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 1qjt_1_A DATA FIRST_RESID 7 DATA SEQUENCE LSLTQLSSGN PVYEKYYRQV EAGNTGRVLA LDAAAFLKKS GLPDLILGKI DATA SEQUENCE WDLADTDGKG VLSKQEFFVA LRLVACAQNG LEVSLSSLSL AVPPPRFHD 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 7 L HA 0.000 4.314 4.340 -0.043 0.000 0.249 7 L C 0.000 176.827 176.870 -0.071 0.000 1.165 7 L CA 0.000 54.811 54.840 -0.048 0.000 0.813 7 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 8 S N -0.429 115.221 115.700 -0.083 0.000 2.726 8 S HA 0.409 4.796 4.470 -0.137 0.000 0.308 8 S C 0.322 174.822 174.600 -0.167 0.000 1.115 8 S CA -1.161 56.965 58.200 -0.125 0.000 0.965 8 S CB 1.563 64.698 63.200 -0.109 0.000 1.145 8 S HN -0.173 8.096 8.310 -0.068 0.000 0.532 9 L N 1.891 122.949 121.223 -0.275 0.000 2.089 9 L HA -0.360 3.687 4.340 -0.487 0.000 0.213 9 L C 1.429 178.188 176.870 -0.185 0.000 1.079 9 L CA 3.476 58.073 54.840 -0.406 0.000 0.758 9 L CB -1.073 40.595 42.059 -0.653 0.000 0.891 9 L HN 0.570 8.626 8.230 -0.290 0.000 0.433 10 T N -0.287 114.191 114.554 -0.126 0.000 2.516 10 T HA -0.398 4.006 4.350 -0.039 -0.078 0.261 10 T C 2.311 176.998 174.700 -0.022 0.000 1.130 10 T CA 3.848 65.914 62.100 -0.056 0.000 1.193 10 T CB -1.135 67.703 68.868 -0.050 0.000 0.864 10 T HN -0.103 8.044 8.240 -0.139 0.009 0.410 11 Q N 0.321 120.104 119.800 -0.028 0.000 2.181 11 Q HA -0.173 4.170 4.340 0.005 0.000 0.205 11 Q C 2.878 178.884 176.000 0.010 0.000 0.980 11 Q CA 2.668 58.467 55.803 -0.007 0.000 0.862 11 Q CB -0.724 28.005 28.738 -0.015 0.000 0.905 11 Q HN 0.181 8.425 8.270 -0.044 0.000 0.429 12 L N -0.835 120.382 121.223 -0.009 0.000 2.051 12 L HA -0.254 4.095 4.340 0.014 0.000 0.214 12 L C 0.059 176.988 176.870 0.099 0.000 1.076 12 L CA 2.736 57.590 54.840 0.022 0.000 0.758 12 L CB 0.121 42.172 42.059 -0.014 0.000 0.890 12 L HN 0.234 8.245 8.230 -0.049 0.189 0.433 13 S N -4.454 111.321 115.700 0.125 0.000 2.751 13 S HA 0.060 4.625 4.470 0.158 0.000 0.148 13 S C -1.589 173.094 174.600 0.138 0.000 1.057 13 S CA -0.105 58.208 58.200 0.189 0.000 1.103 13 S CB 0.464 63.891 63.200 0.379 0.000 1.709 13 S HN -0.538 7.716 8.310 0.078 0.103 0.484 14 S N 1.491 117.239 115.700 0.080 0.000 3.364 14 S HA -0.368 4.120 4.470 0.035 0.003 0.361 14 S C 0.235 174.866 174.600 0.052 0.000 1.107 14 S CA 1.551 59.784 58.200 0.054 0.000 1.029 14 S CB -0.915 62.318 63.200 0.055 0.000 0.912 14 S HN 0.472 8.821 8.310 0.065 0.000 0.513 15 G N -2.883 105.948 108.800 0.052 0.000 2.324 15 G HA2 -0.455 3.511 3.960 0.010 0.000 0.292 15 G HA3 -0.455 3.610 3.960 -0.003 -0.107 0.292 15 G C -0.656 174.296 174.900 0.087 0.000 1.079 15 G CA 0.388 45.508 45.100 0.034 0.000 1.026 15 G HN 0.052 8.263 8.290 0.053 0.111 0.506 16 N N 1.031 119.837 118.700 0.177 0.000 2.406 16 N HA 0.305 5.119 4.740 0.123 0.000 0.251 16 N C -0.717 174.960 175.510 0.278 0.000 1.069 16 N CA -2.866 50.305 53.050 0.203 0.000 0.947 16 N CB 1.223 39.855 38.487 0.241 0.000 1.111 16 N HN -0.212 8.229 8.380 0.227 0.075 0.497 17 P HA -0.067 4.498 4.420 0.241 0.000 0.233 17 P C 0.907 178.261 177.300 0.089 0.000 1.167 17 P CA 0.716 63.909 63.100 0.155 0.000 0.770 17 P CB 0.292 32.033 31.700 0.068 0.000 0.837 18 V N -0.025 119.892 119.914 0.006 0.000 2.317 18 V HA -0.492 3.498 4.120 -0.217 0.000 0.251 18 V C 1.290 177.123 176.094 -0.435 0.000 1.065 18 V CA 3.612 65.789 62.300 -0.205 0.000 1.049 18 V CB -0.403 31.302 31.823 -0.196 0.000 0.651 18 V HN -0.381 8.059 8.190 0.043 -0.225 0.450 19 Y N -2.424 117.789 120.300 -0.144 0.000 2.242 19 Y HA -0.393 4.042 4.550 -0.192 0.000 0.291 19 Y C 2.084 177.891 175.900 -0.155 0.000 1.137 19 Y CA 3.411 61.372 58.100 -0.233 0.000 1.181 19 Y CB -0.526 37.594 38.460 -0.566 0.000 0.989 19 Y HN -0.783 7.623 8.280 0.213 0.003 0.527 20 E N -1.172 119.181 120.200 0.256 0.000 2.130 20 E HA -0.442 4.173 4.350 0.442 0.000 0.196 20 E C 1.897 178.503 176.600 0.011 0.000 0.998 20 E CA 3.428 59.977 56.400 0.248 0.000 0.806 20 E CB -0.515 29.316 29.700 0.217 0.000 0.738 20 E HN 0.106 8.567 8.360 0.368 0.119 0.459 21 K N -1.197 119.087 120.400 -0.192 0.000 2.063 21 K HA -0.303 3.934 4.320 -0.139 0.000 0.208 21 K C 2.701 179.198 176.600 -0.173 0.000 1.048 21 K CA 3.061 59.196 56.287 -0.253 0.000 0.928 21 K CB -0.448 31.818 32.500 -0.389 0.000 0.713 21 K HN -0.582 7.397 8.250 -0.263 0.114 0.442 22 Y N -2.377 117.897 120.300 -0.044 0.000 2.206 22 Y HA -0.279 4.129 4.550 -0.237 0.000 0.292 22 Y C 2.262 177.933 175.900 -0.382 0.000 1.123 22 Y CA 0.843 58.803 58.100 -0.233 0.000 1.142 22 Y CB -0.744 37.620 38.460 -0.160 0.000 1.006 22 Y HN -0.407 7.441 8.280 -0.535 0.111 0.518 23 Y N -0.070 120.036 120.300 -0.324 0.000 2.365 23 Y HA -0.454 2.874 4.550 -2.037 0.000 0.287 23 Y C 2.000 177.551 175.900 -0.582 0.000 1.162 23 Y CA 2.818 60.285 58.100 -1.055 0.000 1.260 23 Y CB -0.158 37.784 38.460 -0.863 0.000 0.976 23 Y HN 0.138 8.514 8.280 0.161 0.000 0.548 24 R N -3.834 116.439 120.500 -0.379 0.000 2.223 24 R HA -0.125 3.909 4.340 -0.509 0.000 0.198 24 R C 0.826 176.985 176.300 -0.234 0.000 0.984 24 R CA 0.829 56.723 56.100 -0.343 0.000 1.018 24 R CB -0.086 30.099 30.300 -0.192 0.000 0.945 24 R HN -0.415 7.593 8.270 -0.201 0.142 0.479 25 Q N -2.585 117.106 119.800 -0.181 0.000 2.124 25 Q HA -0.195 4.121 4.340 -0.039 0.000 0.202 25 Q C 1.767 177.724 176.000 -0.071 0.000 0.977 25 Q CA 2.500 58.256 55.803 -0.078 0.000 0.850 25 Q CB 0.437 29.178 28.738 0.006 0.000 0.901 25 Q HN -0.156 7.854 8.270 -0.191 0.146 0.429 26 V N -8.418 111.404 119.914 -0.154 0.000 2.407 26 V HA -0.063 4.208 4.120 0.050 -0.121 0.245 26 V C 0.185 176.222 176.094 -0.094 0.000 1.041 26 V CA 1.007 63.276 62.300 -0.051 0.000 1.040 26 V CB 0.327 32.157 31.823 0.011 0.000 0.671 26 V HN -0.740 7.273 8.190 -0.287 0.005 0.455 27 E N 1.228 121.288 120.200 -0.233 0.000 2.760 27 E HA -0.400 3.817 4.350 -0.221 0.000 0.268 27 E C -0.910 175.621 176.600 -0.116 0.000 0.935 27 E CA 1.256 57.518 56.400 -0.230 0.000 0.960 27 E CB 0.385 29.881 29.700 -0.340 0.000 0.931 27 E HN -0.772 7.306 8.360 -0.361 0.065 0.483 28 A N 5.095 127.867 122.820 -0.080 0.000 2.330 28 A HA 0.272 4.571 4.320 -0.036 0.000 0.329 28 A C -0.908 176.649 177.584 -0.045 0.000 1.135 28 A CA -0.381 51.631 52.037 -0.042 0.000 0.817 28 A CB 2.456 21.448 19.000 -0.013 0.000 1.269 28 A HN -0.125 7.974 8.150 -0.084 0.000 0.469 29 G N -0.554 108.228 108.800 -0.030 0.000 2.698 29 G HA2 -0.251 3.694 3.960 -0.026 0.000 0.233 29 G HA3 -0.251 3.697 3.960 -0.020 0.000 0.233 29 G C -1.202 173.676 174.900 -0.037 0.000 1.352 29 G CA -0.294 44.789 45.100 -0.028 0.000 0.879 29 G HN -0.070 8.207 8.290 -0.022 0.000 0.567 30 N N 1.622 120.303 118.700 -0.032 0.000 2.696 30 N HA 0.157 4.871 4.740 -0.044 0.000 0.308 30 N C -0.474 175.015 175.510 -0.035 0.000 1.915 30 N CA -0.184 52.844 53.050 -0.035 0.000 0.906 30 N CB 0.351 38.823 38.487 -0.026 0.000 1.284 30 N HN 0.074 8.438 8.380 -0.026 0.000 0.488 31 T N -0.286 114.242 114.554 -0.043 0.000 3.026 31 T HA 0.165 4.497 4.350 -0.030 0.000 0.245 31 T C 1.007 175.677 174.700 -0.049 0.000 1.004 31 T CA -0.706 61.370 62.100 -0.038 0.000 1.069 31 T CB 0.933 69.782 68.868 -0.032 0.000 1.005 31 T HN -0.026 8.182 8.240 -0.053 0.000 0.472 32 G N 2.162 110.918 108.800 -0.074 0.000 2.181 32 G HA2 -0.177 3.742 3.960 -0.068 0.000 0.152 32 G HA3 -0.177 3.923 3.960 -0.119 -0.212 0.152 32 G C -1.021 173.809 174.900 -0.116 0.000 1.026 32 G CA -0.099 44.944 45.100 -0.094 0.000 0.699 32 G HN 0.112 8.352 8.290 -0.083 0.000 0.497 33 R N -3.077 117.346 120.500 -0.128 0.000 2.686 33 R HA 0.348 4.607 4.340 -0.134 0.000 0.283 33 R C -2.075 174.121 176.300 -0.173 0.000 0.978 33 R CA -2.113 53.912 56.100 -0.125 0.000 0.897 33 R CB 2.684 32.953 30.300 -0.051 0.000 1.192 33 R HN -0.831 7.370 8.270 -0.115 0.000 0.457 34 V N 2.171 121.962 119.914 -0.206 0.000 2.368 34 V HA 0.101 4.093 4.120 -0.214 0.000 0.266 34 V C 0.240 176.327 176.094 -0.012 0.000 1.045 34 V CA -0.964 61.227 62.300 -0.182 0.000 0.899 34 V CB 0.710 32.363 31.823 -0.284 0.000 1.006 34 V HN 0.704 8.794 8.190 -0.168 0.000 0.470 35 L N 9.204 130.433 121.223 0.010 0.000 2.450 35 L HA -0.406 3.968 4.340 0.057 0.000 0.224 35 L C 0.478 177.442 176.870 0.156 0.000 1.149 35 L CA 2.126 57.005 54.840 0.066 0.000 0.816 35 L CB -0.231 41.857 42.059 0.048 0.000 0.932 35 L HN 0.818 9.036 8.230 -0.021 0.000 0.449 36 A N -4.105 118.839 122.820 0.208 0.000 1.710 36 A HA -0.476 4.098 4.320 0.423 0.000 0.225 36 A C 0.281 178.159 177.584 0.490 0.000 0.527 36 A CA 2.146 54.446 52.037 0.439 0.000 1.123 36 A CB -1.877 17.429 19.000 0.510 0.000 1.445 36 A HN -0.036 8.132 8.150 0.139 0.066 0.714 37 L N 0.185 121.567 121.223 0.265 0.000 2.010 37 L HA -0.444 3.904 4.340 0.013 0.000 0.219 37 L C 2.016 178.967 176.870 0.134 0.000 1.077 37 L CA 3.492 58.401 54.840 0.114 0.000 0.773 37 L CB -1.264 40.830 42.059 0.058 0.000 0.892 37 L HN -0.053 8.226 8.230 0.218 0.082 0.436 38 D N -2.310 118.177 120.400 0.146 0.000 2.149 38 D HA -0.278 4.434 4.640 0.120 0.000 0.198 38 D C 1.727 178.172 176.300 0.242 0.000 0.990 38 D CA 3.747 57.835 54.000 0.147 0.000 0.839 38 D CB -0.198 40.659 40.800 0.095 0.000 0.948 38 D HN 0.169 8.616 8.370 0.128 0.000 0.460 39 A N 0.023 123.038 122.820 0.324 0.000 1.869 39 A HA -0.451 4.153 4.320 0.473 0.000 0.218 39 A C 1.581 179.459 177.584 0.489 0.000 1.203 39 A CA 3.175 55.501 52.037 0.482 0.000 0.638 39 A CB -0.883 18.476 19.000 0.598 0.000 0.831 39 A HN -0.488 7.727 8.150 0.311 0.122 0.450 40 A N -3.412 119.660 122.820 0.420 0.000 1.986 40 A HA -0.330 4.187 4.320 0.329 0.000 0.220 40 A C 1.762 179.457 177.584 0.185 0.000 1.171 40 A CA 2.842 55.019 52.037 0.232 0.000 0.640 40 A CB -0.917 18.028 19.000 -0.092 0.000 0.811 40 A HN -0.073 8.329 8.150 0.420 0.000 0.451 41 A N -0.489 122.448 122.820 0.194 0.000 1.873 41 A HA -0.197 4.186 4.320 0.105 0.000 0.215 41 A C 1.832 179.549 177.584 0.221 0.000 1.186 41 A CA 2.636 54.773 52.037 0.165 0.000 0.616 41 A CB -0.728 18.362 19.000 0.150 0.000 0.823 41 A HN -0.253 7.867 8.150 0.207 0.154 0.442 42 F N -0.806 119.238 119.950 0.156 0.000 2.234 42 F HA -0.293 4.325 4.527 0.152 0.000 0.299 42 F C 1.394 177.324 175.800 0.217 0.000 1.087 42 F CA 2.837 60.937 58.000 0.168 0.000 1.340 42 F CB 0.384 39.493 39.000 0.181 0.000 1.031 42 F HN -0.363 8.139 8.300 0.463 0.075 0.500 43 L N -1.004 120.380 121.223 0.267 0.000 2.027 43 L HA -0.407 4.115 4.340 0.302 0.000 0.206 43 L C 2.050 