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 1v1c_1_A DATA FIRST_RESID 1 DATA SEQUENCE IFDIYVVTAD YLPLGAEQDA ITLREGQYVE VLDAAHPLRW LVRTKPTKSS DATA SEQUENCE PSRQGWVSPA YLDRRLKL 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 I HA 0.000 4.002 4.170 -0.281 0.000 0.288 1 I C 0.000 175.865 176.117 -0.420 0.000 1.063 1 I CA 0.000 61.093 61.300 -0.345 0.000 1.566 1 I CB 0.000 37.658 38.000 -0.570 0.000 1.214 2 F N 2.701 122.623 119.950 -0.046 0.000 2.375 2 F HA 0.108 4.608 4.527 -0.045 0.000 0.317 2 F C -0.801 174.961 175.800 -0.063 0.000 1.124 2 F CA -0.695 57.278 58.000 -0.045 0.000 1.050 2 F CB 1.598 40.580 39.000 -0.030 0.000 1.314 2 F HN -0.691 7.621 8.300 0.021 0.000 0.511 3 D N -0.191 120.301 120.400 0.153 0.000 2.471 3 D HA 0.283 4.860 4.640 -0.105 0.000 0.245 3 D C -1.166 175.063 176.300 -0.118 0.000 1.116 3 D CA -0.048 53.908 54.000 -0.073 0.000 0.853 3 D CB 1.674 42.369 40.800 -0.174 0.000 1.123 3 D HN 0.257 8.783 8.370 0.259 0.000 0.540 4 I N 3.448 123.946 120.570 -0.120 0.000 2.322 4 I HA -0.099 4.302 4.170 0.097 -0.173 0.292 4 I C -0.921 175.138 176.117 -0.098 0.000 1.060 4 I CA 0.178 61.469 61.300 -0.014 0.000 1.309 4 I CB -0.471 37.556 38.000 0.045 0.000 1.415 4 I HN 0.467 8.615 8.210 -0.104 0.000 0.492 5 Y N 6.571 126.935 120.300 0.107 0.000 2.403 5 Y HA 0.342 5.098 4.550 0.106 -0.142 0.323 5 Y C -0.538 175.409 175.900 0.078 0.000 1.226 5 Y CA -0.884 57.276 58.100 0.099 0.000 1.235 5 Y CB 2.437 40.955 38.460 0.096 0.000 1.248 5 Y HN 0.162 8.674 8.280 0.387 0.000 0.489 6 V N -0.909 119.131 119.914 0.211 0.000 2.680 6 V HA 0.751 5.096 4.120 -0.021 -0.237 0.309 6 V C -1.386 174.740 176.094 0.054 0.000 1.052 6 V CA -3.222 59.112 62.300 0.057 0.000 0.908 6 V CB 4.109 35.944 31.823 0.020 0.000 1.001 6 V HN -0.280 8.061 8.190 0.252 0.000 0.431 7 V N 8.310 128.216 119.914 -0.014 0.000 2.372 7 V HA 0.138 4.297 4.120 0.064 0.000 0.261 7 V C 0.298 176.401 176.094 0.015 0.000 1.055 7 V CA 0.292 62.603 62.300 0.018 0.000 0.930 7 V CB -0.373 31.449 31.823 -0.002 0.000 1.031 7 V HN -0.012 8.127 8.190 -0.085 0.000 0.479 8 T N 5.183 119.771 114.554 0.057 0.000 3.176 8 T HA 0.090 4.454 4.350 0.024 0.000 0.263 8 T C -0.406 174.330 174.700 0.060 0.000 1.021 8 T CA 0.367 62.497 62.100 0.050 0.000 0.905 8 T CB 0.118 69.023 68.868 0.062 0.000 1.057 8 T HN 0.270 8.566 8.240 0.092 0.000 0.558 9 A N 0.051 122.909 122.820 0.063 0.000 2.674 9 A HA 0.146 4.489 4.320 0.037 0.000 0.274 9 A C -1.483 176.089 177.584 -0.021 0.000 1.065 9 A CA -0.826 51.236 52.037 0.043 0.000 0.978 9 A CB 1.439 20.510 19.000 0.118 0.000 1.242 9 A HN -0.288 7.825 8.150 0.063 0.074 0.583 10 D N -2.751 117.647 120.400 -0.003 0.000 10.912 10 D HA -0.311 4.336 4.640 0.011 0.000 0.354 10 D C -1.918 174.384 176.300 0.004 0.000 3.124 10 D CA 1.213 55.207 54.000 -0.009 0.000 2.650 10 D CB 0.186 40.963 40.800 -0.038 0.000 1.178 10 D HN -0.571 7.808 8.370 0.015 0.000 0.937 11 Y N 2.723 122.949 120.300 -0.122 0.000 2.379 11 Y HA 0.104 4.531 4.550 -0.206 0.000 0.342 11 Y C -2.446 173.401 175.900 -0.089 0.000 1.126 11 Y CA -0.173 57.844 58.100 -0.138 0.000 1.310 11 Y CB 2.224 40.619 38.460 -0.108 0.000 1.115 11 Y HN 0.111 8.433 8.280 0.070 0.000 0.505 12 L N 7.422 128.481 121.223 -0.273 0.000 2.318 12 L HA 0.532 4.824 4.340 -0.079 0.000 0.277 12 L C -2.035 174.674 176.870 -0.267 0.000 1.008 12 L CA -3.122 51.609 54.840 -0.181 0.000 0.846 12 L CB 0.962 42.951 42.059 -0.117 0.000 1.220 12 L HN 0.105 8.120 8.230 -0.357 0.000 0.423 13 P HA -0.053 4.217 4.420 -0.250 0.000 0.262 13 P C -0.883 176.348 177.300 -0.115 0.000 1.199 13 P CA -0.091 62.911 63.100 -0.163 0.000 0.763 13 P CB 0.257 31.934 31.700 -0.038 0.000 0.790 14 L N 4.868 126.016 121.223 -0.125 0.000 2.334 14 L HA -0.009 4.285 4.340 -0.078 0.000 0.286 14 L C 0.729 177.565 176.870 -0.056 0.000 1.108 14 L CA -0.085 54.703 54.840 -0.086 0.000 0.875 14 L CB -0.855 41.148 42.059 -0.092 0.000 1.246 14 L HN 0.164 8.298 8.230 -0.160 0.000 0.439 15 G N 4.305 113.081 108.800 -0.041 0.000 2.501 15 G HA2 -0.173 3.771 3.960 -0.026 0.000 0.213 15 G HA3 -0.173 3.773 3.960 -0.023 0.000 0.213 15 G C -1.696 173.195 174.900 -0.016 0.000 1.158 15 G CA -0.641 44.443 45.100 -0.026 0.000 1.079 15 G HN -0.131 8.134 8.290 -0.042 0.000 0.586 16 A N 3.333 126.147 122.820 -0.010 0.000 2.293 16 A HA 0.253 4.575 4.320 0.004 0.000 0.312 16 A C -0.812 176.775 177.584 0.006 0.000 1.309 16 A CA -0.613 51.424 52.037 0.001 0.000 0.839 16 A CB 0.552 19.553 19.000 0.002 0.000 1.155 16 A HN 0.085 8.227 8.150 -0.012 0.000 0.501 17 E N 3.674 123.885 120.200 0.018 0.000 2.151 17 E HA 0.319 4.680 4.350 0.018 0.000 0.275 17 E C -0.601 176.024 176.600 0.043 0.000 0.936 17 E CA -1.016 55.401 56.400 0.029 0.000 0.777 17 E CB 1.620 31.347 29.700 0.046 0.000 1.108 17 E HN 0.333 8.706 8.360 0.021 0.000 0.401 18 Q N 4.271 124.091 119.800 0.034 0.000 2.293 18 Q HA -0.061 4.306 4.340 0.046 0.000 0.251 18 Q C -0.009 176.030 176.000 0.065 0.000 0.930 18 Q CA 0.488 56.316 55.803 0.041 0.000 0.893 18 Q CB 0.951 29.702 28.738 0.021 0.000 1.215 18 Q HN 0.366 8.649 8.270 0.022 0.000 0.425 19 D N -0.767 119.691 120.400 0.097 0.000 3.012 19 D HA -0.354 4.399 4.640 0.188 0.000 0.222 19 D C -1.679 174.763 176.300 0.237 0.000 1.167 19 D CA 1.176 55.281 54.000 0.175 0.000 0.854 19 D CB -0.743 40.142 40.800 0.142 0.000 1.107 19 D HN 0.417 8.838 8.370 0.085 0.000 0.421 20 A N -3.369 119.551 122.820 0.166 0.000 2.330 20 A HA 0.511 4.968 4.320 0.228 0.000 0.329 20 A C -1.361 176.308 177.584 0.141 0.000 1.135 20 A CA -1.275 50.868 52.037 0.178 0.000 0.817 20 A CB 3.009 22.106 19.000 0.162 0.000 1.269 20 A HN -0.659 7.527 8.150 0.125 0.039 0.469 21 I N 1.057 121.709 120.570 0.137 0.000 2.647 21 I HA 0.318 4.538 4.170 0.083 0.000 0.295 21 I C -1.154 175.037 176.117 0.122 0.000 1.078 21 I CA -1.068 60.289 61.300 0.094 0.000 1.048 21 I CB 3.080 41.107 38.000 0.046 0.000 1.239 21 I HN 0.345 8.651 8.210 0.160 0.000 0.421 22 T N 5.149 119.762 114.554 0.098 0.000 2.913 22 T HA 0.029 4.489 4.350 0.183 0.000 0.297 22 T C -0.858 173.898 174.700 0.094 0.000 1.029 22 T CA -0.271 61.899 62.100 0.116 0.000 1.104 22 T CB 1.168 70.077 68.868 0.068 0.000 0.964 22 T HN -0.046 8.237 8.240 0.072 0.000 0.532 23 L N 0.266 121.566 121.223 0.129 0.000 2.465 23 L HA 0.337 4.695 4.340 0.031 0.000 0.257 23 L C -1.580 175.328 176.870 0.064 0.000 0.988 23 L CA -0.931 53.951 54.840 0.069 0.000 0.827 23 L CB 4.524 46.596 42.059 0.022 0.000 1.397 23 L HN -0.129 8.214 8.230 0.189 0.000 0.410 24 R N -0.993 119.516 120.500 0.015 0.000 2.562 24 R HA 0.309 4.657 4.340 0.013 0.000 0.298 24 R C -0.967 175.317 176.300 -0.026 0.000 0.961 24 R CA -2.607 53.492 56.100 -0.001 0.000 0.881 24 R CB 2.010 32.303 30.300 -0.011 0.000 1.159 24 R HN 0.212 8.479 8.270 -0.005 0.000 0.450 25 E N 3.873 124.061 120.200 -0.019 0.000 2.311 25 E HA -0.399 4.078 4.350 -0.025 -0.142 0.247 25 E C 0.279 176.839 176.600 -0.066 0.000 1.215 25 E CA 1.544 57.926 56.400 -0.030 0.000 0.957 25 E CB -0.686 29.005 29.700 -0.014 0.000 1.020 25 E HN 0.459 8.814 8.360 -0.008 0.000 0.461 26 G N 3.999 112.722 108.800 -0.128 0.000 2.161 26 G HA2 -0.277 3.596 3.960 -0.145 0.000 0.140 26 G HA3 -0.277 3.546 3.960 -0.229 0.000 0.140 26 G C -0.829 173.805 174.900 -0.442 0.000 1.040 26 G CA -0.343 44.624 45.100 -0.222 0.000 0.735 26 G HN -0.056 8.158 8.290 -0.127 0.000 0.496 27 Q N -1.225 118.337 119.800 -0.396 0.000 2.204 27 Q HA 0.294 4.374 4.340 -0.433 0.000 0.254 27 Q C -2.047 173.619 176.000 -0.557 0.000 0.981 27 Q CA -1.937 53.617 55.803 -0.415 0.000 0.897 27 Q CB 3.602 32.253 28.738 -0.145 0.000 1.273 27 Q HN -0.688 7.430 8.270 -0.252 0.000 0.464 28 Y N -1.069 119.247 120.300 0.027 0.000 2.409 28 Y HA 0.717 5.478 4.550 0.047 -0.183 0.343 28 Y C -0.619 175.296 175.900 0.024 0.000 0.973 28 Y CA -1.747 56.370 58.100 0.029 0.000 1.064 28 Y CB 2.751 41.220 38.460 0.015 0.000 1.207 28 Y HN 0.110 8.395 8.280 0.009 0.000 0.452 29 V N 2.034 122.055 119.914 0.179 0.000 2.737 29 V HA 0.362 4.529 4.120 0.078 0.000 0.298 29 V C -2.454 173.721 176.094 0.134 0.000 1.163 29 V CA -1.254 