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 2kfh_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 3.960 3.960 -0.000 0.000 0.244 35 G C 0.000 174.900 174.900 0.000 0.000 0.946 35 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 36 P HA 0.334 4.755 4.420 0.002 0.000 0.291 36 P C -0.954 176.346 177.300 0.001 0.000 1.340 36 P CA -0.643 62.458 63.100 0.001 0.000 0.799 36 P CB 0.541 32.241 31.700 0.001 0.000 0.917 37 L N 3.279 124.502 121.223 0.001 0.000 2.200 37 L HA 0.136 4.476 4.340 0.001 0.000 0.200 37 L C 1.908 178.779 176.870 0.001 0.000 1.072 37 L CA 0.758 55.598 54.840 0.001 0.000 0.787 37 L CB -0.129 41.931 42.059 0.001 0.000 0.957 37 L HN 0.315 8.546 8.230 0.002 0.000 0.459 38 G N -0.189 108.612 108.800 0.003 0.000 3.316 38 G HA2 0.003 3.965 3.960 0.002 0.000 0.255 38 G HA3 0.003 3.966 3.960 0.004 0.000 0.255 38 G C -0.737 174.166 174.900 0.005 0.000 0.880 38 G CA -0.605 44.497 45.100 0.003 0.000 1.956 38 G HN 0.060 8.352 8.290 0.003 0.000 0.634 39 S N 1.671 117.373 115.700 0.003 0.000 2.439 39 S HA -0.053 4.421 4.470 0.006 0.000 0.282 39 S C -0.391 174.210 174.600 0.002 0.000 1.170 39 S CA 0.244 58.446 58.200 0.003 0.000 1.054 39 S CB 0.639 63.840 63.200 0.001 0.000 0.956 39 S HN -0.435 7.799 8.310 0.002 0.077 0.490 40 D N 6.728 127.130 120.400 0.004 0.000 2.416 40 D HA -0.037 4.599 4.640 -0.006 0.000 0.240 40 D C -1.215 175.079 176.300 -0.011 0.000 1.250 40 D CA 0.697 54.695 54.000 -0.003 0.000 0.967 40 D CB -0.037 40.765 40.800 0.003 0.000 1.059 40 D HN 0.352 8.728 8.370 0.011 0.000 0.512 41 D N 3.951 124.344 120.400 -0.011 0.000 2.469 41 D HA 0.114 4.743 4.640 -0.019 0.000 0.251 41 D C -1.061 175.237 176.300 -0.005 0.000 1.173 41 D CA -0.380 53.613 54.000 -0.012 0.000 0.882 41 D CB 1.269 42.065 40.800 -0.007 0.000 1.129 41 D HN -0.188 8.177 8.370 -0.008 0.000 0.549 42 V N 4.012 123.923 119.914 -0.005 0.000 2.614 42 V HA 0.046 4.171 4.120 0.007 0.000 0.291 42 V C -0.649 175.483 176.094 0.063 0.000 1.049 42 V CA -0.435 61.877 62.300 0.019 0.000 1.038 42 V CB 1.764 33.603 31.823 0.027 0.000 0.980 42 V HN 0.225 8.403 8.190 -0.021 0.000 0.481 43 E N 8.120 128.360 120.200 0.066 0.000 2.366 43 E HA -0.149 4.261 4.350 0.100 0.000 0.266 43 E C -0.762 175.958 176.600 0.199 0.000 1.015 43 E CA 0.241 56.699 56.400 0.098 0.000 0.906 43 E CB 0.702 30.427 29.700 0.043 0.000 0.979 43 E HN 0.144 8.525 8.360 0.035 0.000 0.443 44 W N 7.710 129.006 121.300 -0.008 0.000 2.481 44 W HA 0.036 4.871 4.660 0.020 -0.163 0.320 44 W C 0.124 176.627 176.519 -0.027 0.000 1.209 44 W CA -1.812 55.528 57.345 -0.008 0.000 1.400 44 W CB -0.238 29.206 29.460 -0.027 0.000 1.361 44 W HN 0.285 8.644 8.180 0.298 0.000 0.456 45 V N 8.875 128.747 119.914 -0.071 0.000 3.241 45 V HA -0.294 3.748 4.120 -0.131 0.000 0.269 45 V C 0.017 175.809 176.094 -0.504 0.000 1.151 45 V CA 2.014 64.197 62.300 -0.196 0.000 1.158 45 V CB -0.083 31.708 31.823 -0.052 0.000 0.764 45 V HN -0.061 8.197 8.190 0.114 0.000 0.508 46 V N -1.176 118.185 119.914 -0.921 0.000 2.951 46 V HA -0.208 3.302 4.120 -1.017 0.000 0.255 46 V C 1.173 176.819 176.094 -0.747 0.000 1.088 46 V CA 1.608 63.252 62.300 -1.093 0.000 1.109 46 V CB -1.139 29.673 31.823 -1.685 0.000 0.724 46 V HN -0.002 7.389 8.190 -1.199 0.079 0.471 47 G N -2.042 106.413 108.800 -0.575 0.000 2.679 47 G HA2 -0.130 3.683 3.960 -0.244 0.000 0.212 47 G HA3 -0.130 3.776 3.960 -0.091 0.000 0.212 47 G C 0.537 175.322 174.900 -0.193 0.000 1.137 47 G CA 1.258 46.207 45.100 -0.253 0.000 0.787 47 G HN -0.020 7.776 8.290 -0.578 0.147 0.534 48 K N -0.773 119.494 120.400 -0.222 0.000 2.217 48 K HA -0.097 4.151 4.320 -0.119 0.000 0.202 48 K C 0.143 176.635 176.600 -0.180 0.000 1.051 48 K CA 2.205 58.397 56.287 -0.159 0.000 0.952 48 K CB -0.048 32.373 32.500 -0.132 0.000 0.736 48 K HN -0.840 7.164 8.250 -0.295 0.069 0.453 49 D N -1.566 118.685 120.400 -0.249 0.000 2.720 49 D HA 0.249 4.704 4.640 -0.308 0.000 0.285 49 D C -1.412 174.478 176.300 -0.683 0.000 1.359 49 D CA -1.429 52.343 54.000 -0.381 0.000 0.818 49 D CB 0.114 40.748 40.800 -0.276 0.000 1.108 49 D HN -0.647 7.535 8.370 -0.271 0.026 0.474 50 K N 1.240 121.410 120.400 -0.383 0.000 2.062 50 K HA 0.007 4.205 4.320 -0.203 0.000 0.205 50 K C -1.152 175.295 176.600 -0.255 0.000 1.051 50 K CA 4.908 61.035 56.287 -0.266 0.000 0.941 50 K CB -1.163 31.262 32.500 -0.124 0.000 0.719 50 K HN -0.780 7.240 8.250 -0.273 0.066 0.440 51 P HA -0.230 4.099 4.420 -0.151 0.000 0.217 51 P C 1.698 178.886 177.300 -0.187 0.000 1.151 51 P CA 2.941 65.934 63.100 -0.179 0.000 0.849 51 P CB -0.686 30.921 31.700 -0.154 0.000 0.787 52 T N -0.381 113.990 114.554 -0.306 0.000 2.737 52 T HA -0.237 4.037 4.350 -0.127 0.000 0.265 52 T C 1.720 176.387 174.700 -0.056 0.000 1.038 52 T CA 4.731 66.684 62.100 -0.245 0.000 1.144 52 T CB -0.138 68.494 68.868 -0.394 0.000 0.866 52 T HN 0.058 8.022 8.240 -0.423 0.022 0.434 53 Y N -0.977 119.355 120.300 0.053 0.000 2.457 53 Y HA -0.029 4.638 4.550 0.194 0.000 0.292 53 Y C 2.010 178.080 175.900 0.282 0.000 1.125 53 Y CA -0.843 57.348 58.100 0.153 0.000 1.254 53 Y CB -1.610 36.874 38.460 0.040 0.000 1.012 53 Y HN -0.812 6.977 8.280 -0.686 0.079 0.555 54 D N 0.386 120.907 120.400 0.202 0.000 2.097 54 D HA -0.338 4.455 4.640 0.255 0.000 0.197 54 D C 2.025 178.362 176.300 0.062 0.000 0.984 54 D CA 4.009 58.068 54.000 0.098 0.000 0.826 54 D CB -0.042 40.669 40.800 -0.149 0.000 0.973 54 D HN 0.352 8.526 8.370 0.046 0.223 0.460 55 E N -0.821 119.392 120.200 0.022 0.000 2.204 55 E HA -0.231 4.098 4.350 -0.033 0.000 0.194 55 E C 2.875 179.581 176.600 0.177 0.000 0.989 55 E CA 2.700 59.125 56.400 0.042 0.000 0.824 55 E CB 0.050 29.757 29.700 0.012 0.000 0.756 55 E HN -0.468 7.893 8.360 0.001 0.000 0.477 56 I N -0.792 119.947 120.570 0.281 0.000 2.617 56 I HA -0.183 4.127 4.170 0.233 0.000 0.256 56 I C 1.475 177.789 176.117 0.328 0.000 1.167 56 I CA 3.157 64.662 61.300 0.341 0.000 1.469 56 I CB 0.231 38.514 38.000 0.472 0.000 1.098 56 I HN -0.583 7.701 8.210 0.297 0.105 0.436 57 F N 0.807 120.911 119.950 0.255 0.000 2.163 57 F HA -0.324 3.908 4.527 -0.492 0.000 0.297 57 F C 1.789 177.673 175.800 0.141 0.000 1.094 57 F CA 3.858 61.879 58.000 0.035 0.000 1.290 57 F CB 0.727 39.894 39.000 0.278 0.000 1.017 57 F HN -0.357 8.111 8.300 0.621 0.205 0.483 58 Y N -3.527 116.821 120.300 0.080 0.000 2.561 58 Y HA -0.152 4.345 4.550 -0.087 0.000 0.291 58 Y C 1.314 177.175 175.900 -0.064 0.000 1.141 58 Y CA 0.844 58.941 58.100 -0.006 0.000 1.303 58 Y CB -0.726 37.787 38.460 0.089 0.000 1.015 58 Y HN 0.101 8.775 8.280 0.657 0.000 0.547 59 T N -4.093 110.520 114.554 0.098 0.000 3.081 59 T HA -0.112 4.261 4.350 0.039 0.000 0.250 59 T C 0.415 175.086 174.700 -0.049 0.000 1.100 59 T CA 1.010 63.130 62.100 0.034 0.000 1.038 59 T CB 0.089 68.996 68.868 0.065 0.000 0.962 59 T HN -0.562 7.600 8.240 0.140 0.161 0.516 60 L N -0.009 121.123 121.223 -0.151 0.000 2.700 60 L HA 0.183 4.444 4.340 -0.131 0.000 0.234 60 L C -1.358 175.355 176.870 -0.261 0.000 1.156 60 L CA -0.593 54.118 54.840 -0.216 0.000 0.946 60 L CB 0.509 42.370 42.059 -0.330 0.000 1.216 60 L HN -0.824 7.127 8.230 -0.184 0.168 0.493 61 S N -3.772 111.783 115.700 -0.242 0.000 3.644 61 S HA -0.213 4.137 4.470 -0.199 0.000 0.584 61 S C -2.458 171.938 