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 2jp0_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 4.364 4.340 0.041 0.000 0.208 25 R C 0.000 176.347 176.300 0.078 0.000 0.893 25 R CA 0.000 56.127 56.100 0.046 0.000 0.921 25 R CB 0.000 30.325 30.300 0.042 0.000 0.687 26 L N 1.037 122.317 121.223 0.096 0.000 2.436 26 L HA 0.401 4.940 4.340 0.164 -0.101 0.268 26 L C -1.904 175.033 176.870 0.112 0.000 0.974 26 L CA -0.395 54.539 54.840 0.158 0.000 0.826 26 L CB 3.678 45.883 42.059 0.244 0.000 1.291 26 L HN 0.251 8.527 8.230 0.076 0.000 0.406 27 S N 2.022 117.746 115.700 0.041 0.000 2.564 27 S HA 0.835 5.437 4.470 -0.089 -0.185 0.274 27 S C 1.304 175.697 174.600 -0.345 0.000 1.124 27 S CA -1.489 56.656 58.200 -0.090 0.000 0.869 27 S CB 3.410 66.590 63.200 -0.033 0.000 1.105 27 S HN 0.977 9.688 8.310 0.086 -0.349 0.472 28 W N 0.653 121.616 121.300 -0.561 0.000 2.961 28 W HA -0.014 3.080 4.660 -2.611 0.000 0.240 28 W C -0.572 175.799 176.519 -0.248 0.000 1.305 28 W CA -1.635 55.149 57.345 -0.935 0.000 1.465 28 W CB -1.801 27.467 29.460 -0.319 0.000 1.135 28 W HN 0.365 8.331 8.180 -0.357 0.000 0.688 29 Y N -1.082 119.355 120.300 0.228 0.000 2.497 29 Y HA -0.060 4.567 4.550 0.128 0.000 0.265 29 Y C -0.525 175.448 175.900 0.122 0.000 1.111 29 Y CA 1.517 59.718 58.100 0.167 0.000 1.288 29 Y CB 1.253 39.810 38.460 0.162 0.000 1.082 29 Y HN -0.416 7.971 8.280 0.366 0.112 0.536 30 D N 0.325 120.883 120.400 0.264 0.000 2.414 30 D HA 0.155 4.924 4.640 0.215 0.000 0.242 30 D C -0.996 175.433 176.300 0.215 0.000 1.129 30 D CA -0.424 53.714 54.000 0.230 0.000 0.885 30 D CB 0.532 41.465 40.800 0.222 0.000 1.198 30 D HN -0.787 7.560 8.370 0.212 0.150 0.437 31 P HA -0.081 4.395 4.420 0.093 0.000 0.223 31 P C -0.605 176.759 177.300 0.108 0.000 1.151 31 P CA 1.492 64.657 63.100 0.109 0.000 0.787 31 P CB 0.339 32.087 31.700 0.080 0.000 0.788 32 D N -4.459 116.020 120.400 0.132 0.000 2.323 32 D HA -0.094 4.578 4.640 0.053 0.000 0.209 32 D C -0.433 175.943 176.300 0.127 0.000 0.973 32 D CA 0.444 54.506 54.000 0.103 0.000 0.874 32 D CB 0.072 40.935 40.800 0.105 0.000 0.930 32 D HN -0.114 8.307 8.370 0.150 0.039 0.521 33 F N 1.505 121.485 119.950 0.050 0.000 2.504 33 F HA -0.051 4.508 4.527 0.053 0.000 0.369 33 F C -1.355 174.460 175.800 0.025 0.000 1.082 33 F CA 0.860 58.891 58.000 0.052 0.000 1.216 33 F CB 0.877 39.936 39.000 0.098 0.000 1.108 33 F HN -0.758 7.553 8.300 0.332 0.188 0.554 34 Q N 8.756 128.172 119.800 -0.639 0.000 2.316 34 Q HA 0.277 4.520 4.340 -0.162 0.000 0.264 34 Q C -2.297 173.396 176.000 -0.512 0.000 0.987 34 Q CA -0.649 54.903 55.803 -0.419 0.000 0.852 34 Q CB 3.474 31.973 28.738 -0.399 0.000 1.287 34 Q HN 0.547 8.316 8.270 -0.836 0.000 0.448 35 A N 2.163 124.991 122.820 0.014 0.000 2.606 35 A HA 0.888 5.627 4.320 0.489 -0.125 0.293 35 A C -2.176 175.555 177.584 0.245 0.000 1.082 35 A CA -0.880 51.298 52.037 0.235 0.000 0.685 35 A CB 3.519 22.625 19.000 0.178 0.000 1.284 35 A HN 0.329 8.533 8.150 0.090 0.000 0.408 36 R N -1.758 118.844 120.500 0.170 0.000 2.707 36 R HA 0.390 4.721 4.340 -0.014 0.000 0.272 36 R C -2.055 174.245 176.300 -0.001 0.000 1.011 36 R CA -1.918 54.165 56.100 -0.028 0.000 0.893 36 R CB 2.897 33.027 30.300 -0.284 0.000 1.233 36 R HN 0.759 9.088 8.270 0.276 0.106 0.464 37 L N 2.294 123.498 121.223 -0.031 0.000 2.276 37 L HA 0.671 5.216 4.340 0.009 -0.200 0.286 37 L C 1.087 177.925 176.870 -0.054 0.000 1.061 37 L CA -1.290 53.532 54.840 -0.029 0.000 0.807 37 L CB 0.579 42.606 42.059 -0.054 0.000 1.177 37 L HN 0.708 8.909 8.230 -0.047 0.000 0.429 38 T N 1.987 116.525 114.554 -0.026 0.000 2.906 38 T HA -0.180 4.127 4.350 -0.072 0.000 0.320 38 T C 1.312 175.994 174.700 -0.031 0.000 1.088 38 T CA 0.562 62.643 62.100 -0.032 0.000 1.120 38 T CB 1.169 70.047 68.868 0.016 0.000 1.000 38 T HN 0.696 8.827 8.240 0.005 0.112 