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 1hxv_1_A DATA FIRST_RESID 29 DATA SEQUENCE KLANGDIAII DFTGIVDNKK LASASAQNYE LTIGSNSFIK GFETGLIAMK DATA SEQUENCE VNQKKTLALT FPSDYHVKEL QSKPVTFEVV LKAIK 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 29 K HA 0.000 4.311 4.320 -0.016 0.000 0.191 29 K C 0.000 176.592 176.600 -0.014 0.000 0.988 29 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 29 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 30 L N 5.806 127.019 121.223 -0.017 0.000 2.334 30 L HA 0.216 4.549 4.340 -0.012 0.000 0.286 30 L C -1.822 175.037 176.870 -0.018 0.000 1.108 30 L CA -0.432 54.398 54.840 -0.016 0.000 0.875 30 L CB 0.361 42.410 42.059 -0.017 0.000 1.246 30 L HN 0.123 8.341 8.230 -0.020 0.000 0.439 31 A N 5.920 128.732 122.820 -0.013 0.000 2.336 31 A HA 0.110 4.563 4.320 -0.016 -0.143 0.278 31 A C -0.346 177.232 177.584 -0.010 0.000 1.371 31 A CA -0.862 51.167 52.037 -0.012 0.000 0.842 31 A CB 0.722 19.717 19.000 -0.009 0.000 1.363 31 A HN -0.270 7.874 8.150 -0.011 0.000 0.517 32 N N -2.013 116.684 118.700 -0.006 0.000 2.149 32 N HA -0.354 4.493 4.740 -0.002 -0.108 0.215 32 N C 1.698 177.208 175.510 0.001 0.000 1.357 32 N CA 1.592 54.641 53.050 -0.001 0.000 0.869 32 N CB -0.030 38.459 38.487 0.004 0.000 1.063 32 N HN -0.078 8.299 8.380 -0.005 0.000 0.439 33 G N -2.488 106.315 108.800 0.005 0.000 2.200 33 G HA2 -0.355 3.610 3.960 0.009 0.000 0.267 33 G HA3 -0.355 3.608 3.960 0.005 0.000 0.267 33 G C -0.998 173.905 174.900 0.005 0.000 0.993 33 G CA 0.957 46.060 45.100 0.006 0.000 0.701 33 G HN -0.044 8.251 8.290 0.008 0.000 0.524 34 D N -0.757 119.644 120.400 0.003 0.000 2.450 34 D HA 0.338 4.979 4.640 0.003 0.000 0.238 34 D C -2.061 174.243 176.300 0.005 0.000 1.020 34 D CA -1.483 52.519 54.000 0.002 0.000 1.010 34 D CB 3.378 44.177 40.800 -0.002 0.000 1.342 34 D HN -0.740 7.554 8.370 0.002 0.078 0.530 35 I N -0.023 120.552 120.570 0.007 0.000 2.330 35 I HA 0.325 4.636 4.170 0.021 -0.129 0.289 35 I C -1.393 174.732 176.117 0.014 0.000 1.001 35 I CA -1.621 59.688 61.300 0.015 0.000 1.193 35 I CB 0.840 38.848 38.000 0.014 0.000 1.345 35 I HN -0.244 7.969 8.210 0.005 0.000 0.461 36 A N 8.166 130.997 122.820 0.017 0.000 2.341 36 A HA 0.397 4.722 4.320 0.008 0.000 0.326 36 A C -1.129 176.489 177.584 0.056 0.000 1.402 36 A CA -1.771 50.274 52.037 0.014 0.000 0.957 36 A CB 0.673 19.659 19.000 -0.023 0.000 1.151 36 A HN 0.919 8.983 8.150 0.019 0.098 0.533 37 I N 7.320 127.923 120.570 0.054 0.000 2.366 37 I HA 0.101 4.535 4.170 0.131 -0.186 0.302 37 I C -1.314 174.857 176.117 0.092 0.000 1.194 37 I CA -0.884 60.466 61.300 0.083 0.000 1.667 37 I CB -1.096 36.931 38.000 0.044 0.000 1.501 37 I HN 0.356 8.586 8.210 0.032 0.000 0.776 38 I N 3.217 123.868 120.570 0.136 0.000 2.331 38 I HA 0.474 4.901 4.170 0.073 -0.213 0.292 38 I C -0.755 175.475 176.117 0.188 0.000 0.998 38 I CA -2.361 59.015 61.300 0.126 0.000 1.267 38 I CB 1.361 39.411 38.000 0.083 0.000 1.386 38 I HN -0.190 8.089 8.210 0.174 0.036 