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 2djm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASIPSSASVQ LDSYNYDGST FSGKIYVKNI AYSKKVTVVY ADGSDNWNNN DATA SEQUENCE GNIIAASFSG PISGSNYEYW TFSASVKGIK EFYIKYEVSG KTYYDNNNSA DATA SEQUENCE NYQVST VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 2 S N 1.518 117.211 115.700 -0.012 0.000 2.420 2 S HA 0.286 4.761 4.470 0.009 0.000 0.313 2 S C -0.147 174.430 174.600 -0.039 0.000 1.079 2 S CA -0.481 57.715 58.200 -0.007 0.000 1.104 2 S CB 0.608 63.810 63.200 0.004 0.000 0.969 2 S HN 0.089 8.390 8.310 -0.015 0.000 0.471 3 I N 4.882 125.412 120.570 -0.066 0.000 2.235 3 I HA 0.049 4.110 4.170 -0.182 0.000 0.241 3 I C -1.476 174.570 176.117 -0.118 0.000 1.085 3 I CA -0.910 60.279 61.300 -0.184 0.000 1.378 3 I CB -2.484 35.244 38.000 -0.452 0.000 1.076 3 I HN 0.412 8.604 8.210 -0.030 0.000 0.415 4 P HA -0.067 4.467 4.420 0.191 0.000 0.264 4 P C -1.376 175.947 177.300 0.040 0.000 1.183 4 P CA 0.775 63.944 63.100 0.114 0.000 0.763 4 P CB 0.329 32.116 31.700 0.145 0.000 0.807 5 S N 2.655 118.377 115.700 0.038 0.000 4.428 5 S HA -0.041 4.441 4.470 0.020 0.000 0.199 5 S C 0.925 175.546 174.600 0.035 0.000 1.156 5 S CA 0.316 58.529 58.200 0.021 0.000 1.134 5 S CB 0.555 63.752 63.200 -0.005 0.000 1.531 5 S HN 0.539 8.886 8.310 0.061 0.000 0.551 6 S N 2.293 118.022 115.700 0.047 0.000 2.335 6 S HA -0.053 4.453 4.470 0.059 0.000 0.216 6 S C -0.301 174.340 174.600 0.068 0.000 1.032 6 S CA 1.910 60.149 58.200 0.066 0.000 1.000 6 S CB 0.594 63.852 63.200 0.096 0.000 0.928 6 S HN 0.214 8.550 8.310 0.042 0.000 0.434 7 A N -2.117 120.739 122.820 0.060 0.000 3.136 7 A HA 0.252 4.579 4.320 0.013 0.000 0.299 7 A C -1.238 176.304 177.584 -0.069 0.000 1.197 7 A CA -0.472 51.572 52.037 0.011 0.000 0.640 7 A CB 0.727 19.763 19.000 0.060 0.000 1.440 7 A HN -0.549 7.644 8.150 0.071 0.000 0.614 8 S N -1.051 114.482 115.700 -0.278 0.000 2.442 8 S HA -0.198 4.112 4.470 -0.266 0.000 0.236 8 S C -0.575 173.820 174.600 -0.343 0.000 1.007 8 S CA 3.011 60.973 58.200 -0.396 0.000 0.965 8 S CB 0.431 63.200 63.200 -0.718 0.000 0.773 8 S HN 0.272 8.356 8.310 -0.378 0.000 0.504 9 V N -2.061 117.715 119.914 -0.229 0.000 3.001 9 V HA 0.407 4.592 4.120 -0.069 -0.106 0.314 9 V C -2.868 173.275 176.094 0.082 0.000 1.099 9 V CA -3.060 59.161 62.300 -0.132 0.000 0.989 9 V CB 3.271 34.898 31.823 -0.327 0.000 1.040 9 V HN -0.812 7.243 8.190 -0.159 0.040 0.434 10 Q N 3.484 123.390 119.800 0.176 0.000 2.315 10 Q HA 0.364 5.219 4.340 0.176 -0.409 0.273 10 Q C -2.237 173.888 176.000 0.210 0.000 1.053 10 Q CA -2.040 53.870 55.803 0.177 0.000 0.817 10 Q CB 5.013 33.818 28.738 0.111 0.000 1.326 10 Q HN 0.646 8.947 8.270 0.237 0.111 0.423 11 L N 6.183 127.516 121.223 0.183 0.000 2.410 11 L HA -0.050 4.434 4.340 0.241 0.000 0.273 11 L C -0.865 176.120 176.870 0.192 0.000 1.144 11 L CA 1.061 56.018 54.840 0.196 0.000 0.863 11 L CB 0.441 42.578 42.059 0.129 0.000 1.140 11 L HN 0.116 8.703 8.230 0.177 -0.251 0.463 12 D N 7.857 128.419 120.400 0.269 0.000 2.084 12 D HA -0.033 4.738 4.640 0.217 0.000 0.199 12 D C -0.151 176.244 176.300 0.157 0.000 0.981 12 D CA 1.755 55.914 54.000 0.264 0.000 0.841 12 D CB 1.369 42.423 40.800 0.422 0.000 0.997 12 D HN 0.222 8.778 8.370 0.311 0.000 0.454 13 S N -6.487 109.308 115.700 0.159 0.000 2.688 13 S HA 0.034 4.475 4.470 -0.049 0.000 0.269 13 S C -2.715 171.915 174.600 0.049 0.000 1.060 13 S CA -0.047 58.166 58.200 0.021 0.000 0.844 13 S CB 0.947 64.121 63.200 -0.043 0.000 1.095 13 S HN -0.325 8.116 8.310 0.218 0.000 0.466 14 Y N -4.958 115.254 120.300 -0.146 0.000 2.656 14 Y HA 0.976 5.503 4.550 -0.380 -0.205 0.334 14 Y C -2.653 173.049 175.900 -0.330 0.000 1.179 14 Y CA -1.285 56.588 