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 2jop_1_A DATA FIRST_RESID 25 DATA SEQUENCE RLSWYDPDFQ ARLTRSNSKc QGQLEVYLKD GWHMVcSQSW GRSSKQWEDP DATA SEQUENCE SQASKVcQRL NcGDPLSLGP FLKTYTPQSS IIcYGQLGSF SNcSHSRNDM DATA SEQUENCE cHSLGLTcLE 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 25 R HA 0.000 4.337 4.340 -0.006 0.000 0.208 25 R C 0.000 176.268 176.300 -0.054 0.000 0.893 25 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 25 R CB 0.000 30.311 30.300 0.018 0.000 0.687 26 L N 2.087 123.280 121.223 -0.049 0.000 2.334 26 L HA 0.247 4.496 4.340 -0.151 0.000 0.277 26 L C -1.495 175.072 176.870 -0.505 0.000 1.075 26 L CA -0.189 54.558 54.840 -0.156 0.000 0.804 26 L CB 1.350 43.469 42.059 0.101 0.000 1.174 26 L HN -0.296 7.943 8.230 0.014 0.000 0.438 27 S N 0.755 115.849 115.700 -1.010 0.000 2.588 27 S HA 0.289 3.853 4.470 -1.510 0.000 0.275 27 S C 0.317 173.770 174.600 -1.912 0.000 1.130 27 S CA -1.078 56.238 58.200 -1.473 0.000 0.855 27 S CB 3.159 65.513 63.200 -1.410 0.000 1.116 27 S HN 0.224 8.205 8.310 -0.856 -0.184 0.472 28 W N -1.146 118.926 121.300 -2.048 0.000 2.961 28 W HA 0.030 3.854 4.660 -1.393 0.000 0.240 28 W C -1.422 174.797 176.519 -0.499 0.000 1.305 28 W CA -1.603 54.999 57.345 -1.239 0.000 1.465 28 W CB -2.051 26.947 29.460 -0.769 0.000 1.135 28 W HN 0.565 7.730 8.180 -1.691 0.000 0.688 29 Y N -6.186 114.043 120.300 -0.117 0.000 2.507 29 Y HA 0.285 4.746 4.550 -0.147 0.000 0.254 29 Y C -0.548 175.306 175.900 -0.076 0.000 1.171 29 Y CA -2.704 55.327 58.100 -0.114 0.000 1.238 29 Y CB 0.108 38.514 38.460 -0.090 0.000 1.148 29 Y HN -0.868 6.813 8.280 -0.865 0.080 0.525 30 D N 4.257 124.525 120.400 -0.221 0.000 2.390 30 D HA 0.222 4.860 4.640 -0.003 0.000 0.249 30 D C -1.461 174.874 176.300 0.058 0.000 1.144 30 D CA -0.683 53.277 54.000 -0.067 0.000 0.880 30 D CB 2.194 42.923 40.800 -0.119 0.000 1.182 30 D HN -0.627 7.264 8.370 -0.515 0.169 0.451 31 P HA -0.238 4.220 4.420 0.063 0.000 0.215 31 P C 0.318 177.663 177.300 0.074 0.000 1.157 31 P CA 2.123 65.261 63.100 0.064 0.000 0.868 31 P CB 0.313 32.041 31.700 0.047 0.000 0.788 32 D N -5.163 115.281 120.400 0.074 0.000 2.347 32 D HA -0.200 4.468 4.640 0.046 0.000 0.215 32 D C -0.418 175.931 176.300 0.082 0.000 0.976 32 D CA 0.577 54.615 54.000 0.064 0.000 0.884 32 D CB -0.439 40.390 40.800 0.050 0.000 0.915 32 D HN 0.337 8.747 8.370 0.066 0.000 0.526 33 F N 2.674 122.597 119.950 -0.045 0.000 2.471 33 F HA -0.049 4.446 4.527 -0.055 0.000 0.365 33 F C -1.529 174.258 175.800 -0.022 0.000 1.095 33 F CA 0.361 58.320 58.000 -0.068 0.000 1.174 33 F CB 1.124 40.027 39.000 -0.162 0.000 1.105 33 F HN -0.876 7.372 8.300 0.210 0.178 0.535 34 Q N 7.504 127.091 119.800 -0.356 0.000 2.256 34 Q HA 0.138 4.517 4.340 0.066 0.000 0.254 34 Q C -2.262 173.691 176.000 -0.078 0.000 0.916 34 Q CA -0.427 55.317 55.803 -0.098 0.000 0.932 34 Q CB 2.433 31.177 28.738 0.011 0.000 1.207 34 Q HN 0.386 8.313 8.270 -0.572 0.000 0.426 35 A N 4.013 126.997 122.820 0.273 0.000 2.606 35 A HA 0.859 5.684 4.320 0.638 -0.123 0.293 35 A C -2.077 175.709 177.584 0.336 0.000 1.082 35 A CA -0.768 51.528 52.037 0.433 0.000 0.685 35 A CB 3.543 22.839 19.000 0.495 0.000 1.284 35 A HN 0.322 8.620 8.150 0.248 0.000 0.408 36 R N -1.682 119.005 120.500 0.312 0.000 2.888 36 R HA 0.249 4.670 4.340 0.134 0.000 0.277 36 R C -2.684 173.699 176.300 0.138 0.000 0.981 36 R CA -1.214 54.979 56.100 0.155 0.000 0.841 36 R CB 1.610 31.941 30.300 0.051 0.000 1.405 36 R HN 0.711 9.227 8.270 0.409 0.000 0.472 37 L N -0.634 120.628 121.223 0.065 0.000 2.375 37 L HA 0.626 5.196 4.340 0.093 -0.174 0.271 37 L C 1.106 177.989 176.870 0.021 0.000 1.107 37 L CA -0.413 54.458 54.840 0.052 0.000 0.806 37 L CB 0.977 43.041 42.059 0.008 0.000 1.146 37 L HN 0.412 8.664 8.230 0.036 0.000 0.447 38 T N -1.592 112.988 114.554 0.043 0.000 2.928 38 T HA -0.135 4.208 4.350 -0.012 