0.550 39 R N 3.229 123.705 120.500 -0.040 0.000 2.136 39 R HA -0.501 3.812 4.340 -0.046 0.000 0.242 39 R C 1.687 177.986 176.300 -0.002 0.000 1.131 39 R CA 3.304 59.386 56.100 -0.032 0.000 0.937 39 R CB -0.248 30.032 30.300 -0.033 0.000 0.863 39 R HN 0.523 8.761 8.270 -0.053 0.000 0.435 40 S N -3.787 111.928 115.700 0.026 0.000 4.159 40 S HA -0.385 4.130 4.470 0.076 0.000 0.538 40 S C 0.175 174.809 174.600 0.056 0.000 1.759 40 S CA 2.468 60.708 58.200 0.067 0.000 4.135 40 S CB -0.785 62.483 63.200 0.113 0.000 0.922 40 S HN -0.230 8.093 8.310 0.022 0.000 0.455 41 N N -0.447 118.286 118.700 0.054 0.000 2.354 41 N HA 0.108 4.867 4.740 0.032 0.000 0.253 41 N C -1.138 174.380 175.510 0.014 0.000 1.096 41 N CA 0.336 53.411 53.050 0.041 0.000 0.820 41 N CB 2.743 41.273 38.487 0.072 0.000 1.610 41 N HN 0.079 8.488 8.380 0.049 0.000 0.501 42 S N -0.453 115.247 115.700 -0.001 0.000 2.541 42 S HA 0.310 4.768 4.470 -0.020 0.000 0.280 42 S C -0.146 174.427 174.600 -0.045 0.000 1.112 42 S CA -1.093 57.093 58.200 -0.024 0.000 0.925 42 S CB 1.074 64.258 63.200 -0.028 0.000 1.067 42 S HN -0.576 7.737 8.310 0.004 0.000 0.479 43 K N 3.478 123.850 120.400 -0.047 0.000 2.525 43 K HA 0.001 4.285 4.320 -0.061 0.000 0.192 43 K C -1.036 175.525 176.600 -0.065 0.000 1.029 43 K CA 1.358 57.610 56.287 -0.058 0.000 1.029 43 K CB -1.266 31.200 32.500 -0.056 0.000 0.814 43 K HN 0.437 8.663 8.250 -0.040 0.000 0.503 44 c N -1.388 117.171 118.600 -0.068 0.000 2.881 44 c HA 0.248 4.774 4.570 -0.073 0.000 0.290 44 c C -1.935 172.088 174.090 -0.111 0.000 1.362 44 c CA -1.088 55.195 56.329 -0.077 0.000 1.757 44 c CB -1.053 41.420 42.510 -0.062 0.000 2.265 44 c HN -0.612 7.517 8.230 -0.061 0.064 0.600 45 Q N 0.339 120.056 119.800 -0.139 0.000 3.025 45 Q HA 0.678 5.081 4.340 -0.302 -0.244 0.216 45 Q C -1.806 174.012 176.000 -0.304 0.000 0.828 45 Q CA -0.728 54.925 55.803 -0.250 0.000 0.806 45 Q CB 1.789 30.406 28.738 -0.200 0.000 1.423 45 Q HN -0.291 7.733 8.270 -0.110 0.179 0.455 46 G N 2.343 110.929 108.800 -0.356 0.000 2.561 46 G HA2 0.472 4.308 3.960 -0.208 0.000 0.310 46 G HA3 0.472 4.559 3.960 -0.086 -0.178 0.310 46 G C -2.904 171.910 174.900 -0.143 0.000 1.292 46 G CA 0.427 45.396 45.100 -0.219 0.000 0.811 46 G HN -0.352 7.733 8.290 -0.342 0.000 0.482 47 Q N -1.009 118.819 119.800 0.047 0.000 2.327 47 Q HA 0.480 5.100 4.340 0.133 -0.200 0.254 47 Q C -0.033 176.031 176.000 0.107 0.000 0.952 47 Q CA -0.463 55.409 55.803 0.115 0.000 0.884 47 Q CB 1.244 30.075 28.738 0.156 0.000 1.224 47 Q HN 0.120 8.437 8.270 0.079 0.000 0.422 48 L N 4.906 126.230 121.223 0.168 0.000 2.385 48 L HA 0.086 4.530 4.340 0.174 0.000 0.281 48 L C -1.883 175.129 176.870 0.238 0.000 1.106 48 L CA 0.305 55.278 54.840 0.220 0.000 0.856 48 L CB 0.684 42.945 42.059 0.337 0.000 1.186 48 L HN 0.730 9.076 8.230 0.193 0.000 0.453 49 E N 7.718 128.047 120.200 0.214 0.000 2.145 49 E HA 0.509 5.163 4.350 0.266 -0.144 0.270 49 E C -1.506 175.337 176.600 0.406 0.000 0.906 49 E CA -1.811 54.750 56.400 0.267 0.000 0.761 49 E CB 2.619 32.419 29.700 0.167 0.000 1.116 49 E HN 0.865 9.328 8.360 0.171 0.000 0.408 50 V N 0.473 120.589 119.914 0.336 0.000 2.815 50 V HA 0.617 4.779 4.120 0.069 0.000 0.314 50 V C -2.328 173.677 176.094 -0.148 0.000 1.064 50 V CA -3.088 59.253 62.300 0.069 0.000 0.952 50 V CB 3.226 34.971 31.823 -0.129 0.000 1.020 50 V HN 1.124 9.389 8.190 0.306 0.109 0.439 51 Y N 3.707 123.491 120.300 -0.860 0.000 2.383 51 Y HA 0.020 4.001 4.550 -1.142 -0.116 0.344 51 Y C -1.698 173.883 175.900 -0.531 0.000 0.986 51 Y CA -0.476 56.972 58.100 -1.087 0.000 1.175 51 Y CB 0.484 38.034 38.460 -1.516 0.000 1.152 51 Y HN -0.243 7.555 8.280 -0.804 0.000 0.511 52 L N 7.057 127.819 121.223 -0.770 0.000 2.421 52 L HA 0.270 4.376 4.340 -0.391 0.000 0.267 52 L C 0.667 177.047 176.870 -0.816 0.000 1.036 52 L CA -2.185 52.321 