0.476 39 D N 7.472 127.940 120.400 0.112 0.000 2.494 39 D HA 0.251 5.190 4.640 0.031 -0.280 0.217 39 D C -0.479 175.877 176.300 0.094 0.000 1.153 39 D CA -0.480 53.558 54.000 0.064 0.000 0.954 39 D CB -0.994 39.827 40.800 0.034 0.000 1.034 39 D HN -0.009 8.409 8.370 0.080 0.000 0.518 40 F N 1.563 121.550 119.950 0.062 0.000 2.391 40 F HA 0.783 5.608 4.527 0.041 -0.273 0.359 40 F C -1.316 174.573 175.800 0.148 0.000 1.122 40 F CA -3.012 55.030 58.000 0.069 0.000 1.120 40 F CB 0.789 39.810 39.000 0.036 0.000 1.142 40 F HN -0.281 8.012 8.300 0.033 0.027 0.483 41 T N 7.150 121.846 114.554 0.237 0.000 2.738 41 T HA 0.137 4.529 4.350 0.071 0.000 0.298 41 T C 0.365 175.306 174.700 0.401 0.000 0.962 41 T CA -0.715 61.503 62.100 0.197 0.000 0.972 41 T CB 0.558 69.501 68.868 0.125 0.000 0.928 41 T HN 0.788 9.046 8.240 0.249 0.131 0.474 42 G N 6.751 115.831 108.800 0.466 0.000 2.734 42 G HA2 0.069 4.511 3.960 0.802 0.000 0.287 42 G HA3 0.069 4.344 3.960 0.578 0.032 0.287 42 G C -1.192 173.875 174.900 0.278 0.000 0.728 42 G CA -0.103 45.328 45.100 0.553 0.000 1.999 42 G HN 0.148 8.627 8.290 0.334 0.011 0.535 43 I N 3.761 124.452 120.570 0.201 0.000 2.337 43 I HA 0.135 4.479 4.170 0.100 -0.114 0.291 43 I C -1.279 174.865 176.117 0.045 0.000 1.046 43 I CA -0.461 60.900 61.300 0.102 0.000 1.324 43 I CB 0.237 38.284 38.000 0.078 0.000 1.409 43 I HN 0.870 9.131 8.210 0.247 0.098 0.494 44 V N 7.950 127.891 119.914 0.045 0.000 2.174 44 V HA 0.004 4.124 4.120 -0.000 0.000 0.259 44 V C -1.326 174.772 176.094 0.006 0.000 1.261 44 V CA -1.011 61.301 62.300 0.020 0.000 1.137 44 V CB -0.064 31.779 31.823 0.034 0.000 1.290 44 V HN 0.933 9.067 8.190 0.058 0.091 0.486 45 D N 8.853 129.248 120.400 -0.009 0.000 3.278 45 D HA -0.386 4.246 4.640 -0.014 0.000 0.233 45 D C -0.834 175.468 176.300 0.002 0.000 1.149 45 D CA 1.539 55.534 54.000 -0.008 0.000 0.957 45 D CB -0.942 39.852 40.800 -0.010 0.000 0.913 45 D HN 0.317 8.673 8.370 -0.022 0.000 0.409 46 N N -3.178 115.526 118.700 0.007 0.000 2.430 46 N HA -0.409 4.339 4.740 0.013 0.000 0.206 46 N C -0.897 174.624 175.510 0.019 0.000 1.257 46 N CA 2.122 55.179 53.050 0.012 0.000 2.683 46 N CB -1.100 37.392 38.487 0.008 0.000 0.842 46 N HN 0.524 8.908 8.380 0.007 0.000 0.455 47 K N 3.112 123.524 120.400 0.020 0.000 2.144 47 K HA 0.010 4.345 4.320 0.024 0.000 0.270 47 K C -1.577 175.047 176.600 0.039 0.000 1.005 47 K CA -0.543 55.759 56.287 0.026 0.000 0.932 47 K CB 1.868 34.381 32.500 0.022 0.000 1.021 47 K HN -0.328 7.823 8.250 0.016 0.108 0.462 48 K N 5.919 126.345 120.400 0.044 0.000 2.394 48 K HA 0.089 4.455 4.320 0.078 0.000 0.260 48 K C -0.734 175.903 176.600 0.061 0.000 0.967 48 K CA -1.248 55.076 56.287 0.062 0.000 0.855 48 K CB 0.594 33.128 32.500 0.058 0.000 1.101 48 K HN 0.097 8.369 8.250 0.036 0.000 0.433 49 L N 4.199 125.469 121.223 0.079 0.000 2.642 49 L HA 0.390 4.761 4.340 0.051 0.000 0.229 49 L C -0.984 175.931 176.870 0.075 0.000 1.179 49 L CA -1.061 53.821 54.840 0.070 0.000 0.834 49 L CB -0.232 41.872 42.059 0.075 0.000 1.515 49 L HN 0.007 8.298 8.230 0.101 0.000 0.512 50 A N -3.211 119.647 122.820 0.064 0.000 2.167 50 A HA 0.171 4.521 4.320 0.050 0.000 0.208 50 A C 2.198 179.826 177.584 0.074 0.000 1.198 50 A CA 1.512 53.583 52.037 0.056 0.000 0.863 50 A CB 0.089 19.113 19.000 0.039 0.000 0.904 50 A HN 0.109 8.293 8.150 0.056 0.000 0.484 51 S N 1.761 117.513 115.700 0.088 0.000 2.363 51 S HA -0.306 4.220 4.470 0.095 0.000 0.218 51 S C 0.945 175.664 174.600 0.199 0.000 1.035 51 S CA 3.124 61.391 58.200 0.111 0.000 1.043 51 S CB -0.372 62.869 63.200 0.068 0.000 0.986 51 S HN 0.077 8.432 8.310 0.075 0.000 0.423 52 A N -2.151 120.852 122.820 0.304 0.000 2.291 52 A HA -0.037 4.681 4.320 0.663 0.000 0.220 52 A C -1.096 176.719 177.584 0.385 0.000 1.262 52 A CA -0.186 52.205 52.037 0.591 0.000 0.867 52 A CB -0.554 19.015 19.000 0.950 0.000 0.888 52 A HN 0.249 8.552 8.150 0.256 0.000 0.487 53 S N 0.489 116.255 115.700 0.110 0.000 2.642 53 S HA 0.004 4.623 4.470 -0.038 -0.172 0.309 53 S C -1.329 173.102 174.600 -0.283 0.000 1.125 53 S CA -0.327 57.838 58.200 -0.059 0.000 1.055 53 S CB -0.862 62.347 63.200 0.015 0.000 1.157 53 S HN -0.750 7.403 8.310 0.128 0.234 0.513 54 A N 8.021 130.373 122.820 -0.780 0.000 2.331 54 A HA 0.327 4.458 4.320 -0.314 0.000 0.320 54 A C -2.032 175.309 177.584 -0.405 0.000 1.138 54 A CA -1.401 50.210 52.037 -0.711 0.000 0.790 54 A CB 2.920 21.186 19.000 -1.223 0.000 1.206 54 A HN 0.977 8.341 8.150 -1.133 0.106 0.470 55 Q N 1.276 120.999 119.800 -0.129 0.000 3.014 55 Q HA -0.055 4.259 4.340 -0.045 0.000 0.208 55 Q C 0.346 176.372 176.000 0.044 0.000 1.154 55 Q CA -0.198 55.585 55.803 -0.034 0.000 0.459 55 Q CB 1.742 30.473 28.738 -0.012 0.000 5.395 55 Q HN 0.409 8.633 8.270 -0.076 0.000 0.328 56 N N 0.545 119.273 118.700 0.046 0.000 2.526 56 N HA -0.292 4.610 4.740 0.074 -0.116 0.302 56 N C -1.174 174.391 175.510 0.092 0.000 1.232 56 N CA -0.076 53.011 53.050 0.061 0.000 1.127 56 N CB -2.061 36.441 38.487 0.025 0.000 1.476 56 N HN 0.151 8.531 8.380 0.024 0.015 0.498 57 Y N 3.285 123.604 120.300 0.032 0.000 2.477 57 Y HA -0.035 4.541 4.550 0.045 0.000 0.349 57 Y C -1.459 174.475 175.900 0.058 0.000 0.977 57 Y CA -1.541 56.596 58.100 0.062 0.000 1.214 57 Y CB 1.250 39.791 38.460 0.134 0.000 1.124 57 Y HN 0.368 8.777 8.280 0.261 0.028 0.521 58 E N 8.187 128.324 120.200 -0.105 0.000 1.833 58 E HA -0.189 4.188 4.350 0.046 0.000 0.258 58 E C -1.047 175.597 176.600 0.073 0.000 1.257 58 E CA 0.374 56.757 56.400 -0.029 0.000 1.003 58 E CB -1.436 28.206 29.700 -0.097 0.000 1.068 58 E HN 0.315 8.505 8.360 -0.282 0.000 0.422 59 L N 3.877 125.262 121.223 0.269 0.000 2.379 59 L HA 0.237 4.831 4.340 0.424 0.000 0.269 59 L C -0.906 176.027 176.870 0.105 0.000 1.084 59 L CA -1.464 53.541 54.840 0.274 0.000 0.802 59 L CB 2.864 44.991 42.059 0.113 0.000 1.175 59 L HN -0.092 8.161 8.230 0.238 0.119 0.448 60 T N 4.541 119.150 114.554 0.092 0.000 2.788 60 T HA 0.229 4.715 4.350 0.037 -0.114 0.296 60 T C -0.653 