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 2rql_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQLNITGNNV EITEALREFV TAKFAKLEQY FDRINQVYVV LKVEKVTHTS DATA SEQUENCE DATLHVNGGE IHASAEGQDM YAAIDGLIDK LARQLTKHKD KLKQH 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 M HA 0.000 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 Q N 2.434 122.212 119.800 -0.037 0.000 2.330 2 Q HA 0.505 4.817 4.340 -0.046 0.000 0.269 2 Q C -2.276 173.678 176.000 -0.077 0.000 1.022 2 Q CA -0.952 54.821 55.803 -0.051 0.000 0.796 2 Q CB 3.494 32.204 28.738 -0.046 0.000 1.271 2 Q HN 0.564 8.721 8.270 -0.037 0.091 0.450 3 L N 0.814 121.978 121.223 -0.099 0.000 2.354 3 L HA 0.807 5.173 4.340 -0.137 -0.108 0.269 3 L C -1.381 175.427 176.870 -0.104 0.000 1.005 3 L CA -1.364 53.386 54.840 -0.151 0.000 0.819 3 L CB 2.706 44.587 42.059 -0.296 0.000 1.311 3 L HN 0.218 8.399 8.230 -0.083 0.000 0.423 4 N N 0.979 119.631 118.700 -0.080 0.000 2.416 4 N HA 0.325 5.041 4.740 -0.039 0.000 0.276 4 N C -2.292 173.213 175.510 -0.009 0.000 1.261 4 N CA -0.618 52.411 53.050 -0.035 0.000 0.790 4 N CB 4.856 43.333 38.487 -0.017 0.000 1.554 4 N HN 0.578 8.910 8.380 -0.080 0.000 0.481 5 I N -3.370 117.205 120.570 0.009 0.000 2.828 5 I HA 0.813 5.152 4.170 0.053 -0.137 0.302 5 I C -0.942 175.199 176.117 0.040 0.000 1.101 5 I CA -1.811 59.510 61.300 0.036 0.000 1.031 5 I CB 3.526 41.550 38.000 0.040 0.000 1.231 5 I HN 0.163 8.375 8.210 0.003 0.000 0.427 6 T N 3.599 118.185 114.554 0.053 0.000 2.949 6 T HA 0.379 4.747 4.350 0.030 0.000 0.300 6 T C -1.020 173.705 174.700 0.042 0.000 0.988 6 T CA -0.760 61.364 62.100 0.041 0.000 0.993 6 T CB 2.288 71.180 68.868 0.041 0.000 0.984 6 T HN 0.760 9.041 8.240 0.068 0.000 0.442 7 G N 2.874 111.691 108.800 0.030 0.000 2.335 7 G HA2 0.261 4.238 3.960 0.029 0.000 0.314 7 G HA3 0.261 4.232 3.960 0.019 0.000 0.314 7 G C -1.561 173.346 174.900 0.012 0.000 1.129 7 G CA -1.154 43.960 45.100 0.023 0.000 0.912 7 G HN 0.108 8.413 8.290 0.025 0.000 0.443 8 N N 5.792 124.497 118.700 0.008 0.000 2.437 8 N HA -0.014 4.726 4.740 0.001 0.000 0.259 8 N C -0.367 175.133 175.510 -0.016 0.000 0.983 8 N CA -2.107 50.943 53.050 -0.000 0.000 0.937 8 N CB 0.327 38.817 38.487 0.006 0.000 1.122 8 N HN -0.421 7.967 8.380 0.013 0.000 0.499 9 N N 1.428 120.117 118.700 -0.018 0.000 2.776 9 N HA -0.400 4.326 4.740 -0.023 0.000 0.249 9 N C -2.088 173.400 175.510 -0.038 0.000 1.111 9 N CA 1.147 54.180 53.050 -0.029 0.000 0.711 9 N CB -0.527 37.937 38.487 -0.039 0.000 1.065 9 N HN 0.627 9.000 8.380 -0.011 0.000 0.556 10 V N -2.396 117.502 119.914 -0.026 0.000 2.891 10 V HA 0.212 4.312 4.120 -0.035 0.000 0.304 10 V C -1.751 174.335 176.094 -0.013 0.000 1.171 10 V CA -1.872 60.412 62.300 -0.028 0.000 0.943 10 V CB 3.611 35.414 31.823 -0.034 0.000 1.037 10 V HN -0.470 7.695 8.190 -0.017 0.015 0.427 11 E N 7.672 127.865 120.200 -0.011 0.000 2.217 11 E HA -0.017 4.333 4.350 0.001 0.000 0.279 11 E C -0.984 175.619 176.600 0.006 0.000 1.068 11 E CA -0.619 55.781 56.400 -0.001 0.000 0.882 11 E CB -0.149 29.551 29.700 0.001 0.000 1.039 11 E HN 0.197 8.547 8.360 -0.016 0.000 0.418 12 I N 6.696 127.274 120.570 0.013 0.000 2.311 12 I HA -0.027 4.159 4.170 0.027 0.000 0.297 12 I C -0.260 175.875 176.117 0.030 0.000 1.131 12 I CA -0.968 60.346 61.300 0.024 0.000 1.289 12 I CB -2.153 35.862 38.000 0.026 