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 2kff_1_A DATA FIRST_RESID 35 DATA SEQUENCE GPLGSDDVEW VVGKDKPTYD EIFYTLSPVN GKITGANAKK EMVKSKLPNT DATA SEQUENCE VLGKIWKLAD VDKDGLLDDE EFALANHLIK VKLEGHELPA DLPPHLVPPS DATA SEQUENCE KRRHE 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 35 G HA2 0.000 nan 3.960 nan 0.000 0.244 35 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 35 G C 0.000 174.897 174.900 -0.004 0.000 0.946 35 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 36 P HA 0.019 4.436 4.420 -0.005 0.000 0.214 36 P C -0.024 177.272 177.300 -0.007 0.000 1.162 36 P CA 0.935 64.032 63.100 -0.006 0.000 0.874 36 P CB 0.383 32.080 31.700 -0.005 0.000 0.784 37 L N -3.950 117.269 121.223 -0.008 0.000 2.670 37 L HA 0.119 4.452 4.340 -0.011 0.000 0.177 37 L C 2.029 178.894 176.870 -0.008 0.000 1.181 37 L CA 0.274 55.108 54.840 -0.010 0.000 0.856 37 L CB 0.415 42.467 42.059 -0.012 0.000 1.205 37 L HN -0.210 8.016 8.230 -0.006 0.000 0.506 38 G N -2.239 106.557 108.800 -0.007 0.000 2.812 38 G HA2 -0.411 3.546 3.960 -0.005 0.000 0.219 38 G HA3 -0.411 3.545 3.960 -0.006 0.000 0.219 38 G C 0.846 175.742 174.900 -0.006 0.000 1.275 38 G CA 1.198 46.294 45.100 -0.006 0.000 0.769 38 G HN 0.424 8.710 8.290 -0.006 0.000 0.527 39 S N 1.497 117.192 115.700 -0.008 0.000 2.338 39 S HA -0.133 4.333 4.470 -0.007 0.000 0.218 39 S C 0.183 174.778 174.600 -0.009 0.000 1.032 39 S CA 1.931 60.126 58.200 -0.009 0.000 0.999 39 S CB 0.019 63.211 63.200 -0.012 0.000 0.905 39 S HN -0.168 8.049 8.310 -0.009 0.087 0.439 40 D N 2.045 122.437 120.400 -0.012 0.000 2.479 40 D HA 0.076 4.711 4.640 -0.009 0.000 0.218 40 D C -1.337 174.959 176.300 -0.007 0.000 1.131 40 D CA 0.229 54.222 54.000 -0.011 0.000 0.916 40 D CB 0.034 40.822 40.800 -0.020 0.000 1.022 40 D HN -0.268 8.094 8.370 -0.014 0.000 0.515 41 D N 5.627 126.026 120.400 -0.001 0.000 2.634 41 D HA 0.118 4.759 4.640 0.003 0.000 0.318 41 D C -1.183 175.123 176.300 0.011 0.000 1.226 41 D CA -0.328 53.674 54.000 0.003 0.000 0.899 41 D CB 0.341 41.141 40.800 0.001 0.000 1.025 41 D HN 0.075 8.444 8.370 -0.000 0.000 0.501 42 V N 0.665 120.589 119.914 0.017 0.000 2.567 42 V HA 0.141 4.281 4.120 0.034 0.000 0.289 42 V C -0.838 175.290 176.094 0.056 0.000 1.049 42 V CA -0.928 61.393 62.300 0.036 0.000 0.969 42 V CB 1.376 33.222 31.823 0.037 0.000 0.995 42 V HN -0.263 7.933 8.190 0.011 0.000 0.471 43 E N 6.326 126.572 120.200 0.077 0.000 2.220 43 E HA 0.140 4.554 4.350 0.106 0.000 0.256 43 E C -1.468 175.241 176.600 0.182 0.000 0.881 43 E CA -1.686 54.774 56.400 0.099 0.000 0.766 43 E CB 0.539 30.266 29.700 0.045 0.000 1.187 43 E HN 0.049 8.451 8.360 0.069 0.000 0.419 44 W N 7.713 129.007 121.300 -0.010 0.000 2.529 44 W HA -0.072 4.596 4.660 0.013 0.000 0.319 44 W C 1.002 177.495 176.519 -0.044 0.000 1.362 44 W CA -1.672 55.664 57.345 -0.016 0.000 1.348 44 W CB 0.108 29.549 29.460 -0.031 0.000 1.403 44 W HN 0.611 8.978 8.180 0.311 0.000 0.519 45 V N 8.989 128.818 119.914 -0.141 0.000 2.453 45 V HA -0.422 3.611 4.120 -0.144 0.000 0.252 45 V C 1.355 177.104 176.094 -0.574 0.000 1.068 45 V CA 3.349 65.483 62.300 -0.277 0.000 1.070 45 V CB -0.768 30.948 31.823 -0.177 0.000 0.664 45 V HN 0.071 8.295 8.190 0.057 0.000 0.461 46 V N -2.084 117.181 119.914 -1.080 0.000 2.809 46 V HA -0.212 3.457 4.120 -0.752 0.000 0.256 46 V C 2.139 177.806 176.094 -0.710 0.000 1.080 46 V CA 2.068 63.726 62.300 -1.070 0.000 1.102 46 V CB -1.552 29.323 31.823 -1.579 0.000 0.705 46 V HN 0.056 7.353 8.190 -1.437 0.031 0.475 47 G N -1.733 106.728 108.800 -0.566 0.000 2.559 47 G HA2 -0.147 3.729 3.960 -0.141 0.000 0.216 47 G HA3 -0.147 3.834 3.960 0.034 0.000 