174.066 174.700 0.031 0.000 1.009 60 T CA -0.476 61.655 62.100 0.051 0.000 0.949 60 T CB 0.191 69.093 68.868 0.056 0.000 0.946 60 T HN 0.309 8.630 8.240 0.135 0.000 0.453 61 I N 1.140 121.715 120.570 0.008 0.000 2.294 61 I HA 0.035 4.381 4.170 0.001 -0.175 0.295 61 I C -1.166 174.958 176.117 0.013 0.000 1.098 61 I CA -0.722 60.578 61.300 0.000 0.000 1.277 61 I CB -1.675 36.313 38.000 -0.019 0.000 1.434 61 I HN 0.914 9.025 8.210 0.006 0.102 0.498 62 G N 6.639 115.454 108.800 0.025 0.000 2.240 62 G HA2 -0.189 3.786 3.960 0.024 0.000 0.181 62 G HA3 -0.189 3.782 3.960 0.018 0.000 0.181 62 G C -0.559 174.359 174.900 0.030 0.000 1.028 62 G CA -0.106 45.009 45.100 0.024 0.000 0.760 62 G HN -0.022 8.456 8.290 0.035 -0.167 0.508 63 S N -0.959 114.766 115.700 0.042 0.000 2.511 63 S HA 0.046 4.535 4.470 0.033 0.000 0.214 63 S C 0.723 175.348 174.600 0.043 0.000 0.997 63 S CA -0.323 57.903 58.200 0.043 0.000 0.908 63 S CB 1.687 64.921 63.200 0.056 0.000 0.803 63 S HN -0.510 7.830 8.310 0.051 0.000 0.504 64 N N -0.677 118.054 118.700 0.052 0.000 2.776 64 N HA -0.279 4.494 4.740 0.055 0.000 0.250 64 N C -0.598 174.934 175.510 0.037 0.000 1.112 64 N CA 1.366 54.444 53.050 0.045 0.000 0.733 64 N CB -1.102 37.402 38.487 0.028 0.000 1.097 64 N HN 0.345 8.760 8.380 0.059 0.000 0.558 65 S N -2.051 113.686 115.700 0.061 0.000 2.492 65 S HA -0.014 4.436 4.470 -0.032 0.000 0.218 65 S C -0.117 174.465 174.600 -0.030 0.000 1.016 65 S CA 1.299 59.509 58.200 0.017 0.000 0.916 65 S CB 1.610 64.841 63.200 0.051 0.000 0.791 65 S HN -0.377 7.958 8.310 0.095 0.032 0.513 66 F N 1.865 121.751 119.950 -0.106 0.000 2.403 66 F HA 0.039 4.414 4.527 -0.254 0.000 0.326 66 F C -0.258 175.491 175.800 -0.085 0.000 1.081 66 F CA -0.508 57.393 58.000 -0.166 0.000 1.041 66 F CB 1.978 40.873 39.000 -0.175 0.000 1.234 66 F HN -0.799 7.645 8.300 0.239 0.000 0.503 67 I N -2.616 117.961 120.570 0.011 0.000 3.161 67 I HA 0.013 4.214 4.170 0.052 0.000 0.284 67 I C -0.781 175.439 176.117 0.172 0.000 1.252 67 I CA -0.006 61.352 61.300 0.097 0.000 1.374 67 I CB 0.735 38.828 38.000 0.154 0.000 1.359 67 I HN -0.109 7.968 8.210 -0.220 0.000 0.606 68 K N 1.428 121.906 120.400 0.130 0.000 2.349 68 K HA -0.144 4.243 4.320 0.112 0.000 0.288 68 K C 0.342 177.017 176.600 0.124 0.000 1.058 68 K CA 0.500 56.854 56.287 0.112 0.000 0.953 68 K CB -0.698 31.847 32.500 0.075 0.000 0.997 68 K HN 0.127 8.443 8.250 0.110 0.000 0.477 69 G N 4.070 112.941 108.800 0.117 0.000 2.278 69 G HA2 -0.257 3.732 3.960 0.049 0.000 0.210 69 G HA3 -0.257 3.757 3.960 0.091 0.000 0.210 69 G C -0.234 174.725 174.900 0.099 0.000 1.000 69 G CA -0.212 44.942 45.100 0.090 0.000 0.635 69 G HN -0.093 8.263 8.290 0.109 0.000 0.495 70 F N 2.773 122.733 119.950 0.017 0.000 2.084 70 F HA -0.081 4.406 4.527 -0.067 0.000 0.283 70 F C 0.030 175.737 175.800 -0.155 0.000 1.141 70 F CA 2.848 60.813 58.000 -0.058 0.000 1.146 70 F CB 0.757 39.773 39.000 0.028 0.000 1.035 70 F HN -0.920 7.501 8.300 0.324 0.073 0.485 71 E N -1.950 118.379 