58.100 -0.378 0.000 1.050 14 Y CB 2.455 40.509 38.460 -0.676 0.000 1.308 14 Y HN 0.029 7.940 8.280 -0.615 0.000 0.456 15 N N -0.651 117.900 118.700 -0.250 0.000 2.380 15 N HA 0.281 4.918 4.740 -0.172 0.000 0.290 15 N C -2.926 172.567 175.510 -0.029 0.000 1.236 15 N CA -1.342 51.615 53.050 -0.154 0.000 0.780 15 N CB 3.619 42.020 38.487 -0.144 0.000 1.438 15 N HN 0.515 8.558 8.380 -0.370 0.115 0.491 16 Y N 0.206 120.437 120.300 -0.115 0.000 2.552 16 Y HA 0.824 5.630 4.550 -0.085 -0.307 0.337 16 Y C -1.832 174.036 175.900 -0.053 0.000 1.094 16 Y CA -0.526 57.532 58.100 -0.069 0.000 1.028 16 Y CB 3.502 41.956 38.460 -0.011 0.000 1.321 16 Y HN 0.123 8.430 8.280 0.045 0.000 0.456 17 D N 4.829 124.933 120.400 -0.492 0.000 2.625 17 D HA 0.000 4.569 4.640 -0.118 0.000 0.203 17 D C -0.693 175.372 176.300 -0.392 0.000 1.230 17 D CA 0.641 54.472 54.000 -0.281 0.000 0.784 17 D CB 1.548 42.262 40.800 -0.144 0.000 1.936 17 D HN 0.174 7.892 8.370 -1.087 0.000 0.522 18 G N 5.529 114.182 108.800 -0.246 0.000 2.677 18 G HA2 -0.369 3.534 3.960 -0.095 0.000 0.321 18 G HA3 -0.369 3.490 3.960 -0.169 0.000 0.321 18 G C -0.723 173.989 174.900 -0.314 0.000 1.181 18 G CA 0.951 45.934 45.100 -0.197 0.000 0.965 18 G HN 0.091 8.306 8.290 -0.125 0.000 0.548 19 S N 4.918 120.428 115.700 -0.317 0.000 2.395 19 S HA 0.333 4.513 4.470 -0.483 0.000 0.207 19 S C -2.009 172.396 174.600 -0.325 0.000 1.454 19 S CA -0.201 57.803 58.200 -0.328 0.000 1.211 19 S CB 1.513 64.649 63.200 -0.106 0.000 1.093 19 S HN -0.042 8.128 8.310 -0.234 0.000 0.472 20 T N 2.858 117.089 114.554 -0.539 0.000 2.993 20 T HA 0.271 4.540 4.350 -0.135 0.000 0.312 20 T C -2.293 172.313 174.700 -0.156 0.000 1.115 20 T CA 0.122 62.060 62.100 -0.270 0.000 1.027 20 T CB 3.014 71.745 68.868 -0.228 0.000 1.116 20 T HN -0.482 7.097 8.240 -1.101 0.000 0.464 21 F N 7.142 126.999 119.950 -0.154 0.000 2.495 21 F HA 0.953 5.674 4.527 -0.006 -0.198 0.327 21 F C -2.269 173.414 175.800 -0.195 0.000 1.103 21 F CA -2.857 55.071 58.000 -0.121 0.000 0.949 21 F CB 4.021 42.900 39.000 -0.201 0.000 1.142 21 F HN 1.008 9.270 8.300 0.092 0.093 0.457 22 S N 5.511 120.903 115.700 -0.514 0.000 2.680 22 S HA 0.515 4.943 4.470 -0.288 -0.131 0.262 22 S C -1.631 172.670 174.600 -0.499 0.000 1.138 22 S CA -0.678 57.297 58.200 -0.375 0.000 1.072 22 S CB 2.005 65.079 63.200 -0.210 0.000 1.097 22 S HN 0.167 7.946 8.310 -0.884 0.000 0.468 23 G N 1.972 110.538 108.800 -0.389 0.000 2.571 23 G HA2 0.768 4.785 3.960 -0.128 0.000 0.304 23 G HA3 0.768 4.779 3.960 0.084 0.000 0.304 23 G C -3.166 171.817 174.900 0.137 0.000 1.314 23 G CA -0.928 44.110 45.100 -0.104 0.000 0.975 23 G HN 1.082 9.108 8.290 -0.441 0.000 0.485 24 K N -0.133 120.369 120.400 0.171 0.000 2.508 24 K HA 0.679 5.213 4.320 0.240 -0.071 0.260 24 K C -2.122 174.613 176.600 0.226 0.000 0.949 24 K CA -1.723 54.657 56.287 0.155 0.000 0.834 24 K CB 4.353 36.823 32.500 -0.049 0.000 1.365 24 K HN 0.998 9.341 8.250 0.156 0.000 0.437 25 I N -2.322 118.396 120.570 0.247 0.000 2.828 25 I HA 0.238 4.680 4.170 0.326 -0.077 0.302 25 I C -2.559 173.855 176.117 0.495 0.000 1.101 25 I CA -0.960 60.530 61.300 0.316 0.000 1.031 25 I CB 5.239 43.341 38.000 0.170 0.000 1.231 25 I HN 0.870 9.064 8.210 0.175 0.121 0.427 26 Y N 6.217 126.720 120.300 0.339 0.000 2.555 26 Y HA 0.398 5.359 4.550 0.685 0.000 0.326 26 Y C -2.395 173.708 175.900 0.338 0.000 0.984 26 Y CA -1.649 56.725 58.100 0.457 0.000 1.298 26 Y CB 1.418 40.088 38.460 0.350 0.000 1.094 26 Y HN 0.252 8.791 8.280 0.431 0.000 0.500 27 V N 3.277 123.406 119.914 0.358 0.000 2.925 27 V HA 0.624 4.831 4.120 -0.028 -0.103 0.311 27 V C -2.849 172.965 176.094 -0.466 0.000 1.104 27 V CA -3.397 58.836 62.300 -0.111 0.000 0.954 27 V CB 