0.000 0.305 38 T C 0.413 175.110 174.700 -0.005 0.000 1.035 38 T CA -0.159 61.953 62.100 0.020 0.000 1.145 38 T CB 1.090 69.997 68.868 0.066 0.000 0.963 38 T HN 0.603 8.778 8.240 0.072 0.108 0.545 39 R N 5.881 126.355 120.500 -0.043 0.000 2.633 39 R HA -0.241 4.072 4.340 -0.045 0.000 0.357 39 R C -0.985 175.312 176.300 -0.005 0.000 0.923 39 R CA 1.220 57.295 56.100 -0.041 0.000 1.046 39 R CB -1.003 29.255 30.300 -0.069 0.000 0.924 39 R HN 0.621 8.846 8.270 -0.074 0.000 0.413 40 S N 6.450 122.156 115.700 0.010 0.000 3.420 40 S HA 0.084 4.575 4.470 0.035 0.000 0.173 40 S C 0.358 174.976 174.600 0.029 0.000 0.800 40 S CA 0.302 58.524 58.200 0.037 0.000 0.963 40 S CB 1.258 64.507 63.200 0.082 0.000 1.236 40 S HN 0.150 8.460 8.310 0.000 0.000 0.827 41 N N 0.557 119.279 118.700 0.037 0.000 2.036 41 N HA 0.209 4.959 4.740 0.017 0.000 0.228 41 N C -1.774 173.747 175.510 0.018 0.000 1.368 41 N CA 0.611 53.678 53.050 0.029 0.000 0.846 41 N CB 2.525 41.039 38.487 0.046 0.000 1.145 41 N HN 0.197 8.606 8.380 0.047 0.000 0.502 42 S N 0.007 115.713 115.700 0.011 0.000 2.619 42 S HA 0.288 4.756 4.470 -0.004 0.000 0.280 42 S C 0.415 175.004 174.600 -0.018 0.000 1.150 42 S CA -1.047 57.150 58.200 -0.005 0.000 0.978 42 S CB 1.123 64.318 63.200 -0.009 0.000 1.041 42 S HN -0.688 7.630 8.310 0.014 0.000 0.485 43 K N 5.180 125.568 120.400 -0.020 0.000 2.442 43 K HA -0.096 4.207 4.320 -0.029 0.000 0.198 43 K C -0.711 175.873 176.600 -0.026 0.000 1.042 43 K CA 1.439 57.711 56.287 -0.025 0.000 0.958 43 K CB -0.824 31.661 32.500 -0.024 0.000 0.766 43 K HN 0.668 8.908 8.250 -0.017 0.000 0.474 44 c N -2.686 115.896 118.600 -0.030 0.000 2.969 44 c HA 0.330 4.881 4.570 -0.033 0.000 0.260 44 c C -1.880 172.175 174.090 -0.058 0.000 1.618 44 c CA -1.516 54.791 56.329 -0.037 0.000 1.774 44 c CB -0.945 41.547 42.510 -0.031 0.000 3.063 44 c HN -0.425 7.719 8.230 -0.028 0.069 0.506 45 Q N -0.117 119.640 119.800 -0.073 0.000 2.327 45 Q HA 0.235 4.615 4.340 -0.165 -0.139 0.265 45 Q C -2.053 173.853 176.000 -0.156 0.000 0.993 45 Q CA -0.349 55.368 55.803 -0.144 0.000 0.885 45 Q CB 3.242 31.889 28.738 -0.152 0.000 1.379 45 Q HN -0.634 7.507 8.270 -0.053 0.097 0.408 46 G N 2.356 111.010 108.800 -0.243 0.000 2.337 46 G HA2 -0.034 3.815 3.960 -0.186 0.000 0.298 46 G HA3 -0.034 3.905 3.960 -0.036 0.000 0.298 46 G C -2.437 172.417 174.900 -0.077 0.000 1.335 46 G CA 0.328 45.340 45.100 -0.146 0.000 0.875 46 G HN 0.578 8.689 8.290 -0.297 0.000 0.579 47 Q N -1.378 118.457 119.800 0.058 0.000 2.454 47 Q HA 0.015 4.410 4.340 0.092 0.000 0.247 47 Q C -0.369 175.703 176.000 0.120 0.000 1.028 47 Q CA -0.300 55.569 55.803 0.111 0.000 0.910 47 Q CB 1.178 30.022 28.738 0.176 0.000 1.276 47 Q HN -0.120 8.217 8.270 0.112 0.000 0.489 48 L N 2.445 123.762 121.223 0.157 0.000 2.319 48 L HA 0.079 4.545 4.340 0.210 0.000 0.280 48 L C -1.912 175.121 176.870 0.272 0.000 1.099 48 L CA -0.012 54.965 54.840 0.227 0.000 0.828 48 L CB 1.509 43.743 42.059 0.292 0.000 1.150 48 L HN 0.429 8.747 8.230 0.147 0.000 0.442 49 E N 7.634 128.020 120.200 0.310 0.000 2.145 49 E HA 0.544 5.311 4.350 0.382 -0.188 0.262 49 E C -1.818 175.136 176.600 0.590 0.000 0.883 49 E CA -2.116 54.521 56.400 0.395 0.000 0.748 49 E CB 2.490 32.354 29.700 0.274 0.000 1.140 49 E HN 0.909 9.336 8.360 0.281 0.102 0.417 50 V N 1.169 121.439 119.914 0.594 0.000 2.604 50 V HA 0.435 4.847 4.120 0.488 0.000 0.305 50 V C -2.395 173.771 176.094 0.119 0.000 1.043 50 V CA -2.543 60.060 62.300 0.506 0.000 0.888 50 V CB 2.608 34.913 31.823 0.805 0.000 0.995 50 V HN 0.260 8.772 8.190 0.536 0.000 0.429 51 Y N 8.780 128.579 120.300 -0.835 0.000 2.535 51 Y HA 0.287 4.427 4.550 -1.021 -0.203 0.349 51 Y C -1.203 174.231 175.900 -0.778 0.000 0.992 51 Y CA -0.771 56.578 58.100 -1.251 0.000 1.248 51 Y CB -0.330 36.845 38.460 -2.142 0.000 1.124 51 Y HN -0.120 7.701 8.280 -0.764 0.000 0.520 52 L