179.010 176.870 0.149 0.000 1.074 43 L CA 3.041 58.028 54.840 0.246 0.000 0.745 43 L CB -0.306 41.928 42.059 0.291 0.000 0.898 43 L HN 0.460 8.721 8.230 0.385 0.199 0.433 44 K N -2.948 117.511 120.400 0.098 0.000 2.286 44 K HA -0.310 4.023 4.320 0.021 0.000 0.203 44 K C 0.604 177.189 176.600 -0.025 0.000 1.045 44 K CA 2.429 58.734 56.287 0.030 0.000 0.935 44 K CB -0.400 32.117 32.500 0.028 0.000 0.737 44 K HN -0.062 8.153 8.250 0.129 0.112 0.460 45 K N -3.838 116.539 120.400 -0.039 0.000 2.525 45 K HA -0.087 4.177 4.320 -0.093 0.000 0.192 45 K C 1.136 177.601 176.600 -0.224 0.000 1.029 45 K CA 0.705 56.924 56.287 -0.113 0.000 1.029 45 K CB -0.376 32.049 32.500 -0.125 0.000 0.814 45 K HN -0.840 7.224 8.250 -0.011 0.179 0.503 46 S N -0.242 115.315 115.700 -0.238 0.000 2.311 46 S HA -0.183 3.620 4.470 -1.112 0.000 0.209 46 S C 0.720 175.069 174.600 -0.417 0.000 1.029 46 S CA 2.966 60.799 58.200 -0.612 0.000 0.968 46 S CB 0.912 63.795 63.200 -0.529 0.000 0.946 46 S HN 0.203 8.242 8.310 -0.089 0.217 0.450 47 G N 0.061 108.712 108.800 -0.249 0.000 3.465 47 G HA2 -0.047 3.790 3.960 -0.205 0.000 0.219 47 G HA3 -0.047 3.823 3.960 -0.151 0.000 0.219 47 G C -0.444 174.383 174.900 -0.121 0.000 0.984 47 G CA -0.569 44.422 45.100 -0.180 0.000 0.864 47 G HN -0.057 8.122 8.290 -0.185 0.000 0.485 48 L N 1.997 123.151 121.223 -0.115 0.000 2.476 48 L HA 0.093 4.394 4.340 -0.066 0.000 0.264 48 L C -1.871 174.974 176.870 -0.042 0.000 1.224 48 L CA -1.100 53.700 54.840 -0.067 0.000 0.821 48 L CB -0.275 41.755 42.059 -0.048 0.000 1.101 48 L HN -0.634 7.507 8.230 -0.149 0.000 0.488 49 P HA 0.180 4.586 4.420 -0.023 0.000 0.276 49 P C -0.675 176.622 177.300 -0.005 0.000 1.261 49 P CA -1.212 61.877 63.100 -0.019 0.000 0.800 49 P CB 0.862 32.553 31.700 -0.016 0.000 1.066 50 D N -1.104 119.292 120.400 -0.008 0.000 2.183 50 D HA -0.215 4.427 4.640 0.003 0.000 0.203 50 D C 2.134 178.436 176.300 0.004 0.000 0.969 50 D CA 3.041 57.039 54.000 -0.004 0.000 0.842 50 D CB -0.697 40.092 40.800 -0.019 0.000 0.957 50 D HN 0.235 8.598 8.370 -0.013 0.000 0.484 51 L N 0.594 121.818 121.223 0.001 0.000 1.955 51 L HA -0.190 4.154 4.340 0.006 0.000 0.213 51 L C 1.220 178.102 176.870 0.020 0.000 1.072 51 L CA 3.210 58.054 54.840 0.007 0.000 0.755 51 L CB -0.600 41.461 42.059 0.002 0.000 0.888 51 L HN -0.382 7.834 8.230 -0.004 0.012 0.432 52 I N -3.692 116.887 120.570 0.016 0.000 2.248 52 I HA -0.460 3.725 4.170 0.024 0.000 0.248 52 I C 2.782 178.925 176.117 0.045 0.000 1.107 52 I CA 3.060 64.374 61.300 0.024 0.000 1.373 52 I CB -1.310 36.697 38.000 0.011 0.000 1.055 52 I HN -0.303 7.912 8.210 0.008 0.000 0.418 53 L N -0.209 121.043 121.223 0.049 0.000 1.994 53 L HA -0.453 3.945 4.340 0.097 0.000 0.208 53 L C 2.248 179.192 176.870 0.123 0.000 1.071 53 L CA 3.025 57.917 54.840 0.087 0.000 0.745 53 L CB -0.489 41.618 42.059 0.079 0.000 0.892 53 L HN -0.213 7.954 8.230 0.033 0.082 0.431 54 G N -2.010 106.841 108.800 0.085 0.000 2.547 54 G HA2 -0.515 3.479 3.960 0.057 0.000 0.221 54 G HA3 -0.515 3.507 3.960 0.104 0.000 0.221 54 G C 0.966 175.951 174.900 0.142 0.000 1.140 54 G CA 2.344 47.503 45.100 0.098 0.000 0.760 54 G HN 0.666 8.796 8.290 0.051 0.191 0.583 55 K N 1.307 121.767 120.400 0.100 0.000 2.057 55 K HA -0.335 4.037 4.320 0.086 0.000 0.207 55 K C 2.332 178.995 176.600 0.105 0.000 1.049 55 K CA 3.372 59.712 56.287 0.088 0.000 0.931 55 K CB -0.230 32.303 32.500 0.056 0.000 0.714 55 K HN -0.723 7.486 8.250 0.075 