4.092 35.535 31.823 -0.633 0.000 1.022 27 V HN 0.150 8.624 8.190 0.473 0.000 0.427 28 K N 4.181 123.928 120.400 -1.089 0.000 2.218 28 K HA 0.057 3.467 4.320 -1.516 0.000 0.276 28 K C -0.880 175.496 176.600 -0.373 0.000 1.022 28 K CA -0.642 54.940 56.287 -1.175 0.000 0.946 28 K CB 1.424 33.291 32.500 -1.056 0.000 1.000 28 K HN 0.422 8.121 8.250 -0.919 0.000 0.468 29 N N 6.505 125.106 118.700 -0.165 0.000 2.415 29 N HA -0.060 4.782 4.740 0.171 0.000 0.250 29 N C -0.605 174.949 175.510 0.073 0.000 1.127 29 N CA -0.374 52.707 53.050 0.052 0.000 0.945 29 N CB -0.934 37.586 38.487 0.054 0.000 1.196 29 N HN 0.352 8.593 8.380 -0.231 0.000 0.499 30 I N 2.071 122.742 120.570 0.168 0.000 2.270 30 I HA -0.037 4.193 4.170 0.099 0.000 0.239 30 I C 0.198 176.385 176.117 0.116 0.000 1.080 30 I CA 1.019 62.406 61.300 0.144 0.000 1.383 30 I CB -0.895 37.228 38.000 0.204 0.000 1.097 30 I HN 0.011 8.396 8.210 0.292 0.000 0.420 31 A N -2.216 120.682 122.820 0.129 0.000 3.458 31 A HA 0.248 4.634 4.320 0.110 0.000 0.205 31 A C -1.674 176.016 177.584 0.177 0.000 1.060 31 A CA -0.234 51.877 52.037 0.122 0.000 0.829 31 A CB 1.207 20.260 19.000 0.088 0.000 1.419 31 A HN -0.755 7.486 8.150 0.153 0.000 0.644 32 Y N -2.095 118.213 120.300 0.014 0.000 2.539 32 Y HA -0.004 4.534 4.550 -0.020 0.000 0.284 32 Y C 0.042 175.947 175.900 0.008 0.000 1.134 32 Y CA 0.783 58.877 58.100 -0.010 0.000 1.251 32 Y CB 1.416 39.855 38.460 -0.035 0.000 1.260 32 Y HN 0.037 8.444 8.280 0.211 0.000 0.528 33 S N 2.064 117.778 115.700 0.023 0.000 3.517 33 S HA 0.040 4.424 4.470 -0.144 0.000 0.284 33 S C -1.211 173.373 174.600 -0.027 0.000 1.260 33 S CA 0.085 58.259 58.200 -0.043 0.000 0.975 33 S CB -1.943 61.271 63.200 0.023 0.000 1.540 33 S HN -0.083 8.309 8.310 0.136 0.000 0.506 34 K N 5.224 125.620 120.400 -0.006 0.000 2.208 34 K HA 0.261 4.570 4.320 -0.018 0.000 0.247 34 K C -0.728 175.953 176.600 0.135 0.000 0.953 34 K CA -1.108 55.231 56.287 0.087 0.000 0.837 34 K CB 2.432 35.123 32.500 0.318 0.000 1.131 34 K HN -0.266 7.907 8.250 -0.080 0.029 0.431 35 K N 0.619 121.060 120.400 0.069 0.000 2.637 35 K HA 0.327 4.753 4.320 0.176 0.000 0.248 35 K C -1.986 174.621 176.600 0.011 0.000 0.971 35 K CA -0.645 55.686 56.287 0.074 0.000 0.858 35 K CB 1.836 34.342 32.500 0.009 0.000 1.170 35 K HN 0.933 9.166 8.250 -0.029 0.000 0.443 36 V N 7.566 127.493 119.914 0.022 0.000 2.406 36 V HA 0.199 4.268 4.120 -0.084 0.000 0.272 36 V C -0.586 175.440 176.094 -0.113 0.000 1.043 36 V CA -0.641 61.594 62.300 -0.109 0.000 0.915 36 V CB 1.063 32.672 31.823 -0.358 0.000 0.988 36 V HN 0.789 9.077 8.190 0.162 0.000 0.466 37 T N 6.531 121.028 114.554 -0.096 0.000 2.815 37 T HA 0.368 4.604 4.350 -0.191 0.000 0.289 37 T C -0.723 173.914 174.700 -0.106 0.000 1.000 37 T CA -2.097 59.928 62.100 -0.125 0.000 0.958 37 T CB 0.764 69.581 68.868 -0.086 0.000 0.944 37 T HN 0.084 8.292 8.240 -0.054 0.000 0.442 38 V N 6.988 126.770 119.914 -0.220 0.000 2.715 38 V HA -0.204 3.903 4.120 -0.021 0.000 0.299 38 V C -1.416 174.556 176.094 -0.202 0.000 1.054 38 V CA 1.133 63.313 62.300 -0.200 0.000 1.077 38 V CB 0.604 32.157 31.823 -0.451 0.000 0.972 38 V HN 0.533 8.519 8.190 -0.339 0.000 0.484 39 V N 3.121 123.005 119.914 -0.050 0.000 2.325 39 V HA 0.828 5.153 4.120 -0.117 -0.275 0.280 39 V C -1.312 174.977 176.094 0.324 0.000 1.016 39 V CA -2.061 60.198 62.300 -0.067 0.000 0.818 39 V CB 0.354 31.970 31.823 -0.347 0.000 1.019 39 V HN -0.071 8.183 8.190 0.107 0.000 0.434 40 Y N 3.928 124.471 120.300 0.406 0.000 2.341 40 Y HA 0.595 5.539 4.550 0.524 -0.079 0.338 40 Y C -2.024 173.929 175.900 0.088 0.000 0.965 40 Y CA -4.012 54.265 58.100 0.294 0.000 1.108 40 Y CB 1.018 39.400 38.460 -0.132 0.000 1.180 40 Y HN -0.449 