54.840 -0.557 0.000 0.829 52 L CB 1.949 43.837 42.059 -0.285 0.000 1.437 52 L HN 0.328 8.053 8.230 -0.644 0.119 0.488 53 K N -0.833 119.313 120.400 -0.423 0.000 2.032 53 K HA -0.338 3.786 4.320 -0.326 0.000 0.209 53 K C 1.356 177.792 176.600 -0.272 0.000 1.048 53 K CA 2.744 58.847 56.287 -0.308 0.000 0.927 53 K CB -0.375 32.042 32.500 -0.138 0.000 0.712 53 K HN 0.400 8.482 8.250 -0.280 0.000 0.441 54 D N -2.073 118.217 120.400 -0.184 0.000 2.097 54 D HA -0.128 4.498 4.640 -0.023 0.000 0.195 54 D C 0.088 176.352 176.300 -0.061 0.000 0.989 54 D CA 1.344 55.319 54.000 -0.040 0.000 0.827 54 D CB 0.113 40.977 40.800 0.106 0.000 0.966 54 D HN 0.178 8.437 8.370 -0.186 0.000 0.456 55 G N -3.501 105.197 108.800 -0.169 0.000 2.368 55 G HA2 -0.164 3.552 3.960 -0.407 0.000 0.269 55 G HA3 -0.164 3.768 3.960 -0.047 0.000 0.269 55 G C -2.363 172.412 174.900 -0.208 0.000 1.291 55 G CA -0.799 44.165 45.100 -0.227 0.000 0.903 55 G HN -0.895 7.205 8.290 -0.198 0.071 0.483 56 W N 0.339 121.608 121.300 -0.051 0.000 2.303 56 W HA 0.294 5.202 4.660 0.037 -0.226 0.318 56 W C -0.300 176.060 176.519 -0.264 0.000 1.362 56 W CA 0.917 58.231 57.345 -0.053 0.000 1.234 56 W CB 0.652 30.098 29.460 -0.023 0.000 1.248 56 W HN 0.150 8.437 8.180 0.179 0.000 0.546 57 H N 1.309 120.499 119.070 0.201 0.000 2.806 57 H HA 0.344 5.017 4.556 0.143 -0.031 0.367 57 H C -0.717 174.705 175.328 0.157 0.000 1.136 57 H CA -0.768 55.358 56.048 0.131 0.000 1.178 57 H CB 4.164 33.943 29.762 0.029 0.000 1.718 57 H HN 1.144 9.502 8.280 0.317 0.112 0.540 58 M N 1.633 121.378 119.600 0.242 0.000 2.255 58 M HA 0.216 4.997 4.480 0.220 -0.168 0.336 58 M C -0.658 175.760 176.300 0.198 0.000 1.135 58 M CA 1.048 56.471 55.300 0.204 0.000 1.145 58 M CB 1.265 33.957 32.600 0.154 0.000 1.473 58 M HN 0.442 8.761 8.290 0.220 0.103 0.462 59 V N 0.961 121.008 119.914 0.223 0.000 2.439 59 V HA 0.129 4.331 4.120 0.136 0.000 0.282 59 V C -1.646 174.526 176.094 0.129 0.000 1.039 59 V CA -0.215 62.205 62.300 0.200 0.000 0.913 59 V CB 0.621 32.667 31.823 0.372 0.000 0.983 59 V HN 0.303 8.639 8.190 0.244 0.000 0.460 60 c N 7.516 126.129 118.600 0.023 0.000 2.388 60 c HA 0.634 5.385 4.570 0.040 -0.157 0.362 60 c C 1.818 175.932 174.090 0.039 0.000 1.266 60 c CA -2.072 54.260 56.329 0.006 0.000 2.028 60 c CB 0.828 43.297 42.510 -0.068 0.000 2.440 60 c HN 0.608 8.809 8.230 -0.048 0.000 0.547 61 S N 9.055 124.835 115.700 0.134 0.000 3.033 61 S HA -0.098 4.569 4.470 0.328 0.000 0.258 61 S C -0.808 173.920 174.600 0.214 0.000 1.207 61 S CA 0.622 58.972 58.200 0.250 0.000 1.248 61 S CB -1.656 61.707 63.200 0.271 0.000 0.932 61 S HN 1.047 9.310 8.310 0.126 0.123 0.472 62 Q N 1.359 121.199 119.800 0.066 0.000 2.089 62 Q HA 0.375 4.939 4.340 0.103 -0.163 0.248 62 Q C -0.870 175.048 176.000 -0.135 0.000 0.828 62 Q CA -1.201 54.614 55.803 0.019 0.000 1.102 62 Q CB 1.561 30.293 28.738 -0.010 0.000 1.221 62 Q HN -0.267 7.854 8.270 -0.013 0.141 0.455 63 S N -0.015 115.558 115.700 -0.211 0.000 2.654 63 S HA 0.096 4.138 4.470 -0.714 0.000 0.283 63 S C 0.219 174.616 174.600 -0.338 0.000 1.180 63 S CA -0.473 57.367 58.200 -0.600 0.000 1.021 63 S CB 1.107 63.626 63.200 -1.137 0.000 1.018 63 S HN -0.647 7.565 8.310 -0.055 0.065 0.532 64 W N 2.976 124.074 121.300 -0.337 0.000 4.233 64 W HA -0.286 4.222 4.660 -0.253 0.000 0.328 64 W C -0.254 176.161 176.519 -0.173 0.000 1.212 64 W CA 1.438 58.618 57.345 -0.276 0.000 0.752 64 W CB -2.587 26.661 29.460 -0.353 0.000 2.277 64 W HN 1.114 8.623 8.180 -0.950 0.101 1.465 65 G N -4.261 104.551 108.800 0.020 0.000 2.176 65 G HA2 -0.488 3.512 3.960 0.067 0.000 0.252 65 G HA3 -0.488 3.513 3.960 0.069 0.000 0.252 65 G C -0.479 174.447 174.900 0.044 0.000 1.024 65 G CA 0.395 45.527 45.100 0.055 0.000 0.755 65 G HN 0.208 8.400 8.290 -0.094 0.042 0.507 66 R N -0.592 119.934 120.500 0.042 0.000 2.540 66 R HA 