0.000 1.446 12 I HN 0.404 8.621 8.210 0.011 0.000 0.524 13 T N 4.202 118.778 114.554 0.037 0.000 2.882 13 T HA 0.219 4.590 4.350 0.035 0.000 0.287 13 T C 0.760 175.495 174.700 0.057 0.000 0.992 13 T CA -1.391 60.735 62.100 0.043 0.000 1.076 13 T CB 1.947 70.841 68.868 0.044 0.000 0.961 13 T HN -0.413 7.849 8.240 0.036 0.000 0.490 14 E N 4.941 125.171 120.200 0.051 0.000 2.197 14 E HA -0.586 3.796 4.350 0.054 0.000 0.205 14 E C 1.740 178.387 176.600 0.079 0.000 1.029 14 E CA 3.977 60.411 56.400 0.056 0.000 0.828 14 E CB -0.285 29.441 29.700 0.044 0.000 0.737 14 E HN 0.798 9.182 8.360 0.041 0.000 0.464 15 A N -2.634 120.237 122.820 0.085 0.000 1.873 15 A HA -0.163 4.223 4.320 0.110 0.000 0.215 15 A C 1.898 179.583 177.584 0.168 0.000 1.186 15 A CA 2.562 54.667 52.037 0.112 0.000 0.616 15 A CB -0.880 18.176 19.000 0.094 0.000 0.823 15 A HN 0.053 8.221 8.150 0.071 0.025 0.442 16 L N -0.668 120.647 121.223 0.153 0.000 1.943 16 L HA -0.418 4.072 4.340 0.250 0.000 0.215 16 L C 1.569 178.568 176.870 0.215 0.000 1.074 16 L CA 3.387 58.338 54.840 0.185 0.000 0.759 16 L CB -0.221 41.895 42.059 0.095 0.000 0.888 16 L HN -0.342 7.878 8.230 0.114 0.078 0.433 17 R N -3.095 117.491 120.500 0.142 0.000 2.133 17 R HA -0.507 3.909 4.340 0.127 0.000 0.247 17 R C 2.011 178.396 176.300 0.142 0.000 1.151 17 R CA 3.111 59.285 56.100 0.124 0.000 0.971 17 R CB -1.212 29.135 30.300 0.078 0.000 0.866 17 R HN -0.409 7.926 8.270 0.109 0.000 0.447 18 E N -0.212 120.078 120.200 0.150 0.000 2.051 18 E HA -0.304 4.108 4.350 0.103 0.000 0.192 18 E C 1.958 178.672 176.600 0.190 0.000 0.991 18 E CA 2.472 58.958 56.400 0.143 0.000 0.799 18 E CB -0.662 29.117 29.700 0.131 0.000 0.748 18 E HN -0.575 7.856 8.360 0.144 0.015 0.449 19 F N 0.042 120.055 119.950 0.105 0.000 2.091 19 F HA -0.386 4.199 4.527 0.095 0.000 0.299 19 F C 1.727 177.608 175.800 0.135 0.000 1.103 19 F CA 3.515 61.588 58.000 0.121 0.000 1.228 19 F CB 0.003 39.109 39.000 0.177 0.000 0.984 19 F HN -0.315 8.131 8.300 0.387 0.086 0.477 20 V N -1.854 118.167 119.914 0.178 0.000 2.261 20 V HA -0.569 3.582 4.120 0.052 0.000 0.246 20 V C 1.949 178.133 176.094 0.150 0.000 1.047 20 V CA 4.709 67.087 62.300 0.130 0.000 1.015 20 V CB -0.437 31.506 31.823 0.200 0.000 0.642 20 V HN -0.514 7.860 8.190 0.307 0.000 0.446 21 T N 1.610 116.239 114.554 0.124 0.000 2.833 21 T HA -0.451 3.992 4.350 0.154 0.000 0.269 21 T C 1.793 176.546 174.700 0.088 0.000 1.054 21 T CA 4.791 66.958 62.100 0.112 0.000 1.135 21 T CB -0.372 68.530 68.868 0.057 0.000 0.869 21 T HN -0.292 8.018 8.240 0.117 0.000 0.466 22 A N 2.236 125.069 122.820 0.020 0.000 1.883 22 A HA -0.377 3.943 4.320 0.000 0.000 0.217 22 A C 1.815 179.355 177.584 -0.074 0.000 1.186 22 A CA 3.473 55.491 52.037 -0.031 0.000 0.624 22 A CB -0.836 18.131 19.000 -0.055 0.000 0.822 22 A HN 0.623 8.569 8.150 0.025 0.219 0.444 23 K N -1.502 118.809 120.400 -0.147 0.000 2.001 23 K HA -0.303 3.910 4.320 -0.177 0.000 0.208 23 K C 2.604 179.151 176.600 -0.089 0.000 1.048 23 K CA 2.759 58.943 56.287 -0.172 0.000 0.932 23 K CB -0.265 32.073 32.500 -0.270 0.000 0.715 23 K HN -0.742 7.389 8.250 -0.199 0.000 0.437 24 F N -0.873 119.040 119.950 -0.061 0.000 2.120 24 F HA -0.446 4.094 4.527 0.021 0.000 0.300 24 F C 1.916 177.687 175.800 -0.048 0.000 1.095 24 F CA 3.612 61.601 58.000 -0.018 0.000 1.249 24 F CB -0.386 38.611 