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 1lui_1_A DATA FIRST_RESID 4 DATA SEQUENCE NNLETYEWYN KSISRDKAEK LLLDTGKEGA FMVRDSRTPG TYTVSVFTKA DATA SEQUENCE IISENPCIKH YHIKETNDSP KRYYVAEKYV FDSIPLLIQY HQYNGGGLVT DATA SEQUENCE RLRYPVCG 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 4 N HA 0.000 4.807 4.740 0.111 0.000 0.220 4 N C 0.000 175.666 175.510 0.260 0.000 1.280 4 N CA 0.000 53.160 53.050 0.184 0.000 0.885 4 N CB 0.000 38.650 38.487 0.271 0.000 1.341 5 N N 0.510 119.287 118.700 0.129 0.000 2.501 5 N HA -0.152 4.870 4.740 0.470 0.000 0.195 5 N C -0.294 174.733 175.510 -0.806 0.000 1.213 5 N CA 0.690 53.759 53.050 0.032 0.000 0.864 5 N CB -0.651 37.890 38.487 0.090 0.000 0.999 5 N HN 0.083 8.509 8.380 0.076 0.000 0.454 6 L N -8.844 112.134 121.223 -0.407 0.000 4.245 6 L HA -0.395 4.042 4.340 0.162 0.000 0.438 6 L C -0.225 176.254 176.870 -0.653 0.000 1.121 6 L CA 1.008 55.679 54.840 -0.281 0.000 0.984 6 L CB -2.201 39.792 42.059 -0.110 0.000 1.873 6 L HN -0.144 7.883 8.230 -0.113 0.135 1.054 7 E N -1.649 118.162 120.200 -0.649 0.000 3.004 7 E HA -0.259 4.218 4.350 0.212 0.000 0.228 7 E C -0.291 176.173 176.600 -0.227 0.000 1.416 7 E CA 1.095 57.383 56.400 -0.186 0.000 1.352 7 E CB -2.061 27.639 29.700 0.001 0.000 1.283 7 E HN 0.253 8.167 8.360 -0.559 0.111 0.429 8 T N -1.585 112.695 114.554 -0.457 0.000 3.252 8 T HA 0.125 4.267 4.350 -0.346 0.000 0.295 8 T C -1.237 172.999 174.700 -0.773 0.000 0.897 8 T CA -0.005 61.761 62.100 -0.555 0.000 0.905 8 T CB 0.882 69.396 68.868 -0.590 0.000 1.202 8 T HN 0.460 8.218 8.240 -0.556 0.148 0.592 9 Y N 1.184 121.109 120.300 -0.626 0.000 2.328 9 Y HA 0.077 4.275 4.550 -0.586 0.000 0.337 9 Y C 0.599 175.978 175.900 -0.869 0.000 1.008 9 Y CA -1.362 56.134 58.100 -1.008 0.000 1.129 9 Y CB 0.396 37.403 38.460 -2.421 0.000 1.185 9 Y HN -0.104 7.794 8.280 -0.636 0.000 0.476 10 E N 5.417 125.394 120.200 -0.372 0.000 2.301 10 E HA -0.409 3.833 4.350 -0.180 0.000 0.202 10 E C -0.500 175.974 176.600 -0.210 0.000 1.017 10 E CA 2.898 59.168 56.400 -0.217 0.000 0.831 10 E CB -0.132 29.487 29.700 -0.134 0.000 0.742 10 E HN 0.688 8.906 8.360 -0.238 0.000 0.491 11 W N -8.463 112.748 121.300 -0.148 0.000 2.683 11 W HA 0.098 4.767 4.660 -0.492 -0.304 0.267 11 W C -0.334 175.975 176.519 -0.350 0.000 1.243 11 W CA -1.744 55.280 57.345 -0.535 0.000 1.380 11 W CB 0.190 28.716 29.460 -1.557 0.000 1.063 11 W HN -0.711 6.825 8.180 -0.958 0.069 0.599 12 Y N 4.114 124.126 120.300 -0.480 0.000 2.610 12 Y HA -0.409 4.385 4.550 0.255 -0.091 0.332 12 Y C -2.064 173.790 175.900 -0.076 0.000 1.201 12 Y CA 2.601 60.599 58.100 -0.170 0.000 1.465 12 Y CB 0.379 38.602 38.460 -0.395 0.000 1.283 12 Y HN -0.393 7.110 8.280 -1.106 0.113 0.563 13 N N 5.146 123.446 118.700 -0.666 0.000 2.581 13 N HA 0.239 4.835 4.740 -0.239 0.000 0.279 13 N C -1.589 173.577 175.510 -0.573 0.000 1.124 13 N CA -0.926 51.868 53.050 -0.426 0.000 0.833 13 N CB 2.716 41.079 38.487 -0.207 0.000 1.338 13 N HN 0.898 8.533 8.380 -1.021 0.133 0.533 14 K N 3.995 124.195 120.400 -0.334 0.000 2.219 14 K HA -0.041 4.172 4.320 -0.178 0.000 0.258 14 K C 0.050 176.608 176.600 -0.071 0.000 1.008 14 K CA 0.651 56.874 56.287 -0.107 0.000 0.928 14 K CB 0.283 32.880 32.500 0.162 0.000 0.983 14 K HN 0.172 8.336 8.250 -0.142 0.000 0.484 15 S N -3.100 112.584 115.700 -0.027 0.000 3.002 15 S HA -0.433 4.027 4.470 -0.017 0.000 0.289 15 S C -0.192 174.375 174.600 -0.054 0.000 1.309 15 S CA 1.620 59.803 58.200 -0.027 0.000 1.195 15 S CB -0.199 62.994 63.200 -0.011 0.000 1.433 15 S HN 0.404 8.721 8.310 0.011 0.000 0.711 16 I N -1.259 119.259 120.570 -0.086 0.000 2.993 16 I HA -0.162 3.968 4.170 -0.067 0.000 0.286 16 I C -1.024 175.040 176.117 -0.089 0.000 1.215 16 I CA 1.502 62.751 61.300 -0.085 0.000 1.393 16 I CB 