0.311 4.678 4.340 0.046 0.000 0.287 66 R C -1.043 175.357 176.300 0.167 0.000 0.980 66 R CA -2.255 53.881 56.100 0.060 0.000 0.966 66 R CB 1.424 31.666 30.300 -0.097 0.000 1.106 66 R HN -0.293 7.849 8.270 0.035 0.148 0.480 67 S N -0.606 115.228 115.700 0.223 0.000 2.646 67 S HA 0.087 4.668 4.470 0.184 0.000 0.276 67 S C 0.769 175.548 174.600 0.298 0.000 1.222 67 S CA -1.587 56.745 58.200 0.221 0.000 1.014 67 S CB 0.955 64.255 63.200 0.166 0.000 0.991 67 S HN 0.289 8.732 8.310 0.223 0.000 0.533 68 S N 4.915 120.745 115.700 0.217 0.000 3.544 68 S HA 0.079 4.760 4.470 0.214 -0.083 0.227 68 S C -0.892 173.725 174.600 0.030 0.000 1.387 68 S CA 0.218 58.508 58.200 0.149 0.000 1.182 68 S CB -1.705 61.565 63.200 0.117 0.000 1.243 68 S HN 0.468 8.895 8.310 0.195 0.000 0.467 69 K N 0.802 121.250 120.400 0.079 0.000 2.469 69 K HA 0.334 4.618 4.320 -0.060 0.000 0.254 69 K C -1.568 174.990 176.600 -0.069 0.000 0.939 69 K CA -1.585 54.703 56.287 0.002 0.000 0.812 69 K CB 3.195 35.724 32.500 0.048 0.000 1.301 69 K HN -0.058 8.217 8.250 0.212 0.102 0.433 70 Q N 3.324 123.022 119.800 -0.171 0.000 2.244 70 Q HA -0.236 3.686 4.340 -0.697 0.000 0.278 70 Q C 0.143 176.051 176.000 -0.154 0.000 1.093 70 Q CA 0.627 56.226 55.803 -0.341 0.000 0.916 70 Q CB 0.294 28.892 28.738 -0.233 0.000 1.159 70 Q HN 0.175 8.373 8.270 -0.120 0.000 0.384 71 W N 5.533 126.867 121.300 0.058 0.000 2.089 71 W HA 0.171 4.857 4.660 0.043 0.000 0.362 71 W C -0.784 175.760 176.519 0.041 0.000 1.362 71 W CA -2.005 55.371 57.345 0.051 0.000 1.460 71 W CB -0.343 29.154 29.460 0.062 0.000 1.204 71 W HN 0.186 7.695 8.180 -1.118 0.000 0.657 72 E N -1.707 118.686 120.200 0.321 0.000 2.478 72 E HA -0.095 4.323 4.350 0.114 0.000 0.194 72 E C -0.924 175.786 176.600 0.184 0.000 1.045 72 E CA 0.899 57.405 56.400 0.177 0.000 0.868 72 E CB 0.138 29.915 29.700 0.127 0.000 0.885 72 E HN -0.021 8.558 8.360 0.365 0.000 0.505 73 D N -2.194 118.391 120.400 0.308 0.000 2.462 73 D HA 0.298 5.026 4.640 0.146 0.000 0.245 73 D C -1.714 174.764 176.300 0.297 0.000 1.122 73 D CA -2.944 51.194 54.000 0.230 0.000 0.864 73 D CB 1.552 42.447 40.800 0.158 0.000 1.098 73 D HN -0.450 8.173 8.370 0.511 0.054 0.541 74 P HA 0.274 4.817 4.420 0.205 0.000 0.264 74 P C 0.753 178.077 177.300 0.041 0.000 1.259 74 P CA 0.113 63.285 63.100 0.121 0.000 0.841 74 P CB 1.145 32.871 31.700 0.042 0.000 1.232 75 S N 1.972 117.694 115.700 0.036 0.000 2.447 75 S HA -0.153 4.302 4.470 -0.025 0.000 0.233 75 S C 1.921 176.498 174.600 -0.038 0.000 1.006 75 S CA 2.960 61.157 58.200 -0.005 0.000 0.957 75 S CB -0.306 62.902 63.200 0.013 0.000 0.773 75 S HN -0.346 8.055 8.310 0.066 -0.052 0.507 76 Q N 0.596 120.382 119.800 -0.023 0.000 2.439 76 Q HA -0.216 4.133 4.340 0.015 0.000 0.211 76 Q C 0.799 176.572 176.000 -0.378 0.000 0.978 76 Q CA 1.693 57.459 55.803 -0.062 0.000 0.897 76 Q CB -0.743 28.042 28.738 0.078 0.000 0.956 76 Q HN -0.292 8.173 8.270 0.032 -0.175 0.483 77 A N -2.415 120.176 122.820 -0.382 0.000 2.465 77 A HA 0.292 4.056 4.320 -0.927 0.000 0.255 77 A C 0.598 177.987 177.584 -0.325 0.000 1.274 77 A CA -0.391 51.321 52.037 -0.542 0.000 0.920 77 A CB 0.193 18.953 19.000 -0.399 0.000 1.033 77 A HN -0.423 7.528 8.150 -0.205 0.076 0.516 78 S N 0.635 116.193 115.700 -0.236 0.000 2.370 78 S HA -0.429 3.961 4.470 -0.134 0.000 0.226 78 S C 1.376 175.857 174.600 -0.198 0.000 1.033 78 S CA 4.768 62.867 58.200 -0.167 0.000 1.011 78 S CB -0.352 62.781 63.200 -0.111 0.000 0.852 78 S HN -0.191 7.824 8.310 -0.213 0.167 0.457 79 K N 0.896 121.119 120.400 -0.295 0.000 2.147 79 K HA -0.220 3.953 4.320 -0.245 0.000 0.205 79 K C 1.708 178.178 176.600 -0.217 0.000 1.049 79 K CA 2.608 58.705 56.287 -0.317 0.000 0.936 79 K CB -0.401 31.745 32.500 -0.591 0.000 0.722 79 K HN 0.094 8.135 8.250 -0.348 0.000 0.446 80 V N -0.302 119.473 119.914 -0.231 0.000 2.323 80 V