61.112 62.300 0.108 0.000 0.925 29 V CB 3.523 35.382 31.823 0.059 0.000 1.037 29 V HN -0.060 8.255 8.190 0.209 0.000 0.433 30 E N 7.793 128.033 120.200 0.066 0.000 2.373 30 E HA 0.254 4.901 4.350 0.148 -0.209 0.263 30 E C -1.945 174.703 176.600 0.080 0.000 1.073 30 E CA -1.471 54.978 56.400 0.083 0.000 0.894 30 E CB 1.057 30.759 29.700 0.003 0.000 1.008 30 E HN 0.406 8.775 8.360 0.015 0.000 0.420 31 V N 1.208 121.238 119.914 0.193 0.000 2.509 31 V HA -0.079 4.087 4.120 0.076 0.000 0.284 31 V C -0.609 175.547 176.094 0.103 0.000 1.047 31 V CA -0.881 61.507 62.300 0.147 0.000 0.952 31 V CB 1.154 33.112 31.823 0.225 0.000 0.988 31 V HN -0.268 8.084 8.190 0.269 0.000 0.469 32 L N 7.737 128.949 121.223 -0.018 0.000 2.115 32 L HA -0.008 4.350 4.340 0.030 0.000 0.200 32 L C 0.386 177.287 176.870 0.051 0.000 1.094 32 L CA 2.115 56.949 54.840 -0.010 0.000 0.769 32 L CB 0.798 42.779 42.059 -0.130 0.000 0.931 32 L HN 0.485 8.570 8.230 -0.069 0.103 0.455 33 D N -4.417 115.959 120.400 -0.040 0.000 2.645 33 D HA 0.232 4.850 4.640 -0.036 0.000 0.228 33 D C -2.234 174.030 176.300 -0.060 0.000 1.148 33 D CA -0.468 53.508 54.000 -0.040 0.000 0.860 33 D CB 3.597 44.389 40.800 -0.013 0.000 1.548 33 D HN -0.807 7.503 8.370 -0.100 0.000 0.460 34 A N 0.840 123.586 122.820 -0.123 0.000 2.280 34 A HA 0.260 4.506 4.320 -0.123 0.000 0.320 34 A C -1.041 176.598 177.584 0.091 0.000 1.366 34 A CA -0.263 51.663 52.037 -0.185 0.000 0.938 34 A CB 0.230 18.860 19.000 -0.615 0.000 1.157 34 A HN 0.487 8.564 8.150 -0.122 0.000 0.536 35 A N 5.967 128.991 122.820 0.339 0.000 1.972 35 A HA 0.123 4.458 4.320 0.025 0.000 0.219 35 A C 0.270 177.857 177.584 0.006 0.000 1.467 35 A CA 0.750 52.874 52.037 0.146 0.000 0.631 35 A CB 0.727 19.883 19.000 0.261 0.000 1.143 35 A HN 0.647 9.144 8.150 0.579 0.000 0.502 36 H N -1.298 117.972 119.070 0.332 0.000 2.529 36 H HA 0.393 5.055 4.556 0.177 0.000 0.348 36 H C -1.446 173.981 175.328 0.165 0.000 1.152 36 H CA -2.368 53.792 56.048 0.187 0.000 1.202 36 H CB 0.854 30.637 29.762 0.035 0.000 1.562 36 H HN -0.535 7.980 8.280 0.392 0.000 0.515 37 P HA -0.220 4.258 4.420 0.096 0.000 0.221 37 P C -0.399 176.740 177.300 -0.269 0.000 1.145 37 P CA 1.999 65.112 63.100 0.021 0.000 0.795 37 P CB 0.105 31.851 31.700 0.077 0.000 0.775 38 L N -5.234 115.910 121.223 -0.132 0.000 2.027 38 L HA -0.157 4.072 4.340 -0.185 0.000 0.206 38 L C -0.349 176.386 176.870 -0.225 0.000 1.074 38 L CA 1.968 56.709 54.840 -0.165 0.000 0.745 38 L CB 0.129 42.127 42.059 -0.102 0.000 0.898 38 L HN -0.212 7.970 8.230 0.005 0.051 0.433 39 R N -6.339 114.077 120.500 -0.141 0.000 2.548 39 R HA 0.363 4.693 4.340 -0.185 -0.101 0.280 39 R C -1.995 174.467 