N 2.645 123.543 121.223 -0.542 0.000 2.464 52 L HA 0.466 4.628 4.340 -0.297 0.000 0.266 52 L C -0.612 176.132 176.870 -0.210 0.000 0.965 52 L CA -1.431 53.297 54.840 -0.186 0.000 0.833 52 L CB 2.354 44.660 42.059 0.412 0.000 1.296 52 L HN 0.509 8.482 8.230 -0.429 0.000 0.405 53 K N 5.154 125.422 120.400 -0.221 0.000 7.382 53 K HA -0.473 3.785 4.320 -0.104 0.000 0.476 53 K C -0.784 175.699 176.600 -0.196 0.000 0.371 53 K CA 2.726 58.937 56.287 -0.128 0.000 1.942 53 K CB -0.534 31.967 32.500 0.001 0.000 0.717 53 K HN 0.745 8.850 8.250 -0.241 0.000 0.835 54 D N -6.371 113.889 120.400 -0.234 0.000 2.337 54 D HA 0.119 4.649 4.640 -0.184 0.000 0.349 54 D C -0.792 175.328 176.300 -0.301 0.000 1.123 54 D CA 0.253 54.140 54.000 -0.189 0.000 0.887 54 D CB 3.331 44.119 40.800 -0.020 0.000 1.396 54 D HN 0.359 8.470 8.370 -0.231 0.121 0.510 55 G N -0.457 108.023 108.800 -0.534 0.000 2.759 55 G HA2 0.349 4.140 3.960 -0.281 0.000 0.297 55 G HA3 0.349 3.626 3.960 -1.137 0.000 0.297 55 G C -2.285 172.344 174.900 -0.452 0.000 1.434 55 G CA 0.128 44.854 45.100 -0.622 0.000 0.980 55 G HN -0.487 7.486 8.290 -0.528 0.000 0.531 56 W N 3.284 124.570 121.300 -0.023 0.000 1.872 56 W HA -0.128 4.789 4.660 0.178 -0.150 0.503 56 W C -0.242 176.279 176.519 0.003 0.000 0.794 56 W CA -0.078 57.317 57.345 0.083 0.000 1.972 56 W CB -1.063 28.454 29.460 0.095 0.000 1.730 56 W HN 0.374 8.699 8.180 0.241 0.000 0.253 57 H N 3.102 122.325 119.070 0.255 0.000 2.944 57 H HA 0.053 4.674 4.556 0.108 0.000 0.278 57 H C -0.083 175.352 175.328 0.178 0.000 1.083 57 H CA 0.248 56.386 56.048 0.149 0.000 1.479 57 H CB 0.541 30.339 29.762 0.059 0.000 1.486 57 H HN 0.684 9.081 8.280 0.211 0.010 0.493 58 M N 5.858 125.608 119.600 0.250 0.000 2.429 58 M HA 0.034 4.826 4.480 0.221 -0.179 0.334 58 M C -0.356 175.995 176.300 0.086 0.000 1.560 58 M CA -0.247 55.163 55.300 0.184 0.000 1.291 58 M CB -1.322 31.371 32.600 0.154 0.000 1.754 58 M HN 0.513 8.939 8.290 0.227 0.000 0.456 59 V N -2.370 117.599 119.914 0.092 0.000 3.262 59 V HA 0.814 5.050 4.120 -0.195 -0.233 0.313 59 V C 0.438 176.484 176.094 -0.080 0.000 1.070 59 V CA -2.980 59.286 62.300 -0.057 0.000 1.049 59 V CB 2.479 34.316 31.823 0.023 0.000 1.157 59 V HN 0.398 8.697 8.190 0.182 0.000 0.454 60 c N -3.316 115.160 118.600 -0.207 0.000 2.614 60 c HA 0.495 5.055 4.570 -0.018 0.000 0.299 60 c C 0.893 174.936 174.090 -0.079 0.000 1.293 60 c CA -2.071 54.169 56.329 -0.149 0.000 1.713 60 c CB -1.727 40.593 42.510 -0.315 0.000 1.890 60 c HN -0.179 7.863 8.230 -0.312 0.000 0.602 61 S N 0.165 115.829 115.700 -0.059 0.000 1.619 61 S HA -0.487 3.998 4.470 0.025 0.000 0.235 61 S C 0.110 174.520 174.600 -0.317 0.000 0.805 61 S CA 3.156 61.306 58.200 -0.085 0.000 1.403 61 S CB -1.231 61.929 63.200 -0.066 0.000 1.782 61 S HN 0.467 8.659 8.310 -0.026 0.103 0.524 62 Q N 0.212 119.776 119.800 -0.393 0.000 2.247 62 Q HA 0.015 3.516 4.340 -1.398 0.000 0.205 62 Q C -0.283 175.606 176.000 -0.184 0.000 0.896 62 Q CA 0.164 55.598 55.803 -0.616 0.000 0.950 62 Q CB 0.547 29.065 28.738 -0.367 0.000 1.054 62 Q HN -0.252 7.771 8.270 -0.247 0.099 0.482 63 S N -0.601 114.978 115.700 -0.202 0.000 2.598 63 S HA -0.391 3.825 4.470 -0.423 0.000 0.256 63 S C 0.592 175.201 174.600 0.016 0.000 1.350 63 S CA 1.077 59.072 58.200 -0.342 0.000 0.984 63 S CB 0.255 62.957 63.200 -0.830 0.000 0.930 63 S HN -0.686 7.394 8.310 -0.212 0.102 0.577 64 W N -1.575 119.544 121.300 -0.302 0.000 1.596 64 W HA -0.468 4.113 4.660 -0.151 -0.012 0.279 64 W C 2.035 178.575 176.519 0.035 0.000 1.831 64 W CA 3.329 60.576 57.345 -0.163 0.000 2.192 64 W CB -2.040 27.260 29.460 -0.267 0.000 0.990 64 W HN 1.126 8.695 8.180 -0.796 0.133 0.444 65 G N -1.604 107.477 108.800 0.469 0.000 2.414 65 G HA2 -0.244 3.856 3.960 0.234 0.000 0.215 65 G HA3 -0.244 3.965 3.960 0.416 0.000 0.215 65 G C -0.467 174.633 174.900 0.333 0.000 1.188 65 G CA 