HA -0.487 3.615 4.120 -0.029 0.000 0.244 80 V C 1.880 177.929 176.094 -0.074 0.000 1.041 80 V CA 3.824 66.059 62.300 -0.108 0.000 1.025 80 V CB 0.027 31.782 31.823 -0.114 0.000 0.656 80 V HN -0.782 7.075 8.190 -0.333 0.133 0.451 81 c N -1.170 117.369 118.600 -0.102 0.000 2.413 81 c HA -0.302 4.230 4.570 -0.062 0.000 0.277 81 c C 2.472 176.523 174.090 -0.065 0.000 1.265 81 c CA 2.996 59.279 56.329 -0.077 0.000 1.752 81 c CB -2.444 40.016 42.510 -0.082 0.000 1.998 81 c HN -0.043 8.103 8.230 -0.140 0.000 0.489 82 Q N 0.363 120.116 119.800 -0.078 0.000 2.124 82 Q HA -0.284 4.022 4.340 -0.056 0.000 0.202 82 Q C 2.918 178.890 176.000 -0.047 0.000 0.977 82 Q CA 2.678 58.442 55.803 -0.065 0.000 0.850 82 Q CB -0.478 28.211 28.738 -0.082 0.000 0.901 82 Q HN 0.267 8.391 8.270 -0.103 0.085 0.429 83 R N -0.880 119.596 120.500 -0.040 0.000 2.152 83 R HA -0.212 4.120 4.340 -0.014 0.000 0.232 83 R C 1.108 177.399 176.300 -0.014 0.000 1.117 83 R CA 2.257 58.349 56.100 -0.013 0.000 0.981 83 R CB -0.356 29.956 30.300 0.020 0.000 0.870 83 R HN -0.361 7.757 8.270 -0.052 0.121 0.451 84 L N -2.980 118.229 121.223 -0.024 0.000 2.667 84 L HA 0.143 4.465 4.340 -0.029 0.000 0.232 84 L C -0.013 176.836 176.870 -0.035 0.000 1.138 84 L CA -0.608 54.213 54.840 -0.031 0.000 0.921 84 L CB -0.458 41.580 42.059 -0.035 0.000 1.180 84 L HN -0.769 7.301 8.230 -0.030 0.141 0.487 85 N N -2.238 116.442 118.700 -0.034 0.000 2.740 85 N HA -0.474 4.246 4.740 -0.033 0.000 0.248 85 N C -1.194 174.294 175.510 -0.036 0.000 1.062 85 N CA 1.248 54.279 53.050 -0.033 0.000 0.704 85 N CB -2.198 36.272 38.487 -0.029 0.000 0.968 85 N HN -0.359 7.791 8.380 -0.033 0.210 0.547 86 c N -3.826 114.750 118.600 -0.041 0.000 2.547 86 c HA 0.236 4.783 4.570 -0.039 0.000 0.411 86 c C 0.020 174.085 174.090 -0.043 0.000 1.424 86 c CA -0.632 55.672 56.329 -0.043 0.000 1.848 86 c CB 3.172 45.653 42.510 -0.049 0.000 2.062 86 c HN -0.026 8.076 8.230 -0.044 0.102 0.504 87 G N -0.554 108.221 108.800 -0.042 0.000 2.574 87 G HA2 0.010 3.948 3.960 -0.037 0.000 0.248 87 G HA3 0.010 3.949 3.960 -0.034 0.000 0.248 87 G C -1.841 173.032 174.900 -0.045 0.000 1.422 87 G CA -1.493 43.583 45.100 -0.039 0.000 1.051 87 G HN 0.508 8.662 8.290 -0.042 0.111 0.560 88 D N 0.032 120.409 120.400 -0.040 0.000 2.423 88 D HA 0.072 4.683 4.640 -0.048 0.000 0.238 88 D C -1.199 175.074 176.300 -0.046 0.000 1.142 88 D CA 0.317 54.292 54.000 -0.041 0.000 0.884 88 D CB 1.346 42.128 40.800 -0.030 0.000 1.199 88 D HN -0.092 8.258 8.370 -0.033 0.000 0.438 89 P HA 0.137 4.668 4.420 -0.060 -0.147 0.281 89 P C -1.014 176.264 177.300 -0.038 0.000 1.286 89 P CA -0.125 62.944 63.100 -0.052 0.000 0.772 89 P CB 0.456 32.122 31.700 -0.058 0.000 0.862 90 L N 3.335 124.533 121.223 -0.042 0.000 2.095 90 L HA -0.084 4.241 4.340 -0.025 0.000 0.204 90 L C 0.478 177.326 176.870 -0.035 0.000 1.080 90 L CA 1.785 56.605 54.840 -0.034 0.000 0.759 90 L CB 0.553 42.591 42.059 -0.034 0.000 0.914 90 L HN 0.852 8.945 8.230 -0.052 0.106 0.439 91 S N -5.083 110.587 115.700 -0.050 0.000 2.550 91 S HA 0.231 4.663 4.470 -0.064 0.000 0.270 91 S C -2.312 172.240 174.600 -0.079 0.000 1.145 91 S CA -0.436 57.724 58.200 -0.067 0.000 0.852 91 S CB 3.523 66.686 63.200 -0.062 0.000 1.119 91 S HN -0.761 7.514 8.310 -0.058 0.000 0.465 92 L N 3.438 124.584 121.223 -0.129 0.000 2.541 92 L HA 0.738 5.236 4.340 -0.044 -0.185 0.266 92 L C -2.122 174.464 176.870 -0.474 0.000 0.966 92 L CA -0.820 53.958 54.840 -0.104 0.000 0.871 92 L CB 3.168 45.309 42.059 0.136 0.000 1.232 92 L HN 0.700 8.816 8.230 -0.190 0.000 0.408 93 G N 2.710 111.293 108.800 -0.360 0.000 2.364 93 G HA2 0.272 3.517 3.960 -1.192 0.000 0.286 93 G HA3 0.272 3.810 3.960 -0.703 0.000 0.286 93 G C -3.944 170.860 174.900 -0.160 0.000 1.241 93 G CA 0.749 45.474 45.100 -0.624 0.000 0.887 93 G HN 0.333 8.551 8.290 -0.120 0.000 0.484 