176.300 0.269 0.000 1.061 39 R CA -1.414 54.671 56.100 -0.025 0.000 0.915 39 R CB 2.130 32.502 30.300 0.120 0.000 1.210 39 R HN -0.807 7.443 8.270 -0.034 0.000 0.442 40 W N 0.575 122.036 121.300 0.268 0.000 2.509 40 W HA 0.273 5.148 4.660 0.358 0.000 0.351 40 W C -1.384 175.165 176.519 0.050 0.000 1.107 40 W CA -2.244 55.235 57.345 0.224 0.000 1.264 40 W CB 2.252 31.738 29.460 0.042 0.000 1.312 40 W HN -0.215 8.019 8.180 0.090 0.000 0.608 41 L N 1.293 122.478 121.223 -0.062 0.000 2.360 41 L HA 0.057 3.646 4.340 -1.250 0.000 0.276 41 L C -1.995 174.690 176.870 -0.308 0.000 1.121 41 L CA -0.103 54.300 54.840 -0.727 0.000 0.845 41 L CB 0.568 42.098 42.059 -0.882 0.000 1.143 41 L HN 0.170 8.484 8.230 0.139 0.000 0.452 42 V N 1.050 120.776 119.914 -0.312 0.000 3.007 42 V HA 0.470 4.516 4.120 -0.123 0.000 0.311 42 V C -2.505 173.481 176.094 -0.180 0.000 1.120 42 V CA -2.317 59.888 62.300 -0.158 0.000 0.980 42 V CB 4.246 36.037 31.823 -0.054 0.000 1.033 42 V HN -0.360 7.562 8.190 -0.447 0.000 0.429 43 R N 2.046 122.460 120.500 -0.143 0.000 2.510 43 R HA 0.597 4.986 4.340 -0.120 -0.121 0.294 43 R C -0.640 175.602 176.300 -0.097 0.000 1.056 43 R CA -1.317 54.703 56.100 -0.132 0.000 0.918 43 R CB 3.558 33.760 30.300 -0.163 0.000 1.187 43 R HN -0.123 8.071 8.270 -0.127 0.000 0.437 44 T N 3.546 118.064 114.554 -0.059 0.000 2.906 44 T HA -0.138 4.207 4.350 -0.008 0.000 0.320 44 T C 0.426 175.103 174.700 -0.038 0.000 1.088 44 T CA 0.037 62.121 62.100 -0.027 0.000 1.120 44 T CB 0.647 69.510 68.868 -0.008 0.000 1.000 44 T HN -0.129 8.076 8.240 -0.058 0.000 0.550 45 K N 3.862 124.253 120.400 -0.016 0.000 2.201 45 K HA 0.290 4.578 4.320 -0.053 0.000 0.278 45 K C -1.532 175.061 176.600 -0.011 0.000 1.027 45 K CA -2.111 54.160 56.287 -0.026 0.000 0.909 45 K CB -0.250 32.239 32.500 -0.019 0.000 1.062 45 K HN 0.312 8.570 8.250 0.013 0.000 0.465 46 P HA 0.049 4.519 4.420 -0.005 -0.053 0.278 46 P C -1.273 176.024 177.300 -0.006 0.000 1.238 46 P CA -0.472 62.621 63.100 -0.011 0.000 0.794 46 P CB 0.761 32.451 31.700 -0.017 0.000 0.955 47 T N 2.282 116.837 114.554 0.001 0.000 2.916 47 T HA 0.119 4.468 4.350 -0.003 0.000 0.298 47 T C 0.119 174.821 174.700 0.002 0.000 1.031 47 T CA -1.510 60.591 62.100 0.002 0.000 0.993 47 T CB 1.796 70.670 68.868 0.009 0.000 1.045 47 T HN -0.006 8.236 8.240 0.003 0.000 0.454 48 K N 5.290 125.690 120.400 -0.000 0.000 11.112 48 K HA -0.329 3.991 4.320 -0.001 0.000 0.520 48 K C -0.482 176.117 176.600 -0.001 0.000 0.409 48 K CA 2.557 58.843 56.287 0.000 0.000 1.888 48 K CB -1.034 31.468 32.500 0.003 0.000 0.791 48 K HN 0.765 9.014 8.250 -0.002 0.000 1.246 49 S N -0.182 115.519 115.700 0.001 0.000 2.998 49 S HA 0.072 