0.087 0.440 56 I N 1.274 121.914 120.570 0.117 0.000 2.127 56 I HA -0.475 3.734 4.170 0.065 0.000 0.241 56 I C 2.285 178.486 176.117 0.141 0.000 1.075 56 I CA 3.707 65.073 61.300 0.109 0.000 1.334 56 I CB -0.093 37.976 38.000 0.114 0.000 1.040 56 I HN 0.045 8.223 8.210 0.114 0.100 0.405 57 W N -0.141 121.178 121.300 0.032 0.000 2.332 57 W HA -0.536 4.153 4.660 0.048 0.000 0.321 57 W C 1.761 178.300 176.519 0.034 0.000 1.219 57 W CA 3.485 60.855 57.345 0.041 0.000 1.277 57 W CB -0.216 29.273 29.460 0.047 0.000 1.161 57 W HN -0.026 8.380 8.180 0.376 0.000 0.476 58 D N -1.233 119.345 120.400 0.297 0.000 2.154 58 D HA -0.410 4.367 4.640 0.229 0.000 0.190 58 D C 1.332 177.673 176.300 0.068 0.000 1.003 58 D CA 3.758 57.864 54.000 0.177 0.000 0.849 58 D CB 0.043 40.922 40.800 0.131 0.000 0.942 58 D HN 0.147 8.599 8.370 0.323 0.111 0.446 59 L N -1.175 120.076 121.223 0.047 0.000 2.201 59 L HA -0.230 4.115 4.340 0.007 0.000 0.212 59 L C 0.716 177.560 176.870 -0.044 0.000 1.105 59 L CA 2.083 56.927 54.840 0.006 0.000 0.775 59 L CB -0.298 41.768 42.059 0.011 0.000 0.913 59 L HN 0.104 8.199 8.230 0.072 0.179 0.440 60 A N -1.004 121.762 122.820 -0.089 0.000 1.823 60 A HA -0.251 3.983 4.320 -0.144 0.000 0.214 60 A C 0.183 177.627 177.584 -0.234 0.000 1.225 60 A CA 1.726 53.644 52.037 -0.197 0.000 0.604 60 A CB -0.134 18.670 19.000 -0.327 0.000 0.878 60 A HN 0.022 7.872 8.150 -0.052 0.268 0.450 61 D N -1.738 118.453 120.400 -0.348 0.000 2.752 61 D HA -0.320 4.138 4.640 -0.304 0.000 0.225 61 D C -0.353 175.889 176.300 -0.096 0.000 1.104 61 D CA 1.966 55.825 54.000 -0.235 0.000 0.832 61 D CB -0.038 40.708 40.800 -0.090 0.000 1.161 61 D HN 0.118 8.086 8.370 -0.499 0.103 0.505 62 T N 5.635 120.144 114.554 -0.075 0.000 3.607 62 T HA 0.052 4.389 4.350 -0.022 0.000 0.295 62 T C -0.079 174.605 174.700 -0.025 0.000 0.884 62 T CA 1.096 63.172 62.100 -0.040 0.000 1.041 62 T CB 1.588 70.427 68.868 -0.048 0.000 1.172 62 T HN -0.116 8.096 8.240 -0.085 -0.024 0.536 63 D N 1.465 121.845 120.400 -0.033 0.000 2.133 63 D HA -0.218 4.412 4.640 -0.017 0.000 0.192 63 D C 1.222 177.522 176.300 -0.001 0.000 1.001 63 D CA 2.070 56.060 54.000 -0.016 0.000 0.844 63 D CB 0.645 41.436 40.800 -0.014 0.000 0.944 63 D HN -0.222 8.262 8.370 -0.052 -0.145 0.447 64 G N -2.167 106.638 108.800 0.008 0.000 3.736 64 G HA2 -0.246 3.727 3.960 0.021 0.000 0.196 64 G HA3 -0.246 3.731 3.960 0.028 0.000 0.196 64 G C -1.270 173.657 174.900 0.044 0.000 1.811 64 G CA -0.335 44.780 45.100 0.025 0.000 1.175 64 G HN -0.137 8.160 8.290 0.001 -0.006 0.429 65 K N 2.854 123.280 120.400 0.042 0.000 2.237 65 K HA 0.192 4.552 4.320 0.066 0.000 0.270 65 K C 0.892 177.545 176.600 0.088 0.000 1.015 65 K CA -0.206 56.117 56.287 0.061 0.000 0.949 65 K CB 0.396 32.925 32.500 0.048 0.000 0.976 65 K HN -0.416 7.853 8.250 0.031 0.000 0.472 66 G N 0.891 109.770 108.800 0.131 0.000 2.556 66 G HA2 -0.252 3.845 3.960 0.230 0.000 0.220 66 G HA3 -0.252 3.887 3.960 0.299 0.000 0.220 66 G C -0.185 174.829 174.900 0.191 0.000 1.156 66 G CA 1.126 46.358 45.100 0.220 0.000 0.766 66 G HN 0.363 8.723 8.290 0.117 0.000 0.583 67 V N 1.061 121.053 119.914 0.129 0.000 2.992 67 V HA -0.259 4.008 4.120 0.123 -0.074 0.294 67 V C -0.026 176.114 176.094 0.078 0.000 1.254 67 V CA 0.424 62.785 62.300 0.101 0.000 1.359 67 V CB -0.003 31.859 31.823 0.064 0.000 0.914 67 V HN -0.552 7.707 8.190 0.107 -0.004 0.519 68 L N 3.848 125.133 121.223 0.103 0.000 2.376 68 L HA 0.239 