94 P HA 0.442 5.146 4.420 0.092 -0.228 0.269 94 P C -1.715 175.628 177.300 0.072 0.000 1.252 94 P CA -0.253 62.855 63.100 0.013 0.000 0.780 94 P CB -0.419 31.243 31.700 -0.064 0.000 0.829 95 F N 7.683 127.617 119.950 -0.026 0.000 2.307 95 F HA 0.076 4.578 4.527 -0.041 0.000 0.369 95 F C -1.676 174.122 175.800 -0.003 0.000 1.076 95 F CA -0.767 57.221 58.000 -0.021 0.000 1.149 95 F CB 0.814 39.811 39.000 -0.004 0.000 1.410 95 F HN 0.067 8.407 8.300 0.243 0.106 0.481 96 L N 2.460 123.507 121.223 -0.293 0.000 1.535 96 L HA -0.364 3.841 4.340 -0.225 0.000 0.352 96 L C -1.689 175.148 176.870 -0.055 0.000 1.047 96 L CA 0.078 54.782 54.840 -0.227 0.000 1.223 96 L CB 0.144 42.023 42.059 -0.301 0.000 0.517 96 L HN -0.202 7.853 8.230 -0.292 0.000 0.233 97 K N -0.417 119.973 120.400 -0.017 0.000 2.626 97 K HA 0.199 4.520 4.320 0.000 0.000 0.223 97 K C -0.569 176.067 176.600 0.061 0.000 0.992 97 K CA -0.352 55.952 56.287 0.028 0.000 1.024 97 K CB 0.595 33.155 32.500 0.100 0.000 1.225 97 K HN 0.025 8.254 8.250 -0.035 0.000 0.498 98 T N 6.041 120.621 114.554 0.043 0.000 2.809 98 T HA -0.068 4.339 4.350 0.095 0.000 0.260 98 T C 0.534 175.340 174.700 0.175 0.000 1.039 98 T CA 1.530 63.685 62.100 0.092 0.000 1.141 98 T CB 0.566 69.484 68.868 0.084 0.000 0.869 98 T HN 0.638 8.887 8.240 0.015 0.000 0.437 99 Y N -0.590 119.744 120.300 0.056 0.000 2.709 99 Y HA -0.271 4.300 4.550 0.035 0.000 0.055 99 Y C -1.421 174.505 175.900 0.044 0.000 1.885 99 Y CA 1.133 59.257 58.100 0.040 0.000 1.256 99 Y CB -1.609 36.867 38.460 0.028 0.000 1.910 99 Y HN -0.019 8.233 8.280 -0.047 0.000 0.286 100 T N 7.402 122.096 114.554 0.234 0.000 3.233 100 T HA 0.314 4.760 4.350 0.160 0.000 0.324 100 T C -2.339 172.464 174.700 0.170 0.000 0.992 100 T CA -1.771 60.432 62.100 0.172 0.000 1.414 100 T CB 1.229 70.174 68.868 0.129 0.000 0.935 100 T HN 0.035 8.392 8.240 0.196 0.000 0.544 101 P HA 0.034 4.554 4.420 0.168 0.000 0.238 101 P C -1.654 175.731 177.300 0.142 0.000 1.729 101 P CA 0.512 63.705 63.100 0.155 0.000 1.055 101 P CB -1.260 30.513 31.700 0.122 0.000 1.980 102 Q N -1.514 118.408 119.800 0.203 0.000 1.830 102 Q HA -0.035 4.490 4.340 0.308 0.000 0.149 102 Q C -0.524 175.711 176.000 0.392 0.000 0.679 102 Q CA 1.155 57.119 55.803 0.268 0.000 0.791 102 Q CB 1.141 29.964 28.738 0.143 0.000 1.115 102 Q HN 0.315 8.655 8.270 0.208 0.055 0.327 103 S N 0.520 116.378 115.700 0.263 0.000 2.406 103 S HA 0.085 4.759 4.470 0.340 0.000 0.224 103 S C 0.364 175.122 174.600 0.264 0.000 1.030 103 S CA 1.663 60.016 58.200 0.255 0.000 0.958 103 S CB 1.180 64.452 63.200 0.120 0.000 0.811 103 S HN -0.336 8.090 8.310 0.195 0.000 0.489 104 S N 1.393 117.205 115.700 0.186 0.000 2.523 104 S HA 0.466 5.160 4.470 0.135 -0.143 0.275 104 S C -0.165 174.476 174.600 0.068 0.000 1.281 104 S CA -0.051 58.222 58.200 0.123 0.000 1.050 104 S CB 0.722 63.970 63.200 0.079 0.000 0.937 104 S HN -0.302 8.114 8.310 0.178 0.000 0.492 105 I N -2.751 117.821 120.570 0.003 0.000 2.910 105 I HA 0.829 4.997 4.170 -0.132 -0.077 0.310 105 I C -2.010 173.990 176.117 -0.195 0.000 1.043 105 I CA -2.254 58.973 61.300 -0.122 0.000 1.053 105 I CB 4.315 42.203 38.000 -0.187 0.000 1.242 105 I HN 0.990 9.126 8.210 0.044 0.100 0.452 106 I N -0.104 120.288 120.570 -0.295 0.000 2.478 106 I HA 0.334 4.167 4.170 -0.562 0.000 0.287 106 I C -1.541 174.156 176.117 -0.700 0.000 1.042 106 I CA -1.528 59.467 61.300 -0.509 0.000 1.067 106 I CB 3.505 41.235 38.000 -0.450 0.000 1.233 106 I HN 0.897 8.838 8.210 -0.255 0.116 0.431 107 c N 7.682 125.686 118.600 -0.992 0.000 2.366 107 c HA 0.331 4.572 4.570 -0.549 0.000 0.345 107 c C -1.265 172.232 174.090 -0.988 0.000 1.209 107 c CA -0.420 55.361 56.329 -0.913 0.000 2.050 107 c CB 1.687 43.552 42.510 -1.075 0.000 2.359 107 c HN 0.811 8.318 8.230 -1.205 0.000 0.527 108 Y N 1.232 121.356 120.300 -0.293 0.000 