174.600 -0.339 0.000 0.658 61 S CA 0.157 58.218 58.200 -0.232 0.000 1.414 61 S CB -0.559 62.550 63.200 -0.152 0.000 0.901 61 S HN -0.655 7.451 8.310 -0.195 0.087 0.867 62 P HA 0.160 4.384 4.420 -0.550 -0.134 0.292 62 P C -0.886 176.264 177.300 -0.250 0.000 1.287 62 P CA -0.893 61.914 63.100 -0.487 0.000 0.800 62 P CB 0.838 32.158 31.700 -0.632 0.000 0.945 63 V N 5.902 125.722 119.914 -0.157 0.000 2.313 63 V HA 0.052 4.116 4.120 -0.093 0.000 0.278 63 V C -0.268 175.807 176.094 -0.031 0.000 1.017 63 V CA -0.734 61.515 62.300 -0.085 0.000 0.823 63 V CB 0.153 31.937 31.823 -0.065 0.000 1.010 63 V HN 0.722 8.816 8.190 -0.160 0.000 0.443 64 N N 9.309 127.994 118.700 -0.025 0.000 2.747 64 N HA -0.281 4.459 4.740 0.001 0.000 0.249 64 N C -0.145 175.393 175.510 0.046 0.000 1.107 64 N CA 0.747 53.801 53.050 0.007 0.000 0.707 64 N CB -0.981 37.512 38.487 0.009 0.000 1.054 64 N HN 0.985 9.337 8.380 -0.048 0.000 0.555 65 G N -6.718 102.132 108.800 0.083 0.000 2.175 65 G HA2 -0.475 3.635 3.960 0.249 0.000 0.244 65 G HA3 -0.475 3.557 3.960 0.120 0.000 0.244 65 G C -1.881 173.216 174.900 0.330 0.000 0.982 65 G CA -0.035 45.177 45.100 0.187 0.000 0.641 65 G HN 0.146 8.423 8.290 0.040 0.036 0.527 66 K N -0.844 119.709 120.400 0.254 0.000 2.385 66 K HA 0.910 5.718 4.320 0.488 -0.195 0.248 66 K C -1.619 175.017 176.600 0.061 0.000 0.955 66 K CA -1.713 54.738 56.287 0.273 0.000 0.816 66 K CB 3.959 36.544 32.500 0.142 0.000 1.250 66 K HN -0.672 7.486 8.250 0.127 0.168 0.434 67 I N -3.139 117.437 120.570 0.009 0.000 2.797 67 I HA 0.608 4.640 4.170 -0.231 0.000 0.307 67 I C -0.949 175.158 176.117 -0.016 0.000 1.033 67 I CA -2.640 58.545 61.300 -0.192 0.000 1.071 67 I CB 3.550 41.247 38.000 -0.505 0.000 1.255 67 I HN 0.801 9.036 8.210 0.213 0.103 0.445 68 T N -2.113 112.419 114.554 -0.037 0.000 2.898 68 T HA 0.124 4.516 4.350 0.070 0.000 0.301 68 T C 1.610 176.372 174.700 0.103 0.000 1.049 68 T CA -0.976 61.145 62.100 0.035 0.000 1.095 68 T CB 0.745 69.609 68.868 -0.006 0.000 0.976 68 T HN 0.450 8.627 8.240 -0.105 0.000 0.539 69 G N 0.050 108.944 108.800 0.156 0.000 2.598 69 G HA2 -0.204 3.999 3.960 0.405 0.000 0.215 69 G HA3 -0.204 3.799 3.960 0.072 0.000 0.215 69 G C 0.802 175.740 174.900 0.064 0.000 1.131 69 G CA 1.292 46.504 45.100 0.185 0.000 0.785 69 G HN 0.881 9.248 8.290 0.129 0.000 0.539 70 A N 1.492 124.328 122.820 0.027 0.000 1.897 70 A HA -0.133 4.180 4.320 -0.012 0.000 0.215 70 A C 1.985 179.582 177.584 0.021 0.000 1.181 70 A CA 2.724 54.763 52.037 0.003 0.000 0.620 70 A CB -0.322 18.671 19.000 -0.012 0.000 0.821 70 A HN 0.315 8.416 8.150 0.027 0.066 0.443 71 N N -1.522 117.187 118.700 0.016 0.000 2.333 71 N HA -0.174 4.571 4.740 0.008 0.000 0.178 71 N C 1.838 177.392 175.510 0.074 0.000 1.018 71 N CA 2.915 55.968 53.050 0.004 0.000 0.882 71 N CB 0.379 38.820 38.487 -0.077 0.000 0.984 71 N HN -0.631 7.753 8.380 0.008 0.000 0.434 72 A N 0.853 123.761 122.820 0.147 0.000 1.877 72 A HA -0.261 4.330 4.320 0.452 0.000 0.216 72 A C 1.553 179.292 177.584 0.260 0.000 1.186 72 A CA 3.376 55.612 52.037 0.332 0.000 0.620 72 A CB -0.747 18.552 19.000 0.498 0.000 0.822 72 A HN -0.311 7.912 8.150 0.121 0.000 0.443 73 K N -1.623 118.878 120.400 0.167 0.000 2.074 73 K HA -0.385 3.993 4.320 0.097 0.000 0.209 73 K C 1.814 178.462 176.600 0.079 0.000 1.048 73 K CA 3.504 59.844 56.287 0.089 0.000 0.926 73 K CB -0.219 32.291 32.500 0.016 0.000 0.713 73 K HN -0.031 8.191 8.250 0.152 0.119 0.444 74 K N -1.423 119.021 120.400 0.075 0.000 2.032 74 K HA -0.373 3.973 4.320 0.043 0.000 0.209 74 K C 2.205 178.855 176.600 0.083 0.000 1.048 74 K CA 3.403 59.727 