0.647 45.970 45.100 0.371 0.000 0.783 65 G HN -0.036 8.587 8.290 0.599 0.027 0.537 66 R N -3.247 117.613 120.500 0.601 0.000 3.641 66 R HA -0.432 4.374 4.340 0.578 -0.119 0.286 66 R C -0.456 176.012 176.300 0.281 0.000 1.153 66 R CA 0.433 56.805 56.100 0.453 0.000 0.775 66 R CB -2.227 28.219 30.300 0.244 0.000 1.215 66 R HN -0.399 8.431 8.270 0.933 0.000 0.474 67 S N -2.755 112.964 115.700 0.033 0.000 2.351 67 S HA -0.244 4.129 4.470 -0.163 0.000 0.220 67 S C 0.614 175.122 174.600 -0.154 0.000 1.035 67 S CA 2.487 60.511 58.200 -0.294 0.000 1.031 67 S CB 0.338 63.032 63.200 -0.842 0.000 0.928 67 S HN -0.003 8.314 8.310 0.050 0.023 0.433 68 S N -2.960 112.673 115.700 -0.111 0.000 2.732 68 S HA 0.196 4.706 4.470 0.066 0.000 0.293 68 S C -1.294 173.514 174.600 0.348 0.000 1.159 68 S CA -1.285 56.968 58.200 0.088 0.000 0.847 68 S CB 1.518 64.720 63.200 0.004 0.000 1.169 68 S HN -0.731 7.412 8.310 -0.278 0.000 0.501 69 K N -1.146 119.403 120.400 0.248 0.000 2.361 69 K HA -0.072 4.400 4.320 0.255 0.000 0.196 69 K C -0.504 176.253 176.600 0.262 0.000 1.039 69 K CA 0.660 57.090 56.287 0.238 0.000 1.001 69 K CB 0.559 33.151 32.500 0.154 0.000 0.795 69 K HN 0.211 8.564 8.250 0.171 0.000 0.495 70 Q N -1.556 118.422 119.800 0.296 0.000 2.650 70 Q HA 0.151 4.656 4.340 0.276 0.000 0.239 70 Q C -1.800 174.420 176.000 0.367 0.000 0.893 70 Q CA -0.794 55.180 55.803 0.285 0.000 0.755 70 Q CB 1.436 30.282 28.738 0.179 0.000 1.349 70 Q HN -0.949 7.447 8.270 0.268 0.035 0.461 71 W N 4.768 126.118 121.300 0.083 0.000 2.251 71 W HA -0.052 4.653 4.660 0.075 0.000 0.327 71 W C 0.913 177.474 176.519 0.070 0.000 1.361 71 W CA -1.063 56.331 57.345 0.082 0.000 1.234 71 W CB 0.353 29.876 29.460 0.105 0.000 1.212 71 W HN -0.044 8.486 8.180 0.583 0.000 0.557 72 E N -0.246 120.075 120.200 0.202 0.000 2.502 72 E HA -0.181 4.249 4.350 0.134 0.000 0.194 72 E C -0.649 176.032 176.600 0.136 0.000 1.062 72 E CA 0.441 56.919 56.400 0.130 0.000 0.867 72 E CB 0.254 29.991 29.700 0.061 0.000 0.888 72 E HN -0.089 8.337 8.360 0.109 0.000 0.510 73 D N 1.145 121.670 120.400 0.208 0.000 2.412 73 D HA 0.085 4.803 4.640 0.130 0.000 0.224 73 D C -1.719 174.732 176.300 0.253 0.000 1.093 73 D CA -2.478 51.645 54.000 0.206 0.000 0.850 73 D CB 1.366 42.297 40.800 0.219 0.000 1.046 73 D HN -0.138 8.329 8.370 0.283 0.074 0.507 74 P HA 0.310 4.805 4.420 0.126 0.000 0.262 74 P C -1.553 175.766 177.300 0.033 0.000 1.651 74 P CA -0.456 62.704 63.100 0.100 0.000 1.119 74 P CB 0.976 32.715 31.700 0.064 0.000 1.552 75 S N 0.180 115.905 115.700 0.042 0.000 2.841 75 S HA 0.154 4.570 4.470 -0.091 0.000 0.274 75 S C 1.016 175.544 174.600 -0.120 0.000 1.044 75 S CA -1.083 57.090 58.200 -0.046 0.000 0.952 75 S CB 2.185 65.373 63.200 -0.020 0.000 1.331 75 S HN -0.090 8.537 8.310 0.117 -0.246 0.610 76 Q N -2.948 116.761 119.800 -0.151 0.000 2.414 76 Q HA -0.353 3.895 4.340 -0.152 0.000 0.150 76 Q C -0.712 174.867 176.000 -0.702 0.000 1.083 76 Q CA 2.554 58.235 55.803 -0.203 0.000 1.241 76 Q CB -1.949 26.904 28.738 0.192 0.000 1.177 76 Q HN 0.695 8.894 8.270 -0.118 0.000 0.985 77 A N -1.985 120.257 122.820 -0.963 0.000 2.507 77 A HA 0.273 3.796 4.320 -1.328 0.000 0.270 77 A C -0.154 177.145 177.584 -0.476 0.000 1.318 77 A CA -0.311 51.060 52.037 -1.110 0.000 0.924 77 A CB 0.241 18.441 19.000 -1.333 0.000 1.061 77 A HN -0.315 7.278 8.150 -0.693 0.140 0.516 78 S N 0.020 115.525 115.700 -0.326 0.000 2.370 78 S HA -0.400 3.972 4.470 -0.162 0.000 0.226 78 S C 1.659 176.179 174.600 -0.133 0.000 1.033 78 S CA 3.803 61.894 58.200 -0.182 0.000 1.011 78 S CB -0.677 62.441 63.200 -0.136 0.000 0.852 78 S HN 0.085 8.096 8.310 -0.344 0.092 0.457 79 K N 1.686 122.010 120.400 -0.127 0.000 2.152 79 K HA -0.215 4.079 4.320 -0.042 0.000 0.206 79 K C 1.711 178.285 176.600 -0.043 0.000 1.048 79 K CA 2.411 58.662 56.287 -0.060 0.000 0.933 79 K CB -0.603 31.885 32.500 -0.019 0.000 0.721 79 K HN 0.107 8.253 8.250 -0.162 0.006 0.447 80 V N 0.165 120.033 119.914 -0.078 0.000 2.229 80 V HA -0.430 3.714 4.120 0.040 0.000 0.243 80 V C 1.994 178.078 176.094 -0.017 0.000 1.042 80 V CA 4.393 66.682 62.300 -0.017 0.000 1.000 80 V CB -0.113 31.698 31.823 -0.020 0.000 0.637 80 V HN -0.506 7.447 8.190 -0.162 0.140 0.446 81 c N -1.871 116.697 118.600 -0.052 0.000 2.448 81 c HA -0.213 4.345 4.570 -0.021 0.000 0.280 81 c C 2.116 176.186 174.090 -0.033 0.000 1.398 81 c CA 2.476 58.781 56.329 -0.039 0.000 1.774 81 c CB -2.640 39.837 42.510 -0.054 0.000 1.888 81 c HN -0.429 7.744 8.230 -0.095 0.000 0.519 82 Q N 1.529 121.306 119.800 -0.039 0.000 2.084 82 Q HA -0.351 4.048 4.340 -0.028 -0.075 0.202 82 Q C 2.663 178.654 176.000 -0.015 0.000 0.978 82 Q CA 3.378 59.164 55.803 -0.028 0.000 0.844 82 Q CB -0.197 28.522 28.738 -0.032 0.000 0.898 82 Q HN 0.501 8.721 8.270 -0.054 0.018 0.426 83 R N -0.271 120.225 120.500 -0.007 0.000 2.235 83 R HA -0.164 4.178 4.340 0.003 0.000 0.213 83 R C 1.263 177.565 176.300 0.004 0.000 1.059 83 R CA 2.375 58.478 56.100 0.005 0.000 0.997 83 R CB -0.112 30.201 30.300 0.022 0.000 0.884 83 R HN -0.529 7.649 8.270 -0.009 0.086 0.462 84 L N -2.685 118.537 121.223 -0.001 0.000 2.628 84 L HA 0.162 4.499 4.340 -0.005 0.000 0.229 84 L C -1.671 175.192 176.870 -0.012 0.000 1.137 84 L CA -0.769 54.067 54.840 -0.006 0.000 0.909 84 L CB -0.467 41.589 42.059 -0.006 0.000 1.137 84 L HN -0.548 7.512 8.230 -0.005 0.167 0.470 85 N N -4.754 113.939 118.700 -0.013 0.000 2.701 85 N HA -0.444 4.363 4.740 -0.015 -0.076 0.250 85 N C -0.160 175.339 175.510 -0.017 0.000 1.046 85 N CA 1.265 54.307 53.050 -0.015 0.000 0.733 85 N CB -2.767 35.712 38.487 -0.012 0.000 0.973 85 N HN -0.290 7.861 8.380 -0.011 0.222 0.541 86 c N -3.175 115.413 118.600 -0.020 0.000 2.693 86 c HA 0.073 4.631 4.570 -0.020 0.000 0.286 86 c C 0.029 174.104 174.090 -0.026 0.000 1.277 86 c CA -0.049 56.266 56.329 -0.023 0.000 1.705 86 c CB -2.273 40.222 42.510 -0.025 0.000 1.879 86 c HN 0.162 8.345 8.230 -0.021 0.034 0.607 87 G N 0.718 109.502 108.800 -0.026 0.000 2.603 87 G HA2 -0.314 3.631 3.960 -0.025 0.000 0.245 87 G HA3 -0.314 3.631 3.960 -0.025 0.000 0.245 87 G C -1.841 173.037 174.900 -0.037 0.000 1.195 87 G CA -0.198 44.886 45.100 -0.028 0.000 0.953 87 G HN -0.582 7.609 8.290 -0.024 0.084 0.566 88 D N 3.626 124.003 120.400 -0.039 0.000 2.398 88 D HA 0.286 4.892 4.640 -0.057 0.000 0.247 88 D C -1.627 174.634 176.300 -0.064 0.000 1.227 88 D CA -1.131 52.839 54.000 -0.050 0.000 0.980 88 D CB 0.264 41.040 40.800 -0.040 0.000 1.106 88 D HN 0.135 8.486 8.370 -0.032 0.000 0.493 89 P HA -0.033 4.317 4.420 -0.117 0.000 0.275 89 P C -0.492 176.760 177.300 -0.079 0.000 1.228 89 P CA -0.607 62.423 63.100 -0.117 0.000 0.786 89 P CB 0.807 32.387 31.700 -0.199 0.000 0.927 90 L N -2.029 119.150 121.223 -0.073 0.000 2.776 90 L HA -0.271 4.322 4.340 -0.047 -0.281 0.283 90 L C 0.417 177.272 176.870 -0.024 0.000 1.194 90 L CA 0.558 55.370 54.840 -0.047 0.000 0.947 90 L CB -2.364 39.675 42.059 -0.033 0.000 1.255 90 L HN -0.330 7.851 8.230 -0.082 0.000 0.481 91 S N 2.065 117.756 115.700 -0.015 0.000 2.576 91 S HA -0.022 4.470 4.470 0.035 0.000 0.276 91 S C -0.939 173.674 174.600 0.021 0.000 1.339 91 S CA 0.293 58.502 58.200 0.016 0.000 1.039 91 S CB 0.930 64.139 63.200 0.015 0.000 0.902 91 S HN 0.097 8.313 8.310 -0.026 0.078 0.516 92 L N 5.803 127.063 121.223 0.062 0.000 2.329 92 L HA 0.692 5.252 4.340 0.017 -0.210 0.279 92 L C -1.353 175.566 176.870 0.082 0.000 1.014 92 L CA -1.189 53.685 54.840 0.055 0.000 0.814 92 L CB 3.366 45.458 42.059 0.056 0.000 1.257 92 L HN 0.244 8.530 8.230 0.093 0.000 0.424 93 G N 4.101 112.943 108.800 0.071 0.000 2.519 93 G HA2 0.299 4.334 3.960 0.125 0.000 0.292 93 G HA3 0.299 4.321 3.960 0.103 0.000 0.292 93 G C -3.494 171.485 174.900 0.133 0.000 1.507 93 G CA -0.430 