2.409 108 Y HA 0.210 4.660 4.550 -0.167 0.000 0.343 108 Y C 0.369 176.237 175.900 -0.053 0.000 0.973 108 Y CA -0.089 57.917 58.100 -0.156 0.000 1.064 108 Y CB 2.468 40.861 38.460 -0.112 0.000 1.207 108 Y HN 0.409 8.602 8.280 -0.145 0.000 0.452 109 G N 3.804 112.701 108.800 0.163 0.000 2.055 109 G HA2 -0.147 3.855 3.960 0.069 0.000 0.160 109 G HA3 -0.147 3.859 3.960 0.076 0.000 0.160 109 G C -1.279 173.666 174.900 0.075 0.000 1.087 109 G CA -0.478 44.681 45.100 0.099 0.000 1.269 109 G HN 0.030 8.428 8.290 0.180 0.000 0.461 110 Q N 2.767 122.568 119.800 0.002 0.000 2.293 110 Q HA 0.331 4.594 4.340 -0.128 0.000 0.261 110 Q C -0.670 175.057 176.000 -0.455 0.000 0.960 110 Q CA -1.243 54.467 55.803 -0.155 0.000 0.882 110 Q CB 1.542 30.179 28.738 -0.168 0.000 1.275 110 Q HN 0.076 8.348 8.270 0.003 0.000 0.445 111 L N 5.911 126.743 121.223 -0.651 0.000 2.700 111 L HA -0.261 2.645 4.340 -2.390 0.000 0.272 111 L C -0.004 176.022 176.870 -1.407 0.000 1.176 111 L CA 1.675 55.716 54.840 -1.331 0.000 0.961 111 L CB 0.144 41.731 42.059 -0.785 0.000 1.249 111 L HN 0.635 8.627 8.230 -0.398 0.000 0.487 112 G N 4.365 111.807 108.800 -2.264 0.000 2.316 112 G HA2 -0.273 1.528 3.960 -3.600 0.000 0.203 112 G HA3 -0.273 2.856 3.960 -1.385 0.000 0.203 112 G C -1.073 173.064 174.900 -1.273 0.000 0.999 112 G CA -0.245 43.591 45.100 -2.107 0.000 0.649 112 G HN -0.097 6.098 8.290 -3.492 0.000 0.489 113 S N 1.711 116.933 115.700 -0.796 0.000 2.489 113 S HA 0.491 4.975 4.470 -0.238 -0.157 0.277 113 S C -0.598 173.876 174.600 -0.209 0.000 1.230 113 S CA -1.785 56.226 58.200 -0.315 0.000 1.053 113 S CB 0.968 64.072 63.200 -0.160 0.000 0.955 113 S HN -0.191 7.527 8.310 -0.878 0.066 0.488 114 F N 7.952 127.905 119.950 0.005 0.000 2.850 114 F HA 0.495 5.083 4.527 0.101 0.000 0.306 114 F C -0.304 175.520 175.800 0.040 0.000 1.162 114 F CA -1.683 56.365 58.000 0.081 0.000 1.327 114 F CB 0.329 39.436 39.000 0.179 0.000 0.953 114 F HN 1.035 9.320 8.300 0.193 0.132 0.507 115 S N 3.432 119.205 115.700 0.121 0.000 3.455 115 S HA -0.111 4.417 4.470 0.097 0.000 0.288 115 S C -0.649 173.976 174.600 0.041 0.000 1.231 115 S CA 0.859 59.104 58.200 0.076 0.000 1.031 115 S CB -0.839 62.386 63.200 0.041 0.000 1.570 115 S HN -0.640 7.627 8.310 0.068 0.084 0.519 116 N N 0.799 119.521 118.700 0.036 0.000 2.590 116 N HA -0.350 4.373 4.740 -0.029 0.000 0.273 116 N C -0.788 174.704 175.510 -0.030 0.000 1.210 116 N CA 1.006 54.051 53.050 -0.008 0.000 0.676 116 N CB -2.198 36.286 38.487 -0.004 0.000 0.881 116 N HN -0.177 8.213 8.380 0.064 0.028 0.550 117 c N 0.071 118.631 118.600 -0.067 0.000 2.422 117 c HA -0.008 4.492 4.570 -0.116 0.000 0.364 117 c C -0.063 173.933 174.090 -0.156 0.000 1.251 117 c CA -0.656 55.595 56.329 -0.130 0.000 2.441 117 c CB 1.327 43.736 42.510 -0.168 0.000 2.393 117 c HN 0.314 8.510 8.230 -0.057 0.000 0.606 118 S N 0.394 116.013 115.700 -0.134 0.000 2.651 118 S HA 0.335 4.765 4.470 -0.066 0.000 0.291 118 S C -1.315 173.197 174.600 -0.147 0.000 1.141 118 S CA -0.665 57.493 58.200 -0.070 0.000 1.027 118 S CB 2.489 65.748 63.200 0.098 0.000 1.043 118 S HN 0.463 8.676 8.310 -0.161 0.000 0.530 119 H N 1.893 120.945 119.070 -0.028 0.000 2.707 119 H HA 0.009 4.548 4.556 -0.028 0.000 0.359 119 H C 1.469 176.796 175.328 -0.001 0.000 1.113 119 H CA 1.279 57.317 56.048 -0.016 0.000 1.422 119 H CB 0.815 30.579 29.762 0.003 0.000 1.443 119 H HN 0.415 8.806 8.280 0.185 0.000 0.591 120 S N 2.633 118.402 115.700 0.115 0.000 4.120 120 S HA -0.013 4.474 4.470 0.029 0.000 0.215 120 S C 0.068 174.726 174.600 0.096 0.000 1.347 120 S CA 0.495 58.736 58.200 0.067 0.000 0.889 120 S CB -1.028 62.196 63.200 0.040 0.000 1.585 120 S HN 0.317 8.706 8.310 0.132 0.000 0.447 121 R N 5.861 126.417 120.500 0.094 0.000 4.496 121 R HA 0.008 4.392 4.340 0.074 0.000 0.211 121 R C -1.877 174.461 176.300 0.064 0.000 