0.216 47 G C -0.127 174.699 174.900 -0.123 0.000 1.126 47 G CA 1.250 46.250 45.100 -0.167 0.000 0.778 47 G HN 0.122 7.873 8.290 -0.612 0.171 0.543 48 K N -2.273 118.031 120.400 -0.161 0.000 2.356 48 K HA 0.066 4.340 4.320 -0.076 0.000 0.195 48 K C -0.062 176.456 176.600 -0.137 0.000 1.037 48 K CA 1.055 57.277 56.287 -0.108 0.000 1.014 48 K CB 0.782 33.235 32.500 -0.078 0.000 0.815 48 K HN -0.768 7.281 8.250 -0.228 0.063 0.507 49 D N -1.371 118.904 120.400 -0.209 0.000 2.760 49 D HA 0.174 4.654 4.640 -0.267 0.000 0.314 49 D C -1.085 174.827 176.300 -0.647 0.000 1.464 49 D CA -1.092 52.708 54.000 -0.334 0.000 0.797 49 D CB 0.263 40.924 40.800 -0.232 0.000 1.149 49 D HN -0.551 7.534 8.370 -0.231 0.146 0.455 50 K N 1.315 121.492 120.400 -0.373 0.000 2.044 50 K HA -0.040 4.131 4.320 -0.248 0.000 0.204 50 K C -1.066 175.410 176.600 -0.207 0.000 1.049 50 K CA 4.462 60.588 56.287 -0.267 0.000 0.945 50 K CB -1.554 30.875 32.500 -0.118 0.000 0.724 50 K HN 0.178 8.217 8.250 -0.251 0.060 0.440 51 P HA -0.132 4.312 4.420 0.039 0.000 0.218 51 P C 1.537 178.807 177.300 -0.051 0.000 1.146 51 P CA 2.665 65.739 63.100 -0.043 0.000 0.813 51 P CB -0.754 30.922 31.700 -0.041 0.000 0.778 52 T N 0.977 115.400 114.554 -0.218 0.000 2.809 52 T HA -0.189 4.134 4.350 -0.045 0.000 0.260 52 T C 1.933 176.622 174.700 -0.018 0.000 1.039 52 T CA 4.830 66.829 62.100 -0.169 0.000 1.141 52 T CB -0.397 68.292 68.868 -0.299 0.000 0.869 52 T HN -0.431 7.551 8.240 -0.368 0.037 0.437 53 Y N -0.298 120.045 120.300 0.072 0.000 2.439 53 Y HA 0.038 4.645 4.550 0.094 0.000 0.292 53 Y C 2.350 178.406 175.900 0.260 0.000 1.130 53 Y CA -0.478 57.676 58.100 0.089 0.000 1.254 53 Y CB -1.591 36.836 38.460 -0.055 0.000 1.000 53 Y HN -0.780 7.038 8.280 -0.770 0.000 0.554 54 D N -0.144 120.436 120.400 0.300 0.000 2.123 54 D HA -0.293 4.539 4.640 0.320 0.000 0.200 54 D C 1.776 178.375 176.300 0.499 0.000 0.976 54 D CA 3.681 57.887 54.000 0.343 0.000 0.831 54 D CB -0.021 40.928 40.800 0.248 0.000 0.974 54 D HN 0.247 8.580 8.370 0.141 0.121 0.469 55 E N -0.184 120.241 120.200 0.376 0.000 2.077 55 E HA -0.290 4.321 4.350 0.436 0.000 0.193 55 E C 2.531 179.343 176.600 0.353 0.000 0.989 55 E CA 2.983 59.593 56.400 0.350 0.000 0.800 55 E CB -0.040 29.771 29.700 0.185 0.000 0.746 55 E HN -0.466 7.859 8.360 0.253 0.187 0.452 56 I N -1.278 119.509 120.570 0.363 0.000 2.361 56 I HA -0.362 3.971 4.170 0.272 0.000 0.251 56 I C 2.253 178.614 176.117 0.406 0.000 1.133 56 I CA 3.398 64.928 61.300 0.384 0.000 1.413 56 I CB -0.116 38.151 38.000 0.444 0.000 1.073 56 I HN -0.307 8.113 8.210 0.350 0.000 0.424 57 F N 2.474 122.601 119.950 0.296 0.000 2.146 57 F HA -0.378 3.756 4.527 -0.656 0.000 0.298 57 F C 1.537 177.205 175.800 -0.220 0.000 1.096 57 F CA 3.926 61.838 58.000 -0.146 0.000 1.275 57 F CB 0.002 38.959 39.000 -0.072 0.000 1.008 57 F HN -0.550 7.999 8.300 0.647 0.139 0.480 58 Y N -3.286 117.010 120.300 -0.006 0.000 2.439 58 Y HA -0.259 4.120 4.550 -0.286 0.000 0.292 58 Y C 2.149 177.973 175.900 -0.126 0.000 1.130 58 Y CA 3.082 61.112 58.100 -0.116 0.000 1.254 58 Y CB -0.127 38.354 38.460 0.035 0.000 1.000 58 Y HN -0.341 8.060 8.280 0.349 0.088 0.554 59 T N -2.246 112.352 114.554 0.073 0.000 3.160 59 T HA -0.169 4.209 4.350 0.047 0.000 0.257 59 T C 0.270 174.947 174.700 -0.039 0.000 1.147 59 T CA 2.430 64.553 62.100 0.039 0.000 1.064 59 T CB -0.671 68.246 68.868 0.081 0.000 0.949 59 T HN -0.342 7.823 8.240 0.124 0.149 0.526 60 L N -0.107 121.023 121.223 -0.155 0.000 2.728 60 L HA 0.258 4.535 4.340 -0.105 0.000 0.238 60 L C -0.919 175.817 176.870 -0.222 0.000 1.143 60 L CA -0.715 54.009 54.840 -0.193 0.000 0.937 60 L CB 