P HA -0.054 4.365 4.420 -0.001 0.000 0.217 79 P C -0.446 176.853 177.300 -0.002 0.000 1.151 79 P CA -0.073 63.026 63.100 -0.002 0.000 0.828 79 P CB 0.537 32.235 31.700 -0.002 0.000 0.788 80 S N -1.749 113.950 115.700 -0.002 0.000 3.425 80 S HA -0.220 4.249 4.470 -0.002 0.000 0.377 80 S C -0.680 173.919 174.600 -0.001 0.000 0.989 80 S CA 0.937 59.136 58.200 -0.002 0.000 1.183 80 S CB -0.740 62.459 63.200 -0.002 0.000 0.908 80 S HN -0.027 8.282 8.310 -0.002 0.000 0.472 81 S N -0.403 115.296 115.700 -0.001 0.000 2.541 81 S HA 0.082 4.552 4.470 -0.001 0.000 0.283 81 S C 0.207 174.807 174.600 -0.001 0.000 1.196 81 S CA -0.167 58.033 58.200 -0.001 0.000 1.062 81 S CB 1.238 64.438 63.200 -0.000 0.000 1.009 81 S HN -0.459 7.834 8.310 -0.001 0.016 0.502 82 G N 0.000 108.800 108.800 -0.000 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 82 G HN 0.000 8.290 8.290 -0.000 0.000 0.925