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 2km6_1_A DATA FIRST_RESID 3 DATA SEQUENCE MTSPQLEWTL QTLLEQLNED ELKSFKSLLW AFPLEDVLQK TPWSEVEEAD DATA SEQUENCE GKKLAEILVN TSSENWIRNA TVNILEEMNL TELCKMAKAE MMEDGQ 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 3 M HA 0.000 4.506 4.480 0.043 0.000 0.227 3 M C 0.000 176.319 176.300 0.032 0.000 1.140 3 M CA 0.000 55.321 55.300 0.035 0.000 0.988 3 M CB 0.000 32.620 32.600 0.034 0.000 1.302 4 T N -0.096 114.483 114.554 0.042 0.000 2.883 4 T HA 0.442 4.805 4.350 0.022 0.000 0.284 4 T C -0.605 174.121 174.700 0.043 0.000 1.041 4 T CA -1.154 60.967 62.100 0.034 0.000 1.007 4 T CB 2.452 71.339 68.868 0.031 0.000 1.220 4 T HN 0.166 8.438 8.240 0.055 0.000 0.552 5 S N 0.230 115.952 115.700 0.035 0.000 2.620 5 S HA 0.363 4.864 4.470 0.051 0.000 0.234 5 S C -0.339 174.294 174.600 0.056 0.000 1.064 5 S CA 1.713 59.938 58.200 0.043 0.000 0.920 5 S CB -1.816 61.401 63.200 0.030 0.000 0.826 5 S HN 0.524 8.848 8.310 0.022 0.000 0.557 6 P HA 0.060 4.518 4.420 0.063 0.000 0.215 6 P C 1.531 178.900 177.300 0.114 0.000 1.157 6 P CA 2.320 65.449 63.100 0.048 0.000 0.859 6 P CB -0.113 31.579 31.700 -0.013 0.000 0.786 7 Q N -3.257 116.591 119.800 0.080 0.000 2.226 7 Q HA -0.312 4.190 4.340 0.270 0.000 0.204 7 Q C 2.253 178.462 176.000 0.349 0.000 0.975 7 Q CA 3.294 59.226 55.803 0.214 0.000 0.866 7 Q CB -1.306 27.470 28.738 0.064 0.000 0.915 7 Q HN 0.321 8.601 8.270 0.017 0.000 0.440 8 L N 0.203 121.543 121.223 0.195 0.000 1.955 8 L HA -0.365 4.064 4.340 0.147 0.000 0.213 8 L C 1.697 178.659 176.870 0.153 0.000 1.072 8 L CA 3.748 58.679 54.840 0.152 0.000 0.755 8 L CB -0.838 41.283 42.059 0.102 0.000 0.888 8 L HN -0.082 8.105 8.230 0.139 0.127 0.432 9 E N -1.792 118.498 120.200 0.150 0.000 2.208 9 E HA -0.305 4.099 4.350 0.090 0.000 0.193 9 E C 1.929 178.613 176.600 0.138 0.000 0.988 9 E CA 2.658 59.130 56.400 0.120 0.000 0.828 9 E CB 0.015 29.777 29.700 0.103 0.000 0.763 9 E HN -0.704 7.744 8.360 0.146 0.000 0.478 10 W N 0.979 122.286 121.300 0.011 0.000 2.363 10 W HA -0.137 4.692 4.660 0.002 -0.168 0.296 10 W C 1.872 178.394 176.519 0.005 0.000 1.212 10 W CA 3.472 60.820 57.345 0.005 0.000 1.260 10 W CB -0.092 29.371 29.460 0.004 0.000 1.131 10 W HN 0.184 8.559 8.180 0.359 0.020 0.530 11 T N 2.482 116.976 114.554 -0.099 0.000 2.746 11 T HA -0.420 3.345 4.350 -0.976 0.000 0.267 11 T C 1.691 176.204 174.700 -0.311 0.000 1.039 11 T CA 5.613 67.478 62.100 -0.392 0.000 1.142 11 T CB -0.581 68.251 68.868 -0.060 0.000 0.866 11 T HN 0.032 8.327 8.240 0.252 0.095 0.444 12 L N 0.041 121.180 121.223 -0.141 0.000 1.989 12 L HA -0.450 3.846 4.340 -0.073 0.000 0.211 12 L C 1.644 178.417 176.870 -0.161 0.000 1.071 12 L CA 3.523 58.305 54.840 -0.097 0.000 0.749 12 L CB -0.690 41.359 42.059 -0.016 0.000 0.890 12 L HN -0.686 7.503 8.230 -0.059 0.005 0.431 13 Q N -2.147 117.547 119.800 -0.176 0.000 2.124 13 Q HA -0.370 3.879 4.340 -0.151 0.000 0.202 13 Q C 2.423 178.268 176.000 -0.259 0.000 0.977 13 Q CA 2.871 58.566 55.803 -0.181 0.000 0.850 13 Q CB -0.635 28.035 28.738 -0.113 0.000 0.901 13 Q HN -0.218 7.968 8.270 -0.140 0.000 0.429 14 T N 2.684 116.976 114.554 -0.436 0.000 2.788 14 T HA -0.324 3.813 4.350 -0.355 0.000 0.268 14 T C 2.098 176.622 174.700 -0.293 0.000 1.044 14 T CA 5.216 67.034 62.100 -0.470 0.000 1.139 14 T CB -0.268 68.057 68.868 -0.904 0.000 0.867 