56.287 0.062 0.000 0.927 74 K CB -0.176 32.352 32.500 0.046 0.000 0.712 74 K HN -0.506 7.697 8.250 0.073 0.092 0.441 75 E N -0.126 120.152 120.200 0.131 0.000 2.058 75 E HA -0.303 4.121 4.350 0.122 0.000 0.194 75 E C 2.567 179.230 176.600 0.104 0.000 0.997 75 E CA 2.646 59.135 56.400 0.148 0.000 0.801 75 E CB -0.654 29.207 29.700 0.270 0.000 0.746 75 E HN -0.460 7.992 8.360 0.154 0.000 0.450 76 M N -1.947 117.721 119.600 0.114 0.000 2.080 76 M HA -0.321 4.194 4.480 0.059 0.000 0.260 76 M C 2.476 178.806 176.300 0.051 0.000 1.068 76 M CA 3.165 58.512 55.300 0.079 0.000 1.109 76 M CB -0.350 32.312 32.600 0.103 0.000 1.342 76 M HN 0.087 8.469 8.290 0.152 0.000 0.405 77 V N -6.654 113.290 119.914 0.049 0.000 2.871 77 V HA -0.198 3.937 4.120 0.026 0.000 0.256 77 V C 1.621 177.733 176.094 0.029 0.000 1.082 77 V CA 2.527 64.846 62.300 0.032 0.000 1.105 77 V CB -0.319 31.519 31.823 0.025 0.000 0.713 77 V HN 0.035 8.260 8.190 0.059 0.000 0.473 78 K N 0.380 120.802 120.400 0.038 0.000 2.217 78 K HA -0.136 4.201 4.320 0.027 0.000 0.202 78 K C 1.748 178.364 176.600 0.026 0.000 1.051 78 K CA 1.567 57.874 56.287 0.033 0.000 0.952 78 K CB -0.597 31.929 32.500 0.044 0.000 0.736 78 K HN -0.253 7.895 8.250 0.049 0.132 0.453 79 S N -2.686 113.029 115.700 0.025 0.000 2.631 79 S HA 0.005 4.481 4.470 0.011 0.000 0.217 79 S C -1.414 173.191 174.600 0.009 0.000 0.958 79 S CA 0.591 58.798 58.200 0.012 0.000 0.920 79 S CB -0.003 63.197 63.200 0.001 0.000 0.776 79 S HN -0.534 7.663 8.310 0.032 0.132 0.517 80 K N -3.521 116.887 120.400 0.013 0.000 3.129 80 K HA -0.390 3.937 4.320 0.012 0.000 0.273 80 K C -0.844 175.762 176.600 0.009 0.000 1.123 80 K CA 0.861 57.154 56.287 0.011 0.000 0.800 80 K CB -3.001 29.504 32.500 0.009 0.000 1.238 80 K HN -0.613 7.443 8.250 0.018 0.205 0.492 81 L N -0.561 120.669 121.223 0.011 0.000 2.326 81 L HA 0.268 4.613 4.340 0.008 0.000 0.278 81 L C -1.775 175.103 176.870 0.013 0.000 1.092 81 L CA -2.573 52.273 54.840 0.011 0.000 0.810 81 L CB -0.062 42.005 42.059 0.012 0.000 1.153 81 L HN -0.927 7.287 8.230 0.014 0.025 0.439 82 P HA -0.029 4.396 4.420 0.008 0.000 0.268 82 P C -0.404 176.903 177.300 0.012 0.000 1.208 82 P CA -0.358 62.748 63.100 0.010 0.000 0.777 82 P CB 0.857 32.563 31.700 0.009 0.000 0.875 83 N N 1.098 119.802 118.700 0.007 0.000 2.205 83 N HA -0.397 4.345 4.740 0.004 0.000 0.186 83 N C 1.563 177.078 175.510 0.009 0.000 1.015 83 N CA 4.006 57.059 53.050 0.004 0.000 0.862 83 N CB -0.434 38.051 38.487 -0.004 0.000 0.986 83 N HN 0.379 8.762 8.380 0.005 0.000 0.429 84 T N -1.649 112.911 114.554 0.011 0.000 2.708 84 T HA -0.303 4.056 4.350 0.015 0.000 0.266 84 T C 1.808 176.523 174.700 0.026 0.000 1.037 84 T CA 3.599 65.708 62.100 0.016 0.000 1.146 84 T CB -0.747 68.129 68.868 0.013 0.000 0.865 84 T HN 0.276 8.502 8.240 0.009 0.019 0.435 85 V N 2.429 122.358 119.914 0.025 0.000 2.515 85 V HA -0.392 3.746 4.120 0.031 0.000 0.250 85 V C 1.795 177.916 176.094 0.045 0.000 1.058 85 V CA 3.176 65.494 62.300 0.030 0.000 1.064 85 V CB -0.485 31.350 31.823 0.021 0.000 0.675 85 V HN -0.846 7.276 8.190 0.019 0.080 0.461 86 L N -0.654 120.596 121.223 0.045 0.000 2.012 86 L HA -0.313 4.074 4.340 0.078 0.000 0.210 86 L C 2.522 179.455 176.870 0.104 0.000 1.073 86 L CA 3.124 58.004 54.840 0.067 0.000 0.748 86 L CB -0.937 41.147 42.059 0.041 0.000 0.891 86 L HN 0.466 8.623 8.230 0.032 0.092 0.431 87 G N -2.818 106.026 108.800 0.073 0.000 2.408 87 G HA2 -0.358 3.669 3.960 0.111 0.000 0.217 87 G HA3 -0.358 3.636 3.960 0.056 0.000 0.217 87 G C 1.137 176.118 174.900 0.134 0.000 1.150 87 G CA 1.836 46.993 45.100 0.095 0.000 0.776 