0.857 38.795 38.000 -0.103 0.000 1.371 16 I HN -1.046 6.937 8.210 -0.117 0.156 0.602 17 S N 2.276 117.924 115.700 -0.087 0.000 2.542 17 S HA 0.161 4.541 4.470 -0.149 0.000 0.293 17 S C 0.748 175.239 174.600 -0.181 0.000 1.089 17 S CA -2.343 55.780 58.200 -0.128 0.000 0.961 17 S CB 2.145 65.285 63.200 -0.100 0.000 1.062 17 S HN 0.211 8.481 8.310 -0.067 0.000 0.483 18 R N 5.707 125.976 120.500 -0.385 0.000 2.185 18 R HA -0.350 3.124 4.340 -1.443 0.000 0.247 18 R C 0.643 176.782 176.300 -0.268 0.000 1.159 18 R CA 3.045 58.583 56.100 -0.937 0.000 0.988 18 R CB -0.678 28.965 30.300 -1.095 0.000 0.871 18 R HN 0.499 8.560 8.270 -0.350 0.000 0.458 19 D N -2.012 118.315 120.400 -0.122 0.000 2.149 19 D HA -0.152 4.508 4.640 0.033 0.000 0.201 19 D C 1.676 177.984 176.300 0.013 0.000 0.972 19 D CA 3.214 57.205 54.000 -0.015 0.000 0.835 19 D CB -0.148 40.630 40.800 -0.037 0.000 0.966 19 D HN 0.305 8.545 8.370 -0.162 0.034 0.476 20 K N -0.263 120.133 120.400 -0.007 0.000 2.044 20 K HA -0.147 4.164 4.320 -0.016 0.000 0.204 20 K C 2.081 178.688 176.600 0.011 0.000 1.049 20 K CA 2.337 58.619 56.287 -0.008 0.000 0.945 20 K CB -0.292 32.193 32.500 -0.026 0.000 0.724 20 K HN -0.537 7.597 8.250 -0.035 0.095 0.440 21 A N 0.288 123.146 122.820 0.065 0.000 1.958 21 A HA -0.285 4.048 4.320 0.023 0.000 0.221 21 A C 2.157 179.753 177.584 0.020 0.000 1.178 21 A CA 3.294 55.381 52.037 0.084 0.000 0.642 21 A CB -0.907 18.218 19.000 0.208 0.000 0.816 21 A HN 0.300 8.489 8.150 0.065 0.000 0.453 22 E N -2.058 118.173 120.200 0.051 0.000 2.031 22 E HA -0.433 3.823 4.350 -0.157 0.000 0.193 22 E C 2.448 178.946 176.600 -0.170 0.000 0.994 22 E CA 3.412 59.764 56.400 -0.080 0.000 0.800 22 E CB -0.190 29.511 29.700 0.002 0.000 0.752 22 E HN -0.402 8.051 8.360 0.172 0.010 0.447 23 K N -0.283 120.062 120.400 -0.093 0.000 2.026 23 K HA -0.292 3.956 4.320 -0.121 0.000 0.208 23 K C 2.795 179.320 176.600 -0.125 0.000 1.048 23 K CA 2.959 59.183 56.287 -0.104 0.000 0.929 23 K CB -0.364 32.103 32.500 -0.056 0.000 0.713 23 K HN -0.803 7.424 8.250 -0.039 0.000 0.439 24 L N -1.043 120.124 121.223 -0.093 0.000 2.046 24 L HA -0.224 4.078 4.340 -0.063 0.000 0.208 24 L C 1.906 178.708 176.870 -0.114 0.000 1.077 24 L CA 2.839 57.633 54.840 -0.077 0.000 0.747 24 L CB -1.052 40.981 42.059 -0.043 0.000 0.896 24 L HN 0.483 8.550 8.230 -0.067 0.123 0.432 25 L N -0.947 120.163 121.223 -0.189 0.000 2.027 25 L HA -0.367 3.953 4.340 -0.034 0.000 0.206 25 L C 3.238 179.639 176.870 -0.781 0.000 1.074 25 L CA 3.409 58.066 54.840 -0.305 0.000 0.745 25 L CB -0.386 41.502 42.059 -0.285 0.000 0.898 25 L HN 0.402 8.401 8.230 -0.165 0.132 0.433 26 L N -2.506 118.204 121.223 -0.855 0.000 2.129 26 L HA -0.386 3.238 4.340 -1.194 0.000 0.212 26 L C 0.698 177.404 176.870 -0.273 0.000 1.087 26 L CA 2.854 57.265 54.840 -0.716 0.000 0.757 26 L CB -0.244 41.588 42.059 -0.379 0.000 0.896 26 L HN 0.693 8.426 8.230 -0.617 0.127 0.434 27 D N -5.100 115.198 120.400 -0.170 0.000 2.182 27 D HA -0.241 4.374 4.640 -0.040 0.000 0.201 27 D C 1.761 178.076 176.300 0.026 0.000 0.986 27 D CA 2.594 56.564 54.000 -0.049 0.000 0.847 27 D CB 0.249 41.029 40.800 -0.035 0.000 0.942 27 D HN -0.541 7.578 8.370 -0.204 0.128 0.467 28 T N -3.336 111.268 114.554 0.083 0.000 2.770 28 T HA -0.216 4.217 4.350 0.138 0.000 0.258 28 T C 1.725 176.572 174.700 0.245 0.000 1.039 28 T CA 1.176 63.396 62.100 0.199 0.000 1.143 28 T CB 1.365 70.436 68.868 0.338 0.000 0.866 28 T HN -0.324 7.780 8.240 0.020 0.148 0.428 29 G N 2.737 111.844 108.800 0.511 0.000 2.204 29 G HA2 -0.440 3.950 3.960 0.716 0.000 0.244 29 G HA3 -0.440 3.662 3.960 0.236 0.000 0.244 29 G C -1.224 173.785 174.900 0.182 0.000 1.062 29 G CA 0.059 45.438 45.100 0.465 0.000 0.798 29 G HN -0.416 8.301 8.290 0.711 0.000 0.496 30 K N 