120.200 0.216 0.000 2.169 71 E HA -0.545 3.732 4.350 -0.122 0.000 0.202 71 E C 2.182 178.745 176.600 -0.062 0.000 1.016 71 E CA 3.669 60.061 56.400 -0.013 0.000 0.817 71 E CB -0.118 29.593 29.700 0.018 0.000 0.736 71 E HN 0.197 8.809 8.360 0.421 0.000 0.462 72 T N -3.372 111.172 114.554 -0.018 0.000 2.674 72 T HA -0.309 4.025 4.350 -0.027 0.000 0.265 72 T C 1.977 176.634 174.700 -0.072 0.000 1.039 72 T CA 4.073 66.155 62.100 -0.030 0.000 1.150 72 T CB -0.508 68.360 68.868 -0.001 0.000 0.864 72 T HN 0.163 8.410 8.240 0.037 0.016 0.427 73 G N 0.873 109.610 108.800 -0.105 0.000 2.517 73 G HA2 -0.208 3.699 3.960 -0.088 0.000 0.222 73 G HA3 -0.208 3.650 3.960 -0.169 0.000 0.222 73 G C 0.918 175.727 174.900 -0.152 0.000 1.109 73 G CA 1.889 46.910 45.100 -0.132 0.000 0.746 73 G HN -0.404 7.831 8.290 -0.093 0.000 0.576 74 L N -1.378 119.733 121.223 -0.187 0.000 2.249 74 L HA 0.052 4.304 4.340 -0.148 0.000 0.207 74 L C 2.014 178.827 176.870 -0.095 0.000 1.090 74 L CA 0.755 55.499 54.840 -0.159 0.000 0.802 74 L CB -0.185 41.752 42.059 -0.205 0.000 0.947 74 L HN -0.832 7.126 8.230 -0.207 0.148 0.453 75 I N -3.343 117.180 120.570 -0.079 0.000 3.111 75 I HA 0.070 4.385 4.170 -0.045 -0.171 0.272 75 I C 1.051 177.145 176.117 -0.039 0.000 1.268 75 I CA 2.253 63.524 61.300 -0.049 0.000 1.467 75 I CB -0.401 37.578 38.000 -0.036 0.000 1.087 75 I HN -0.373 7.669 8.210 -0.089 0.114 0.467 76 A N -0.237 122.556 122.820 -0.045 0.000 2.072 76 A HA -0.034 4.270 4.320 -0.027 0.000 0.216 76 A C -0.908 176.656 177.584 -0.033 0.000 1.156 76 A CA 1.725 53.741 52.037 -0.035 0.000 0.701 76 A CB 0.278 19.257 19.000 -0.035 0.000 0.816 76 A HN -0.240 7.825 8.150 -0.058 0.050 0.458 77 M N -3.514 116.063 119.600 -0.040 0.000 2.753 77 M HA 0.247 4.710 4.480 -0.027 0.000 0.299 77 M C -0.933 175.350 176.300 -0.029 0.000 1.219 77 M CA -1.594 53.686 55.300 -0.033 0.000 0.900 77 M CB 3.482 36.059 32.600 -0.038 0.000 1.628 77 M HN -0.767 7.461 8.290 -0.050 0.032 0.502 78 K N -0.390 119.997 120.400 -0.022 0.000 2.829 78 K HA -0.114 4.195 4.320 -0.017 0.000 0.302 78 K C -1.139 175.450 176.600 -0.018 0.000 1.028 78 K CA 0.341 56.618 56.287 -0.017 0.000 1.054 78 K CB -0.108 32.384 32.500 -0.013 0.000 1.279 78 K HN 0.071 8.309 8.250 -0.021 0.000 0.485 79 V N -1.046 118.860 119.914 -0.013 0.000 2.966 79 V HA 0.208 4.526 4.120 -0.013 -0.206 0.317 79 V C 0.567 176.657 176.094 -0.007 0.000 1.070 79 V CA -1.581 60.713 62.300 -0.010 0.000 1.008 79 V CB 1.496 33.316 31.823 -0.006 0.000 1.070 79 V HN -0.323 7.861 8.190 -0.010 0.000 0.457 80 N N -0.373 118.325 118.700 -0.004 0.000 2.741 80 N HA -0.411 4.330 4.740 0.002 0.000 0.251 80 N C -1.486 174.022 175.510 -0.003 0.000 1.112 80 N CA 1.492 54.541 53.050 -0.001 0.000 0.750 80 N CB -0.198 38.288 38.487 -0.001 0.000 1.119 80 N HN 0.612 8.891 8.380 -0.003 0.100 0.561 81 Q N -1.465 118.330 119.800 -0.008 0.000 2.245 81 Q HA 0.150 4.485 4.340 -0.008 0.000 0.256 81 Q C -1.486 174.508 176.000 -0.010 0.000 0.942 81 Q CA -1.109 54.687 55.803 -0.011 0.000 0.896 81 Q CB 2.307 31.035 28.738 -0.018 0.000 1.272 81 Q HN -0.808 7.419 8.270 -0.011 0.037 0.442 82 K N 4.076 124.472 120.400 -0.006 0.000 2.219 82 K HA -0.012 4.310 4.320 0.004 0.000 0.280 82 K C -0.371 176.224 176.600 -0.009 0.000 1.104 82 K CA -0.093 56.194 56.287 -0.001 0.000 0.925 82 K CB 0.009 32.512 32.500 0.006 0.000 1.261 82 K HN 0.442 8.689 8.250 -0.006 0.000 0.445 83 K N 9.233 129.621 120.400 -0.019 0.000 2.265 83 K HA 0.214 4.515 4.320 -0.032 0.000 0.242 83 K C -1.000 175.591 176.600 -0.016 0.000 1.137 83 K CA -1.011 55.255 56.287 -0.036 0.000 1.082 83 K CB -0.510 31.941 32.500 -0.081 0.000 1.731 83 K HN 0.996 9.133 8.250 -0.018 0.102 0.392 84 T N 7.735 122.292 114.554 0.004 0.000 4.313 84 T HA -0.042 4.533 4.350 0.055 -0.192 0.272 84 T C -0.999 173.709 174.700 0.013 0.000 1.298 84 T CA 0.922 63.038 62.100 0.026 0.000 1.124 84 T CB -0.836 68.047 68.868 0.025 0.000 1.352 84 T HN -0.147 8.092 8.240 -0.001 0.000 1.013 85 L N 3.435 124.663 121.223 0.010 0.000 2.312 85 L HA 0.222 4.551 4.340 -0.018 0.000 0.281 85 L C -1.772 175.092 176.870 -0.010 0.000 1.070 85 L CA -0.942 53.893 54.840 -0.009 0.000 0.805 85 L CB 2.229 44.268 42.059 -0.033 0.000 1.174 85 L HN -0.448 7.731 8.230 0.012 0.058 0.434 86 A N 6.439 129.230 122.820 -0.048 0.000 2.922 86 A HA 0.026 4.359 4.320 -0.144 -0.100 0.298 86 A C -1.408 176.090 177.584 -0.143 0.000 1.588 86 A CA -0.722 51.251 52.037 -0.106 0.000 1.288 86 A CB -1.095 17.857 19.000 -0.081 0.000 1.130 86 A HN 0.266 8.392 8.150 -0.039 0.000 0.557 87 L N 3.412 124.504 121.223 -0.220 0.000 2.399 87 L HA 0.275 4.556 4.340 -0.099 0.000 0.265 87 L C -1.025 175.619 176.870 -0.377 0.000 1.089 87 L CA -0.987 53.737 54.840 -0.193 0.000 0.802 87 L CB 2.932 45.030 42.059 0.064 0.000 1.180 87 L HN -0.593 7.473 8.230 -0.273 0.000 0.454 88 T N 2.315 116.732 114.554 -0.228 0.000 2.849 88 T HA 0.014 4.324 4.350 -0.235 -0.100 0.276 88 T C -1.216 173.311 174.700 -0.288 0.000 0.971 88 T CA -0.235 61.739 62.100 -0.210 0.000 0.949 88 T CB 1.101 69.931 68.868 -0.063 0.000 1.093 88 T HN -0.248 7.923 8.240 -0.116 0.000 0.545 89 F N 0.579 120.490 119.950 -0.064 0.000 2.445 89 F HA 0.351 4.859 4.527 -0.031 0.000 0.348 89 F C -1.838 173.953 175.800 -0.016 0.000 1.125 89 F CA -2.887 55.064 58.000 -0.081 0.000 0.983 89 F CB 1.322 40.188 39.000 -0.223 0.000 1.198 89 F HN 0.171 8.458 8.300 0.071 0.055 0.436 90 P HA 0.373 4.920 4.420 0.132 -0.048 0.276 90 P C 0.327 177.741 177.300 0.190 0.000 1.252 90 P CA -0.735 62.476 63.100 0.185 0.000 0.802 90 P CB 1.507 33.308 31.700 0.169 0.000 1.035 91 S N 0.866 116.641 115.700 0.124 0.000 2.400 91 S HA -0.374 4.153 4.470 0.096 0.000 0.232 91 S C 0.868 175.541 174.600 0.122 0.000 1.025 91 S CA 3.727 61.988 58.200 0.102 0.000 0.993 91 S CB -0.419 62.819 63.200 0.063 0.000 0.808 91 S HN 0.392 8.762 8.310 0.100 0.000 0.478 92 D N -0.628 119.843 120.400 0.118 0.000 2.254 92 D HA -0.215 4.465 4.640 0.066 0.000 0.201 92 D C -0.015 176.345 176.300 0.101 0.000 0.998 92 D