87 G HN -0.173 8.144 8.290 0.045 0.000 0.542 88 K N 2.018 122.474 120.400 0.092 0.000 2.009 88 K HA -0.276 4.089 4.320 0.075 0.000 0.210 88 K C 2.317 178.971 176.600 0.091 0.000 1.049 88 K CA 3.025 59.358 56.287 0.078 0.000 0.929 88 K CB -0.354 32.176 32.500 0.049 0.000 0.714 88 K HN -0.504 7.708 8.250 0.070 0.080 0.440 89 I N -1.371 119.257 120.570 0.096 0.000 2.179 89 I HA -0.387 3.805 4.170 0.035 0.000 0.242 89 I C 1.924 178.112 176.117 0.119 0.000 1.088 89 I CA 2.673 64.020 61.300 0.079 0.000 1.357 89 I CB -1.081 36.958 38.000 0.064 0.000 1.051 89 I HN 0.061 8.326 8.210 0.092 0.000 0.409 90 W N -0.132 121.177 121.300 0.015 0.000 2.335 90 W HA -0.547 4.136 4.660 0.039 0.000 0.311 90 W C 1.627 178.163 176.519 0.029 0.000 1.213 90 W CA 3.596 60.959 57.345 0.030 0.000 1.274 90 W CB 0.034 29.514 29.460 0.034 0.000 1.148 90 W HN -0.133 8.250 8.180 0.340 0.000 0.498 91 K N -0.936 119.617 120.400 0.254 0.000 2.113 91 K HA -0.413 4.019 4.320 0.187 0.000 0.208 91 K C 2.293 178.912 176.600 0.032 0.000 1.047 91 K CA 3.332 59.706 56.287 0.144 0.000 0.928 91 K CB -0.241 32.336 32.500 0.128 0.000 0.716 91 K HN -0.178 8.255 8.250 0.305 0.000 0.446 92 L N -3.976 117.256 121.223 0.015 0.000 2.307 92 L HA -0.138 4.199 4.340 -0.006 0.000 0.211 92 L C 0.670 177.511 176.870 -0.049 0.000 1.099 92 L CA 1.488 56.321 54.840 -0.011 0.000 0.816 92 L CB 0.149 42.208 42.059 -0.000 0.000 0.952 92 L HN -0.601 7.535 8.230 0.043 0.119 0.455 93 A N -3.194 119.564 122.820 -0.103 0.000 1.898 93 A HA -0.129 4.149 4.320 -0.069 0.000 0.214 93 A C -0.383 177.076 177.584 -0.208 0.000 1.183 93 A CA 1.217 53.166 52.037 -0.146 0.000 0.622 93 A CB 1.140 20.021 19.000 -0.199 0.000 0.824 93 A HN -0.292 7.702 8.150 -0.098 0.097 0.444 94 D N -1.466 118.723 120.400 -0.352 0.000 2.467 94 D HA 0.095 4.710 4.640 -0.253 -0.127 0.220 94 D C -0.022 176.182 176.300 -0.159 0.000 1.103 94 D CA -0.434 53.364 54.000 -0.335 0.000 0.886 94 D CB -0.020 40.408 40.800 -0.621 0.000 1.025 94 D HN -0.244 7.880 8.370 -0.409 0.000 0.514 95 V N 3.961 123.814 119.914 -0.101 0.000 2.358 95 V HA -0.254 3.840 4.120 -0.043 0.000 0.246 95 V C 1.230 177.304 176.094 -0.034 0.000 1.047 95 V CA 2.427 64.693 62.300 -0.057 0.000 1.035 95 V CB 0.570 32.357 31.823 -0.060 0.000 0.658 95 V HN 0.220 8.347 8.190 -0.106 0.000 0.452 96 D N -2.921 117.457 120.400 -0.037 0.000 2.305 96 D HA -0.113 4.524 4.640 -0.006 0.000 0.206 96 D C -0.065 176.246 176.300 0.018 0.000 0.974 96 D CA 0.482 54.475 54.000 -0.011 0.000 0.871 96 D CB 0.664 41.454 40.800 -0.017 0.000 0.947 96 D HN -0.066 8.270 8.370 -0.057 0.000 0.516 97 K N -1.920 118.492 120.400 0.020 0.000 3.549 97 K HA -0.256 4.201 4.320 0.116 -0.067 0.275 97 K C -0.640 176.033 176.600 0.122 0.000 1.060 97 K CA 0.776 57.123 56.287 0.101 0.000 0.812 97 K CB -2.549 30.029 32.500 0.130 0.000 1.374 97 K HN -0.156 8.105 8.250 -0.028 -0.028 0.455 98 D N -0.986 119.473 120.400 0.099 0.000 2.328 98 D HA 0.023 4.718 4.640 0.091 0.000 0.221 98 D C 1.233 177.633 176.300 0.167 0.000 1.072 98 D CA -0.487 53.575 54.000 0.103 0.000 0.850 98 D CB 0.084 40.921 40.800 0.061 0.000 0.922 98 D HN -0.068 8.645 8.370 0.053 -0.311 0.516 99 G N -0.686 108.292 108.800 0.297 0.000 2.302 99 G HA2 -0.473 3.863 3.960 0.625 0.000 0.263 99 G HA3 -0.473 3.640 3.960 0.254 0.000 0.263 99 G C -1.625 173.552 174.900 0.462 0.000 0.995 99 G CA 1.049 46.401 45.100 0.419 0.000 0.622 99 G HN 0.393 8.794 8.290 0.323 0.083 0.538 100 L N -1.745 119.648 121.223 0.282 0.000 2.330 100 L HA 0.254 4.774 4.340 0.300 0.000 0.271 100 L C -0.783 176.175 176.870 0.146 0.000 1.013 100 L CA -1.989 52.989 54.840 0.229 