0.147 120.568 120.400 0.034 0.000 2.110 30 K HA 0.186 4.380 4.320 -0.209 0.000 0.263 30 K C -0.691 175.581 176.600 -0.547 0.000 0.975 30 K CA -2.317 53.814 56.287 -0.260 0.000 0.895 30 K CB 1.567 33.990 32.500 -0.127 0.000 1.060 30 K HN -0.713 7.747 8.250 0.349 0.000 0.448 31 E N 3.929 123.927 120.200 -0.335 0.000 2.070 31 E HA -0.045 4.080 4.350 -0.375 0.000 0.282 31 E C 0.137 176.585 176.600 -0.254 0.000 1.104 31 E CA 0.303 56.523 56.400 -0.301 0.000 0.876 31 E CB -0.818 28.771 29.700 -0.184 0.000 1.055 31 E HN 0.369 8.573 8.360 -0.259 0.000 0.401 32 G N 3.661 112.276 108.800 -0.308 0.000 2.131 32 G HA2 -0.357 3.497 3.960 -0.176 0.000 0.223 32 G HA3 -0.357 3.517 3.960 -0.142 0.000 0.223 32 G C -0.426 174.418 174.900 -0.092 0.000 0.990 32 G CA -0.153 44.837 45.100 -0.184 0.000 0.671 32 G HN 0.510 8.539 8.290 -0.434 0.001 0.521 33 A N -0.259 122.444 122.820 -0.195 0.000 2.598 33 A HA -0.065 4.634 4.320 0.297 -0.201 0.239 33 A C -1.396 176.330 177.584 0.236 0.000 1.032 33 A CA 0.826 52.933 52.037 0.117 0.000 0.760 33 A CB 0.395 19.552 19.000 0.262 0.000 0.946 33 A HN 0.429 8.165 8.150 -0.563 0.077 0.512 34 F N 5.804 125.807 119.950 0.088 0.000 2.507 34 F HA 0.785 5.464 4.527 0.034 -0.131 0.325 34 F C -2.245 173.675 175.800 0.199 0.000 1.116 34 F CA -2.146 55.888 58.000 0.057 0.000 0.930 34 F CB 3.878 42.834 39.000 -0.073 0.000 1.146 34 F HN 0.908 9.194 8.300 0.250 0.163 0.447 35 M N 6.461 125.720 119.600 -0.569 0.000 2.664 35 M HA 0.431 4.633 4.480 -0.557 -0.057 0.279 35 M C -2.419 173.709 176.300 -0.286 0.000 1.275 35 M CA -1.045 53.961 55.300 -0.490 0.000 0.829 35 M CB 4.833 37.376 32.600 -0.095 0.000 1.727 35 M HN 1.164 9.312 8.290 -0.023 0.127 0.459 36 V N 0.444 120.398 119.914 0.067 0.000 3.049 36 V HA 0.732 5.218 4.120 0.312 -0.179 0.309 36 V C -2.403 173.686 176.094 -0.008 0.000 1.148 36 V CA -1.733 60.757 62.300 0.316 0.000 0.990 36 V CB 5.227 37.614 31.823 0.940 0.000 1.039 36 V HN 1.097 9.212 8.190 0.030 0.093 0.430 37 R N 3.299 123.848 120.500 0.081 0.000 2.522 37 R HA 0.594 4.869 4.340 -0.434 -0.196 0.283 37 R C -2.024 174.355 176.300 0.132 0.000 1.074 37 R CA -1.746 54.297 56.100 -0.095 0.000 0.925 37 R CB 3.251 33.498 30.300 -0.088 0.000 1.205 37 R HN 1.090 9.412 8.270 0.270 0.110 0.436 38 D N 4.982 125.474 120.400 0.154 0.000 2.423 38 D HA -0.163 4.553 4.640 0.127 0.000 0.238 38 D C -1.216 175.125 176.300 0.069 0.000 1.142 38 D CA 1.544 55.631 54.000 0.145 0.000 0.884 38 D CB 0.716 41.599 40.800 0.139 0.000 1.199 38 D HN 0.413 8.796 8.370 0.022 0.000 0.438 39 S N 6.192 121.931 115.700 0.065 0.000 4.149 39 S HA 0.139 4.636 4.470 0.044 0.000 0.195 39 S C -0.818 173.787 174.600 0.009 0.000 1.092 39 S CA -0.667 57.595 58.200 0.104 0.000 1.650 39 S CB 1.075 64.569 63.200 0.489 0.000 1.076 39 S HN -0.421 7.861 8.310 -0.048 0.000 0.805 40 R N -1.622 118.886 120.500 0.013 0.000 3.591 40 R HA 0.334 4.637 4.340 -0.061 0.000 0.246 40 R C -0.684 175.572 176.300 -0.073 0.000 1.222 40 R CA -1.201 54.876 56.100 -0.038 0.000 0.940 40 R CB 0.161 30.454 30.300 -0.011 0.000 1.529 40 R HN 0.227 8.551 8.270 0.091 0.000 0.441 41 T N 0.138 114.662 114.554 -0.049 0.000 0.541 41 T HA -0.273 4.058 4.350 -0.032 0.000 0.774 41 T C -1.358 173.299 174.700 -0.072 0.000 0.992 41 T CA 1.785 63.853 62.100 -0.053 0.000 4.077 41 T CB -0.852 67.979 68.868 -0.061 0.000 2.303 41 T HN -0.002 8.220 8.240 -0.031 0.000 0.398 42 P HA -0.273 4.140 4.420 -0.012 0.000 0.223 42 P C -1.025 176.218 177.300 -0.096 0.000 1.138 42 P CA 0.869 63.940 63.100 -0.049 0.000 0.787 42 P CB 0.026 31.708 31.700 -0.029 0.000 0.752 43 G N -3.846 104.848 108.800 -0.177 0.000 2.148 43 G HA2 -0.303 3.519 3.960 -0.230 0.000 0.157 43 G HA3 -0.303 3.583 3.960 -0.158 -0.021 0.157 43 G C -0.187 174.437 174.900 -0.459 0.000 1.012 43 G CA -0.480 