39.000 -0.004 0.000 0.995 24 F HN -0.618 7.811 8.300 0.216 0.000 0.480 25 A N -1.696 121.200 122.820 0.125 0.000 1.859 25 A HA -0.398 3.945 4.320 0.040 0.000 0.217 25 A C 2.369 179.906 177.584 -0.079 0.000 1.198 25 A CA 3.176 55.227 52.037 0.023 0.000 0.629 25 A CB -0.913 18.092 19.000 0.009 0.000 0.830 25 A HN 0.414 8.647 8.150 0.144 0.003 0.446 26 K N -2.347 117.989 120.400 -0.107 0.000 2.218 26 K HA -0.246 3.968 4.320 -0.176 0.000 0.205 26 K C 1.325 177.659 176.600 -0.443 0.000 1.046 26 K CA 2.310 58.484 56.287 -0.189 0.000 0.933 26 K CB -0.271 32.161 32.500 -0.113 0.000 0.728 26 K HN -0.509 7.700 8.250 -0.069 0.000 0.454 27 L N -3.089 117.912 121.223 -0.371 0.000 2.270 27 L HA -0.075 3.412 4.340 -1.423 0.000 0.210 27 L C 0.984 177.522 176.870 -0.552 0.000 1.104 27 L CA 2.060 56.538 54.840 -0.603 0.000 0.804 27 L CB 0.205 42.277 42.059 0.021 0.000 0.937 27 L HN -0.731 7.238 8.230 -0.175 0.156 0.450 28 E N -1.997 118.070 120.200 -0.222 0.000 2.401 28 E HA -0.309 4.221 4.350 0.028 -0.164 0.199 28 E C 1.145 177.632 176.600 -0.189 0.000 1.023 28 E CA 2.216 58.560 56.400 -0.093 0.000 0.859 28 E CB -0.406 29.284 29.700 -0.016 0.000 0.780 28 E HN -0.392 7.727 8.360 -0.148 0.152 0.523 29 Q N -1.111 118.447 119.800 -0.404 0.000 2.020 29 Q HA -0.225 4.015 4.340 -0.167 0.000 0.198 29 Q C 1.327 177.181 176.000 -0.244 0.000 0.974 29 Q CA 2.436 58.051 55.803 -0.314 0.000 0.829 29 Q CB 0.331 28.868 28.738 -0.334 0.000 0.894 29 Q HN -0.494 7.360 8.270 -0.579 0.068 0.433 30 Y N -7.649 112.556 120.300 -0.159 0.000 2.436 30 Y HA 0.013 4.509 4.550 -0.090 0.000 0.288 30 Y C 0.127 176.001 175.900 -0.043 0.000 1.112 30 Y CA -1.609 56.382 58.100 -0.181 0.000 1.220 30 Y CB 0.198 38.441 38.460 -0.361 0.000 1.073 30 Y HN -0.970 6.419 8.280 -1.485 0.000 0.552 31 F N 0.291 120.317 119.950 0.127 0.000 2.404 31 F HA 0.088 4.709 4.527 0.157 0.000 0.358 31 F C -1.120 174.718 175.800 0.063 0.000 1.120 31 F CA -1.538 56.543 58.000 0.135 0.000 1.144 31 F CB -0.568 38.525 39.000 0.156 0.000 1.133 31 F HN 0.399 8.385 8.300 -0.358 0.100 0.495 32 D N 1.978 122.545 120.400 0.277 0.000 2.398 32 D HA 0.134 4.859 4.640 0.141 0.000 0.210 32 D C -0.547 175.847 176.300 0.156 0.000 1.094 32 D CA 0.581 54.682 54.000 0.169 0.000 0.839 32 D CB 0.916 41.792 40.800 0.127 0.000 0.963 32 D HN 0.331 8.885 8.370 0.307 0.000 0.506 33 R N -0.642 119.970 120.500 0.186 0.000 4.048 33 R HA 0.143 4.559 4.340 0.126 0.000 0.290 33 R C -1.570 174.816 176.300 0.142 0.000 1.519 33 R CA -1.112 55.083 56.100 0.158 0.000 1.446 33 R CB -2.044 28.391 30.300 0.225 0.000 1.455 33 R HN 0.124 8.472 8.270 0.229 0.060 0.706 34 I N 0.357 121.009 120.570 0.137 0.000 2.531 34 I HA 0.228 4.611 4.170 0.140 -0.129 0.283 34 I C -0.732 175.436 176.117 0.086 0.000 1.083 34 I CA -0.497 60.884 61.300 0.135 0.000 1.071 34 I CB 1.925 40.039 38.000 0.190 0.000 1.210 34 I HN -0.713 7.506 8.210 0.127 0.067 0.450 35 N N 7.027 125.770 118.700 0.071 0.000 2.646 35 N HA 0.050 4.803 4.740 0.022 0.000 0.214 35 N C -0.852 174.646 175.510 -0.021 0.000 1.042 35 N CA 1.070 54.135 53.050 0.026 0.000 0.925 35 N CB 1.730 40.234 38.487 0.028 0.000 1.383 35 N HN -0.019 8.422 8.380 0.101 0.000 0.439 36 Q N 1.709 121.483 119.800 -0.043 0.000 2.309 36 Q HA 0.827 5.404 4.340 -0.081 -0.286 0.270 36 Q C -2.150 173.842 176.000 -0.013 0.000 1.023 36 Q CA -1.265 54.475 55.803 -0.105 0.000 0.758 36 Q CB 1.961 30.523 28.738 -0.294 0.000 1.247 36 Q HN -0.341 7.936 8.270 0.012 0.000 0.455 37 V N 5.947 125.841 119.914 -0.033 0.000 2.588 37 V HA 0.746 5.006 4.120 -0.118 -0.210 0.304 37 V C -1.473 174.607 176.094 -0.024 0.000 1.042 37 V CA -1.895 60.336 62.300 -0.116 0.000 0.877 37 V CB 3.058 34.646 31.823 -0.391 0.000 0.996 37 V HN -0.238 7.906 8.190 -0.076 0.000 0.425 38 Y N 3.245 123.513 120.300 -0.053 0.000 2.361 38 Y HA 1.041 5.817 4.550 -0.071 -0.269 0.337 38 Y C -1.445 174.475 175.900 0.032 0.000 0.965 38 Y CA -3.538 54.542 58.100 -0.034 0.000 1.091 38 Y CB 1.965 40.412 38.460 -0.023 0.000 1.182 38 Y HN -0.082 7.767 8.280 -0.718 0.000 0.450 39 V N 2.154 122.130 119.914 0.104 0.000 2.680 39 V HA 0.822 5.192 4.120 0.116 -0.180 0.309 39 V C -1.179 174.988 176.094 0.121 0.000 1.052 39 V CA -2.407 59.961 62.300 0.114 0.000 0.908 39 V CB 3.578 35.480 31.823 0.131 0.000 1.001 39 V HN -0.093 8.152 8.190 0.092 0.000 0.431 40 V N 3.505 123.492 119.914 0.122 0.000 2.733 40 V HA 0.753 5.139 4.120 0.086 -0.214 0.306 40 V C -1.609 174.536 176.094 0.085 0.000 1.084 40 V CA -1.824 60.536 62.300 0.099 0.000 0.905 40 V CB 3.583 35.468 31.823 0.103 0.000 1.010 40 V HN 0.606 9.059 8.190 0.128 -0.187 0.424 41 L N 0.932 122.194 121.223 0.065 0.000 2.409 41 L HA 0.981 5.566 4.340 0.061 -0.209 0.272 41 L C -1.730 175.154 176.870 0.022 0.000 0.980 41 L CA -2.228 52.644 54.840 0.054 0.000 0.826 41 L CB 1.271 43.367 42.059 0.062 0.000 1.268 41 L HN -0.083 8.182 8.230 0.059 0.000 0.407 42 K N 3.443 123.849 120.400 0.009 0.000 2.159 42 K HA 0.489 5.140 4.320 -0.031 -0.350 0.266 42 K C -1.546 174.992 176.600 -0.104 0.000 0.975 42 K CA -1.312 54.955 56.287 -0.032 0.000 0.865 42 K CB 2.914 35.401 32.500 -0.021 0.000 1.087 42 K HN 0.943 9.098 8.250 0.025 0.111 0.446 43 V N 6.084 125.901 119.914 -0.160 0.000 2.326 43 V HA 0.163 3.926 4.120 -0.595 0.000 0.281 43 V C -1.336 174.584 176.094 -0.290 0.000 1.015 43 V CA -0.583 61.511 62.300 -0.342 0.000 0.823 43 V CB 0.546 32.216 31.823 -0.254 0.000 1.009 43 V HN -0.169 7.955 8.190 -0.110 0.000 0.436 44 E N 6.829 126.821 120.200 -0.348 0.000 2.312 44 E HA 0.307 4.574 4.350 -0.139 0.000 0.267 44 E C -0.958 175.551 176.600 -0.152 0.000 0.894 44 E CA -2.120 54.171 56.400 -0.182 0.000 0.773 44 E CB 2.610 32.248 29.700 -0.104 0.000 1.241 44 E HN -0.335 7.717 8.360 -0.514 0.000 0.432 45 K N 1.047 121.406 120.400 -0.068 0.000 2.286 45 K HA -0.238 4.081 4.320 -0.002 0.000 0.203 45 K C 0.463 177.073 176.600 0.016 0.000 1.045 45 K CA 1.923 58.201 56.287 -0.015 0.000 0.935 45 K CB -0.086 32.410 32.500 -0.007 0.000 0.737 45 K HN 0.506 8.719 8.250 -0.061 0.000 0.460 46 V N -2.293 117.624 119.914 0.005 0.000 2.403 46 V HA -0.114 4.027 4.120 0.035 0.000 0.228 46 V C -0.072 176.069 176.094 0.078 0.000 1.082 46 V CA 1.613 63.932 62.300 0.031 0.000 1.073 46 V CB 0.732 32.564 31.823 0.015 0.000 0.696 46 V HN -0.434 7.690 8.190 -0.023 0.053 0.485 47 T N -0.791 113.807 114.554 0.073 0.000 2.907 47 T HA 0.116 4.613 4.350 0.244 0.000 0.292 47 T C -1.794 172.997 174.700 0.152 0.000 1.043 47 T CA -1.151 61.041 62.100 0.153 0.000 1.003 47 T CB 2.202 71.123 68.868 0.089 0.000 1.084 47 T HN -0.595 7.661 8.240 0.028 0.000 0.483 48 H N 2.994 122.064 119.070 0.001 0.000 2.489 48 H HA 0.417 5.108 4.556 -0.005 -0.139 0.322 48 H C -0.439 174.893 175.328 