4.584 4.340 0.009 0.000 0.267 68 L C -0.185 176.788 176.870 0.171 0.000 1.035 68 L CA -0.501 54.406 54.840 0.111 0.000 0.800 68 L CB 1.685 43.867 42.059 0.205 0.000 1.290 68 L HN -0.169 8.133 8.230 0.119 0.000 0.462 69 S N -1.337 114.440 115.700 0.129 0.000 3.137 69 S HA 0.373 4.942 4.470 0.166 0.000 0.292 69 S C 0.540 175.049 174.600 -0.152 0.000 1.041 69 S CA -1.004 57.238 58.200 0.070 0.000 0.956 69 S CB 1.492 64.688 63.200 -0.006 0.000 1.360 69 S HN -0.254 8.105 8.310 0.081 0.000 0.690 70 K N 1.346 121.622 120.400 -0.205 0.000 2.074 70 K HA -0.058 3.872 4.320 -0.649 0.000 0.214 70 K C 1.985 178.457 176.600 -0.213 0.000 1.029 70 K CA 2.079 58.143 56.287 -0.372 0.000 0.966 70 K CB -0.288 32.004 32.500 -0.347 0.000 0.945 70 K HN 0.204 8.378 8.250 -0.126 0.000 0.453 71 Q N -0.550 119.113 119.800 -0.229 0.000 2.103 71 Q HA -0.346 3.903 4.340 -0.152 0.000 0.213 71 Q C 2.174 178.153 176.000 -0.035 0.000 1.008 71 Q CA 3.576 59.299 55.803 -0.132 0.000 0.879 71 Q CB -0.915 27.744 28.738 -0.131 0.000 0.946 71 Q HN 0.224 8.342 8.270 -0.254 0.000 0.413 72 E N -2.216 117.951 120.200 -0.055 0.000 2.072 72 E HA -0.387 3.919 4.350 -0.075 0.000 0.218 72 E C 2.223 178.807 176.600 -0.027 0.000 1.051 72 E CA 3.420 59.787 56.400 -0.055 0.000 0.880 72 E CB -0.841 28.820 29.700 -0.065 0.000 0.783 72 E HN 0.335 8.658 8.360 -0.076 -0.009 0.473 73 F N 0.292 120.160 119.950 -0.135 0.000 2.134 73 F HA -0.314 4.157 4.527 -0.093 0.000 0.299 73 F C 1.781 177.523 175.800 -0.097 0.000 1.097 73 F CA 2.892 60.830 58.000 -0.104 0.000 1.264 73 F CB 0.006 38.933 39.000 -0.121 0.000 1.001 73 F HN -0.852 7.524 8.300 0.126 0.000 0.479 74 F N -2.167 117.663 119.950 -0.199 0.000 2.408 74 F HA -0.364 3.872 4.527 -0.484 0.000 0.300 74 F C 1.784 177.354 175.800 -0.384 0.000 1.090 74 F CA 4.259 62.040 58.000 -0.363 0.000 1.427 74 F CB -0.562 38.267 39.000 -0.285 0.000 1.070 74 F HN 0.463 8.838 8.300 0.408 0.170 0.549 75 V N 1.104 120.946 119.914 -0.120 0.000 2.278 75 V HA -0.448 3.613 4.120 -0.099 0.000 0.238 75 V C 1.172 177.177 176.094 -0.149 0.000 1.039 75 V CA 3.307 65.538 62.300 -0.115 0.000 1.017 75 V CB -0.209 31.568 31.823 -0.076 0.000 0.657 75 V HN 0.315 8.206 8.190 -0.078 0.252 0.462 76 A N -0.202 122.520 122.820 -0.162 0.000 2.009 76 A HA -0.428 3.857 4.320 -0.059 0.000 0.222 76 A C 2.012 179.514 177.584 -0.136 0.000 1.175 76 A CA 3.184 55.148 52.037 -0.122 0.000 0.651 76 A CB -0.872 18.057 19.000 -0.118 0.000 0.815 76 A HN -0.316 7.737 8.150 -0.161 0.000 0.459 77 L N -1.989 119.043 121.223 -0.319 0.000 1.921 77 L HA -0.407 3.745 4.340 -0.313 0.000 0.219 77 L C 2.566 179.415 176.870 -0.034 0.000 1.081 77 L CA 2.994 57.640 54.840 -0.323 0.000 0.771 77 L CB -0.192 41.493 42.059 -0.623 0.000 0.888 77 L HN -0.183 7.754 8.230 -0.448 0.025 0.433 78 R N -3.017 117.440 120.500 -0.072 0.000 2.170 78 R HA -0.320 4.091 4.340 0.118 0.000 0.242 78 R C 2.585 178.909 176.300 0.039 0.000 1.145 78 R CA 1.784 57.903 56.100 0.031 0.000 0.984 78 R CB -0.954 29.342 30.300 -0.006 0.000 0.869 78 R HN -0.580 7.571 8.270 -0.199 0.000 0.455 79 L N -1.263 119.963 121.223 0.006 0.000 2.012 79 L HA -0.303 4.044 4.340 0.011 0.000 0.210 79 L C 1.933 178.830 176.870 0.044 0.000 1.073 79 L CA 3.088 57.938 54.840 0.016 0.000 0.748 79 L CB -0.157 41.901 42.059 -0.001 0.000 0.891 79 L HN 0.458 8.448 8.230 -0.038 0.217 0.431 80 V N -0.609 119.356 119.914 0.086 0.000 2.380 80 V HA -0.492 3.664 4.120 0.060 0.000 0.251 80 V C 0.812 176.925 