44.471 45.100 -0.249 0.000 0.677 43 G HN -0.464 7.591 8.290 -0.173 0.132 0.506 44 T N 0.406 114.680 114.554 -0.465 0.000 2.906 44 T HA -0.194 3.834 4.350 -0.568 -0.019 0.320 44 T C -0.858 173.606 174.700 -0.392 0.000 1.088 44 T CA 0.760 62.548 62.100 -0.520 0.000 1.120 44 T CB 1.505 69.984 68.868 -0.648 0.000 1.000 44 T HN -0.763 7.256 8.240 -0.367 0.000 0.550 45 Y N 2.631 122.841 120.300 -0.151 0.000 2.528 45 Y HA 0.080 4.847 4.550 0.361 0.000 0.335 45 Y C -0.061 176.197 175.900 0.597 0.000 1.093 45 Y CA -1.322 56.943 58.100 0.274 0.000 1.134 45 Y CB 3.062 41.748 38.460 0.376 0.000 1.253 45 Y HN -0.339 8.073 8.280 0.221 0.000 0.478 46 T N 2.994 117.973 114.554 0.708 0.000 2.907 46 T HA 0.446 5.289 4.350 0.693 -0.077 0.284 46 T C -0.410 174.539 174.700 0.414 0.000 1.004 46 T CA -0.525 61.834 62.100 0.432 0.000 1.063 46 T CB 0.882 69.706 68.868 -0.074 0.000 0.992 46 T HN 1.106 9.532 8.240 0.573 0.158 0.483 47 V N 6.932 127.093 119.914 0.412 0.000 2.409 47 V HA 0.287 4.814 4.120 0.462 -0.131 0.290 47 V C -1.188 175.165 176.094 0.430 0.000 1.017 47 V CA -1.131 61.457 62.300 0.480 0.000 0.841 47 V CB 2.974 35.115 31.823 0.530 0.000 1.003 47 V HN 1.214 9.503 8.190 0.394 0.138 0.426 48 S N 9.286 125.167 115.700 0.302 0.000 2.399 48 S HA 0.586 5.354 4.470 0.166 -0.197 0.301 48 S C -0.690 174.043 174.600 0.222 0.000 1.093 48 S CA 0.494 58.818 58.200 0.206 0.000 1.077 48 S CB -0.067 63.223 63.200 0.150 0.000 0.980 48 S HN 0.959 9.286 8.310 0.207 0.107 0.494 49 V N 2.192 122.239 119.914 0.221 0.000 2.409 49 V HA 1.098 5.574 4.120 0.243 -0.210 0.291 49 V C -1.845 174.365 176.094 0.194 0.000 1.020 49 V CA -2.768 59.644 62.300 0.187 0.000 0.848 49 V CB 1.875 33.686 31.823 -0.020 0.000 0.990 49 V HN 1.273 9.467 8.190 0.221 0.128 0.430 50 F N 7.179 127.151 119.950 0.036 0.000 2.565 50 F HA 0.981 5.517 4.527 0.010 -0.003 0.313 50 F C -2.701 173.116 175.800 0.028 0.000 1.091 50 F CA -2.469 55.542 58.000 0.019 0.000 0.915 50 F CB 4.183 43.187 39.000 0.007 0.000 1.208 50 F HN 1.271 9.570 8.300 0.243 0.147 0.453 51 T N 5.986 120.355 114.554 -0.308 0.000 3.078 51 T HA 0.295 4.476 4.350 -0.741 -0.275 0.328 51 T C -0.301 174.305 174.700 -0.157 0.000 0.987 51 T CA -0.858 60.995 62.100 -0.411 0.000 1.049 51 T CB 1.434 70.178 68.868 -0.206 0.000 1.011 51 T HN 0.627 8.779 8.240 0.056 0.122 0.463 52 K N 4.646 124.956 120.400 -0.151 0.000 2.362 52 K HA -0.323 4.120 4.320 0.205 0.000 0.261 52 K C -1.038 175.575 176.600 0.021 0.000 1.195 52 K CA 1.584 57.910 56.287 0.064 0.000 1.233 52 K CB -0.319 32.212 32.500 0.052 0.000 0.795 52 K HN -0.079 7.910 8.250 -0.436 0.000 0.498 53 A N 4.799 127.652 122.820 0.055 0.000 1.476 53 A HA -0.020 4.315 4.320 0.025 0.000 0.244 53 A C -2.559 175.051 177.584 0.042 0.000 1.127 53 A CA -0.111 51.945 52.037 0.031 0.000 0.900 53 A CB 0.820 19.823 19.000 0.005 0.000 0.969 53 A HN 0.135 8.406 8.150 0.097 -0.063 0.390 54 I N -0.328 120.267 120.570 0.042 0.000 2.662 54 I HA 0.166 4.356 4.170 0.033 0.000 0.258 54 I C -1.332 174.803 176.117 0.031 0.000 1.489 54 I CA -0.623 60.701 61.300 0.039 0.000 0.931 54 I CB 1.416 39.446 38.000 0.050 0.000 1.436 54 I HN -0.192 8.042 8.210 0.039 0.000 0.512 55 I N 2.854 123.438 120.570 0.023 0.000 2.182 55 I HA -0.366 3.815 4.170 0.018 0.000 0.248 55 I C 1.278 177.406 176.117 0.018 0.000 1.073 55 I CA 2.773 64.084 61.300 0.018 0.000 1.335 55 I CB -1.255 36.753 38.000 0.014 0.000 1.031 55 I HN 0.048 8.271 8.210 0.021 0.000 0.420 56 S N -0.703 115.009 115.700 0.019 0.000 2.338 56 S HA -0.146 4.333 4.470 0.015 0.000 0.218 56 S C 0.384 174.996 174.600 0.019 0.000 1.032 56 S CA 1.994 60.205 58.200 0.018 0.000 0.999 56 S CB 0.343 63.554 63.200 0.018 0.000 0.905 56 S HN -0.280 8.028 8.310 0.021 0.014 0.439 57 E N 1.019 121.234 120.200 0.024 0.000 2.759 