0.333 42.216 42.059 -0.294 0.000 1.225 60 L HN -0.856 7.052 8.230 -0.236 0.181 0.507 61 S N 0.776 116.351 115.700 -0.209 0.000 3.688 61 S HA -0.198 4.199 4.470 -0.122 0.000 0.561 61 S C -2.551 171.890 174.600 -0.265 0.000 0.708 61 S CA 0.173 58.270 58.200 -0.172 0.000 1.405 61 S CB 0.296 63.435 63.200 -0.101 0.000 0.887 61 S HN -0.641 7.490 8.310 -0.176 0.073 0.801 62 P HA 0.282 4.575 4.420 -0.462 -0.150 0.291 62 P C -0.345 176.860 177.300 -0.158 0.000 1.340 62 P CA -1.004 61.837 63.100 -0.433 0.000 0.799 62 P CB 0.247 31.466 31.700 -0.800 0.000 0.917 63 V N 3.016 122.871 119.914 -0.099 0.000 2.546 63 V HA 0.283 4.390 4.120 -0.021 0.000 0.284 63 V C 0.241 176.339 176.094 0.007 0.000 1.050 63 V CA -1.167 61.114 62.300 -0.031 0.000 0.981 63 V CB 1.043 32.852 31.823 -0.023 0.000 0.990 63 V HN -0.141 7.977 8.190 -0.120 0.000 0.474 64 N N 4.890 123.605 118.700 0.024 0.000 2.661 64 N HA -0.455 4.310 4.740 0.042 0.000 0.249 64 N C -0.003 175.546 175.510 0.065 0.000 1.142 64 N CA 0.826 53.901 53.050 0.041 0.000 0.727 64 N CB -1.999 36.509 38.487 0.034 0.000 1.099 64 N HN 0.664 9.056 8.380 0.019 0.000 0.558 65 G N -5.777 103.074 108.800 0.085 0.000 2.157 65 G HA2 -0.470 3.600 3.960 0.182 0.000 0.239 65 G HA3 -0.470 3.566 3.960 0.127 0.000 0.239 65 G C -1.062 174.001 174.900 0.270 0.000 0.982 65 G CA 0.093 45.286 45.100 0.154 0.000 0.650 65 G HN -0.068 8.179 8.290 0.056 0.077 0.527 66 K N -1.814 118.705 120.400 0.199 0.000 2.409 66 K HA 0.822 5.618 4.320 0.623 -0.102 0.252 66 K C -2.123 174.516 176.600 0.064 0.000 1.036 66 K CA -2.104 54.351 56.287 0.279 0.000 0.871 66 K CB 4.286 36.875 32.500 0.148 0.000 1.374 66 K HN -0.151 7.982 8.250 0.094 0.174 0.459 67 I N -5.511 115.111 120.570 0.085 0.000 2.646 67 I HA 0.546 4.646 4.170 -0.117 0.000 0.299 67 I C -1.031 175.133 176.117 0.078 0.000 1.036 67 I CA -1.887 59.380 61.300 -0.055 0.000 1.074 67 I CB 2.966 40.822 38.000 -0.239 0.000 1.258 67 I HN 0.375 8.732 8.210 0.246 0.000 0.430 68 T N -0.460 114.128 114.554 0.058 0.000 2.770 68 T HA 0.373 4.826 4.350 0.172 0.000 0.281 68 T C 1.673 176.476 174.700 0.172 0.000 0.981 68 T CA -2.149 60.022 62.100 0.120 0.000 0.955 68 T CB 1.897 70.797 68.868 0.053 0.000 1.060 68 T HN 0.370 8.869 8.240 -0.004 -0.261 0.531 69 G N -1.415 107.461 108.800 0.127 0.000 2.450 69 G HA2 -0.308 3.652 3.960 0.000 0.000 0.220 69 G HA3 -0.308 3.528 3.960 -0.206 0.000 0.220 69 G C 0.454 175.340 174.900 -0.024 0.000 1.130 69 G CA 1.976 47.054 45.100 -0.036 0.000 0.760 69 G HN 0.781 9.135 8.290 0.106 0.000 0.557 70 A N 1.264 124.077 122.820 -0.012 0.000 1.902 70 A HA -0.297 4.004 4.320 -0.031 0.000 0.217 70 A C 1.873 179.460 177.584 0.004 0.000 1.181 70 A CA 2.926 54.953 52.037 -0.016 0.000 0.623 70 A CB -0.453 18.536 19.000 -0.018 0.000 0.818 70 A HN -0.445 7.680 8.150 -0.003 0.024 0.443 71 N N -1.261 117.443 118.700 0.007 0.000 2.173 71 N HA -0.253 4.475 4.740 -0.019 0.000 0.184 71 N C 2.091 177.625 175.510 0.041 0.000 1.025 71 N CA 3.335 56.375 53.050 -0.016 0.000 0.852 71 N CB -0.151 38.278 38.487 -0.097 0.000 0.998 71 N HN -0.568 7.801 8.380 0.014 0.019 0.427 72 A N -0.187 122.706 122.820 0.121 0.000 2.067 72 A HA -0.164 4.366 4.320 0.350 0.000 0.219 72 A C 1.557 179.280 177.584 0.232 0.000 1.158 72 A CA 2.430 54.643 52.037 0.294 0.000 0.661 72 A CB -0.749 18.555 19.000 0.508 0.000 0.801 72 A HN -0.412 7.814 8.150 0.125 0.000 0.452 73 K N -0.658 119.813 120.400 0.118 0.000 2.001 73 K HA -0.312 4.042 4.320 0.058 0.000 0.208 73 K C 1.999 178.634 176.600 0.059 0.000 1.048 73 K CA 3.459 59.778 56.287 0.052 0.000 0.932 73 K CB -0.021 32.468 32.500 -0.019 0.000 0.715 73 K HN 0.023 8.196 8.250 0.090 0.131 