176.094 0.031 0.000 1.063 80 V CA 3.893 66.246 62.300 0.089 0.000 1.055 80 V CB -0.752 31.196 31.823 0.209 0.000 0.657 80 V HN -0.205 7.957 8.190 0.103 0.090 0.455 81 A N -3.442 119.414 122.820 0.060 0.000 2.172 81 A HA -0.211 4.091 4.320 -0.030 0.000 0.216 81 A C 0.678 178.267 177.584 0.008 0.000 1.154 81 A CA 2.162 54.211 52.037 0.020 0.000 0.701 81 A CB -1.413 17.625 19.000 0.063 0.000 0.789 81 A HN -0.639 7.461 8.150 0.115 0.118 0.465 82 C N -1.215 118.094 119.300 0.015 0.000 2.675 82 C HA -0.260 4.205 4.460 0.008 0.000 0.285 82 C C 1.724 176.713 174.990 -0.002 0.000 1.282 82 C CA 3.689 62.712 59.018 0.008 0.000 1.708 82 C CB 0.451 28.198 27.740 0.012 0.000 2.134 82 C HN 0.237 8.254 8.230 0.026 0.229 0.494 83 A N -1.452 121.367 122.820 -0.001 0.000 2.131 83 A HA -0.272 4.200 4.320 -0.005 -0.155 0.220 83 A C 1.918 179.488 177.584 -0.023 0.000 1.158 83 A CA 2.572 54.604 52.037 -0.008 0.000 0.665 83 A CB -0.690 18.309 19.000 -0.002 0.000 0.795 83 A HN -0.204 7.950 8.150 0.007 0.000 0.460 84 Q N -2.716 117.064 119.800 -0.034 0.000 2.226 84 Q HA -0.264 4.036 4.340 -0.066 0.000 0.204 84 Q C 1.667 177.642 176.000 -0.041 0.000 0.975 84 Q CA 2.276 58.046 55.803 -0.055 0.000 0.866 84 Q CB 0.115 28.806 28.738 -0.078 0.000 0.915 84 Q HN -0.362 7.825 8.270 -0.026 0.068 0.440 85 N N -1.779 116.906 118.700 -0.026 0.000 2.254 85 N HA -0.010 4.715 4.740 -0.024 0.000 0.190 85 N C -0.564 174.936 175.510 -0.016 0.000 1.107 85 N CA 0.224 53.262 53.050 -0.020 0.000 0.869 85 N CB 0.735 39.215 38.487 -0.012 0.000 0.983 85 N HN 0.301 8.512 8.380 -0.020 0.157 0.487 86 G N -2.102 106.689 108.800 -0.015 0.000 2.144 86 G HA2 -0.339 3.614 3.960 -0.011 0.000 0.218 86 G HA3 -0.339 3.661 3.960 -0.012 -0.047 0.218 86 G C -0.461 174.436 174.900 -0.006 0.000 0.988 86 G CA -0.162 44.932 45.100 -0.011 0.000 0.659 86 G HN -0.008 8.066 8.290 -0.017 0.206 0.522 87 L N -1.295 119.926 121.223 -0.004 0.000 2.505 87 L HA 0.043 4.382 4.340 -0.000 0.000 0.226 87 L C 0.594 177.466 176.870 0.002 0.000 1.211 87 L CA -0.791 54.049 54.840 -0.000 0.000 0.828 87 L CB 0.572 42.632 42.059 0.002 0.000 1.331 87 L HN -0.686 7.506 8.230 -0.005 0.035 0.513 88 E N -1.304 118.898 120.200 0.004 0.000 2.435 88 E HA -0.262 4.092 4.350 0.006 0.000 0.256 88 E C 0.326 176.931 176.600 0.009 0.000 1.245 88 E CA 1.154 57.558 56.400 0.006 0.000 0.989 88 E CB 0.576 30.280 29.700 0.006 0.000 0.983 88 E HN 0.234 8.596 8.360 0.004 0.000 0.480 89 V N -2.580 117.341 119.914 0.013 0.000 3.556 89 V HA 0.073 4.204 4.120 0.019 0.000 0.287 89 V C -0.792 175.313 176.094 0.018 0.000 1.422 89 V CA 0.288 62.600 62.300 0.019 0.000 1.038 89 V CB 0.790 32.629 31.823 0.026 0.000 0.850 89 V HN 0.198 8.396 8.190 0.013 0.000 0.437 90 S N -1.209 114.499 115.700 0.013 0.000 2.616 90 S HA 0.154 4.631 4.470 0.011 0.000 0.277 90 S C 1.285 175.887 174.600 0.003 0.000 1.234 90 S CA -1.123 57.083 58.200 0.009 0.000 1.028 90 S CB 1.680 64.885 63.200 0.009 0.000 0.988 90 S HN -0.644 7.673 8.310 0.012 0.000 0.522 91 L N 3.419 124.641 121.223 -0.002 0.000 2.265 91 L HA -0.255 4.081 4.340 -0.007 0.000 0.215 91 L C 1.822 178.689 176.870 -0.004 0.000 1.117 91 L CA 2.530 57.366 54.840 -0.007 0.000 0.782 91 L CB -0.086 41.964 42.059 -0.014 0.000 0.914 91 L HN 0.531 8.759 8.230 -0.003 0.000 0.441 92 S N -0.450 115.249 115.700 -0.002 0.000 2.465 92 S HA -0.213 4.255 4.470 -0.002 0.000 0.241 92 S C 0.596 175.197 174.600 0.001 0.000 1.000 92 S CA 2.575 60.775 58.200 -0.001 0.000 