57 E HA 0.008 4.371 4.350 0.021 0.000 0.318 57 E C -1.877 174.745 176.600 0.036 0.000 1.093 57 E CA -0.540 55.875 56.400 0.025 0.000 0.762 57 E CB 0.764 30.476 29.700 0.021 0.000 1.543 57 E HN -0.402 7.975 8.360 0.028 0.000 0.381 58 N N 4.304 123.029 118.700 0.041 0.000 2.482 58 N HA 0.338 5.126 4.740 0.081 0.000 0.279 58 N C -1.330 174.219 175.510 0.065 0.000 1.182 58 N CA -2.244 50.845 53.050 0.065 0.000 0.969 58 N CB -0.673 37.852 38.487 0.064 0.000 1.201 58 N HN -0.490 7.910 8.380 0.033 0.000 0.523 59 P HA 0.034 4.622 4.420 0.169 -0.066 0.306 59 P C -1.685 175.748 177.300 0.221 0.000 1.301 59 P CA -0.397 62.838 63.100 0.224 0.000 0.744 59 P CB 1.026 33.040 31.700 0.524 0.000 1.400 60 C N -0.855 118.640 119.300 0.326 0.000 2.322 60 C HA 0.120 4.675 4.460 0.158 0.000 0.324 60 C C -1.546 173.662 174.990 0.363 0.000 1.284 60 C CA -1.948 57.212 59.018 0.237 0.000 1.606 60 C CB 1.211 29.029 27.740 0.130 0.000 2.251 60 C HN 0.135 8.567 8.230 0.382 0.028 0.502 61 I N 7.069 127.755 120.570 0.193 0.000 2.468 61 I HA 0.180 4.665 4.170 0.305 -0.133 0.285 61 I C -1.837 174.258 176.117 -0.038 0.000 1.039 61 I CA -1.507 59.869 61.300 0.127 0.000 1.074 61 I CB 1.629 39.606 38.000 -0.039 0.000 1.228 61 I HN 0.389 8.668 8.210 0.115 0.000 0.436 62 K N 5.938 126.340 120.400 0.003 0.000 2.208 62 K HA 0.378 4.666 4.320 -0.053 0.000 0.247 62 K C -1.773 174.792 176.600 -0.059 0.000 0.953 62 K CA -2.798 53.506 56.287 0.028 0.000 0.837 62 K CB 3.986 36.707 32.500 0.368 0.000 1.131 62 K HN 1.156 9.303 8.250 0.105 0.166 0.431 63 H N 2.808 121.982 119.070 0.174 0.000 2.638 63 H HA 0.393 5.262 4.556 0.247 -0.164 0.303 63 H C -0.710 174.675 175.328 0.095 0.000 1.034 63 H CA -0.921 55.220 56.048 0.156 0.000 1.225 63 H CB 0.016 29.792 29.762 0.023 0.000 1.394 63 H HN 0.315 8.631 8.280 0.059 0.000 0.477 64 Y N 4.575 124.994 120.300 0.199 0.000 2.353 64 Y HA 0.035 4.683 4.550 0.163 0.000 0.340 64 Y C -0.849 175.192 175.900 0.234 0.000 0.972 64 Y CA -1.249 56.962 58.100 0.185 0.000 1.157 64 Y CB 0.872 39.433 38.460 0.169 0.000 1.157 64 Y HN 1.406 9.929 8.280 0.643 0.143 0.495 65 H N 5.802 124.964 119.070 0.153 0.000 2.525 65 H HA 0.224 5.009 4.556 0.161 -0.132 0.339 65 H C 0.122 175.493 175.328 0.072 0.000 1.109 65 H CA -1.488 54.625 56.048 0.108 0.000 1.352 65 H CB 1.617 31.396 29.762 0.028 0.000 1.461 65 H HN 0.490 8.908 8.280 0.230 0.000 0.533 66 I N 4.592 125.235 120.570 0.122 0.000 2.281 66 I HA -0.002 4.332 4.170 0.048 -0.135 0.293 66 I C -0.403 175.604 176.117 -0.183 0.000 1.085 66 I CA -2.815 58.503 61.300 0.029 0.000 1.257 66 I CB -2.419 35.694 38.000 0.188 0.000 1.430 66 I HN 1.323 9.541 8.210 0.251 0.143 0.489 67 K N 7.939 128.169 120.400 -0.283 0.000 2.202 67 K HA -0.035 4.113 4.320 -0.286 0.000 0.264 67 K C -0.906 175.744 176.600 0.084 0.000 1.010 67 K CA -0.409 55.695 56.287 -0.304 0.000 0.940 67 K CB 1.481 33.530 32.500 -0.752 0.000 0.983 67 K HN 1.337 9.242 8.250 -0.377 0.119 0.475 68 E N 1.677 121.951 120.200 0.123 0.000 2.183 68 E HA 0.276 5.154 4.350 0.587 -0.176 0.271 68 E C -0.791 175.989 176.600 0.300 0.000 0.919 68 E CA -1.006 55.574 56.400 0.300 0.000 0.781 68 E CB 2.445 32.195 29.700 0.084 0.000 1.140 68 E HN 0.075 8.445 8.360 0.017 0.000 0.402 69 T N 1.998 116.717 114.554 0.275 0.000 3.077 69 T HA 0.275 4.695 4.350 0.117 0.000 0.359 69 T C -0.295 174.448 174.700 0.072 0.000 1.108 69 T CA -1.785 60.388 62.100 0.120 0.000 1.170 69 T CB 0.803 69.660 68.868 -0.017 0.000 1.045 69 T HN 1.017 9.256 8.240 0.335 0.202 0.505 70 N N 6.448 125.196 118.700 0.080 0.000 2.024 70 N HA -0.335 4.450 4.740 0.075 0.000 0.270 70 N C -0.967 174.549 175.510 0.011 0.000 1.302 70 N CA 1.136 54.218 53.050 0.053 0.000 1.120 70 N CB -0.792 37.720 38.487 0.042 0.000 1.492 70 N HN 0.478 8.914 8.380 0.093 0.000 0.474 