1.738 121 R CA -1.157 54.988 56.100 0.075 0.000 1.528 121 R CB -1.338 29.001 30.300 0.065 0.000 1.414 121 R HN -0.005 8.274 8.270 0.101 0.051 0.812 122 N N 0.645 119.387 118.700 0.069 0.000 2.455 122 N HA 0.099 4.869 4.740 0.051 0.000 0.278 122 N C -1.351 174.206 175.510 0.079 0.000 1.291 122 N CA -0.806 52.280 53.050 0.060 0.000 0.780 122 N CB 2.374 40.889 38.487 0.047 0.000 1.520 122 N HN -0.506 7.853 8.380 0.084 0.071 0.486 123 D N -3.680 116.758 120.400 0.064 0.000 2.395 123 D HA -0.013 4.669 4.640 0.071 0.000 0.226 123 D C -1.059 175.306 176.300 0.108 0.000 1.146 123 D CA 0.309 54.351 54.000 0.071 0.000 0.830 123 D CB 0.065 40.887 40.800 0.036 0.000 0.958 123 D HN 0.273 8.672 8.370 0.050 0.000 0.501 124 M N -5.459 114.187 119.600 0.077 0.000 3.818 124 M HA 0.337 4.838 4.480 0.034 0.000 0.444 124 M C -1.965 174.131 176.300 -0.341 0.000 1.948 124 M CA -0.839 54.425 55.300 -0.060 0.000 0.529 124 M CB -0.662 31.919 32.600 -0.031 0.000 1.861 124 M HN -0.615 7.617 8.290 0.060 0.094 0.502 125 c N 3.598 121.966 118.600 -0.387 0.000 2.319 125 c HA 0.283 4.627 4.570 -0.377 0.000 0.335 125 c C -0.833 172.730 174.090 -0.878 0.000 1.274 125 c CA -0.715 55.296 56.329 -0.529 0.000 1.806 125 c CB 0.180 42.525 42.510 -0.275 0.000 2.329 125 c HN -0.168 8.009 8.230 -0.090 0.000 0.524 126 H N 6.273 125.197 119.070 -0.244 0.000 2.679 126 H HA 0.380 4.748 4.556 -0.314 0.000 0.367 126 H C -0.552 174.720 175.328 -0.095 0.000 1.162 126 H CA -2.429 53.502 56.048 -0.196 0.000 1.181 126 H CB 3.830 33.544 29.762 -0.081 0.000 1.693 126 H HN 0.076 8.213 8.280 -0.240 0.000 0.538 127 S N 2.208 117.955 115.700 0.078 0.000 2.548 127 S HA 0.062 4.584 4.470 0.087 0.000 0.277 127 S C -1.220 173.485 174.600 0.175 0.000 1.315 127 S CA 0.881 59.146 58.200 0.109 0.000 1.050 127 S CB 0.804 64.075 63.200 0.118 0.000 0.918 127 S HN 0.125 8.477 8.310 0.071 0.000 0.497 128 L N 6.476 127.820 121.223 0.203 0.000 2.276 128 L HA 0.255 4.865 4.340 0.237 -0.128 0.286 128 L C -1.591 175.417 176.870 0.231 0.000 1.061 128 L CA -0.831 54.160 54.840 0.252 0.000 0.807 128 L CB 1.884 44.147 42.059 0.339 0.000 1.177 128 L HN -0.053 8.288 8.230 0.186 0.000 0.429 129 G N 5.369 114.286 108.800 0.194 0.000 2.482 129 G HA2 0.778 4.929 3.960 0.026 0.000 0.317 129 G HA3 0.778 4.774 3.960 0.060 0.000 0.317 129 G C -3.391 171.486 174.900 -0.038 0.000 1.241 129 G CA -1.339 43.792 45.100 0.052 0.000 0.967 129 G HN 1.154 9.438 8.290 0.181 0.115 0.482 130 L N 2.689 123.834 121.223 -0.129 0.000 2.381 130 L HA 0.773 5.212 4.340 -0.067 -0.139 0.274 130 L C -2.020 174.729 176.870 -0.201 0.000 0.988 130 L CA -1.138 53.641 54.840 -0.101 0.000 0.824 130 L CB 4.337 46.385 42.059 -0.017 0.000 1.263 130 L HN 0.282 8.404 8.230 -0.180 0.000 0.410 131 T N 10.116 124.567 114.554 -0.172 0.000 2.801 131 T HA 0.424 4.774 4.350 -0.211 -0.127 0.306 131 T C -0.900 173.738 174.700 -0.103 0.000 1.020 131 T CA 0.274 62.274 62.100 -0.167 0.000 0.948 131 T CB 0.203 68.984 68.868 -0.144 0.000 0.962 131 T HN 0.654 8.818 8.240 -0.127 0.000 0.465 132 c N 6.559 125.101 118.600 -0.096 0.000 2.391 132 c HA 0.473 5.145 4.570 -0.066 -0.142 0.339 132 c C -0.073 173.981 174.090 -0.060 0.000 1.205 132 c CA -0.619 55.666 56.329 -0.072 0.000 1.937 132 c CB 1.088 43.556 42.510 -0.070 0.000 2.341 132 c HN 0.950 9.005 8.230 -0.111 0.108 0.516 133 L N 2.732 123.926 121.223 -0.048 0.000 2.482 133 L HA -0.012 4.306 4.340 -0.036 0.000 0.273 133 L C 0.885 177.733 176.870 -0.037 0.000 1.228 133 L CA 0.578 55.395 54.840 -0.038 0.000 0.827 133 L CB 0.795 42.835 42.059 -0.031 0.000 1.099 133 L HN 0.441 8.535 8.230 -0.047 0.107 0.494 134 E N 0.000 120.181 120.200 -0.031 0.000 2.725 134 E HA 0.000 4.331 4.350 -0.032 0.000 0.291 134 E CA 0.000 56.383 56.400 -0.029 0.000 0.976 134 E CB 0.000 29.686 29.700 -0.023 0.000 0.812 134 E HN 0.000 8.343 8.360 -0.028 0.000 0.440