0.964 92 S CB -0.324 62.876 63.200 0.001 0.000 0.763 92 S HN -0.078 8.205 8.310 -0.000 0.027 0.512 93 S N 0.026 115.727 115.700 0.002 0.000 2.741 93 S HA 0.249 4.720 4.470 0.002 0.000 0.247 93 S C -1.226 173.376 174.600 0.003 0.000 1.050 93 S CA -0.803 57.398 58.200 0.003 0.000 1.025 93 S CB 0.565 63.768 63.200 0.004 0.000 0.897 93 S HN -0.255 7.880 8.310 0.002 0.176 0.508 94 L N -0.220 121.004 121.223 0.001 0.000 2.421 94 L HA 0.375 4.718 4.340 0.004 0.000 0.267 94 L C 0.170 177.042 176.870 0.003 0.000 1.036 94 L CA -1.138 53.703 54.840 0.002 0.000 0.829 94 L CB 1.405 43.462 42.059 -0.003 0.000 1.437 94 L HN -0.044 8.030 8.230 -0.000 0.156 0.488 95 S N -2.595 113.107 115.700 0.005 0.000 3.787 95 S HA -0.272 4.203 4.470 0.010 0.000 0.321 95 S C -1.672 172.934 174.600 0.010 0.000 1.119 95 S CA 0.830 59.034 58.200 0.007 0.000 0.918 95 S CB -1.628 61.573 63.200 0.003 0.000 0.913 95 S HN 0.458 8.771 8.310 0.005 0.000 0.506 96 L N -0.632 120.599 121.223 0.013 0.000 2.422 96 L HA 0.412 4.759 4.340 0.012 0.000 0.263 96 L C 0.333 177.214 176.870 0.019 0.000 1.110 96 L CA -1.118 53.730 54.840 0.013 0.000 1.065 96 L CB 0.728 42.793 42.059 0.010 0.000 1.701 96 L HN -0.642 7.596 8.230 0.013 0.000 0.548 97 A N 1.888 124.718 122.820 0.017 0.000 3.293 97 A HA 0.265 4.601 4.320 0.026 0.000 0.282 97 A C -0.549 177.046 177.584 0.019 0.000 1.394 97 A CA -0.922 51.127 52.037 0.020 0.000 1.118 97 A CB -1.678 17.332 19.000 0.017 0.000 1.133 97 A HN 0.164 8.322 8.150 0.014 0.000 0.627 98 V N -0.725 119.202 119.914 0.022 0.000 3.096 98 V HA 0.158 4.285 4.120 0.012 0.000 0.306 98 V C -1.561 174.546 176.094 0.022 0.000 1.088 98 V CA -2.788 59.523 62.300 0.019 0.000 1.129 98 V CB -1.112 30.723 31.823 0.021 0.000 1.014 98 V HN -0.593 7.556 8.190 0.025 0.056 0.486 99 P HA 0.239 4.667 4.420 0.013 0.000 0.277 99 P C -1.953 175.356 177.300 0.015 0.000 1.271 99 P CA -1.661 61.444 63.100 0.008 0.000 0.795 99 P CB -0.775 30.921 31.700 -0.007 0.000 1.101 100 P HA 0.187 4.636 4.420 0.049 0.000 0.275 100 P C -1.408 175.877 177.300 -0.025 0.000 1.228 100 P CA -1.645 61.466 63.100 0.018 0.000 0.786 100 P CB -0.723 30.987 31.700 0.016 0.000 0.927 101 P HA 0.146 4.448 4.420 -0.197 0.000 0.312 101 P C -0.373 176.756 177.300 -0.285 0.000 1.307 101 P CA -1.347 61.651 63.100 -0.171 0.000 0.738 101 P CB 0.988 32.642 31.700 -0.076 0.000 1.422 102 R N -2.553 117.589 120.500 -0.595 0.000 2.175 102 R HA -0.022 4.133 4.340 -0.309 0.000 0.202 102 R C -0.155 175.875 176.300 -0.450 0.000 1.018 102 R CA 0.144 55.951 56.100 -0.489 0.000 1.029 102 R CB 0.421 30.411 30.300 -0.517 0.000 0.959 102 R HN 0.173 7.825 8.270 -1.030 0.000 0.480 103 F N -1.985 117.804 119.950 -0.269 0.000 2.670 103 F HA -0.228 4.038 4.527 -0.435 0.000 0.325 103 F C 0.906 176.554 175.800 -0.254 0.000 1.125 103 F CA 0.793 58.585 58.000 -0.347 0.000 1.345 103 F CB -0.172 38.611 39.000 -0.361 0.000 1.019 103 F HN -0.524 6.813 8.300 -1.605 0.000 0.640 104 H N 0.165 119.232 119.070 -0.004 0.000 2.730 104 H HA -0.133 4.429 4.556 0.010 0.000 0.376 104 H C 0.255 175.592 175.328 0.015 0.000 1.299 104 H CA 0.460 56.513 56.048 0.009 0.000 1.447 104 H CB 0.815 30.615 29.762 0.063 0.000 1.493 104 H HN -0.029 8.282 8.280 0.051 0.000 0.619 105 D N 0.000 120.553 120.400 0.255 0.000 6.856 105 D HA 0.000 4.726 4.640 0.144 0.000 0.175 105 D CA 0.000 54.113 54.000 0.188 0.000 0.868 105 D CB 0.000 40.878 40.800 0.130 0.000 0.688 105 D HN 0.000 8.554 8.370 0.306 0.000 0.683