44.734 45.100 0.107 0.000 0.806 93 G HN 0.124 8.440 8.290 0.044 0.000 0.523 94 P HA -0.180 4.352 4.420 0.187 0.000 0.260 94 P C -1.611 175.840 177.300 0.251 0.000 1.172 94 P CA 0.242 63.455 63.100 0.188 0.000 0.760 94 P CB 0.165 31.970 31.700 0.175 0.000 0.773 95 F N 7.457 127.424 119.950 0.027 0.000 2.791 95 F HA 0.098 4.633 4.527 0.014 0.000 0.308 95 F C -0.435 175.340 175.800 -0.042 0.000 1.138 95 F CA -2.361 55.640 58.000 0.001 0.000 1.294 95 F CB 1.406 40.406 39.000 -0.000 0.000 0.975 95 F HN 0.153 8.609 8.300 0.259 0.000 0.512 96 L N -2.548 118.640 121.223 -0.059 0.000 3.982 96 L HA -0.540 3.806 4.340 0.011 0.000 0.053 96 L C -1.621 174.988 176.870 -0.434 0.000 4.145 96 L CA 2.092 56.832 54.840 -0.166 0.000 0.834 96 L CB -0.765 41.160 42.059 -0.224 0.000 3.418 96 L HN -0.084 8.109 8.230 0.078 0.083 0.928 97 K N -2.356 117.793 120.400 -0.417 0.000 2.616 97 K HA 0.138 4.067 4.320 -0.652 0.000 0.255 97 K C -1.370 175.023 176.600 -0.346 0.000 0.995 97 K CA 0.195 56.194 56.287 -0.480 0.000 0.860 97 K CB 1.445 33.703 32.500 -0.402 0.000 1.264 97 K HN -0.306 7.697 8.250 -0.412 0.000 0.451 98 T N 5.965 120.333 114.554 -0.310 0.000 3.168 98 T HA 0.166 4.447 4.350 -0.115 0.000 0.261 98 T C -0.165 174.506 174.700 -0.049 0.000 0.931 98 T CA 0.071 62.104 62.100 -0.111 0.000 0.949 98 T CB 1.965 70.883 68.868 0.083 0.000 1.229 98 T HN 0.333 8.298 8.240 -0.459 0.000 0.504 99 Y N 0.810 121.110 120.300 0.000 0.000 2.240 99 Y HA 0.241 4.809 4.550 0.029 0.000 0.341 99 Y C -1.438 174.465 175.900 0.005 0.000 1.326 99 Y CA -1.927 56.180 58.100 0.012 0.000 1.569 99 Y CB 0.780 39.245 38.460 0.009 0.000 1.426 99 Y HN -0.607 7.466 8.280 -0.345 0.000 0.587 100 T N 1.340 116.138 114.554 0.405 0.000 2.840 100 T HA 0.330 4.787 4.350 0.179 0.000 0.287 100 T C -1.874 173.004 174.700 0.298 0.000 0.991 100 T CA -2.500 59.756 62.100 0.260 0.000 0.964 100 T CB 0.639 69.593 68.868 0.143 0.000 0.954 100 T HN -0.160 8.322 8.240 0.403 0.000 0.438 101 P HA 0.071 4.605 4.420 0.189 0.000 0.262 101 P C -1.804 175.576 177.300 0.133 0.000 1.647 101 P CA 1.060 64.281 63.100 0.202 0.000 0.865 101 P CB -1.685 30.125 31.700 0.183 0.000 1.834 102 Q N -1.857 118.033 119.800 0.150 0.000 2.106 102 Q HA -0.077 4.329 4.340 0.109 0.000 0.156 102 Q C -0.065 176.068 176.000 0.221 0.000 0.650 102 Q CA 2.333 58.218 55.803 0.137 0.000 0.897 102 Q CB 1.167 29.950 28.738 0.075 0.000 1.128 102 Q HN 0.498 8.754 8.270 0.169 0.115 0.316 103 S N 1.010 116.811 115.700 0.168 0.000 2.357 103 S HA -0.117 4.456 4.470 0.171 0.000 0.221 103 S C 0.892 175.584 174.600 0.153 0.000 1.031 103 S CA 3.058 61.354 58.200 0.161 0.000 0.982 103 S CB -0.012 63.262 63.200 0.123 0.000 0.853 103 S HN 0.154 8.549 8.310 0.143 0.000 0.458 104 S N 0.042 115.814 115.700 0.119 0.000 2.655 104 S HA 0.008 4.516 4.470 0.063 0.000 0.265 104 S C -0.600 173.934 174.600 -0.110 0.000 1.240 104 S CA -0.108 58.111 58.200 0.032 0.000 0.986 104 S CB 1.282 64.506 63.200 0.039 0.000 0.985 104 S HN -0.352 8.046 8.310 0.146 0.000 0.562 105 I N -6.874 113.555 120.570 -0.235 0.000 3.074 105 I HA 0.401 4.452 4.170 -0.370 -0.104 0.310 105 I C -1.930 173.895 176.117 -0.487 0.000 1.153 105 I CA -1.266 59.793 61.300 -0.400 0.000 0.993 105 I CB 4.251 41.925 38.000 -0.543 0.000 1.237 105 I HN 0.586 8.686 8.210 -0.182 0.000 0.443 106 I N 1.659 121.897 120.570 -0.553 0.000 2.420 106 I HA 0.449 4.197 4.170 -0.703 0.000 0.282 106 I C -0.190 175.306 176.117 -1.035 0.000 1.019 106 I CA -1.337 59.528 61.300 -0.725 0.000 1.130 106 I CB 1.567 39.197 38.000 -0.617 0.000 1.262 106 I HN 0.109 7.936 8.210 -0.472 0.100 0.454 107 c N 6.881 124.710 118.600 -1.284 0.000 2.480 107 c HA 0.113 4.086 4.570 -0.994 0.000 0.358 107 c C -0.365 172.822 174.090 -1.506 0.000 1.309 107 c CA 0.179 55.634 56.329 -1.457 0.000 2.465 107 c CB 0.607 41.816 42.510 -2.168 0.000 2.379 107 c HN 0.667 8.117 8.230 -1.299 0.000 