14 T HN -0.045 7.846 8.240 -0.561 0.012 0.454 15 L N 0.302 121.371 121.223 -0.257 0.000 2.044 15 L HA -0.291 3.964 4.340 -0.142 0.000 0.205 15 L C 1.591 178.370 176.870 -0.152 0.000 1.075 15 L CA 3.094 57.837 54.840 -0.161 0.000 0.747 15 L CB -0.290 41.703 42.059 -0.111 0.000 0.903 15 L HN -0.331 7.725 8.230 -0.291 0.000 0.435 16 L N -3.682 117.426 121.223 -0.192 0.000 2.610 16 L HA -0.115 4.155 4.340 -0.265 -0.089 0.232 16 L C 2.244 179.003 176.870 -0.185 0.000 1.149 16 L CA 1.786 56.483 54.840 -0.239 0.000 0.872 16 L CB -0.924 40.950 42.059 -0.308 0.000 0.992 16 L HN -0.131 7.981 8.230 -0.197 0.000 0.447 17 E N -3.104 117.003 120.200 -0.155 0.000 2.452 17 E HA -0.054 4.230 4.350 -0.111 0.000 0.197 17 E C 0.871 177.415 176.600 -0.094 0.000 1.022 17 E CA 1.160 57.490 56.400 -0.117 0.000 0.890 17 E CB 0.101 29.738 29.700 -0.104 0.000 0.918 17 E HN -0.072 8.018 8.360 -0.172 0.167 0.496 18 Q N -3.019 116.722 119.800 -0.099 0.000 2.204 18 Q HA -0.024 4.281 4.340 -0.058 0.000 0.198 18 Q C 0.472 176.436 176.000 -0.060 0.000 0.946 18 Q CA 1.335 57.096 55.803 -0.070 0.000 0.859 18 Q CB 2.043 30.740 28.738 -0.068 0.000 0.946 18 Q HN -0.516 7.519 8.270 -0.121 0.163 0.474 19 L N -4.799 116.379 121.223 -0.076 0.000 2.305 19 L HA 0.450 4.767 4.340 -0.038 0.000 0.284 19 L C -2.115 174.693 176.870 -0.105 0.000 1.013 19 L CA -0.583 54.220 54.840 -0.062 0.000 0.819 19 L CB 0.897 42.939 42.059 -0.028 0.000 1.227 19 L HN -0.411 7.759 8.230 -0.100 0.000 0.417 20 N N 2.953 121.606 118.700 -0.079 0.000 2.473 20 N HA -0.174 4.488 4.740 -0.130 0.000 0.319 20 N C 1.252 176.724 175.510 -0.062 0.000 0.632 20 N CA 0.680 53.670 53.050 -0.099 0.000 0.968 20 N CB 0.617 39.035 38.487 -0.115 0.000 2.133 20 N HN 0.115 8.465 8.380 -0.052 0.000 1.457 21 E N 2.360 122.533 120.200 -0.045 0.000 2.160 21 E HA -0.455 3.874 4.350 -0.035 0.000 0.237 21 E C 0.058 176.644 176.600 -0.022 0.000 1.069 21 E CA 3.047 59.429 56.400 -0.031 0.000 0.950 21 E CB -0.215 29.472 29.700 -0.022 0.000 0.832 21 E HN 0.393 8.726 8.360 -0.046 0.000 0.496 22 D N -7.084 113.310 120.400 -0.010 0.000 2.469 22 D HA 0.043 4.681 4.640 -0.004 0.000 0.215 22 D C 0.634 176.944 176.300 0.016 0.000 1.154 22 D CA 0.228 54.230 54.000 0.002 0.000 0.832 22 D CB -0.151 40.653 40.800 0.007 0.000 1.008 22 D HN -0.140 8.225 8.370 -0.007 0.000 0.506 23 E N -0.555 119.651 120.200 0.011 0.000 2.140 23 E HA -0.177 4.205 4.350 0.052 0.000 0.191 23 E C 1.560 178.199 176.600 0.066 0.000 0.973 23 E CA 1.813 58.236 56.400 0.037 0.000 0.829 23 E CB -0.152 29.559 29.700 0.019 0.000 0.781 23 E HN -0.723 7.425 8.360 -0.007 0.208 0.466 24 L N 0.754 121.980 121.223 0.004 0.000 2.217 24 L HA -0.221 4.109 4.340 -0.017 0.000 0.211 24 L C 1.410 178.315 176.870 0.058 0.000 1.107 24 L CA 2.653 57.480 54.840 -0.021 0.000 0.783 24 L CB -0.178 41.798 42.059 -0.137 0.000 0.919 24 L HN 0.386 8.485 8.230 -0.027 0.115 0.442 25 K N -1.581 118.841 120.400 0.035 0.000 2.097 25 K HA -0.460 3.867 4.320 0.011 0.000 0.206 25 K C 2.087 178.751 176.600 0.107 0.000 1.049 25 K CA 3.839 60.154 56.287 0.046 0.000 0.933 25 K CB -0.629 31.891 32.500 0.033 0.000 0.717 25 K HN 0.190 8.421 8.250 0.017 0.029 0.442 26 S N 0.515 116.288 115.700 0.123 0.000 2.345 26 S HA -0.260 4.282 4.470 0.119 0.000 0.220 26 S C 1.633 176.349 174.600 0.194 0.000 1.031 26 S CA 2.809 61.092 58.200 0.138 0.000 0.996 26 S CB -0.156 