7.831 8.280 0.000 0.000 0.458 41 A N 4.336 126.976 122.820 -0.300 0.000 2.302 41 A HA 0.166 3.712 4.320 -1.289 0.000 0.285 41 A C -1.391 175.907 177.584 -0.476 0.000 1.105 41 A CA -1.413 49.964 52.037 -1.100 0.000 0.816 41 A CB 1.306 19.180 19.000 -1.876 0.000 1.067 41 A HN 0.990 8.922 8.150 -0.147 0.129 0.489 42 D N -0.392 119.745 120.400 -0.439 0.000 2.393 42 D HA 0.194 4.959 4.640 -0.142 -0.211 0.246 42 D C 1.686 177.871 176.300 -0.193 0.000 1.275 42 D CA 1.492 55.363 54.000 -0.215 0.000 0.979 42 D CB 0.855 41.564 40.800 -0.152 0.000 1.101 42 D HN 0.072 8.061 8.370 -0.635 0.000 0.505 43 G N -2.292 106.437 108.800 -0.118 0.000 3.340 43 G HA2 -0.077 3.818 3.960 -0.108 0.000 0.240 43 G HA3 -0.077 3.845 3.960 -0.064 0.000 0.240 43 G C -0.430 174.418 174.900 -0.086 0.000 1.327 43 G CA 1.003 46.047 45.100 -0.094 0.000 1.170 43 G HN 0.087 8.286 8.290 -0.089 0.038 0.520 44 S N 0.877 116.507 115.700 -0.116 0.000 2.526 44 S HA 0.022 4.452 4.470 -0.068 0.000 0.220 44 S C -0.949 173.586 174.600 -0.107 0.000 1.017 44 S CA -1.023 57.120 58.200 -0.095 0.000 0.930 44 S CB 1.193 64.339 63.200 -0.091 0.000 0.856 44 S HN -0.639 7.421 8.310 -0.159 0.154 0.497 45 D N 2.610 122.920 120.400 -0.150 0.000 4.494 45 D HA -0.432 4.108 4.640 -0.166 0.000 0.243 45 D C -1.541 174.659 176.300 -0.166 0.000 1.082 45 D CA 1.239 55.152 54.000 -0.145 0.000 1.170 45 D CB -1.379 39.371 40.800 -0.083 0.000 0.792 45 D HN -0.396 7.817 8.370 -0.179 0.049 0.376 46 N N 0.860 119.386 118.700 -0.289 0.000 4.817 46 N HA -0.318 4.199 4.740 -0.372 0.000 0.356 46 N C -1.124 174.229 175.510 -0.261 0.000 1.853 46 N CA 0.838 53.735 53.050 -0.255 0.000 2.785 46 N CB -0.013 38.450 38.487 -0.039 0.000 0.443 46 N HN 0.226 8.373 8.380 -0.390 0.000 0.727 47 W N 1.066 122.370 121.300 0.007 0.000 2.368 47 W HA 0.039 4.704 4.660 0.009 0.000 0.316 47 W C 0.865 177.395 176.519 0.019 0.000 1.375 47 W CA 0.461 57.815 57.345 0.015 0.000 1.261 47 W CB 0.167 29.645 29.460 0.029 0.000 1.298 47 W HN 0.215 8.600 8.180 0.342 0.000 0.539 48 N N 5.788 124.591 118.700 0.172 0.000 2.971 48 N HA -0.207 4.595 4.740 0.102 0.000 0.294 48 N C -0.449 175.153 175.510 0.154 0.000 1.210 48 N CA 0.412 53.537 53.050 0.124 0.000 1.157 48 N CB -0.801 37.727 38.487 0.067 0.000 1.450 48 N HN 0.351 8.795 8.380 0.106 0.000 0.527 49 N N -0.636 118.163 118.700 0.165 0.000 2.696 49 N HA -0.401 4.405 4.740 0.110 0.000 0.249 49 N C -1.445 174.136 175.510 0.119 0.000 1.090 49 N CA 0.998 54.119 53.050 0.118 0.000 0.716 49 N CB -0.767 37.764 38.487 0.073 0.000 1.020 49 N HN -0.064 8.381 8.380 0.179 0.043 0.548 50 N N -2.376 116.446 118.700 0.204 0.000 2.531 50 N HA 0.062 4.865 4.740 0.106 0.000 0.290 50 N C -1.378 174.149 175.510 0.027 0.000 1.257 50 N CA -1.015 52.149 53.050 0.189 0.000 0.863 50 N CB 1.671 40.344 38.487 0.311 0.000 1.320 50 N HN -0.429 8.135 8.380 0.324 0.011 0.538 51 G N 0.433 109.223 108.800 -0.017 0.000 3.881 51 G HA2 0.096 3.699 3.960 -0.595 0.000 0.319 51 G HA3 0.096 3.948 3.960 -0.179 0.000 0.319 51 G C -1.179 173.678 174.900 -0.071 0.000 1.472 51 G CA -0.583 44.384 45.100 -0.222 0.000 0.851 51 G HN 0.088 8.420 8.290 0.070 0.000 0.495 52 N N 3.737 122.518 118.700 0.135 0.000 2.421 52 N HA -0.012 4.803 4.740 0.126 0.000 0.260 52 N C -1.643 173.885 175.510 0.031 0.000 1.173 52 N CA 0.202 53.385 53.050 0.222 0.000 0.960 52 N CB -0.445 38.328 38.487 0.476 0.000 1.273 52 N HN 0.038 8.589 8.380 0.286 0.000 0.497 53 I N 3.817 124.340 120.570 -0.077 0.000 2.460 53 I HA 0.977 5.235 4.170 -0.223 -0.222 0.298 53 I C -1.260 174.729 176.117 -0.214 0.000 0.989 53 I CA -2.783 58.414 61.300 -0.171 0.000 1.173 53 I CB 3.264 41.182 38.000 -0.136 0.000 1.338 53 I HN -0.358 7.824 8.210 -0.047 0.000 0.456 54 I N 8.182 