CA 1.843 55.895 54.000 0.088 0.000 0.885 92 D CB 0.072 40.906 40.800 0.058 0.000 0.915 92 D HN 0.202 8.620 8.370 0.113 0.019 0.460 93 Y N -0.724 119.594 120.300 0.030 0.000 2.805 93 Y HA -0.371 4.159 4.550 -0.034 0.000 0.337 93 Y C 0.647 176.588 175.900 0.067 0.000 1.252 93 Y CA 1.297 59.403 58.100 0.010 0.000 1.515 93 Y CB 0.642 39.094 38.460 -0.013 0.000 1.305 93 Y HN -0.717 7.616 8.280 0.324 0.142 0.600 94 H N 2.839 121.847 119.070 -0.103 0.000 2.489 94 H HA -0.176 4.347 4.556 -0.056 0.000 0.293 94 H C -0.200 175.140 175.328 0.019 0.000 1.066 94 H CA 0.982 56.996 56.048 -0.057 0.000 1.305 94 H CB -0.076 29.618 29.762 -0.113 0.000 1.386 94 H HN 0.085 8.250 8.280 -0.190 0.000 0.551 95 V N -3.157 116.878 119.914 0.203 0.000 2.439 95 V HA -0.006 4.138 4.120 0.039 0.000 0.282 95 V C 0.069 176.179 176.094 0.028 0.000 1.039 95 V CA -1.455 60.894 62.300 0.081 0.000 0.913 95 V CB 0.900 32.751 31.823 0.046 0.000 0.983 95 V HN -0.565 7.801 8.190 0.361 0.040 0.460 96 K N 8.021 128.417 120.400 -0.007 0.000 2.113 96 K HA -0.392 4.078 4.320 -0.002 -0.151 0.208 96 K C 1.397 177.974 176.600 -0.039 0.000 1.047 96 K CA 3.389 59.666 56.287 -0.016 0.000 0.928 96 K CB -0.091 32.396 32.500 -0.022 0.000 0.716 96 K HN 0.448 8.690 8.250 -0.012 0.000 0.446 97 E N -2.287 117.870 120.200 -0.072 0.000 2.051 97 E HA -0.245 4.061 4.350 -0.073 0.000 0.192 97 E C 1.752 178.244 176.600 -0.179 0.000 0.991 97 E CA 2.433 58.767 56.400 -0.110 0.000 0.799 97 E CB -0.764 28.859 29.700 -0.128 0.000 0.748 97 E HN 0.254 8.563 8.360 -0.064 0.012 0.449 98 L N -3.835 117.196 121.223 -0.320 0.000 2.747 98 L HA 0.021 4.037 4.340 -0.539 0.000 0.248 98 L C 0.852 177.643 176.870 -0.131 0.000 1.191 98 L CA -0.822 53.678 54.840 -0.567 0.000 1.003 98 L CB -2.239 38.893 42.059 -1.546 0.000 1.235 98 L HN -0.687 7.379 8.230 -0.274 0.000 0.426 99 Q N -2.124 117.660 119.800 -0.026 0.000 2.204 99 Q HA -0.061 4.545 4.340 0.101 -0.205 0.198 99 Q C 0.128 176.169 176.000 0.067 0.000 0.946 99 Q CA 2.151 57.985 55.803 0.053 0.000 0.859 99 Q CB 1.384 30.141 28.738 0.033 0.000 0.946 99 Q HN -0.716 7.380 8.270 -0.059 0.138 0.474 100 S N -3.694 112.033 115.700 0.045 0.000 2.472 100 S HA 0.140 4.737 4.470 0.067 -0.087 0.191 100 S C -1.485 173.147 174.600 0.053 0.000 1.244 100 S CA -0.496 57.734 58.200 0.051 0.000 1.227 100 S CB 0.006 63.223 63.200 0.027 0.000 1.381 100 S HN -0.893 7.424 8.310 0.012 0.000 0.394 101 K N 2.542 123.012 120.400 0.117 0.000 2.507 101 K HA 0.408 4.765 4.320 0.061 0.000 0.253 101 K C -2.394 174.285 176.600 0.131 0.000 0.969 101 K CA -3.328 53.040 56.287 0.134 0.000 0.908 101 K CB 2.244 34.824 32.500 0.134 0.000 1.127 101 K HN -0.723 7.642 8.250 0.191 0.000 0.437 102 P HA -0.036 4.306 4.420 -0.129 0.000 0.268 102 P C -1.540 175.682 177.300 -0.130 0.000 1.485 102 P CA -0.322 62.731 63.100 -0.079 0.000 1.102 102 P CB -0.464 31.205 31.700 -0.052 0.000 1.501 103 V N 4.170 123.903 119.914 -0.302 0.000 2.837 103 V HA 0.117 4.138 4.120 -0.166 0.000 0.310 103 V C -0.654 175.155 