0.006 0.000 1.091 48 H CA -1.258 54.789 56.048 -0.002 0.000 1.291 48 H CB 1.543 31.299 29.762 -0.011 0.000 1.436 48 H HN 0.189 8.709 8.280 0.400 0.000 0.480 49 T N 6.200 120.813 114.554 0.097 0.000 2.841 49 T HA 0.267 4.661 4.350 0.073 0.000 0.283 49 T C -1.726 173.014 174.700 0.067 0.000 1.000 49 T CA -0.325 61.816 62.100 0.068 0.000 0.977 49 T CB 1.676 70.568 68.868 0.040 0.000 0.979 49 T HN 0.251 8.522 8.240 0.052 0.000 0.446 50 S N 4.443 120.183 115.700 0.067 0.000 2.541 50 S HA 1.042 5.775 4.470 0.076 -0.217 0.280 50 S C -1.877 172.763 174.600 0.067 0.000 1.112 50 S CA -1.766 56.479 58.200 0.075 0.000 0.925 50 S CB 3.265 66.518 63.200 0.089 0.000 1.067 50 S HN 0.653 8.998 8.310 0.060 0.000 0.479 51 D N 0.021 120.472 120.400 0.085 0.000 2.671 51 D HA 0.348 5.017 4.640 0.049 0.000 0.232 51 D C -2.045 174.325 176.300 0.117 0.000 1.114 51 D CA -1.165 52.888 54.000 0.088 0.000 0.858 51 D CB 3.152 44.024 40.800 0.120 0.000 1.544 51 D HN 0.593 8.918 8.370 0.097 0.103 0.471 52 A N -0.563 122.323 122.820 0.109 0.000 2.414 52 A HA 0.594 4.977 4.320 0.105 0.000 0.306 52 A C -1.887 175.754 177.584 0.094 0.000 1.054 52 A CA -1.064 51.040 52.037 0.112 0.000 0.724 52 A CB 3.895 22.975 19.000 0.134 0.000 1.267 52 A HN 1.026 9.113 8.150 0.076 0.110 0.418 53 T N 3.803 118.277 114.554 -0.134 0.000 3.066 53 T HA 0.468 4.933 4.350 -0.058 -0.150 0.318 53 T C -1.328 173.164 174.700 -0.347 0.000 0.979 53 T CA -0.330 61.556 62.100 -0.357 0.000 1.025 53 T CB 0.778 69.020 68.868 -1.044 0.000 1.002 53 T HN -0.038 8.095 8.240 -0.178 0.000 0.453 54 L N 4.712 125.890 121.223 -0.075 0.000 2.334 54 L HA 0.289 4.674 4.340 0.074 0.000 0.275 54 L C -1.332 175.562 176.870 0.040 0.000 1.036 54 L CA -0.737 54.131 54.840 0.047 0.000 0.807 54 L CB 2.885 45.009 42.059 0.109 0.000 1.231 54 L HN 0.044 8.250 8.230 -0.040 0.000 0.438 55 H N 1.352 120.414 119.070 -0.013 0.000 2.472 55 H HA 0.201 4.747 4.556 -0.018 0.000 0.338 55 H C -1.396 173.918 175.328 -0.023 0.000 1.133 55 H CA -0.399 55.647 56.048 -0.005 0.000 1.216 55 H CB 2.846 32.631 29.762 0.038 0.000 1.497 55 H HN -0.068 8.360 8.280 0.246 0.000 0.500 56 V N 1.018 120.926 119.914 -0.009 0.000 3.007 56 V HA 0.183 4.311 4.120 0.014 0.000 0.311 56 V C -0.893 175.182 176.094 -0.031 0.000 1.120 56 V CA -2.299 59.971 62.300 -0.050 0.000 0.980 56 V CB 3.539 35.218 31.823 -0.240 0.000 1.033 56 V HN 0.433 8.571 8.190 -0.086 0.000 0.429 57 N N 5.195 123.892 118.700 -0.006 0.000 2.411 57 N HA -0.138 4.613 4.740 0.018 0.000 0.282 57 N C 1.126 176.623 175.510 -0.022 0.000 1.322 57 N CA 1.838 54.890 53.050 0.003 0.000 0.943 57 N CB -0.747 37.752 38.487 0.019 0.000 1.266 57 N HN 0.449 8.834 8.380 0.009 0.000 0.486 58 G N 1.950 110.736 108.800 -0.022 0.000 2.234 58 G HA2 -0.244 3.703 3.960 -0.021 0.000 0.235 58 G HA3 -0.244 3.698 3.960 -0.030 0.000 0.235 58 G C -0.927 173.936 174.900 -0.062 0.000 0.997 58 G CA -0.182 44.898 45.100 -0.033 0.000 0.623 58 G HN -0.045 8.241 8.290 -0.007 0.000 0.514 59 G N -0.965 107.776 108.800 -0.099 0.000 2.660 59 G HA2 0.138 4.030 3.960 -0.113 0.000 0.294 59 G HA3 0.138 4.000 3.960 -0.163 0.000 0.294 59 G C -3.416 171.370 174.900 -0.190 0.000 1.369 59 G CA -0.384 44.631 45.100 -0.141 0.000 0.912 59 G HN -0.501 7.522 8.290 -0.098 0.208 0.479 60 E N -0.012 120.065 120.200 -0.204 0.000 2.278 60 E HA 0.301 4.566 4.350 -0.280 -0.083 0.272 