0.437 74 K N -2.531 117.898 120.400 0.050 0.000 2.152 74 K HA -0.349 3.990 4.320 0.032 0.000 0.206 74 K C 2.352 178.995 176.600 0.073 0.000 1.048 74 K CA 3.001 59.315 56.287 0.045 0.000 0.933 74 K CB -0.597 31.920 32.500 0.029 0.000 0.721 74 K HN -0.327 7.947 8.250 0.040 0.000 0.447 75 E N 0.621 120.891 120.200 0.117 0.000 2.031 75 E HA -0.275 4.159 4.350 0.139 0.000 0.193 75 E C 2.369 179.044 176.600 0.125 0.000 0.994 75 E CA 2.445 58.941 56.400 0.161 0.000 0.800 75 E CB -0.473 29.408 29.700 0.302 0.000 0.752 75 E HN -0.543 7.878 8.360 0.124 0.013 0.447 76 M N -1.417 118.259 119.600 0.126 0.000 2.394 76 M HA -0.286 4.239 4.480 0.075 0.000 0.264 76 M C 2.714 179.047 176.300 0.056 0.000 1.073 76 M CA 3.535 58.887 55.300 0.087 0.000 1.111 76 M CB 0.096 32.755 32.600 0.099 0.000 1.401 76 M HN -0.244 8.138 8.290 0.155 0.000 0.448 77 V N 1.446 121.391 119.914 0.052 0.000 2.295 77 V HA -0.470 3.664 4.120 0.024 0.000 0.246 77 V C 1.245 177.358 176.094 0.031 0.000 1.049 77 V CA 4.324 66.644 62.300 0.032 0.000 1.024 77 V CB -0.535 31.303 31.823 0.026 0.000 0.648 77 V HN 0.426 8.422 8.190 0.063 0.232 0.447 78 K N -3.477 116.946 120.400 0.039 0.000 2.404 78 K HA 0.016 4.352 4.320 0.026 0.000 0.194 78 K C 0.934 177.555 176.600 0.035 0.000 1.023 78 K CA 0.876 57.183 56.287 0.034 0.000 1.094 78 K CB -0.458 32.065 32.500 0.037 0.000 0.841 78 K HN -0.413 7.867 8.250 0.050 0.000 0.523 79 S N 0.560 116.283 115.700 0.038 0.000 2.474 79 S HA -0.179 4.310 4.470 0.031 0.000 0.235 79 S C 0.136 174.748 174.600 0.019 0.000 0.997 79 S CA 1.770 59.988 58.200 0.029 0.000 0.949 79 S CB 0.252 63.468 63.200 0.027 0.000 0.766 79 S HN -0.423 7.755 8.310 0.046 0.159 0.517 80 K N -2.776 117.635 120.400 0.018 0.000 3.379 80 K HA -0.306 4.021 4.320 0.012 0.000 0.300 80 K C -0.840 175.765 176.600 0.009 0.000 1.302 80 K CA 0.781 57.075 56.287 0.012 0.000 0.877 80 K CB -1.244 31.262 32.500 0.010 0.000 1.343 80 K HN -0.616 7.605 8.250 0.022 0.043 0.488 81 L N 0.219 121.449 121.223 0.011 0.000 2.379 81 L HA 0.343 4.685 4.340 0.004 0.000 0.269 81 L C -1.688 175.187 176.870 0.009 0.000 1.084 81 L CA -2.529 52.316 54.840 0.008 0.000 0.802 81 L CB 0.075 42.139 42.059 0.008 0.000 1.175 81 L HN -0.682 7.515 8.230 0.015 0.042 0.448 82 P HA 0.010 4.433 4.420 0.005 0.000 0.267 82 P C -0.112 177.193 177.300 0.009 0.000 1.200 82 P CA -0.777 62.327 63.100 0.006 0.000 0.772 82 P CB 0.856 32.559 31.700 0.005 0.000 0.855 83 N N 1.950 120.654 118.700 0.005 0.000 2.149 83 N HA -0.390 4.352 4.740 0.004 0.000 0.188 83 N C 1.603 177.117 175.510 0.007 0.000 1.019 83 N CA 3.718 56.770 53.050 0.003 0.000 0.857 83 N CB 0.072 38.556 38.487 -0.005 0.000 0.997 83 N HN 0.420 8.802 8.380 0.003 0.000 0.426 84 T N 1.014 115.573 114.554 0.008 0.000 2.708 84 T HA -0.322 4.035 4.350 0.011 0.000 0.266 84 T C 1.946 176.660 174.700 0.023 0.000 1.037 84 T CA 3.889 65.996 62.100 0.013 0.000 1.146 84 T CB -0.257 68.618 68.868 0.010 0.000 0.865 84 T HN 0.037 8.270 8.240 0.006 0.010 0.435 85 V N 2.022 121.949 119.914 0.021 0.000 2.343 85 V HA -0.461 3.675 4.120 0.027 0.000 0.247 85 V C 1.446 177.565 176.094 0.041 0.000 1.051 85 V CA 3.697 66.013 62.300 0.026 0.000 1.036 85 V CB -0.337 31.496 31.823 0.016 0.000 0.654 85 V HN -0.758 7.441 8.190 0.016 0.000 0.451 86 L N -0.953 120.295 121.223 0.042 0.000 2.012 86 L HA -0.305 4.079 4.340 0.073 0.000 0.210 86 L C 2.777 179.709 176.870 0.103 0.000 1.073 86 L CA 2.984 57.864 54.840 0.066 0.000 0.748 86 L CB -0.889 41.198 42.059 0.047 0.000 0.891 86 L HN 0.051 8.299 8.230 0.030 0.000 0.431 87 G N -2.822 106.020 108.800 0.069 0.000 2.432 87 G HA2 -0.379 3.629 3.960 0.081 0.000 0.219 87 G HA3 -0.379 3.604 