4.541 4.470 -0.002 0.000 0.256 49 S C -0.557 174.043 174.600 0.000 0.000 0.970 49 S CA 0.041 58.241 58.200 -0.000 0.000 1.238 49 S CB 1.001 64.202 63.200 0.001 0.000 1.170 49 S HN -0.084 8.205 8.310 0.002 0.023 0.663 50 S N 5.533 121.234 115.700 0.001 0.000 2.474 50 S HA 0.250 4.721 4.470 0.002 0.000 0.276 50 S C -2.072 172.527 174.600 -0.002 0.000 1.227 50 S CA -0.893 57.308 58.200 0.002 0.000 1.050 50 S CB 0.231 63.434 63.200 0.006 0.000 0.939 50 S HN -0.394 7.810 8.310 0.002 0.107 0.490 51 P HA -0.023 4.392 4.420 -0.009 0.000 0.268 51 P C -1.024 176.270 177.300 -0.010 0.000 1.205 51 P CA -0.432 62.664 63.100 -0.007 0.000 0.771 51 P CB 0.571 32.268 31.700 -0.004 0.000 0.858 52 S N 3.257 118.946 115.700 -0.018 0.000 2.499 52 S HA -0.103 4.353 4.470 -0.023 0.000 0.275 52 S C -0.031 174.552 174.600 -0.029 0.000 1.257 52 S CA -0.089 58.095 58.200 -0.027 0.000 1.050 52 S CB 0.959 64.133 63.200 -0.042 0.000 0.937 52 S HN -0.125 8.173 8.310 -0.019 0.000 0.490 53 R N 4.218 124.701 120.500 -0.028 0.000 2.604 53 R HA 0.295 4.621 4.340 -0.023 0.000 0.287 53 R C -1.847 174.424 176.300 -0.047 0.000 0.970 53 R CA -1.853 54.231 56.100 -0.026 0.000 0.946 53 R CB 2.161 32.455 30.300 -0.011 0.000 1.127 53 R HN -0.229 8.026 8.270 -0.025 0.000 0.473 54 Q N 2.898 122.666 119.800 -0.054 0.000 2.330 54 Q HA 0.338 4.718 4.340 -0.113 -0.107 0.269 54 Q C -1.479 174.468 176.000 -0.089 0.000 1.022 54 Q CA -1.004 54.740 55.803 -0.098 0.000 0.796 54 Q CB 2.825 31.488 28.738 -0.125 0.000 1.271 54 Q HN 0.289 8.538 8.270 -0.036 0.000 0.450 55 G N 3.205 111.933 108.800 -0.120 0.000 2.718 55 G HA2 0.479 4.452 3.960 0.021 0.000 0.295 55 G HA3 0.479 4.438 3.960 -0.001 0.000 0.295 55 G C -2.089 172.755 174.900 -0.095 0.000 1.421 55 G CA 0.073 45.143 45.100 -0.050 0.000 0.902 55 G HN -0.128 8.076 8.290 -0.144 0.000 0.501 56 W N 1.425 122.737 121.300 0.021 0.000 2.238 56 W HA 0.202 5.017 4.660 0.031 -0.136 0.321 56 W C 0.515 177.020 176.519 -0.023 0.000 1.293 56 W CA 0.602 57.959 57.345 0.020 0.000 1.204 56 W CB 0.699 30.183 29.460 0.041 0.000 1.167 56 W HN -0.361 8.063 8.180 0.407 0.000 0.553 57 V N -2.942 117.054 119.914 0.136 0.000 3.141 57 V HA 0.532 4.590 4.120 -0.104 0.000 0.312 57 V C -2.374 173.688 176.094 -0.052 0.000 1.157 57 V CA -2.927 59.332 62.300 -0.069 0.000 1.041 57 V CB 3.410 35.099 31.823 -0.223 0.000 1.071 57 V HN -0.236 8.053 8.190 0.166 0.000 0.441 58 S N 0.718 116.354 115.700 -0.106 0.000 2.430 58 S HA 0.598 5.005 4.470 -0.105 0.000 0.289 58 S C 0.087 174.602 174.600 -0.141 0.000 1.143 58 S CA -2.860 55.310 58.200 -0.050 0.000 1.067 58 S CB -0.055 63.257 63.200 0.187 0.000 0.964 58 S HN 0.274 8.430 8.310 -0.258 0.000 0.485 59 P