71 D N 1.804 122.201 120.400 -0.006 0.000 2.538 71 D HA 0.167 4.780 4.640 -0.045 0.000 0.262 71 D C -0.458 175.817 176.300 -0.042 0.000 1.186 71 D CA -1.585 52.389 54.000 -0.044 0.000 1.090 71 D CB 3.087 43.836 40.800 -0.085 0.000 1.187 71 D HN -0.476 7.902 8.370 0.012 -0.001 0.614 72 S N -2.138 113.527 115.700 -0.059 0.000 2.359 72 S HA 0.393 4.839 4.470 -0.040 0.000 0.148 72 S C -1.256 173.307 174.600 -0.062 0.000 1.610 72 S CA -1.829 56.341 58.200 -0.050 0.000 1.274 72 S CB -0.084 63.092 63.200 -0.041 0.000 1.380 72 S HN 0.164 8.428 8.310 -0.077 0.000 0.380 73 P HA 0.313 4.778 4.420 -0.056 -0.078 0.221 73 P C -1.292 175.949 177.300 -0.098 0.000 1.152 73 P CA 0.193 63.248 63.100 -0.075 0.000 0.851 73 P CB 0.661 32.312 31.700 -0.081 0.000 0.833 74 K N -1.680 118.637 120.400 -0.139 0.000 4.383 74 K HA -0.364 3.958 4.320 -0.256 -0.156 0.270 74 K C 0.492 177.028 176.600 -0.106 0.000 0.733 74 K CA 1.321 57.493 56.287 -0.191 0.000 0.636 74 K CB -1.950 30.410 32.500 -0.232 0.000 1.999 74 K HN 0.295 8.463 8.250 -0.138 0.000 0.403 75 R N -0.321 120.143 120.500 -0.060 0.000 2.038 75 R HA 0.128 4.704 4.340 0.124 -0.161 0.214 75 R C 1.677 178.249 176.300 0.454 0.000 1.249 75 R CA 1.998 58.175 56.100 0.129 0.000 1.025 75 R CB 1.333 31.663 30.300 0.049 0.000 0.911 75 R HN -0.518 7.548 8.270 -0.139 0.120 0.456 76 Y N -2.375 118.036 120.300 0.186 0.000 2.300 76 Y HA 0.998 6.142 4.550 0.274 -0.430 0.328 76 Y C 0.225 176.356 175.900 0.384 0.000 1.270 76 Y CA -3.011 55.246 58.100 0.262 0.000 1.352 76 Y CB 0.342 38.923 38.460 0.202 0.000 1.286 76 Y HN 0.584 8.725 8.280 -0.079 0.091 0.536 77 Y N -6.887 113.579 120.300 0.277 0.000 2.732 77 Y HA 0.347 5.152 4.550 0.294 -0.079 0.342 77 Y C -2.718 173.310 175.900 0.214 0.000 1.203 77 Y CA -1.293 56.944 58.100 0.228 0.000 1.092 77 Y CB 2.587 41.122 38.460 0.126 0.000 1.345 77 Y HN 1.072 9.537 8.280 0.315 0.004 0.458 78 V N -3.098 116.913 119.914 0.162 0.000 2.564 78 V HA 0.517 4.547 4.120 -0.150 0.000 0.259 78 V C -1.449 174.831 176.094 0.311 0.000 0.936 78 V CA -1.000 61.365 62.300 0.108 0.000 0.867 78 V CB 0.492 32.474 31.823 0.266 0.000 1.076 78 V HN 0.356 8.808 8.190 0.437 0.000 0.476 79 A N 4.141 127.113 122.820 0.254 0.000 2.770 79 A HA -0.074 4.384 4.320 0.230 0.000 0.213 79 A C -0.459 177.365 177.584 0.400 0.000 2.774 79 A CA 0.226 52.461 52.037 0.330 0.000 1.608 79 A CB -0.600 18.638 19.000 0.396 0.000 0.194 79 A HN 0.050 8.217 8.150 0.028 0.000 0.597 80 E N -5.205 115.422 120.200 0.711 0.000 2.885 80 E HA -0.512 3.928 4.350 0.151 0.000 0.267 80 E C -0.486 176.177 176.600 0.105 0.000 1.100 80 E CA 1.658 58.300 56.400 0.403 0.000 0.779 80 E CB -1.700 28.137 29.700 0.229 0.000 1.383 80 E HN 0.189 9.101 8.360 0.920 0.000 0.443 81 K N -3.365 117.179 120.400 0.241 0.000 2.079 81 K HA -0.083 4.116 4.320 -0.202 0.000 0.214 81 K C 0.042 176.449 176.600 -0.323 0.000 1.024 81 K CA 1.875 58.136 56.287 -0.043 0.000 0.948 81 K CB 0.904 33.621 32.500 0.363 0.000 0.830 81 K HN -0.077 8.405 8.250 0.511 0.075 0.452 82 Y N -2.441 117.858 120.300 -0.000 0.000 2.326 82 Y HA 0.117 4.377 4.550 -0.482 0.000 0.331 82 Y C -1.661 173.869 175.900 -0.617 0.000 0.962 82 Y CA -2.893 54.927 58.100 -0.467 0.000 1.167 82 Y CB 0.803 38.853 38.460 -0.683 0.000 1.148 82 Y HN -0.188 8.586 8.280 0.823 0.000 0.463 83 V N -0.621 118.975 119.914 -0.530 0.000 2.394 83 V HA 0.997 5.363 4.120 0.125 -0.171 0.282 83 V C -1.158 174.578 176.094 -0.596 0.000 1.031 83 V CA -1.695 60.433 62.300 -0.286 0.000 0.881 83 V CB 1.163 32.861 31.823 -0.208 0.000 0.982 83 V HN 0.191 8.052 8.190 -0.549 0.000 0.451 84 F N 7.531 127.422 119.950 -0.098 0.000 2.585 84 F HA 0.240 4.667 4.527 -0.167 0.000 0.350 84 F C -0.880 174.747 175.800 -0.288 0.000 1.074 84 F CA -1.832 56.063 58.000 -0.175 0.000 1.032 84 F