176.094 -0.475 0.000 1.059 103 V CA -3.022 59.055 62.300 -0.372 0.000 1.004 103 V CB 2.909 34.433 31.823 -0.500 0.000 1.045 103 V HN 0.341 8.259 8.190 -0.454 0.000 0.465 104 T N 6.333 120.715 114.554 -0.287 0.000 2.781 104 T HA 0.161 4.403 4.350 -0.180 0.000 0.305 104 T C -1.323 173.345 174.700 -0.053 0.000 1.001 104 T CA -0.586 61.417 62.100 -0.161 0.000 0.950 104 T CB -0.219 68.620 68.868 -0.049 0.000 0.955 104 T HN 0.899 8.926 8.240 -0.183 0.103 0.471 105 F N 6.734 126.697 119.950 0.021 0.000 2.404 105 F HA 0.223 5.004 4.527 0.190 -0.140 0.358 105 F C -0.705 175.123 175.800 0.047 0.000 1.120 105 F CA -2.799 55.247 58.000 0.078 0.000 1.144 105 F CB 0.520 39.517 39.000 -0.006 0.000 1.133 105 F HN 0.801 9.064 8.300 -0.062 0.000 0.495 106 E N 5.843 126.233 120.200 0.316 0.000 1.998 106 E HA 0.211 4.633 4.350 0.119 0.000 0.257 106 E C -0.910 175.790 176.600 0.168 0.000 1.038 106 E CA -1.707 54.797 56.400 0.174 0.000 0.869 106 E CB -0.109 29.672 29.700 0.134 0.000 1.135 106 E HN 0.533 9.024 8.360 0.410 0.115 0.430 107 V N 6.890 126.860 119.914 0.093 0.000 2.368 107 V HA 0.085 4.429 4.120 0.160 -0.128 0.266 107 V C -1.513 174.592 176.094 0.019 0.000 1.045 107 V CA -0.652 61.677 62.300 0.048 0.000 0.899 107 V CB 0.375 32.104 31.823 -0.157 0.000 1.006 107 V HN 0.795 8.926 8.190 0.054 0.091 0.470 108 V N 8.946 128.888 119.914 0.046 0.000 2.326 108 V HA -0.075 4.190 4.120 0.014 -0.136 0.249 108 V C -0.222 175.880 176.094 0.014 0.000 1.114 108 V CA -0.478 61.837 62.300 0.025 0.000 1.028 108 V CB -0.042 31.801 31.823 0.032 0.000 1.170 108 V HN 0.632 8.718 8.190 0.079 0.152 0.494 109 L N 9.389 130.606 121.223 -0.010 0.000 2.985 109 L HA -0.244 4.077 4.340 -0.031 0.000 0.292 109 L C -1.519 175.347 176.870 -0.006 0.000 1.329 109 L CA 0.839 55.666 54.840 -0.021 0.000 1.201 109 L CB -1.158 40.880 42.059 -0.036 0.000 1.455 109 L HN 0.884 9.033 8.230 -0.018 0.070 0.432 110 K N 2.898 123.303 120.400 0.009 0.000 2.185 110 K HA 0.199 4.522 4.320 0.005 0.000 0.269 110 K C -2.069 174.538 176.600 0.012 0.000 0.987 110 K CA -1.117 55.177 56.287 0.012 0.000 0.865 110 K CB 2.260 34.772 32.500 0.020 0.000 1.090 110 K HN -0.100 8.140 8.250 0.019 0.021 0.450 111 A N 3.651 126.474 122.820 0.005 0.000 2.359 111 A HA 0.210 4.698 4.320 0.010 -0.163 0.303 111 A C -2.245 175.341 177.584 0.004 0.000 1.066 111 A CA -1.164 50.875 52.037 0.004 0.000 0.730 111 A CB 2.979 21.977 19.000 -0.004 0.000 1.211 111 A HN 0.308 8.460 8.150 0.002 0.000 0.439 112 I N 2.071 122.644 120.570 0.006 0.000 2.404 112 I HA 0.171 4.342 4.170 0.001 0.000 0.293 112 I C -0.984 175.134 176.117 0.002 0.000 0.992 112 I CA -2.014 59.288 61.300 0.002 0.000 1.149 112 I CB 2.498 40.498 38.000 0.001 0.000 1.315 112 I HN 0.084 8.301 8.210 0.010 0.000 0.446 113 K N 0.000 120.400 120.400 -0.000 0.000 2.780 113 K HA 0.000 4.321 4.320 0.001 0.000 0.191 113 K CA 0.000 56.287 56.287 0.000 0.000 0.838 113 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 113 K HN 0.000 8.250 8.250 -0.001 0.000 0.543