63.114 63.200 0.117 0.000 0.882 26 S HN -0.834 7.539 8.310 0.104 0.000 0.445 27 F N 3.688 123.670 119.950 0.054 0.000 2.087 27 F HA -0.416 4.162 4.527 0.085 0.000 0.299 27 F C 1.054 176.924 175.800 0.116 0.000 1.100 27 F CA 3.529 61.573 58.000 0.072 0.000 1.226 27 F CB 0.034 39.055 39.000 0.035 0.000 0.983 27 F HN -0.264 8.173 8.300 0.318 0.053 0.479 28 K N -2.949 117.687 120.400 0.392 0.000 2.097 28 K HA -0.441 4.091 4.320 0.353 0.000 0.206 28 K C 2.603 179.419 176.600 0.359 0.000 1.049 28 K CA 3.145 59.591 56.287 0.264 0.000 0.933 28 K CB -0.468 31.976 32.500 -0.094 0.000 0.717 28 K HN 0.409 8.860 8.250 0.335 0.000 0.442 29 S N -0.598 115.288 115.700 0.310 0.000 2.395 29 S HA -0.197 4.528 4.470 0.425 0.000 0.225 29 S C 1.447 176.209 174.600 0.269 0.000 1.027 29 S CA 2.537 60.929 58.200 0.320 0.000 0.965 29 S CB -0.126 63.205 63.200 0.218 0.000 0.812 29 S HN -0.633 7.696 8.310 0.248 0.129 0.482 30 L N -0.294 121.044 121.223 0.191 0.000 2.109 30 L HA -0.243 4.178 4.340 0.136 0.000 0.207 30 L C 2.199 179.194 176.870 0.209 0.000 1.086 30 L CA 2.858 57.782 54.840 0.140 0.000 0.760 30 L CB 0.017 42.100 42.059 0.041 0.000 0.910 30 L HN -0.202 8.051 8.230 0.174 0.082 0.437 31 L N -0.509 120.851 121.223 0.228 0.000 2.141 31 L HA -0.241 4.441 4.340 0.570 0.000 0.209 31 L C 1.136 177.983 176.870 -0.038 0.000 1.094 31 L CA 3.218 58.222 54.840 0.273 0.000 0.763 31 L CB 0.060 42.340 42.059 0.368 0.000 0.908 31 L HN 0.043 8.377 8.230 0.188 0.010 0.437 32 W N -3.539 117.735 121.300 -0.043 0.000 3.256 32 W HA -0.068 4.485 4.660 -0.179 0.000 0.269 32 W C -0.530 175.917 176.519 -0.120 0.000 1.310 32 W CA 0.360 57.657 57.345 -0.080 0.000 1.673 32 W CB 0.235 29.747 29.460 0.086 0.000 1.115 32 W HN -0.566 7.775 8.180 0.499 0.139 0.686 33 A N -2.017 120.824 122.820 0.035 0.000 2.197 33 A HA 0.109 4.445 4.320 0.026 0.000 0.210 33 A C -0.566 177.037 177.584 0.032 0.000 1.180 33 A CA 0.441 52.502 52.037 0.041 0.000 0.846 33 A CB 0.950 20.012 19.000 0.103 0.000 0.884 33 A HN -0.543 7.433 8.150 0.079 0.221 0.487 34 F N -1.244 118.706 119.950 0.001 0.000 2.403 34 F HA 0.497 5.015 4.527 -0.015 0.000 0.326 34 F C -2.517 173.263 175.800 -0.033 0.000 1.081 34 F CA -4.610 53.381 58.000 -0.014 0.000 1.041 34 F CB -0.233 38.758 39.000 -0.015 0.000 1.234 34 F HN -0.676 7.506 8.300 -0.197 0.000 0.503 35 P HA -0.038 4.352 4.420 -0.049 0.000 0.264 35 P C -1.667 175.725 177.300 0.155 0.000 1.229 35 P CA -0.120 63.038 63.100 0.097 0.000 0.780 35 P CB -0.013 31.763 31.700 0.127 0.000 0.808 36 L N 5.208 126.343 121.223 -0.147 0.000 2.369 36 L HA 0.024 4.391 4.340 0.046 0.000 0.279 36 L C -0.206 176.632 176.870 -0.054 0.000 1.108 36 L CA -0.467 54.282 54.840 -0.153 0.000 0.852 36 L CB -0.038 41.750 42.059 -0.452 0.000 1.169 36 L HN -0.027 8.039 8.230 -0.273 0.000 0.452 37 E N 3.142 123.351 120.200 0.016 0.000 2.167 37 E HA 0.028 4.367 4.350 -0.018 0.000 0.284 37 E C -0.064 176.448 176.600 -0.146 0.000 1.016 37 E CA -0.376 55.995 56.400 -0.049 0.000 0.817 37 E CB 0.755 30.445 29.700 -0.016 0.000 1.080 37 E HN 0.278 8.708 8.360 0.118 0.000 0.397 38 D N 5.352 125.689 120.400 -0.105 0.000 4.595 38 D HA -0.456 4.138 4.640 -0.077 0.000 0.264 38 D C 0.547 176.781 176.300 -0.109 0.000 0.517 38 D CA 3.171 57.111 54.000 -0.101 0.000 1.451 38 D CB -0.449 40.292 40.800 -0.098 0.000 0.886 38 D HN 0.606 8.931 8.370 -0.076 0.000 0.361 39 