CB 2.722 41.614 39.000 -0.181 0.000 1.330 84 F HN 1.169 9.577 8.300 0.360 0.109 0.495 85 D N -1.547 118.783 120.400 -0.117 0.000 2.434 85 D HA -0.007 4.315 4.640 -0.529 0.000 0.232 85 D C -1.340 174.662 176.300 -0.498 0.000 1.166 85 D CA 0.140 53.926 54.000 -0.357 0.000 0.830 85 D CB -0.369 40.329 40.800 -0.171 0.000 0.960 85 D HN 0.260 8.644 8.370 0.025 0.000 0.497 86 S N -6.733 108.675 115.700 -0.485 0.000 2.769 86 S HA 0.021 4.347 4.470 -0.242 0.000 0.283 86 S C -1.223 173.338 174.600 -0.065 0.000 0.936 86 S CA -0.404 57.650 58.200 -0.244 0.000 0.893 86 S CB 1.081 64.209 63.200 -0.121 0.000 1.125 86 S HN -0.855 7.150 8.310 -0.332 0.105 0.464 87 I N 3.028 123.565 120.570 -0.055 0.000 2.127 87 I HA -0.227 3.907 4.170 -0.061 0.000 0.241 87 I C -0.382 175.538 176.117 -0.328 0.000 1.075 87 I CA 2.880 64.084 61.300 -0.161 0.000 1.334 87 I CB -3.034 34.842 38.000 -0.207 0.000 1.040 87 I HN 0.882 9.026 8.210 -0.109 0.000 0.405 88 P HA -0.191 4.000 4.420 -0.382 0.000 0.215 88 P C 1.812 178.957 177.300 -0.259 0.000 1.157 88 P CA 3.217 66.103 63.100 -0.358 0.000 0.874 88 P CB -0.837 30.711 31.700 -0.253 0.000 0.790 89 L N -3.788 117.304 121.223 -0.218 0.000 2.005 89 L HA -0.276 3.931 4.340 -0.221 0.000 0.207 89 L C 2.153 178.635 176.870 -0.648 0.000 1.072 89 L CA 3.115 57.786 54.840 -0.281 0.000 0.744 89 L CB -1.079 40.907 42.059 -0.121 0.000 0.895 89 L HN -0.976 7.156 8.230 -0.164 0.000 0.433 90 L N -1.242 119.618 121.223 -0.605 0.000 2.127 90 L HA -0.386 2.780 4.340 -1.956 0.000 0.211 90 L C 2.379 178.951 176.870 -0.497 0.000 1.089 90 L CA 3.236 57.679 54.840 -0.660 0.000 0.757 90 L CB 0.116 42.169 42.059 -0.010 0.000 0.899 90 L HN 0.519 8.451 8.230 -0.305 0.116 0.434 91 I N -1.507 118.690 120.570 -0.622 0.000 2.400 91 I HA -0.392 3.136 4.170 -1.070 0.000 0.248 91 I C 2.156 177.891 176.117 -0.636 0.000 1.109 91 I CA 1.735 62.502 61.300 -0.889 0.000 1.425 91 I CB -1.407 35.851 38.000 -1.236 0.000 1.094 91 I HN 0.902 8.536 8.210 -0.532 0.257 0.425 92 Q N -0.038 119.525 119.800 -0.396 0.000 2.061 92 Q HA -0.375 3.945 4.340 -0.033 0.000 0.204 92 Q C 2.802 178.693 176.000 -0.182 0.000 0.984 92 Q CA 2.659 58.349 55.803 -0.189 0.000 0.846 92 Q CB -0.459 28.179 28.738 -0.167 0.000 0.902 92 Q HN 0.883 8.675 8.270 -0.399 0.238 0.421 93 Y N -2.395 117.605 120.300 -0.500 0.000 2.293 93 Y HA -0.366 4.057 4.550 -0.213 0.000 0.291 93 Y C 1.896 177.668 175.900 -0.213 0.000 1.137 93 Y CA 2.804 60.678 58.100 -0.376 0.000 1.202 93 Y CB -0.623 37.490 38.460 -0.578 0.000 0.990 93 Y HN 0.593 8.503 8.280 -0.428 0.113 0.537 94 H N -1.109 117.124 119.070 -1.394 0.000 2.502 94 H HA -0.010 3.794 4.556 -1.254 0.000 0.283 94 H C 2.908 177.810 175.328 -0.710 0.000 1.015 94 H CA 1.851 57.159 56.048 -1.234 0.000 1.298 94 H CB -0.176 28.817 29.762 -1.283 0.000 1.411 94 H HN -0.605 6.908 8.280 -1.088 0.113 0.556 95 Q N -1.964 117.600 119.800 -0.394 0.000 2.435 95 Q HA -0.132 4.151 4.340 -0.366 -0.162 0.207 95 Q C -0.127 175.701 176.000 -0.287 0.000 0.956 95 Q CA 1.911 57.554 55.803 -0.267 0.000 0.917 95 Q CB 0.392 29.090 28.738 -0.066 0.000 0.997 95 Q HN 0.409 8.202 8.270 -0.377 0.251 0.497 96 Y N -2.994 117.157 120.300 -0.248 0.000 3.223 96 Y HA -0.156 4.317 4.550 -0.128 0.000 0.159 96 Y C 0.699 176.499 175.900 -0.167 0.000 0.875 96 Y CA 1.550 59.556 58.100 -0.157 0.000 1.850 96 Y CB 0.827 39.230 38.460 -0.094 0.000 1.362 96 Y HN -0.829 7.270 8.280 -0.006 0.178 0.341 97 N N -1.660 117.077 118.700 0.063 0.000 2.268 97 N HA -0.362 4.417 4.740 0.064 0.000 0.180 97 N C 1.373 176.839 175.510 -0.074 0.000 0.826 97 N CA 2.418 55.469 53.050 0.001 0.000 0.913 97 N CB 0.119 38.595 38.487 -0.019 0.000 1.033 97 N HN 0.272 8.732 8.380 0.133 0.000 0.919 98 G N -3.127 105.546 108.800 -0.211 0.000 2.184 98 G HA2 -0.214 3.570 3.960 -0.263 