128.547 120.570 -0.342 0.000 2.512 54 I HA 0.300 4.342 4.170 -0.213 0.000 0.287 54 I C -1.933 173.927 176.117 -0.428 0.000 1.069 54 I CA -1.280 59.820 61.300 -0.333 0.000 1.056 54 I CB 3.899 41.691 38.000 -0.346 0.000 1.229 54 I HN 0.167 8.024 8.210 -0.408 0.108 0.429 55 A N 7.820 130.444 122.820 -0.327 0.000 2.450 55 A HA 0.390 4.671 4.320 -0.292 -0.137 0.255 55 A C -0.916 176.343 177.584 -0.543 0.000 1.096 55 A CA -0.108 51.735 52.037 -0.324 0.000 0.778 55 A CB 0.433 19.332 19.000 -0.168 0.000 1.031 55 A HN 0.350 8.364 8.150 -0.227 0.000 0.494 56 A N 3.960 126.472 122.820 -0.512 0.000 2.264 56 A HA 0.144 3.853 4.320 -1.020 0.000 0.304 56 A C -1.684 175.871 177.584 -0.048 0.000 1.100 56 A CA -0.845 50.890 52.037 -0.502 0.000 0.839 56 A CB 1.866 20.700 19.000 -0.276 0.000 1.121 56 A HN 0.700 8.533 8.150 -0.342 0.112 0.496 57 S N -1.317 114.430 115.700 0.078 0.000 2.526 57 S HA 0.456 4.929 4.470 0.004 0.000 0.293 57 S C -1.183 173.426 174.600 0.014 0.000 1.092 57 S CA -2.213 55.982 58.200 -0.009 0.000 0.980 57 S CB 2.160 65.268 63.200 -0.154 0.000 1.048 57 S HN -0.310 8.085 8.310 0.142 0.000 0.483 58 F N 3.926 123.817 119.950 -0.099 0.000 2.459 58 F HA 0.100 4.263 4.527 -0.608 0.000 0.346 58 F C -1.195 174.448 175.800 -0.261 0.000 1.128 58 F CA -0.807 56.896 58.000 -0.495 0.000 1.268 58 F CB 0.157 38.596 39.000 -0.934 0.000 1.161 58 F HN 0.581 8.648 8.300 -0.387 0.000 0.583 59 S N 4.046 119.715 115.700 -0.051 0.000 2.566 59 S HA 0.078 4.521 4.470 -0.045 0.000 0.234 59 S C -0.179 174.479 174.600 0.097 0.000 1.075 59 S CA 0.505 58.705 58.200 -0.000 0.000 0.926 59 S CB 2.336 65.519 63.200 -0.028 0.000 0.811 59 S HN 0.856 8.967 8.310 -0.146 0.113 0.518 60 G N 0.903 109.744 108.800 0.068 0.000 2.328 60 G HA2 0.117 4.102 3.960 0.041 0.000 0.295 60 G HA3 0.117 4.122 3.960 0.074 0.000 0.295 60 G C -3.731 171.174 174.900 0.009 0.000 1.413 60 G CA 0.074 45.205 45.100 0.051 0.000 0.817 60 G HN -0.639 7.656 8.290 0.008 0.000 0.546 61 P HA 0.023 4.425 4.420 -0.031 0.000 0.275 61 P C -1.042 176.253 177.300 -0.009 0.000 1.227 61 P CA -0.341 62.749 63.100 -0.018 0.000 0.781 61 P CB 0.645 32.335 31.700 -0.017 0.000 0.906 62 I N 4.150 124.697 120.570 -0.038 0.000 2.406 62 I HA -0.154 3.927 4.170 -0.149 0.000 0.293 62 I C 0.019 176.100 176.117 -0.061 0.000 1.101 62 I CA 0.022 61.252 61.300 -0.117 0.000 1.334 62 I CB -0.660 37.190 38.000 -0.250 0.000 1.421 62 I HN 0.232 8.325 8.210 -0.019 0.105 0.513 63 S N 9.529 125.199 115.700 -0.049 0.000 2.481 63 S HA -0.109 4.354 4.470 -0.012 0.000 0.282 63 S C 1.008 175.594 174.600 -0.023 0.000 1.243 63 S CA 1.855 60.041 58.200 -0.023 0.000 1.078 63 S CB -0.427 62.765 63.200 -0.015 0.000 0.916 63 S HN 0.414 8.690 8.310 -0.056 0.000 0.495 64 G N 5.197 113.992 108.800 -0.008 0.000 2.296 64 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.188 64 G HA3 -0.227 3.728 3.960 -0.009 0.000 0.188 64 G C -1.088 173.816 174.900 0.006 0.000 1.000 64 G CA -0.112 44.986 45.100 -0.003 0.000 0.672 64 G HN 0.313 8.602 8.290 -0.001 0.000 0.483 65 S N -0.402 115.307 115.700 0.015 0.000 2.596 65 S HA 0.203 4.697 4.470 0.040 0.000 0.270 65 S C -1.488 173.168 174.600 0.092 0.000 1.155 65 S CA -0.565 57.662 58.200 0.044 0.000 0.827 65 S CB 2.650 65.865 63.200 0.025 0.000 1.130 65 S HN -0.577 7.680 8.310 0.007 0.058 0.467 66 N N 4.311 123.103 118.700 0.154 0.000 3.303 66 N HA 0.112 4.921 4.740 0.115 0.000 0.304 66 N C -2.059 173.646 175.510 0.325 0.000 1.302 66 N CA -0.190 52.967 53.050 0.179 0.000 1.213 66 N CB -1.490 37.083 38.487 0.144 0.000 1.481 66 N HN 0.445 8.913 8.380 0.147 0.000 0.546 67 Y N -1.305 118.991 120.300 -0.006 0.000 2.638 67 Y HA 0.306 4.877 4.550 0.035 0.000 0.339 67 Y C -1.662 174.217 175.900 -0.036 