V N 0.146 119.977 119.914 -0.138 0.000 2.719 39 V HA -0.191 3.884 4.120 -0.075 0.000 0.252 39 V C 1.578 177.608 176.094 -0.107 0.000 1.065 39 V CA 2.075 64.308 62.300 -0.110 0.000 1.086 39 V CB 0.149 31.903 31.823 -0.114 0.000 0.700 39 V HN -0.260 7.823 8.190 -0.178 0.000 0.467 40 L N -0.838 120.287 121.223 -0.164 0.000 2.362 40 L HA -0.015 4.282 4.340 -0.072 0.000 0.219 40 L C 2.523 179.290 176.870 -0.171 0.000 1.134 40 L CA 1.547 56.303 54.840 -0.139 0.000 0.807 40 L CB -1.967 40.007 42.059 -0.141 0.000 0.927 40 L HN 0.268 8.246 8.230 -0.219 0.120 0.447 41 Q N -0.247 119.458 119.800 -0.159 0.000 2.224 41 Q HA -0.156 4.013 4.340 -0.285 0.000 0.203 41 Q C 0.872 176.826 176.000 -0.077 0.000 0.970 41 Q CA 2.354 58.054 55.803 -0.172 0.000 0.865 41 Q CB 0.090 28.754 28.738 -0.122 0.000 0.922 41 Q HN -0.304 7.718 8.270 -0.136 0.166 0.445 42 K N -4.197 116.193 120.400 -0.017 0.000 2.399 42 K HA 0.234 4.600 4.320 0.077 0.000 0.204 42 K C -0.059 176.620 176.600 0.131 0.000 1.023 42 K CA -0.721 55.600 56.287 0.056 0.000 1.127 42 K CB 0.106 32.625 32.500 0.032 0.000 0.856 42 K HN -0.641 7.432 8.250 -0.038 0.154 0.514 43 T N 6.780 121.435 114.554 0.167 0.000 2.800 43 T HA -0.122 4.334 4.350 0.177 0.000 0.283 43 T C -1.085 173.836 174.700 0.368 0.000 0.999 43 T CA 0.350 62.614 62.100 0.272 0.000 1.176 43 T CB 0.108 69.195 68.868 0.365 0.000 0.973 43 T HN -0.726 7.378 8.240 0.083 0.185 0.519 44 P HA -0.016 4.523 4.420 0.198 0.000 0.263 44 P C -0.326 177.079 177.300 0.175 0.000 1.345 44 P CA -0.470 62.740 63.100 0.184 0.000 1.119 44 P CB -0.616 31.146 31.700 0.103 0.000 1.363 45 W N 6.402 127.710 121.300 0.013 0.000 2.425 45 W HA -0.352 4.194 4.660 -0.188 0.000 0.277 45 W C 0.263 176.716 176.519 -0.110 0.000 1.231 45 W CA 3.709 60.956 57.345 -0.163 0.000 1.248 45 W CB -0.203 29.025 29.460 -0.387 0.000 1.117 45 W HN -0.174 8.232 8.180 0.377 0.000 0.568 46 S N -1.282 114.505 115.700 0.145 0.000 2.400 46 S HA -0.408 4.122 4.470 0.099 0.000 0.232 46 S C 1.974 176.556 174.600 -0.029 0.000 1.025 46 S CA 3.248 61.489 58.200 0.069 0.000 0.993 46 S CB -0.189 63.058 63.200 0.078 0.000 0.808 46 S HN 0.355 8.769 8.310 0.203 0.017 0.478 47 E N 0.414 120.590 120.200 -0.041 0.000 2.060 47 E HA -0.222 4.093 4.350 -0.059 0.000 0.189 47 E C 2.074 178.577 176.600 -0.161 0.000 0.974 47 E CA 2.651 59.008 56.400 -0.070 0.000 0.808 47 E CB 0.342 30.024 29.700 -0.029 0.000 0.768 47 E HN -0.703 7.536 8.360 0.000 0.122 0.453 48 V N -0.985 118.778 119.914 -0.251 0.000 2.469 48 V HA -0.481 3.488 4.120 -0.252 0.000 0.251 48 V C 1.540 177.309 176.094 -0.542 0.000 1.064 48 V CA 3.833 65.894 62.300 -0.399 0.000 1.066 48 V CB -0.612 30.894 31.823 -0.529 0.000 0.667 48 V HN -0.225 7.796 8.190 -0.192 0.053 0.461 49 E N 0.366 120.198 120.200 -0.612 0.000 2.021 49 E HA -0.465 3.527 4.350 -0.597 0.000 0.200 49 E C 2.539 178.992 176.600 -0.245 0.000 1.015 49 E CA 3.747 59.876 56.400 -0.451 0.000 0.824 49 E CB -0.172 29.391 29.700 -0.228 0.000 0.762 49 E HN 0.413 8.292 8.360 -0.597 0.124 0.454 50 E N -2.319 117.780 120.200 -0.169 0.000 2.371 50 E HA -0.121 4.169 4.350 -0.099 0.000 0.194 50 E C -0.177 176.354 176.600 -0.116 0.000 1.012 50 E CA -0.047 56.286 56.400 -0.111 0.000 0.860 50 E CB 0.168 29.825 29.700 -0.072 0.000 0.811 50 E HN -0.514 7.748 8.360 -0.164 0.000 0.502 51 A N 0.951 123.684 122.820 -0.144 0.000 2.488 51 A HA -0.163 