3.960 0.039 0.000 0.219 87 G C 0.736 175.721 174.900 0.142 0.000 1.135 87 G CA 1.750 46.900 45.100 0.083 0.000 0.767 87 G HN 0.040 8.354 8.290 0.041 0.000 0.550 88 K N 1.888 122.347 120.400 0.099 0.000 2.062 88 K HA -0.246 4.128 4.320 0.090 0.000 0.205 88 K C 2.156 178.815 176.600 0.098 0.000 1.051 88 K CA 2.765 59.104 56.287 0.087 0.000 0.941 88 K CB 0.036 32.567 32.500 0.052 0.000 0.719 88 K HN -0.548 7.630 8.250 0.073 0.116 0.440 89 I N -0.426 120.203 120.570 0.098 0.000 2.226 89 I HA -0.502 3.692 4.170 0.039 0.000 0.245 89 I C 1.509 177.699 176.117 0.122 0.000 1.100 89 I CA 3.901 65.248 61.300 0.079 0.000 1.374 89 I CB -0.173 37.860 38.000 0.056 0.000 1.057 89 I HN 0.285 8.445 8.210 0.092 0.105 0.413 90 W N -0.129 121.181 121.300 0.015 0.000 2.338 90 W HA -0.504 4.182 4.660 0.043 0.000 0.304 90 W C 0.993 177.527 176.519 0.026 0.000 1.212 90 W CA 4.013 61.377 57.345 0.031 0.000 1.264 90 W CB -0.075 29.408 29.460 0.037 0.000 1.142 90 W HN 0.015 8.393 8.180 0.331 0.000 0.512 91 K N -2.625 117.929 120.400 0.256 0.000 2.209 91 K HA -0.325 4.114 4.320 0.198 0.000 0.204 91 K C 1.083 177.698 176.600 0.024 0.000 1.048 91 K CA 2.898 59.275 56.287 0.150 0.000 0.940 91 K CB -0.270 32.315 32.500 0.141 0.000 0.729 91 K HN -0.442 7.887 8.250 0.295 0.098 0.451 92 L N -4.136 117.089 121.223 0.004 0.000 2.298 92 L HA -0.066 4.261 4.340 -0.022 0.000 0.209 92 L C 0.875 177.700 176.870 -0.074 0.000 1.084 92 L CA 1.235 56.059 54.840 -0.027 0.000 0.816 92 L CB 0.326 42.380 42.059 -0.010 0.000 0.967 92 L HN -0.904 7.201 8.230 0.036 0.147 0.460 93 A N -1.636 121.107 122.820 -0.128 0.000 1.897 93 A HA -0.165 4.097 4.320 -0.098 0.000 0.215 93 A C 0.684 178.121 177.584 -0.244 0.000 1.181 93 A CA 1.914 53.847 52.037 -0.173 0.000 0.620 93 A CB 0.439 19.317 19.000 -0.203 0.000 0.821 93 A HN -0.298 7.672 8.150 -0.115 0.110 0.443 94 D N -0.821 119.344 120.400 -0.392 0.000 2.713 94 D HA 0.071 4.735 4.640 -0.310 -0.210 0.229 94 D C 0.418 176.605 176.300 -0.188 0.000 1.136 94 D CA -1.405 52.377 54.000 -0.363 0.000 1.010 94 D CB -1.440 39.018 40.800 -0.569 0.000 1.084 94 D HN -0.484 7.604 8.370 -0.469 0.000 0.495 95 V N 1.156 120.989 119.914 -0.135 0.000 2.759 95 V HA -0.388 3.686 4.120 -0.076 0.000 0.256 95 V C 0.450 176.497 176.094 -0.079 0.000 1.080 95 V CA 2.403 64.648 62.300 -0.091 0.000 1.101 95 V CB -0.047 31.725 31.823 -0.085 0.000 0.698 95 V HN -0.322 7.741 8.190 -0.138 0.044 0.477 96 D N -2.432 117.915 120.400 -0.088 0.000 2.277 96 D HA -0.138 4.466 4.640 -0.060 0.000 0.208 96 D C -0.248 176.024 176.300 -0.046 0.000 0.962 96 D CA 1.011 54.971 54.000 -0.066 0.000 0.865 96 D CB 0.958 41.717 40.800 -0.069 0.000 0.939 96 D HN -0.454 8.105 8.370 -0.111 -0.256 0.510 97 K N -3.878 116.491 120.400 -0.052 0.000 3.244 97 K HA -0.280 4.166 4.320 -0.008 -0.131 0.270 97 K C -1.269 175.338 176.600 0.012 0.000 1.016 97 K CA 1.047 57.326 56.287 -0.013 0.000 0.754 97 K CB -2.900 29.600 32.500 -0.001 0.000 1.326 97 K HN 0.117 8.275 8.250 -0.085 0.042 0.465 98 D N -1.567 118.839 120.400 0.010 0.000 2.469 98 D HA 0.081 4.744 4.640 0.037 0.000 0.215 98 D C 1.012 177.361 176.300 0.082 0.000 1.154 98 D CA -0.648 53.373 54.000 0.035 0.000 0.832 98 D CB 0.433 41.243 40.800 0.016 0.000 1.008 98 D HN -0.339 8.386 8.370 -0.021 -0.367 0.506 99 G N 0.911 109.790 108.800 0.132 0.000 2.189 99 G HA2 -0.478 3.760 3.960 0.464 0.000 0.267 99 G HA3 -0.478 3.622 3.960 0.234 0.000 0.267 99 G C -1.701 173.400 174.900 0.335 0.000 0.975 99 G CA 1.235 46.509 45.100 0.290 0.000 0.644 99 G HN 0.223 8.800 8.290 0.092 -0.231 0.537 100 L N -2.523 118.790 121.223 0.150 0.000 2.323 100 L HA 0.313 4.807 4.340 0.256 0.000 0.265 