0.000 1.084 67 Y CA -1.255 56.835 58.100 -0.017 0.000 1.068 67 Y CB 4.667 43.074 38.460 -0.088 0.000 1.294 67 Y HN -0.295 8.037 8.280 0.206 0.072 0.480 68 E N -1.050 119.226 120.200 0.128 0.000 2.355 68 E HA 0.397 4.755 4.350 0.013 0.000 0.261 68 E C -2.485 174.263 176.600 0.246 0.000 0.943 68 E CA -2.357 54.097 56.400 0.090 0.000 0.806 68 E CB 4.711 34.408 29.700 -0.005 0.000 1.286 68 E HN 0.835 9.158 8.360 0.116 0.107 0.424 69 Y N 0.574 120.773 120.300 -0.169 0.000 2.361 69 Y HA 0.496 5.349 4.550 0.273 -0.139 0.328 69 Y C -2.216 173.665 175.900 -0.031 0.000 1.044 69 Y CA -2.399 55.721 58.100 0.034 0.000 1.085 69 Y CB 3.264 41.714 38.460 -0.018 0.000 1.194 69 Y HN -0.357 7.771 8.280 -0.253 0.000 0.438 70 W N 5.581 126.818 121.300 -0.104 0.000 2.736 70 W HA 0.544 5.316 4.660 0.037 -0.089 0.335 70 W C -1.127 175.318 176.519 -0.124 0.000 1.059 70 W CA -1.712 55.614 57.345 -0.032 0.000 1.226 70 W CB 3.094 32.601 29.460 0.079 0.000 1.416 70 W HN 0.861 9.270 8.180 0.382 0.000 0.505 71 T N -2.603 112.057 114.554 0.178 0.000 2.894 71 T HA 0.873 5.467 4.350 0.179 -0.136 0.309 71 T C -1.628 173.285 174.700 0.356 0.000 1.208 71 T CA -1.290 60.908 62.100 0.163 0.000 1.016 71 T CB 3.362 72.227 68.868 -0.004 0.000 1.192 71 T HN 1.075 9.324 8.240 0.188 0.104 0.491 72 F N -1.148 118.855 119.950 0.088 0.000 2.769 72 F HA 0.387 4.944 4.527 0.049 0.000 0.313 72 F C -3.212 172.683 175.800 0.158 0.000 1.146 72 F CA -0.528 57.530 58.000 0.098 0.000 0.934 72 F CB 1.832 40.892 39.000 0.100 0.000 1.283 72 F HN 0.888 9.338 8.300 0.250 0.000 0.443 73 S N 1.601 117.244 115.700 -0.095 0.000 2.537 73 S HA 0.387 4.782 4.470 -0.273 -0.088 0.301 73 S C -1.437 173.131 174.600 -0.053 0.000 1.092 73 S CA -0.841 57.263 58.200 -0.161 0.000 1.048 73 S CB 1.851 65.024 63.200 -0.044 0.000 1.053 73 S HN 0.060 8.444 8.310 0.125 0.000 0.501 74 A N 4.254 127.075 122.820 0.002 0.000 2.449 74 A HA 0.442 4.864 4.320 0.171 0.000 0.302 74 A C -2.207 175.444 177.584 0.111 0.000 1.048 74 A CA -0.992 51.124 52.037 0.131 0.000 0.708 74 A CB 3.353 22.465 19.000 0.186 0.000 1.274 74 A HN 1.042 9.085 8.150 0.022 0.121 0.410 75 S N 1.276 117.033 115.700 0.095 0.000 2.464 75 S HA 0.158 4.642 4.470 0.024 0.000 0.313 75 S C -0.374 174.259 174.600 0.056 0.000 1.078 75 S CA -1.433 56.798 58.200 0.050 0.000 1.096 75 S CB -0.312 62.908 63.200 0.034 0.000 1.032 75 S HN 0.198 8.577 8.310 0.114 0.000 0.498 76 V N 2.933 122.867 119.914 0.034 0.000 2.472 76 V HA 0.320 4.462 4.120 0.036 0.000 0.290 76 V C -0.957 175.155 176.094 0.030 0.000 1.037 76 V CA -1.297 61.011 62.300 0.014 0.000 0.908 76 V CB 2.083 33.840 31.823 -0.109 0.000 0.985 76 V HN -0.464 7.744 8.190 0.030 0.000 0.454 77 K N 3.626 124.045 120.400 0.031 0.000 2.354 77 K HA 0.147 4.480 4.320 0.022 0.000 0.194 77 K C 0.006 176.631 176.600 0.042 0.000 1.038 77 K CA -0.652 55.652 56.287 0.029 0.000 1.052 77 K CB 0.549 33.062 32.500 0.022 0.000 0.861 77 K HN 0.308 8.576 8.250 0.030 0.000 0.535 78 G N -1.663 107.158 108.800 0.034 0.000 2.020 78 G HA2 0.124 4.115 3.960 0.051 0.000 0.304 78 G HA3 0.124 4.083 3.960 -0.001 0.000 0.304 78 G C -3.017 171.852 174.900 -0.052 0.000 1.500 78 G CA 0.119 45.227 45.100 0.013 0.000 1.120 78 G HN -0.664 7.591 8.290 0.020 0.047 0.555 79 I N 2.802 123.316 120.570 -0.093 0.000 2.892 79 I HA 0.814 4.974 4.170 -0.177 -0.096 0.306 79 I C -2.056 173.947 176.117 -0.191 0.000 1.078 79 I CA -2.177 59.011 61.300 -0.186 0.000 1.032 79 I CB 3.297 41.118 38.000 -0.298 0.000 1.229 79 I HN 0.263 8.441 8.210 -0.054 0.000 0.435 80 K N 2.652 122.952 120.400 -0.167 0.000 2.864 80 K HA 0.282 4.527 4.320 -0.125 0.000 0.192 80 K C -1.653 174.920 176.600 -0.045 0.000 1.576 80 K CA -0.055 56.160 56.287 -0.121 0.000 1.283 