60 E C -1.062 175.432 176.600 -0.178 0.000 0.890 60 E CA -0.646 55.592 56.400 -0.271 0.000 0.770 60 E CB 3.538 32.974 29.700 -0.440 0.000 1.212 60 E HN 0.025 8.288 8.360 -0.162 0.000 0.415 61 I N 3.261 123.744 120.570 -0.144 0.000 2.392 61 I HA 0.218 4.364 4.170 -0.040 0.000 0.295 61 I C -1.416 174.715 176.117 0.025 0.000 0.985 61 I CA -1.073 60.194 61.300 -0.054 0.000 1.221 61 I CB 2.261 40.236 38.000 -0.043 0.000 1.366 61 I HN 0.202 8.314 8.210 -0.164 0.000 0.467 62 H N 7.772 126.802 119.070 -0.067 0.000 2.906 62 H HA 0.345 4.983 4.556 -0.073 -0.126 0.324 62 H C -1.711 173.602 175.328 -0.025 0.000 0.973 62 H CA -1.180 54.839 56.048 -0.048 0.000 1.321 62 H CB 1.847 31.597 29.762 -0.020 0.000 1.535 62 H HN 0.228 8.562 8.280 0.091 0.000 0.518 63 A N 6.736 129.525 122.820 -0.050 0.000 2.527 63 A HA 0.405 4.619 4.320 -0.176 0.000 0.293 63 A C -2.570 174.945 177.584 -0.115 0.000 1.117 63 A CA -1.148 50.819 52.037 -0.117 0.000 0.723 63 A CB 3.388 22.364 19.000 -0.039 0.000 1.313 63 A HN 0.896 9.094 8.150 0.080 0.000 0.411 64 S N -2.445 113.197 115.700 -0.096 0.000 2.564 64 S HA 0.294 4.807 4.470 -0.015 -0.052 0.274 64 S C -1.777 172.813 174.600 -0.016 0.000 1.124 64 S CA -1.066 57.105 58.200 -0.048 0.000 0.869 64 S CB 3.154 66.311 63.200 -0.071 0.000 1.105 64 S HN 0.099 8.353 8.310 -0.093 0.000 0.472 65 A N 0.809 123.636 122.820 0.012 0.000 2.539 65 A HA 0.521 4.848 4.320 0.011 0.000 0.296 65 A C -2.362 175.244 177.584 0.036 0.000 1.073 65 A CA -0.809 51.241 52.037 0.021 0.000 0.700 65 A CB 3.401 22.417 19.000 0.027 0.000 1.296 65 A HN 0.825 8.880 8.150 0.025 0.110 0.405 66 E N 0.898 121.119 120.200 0.035 0.000 2.244 66 E HA 0.506 4.978 4.350 0.062 -0.085 0.266 66 E C -1.489 175.136 176.600 0.042 0.000 0.914 66 E CA -2.125 54.303 56.400 0.047 0.000 0.794 66 E CB 3.041 32.765 29.700 0.040 0.000 1.210 66 E HN 0.197 8.572 8.360 0.026 0.000 0.414 67 G N -1.139 107.687 108.800 0.045 0.000 2.692 67 G HA2 0.223 4.187 3.960 0.007 0.000 0.291 67 G HA3 0.223 4.281 3.960 0.010 -0.092 0.291 67 G C -1.591 173.271 174.900 -0.063 0.000 1.423 67 G CA -0.158 44.946 45.100 0.006 0.000 0.843 67 G HN -0.357 7.977 8.290 0.073 0.000 0.486 68 Q N -1.488 118.254 119.800 -0.097 0.000 2.368 68 Q HA -0.236 4.032 4.340 -0.121 0.000 0.210 68 Q C -1.292 174.416 176.000 -0.487 0.000 0.982 68 Q CA 2.201 57.900 55.803 -0.174 0.000 0.884 68 Q CB 0.191 28.872 28.738 -0.095 0.000 0.933 68 Q HN 0.326 8.564 8.270 -0.054 0.000 0.460 69 D N -7.928 112.175 120.400 -0.495 0.000 2.615 69 D HA -0.008 3.560 4.640 -1.786 0.000 0.267 69 D C -1.144 174.992 176.300 -0.274 0.000 1.236 69 D CA -1.685 51.890 54.000 -0.708 0.000 0.839 69 D CB 0.892 41.531 40.800 -0.268 0.000 1.380 69 D HN -0.739 7.423 8.370 -0.250 0.059 0.433 70 M N -1.654 117.880 119.600 -0.111 0.000 2.435 70 M HA -0.262 4.264 4.480 0.077 0.000 0.262 70 M C 0.338 176.547 176.300 -0.152 0.000 1.065 70 M CA 3.055 58.304 55.300 -0.085 0.000 1.076 70 M CB -0.091 32.385 32.600 -0.206 0.000 1.403 70 M HN 0.450 8.679 8.290 -0.100 0.000 0.454 71 Y N -3.006 117.293 120.300 -0.002 0.000 2.301 71 Y HA -0.200 4.374 4.550 0.041 0.000 0.295 71 Y C 1.425 177.373 175.900 0.079 0.000 1.119 71 Y CA 2.370 60.463 58.100 -0.012 0.000 1.162 71 Y CB -1.199 37.156 38.460 -0.176 0.000 1.046 71 Y HN -0.639 7.589 8.280 -0.192 -0.063 0.538 72 A N -0.248 122.667 122.820 0.158 