0.000 0.816 100 L CB 2.569 44.713 42.059 0.142 0.000 1.287 100 L HN -0.805 7.524 8.230 0.205 0.024 0.435 101 L N 1.849 123.176 121.223 0.173 0.000 2.265 101 L HA 0.389 4.933 4.340 0.011 -0.197 0.289 101 L C -0.395 176.638 176.870 0.271 0.000 1.033 101 L CA -1.401 53.530 54.840 0.151 0.000 0.814 101 L CB 0.956 43.162 42.059 0.246 0.000 1.203 101 L HN 0.129 8.491 8.230 0.221 0.000 0.423 102 D N 5.219 125.711 120.400 0.153 0.000 2.363 102 D HA 0.202 5.157 4.640 0.193 -0.199 0.240 102 D C 1.675 177.929 176.300 -0.076 0.000 1.236 102 D CA 1.719 55.784 54.000 0.109 0.000 0.927 102 D CB 1.450 42.267 40.800 0.028 0.000 1.150 102 D HN 0.499 9.305 8.370 0.074 -0.391 0.458 103 D N 0.267 120.388 120.400 -0.465 0.000 2.149 103 D HA -0.379 2.891 4.640 -2.283 0.000 0.198 103 D C 1.786 177.926 176.300 -0.267 0.000 0.990 103 D CA 3.972 57.364 54.000 -1.012 0.000 0.839 103 D CB -0.482 39.894 40.800 -0.706 0.000 0.948 103 D HN 0.012 8.240 8.370 -0.236 0.000 0.460 104 E N -0.073 120.108 120.200 -0.032 0.000 2.028 104 E HA -0.327 4.227 4.350 0.339 0.000 0.191 104 E C 2.199 178.968 176.600 0.283 0.000 0.988 104 E CA 3.275 59.819 56.400 0.239 0.000 0.799 104 E CB -1.223 28.579 29.700 0.171 0.000 0.755 104 E HN 0.491 8.805 8.360 -0.063 0.009 0.447 105 E N -0.121 120.161 120.200 0.138 0.000 2.077 105 E HA -0.285 4.138 4.350 0.122 0.000 0.193 105 E C 2.427 179.075 176.600 0.080 0.000 0.989 105 E CA 2.555 59.009 56.400 0.089 0.000 0.800 105 E CB -0.221 29.474 29.700 -0.009 0.000 0.746 105 E HN -0.051 8.280 8.360 0.073 0.072 0.452 106 F N 0.500 120.451 119.950 0.002 0.000 2.234 106 F HA -0.340 4.206 4.527 0.031 0.000 0.299 106 F C 0.837 176.633 175.800 -0.006 0.000 1.087 106 F CA 3.062 61.097 58.000 0.058 0.000 1.340 106 F CB 0.115 39.294 39.000 0.299 0.000 1.031 106 F HN 0.403 8.850 8.300 0.246 0.000 0.500 107 A N 0.456 123.274 122.820 -0.003 0.000 1.902 107 A HA -0.378 3.881 4.320 -0.101 0.000 0.217 107 A C 1.567 178.955 177.584 -0.326 0.000 1.181 107 A CA 3.222 55.207 52.037 -0.087 0.000 0.623 107 A CB -0.864 18.186 19.000 0.082 0.000 0.818 107 A HN -0.231 7.914 8.150 0.119 0.077 0.443 108 L N -1.094 120.010 121.223 -0.199 0.000 2.005 108 L HA -0.422 3.755 4.340 -0.272 0.000 0.207 108 L C 1.524 178.257 176.870 -0.228 0.000 1.072 108 L CA 3.003 57.732 54.840 -0.185 0.000 0.744 108 L CB -0.020 42.062 42.059 0.038 0.000 0.895 108 L HN -0.448 7.660 8.230 -0.051 0.091 0.433 109 A N -1.025 121.644 122.820 -0.252 0.000 1.859 109 A HA -0.490 3.727 4.320 -0.172 0.000 0.217 109 A C 1.752 179.091 177.584 -0.408 0.000 1.198 109 A CA 3.272 55.148 52.037 -0.267 0.000 0.629 109 A CB -1.002 17.867 19.000 -0.217 0.000 0.830 109 A HN 0.264 8.292 8.150 -0.203 0.000 0.446 110 N N -2.300 115.966 118.700 -0.722 0.000 2.137 110 N HA -0.447 3.919 4.740 -0.622 0.000 0.190 110 N C 1.710 176.756 175.510 -0.773 0.000 1.017 110 N CA 3.616 56.157 53.050 -0.847 0.000 0.859 110 N CB 0.165 37.922 38.487 -1.218 0.000 1.002 110 N HN 0.098 7.846 8.380 -0.871 0.110 0.428 111 H N 1.393 119.913 119.070 -0.917 0.000 2.293 111 H HA -0.212 4.002 4.556 -0.569 0.000 0.300 111 H C 2.513 177.643 175.328 -0.330 0.000 1.082 111 H CA 3.771 59.472 56.048 -0.579 0.000 1.308 111 H CB 0.153 29.684 29.762 -0.386 0.000 1.375 111 H HN -0.364 7.372 8.280 -0.759 0.089 0.495 112 L N -1.609 119.484 121.223 -0.216 0.000 2.043 112 L HA -0.478 3.768 4.340 -0.157 0.000 0.212 112 L C 2.362 179.116 176.870 -0.193 0.000 1.075 112 L CA 3.449 58.186 54.840 -0.171 0.000 0.752 112 L CB -0.403 41.596 42.059 -0.100 0.000 0.891 112 L HN -0.175 7.947 8.230 -0.179 0.000 0.432 113 I N -1.207 119.238 120.570 -0.208 0.000 2.099 