0.642 108 Y N -1.313 118.523 120.300 -0.774 0.000 2.876 108 Y HA 0.038 4.441 4.550 -0.340 -0.058 0.317 108 Y C 0.317 176.085 175.900 -0.220 0.000 1.369 108 Y CA -0.482 57.378 58.100 -0.400 0.000 1.101 108 Y CB 3.995 42.313 38.460 -0.238 0.000 1.346 108 Y HN -0.419 7.461 8.280 -0.666 0.000 0.505 109 G N -1.182 107.709 108.800 0.151 0.000 2.513 109 G HA2 -0.273 3.750 3.960 0.105 0.000 0.227 109 G HA3 -0.273 3.780 3.960 0.155 0.000 0.227 109 G C -1.810 173.204 174.900 0.191 0.000 1.176 109 G CA -0.362 44.827 45.100 0.148 0.000 0.967 109 G HN -0.040 8.374 8.290 0.206 0.000 0.587 110 Q N 0.900 120.819 119.800 0.199 0.000 2.266 110 Q HA 0.307 4.740 4.340 0.154 0.000 0.261 110 Q C -0.507 175.573 176.000 0.135 0.000 0.985 110 Q CA -1.258 54.639 55.803 0.157 0.000 0.873 110 Q CB 1.747 30.544 28.738 0.098 0.000 1.306 110 Q HN 0.128 8.515 8.270 0.195 0.000 0.447 111 L N 2.392 123.673 121.223 0.097 0.000 2.477 111 L HA -0.152 4.015 4.340 -0.288 0.000 0.272 111 L C 0.820 177.631 176.870 -0.099 0.000 1.157 111 L CA 1.503 56.308 54.840 -0.059 0.000 0.889 111 L CB 0.262 42.403 42.059 0.137 0.000 1.158 111 L HN 0.353 8.661 8.230 0.130 0.000 0.473 112 G N 4.721 113.314 108.800 -0.345 0.000 2.201 112 G HA2 -0.176 3.666 3.960 -0.197 0.000 0.212 112 G HA3 -0.176 3.856 3.960 0.119 0.000 0.212 112 G C -0.081 174.747 174.900 -0.121 0.000 0.994 112 G CA 0.023 45.053 45.100 -0.117 0.000 0.644 112 G HN 0.249 8.031 8.290 -0.847 0.000 0.508 113 S N 3.182 118.798 115.700 -0.139 0.000 2.790 113 S HA 0.368 4.847 4.470 0.015 0.000 0.202 113 S C -0.890 173.808 174.600 0.163 0.000 1.383 113 S CA -1.031 57.185 58.200 0.027 0.000 1.026 113 S CB -0.806 62.446 63.200 0.086 0.000 1.253 113 S HN -0.359 7.717 8.310 -0.283 0.064 0.489 114 F N 5.850 125.691 119.950 -0.182 0.000 2.666 114 F HA 0.026 4.877 4.527 0.540 0.000 0.362 114 F C -0.502 175.371 175.800 0.121 0.000 1.190 114 F CA -1.022 57.027 58.000 0.082 0.000 1.328 114 F CB -2.192 36.716 39.000 -0.152 0.000 1.682 114 F HN 0.725 9.102 8.300 0.280 0.091 0.623 115 S N -0.440 115.406 115.700 0.243 0.000 2.960 115 S HA 0.141 4.689 4.470 0.130 0.000 0.256 115 S C -1.179 173.462 174.600 0.067 0.000 1.017 115 S CA -0.635 57.644 58.200 0.131 0.000 1.144 115 S CB 2.004 65.259 63.200 0.092 0.000 1.109 115 S HN -0.136 8.272 8.310 0.275 0.067 0.638 116 N N -0.054 118.669 118.700 0.038 0.000 2.635 116 N HA 0.069 4.771 4.740 -0.064 0.000 0.260 116 N C -2.846 172.532 175.510 -0.221 0.000 1.078 116 N CA 0.660 53.673 53.050 -0.061 0.000 1.012 116 N CB 2.063 40.535 38.487 -0.025 0.000 1.677 116 N HN -0.359 8.079 8.380 0.096 0.000 0.514 117 c N 1.913 120.344 118.600 -0.281 0.000 3.336 117 c HA 0.709 4.953 4.570 -0.543 0.000 0.352 117 c C -1.793 172.132 174.090 -0.274 0.000 1.567 117 c CA -0.714 55.347 56.329 -0.447 0.000 1.328 117 c CB 4.424 46.529 42.510 -0.675 0.000 1.922 117 c HN 0.332 8.436 8.230 -0.210 0.000 0.439 118 S N -1.686 113.836 115.700 -0.296 0.000 2.705 118 S HA 0.337 4.750 4.470 -0.094 0.000 0.280 118 S C -2.291 172.167 174.600 -0.238 0.000 1.174 118 S CA -1.055 57.071 58.200 -0.123 0.000 0.823 118 S CB 1.183 64.453 63.200 0.118 0.000 1.162 118 S HN 0.393 8.426 8.310 -0.462 0.000 0.487 119 H N 0.386 119.403 119.070 -0.088 0.000 2.505 119 H HA 0.094 4.569 4.556 -0.134 0.000 0.351 119 H C 0.186 175.451 175.328 -0.105 0.000 1.151 119 H CA 0.563 56.553 56.048 -0.097 0.000 1.339 119 H CB 1.366 31.102 29.762 -0.044 0.000 1.483 119 H HN 0.188 8.589 8.280 0.203 0.000 0.558 120 S N 1.840 117.505 115.700 -0.058 0.000 2.506 120 S HA -0.186 4.156 4.470 -0.213 0.000 0.291 120 S C -0.514 174.089 174.600 0.004 0.000 1.230 120 S CA 2.286 60.403 58.200 -0.139 0.000 1.107 120 S CB -0.087 62.925 63.200 -0.313 0.000 0.942 120 S HN -0.033 8.243 8.310 -0.056 0.000 0.502 121 R N 5.999 126.512 120.500 0.022 0.000 2.580 121 R HA 0.298 4.679 4.340 0.068 0.000 0.161 121 R C -0.213 176.132 