100 L C -0.921 175.948 176.870 -0.001 0.000 1.012 100 L CA -2.198 52.722 54.840 0.134 0.000 0.820 100 L CB 3.388 45.508 42.059 0.102 0.000 1.334 100 L HN -0.819 7.639 8.230 0.077 -0.182 0.427 101 L N 1.062 122.311 121.223 0.044 0.000 2.294 101 L HA 0.384 4.829 4.340 -0.112 -0.173 0.283 101 L C -0.645 176.278 176.870 0.088 0.000 1.015 101 L CA -1.319 53.524 54.840 0.005 0.000 0.831 101 L CB 1.027 43.136 42.059 0.083 0.000 1.217 101 L HN 0.328 8.641 8.230 0.137 0.000 0.420 102 D N 4.567 124.949 120.400 -0.030 0.000 2.371 102 D HA 0.034 4.799 4.640 -0.038 -0.147 0.242 102 D C 1.364 177.386 176.300 -0.464 0.000 1.218 102 D CA 1.796 55.714 54.000 -0.137 0.000 0.945 102 D CB 1.483 42.220 40.800 -0.104 0.000 1.137 102 D HN -0.322 8.256 8.370 -0.055 -0.241 0.464 103 D N 0.852 120.731 120.400 -0.868 0.000 2.221 103 D HA -0.420 3.098 4.640 -1.869 0.000 0.204 103 D C 1.709 177.816 176.300 -0.322 0.000 0.982 103 D CA 4.088 57.443 54.000 -1.075 0.000 0.857 103 D CB -0.316 40.007 40.800 -0.795 0.000 0.934 103 D HN 0.340 8.323 8.370 -0.646 0.000 0.475 104 E N 1.226 121.340 120.200 -0.143 0.000 2.031 104 E HA -0.348 4.137 4.350 0.225 0.000 0.193 104 E C 2.246 178.906 176.600 0.099 0.000 0.994 104 E CA 3.546 59.994 56.400 0.080 0.000 0.800 104 E CB -0.729 28.991 29.700 0.033 0.000 0.752 104 E HN 0.223 8.449 8.360 -0.187 0.022 0.447 105 E N -0.334 119.862 120.200 -0.007 0.000 2.107 105 E HA -0.238 4.114 4.350 0.004 0.000 0.191 105 E C 2.439 179.044 176.600 0.009 0.000 0.982 105 E CA 2.420 58.808 56.400 -0.021 0.000 0.809 105 E CB -0.128 29.511 29.700 -0.101 0.000 0.756 105 E HN -0.757 7.482 8.360 -0.068 0.080 0.459 106 F N 0.820 120.694 119.950 -0.126 0.000 2.206 106 F HA -0.297 4.218 4.527 -0.020 0.000 0.298 106 F C 0.759 176.538 175.800 -0.035 0.000 1.090 106 F CA 2.789 60.763 58.000 -0.043 0.000 1.323 106 F CB 0.149 39.185 39.000 0.060 0.000 1.028 106 F HN 0.370 8.706 8.300 0.060 0.000 0.492 107 A N -0.020 122.780 122.820 -0.033 0.000 1.933 107 A HA -0.335 3.965 4.320 -0.034 0.000 0.218 107 A C 1.581 179.008 177.584 -0.262 0.000 1.175 107 A CA 3.210 55.215 52.037 -0.053 0.000 0.628 107 A CB -0.790 18.283 19.000 0.122 0.000 0.814 107 A HN -0.083 8.096 8.150 0.048 0.000 0.444 108 L N -1.229 119.918 121.223 -0.127 0.000 2.017 108 L HA -0.341 3.916 4.340 -0.139 0.000 0.208 108 L C 1.926 178.685 176.870 -0.186 0.000 1.073 108 L CA 2.970 57.748 54.840 -0.102 0.000 0.745 108 L CB -1.000 41.090 42.059 0.052 0.000 0.894 108 L HN -0.355 7.767 8.230 -0.021 0.096 0.432 109 A N -1.216 121.470 122.820 -0.224 0.000 1.877 109 A HA -0.392 3.842 4.320 -0.143 0.000 0.216 109 A C 2.020 179.381 177.584 -0.371 0.000 1.186 109 A CA 3.153 55.050 52.037 -0.235 0.000 0.620 109 A CB -0.582 18.312 19.000 -0.176 0.000 0.822 109 A HN 0.047 8.014 8.150 -0.192 0.068 0.443 110 N N -1.988 116.334 118.700 -0.629 0.000 2.244 110 N HA -0.346 4.086 4.740 -0.513 0.000 0.183 110 N C 2.058 177.086 175.510 -0.804 0.000 1.016 110 N CA 3.039 55.654 53.050 -0.725 0.000 0.866 110 N CB 0.161 38.138 38.487 -0.850 0.000 0.980 110 N HN 0.080 8.037 8.380 -0.705 0.000 0.430 111 H N 2.205 120.669 119.070 -1.010 0.000 2.357 111 H HA -0.160 3.932 4.556 -0.774 0.000 0.301 111 H C 2.155 177.280 175.328 -0.338 0.000 1.082 111 H CA 3.749 59.370 56.048 -0.710 0.000 1.342 111 H CB 0.133 29.584 29.762 -0.519 0.000 1.389 111 H HN -0.218 7.492 8.280 -0.782 0.101 0.511 112 L N -1.434 119.637 121.223 -0.253 0.000 2.093 112 L HA -0.358 3.880 4.340 -0.170 0.000 0.208 112 L C 2.280 179.044 176.870 -0.175 0.000 1.085 112 L CA 3.330 58.064 54.840 -0.177 0.000 0.755 112 L CB -0.217 41.785 42.059 -0.095 0.000 0.904 112 L HN -0.279 7.737 8.230 -0.222 0.081 0.435 113 I N -1.684 118.769 120.570 -0.194 0.000 2.353 113 I HA -0.546 3.570 4.170 -0.090 0.000 0.248 113 I C 1.542 177.580 176.117 -0.132 0.000 1.119 113 I CA 3.985 65.203 61.300 -0.137 0.000 1.417 113 I CB -0.488 37.435 38.000 -0.128 0.000 1.078 113 I HN 0.126 8.114 8.210 -0.244 0.076 0.421 114 K N 0.791 121.073 120.400 -0.197 0.000 2.026 114 K HA -0.298 3.981 4.320 -0.067 0.000 0.208 114 K C 2.327 178.856 176.600 -0.119 0.000 1.048 114 K CA 3.926 60.132 56.287 -0.134 0.000 0.929 114 K CB 0.058 32.486 32.500 -0.121 0.000 0.713 114 K HN 0.030 7.920 8.250 -0.290 0.186 0.439 115 V N -3.890 115.902 119.914 -0.204 0.000 2.407 115 V HA -0.225 4.035 4.120 -0.059 -0.175 0.248 115 V C 2.012 178.119 176.094 0.021 0.000 1.055 115 V CA 2.953 65.186 62.300 -0.110 0.000 1.049 115 V CB -0.715 30.982 31.823 -0.210 0.000 0.662 115 V HN -0.220 7.777 8.190 -0.323 0.000 0.455 116 K N 0.199 120.582 120.400 -0.028 0.000 2.032 116 K HA -0.184 4.393 4.320 0.013 -0.249 0.209 116 K C 3.313 179.910 176.600 -0.004 0.000 1.048 116 K CA 2.059 58.341 56.287 -0.007 0.000 0.927 116 K CB -0.780 31.706 32.500 -0.024 0.000 0.712 116 K HN -0.493 7.709 8.250 -0.079 0.000 0.441 117 L N -1.153 120.064 121.223 -0.011 0.000 2.141 117 L HA -0.198 4.137 4.340 -0.008 0.000 0.209 117 L C 1.834 178.707 176.870 0.005 0.000 1.094 117 L CA 2.659 57.496 54.840 -0.005 0.000 0.763 117 L CB -0.262 41.795 42.059 -0.004 0.000 0.908 117 L HN 0.096 8.217 8.230 -0.028 0.092 0.437 118 E N -3.533 116.689 120.200 0.036 0.000 2.511 118 E HA -0.069 4.302 4.350 0.036 0.000 0.196 118 E C 0.121 176.710 176.600 -0.019 0.000 1.066 118 E CA -0.085 56.358 56.400 0.071 0.000 0.871 118 E CB -0.105 29.702 29.700 0.178 0.000 0.863 118 E HN -0.292 7.981 8.360 0.039 0.111 0.520 119 G N -2.126 106.633 108.800 -0.069 0.000 2.171 119 G HA2 -0.358 3.535 3.960 -0.112 0.000 0.238 119 G HA3 -0.358 3.466 3.960 -0.227 0.000 0.238 119 G C -0.507 174.177 174.900 -0.360 0.000 1.039 119 G CA 0.267 45.253 45.100 -0.190 0.000 0.759 119 G HN -0.524 7.544 8.290 -0.016 0.212 0.501 120 H N -1.467 117.584 119.070 -0.032 0.000 2.812 120 H HA 0.330 4.874 4.556 -0.020 0.000 0.355 120 H C -1.435 173.876 175.328 -0.030 0.000 1.207 120 H CA -1.628 54.402 56.048 -0.029 0.000 1.217 120 H CB 3.110 32.849 29.762 -0.037 0.000 1.874 120 H HN 0.307 8.619 8.280 0.053 0.000 0.581 121 E N 0.328 120.600 120.200 0.121 0.000 2.221 121 E HA 0.251 4.623 4.350 0.037 0.000 0.268 121 E C -0.580 176.047 176.600 0.045 0.000 0.933 121 E CA -1.301 55.133 56.400 0.056 0.000 0.809 121 E CB 1.767 31.490 29.700 0.039 0.000 1.190 121 E HN 0.255 8.712 8.360 0.161 0.000 0.406 122 L N -0.792 120.443 121.223 0.020 0.000 2.307 122 L HA 0.581 4.927 4.340 0.010 0.000 0.282 122 L C -0.833 176.046 176.870 0.015 0.000 1.051 122 L CA -2.986 51.860 54.840 0.009 0.000 0.804 122 L CB -0.055 42.000 42.059 -0.006 0.000 1.197 122 L HN -0.007 8.232 8.230 0.015 0.000 0.431 123 P HA -0.159 4.274 4.420 0.021 0.000 0.231 123 P C -0.857 176.449 177.300 0.011 0.000 1.158 123 P CA 0.479 63.589 63.100 0.016 0.000 0.763 123 P CB 0.116 31.824 31.700 0.012 0.000 0.805 124 A N -4.236 118.589 122.820 0.009 0.000 2.861 124 A HA -0.379 3.949 4.320 0.013 0.000 0.261 124 A C -1.907 175.680 177.584 0.006 0.000 1.351 124 A CA 0.971 53.014 52.037 0.011 0.000 0.904 124 A CB -0.921 18.088 19.000 0.015 0.000 1.076 124 A HN -0.113 7.951 8.150 0.008 0.091 0.729 125 D N -3.721 116.678 120.400 -0.003 0.000 2.552 125 D HA 0.267 4.903 4.640 -0.007 0.000 0.239 125 D C -1.630 174.653 176.300 -0.029 0.000 1.139 125 D CA -1.387 52.606 54.000 -0.011 0.000 0.914 125 D CB 1.802 42.596 40.800 -0.009 0.000 1.461 125 D HN -0.684 