80 K CB 3.685 36.108 32.500 -0.129 0.000 1.778 80 K HN 0.776 8.920 8.250 -0.177 0.000 0.611 81 E N -2.806 117.355 120.200 -0.066 0.000 2.416 81 E HA 1.070 5.672 4.350 0.078 -0.205 0.273 81 E C -1.246 175.459 176.600 0.175 0.000 0.935 81 E CA -2.084 54.318 56.400 0.003 0.000 0.784 81 E CB 4.488 34.109 29.700 -0.131 0.000 1.301 81 E HN -0.796 7.466 8.360 -0.164 0.000 0.454 82 F N -4.761 115.216 119.950 0.045 0.000 2.978 82 F HA 0.480 5.152 4.527 0.138 -0.062 0.324 82 F C -3.147 172.760 175.800 0.178 0.000 1.157 82 F CA -0.744 57.325 58.000 0.114 0.000 0.879 82 F CB 2.646 41.780 39.000 0.223 0.000 1.364 82 F HN 0.320 8.590 8.300 -0.049 0.000 0.465 83 Y N -6.577 114.076 120.300 0.588 0.000 2.521 83 Y HA 0.371 5.252 4.550 0.551 0.000 0.328 83 Y C -2.646 173.529 175.900 0.459 0.000 1.151 83 Y CA -1.446 56.914 58.100 0.433 0.000 1.054 83 Y CB 1.978 40.517 38.460 0.133 0.000 1.338 83 Y HN 0.407 8.868 8.280 0.301 0.000 0.453 84 I N 0.845 121.808 120.570 0.654 0.000 2.392 84 I HA 0.255 4.651 4.170 0.377 0.000 0.295 84 I C -0.641 175.705 176.117 0.382 0.000 0.985 84 I CA -2.512 59.053 61.300 0.440 0.000 1.221 84 I CB 1.086 39.299 38.000 0.355 0.000 1.366 84 I HN 0.062 8.680 8.210 0.679 0.000 0.467 85 K N 4.876 125.449 120.400 0.289 0.000 2.123 85 K HA 0.326 4.979 4.320 0.392 -0.098 0.259 85 K C -1.370 175.336 176.600 0.178 0.000 0.960 85 K CA -1.615 54.836 56.287 0.274 0.000 0.872 85 K CB 2.537 35.174 32.500 0.229 0.000 1.079 85 K HN 0.511 8.886 8.250 0.208 0.000 0.440 86 Y N 4.439 124.734 120.300 -0.009 0.000 2.491 86 Y HA 0.211 4.682 4.550 -0.132 0.000 0.334 86 Y C -2.265 173.603 175.900 -0.054 0.000 0.969 86 Y CA -2.737 55.333 58.100 -0.050 0.000 1.241 86 Y CB 0.845 39.319 38.460 0.025 0.000 1.105 86 Y HN 0.191 8.487 8.280 0.198 0.103 0.503 87 E N 9.011 129.077 120.200 -0.224 0.000 2.145 87 E HA 0.448 4.603 4.350 -0.325 0.000 0.270 87 E C -2.290 174.102 176.600 -0.347 0.000 0.906 87 E CA -1.568 54.663 56.400 -0.282 0.000 0.761 87 E CB 2.939 32.545 29.700 -0.157 0.000 1.116 87 E HN -0.140 8.159 8.360 -0.101 0.000 0.408 88 V N 6.096 125.778 119.914 -0.386 0.000 2.960 88 V HA 0.243 4.216 4.120 -0.244 0.000 0.315 88 V C -1.195 174.791 176.094 -0.180 0.000 1.087 88 V CA -1.977 60.139 62.300 -0.306 0.000 0.982 88 V CB 3.154 34.744 31.823 -0.389 0.000 1.039 88 V HN 0.824 8.785 8.190 -0.380 0.000 0.437 89 S N 1.386 117.021 115.700 -0.109 0.000 2.942 89 S HA -0.081 4.341 4.470 -0.081 0.000 0.244 89 S C 0.055 174.614 174.600 -0.069 0.000 1.011 89 S CA 0.645 58.801 58.200 -0.073 0.000 1.102 89 S CB -0.652 62.527 63.200 -0.036 0.000 0.812 89 S HN 0.110 8.366 8.310 -0.090 0.000 0.486 90 G N -2.837 105.903 108.800 -0.100 0.000 2.509 90 G HA2 -0.046 3.871 3.960 -0.072 0.000 0.175 90 G HA3 -0.046 3.878 3.960 -0.059 0.000 0.175 90 G C -1.714 173.107 174.900 -0.131 0.000 1.539 90 G CA 0.577 45.626 45.100 -0.086 0.000 0.665 90 G HN -0.790 7.242 8.290 -0.138 0.176 1.105 91 K N -0.861 119.421 120.400 -0.196 0.000 2.466 91 K HA 0.569 4.710 4.320 -0.299 0.000 0.277 91 K C -2.176 174.162 176.600 -0.436 0.000 1.039 91 K CA -1.440 54.656 56.287 -0.318 0.000 0.904 91 K CB 2.973 35.279 32.500 -0.322 0.000 1.506 91 K HN -0.403 7.637 8.250 -0.200 0.089 0.441 92 T N 0.150 114.316 114.554 -0.646 0.000 2.956 92 T HA 1.027 5.332 4.350 -0.481 -0.244 0.312 92 T C -1.027 173.159 174.700 -0.857 0.000 1.151 92 T CA -0.868 60.869 62.100 -0.605 0.000 1.024 92 T CB 2.641 71.232 68.868 -0.461 0.000 1.140 92 T HN 0.063 7.838 8.240 -0.775 0.000 0.473 93 Y N 1.239 121.347 120.300 -0.320 0.000 2.889 93 Y HA 0.227 4.563 4.550 -0.356 0.000 0.317 93 Y C -1.671 173.993 175.900 -0.392 0.000 1.414 93 Y CA -1.387 56.550 58.100 -0.273 0.000 1.091 93 Y CB 3.722 42.203 38.460 0.035 