4.097 4.320 -0.099 0.000 0.249 51 A C -1.965 175.534 177.584 -0.142 0.000 1.083 51 A CA 0.734 52.693 52.037 -0.129 0.000 0.768 51 A CB 0.457 19.377 19.000 -0.133 0.000 1.017 51 A HN -0.352 7.564 8.150 -0.176 0.128 0.496 52 D N 0.250 120.579 120.400 -0.119 0.000 2.738 52 D HA 0.019 4.567 4.640 -0.154 0.000 0.237 52 D C 0.413 176.635 176.300 -0.130 0.000 1.123 52 D CA -1.098 52.825 54.000 -0.128 0.000 0.856 52 D CB 3.476 44.216 40.800 -0.101 0.000 1.552 52 D HN -0.463 7.848 8.370 -0.099 0.000 0.480 53 G N 1.772 110.472 108.800 -0.167 0.000 2.752 53 G HA2 -0.658 3.275 3.960 -0.218 0.000 0.349 53 G HA3 -0.658 3.209 3.960 -0.136 0.012 0.349 53 G C 0.570 175.382 174.900 -0.146 0.000 1.181 53 G CA 2.070 47.068 45.100 -0.170 0.000 0.949 53 G HN 0.389 8.563 8.290 -0.194 0.000 0.562 54 K N 3.788 124.127 120.400 -0.102 0.000 2.032 54 K HA -0.388 3.887 4.320 -0.076 0.000 0.209 54 K C 1.874 178.438 176.600 -0.059 0.000 1.048 54 K CA 2.837 59.081 56.287 -0.071 0.000 0.927 54 K CB -0.343 32.133 32.500 -0.041 0.000 0.712 54 K HN 0.265 8.460 8.250 -0.092 0.000 0.441 55 K N -2.373 117.988 120.400 -0.064 0.000 2.097 55 K HA -0.225 4.074 4.320 -0.035 0.000 0.206 55 K C 2.489 179.053 176.600 -0.060 0.000 1.049 55 K CA 2.549 58.803 56.287 -0.055 0.000 0.933 55 K CB -0.592 31.872 32.500 -0.061 0.000 0.717 55 K HN -0.276 7.921 8.250 -0.073 0.010 0.442 56 L N -1.358 119.808 121.223 -0.095 0.000 2.072 56 L HA -0.252 4.046 4.340 -0.069 0.000 0.205 56 L C 0.956 177.803 176.870 -0.038 0.000 1.079 56 L CA 2.377 57.162 54.840 -0.092 0.000 0.752 56 L CB -0.481 41.470 42.059 -0.180 0.000 0.906 56 L HN -0.819 7.231 8.230 -0.119 0.109 0.436 57 A N -1.431 121.353 122.820 -0.060 0.000 1.940 57 A HA -0.421 3.908 4.320 0.015 0.000 0.219 57 A C 1.847 179.448 177.584 0.029 0.000 1.176 57 A CA 3.211 55.240 52.037 -0.013 0.000 0.631 57 A CB -1.089 17.884 19.000 -0.046 0.000 0.814 57 A HN -0.028 8.061 8.150 -0.101 0.000 0.446 58 E N -1.932 118.276 120.200 0.014 0.000 2.110 58 E HA -0.278 4.093 4.350 0.036 0.000 0.193 58 E C 1.834 178.462 176.600 0.045 0.000 0.988 58 E CA 2.757 59.173 56.400 0.028 0.000 0.804 58 E CB -0.018 29.689 29.700 0.012 0.000 0.745 58 E HN -0.367 7.873 8.360 -0.010 0.114 0.458 59 I N -2.263 118.336 120.570 0.048 0.000 2.546 59 I HA -0.387 3.820 4.170 0.061 0.000 0.255 59 I C 1.434 177.622 176.117 0.118 0.000 1.163 59 I CA 2.752 64.095 61.300 0.072 0.000 1.457 59 I CB 0.099 38.135 38.000 0.061 0.000 1.092 59 I HN -0.666 7.429 8.210 0.030 0.133 0.434 60 L N -0.563 120.745 121.223 0.142 0.000 2.056 60 L HA -0.232 4.255 4.340 0.246 0.000 0.207 60 L C 2.382 179.350 176.870 0.164 0.000 1.078 60 L CA 2.935 57.896 54.840 0.202 0.000 0.749 60 L CB -0.791 41.409 42.059 0.235 0.000 0.901 60 L HN -0.506 7.680 8.230 0.117 0.114 0.433 61 V N -2.719 117.267 119.914 0.118 0.000 3.573 61 V HA -0.240 3.948 4.120 0.113 0.000 0.270 61 V C 0.338 176.475 176.094 0.071 0.000 1.221 61 V CA 1.605 63.963 62.300 0.097 0.000 1.163 61 V CB -0.150 31.722 31.823 0.082 0.000 0.847 61 V HN -0.417 7.835 8.190 0.104 0.000 0.468 62 N N -1.509 117.232 118.700 0.069 0.000 2.300 62 N HA -0.123 4.642 4.740 0.042 0.000 0.179 62 N C 0.391 175.923 175.510 0.037 0.000 1.016 62 N CA 2.480 55.560 53.050 0.050 0.000 0.876 62 N CB 0.528 39.047 38.487 0.053 0.000 0.979 62 N HN -0.229 7.990 8.380 0.084 0.212 0.432 63 T N -1.905 112.673 114.554 0.040 0.000 