7.626 8.370 -0.005 0.057 0.462 126 L N 1.777 122.979 121.223 -0.035 0.000 2.335 126 L HA 0.348 4.651 4.340 -0.062 0.000 0.268 126 L C -1.838 174.986 176.870 -0.077 0.000 1.037 126 L CA -2.300 52.508 54.840 -0.054 0.000 0.895 126 L CB 0.269 42.304 42.059 -0.040 0.000 1.266 126 L HN 0.069 8.283 8.230 -0.026 0.000 0.439 127 P HA 0.361 4.734 4.420 -0.078 0.000 0.274 127 P C -1.347 175.861 177.300 -0.153 0.000 1.237 127 P CA -1.893 61.111 63.100 -0.160 0.000 0.793 127 P CB -0.238 31.283 31.700 -0.297 0.000 0.977 128 P HA -0.097 4.306 4.420 -0.030 0.000 0.229 128 P C -0.702 176.634 177.300 0.061 0.000 1.150 128 P CA 1.472 64.571 63.100 -0.003 0.000 0.765 128 P CB -0.235 31.485 31.700 0.033 0.000 0.783 129 H N -9.098 110.018 119.070 0.077 0.000 2.652 129 H HA 0.183 4.837 4.556 0.163 0.000 0.274 129 H C -0.820 174.660 175.328 0.253 0.000 1.021 129 H CA 0.929 57.064 56.048 0.145 0.000 1.187 129 H CB 0.628 30.446 29.762 0.094 0.000 1.505 129 H HN -0.200 7.880 8.280 -0.198 0.082 0.530 130 L N 0.357 121.543 121.223 -0.062 0.000 2.388 130 L HA 0.240 4.696 4.340 0.193 0.000 0.209 130 L C -0.174 176.854 176.870 0.263 0.000 1.061 130 L CA 0.781 55.678 54.840 0.095 0.000 0.834 130 L CB 1.080 43.084 42.059 -0.092 0.000 1.029 130 L HN 0.122 8.036 8.230 -0.236 0.174 0.473 131 V N 1.406 121.349 119.914 0.049 0.000 2.470 131 V HA 0.072 4.189 4.120 -0.006 0.000 0.276 131 V C -2.302 173.626 176.094 -0.278 0.000 1.040 131 V CA -2.427 59.841 62.300 -0.053 0.000 1.008 131 V CB 1.120 32.894 31.823 -0.083 0.000 0.990 131 V HN -0.509 7.670 8.190 -0.017 0.000 0.477 132 P HA 0.257 3.652 4.420 -1.708 0.000 0.267 132 P C -1.231 175.747 177.300 -0.537 0.000 1.205 132 P CA -1.599 60.968 63.100 -0.888 0.000 0.765 132 P CB -0.257 31.043 31.700 -0.665 0.000 0.828 133 P HA -0.120 4.158 4.420 -0.236 0.000 0.239 133 P C 1.034 178.195 177.300 -0.233 0.000 1.184 133 P CA 1.663 64.580 63.100 -0.305 0.000 0.760 133 P CB 0.260 31.799 31.700 -0.267 0.000 0.884 134 S N -1.792 113.745 115.700 -0.272 0.000 2.522 134 S HA -0.172 4.208 4.470 -0.149 0.000 0.227 134 S C 0.367 174.885 174.600 -0.137 0.000 0.986 134 S CA 1.480 59.569 58.200 -0.185 0.000 0.929 134 S CB -0.505 62.578 63.200 -0.194 0.000 0.769 134 S HN -0.125 7.835 8.310 -0.383 0.120 0.529 135 K N -1.821 118.492 120.400 -0.145 0.000 2.414 135 K HA 0.180 4.448 4.320 -0.085 0.000 0.204 135 K C -0.652 175.899 176.600 -0.081 0.000 1.026 135 K CA -1.121 55.104 56.287 -0.103 0.000 1.108 135 K CB 0.171 32.609 32.500 -0.104 0.000 0.855 135 K HN -0.666 7.413 8.250 -0.186 0.060 0.517 136 R N 0.988 121.437 120.500 -0.085 0.000 2.391 136 R HA 0.095 4.410 4.340 -0.043 0.000 0.310 136 R C -0.323 175.964 176.300 -0.022 0.000 1.174 136 R CA -0.632 55.437 56.100 -0.053 0.000 1.118 136 R CB -0.475 29.786 30.300 -0.064 0.000 1.134 136 R HN -0.666 7.369 8.270 -0.107 0.171 0.524 137 R N 4.108 124.602 120.500 -0.011 0.000 2.207 137 R HA 0.175 4.521 4.340 0.011 0.000 0.334 137 R C -0.605 175.717 176.300 0.035 0.000 1.013 137 R CA -0.464 55.639 56.100 0.005 0.000 0.858 137 R CB 0.667 30.956 30.300 -0.017 0.000 1.094 137 R HN 0.213 8.471 8.270 -0.020 0.000 0.457 138 H N 3.842 122.892 119.070 -0.034 0.000 2.466 138 H HA 0.212 4.752 4.556 -0.026 0.000 0.338 138 H C -0.843 174.471 175.328 -0.023 0.000 1.091 138 H CA -0.482 55.550 56.048 -0.028 0.000 1.207 138 H CB 1.237 30.982 29.762 -0.028 0.000 1.466 138 H HN 0.261 8.614 8.280 0.122 0.000 0.493 139 E N 0.000 119.840 120.200 -0.599 0.000 2.725 139 E HA 0.000 4.216 4.350 -0.223 0.000 0.291 139 E CA 0.000 56.152 56.400 -0.413 0.000 0.976 139 E CB 0.000 29.583 29.700 -0.195 0.000 0.812 139 E HN 0.000 7.961 8.360 -0.665 0.000 0.440