HA -0.005 4.225 4.420 -0.317 0.000 0.242 59 P C -0.072 177.048 177.300 -0.301 0.000 1.197 59 P CA 0.964 63.830 63.100 -0.390 0.000 0.765 59 P CB 0.024 31.234 31.700 -0.818 0.000 0.936 60 A N -2.675 119.945 122.820 -0.334 0.000 2.206 60 A HA -0.088 4.026 4.320 -0.343 0.000 0.211 60 A C -0.241 176.984 177.584 -0.598 0.000 1.158 60 A CA 1.713 53.469 52.037 -0.468 0.000 0.761 60 A CB -0.658 17.986 19.000 -0.593 0.000 0.801 60 A HN 0.362 8.249 8.150 -0.299 0.084 0.473 61 Y N -6.997 113.280 120.300 -0.038 0.000 2.626 61 Y HA 0.180 4.743 4.550 0.022 0.000 0.248 61 Y C -1.777 174.126 175.900 0.006 0.000 1.147 61 Y CA -1.163 56.942 58.100 0.008 0.000 1.219 61 Y CB 1.505 40.000 38.460 0.058 0.000 1.279 61 Y HN -0.747 7.409 8.280 -0.076 0.079 0.541 62 L N -0.074 121.193 121.223 0.073 0.000 2.307 62 L HA 0.335 4.919 4.340 0.154 -0.151 0.284 62 L C -0.306 176.695 176.870 0.218 0.000 1.023 62 L CA -0.992 53.913 54.840 0.108 0.000 0.810 62 L CB 1.727 43.744 42.059 -0.070 0.000 1.231 62 L HN -0.917 7.176 8.230 -0.020 0.125 0.423 63 D N 3.783 124.365 120.400 0.303 0.000 2.198 63 D HA 0.257 5.056 4.640 0.266 0.000 0.247 63 D C -0.690 175.806 176.300 0.326 0.000 1.010 63 D CA -0.750 53.419 54.000 0.283 0.000 0.880 63 D CB 2.969 43.865 40.800 0.160 0.000 1.209 63 D HN -0.275 8.257 8.370 0.269 0.000 0.451 64 R N 0.360 120.991 120.500 0.218 0.000 2.484 64 R HA -0.045 4.108 4.340 -0.312 0.000 0.293 64 R C -0.308 175.962 176.300 -0.050 0.000 1.023 64 R CA 1.194 57.283 56.100 -0.019 0.000 1.037 64 R CB 0.255 30.572 30.300 0.028 0.000 0.951 64 R HN 0.339 8.744 8.270 0.225 0.000 0.418 65 R N 4.993 125.404 120.500 -0.148 0.000 2.604 65 R HA 0.200 4.529 4.340 -0.019 0.000 0.281 65 R C -2.565 173.687 176.300 -0.081 0.000 1.020 65 R CA -0.716 55.351 56.100 -0.054 0.000 0.899 65 R CB 3.030 33.350 30.300 0.032 0.000 1.205 65 R HN 0.109 8.177 8.270 -0.338 0.000 0.450 66 L N -0.790 120.405 121.223 -0.047 0.000 2.325 66 L HA 0.429 4.729 4.340 -0.066 0.000 0.278 66 L C -0.171 176.672 176.870 -0.044 0.000 1.023 66 L CA -1.066 53.744 54.840 -0.051 0.000 0.811 66 L CB 1.042 43.075 42.059 -0.043 0.000 1.249 66 L HN 0.041 8.256 8.230 -0.026 0.000 0.431 67 K N 3.735 124.104 120.400 -0.053 0.000 2.090 67 K HA 0.238 4.505 4.320 -0.088 0.000 0.250 67 K C -0.595 175.972 176.600 -0.055 0.000 1.004 67 K CA -0.524 55.721 56.287 -0.069 0.000 0.919 67 K CB 0.396 32.851 32.500 -0.075 0.000 1.045 67 K HN 0.407 8.628 8.250 -0.048 0.000 0.471 68 L N 0.000 121.186 121.223 -0.062 0.000 0.000 68 L HA 0.000 4.317 4.340 -0.038 0.000 0.000 68 L CA 0.000 54.812 54.840 -0.046 0.000 0.000 68 L CB 0.000 42.031 42.059 -0.047 0.000 0.000 68 L HN 0.000 8.181 8.230 -0.082 0.000 0.000