3.031 63 T HA 0.079 4.422 4.350 -0.011 0.000 0.236 63 T C 1.023 175.694 174.700 -0.047 0.000 1.005 63 T CA 0.867 62.964 62.100 -0.006 0.000 1.230 63 T CB 0.898 69.760 68.868 -0.011 0.000 0.913 63 T HN -0.659 7.621 8.240 0.068 0.000 0.419 64 S N 0.768 116.442 115.700 -0.043 0.000 2.707 64 S HA 0.201 4.574 4.470 -0.162 0.000 0.276 64 S C -0.715 173.912 174.600 0.045 0.000 1.179 64 S CA -0.069 58.084 58.200 -0.077 0.000 0.992 64 S CB 1.619 64.727 63.200 -0.153 0.000 1.030 64 S HN -0.526 7.796 8.310 0.020 0.000 0.554 65 S N -0.028 115.710 115.700 0.063 0.000 2.601 65 S HA 0.099 4.613 4.470 0.072 0.000 0.271 65 S C 1.227 175.923 174.600 0.159 0.000 1.305 65 S CA -0.354 57.903 58.200 0.095 0.000 1.022 65 S CB 1.346 64.592 63.200 0.077 0.000 0.940 65 S HN 0.152 8.474 8.310 0.019 0.000 0.525 66 E N 4.281 124.554 120.200 0.122 0.000 2.130 66 E HA -0.544 3.886 4.350 0.134 0.000 0.196 66 E C 1.400 178.074 176.600 0.123 0.000 0.998 66 E CA 3.810 60.282 56.400 0.119 0.000 0.806 66 E CB -0.703 29.049 29.700 0.086 0.000 0.738 66 E HN 0.601 9.018 8.360 0.094 0.000 0.459 67 N N -0.821 117.952 118.700 0.122 0.000 2.223 67 N HA -0.270 4.509 4.740 0.065 0.000 0.185 67 N C 0.930 176.518 175.510 0.131 0.000 1.016 67 N CA 2.356 55.468 53.050 0.103 0.000 0.863 67 N CB -0.678 37.865 38.487 0.094 0.000 0.983 67 N HN 0.057 8.487 8.380 0.115 0.019 0.429 68 W N -0.399 120.902 121.300 0.001 0.000 2.480 68 W HA -0.079 4.567 4.660 -0.023 0.000 0.299 68 W C 1.665 178.175 176.519 -0.015 0.000 1.187 68 W CA 3.527 60.866 57.345 -0.010 0.000 1.347 68 W CB 1.177 30.639 29.460 0.003 0.000 1.121 68 W HN -0.511 7.739 8.180 0.330 0.128 0.533 69 I N -0.290 120.473 120.570 0.323 0.000 2.286 69 I HA -0.698 3.609 4.170 0.228 0.000 0.248 69 I C 1.677 177.795 176.117 0.001 0.000 1.115 69 I CA 4.185 65.604 61.300 0.198 0.000 1.392 69 I CB -0.265 37.880 38.000 0.241 0.000 1.065 69 I HN -0.100 8.343 8.210 0.387 0.000 0.418 70 R N -2.461 118.043 120.500 0.007 0.000 2.193 70 R HA -0.330 4.006 4.340 -0.007 0.000 0.229 70 R C 0.343 176.586 176.300 -0.096 0.000 1.110 70 R CA 2.635 58.720 56.100 -0.024 0.000 0.988 70 R CB -0.387 29.916 30.300 0.005 0.000 0.871 70 R HN 0.493 8.686 8.270 0.056 0.110 0.458 71 N N -2.241 116.349 118.700 -0.184 0.000 2.439 71 N HA -0.062 4.564 4.740 -0.190 0.000 0.176 71 N C 1.063 176.338 175.510 -0.391 0.000 1.029 71 N CA 2.380 55.270 53.050 -0.265 0.000 0.886 71 N CB 1.515 39.822 38.487 -0.300 0.000 1.057 71 N HN -0.750 7.366 8.380 -0.189 0.151 0.437 72 A N 0.776 123.258 122.820 -0.562 0.000 1.865 72 A HA -0.324 3.434 4.320 -0.937 0.000 0.217 72 A C 1.774 179.128 177.584 -0.383 0.000 1.191 72 A CA 3.578 55.185 52.037 -0.716 0.000 0.623 72 A CB -0.843 17.613 19.000 -0.906 0.000 0.826 72 A HN 0.384 8.024 8.150 -0.552 0.178 0.444 73 T N -1.551 112.904 114.554 -0.166 0.000 2.833 73 T HA -0.319 4.031 4.350 -0.001 0.000 0.269 73 T C 1.735 176.396 174.700 -0.065 0.000 1.054 73 T CA 4.232 66.323 62.100 -0.014 0.000 1.135 73 T CB -0.150 68.792 68.868 0.124 0.000 0.869 73 T HN -0.031 8.127 8.240 -0.137 0.000 0.466 74 V N 0.731 120.579 119.914 -0.111 0.000 2.295 74 V HA -0.439 3.648 4.120 -0.054 0.000 0.246 74 V C 1.601 177.611 176.094 -0.140 0.000 1.049 74 V CA 4.128 66.368 62.300 -0.101 0.000 1.024 74 V CB -0.159 31.601 31.823 -0.105 0.000 0.648 74 V HN -0.291 7.800 8.190 -0.135 0.017 0.447 75 N N -0.882 117.686 