0.000 0.206 98 G HA3 -0.214 3.665 3.960 -0.136 0.000 0.206 98 G C -0.262 174.456 174.900 -0.303 0.000 0.995 98 G CA -0.289 44.674 45.100 -0.228 0.000 0.651 98 G HN -0.471 7.629 8.290 -0.301 0.010 0.511 99 G N 0.439 108.977 108.800 -0.438 0.000 2.536 99 G HA2 -0.382 3.467 3.960 -0.185 0.000 0.607 99 G HA3 -0.382 3.007 3.960 -0.952 0.000 0.607 99 G C -0.171 174.652 174.900 -0.130 0.000 1.383 99 G CA 1.548 46.392 45.100 -0.427 0.000 0.926 99 G HN -0.401 7.559 8.290 -0.471 0.048 0.515 100 G N -1.327 107.410 108.800 -0.104 0.000 5.253 100 G HA2 0.150 4.098 3.960 -0.020 0.000 0.238 100 G HA3 0.150 4.162 3.960 0.087 0.000 0.238 100 G C -1.238 173.671 174.900 0.014 0.000 0.867 100 G CA 0.004 45.106 45.100 0.004 0.000 0.717 100 G HN 0.314 8.487 8.290 -0.194 0.000 0.405 101 L N -2.593 118.581 121.223 -0.081 0.000 2.391 101 L HA 0.506 4.924 4.340 0.129 0.000 0.266 101 L C 0.704 177.536 176.870 -0.063 0.000 1.035 101 L CA -2.063 52.778 54.840 0.001 0.000 0.877 101 L CB 1.274 43.280 42.059 -0.088 0.000 1.504 101 L HN -1.016 7.078 8.230 -0.227 0.000 0.503 102 V N -2.893 117.025 119.914 0.005 0.000 2.352 102 V HA -0.457 3.669 4.120 0.010 0.000 0.266 102 V C 0.073 176.110 176.094 -0.096 0.000 1.117 102 V CA 2.779 65.066 62.300 -0.022 0.000 1.109 102 V CB 0.168 31.992 31.823 0.001 0.000 0.705 102 V HN -0.049 8.225 8.190 0.140 0.000 0.455 103 T N -3.599 110.849 114.554 -0.177 0.000 5.391 103 T HA -0.022 4.232 4.350 -0.177 -0.010 0.330 103 T C -1.385 173.138 174.700 -0.294 0.000 0.913 103 T CA -0.555 61.426 62.100 -0.198 0.000 0.404 103 T CB -0.756 68.019 68.868 -0.155 0.000 0.485 103 T HN -0.746 7.322 8.240 -0.238 0.030 0.217 104 R N -5.367 114.876 120.500 -0.429 0.000 3.340 104 R HA -0.437 3.435 4.340 -0.779 0.000 0.649 104 R C -0.837 175.174 176.300 -0.480 0.000 0.241 104 R CA 0.941 56.667 56.100 -0.623 0.000 1.993 104 R CB -1.361 28.495 30.300 -0.740 0.000 0.816 104 R HN -0.523 7.497 8.270 -0.416 0.000 0.640 105 L N 0.820 121.694 121.223 -0.582 0.000 3.515 105 L HA -0.181 3.908 4.340 -0.419 0.000 0.248 105 L C 1.350 178.068 176.870 -0.254 0.000 1.499 105 L CA 0.068 54.600 54.840 -0.513 0.000 1.101 105 L CB -3.091 38.480 42.059 -0.813 0.000 1.434 105 L HN 0.235 7.963 8.230 -0.688 0.089 0.451 106 R N 2.650 123.051 120.500 -0.165 0.000 2.096 106 R HA -0.259 3.988 4.340 -0.154 0.000 0.235 106 R C -0.415 175.921 176.300 0.059 0.000 1.127 106 R CA 1.691 57.733 56.100 -0.097 0.000 0.968 106 R CB 0.591 30.831 30.300 -0.100 0.000 0.861 106 R HN 0.781 8.885 8.270 -0.178 0.059 0.440 107 Y N -2.466 117.826 120.300 -0.013 0.000 2.299 107 Y HA 0.252 4.841 4.550 0.066 0.000 0.327 107 Y C -3.054 172.967 175.900 0.200 0.000 1.187 107 Y CA -2.211 55.927 58.100 0.063 0.000 1.378 107 Y CB 1.099 39.559 38.460 -0.001 0.000 1.205 107 Y HN -0.553 7.800 8.280 0.139 0.010 0.441 108 P HA 0.023 4.718 4.420 0.226 -0.140 0.264 108 P C -1.616 175.539 177.300 -0.243 0.000 1.179 108 P CA 0.376 63.546 63.100 0.117 0.000 0.763 108 P CB 0.182 32.232 31.700 0.584 0.000 0.806 109 V N 2.879 122.745 119.914 -0.081 0.000 2.638 109 V HA 0.240 4.317 4.120 -0.037 0.021 0.306 109 V C -1.043 175.031 176.094 -0.034 0.000 1.052 109 V CA -1.258 61.041 62.300 -0.001 0.000 0.885 109 V CB 4.365 36.304 31.823 0.193 0.000 0.999 109 V HN 1.240 9.180 8.190 -0.105 0.187 0.424 110 C N 8.652 127.934 119.300 -0.031 0.000 2.437 110 C HA 0.267 4.689 4.460 -0.063 0.000 0.307 110 C C -0.164 174.813 174.990 -0.022 0.000 1.093 110 C CA -1.509 57.479 59.018 -0.051 0.000 1.463 110 C CB 0.212 27.901 27.740 -0.085 0.000 1.926 110 C HN 0.468 8.693 8.230 -0.009 0.000 0.420 111 G N 0.000 108.788 108.800 -0.020 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 111 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 111 G HN 0.000 8.274 8.290 -0.026 0.000 0.925