0.000 1.898 72 A HA -0.299 4.097 4.320 0.128 0.000 0.216 72 A C 1.435 179.080 177.584 0.102 0.000 1.181 72 A CA 2.523 54.623 52.037 0.105 0.000 0.620 72 A CB -0.638 18.379 19.000 0.029 0.000 0.819 72 A HN -0.574 7.702 8.150 0.096 -0.068 0.442 73 A N -2.466 120.406 122.820 0.087 0.000 1.908 73 A HA -0.316 4.047 4.320 0.070 0.000 0.218 73 A C 1.969 179.621 177.584 0.113 0.000 1.181 73 A CA 3.193 55.283 52.037 0.090 0.000 0.627 73 A CB -0.587 18.470 19.000 0.095 0.000 0.818 73 A HN -0.132 8.055 8.150 0.062 0.000 0.445 74 I N -3.547 117.125 120.570 0.170 0.000 2.439 74 I HA -0.342 3.910 4.170 0.138 0.000 0.251 74 I C 1.693 177.893 176.117 0.138 0.000 1.139 74 I CA 1.536 62.946 61.300 0.183 0.000 1.438 74 I CB -1.554 36.633 38.000 0.311 0.000 1.085 74 I HN -0.622 7.696 8.210 0.197 0.010 0.427 75 D N 1.180 121.686 120.400 0.176 0.000 2.078 75 D HA -0.216 4.487 4.640 0.105 0.000 0.193 75 D C 2.802 179.138 176.300 0.061 0.000 0.990 75 D CA 3.747 57.821 54.000 0.123 0.000 0.827 75 D CB -0.312 40.574 40.800 0.144 0.000 0.975 75 D HN -0.374 8.010 8.370 0.219 0.117 0.451 76 G N -1.712 107.123 108.800 0.058 0.000 2.448 76 G HA2 -0.202 3.774 3.960 0.026 0.000 0.218 76 G HA3 -0.202 3.778 3.960 0.033 0.000 0.218 76 G C 1.263 176.176 174.900 0.023 0.000 1.135 76 G CA 1.557 46.677 45.100 0.034 0.000 0.784 76 G HN -0.062 8.273 8.290 0.074 0.000 0.543 77 L N 2.060 123.302 121.223 0.032 0.000 2.072 77 L HA -0.139 4.211 4.340 0.016 0.000 0.205 77 L C 1.419 178.281 176.870 -0.013 0.000 1.079 77 L CA 2.503 57.355 54.840 0.021 0.000 0.752 77 L CB 0.045 42.133 42.059 0.050 0.000 0.906 77 L HN -0.448 7.710 8.230 0.052 0.104 0.436 78 I N -3.410 117.138 120.570 -0.036 0.000 2.928 78 I HA -0.271 3.793 4.170 -0.176 0.000 0.266 78 I C 2.329 178.408 176.117 -0.063 0.000 1.234 78 I CA 1.136 62.368 61.300 -0.114 0.000 1.483 78 I CB -1.880 36.019 38.000 -0.168 0.000 1.097 78 I HN 0.205 8.301 8.210 -0.006 0.110 0.455 79 D N 2.511 122.897 120.400 -0.023 0.000 2.106 79 D HA -0.258 4.379 4.640 -0.006 0.000 0.203 79 D C 1.328 177.627 176.300 -0.001 0.000 0.977 79 D CA 3.442 57.438 54.000 -0.007 0.000 0.844 79 D CB 0.150 40.952 40.800 0.002 0.000 1.002 79 D HN -0.286 7.916 8.370 -0.012 0.161 0.461 80 K N -0.312 120.086 120.400 -0.004 0.000 2.148 80 K HA -0.195 4.125 4.320 -0.002 0.000 0.204 80 K C 2.729 179.325 176.600 -0.006 0.000 1.050 80 K CA 2.717 59.002 56.287 -0.004 0.000 0.942 80 K CB -0.401 32.096 32.500 -0.005 0.000 0.724 80 K HN -0.527 7.721 8.250 -0.003 0.000 0.446 81 L N -1.376 119.838 121.223 -0.015 0.000 2.017 81 L HA -0.286 4.042 4.340 -0.020 0.000 0.208 81 L C 2.041 178.900 176.870 -0.018 0.000 1.073 81 L CA 3.088 57.912 54.840 -0.027 0.000 0.745 81 L CB -1.045 40.980 42.059 -0.056 0.000 0.894 81 L HN -0.484 7.717 8.230 -0.020 0.017 0.432 82 A N -1.130 121.715 122.820 0.042 0.000 1.851 82 A HA -0.395 4.149 4.320 0.373 0.000 0.216 82 A C 2.157 179.849 177.584 0.180 0.000 1.195 82 A CA 3.190 55.371 52.037 0.241 0.000 0.622 82 A CB -0.879 18.277 19.000 0.260 0.000 0.831 82 A HN -0.476 7.682 8.150 0.014 0.000 0.444 83 R N -2.886 117.664 120.500 0.083 0.000 2.154 83 R HA -0.300 4.072 4.340 0.053 0.000 0.248 83 R C 3.078 179.378 176.300 0.000 0.000 1.155 83 R CA 3.038 59.161 56.100 0.039 0.000 0.979 83 R CB -0.656 29.649 30.300 0.008 0.000 0.869 83 R HN -0.515 7.790 8.270 0.058 0.000 0.452 84 Q N -1.191 118.596 119.800 -0.021 0.000 2.083 84 Q HA -0.182 4.148 4.340 -0.016 0.000 0.198 84 Q C 2.507 178.449 176.000 -0.096 0.000 0.969 84 Q CA 2.618 58.402 55.803 -0.031 0.000 0.838 84 Q CB -0.281 28.452 28.738 -0.009 0.000 0.900 84 Q HN -0.586 7.554 8.270 -0.011 0.123 0.436 85 L N -0.645 120.415 121.223 -0.272 0.000 2.046 85 L HA -0.283 3.814 4.340 -0.405 0.000 0.208 85 L C 2.297 178.608 176.870 -0.932 0.000 1.077 85 L CA 3.604 57.992 54.840 -0.753 0.000 0.747 85 L CB -0.323 40.836 42.059 -1.499 0.000 0.896 85 L HN 0.106 8.114 8.230 -0.214 0.093 0.432 86 T N -0.898 113.456 114.554 -0.332 0.000 2.746 86 T HA -0.400 4.045 4.350 0.157 0.000 0.267 86 T C 1.823 176.440 174.700 -0.138 0.000 1.039 86 T CA 3.821 65.919 62.100 -0.004 0.000 1.142 86 T CB -0.759 68.194 68.868 0.141 0.000 0.866 86 T HN 0.103 8.262 8.240 -0.134 0.000 0.444 87 K N 1.578 121.904 120.400 -0.123 0.000 2.001 87 K HA -0.345 3.950 4.320 -0.041 0.000 0.214 87 K C 3.173 179.740 176.600 -0.055 0.000 1.050 87 K CA 3.350 59.599 56.287 -0.063 0.000 0.934 87 K CB -0.236 32.250 32.500 -0.022 0.000 0.718 87 K HN -0.607 7.501 8.250 -0.109 0.076 0.443 88 H N -2.439 116.602 119.070 -0.049 0.000 2.462 88 H HA -0.099 4.437 4.556 -0.034 0.000 0.292 88 H C 1.771 177.081 175.328 -0.030 0.000 1.049 88 H CA 2.666 58.686 56.048 -0.046 0.000 1.334 88 H CB -0.031 29.691 29.762 -0.067 0.000 1.404 88 H HN -0.486 7.725 8.280 -0.115 0.000 0.544 89 K N -0.655 119.477 120.400 -0.447 0.000 2.288 89 K HA -0.276 4.016 4.320 -0.047 0.000 0.201 89 K C 1.710 178.290 176.600 -0.033 0.000 1.048 89 K CA 2.883 59.054 56.287 -0.194 0.000 0.956 89 K CB -0.215 32.172 32.500 -0.187 0.000 0.746 89 K HN -0.187 7.510 8.250 -0.701 0.132 0.461 90 D N -1.972 118.406 120.400 -0.036 0.000 2.224 90 D HA -0.138 4.501 4.640 -0.002 0.000 0.205 90 D C 0.612 176.912 176.300 -0.001 0.000 0.965 90 D CA 2.434 56.429 54.000 -0.010 0.000 0.852 90 D CB -0.087 40.705 40.800 -0.014 0.000 0.947 90 D HN -0.496 7.677 8.370 -0.069 0.155 0.494 91 K N -2.230 118.178 120.400 0.013 0.000 2.057 91 K HA -0.275 4.045 4.320 -0.000 0.000 0.206 91 K C 1.238 177.840 176.600 0.003 0.000 1.050 91 K CA 1.930 58.225 56.287 0.013 0.000 0.935 91 K CB -0.035 32.485 32.500 0.032 0.000 0.715 91 K HN -0.719 7.414 8.250 0.022 0.130 0.439 92 L N -2.611 118.626 121.223 0.024 0.000 1.950 92 L HA -0.234 4.109 4.340 0.006 0.000 0.210 92 L C 0.847 177.705 176.870 -0.019 0.000 1.079 92 L CA 2.308 57.158 54.840 0.016 0.000 0.754 92 L CB 0.625 42.716 42.059 0.053 0.000 0.889 92 L HN -0.662 7.596 8.230 0.047 0.000 0.433 93 K N -2.330 118.070 120.400 0.001 0.000 2.079 93 K HA -0.147 4.163 4.320 -0.017 0.000 0.255 93 K C -0.630 175.943 176.600 -0.045 0.000 1.114 93 K CA 0.492 56.774 56.287 -0.008 0.000 1.056 93 K CB -1.818 30.703 32.500 0.035 0.000 1.176 93 K HN -0.619 7.645 8.250 0.023 0.000 0.353 94 Q N 2.865 122.575 119.800 -0.149 0.000 2.626 94 Q HA 0.204 4.503 4.340 -0.069 0.000 0.239 94 Q C -1.375 174.459 176.000 -0.276 0.000 1.101 94 Q CA -0.811 54.895 55.803 -0.162 0.000 0.918 94 Q CB 0.390 29.037 28.738 -0.152 0.000 1.151 94 Q HN -0.020 8.102 8.270 -0.220 0.015 0.531 95 H N 0.000 119.078 119.070 0.013 0.000 2.539 95 H HA 0.000 4.562 4.556 0.010 0.000 0.296 95 H CA 0.000 56.055 56.048 0.011 0.000 1.023 95 H CB 0.000 29.770 29.762 0.013 0.000 1.292 95 H HN 0.000 8.313 8.280 0.055 0.000 0.496