176.300 0.076 0.000 1.659 121 R CA 0.231 56.367 56.100 0.061 0.000 1.325 121 R CB 1.027 31.364 30.300 0.060 0.000 1.254 121 R HN 0.503 8.773 8.270 -0.000 0.000 0.474 122 N N -0.310 118.435 118.700 0.076 0.000 2.664 122 N HA 0.087 4.888 4.740 0.101 0.000 0.268 122 N C -1.996 173.568 175.510 0.091 0.000 1.222 122 N CA 0.361 53.462 53.050 0.085 0.000 0.805 122 N CB 0.836 39.364 38.487 0.069 0.000 1.399 122 N HN 0.079 8.507 8.380 0.080 0.000 0.547 123 D N 2.876 123.331 120.400 0.092 0.000 3.096 123 D HA 0.463 5.167 4.640 0.106 0.000 0.277 123 D C -0.691 175.675 176.300 0.110 0.000 1.256 123 D CA -0.326 53.732 54.000 0.097 0.000 1.044 123 D CB 1.857 42.697 40.800 0.065 0.000 1.318 123 D HN -0.060 8.369 8.370 0.099 0.000 0.622 124 M N -0.928 118.743 119.600 0.118 0.000 2.428 124 M HA 0.289 4.847 4.480 0.131 0.000 0.239 124 M C -0.169 176.227 176.300 0.161 0.000 1.121 124 M CA -0.827 54.559 55.300 0.142 0.000 1.019 124 M CB 0.316 33.016 32.600 0.167 0.000 1.485 124 M HN 0.232 8.757 8.290 0.111 -0.169 0.484 125 c N -1.725 116.960 118.600 0.141 0.000 2.158 125 c HA 0.178 4.845 4.570 0.161 0.000 0.350 125 c C -0.302 173.971 174.090 0.304 0.000 1.064 125 c CA -2.662 53.767 56.329 0.166 0.000 1.507 125 c CB -2.362 40.185 42.510 0.061 0.000 1.934 125 c HN -0.235 8.037 8.230 0.103 0.020 0.479 126 H N 6.861 126.033 119.070 0.170 0.000 2.970 126 H HA -0.103 4.552 4.556 0.165 0.000 0.226 126 H C -1.131 174.261 175.328 0.107 0.000 1.909 126 H CA -0.037 56.092 56.048 0.134 0.000 1.388 126 H CB -1.518 28.286 29.762 0.070 0.000 1.773 126 H HN -0.095 8.370 8.280 0.308 0.000 0.559 127 S N -0.596 115.179 115.700 0.123 0.000 3.436 127 S HA -0.484 4.346 4.470 0.435 -0.098 0.393 127 S C -0.900 173.795 174.600 0.159 0.000 0.914 127 S CA 0.776 59.042 58.200 0.111 0.000 1.317 127 S CB -1.552 61.497 63.200 -0.252 0.000 0.920 127 S HN -0.090 8.500 8.310 0.541 0.044 0.564 128 L N 0.191 121.517 121.223 0.171 0.000 2.455 128 L HA -0.168 4.262 4.340 0.151 0.000 0.272 128 L C -0.243 176.693 176.870 0.110 0.000 1.174 128 L CA 0.472 55.386 54.840 0.122 0.000 0.869 128 L CB 0.079 42.160 42.059 0.038 0.000 1.130 128 L HN -0.399 7.943 8.230 0.188 0.000 0.474 129 G N 2.699 111.563 108.800 0.106 0.000 2.372 129 G HA2 0.614 4.571 3.960 -0.006 0.000 0.323 129 G HA3 0.614 4.502 3.960 -0.120 0.000 0.323 129 G C -2.236 172.602 174.900 -0.104 0.000 1.152 129 G CA -1.434 43.648 45.100 -0.030 0.000 0.906 129 G HN 0.797 9.039 8.290 0.128 0.126 0.460 130 L N 4.541 125.696 121.223 -0.113 0.000 2.325 130 L HA 0.757 5.304 4.340 -0.049 -0.236 0.279 130 L C -0.965 175.821 176.870 -0.139 0.000 1.054 130 L CA -1.071 53.725 54.840 -0.074 0.000 0.804 130 L CB 3.008 45.074 42.059 0.011 0.000 1.200 130 L HN -0.293 7.876 8.230 -0.102 0.000 0.436 131 T N 3.616 118.108 114.554 -0.104 0.000 3.066 131 T HA 0.369 4.725 4.350 -0.125 -0.081 0.318 131 T C -0.691 173.971 174.700 -0.064 0.000 0.979 131 T CA -0.884 61.149 62.100 -0.111 0.000 1.025 131 T CB 0.783 69.567 68.868 -0.141 0.000 1.002 131 T HN 0.253 8.452 8.240 -0.066 0.001 0.453 132 c N 10.915 129.481 118.600 -0.056 0.000 2.421 132 c HA -0.203 4.400 4.570 -0.052 -0.065 0.401 132 c C 0.808 174.874 174.090 -0.040 0.000 1.493 132 c CA 2.118 58.419 56.329 -0.047 0.000 1.416 132 c CB -3.423 39.063 42.510 -0.040 0.000 2.451 132 c HN 0.618 8.719 8.230 -0.060 0.094 0.624 133 L N 3.602 124.802 121.223 -0.039 0.000 3.470 133 L HA -0.483 3.919 4.340 -0.029 -0.080 0.128 133 L C -2.066 174.792 176.870 -0.020 0.000 4.405 133 L CA 2.816 57.638 54.840 -0.029 0.000 0.603 133 L CB -0.434 41.609 42.059 -0.027 0.000 3.528 133 L HN 0.353 8.457 8.230 -0.045 0.100 0.821 134 E N 0.000 120.187 120.200 -0.021 0.000 2.725 134 E HA 0.000 4.343 4.350 -0.011 0.000 0.291 134 E CA 0.000 56.391 56.400 -0.015 0.000 0.976 134 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 134 E HN 0.000 8.278 8.360 -0.026 0.067 0.440