118.700 -0.220 0.000 2.166 75 N HA -0.372 4.259 4.740 -0.181 0.000 0.186 75 N C 2.042 177.424 175.510 -0.213 0.000 1.019 75 N CA 3.179 56.088 53.050 -0.235 0.000 0.856 75 N CB 0.133 38.410 38.487 -0.350 0.000 0.993 75 N HN -0.440 7.780 8.380 -0.268 0.000 0.426 76 I N -0.488 119.921 120.570 -0.269 0.000 2.252 76 I HA -0.400 3.624 4.170 -0.243 0.000 0.245 76 I C 1.884 177.893 176.117 -0.180 0.000 1.102 76 I CA 2.897 64.007 61.300 -0.316 0.000 1.385 76 I CB -0.855 36.692 38.000 -0.755 0.000 1.064 76 I HN -0.514 7.502 8.210 -0.299 0.014 0.414 77 L N -0.774 120.393 121.223 -0.094 0.000 2.083 77 L HA -0.468 3.897 4.340 0.042 0.000 0.209 77 L C 2.323 179.178 176.870 -0.025 0.000 1.083 77 L CA 4.100 58.938 54.840 -0.003 0.000 0.752 77 L CB -0.550 41.525 42.059 0.028 0.000 0.899 77 L HN -0.386 7.712 8.230 -0.105 0.069 0.433 78 E N -0.962 119.205 120.200 -0.055 0.000 2.077 78 E HA -0.297 4.031 4.350 -0.036 0.000 0.193 78 E C 3.422 179.997 176.600 -0.042 0.000 0.989 78 E CA 2.578 58.947 56.400 -0.051 0.000 0.800 78 E CB -0.847 28.811 29.700 -0.071 0.000 0.746 78 E HN 0.343 8.550 8.360 -0.078 0.106 0.452 79 E N -0.870 119.298 120.200 -0.054 0.000 2.268 79 E HA -0.185 4.149 4.350 -0.027 0.000 0.195 79 E C 1.154 177.747 176.600 -0.012 0.000 0.995 79 E CA 2.071 58.450 56.400 -0.034 0.000 0.836 79 E CB -0.560 29.116 29.700 -0.041 0.000 0.763 79 E HN -0.166 8.062 8.360 -0.081 0.083 0.491 80 M N -4.103 115.493 119.600 -0.007 0.000 2.428 80 M HA 0.026 4.520 4.480 0.023 0.000 0.239 80 M C -0.724 175.585 176.300 0.015 0.000 1.121 80 M CA -0.275 55.036 55.300 0.018 0.000 1.019 80 M CB 0.479 33.107 32.600 0.047 0.000 1.485 80 M HN -0.906 7.198 8.290 -0.019 0.174 0.484 81 N N -1.446 117.256 118.700 0.003 0.000 2.782 81 N HA -0.372 4.431 4.740 -0.006 -0.066 0.251 81 N C -0.995 174.517 175.510 0.004 0.000 1.101 81 N CA 1.008 54.059 53.050 0.001 0.000 0.764 81 N CB -0.677 37.812 38.487 0.004 0.000 1.122 81 N HN -0.330 7.843 8.380 -0.006 0.204 0.561 82 L N -1.070 120.157 121.223 0.007 0.000 2.283 82 L HA 0.196 4.648 4.340 0.009 -0.106 0.287 82 L C -0.227 176.644 176.870 0.001 0.000 1.073 82 L CA -0.066 54.779 54.840 0.010 0.000 0.822 82 L CB -0.242 41.832 42.059 0.024 0.000 1.186 82 L HN 0.076 8.268 8.230 0.006 0.041 0.436 83 T N 0.404 114.957 114.554 -0.002 0.000 3.044 83 T HA 0.004 4.348 4.350 -0.010 0.000 0.237 83 T C 1.510 176.206 174.700 -0.006 0.000 1.001 83 T CA 1.544 63.640 62.100 -0.006 0.000 1.160 83 T CB 0.643 69.507 68.868 -0.006 0.000 0.889 83 T HN -0.031 8.209 8.240 0.000 0.000 0.442 84 E N 1.895 122.093 120.200 -0.004 0.000 2.019 84 E HA -0.368 3.980 4.350 -0.004 0.000 0.208 84 E C 1.814 178.410 176.600 -0.008 0.000 1.030 84 E CA 2.804 59.201 56.400 -0.004 0.000 0.856 84 E CB -1.911 27.787 29.700 -0.003 0.000 0.781 84 E HN 0.650 9.008 8.360 -0.002 0.000 0.471 85 L N -5.678 115.539 121.223 -0.009 0.000 2.376 85 L HA 0.002 4.329 4.340 -0.021 0.000 0.219 85 L C 1.732 178.592 176.870 -0.017 0.000 1.133 85 L CA 1.584 56.414 54.840 -0.018 0.000 0.816 85 L CB -0.795 41.251 42.059 -0.023 0.000 0.933 85 L HN -0.436 7.791 8.230 -0.006 0.000 0.449 86 C N 0.507 119.802 119.300 -0.009 0.000 2.467 86 C HA -0.344 4.112 4.460 -0.008 0.000 0.279 86 C C 1.582 176.562 174.990 -0.017 0.000 1.347 86 C CA 3.173 62.185 59.018 -0.011 0.000 1.748 86 C CB -0.311 27.423 27.740 -0.010 0.000 1.977 86 C HN -0.753 7.331 8.230 -0.006 0.143 0.501 87 K N -1.052 119.339 120.400 -0.014 0.000 2.439 87 K HA -0.288 4.023 4.320 -0.014 0.000 0.197 87 K C 1.168 177.763 176.600 -0.009 0.000 1.041 87 K CA 2.667 58.947 56.287 -0.012 0.000 0.970 87 K CB -0.368 32.127 32.500 -0.008 0.000 0.773 87 K HN 0.351 8.496 8.250 -0.012 0.099 0.479 88 M N -1.190 118.402 119.600 -0.013 0.000 2.193 88 M HA -0.186 4.293 4.480 -0.001 0.000 0.265 88 M C 0.892 177.182 176.300 -0.018 0.000 1.071 88 M CA 2.916 58.208 55.300 -0.014 0.000 1.140 88 M CB 0.374 32.956 32.600 -0.030 0.000 1.369 88 M HN -0.623 7.476 8.290 -0.016 0.181 0.423 89 A N -0.500 122.304 122.820 -0.026 0.000 1.930 89 A HA -0.299 4.002 4.320 -0.033 0.000 0.217 89 A C 1.703 179.278 177.584 -0.015 0.000 1.175 89 A CA 3.242 55.264 52.037 -0.026 0.000 0.627 89 A CB -0.821 18.163 19.000 -0.026 0.000 0.815 89 A HN -0.431 7.597 8.150 -0.026 0.106 0.443 90 K N -4.629 115.761 120.400 -0.016 0.000 2.442 90 K HA -0.231 4.076 4.320 -0.021 0.000 0.198 90 K C 0.449 177.047 176.600 -0.004 0.000 1.042 90 K CA 2.470 58.748 56.287 -0.015 0.000 0.958 90 K CB -0.036 32.452 32.500 -0.020 0.000 0.766 90 K HN 0.142 8.274 8.250 -0.018 0.107 0.474 91 A N -3.075 119.748 122.820 0.005 0.000 2.035 91 A HA 0.059 4.387 4.320 0.013 0.000 0.208 91 A C 0.692 178.295 177.584 0.032 0.000 1.206 91 A CA 1.581 53.628 52.037 0.017 0.000 0.773 91 A CB 0.708 19.720 19.000 0.019 0.000 0.878 91 A HN -0.779 7.189 8.150 0.001 0.183 0.469 92 E N -2.234 117.988 120.200 0.036 0.000 2.075 92 E HA -0.065 4.335 4.350 0.082 0.000 0.193 92 E C 1.417 178.052 176.600 0.058 0.000 0.950 92 E CA 1.042 57.481 56.400 0.066 0.000 0.859 92 E CB 0.712 30.463 29.700 0.085 0.000 0.846 92 E HN -0.222 8.058 8.360 0.020 0.092 0.467 93 M N -1.871 117.749 119.600 0.034 0.000 2.065 93 M HA -0.242 4.269 4.480 0.052 0.000 0.259 93 M C 1.223 177.538 176.300 0.025 0.000 1.071 93 M CA 2.244 57.562 55.300 0.030 0.000 1.109 93 M CB 0.809 33.413 32.600 0.007 0.000 1.313 93 M HN -0.580 7.719 8.290 0.015 0.000 0.408 94 M N -3.620 115.984 119.600 0.007 0.000 3.176 94 M HA 0.220 4.703 4.480 0.006 0.000 0.284 94 M C -1.771 174.533 176.300 0.007 0.000 1.392 94 M CA -0.908 54.392 55.300 -0.000 0.000 1.520 94 M CB -2.051 30.534 32.600 -0.024 0.000 1.100 94 M HN -0.440 7.850 8.290 0.001 0.000 0.555 95 E N 1.835 122.046 120.200 0.019 0.000 2.070 95 E HA 0.020 4.381 4.350 0.018 0.000 0.282 95 E C -0.588 176.021 176.600 0.013 0.000 1.104 95 E CA -0.689 55.723 56.400 0.020 0.000 0.876 95 E CB 0.146 29.864 29.700 0.030 0.000 1.055 95 E HN -0.342 7.989 8.360 0.025 0.044 0.401 96 D N 6.119 126.524 120.400 0.008 0.000 2.435 96 D HA -0.009 4.634 4.640 0.004 0.000 0.230 96 D C -0.384 175.920 176.300 0.007 0.000 1.215 96 D CA -0.032 53.971 54.000 0.004 0.000 0.947 96 D CB -0.367 40.432 40.800 -0.002 0.000 1.048 96 D HN 0.282 8.656 8.370 0.007 0.000 0.512 97 G N 3.364 112.170 108.800 0.010 0.000 2.446 97 G HA2 0.192 4.157 3.960 0.008 0.000 0.200 97 G HA3 0.192 4.160 3.960 0.012 0.000 0.200 97 G C -1.248 173.658 174.900 0.010 0.000 1.707 97 G CA 0.456 45.562 45.100 0.010 0.000 0.697 97 G HN -0.092 8.180 8.290 0.011 0.025 0.675 98 Q N 0.000 119.807 119.800 0.012 0.000 2.315 98 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 98 Q CA 0.000 55.810 55.803 0.012 0.000 1.022 98 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 98 Q HN 0.000 8.279 8.270 0.014 0.000 0.481