113 I HA -0.658 3.448 4.170 -0.106 0.000 0.239 113 I C 2.135 178.152 176.117 -0.166 0.000 1.066 113 I CA 4.381 65.585 61.300 -0.160 0.000 1.324 113 I CB -0.526 37.376 38.000 -0.162 0.000 1.037 113 I HN 0.225 8.279 8.210 -0.248 0.007 0.401 114 K N -1.812 118.452 120.400 -0.226 0.000 2.148 114 K HA -0.235 4.011 4.320 -0.123 0.000 0.204 114 K C 2.801 179.260 176.600 -0.236 0.000 1.050 114 K CA 1.626 57.800 56.287 -0.189 0.000 0.942 114 K CB -0.796 31.605 32.500 -0.165 0.000 0.724 114 K HN -0.305 7.769 8.250 -0.294 0.000 0.446 115 V N 0.537 120.235 119.914 -0.359 0.000 2.490 115 V HA -0.456 3.516 4.120 -0.548 -0.181 0.250 115 V C 1.692 177.643 176.094 -0.239 0.000 1.061 115 V CA 4.204 66.237 62.300 -0.445 0.000 1.064 115 V CB -0.372 31.139 31.823 -0.521 0.000 0.670 115 V HN 0.443 8.377 8.190 -0.412 0.009 0.461 116 K N -0.429 119.889 120.400 -0.137 0.000 2.097 116 K HA -0.108 4.443 4.320 0.002 -0.230 0.205 116 K C 3.306 179.894 176.600 -0.021 0.000 1.050 116 K CA 1.673 57.934 56.287 -0.043 0.000 0.938 116 K CB -0.498 31.980 32.500 -0.038 0.000 0.718 116 K HN -0.266 7.783 8.250 -0.164 0.103 0.442 117 L N -1.708 119.486 121.223 -0.049 0.000 2.201 117 L HA -0.212 4.122 4.340 -0.010 0.000 0.212 117 L C 1.539 178.407 176.870 -0.003 0.000 1.105 117 L CA 2.197 57.022 54.840 -0.025 0.000 0.775 117 L CB -0.254 41.783 42.059 -0.036 0.000 0.913 117 L HN -0.235 7.853 8.230 -0.085 0.091 0.440 118 E N -4.004 116.189 120.200 -0.012 0.000 2.265 118 E HA -0.165 4.210 4.350 0.042 0.000 0.196 118 E C 0.710 177.411 176.600 0.168 0.000 0.996 118 E CA 0.915 57.355 56.400 0.067 0.000 0.832 118 E CB 0.461 30.166 29.700 0.009 0.000 0.756 118 E HN -0.240 7.956 8.360 -0.076 0.119 0.491 119 G N -2.638 106.251 108.800 0.147 0.000 2.154 119 G HA2 -0.285 3.710 3.960 0.059 0.000 0.186 119 G HA3 -0.285 3.717 3.960 0.071 0.000 0.186 119 G C -0.301 174.672 174.900 0.122 0.000 1.000 119 G CA -0.204 44.958 45.100 0.104 0.000 0.664 119 G HN -0.468 7.692 8.290 0.096 0.187 0.513 120 H N 0.507 119.560 119.070 -0.028 0.000 2.505 120 H HA 0.158 4.705 4.556 -0.015 0.000 0.355 120 H C -0.949 174.367 175.328 -0.020 0.000 1.179 120 H CA -0.567 55.467 56.048 -0.023 0.000 1.343 120 H CB 1.602 31.346 29.762 -0.030 0.000 1.501 120 H HN -0.200 8.292 8.280 0.353 0.000 0.569 121 E N 0.278 120.545 120.200 0.112 0.000 2.249 121 E HA 0.276 4.656 4.350 0.051 0.000 0.263 121 E C -0.904 175.731 176.600 0.057 0.000 0.950 121 E CA -1.179 55.257 56.400 0.060 0.000 0.827 121 E CB 3.116 32.836 29.700 0.034 0.000 1.220 121 E HN 0.157 8.576 8.360 0.099 0.000 0.411 122 L N -1.831 119.413 121.223 0.035 0.000 2.317 122 L HA 0.590 4.951 4.340 0.036 0.000 0.281 122 L C -1.371 175.515 176.870 0.027 0.000 1.024 122 L CA -2.608 52.250 54.840 0.029 0.000 0.810 122 L CB -0.505 41.564 42.059 0.017 0.000 1.240 122 L HN -0.052 8.195 8.230 0.029 0.000 0.427 123 P HA -0.061 4.374 4.420 0.024 0.000 0.233 123 P C -0.807 176.505 177.300 0.019 0.000 1.167 123 P CA 0.223 63.337 63.100 0.024 0.000 0.770 123 P CB 0.057 31.773 31.700 0.026 0.000 0.837 124 A N -4.657 118.174 122.820 0.018 0.000 2.861 124 A HA -0.337 3.995 4.320 0.019 0.000 0.261 124 A C -1.523 176.071 177.584 0.015 0.000 1.351 124 A CA 0.838 52.886 52.037 0.019 0.000 0.904 124 A CB -0.787 18.226 19.000 0.022 0.000 1.076 124 A HN -0.173 7.928 8.150 0.018 0.059 0.729 125 D N -3.275 117.131 120.400 0.010 0.000 2.527 125 D HA 0.267 4.912 4.640 0.008 0.000 0.233 125 D C -1.347 174.948 176.300 -0.009 0.000 1.063 125 D CA -0.868 53.135 54.000 0.005 0.000 0.880 125 D CB 1.718 42.523 40.800 0.008 0.000 1.457 125 D HN -0.651 7.666 8.370 0.010 0.060 0.475 126 L