0.000 1.358 93 Y HN 0.550 8.628 8.280 -0.159 0.107 0.487 94 Y N -2.982 117.467 120.300 0.248 0.000 2.479 94 Y HA 0.294 5.046 4.550 0.142 -0.116 0.338 94 Y C -1.349 174.639 175.900 0.147 0.000 1.055 94 Y CA -0.873 57.307 58.100 0.133 0.000 1.023 94 Y CB 3.399 41.857 38.460 -0.003 0.000 1.287 94 Y HN 0.106 8.574 8.280 0.314 0.000 0.447 95 D N 3.529 124.146 120.400 0.361 0.000 2.460 95 D HA 0.171 4.970 4.640 0.264 0.000 0.232 95 D C -1.775 174.778 176.300 0.422 0.000 1.079 95 D CA -0.610 53.589 54.000 0.332 0.000 0.864 95 D CB 1.944 42.928 40.800 0.308 0.000 1.048 95 D HN 0.550 9.160 8.370 0.399 0.000 0.523 96 N N 7.559 126.382 118.700 0.206 0.000 2.732 96 N HA 0.155 4.797 4.740 -0.163 0.000 0.247 96 N C -0.710 174.582 175.510 -0.364 0.000 1.305 96 N CA -0.742 52.244 53.050 -0.106 0.000 0.762 96 N CB 0.932 39.342 38.487 -0.127 0.000 1.361 96 N HN 0.133 8.607 8.380 0.158 0.000 0.545 97 N N 3.902 122.166 118.700 -0.727 0.000 3.269 97 N HA -0.503 4.077 4.740 -0.266 0.000 0.189 97 N C -0.871 174.540 175.510 -0.164 0.000 0.169 97 N CA 3.039 55.798 53.050 -0.484 0.000 2.637 97 N CB -1.564 36.544 38.487 -0.631 0.000 1.152 97 N HN 0.534 8.326 8.380 -0.981 0.000 0.392 98 N N 0.609 119.215 118.700 -0.157 0.000 2.228 98 N HA 0.059 4.773 4.740 -0.045 0.000 0.299 98 N C -1.194 174.270 175.510 -0.077 0.000 0.829 98 N CA 0.489 53.492 53.050 -0.079 0.000 0.772 98 N CB 1.744 40.193 38.487 -0.062 0.000 2.041 98 N HN 0.298 8.503 8.380 -0.216 0.046 1.019 99 S N -3.554 112.082 115.700 -0.107 0.000 2.833 99 S HA 0.079 4.475 4.470 -0.122 0.000 0.214 99 S C -1.268 173.263 174.600 -0.114 0.000 0.767 99 S CA 0.354 58.491 58.200 -0.106 0.000 1.230 99 S CB 1.411 64.570 63.200 -0.067 0.000 1.344 99 S HN -0.272 8.110 8.310 -0.126 -0.148 0.541 100 A N 1.845 124.593 122.820 -0.120 0.000 1.857 100 A HA 0.224 4.522 4.320 -0.035 0.000 0.192 100 A C -2.160 175.436 177.584 0.021 0.000 2.203 100 A CA 0.548 52.551 52.037 -0.057 0.000 1.377 100 A CB 1.540 20.509 19.000 -0.051 0.000 0.976 100 A HN 0.304 8.771 8.150 -0.160 -0.413 0.594 101 N N -3.036 115.627 118.700 -0.061 0.000 2.815 101 N HA 0.137 5.196 4.740 0.129 -0.241 0.253 101 N C -1.705 173.650 175.510 -0.258 0.000 1.202 101 N CA 0.282 53.315 53.050 -0.030 0.000 0.925 101 N CB 3.702 42.223 38.487 0.057 0.000 1.622 101 N HN -0.734 7.624 8.380 -0.151 -0.069 0.497 102 Y N 1.011 121.132 120.300 -0.299 0.000 2.365 102 Y HA -0.036 4.384 4.550 -0.217 0.000 0.340 102 Y C -0.241 175.512 175.900 -0.245 0.000 1.016 102 Y CA 0.056 57.896 58.100 -0.432 0.000 1.196 102 Y CB 0.787 38.578 38.460 -1.116 0.000 1.167 102 Y HN 1.095 9.071 8.280 -0.316 0.114 0.509 103 Q N 2.971 122.819 119.800 0.080 0.000 2.293 103 Q HA 0.003 4.658 4.340 0.068 -0.274 0.263 103 Q C -0.076 176.048 176.000 0.207 0.000 1.002 103 Q CA -0.120 55.743 55.803 0.100 0.000 0.910 103 Q CB -0.115 28.660 28.738 0.062 0.000 1.185 103 Q HN 0.508 8.828 8.270 0.084 0.000 0.401 104 V N 6.459 126.498 119.914 0.209 0.000 2.555 104 V HA -0.105 4.299 4.120 0.473 0.000 0.286 104 V C 0.589 176.736 176.094 0.087 0.000 1.044 104 V CA -0.216 62.224 62.300 0.232 0.000 1.026 104 V CB 0.722 32.575 31.823 0.051 0.000 0.981 104 V HN 0.705 8.876 8.190 0.143 0.105 0.480 105 S N 10.381 126.152 115.700 0.119 0.000 3.829 105 S HA -0.039 4.453 4.470 0.036 0.000 0.250 105 S C -1.161 173.420 174.600 -0.031 0.000 1.263 105 S CA 0.821 59.045 58.200 0.040 0.000 0.955 105 S CB -1.450 61.775 63.200 0.042 0.000 1.611 105 S HN 0.764 9.221 8.310 0.244 0.000 0.483 106 T N 0.000 114.506 114.554 -0.080 0.000 3.816 106 T HA 0.000 4.317 4.350 -0.055 0.000 0.228 106 T CA 0.000 62.041 62.100 -0.099 0.000 1.349 106 T CB 0.000 68.727 68.868 -0.235 0.000 0.612 106 T HN 0.000 8.160 8.240 -0.062 0.042 0.658