N 3.553 124.767 121.223 -0.015 0.000 2.277 126 L HA 0.469 4.783 4.340 -0.044 0.000 0.284 126 L C -2.378 174.460 176.870 -0.052 0.000 1.028 126 L CA -2.868 51.952 54.840 -0.034 0.000 0.835 126 L CB 0.790 42.836 42.059 -0.021 0.000 1.215 126 L HN 0.017 8.243 8.230 -0.006 0.000 0.425 127 P HA 0.472 4.859 4.420 -0.055 0.000 0.276 127 P C -1.188 176.022 177.300 -0.150 0.000 1.244 127 P CA -2.013 61.005 63.100 -0.136 0.000 0.801 127 P CB -0.046 31.506 31.700 -0.246 0.000 1.006 128 P HA -0.218 4.182 4.420 -0.033 0.000 0.219 128 P C -0.060 177.247 177.300 0.012 0.000 1.146 128 P CA 2.254 65.338 63.100 -0.027 0.000 0.808 128 P CB 0.034 31.718 31.700 -0.027 0.000 0.779 129 H N -6.358 112.738 119.070 0.043 0.000 2.539 129 H HA 0.072 4.683 4.556 0.093 0.000 0.267 129 H C -0.019 175.443 175.328 0.223 0.000 0.982 129 H CA 1.096 57.204 56.048 0.099 0.000 1.146 129 H CB -0.920 28.879 29.762 0.062 0.000 1.382 129 H HN 0.017 8.218 8.280 -0.072 0.036 0.577 130 L N -1.029 120.170 121.223 -0.040 0.000 2.672 130 L HA 0.156 4.705 4.340 0.350 0.000 0.236 130 L C -0.334 176.703 176.870 0.278 0.000 1.092 130 L CA 0.370 55.305 54.840 0.158 0.000 0.887 130 L CB 1.347 43.370 42.059 -0.060 0.000 1.168 130 L HN 0.046 7.975 8.230 -0.180 0.193 0.502 131 V N 1.055 120.991 119.914 0.036 0.000 2.470 131 V HA 0.022 4.112 4.120 -0.049 0.000 0.276 131 V C -2.113 173.757 176.094 -0.374 0.000 1.040 131 V CA -1.686 60.558 62.300 -0.093 0.000 1.008 131 V CB -0.632 31.135 31.823 -0.093 0.000 0.990 131 V HN -0.769 7.311 8.190 -0.005 0.107 0.477 132 P HA 0.057 3.209 4.420 -2.113 0.000 0.263 132 P C -1.005 175.915 177.300 -0.633 0.000 1.175 132 P CA -0.236 62.227 63.100 -1.062 0.000 0.761 132 P CB -0.101 31.171 31.700 -0.714 0.000 0.794 133 P HA -0.252 4.014 4.420 -0.257 0.000 0.216 133 P C 0.476 177.643 177.300 -0.222 0.000 1.150 133 P CA 2.502 65.409 63.100 -0.321 0.000 0.843 133 P CB 0.195 31.743 31.700 -0.253 0.000 0.787 134 S N -4.084 111.476 115.700 -0.234 0.000 2.593 134 S HA -0.026 4.374 4.470 -0.117 0.000 0.217 134 S C 0.391 174.910 174.600 -0.135 0.000 0.966 134 S CA 1.162 59.271 58.200 -0.151 0.000 0.914 134 S CB -0.318 62.804 63.200 -0.131 0.000 0.776 134 S HN 0.095 8.196 8.310 -0.310 0.023 0.523 135 K N -0.691 119.608 120.400 -0.167 0.000 2.438 135 K HA 0.165 4.429 4.320 -0.094 0.000 0.206 135 K C -1.414 175.124 176.600 -0.104 0.000 1.081 135 K CA -0.347 55.864 56.287 -0.126 0.000 1.053 135 K CB 1.521 33.938 32.500 -0.139 0.000 0.908 135 K HN -0.075 7.842 8.250 -0.226 0.198 0.556 136 R N -0.376 120.058 120.500 -0.111 0.000 2.598 136 R HA 0.145 4.445 4.340 -0.066 0.000 0.279 136 R C -0.483 175.796 176.300 -0.035 0.000 0.984 136 R CA -0.439 55.615 56.100 -0.077 0.000 0.999 136 R CB 1.258 31.499 30.300 -0.098 0.000 1.114 136 R HN -0.813 7.380 8.270 -0.130 0.000 0.493 137 R N 0.376 120.874 120.500 -0.002 0.000 2.854 137 R HA 0.250 4.604 4.340 0.023 0.000 0.271 137 R C -1.057 175.304 176.300 0.102 0.000 0.994 137 R CA -0.963 55.154 56.100 0.029 0.000 0.945 137 R CB 1.881 32.188 30.300 0.011 0.000 1.194 137 R HN 0.205 8.474 8.270 -0.003 0.000 0.476 138 H N 1.996 121.054 119.070 -0.019 0.000 2.906 138 H HA 0.293 4.843 4.556 -0.009 0.000 0.324 138 H C -1.194 174.130 175.328 -0.008 0.000 0.973 138 H CA -0.140 55.901 56.048 -0.011 0.000 1.321 138 H CB 0.463 30.221 29.762 -0.007 0.000 1.535 138 H HN 0.256 8.598 8.280 0.104 0.000 0.518 139 E N 0.000 120.019 120.200 -0.301 0.000 2.725 139 E HA 0.000 4.186 4.350 -0.273 0.000 0.291 139 E CA 0.000 56.221 56.400 -0.299 0.000 0.976 139 E CB 0.000 29.625 29.700 -0.125 0.000 0.812 139 E HN 0.000 8.284 8.360 -0.127 0.000 0.440