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 1w0b_1_A DATA FIRST_RESID 1 DATA SEQUENCE SALLKANKDL ISAGLKEFSV LLNQQVFNDA LVSEEDMVTV VEDWMNFYIN DATA SEQUENCE YYRQQVTGEP QERDKALQEL RQELNTLANP FLAKYRDFLK SHELPSHPPP DATA SEQUENCE SS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 1 S C 0.000 174.598 174.600 -0.004 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 A N 2.315 125.132 122.820 -0.004 0.000 1.345 2 A HA -0.278 4.039 4.320 -0.005 0.000 0.221 2 A C -1.490 176.091 177.584 -0.006 0.000 0.422 2 A CA 1.587 53.621 52.037 -0.005 0.000 1.098 2 A CB -0.960 18.038 19.000 -0.004 0.000 1.468 2 A HN 0.232 8.379 8.150 -0.004 0.000 0.722 3 L N -0.317 120.903 121.223 -0.006 0.000 3.630 3 L HA 0.076 4.410 4.340 -0.009 0.000 0.241 3 L C -1.691 175.175 176.870 -0.006 0.000 0.991 3 L CA 0.114 54.949 54.840 -0.008 0.000 1.324 3 L CB 0.981 43.035 42.059 -0.008 0.000 1.874 3 L HN -0.128 8.033 8.230 -0.005 0.066 0.683 4 L N 2.707 123.926 121.223 -0.006 0.000 2.325 4 L HA 0.319 4.658 4.340 -0.003 0.000 0.279 4 L C 1.037 177.905 176.870 -0.004 0.000 1.054 4 L CA -1.058 53.780 54.840 -0.003 0.000 0.804 4 L CB 0.671 42.729 42.059 -0.001 0.000 1.200 4 L HN 0.362 8.588 8.230 -0.007 0.000 0.436 5 K N 3.324 123.723 120.400 -0.002 0.000 2.173 5 K HA -0.448 3.870 4.320 -0.003 0.000 0.207 5 K C 1.852 178.452 176.600 0.001 0.000 1.046 5 K CA 3.431 59.718 56.287 -0.001 0.000 0.929 5 K CB -0.532 31.968 32.500 0.001 0.000 0.720 5 K HN 0.651 8.901 8.250 -0.001 0.000 0.453 6 A N -2.165 120.656 122.820 0.003 0.000 1.908 6 A HA -0.234 4.093 4.320 0.012 0.000 0.218 6 A C 2.456 180.043 177.584 0.005 0.000 1.181 6 A CA 3.017 55.059 52.037 0.008 0.000 0.627 6 A CB -0.966 18.040 19.000 0.010 0.000 0.818 6 A HN 0.314 8.438 8.150 0.003 0.028 0.445 7 N N -2.281 116.416 118.700 -0.003 0.000 2.142 7 N HA -0.307 4.425 4.740 -0.013 0.000 0.186 7 N C 1.951 177.445 175.510 -0.026 0.000 1.023 7 N CA 3.418 56.459 53.050 -0.015 0.000 0.852 7 N CB -0.310 38.167 38.487 -0.018 0.000 0.998 7 N HN -0.191 8.091 8.380 -0.003 0.097 0.424 8 K N 0.300 120.688 120.400 -0.020 0.000 2.097 8 K HA -0.329 3.971 4.320 -0.033 0.000 0.205 8 K C 1.735 178.324 176.600 -0.020 0.000 1.050 8 K CA 3.488 59.761 56.287 -0.023 0.000 0.938 8 K CB -0.233 32.258 32.500 -0.015 0.000 0.718 8 K HN -0.547 7.625 8.250 -0.013 0.070 0.442 9 D N 0.369 120.765 120.400 -0.007 0.000 2.117 9 D HA -0.225 4.415 4.640 0.001 0.000 0.198 9 D C 2.381 178.686 176.300 0.007 0.000 0.982 9 D CA 3.475 57.477 54.000 0.003 0.000 0.828 9 D CB 0.201 41.009 40.800 0.013 0.000 0.967 9 D HN 0.132 8.298 8.370 -0.004 0.201 0.464 10 L N -0.145 121.082 121.223 0.007 0.000 2.027 10 L HA -0.218 4.164 4.340 0.069 0.000 0.206 10 L C 1.585 178.416 176.870 -0.065 0.000 1.074 10 L CA 2.558 57.410 54.840 0.019 0.000 0.745 10 L CB -0.538 41.542 42.059 0.035 0.000 0.898 10 L HN -0.394 7.838 8.230 0.003 0.000 0.433 11 I N -0.346 120.158 120.570 -0.110 0.000 2.142 11 I HA -0.631 3.358 4.170 -0.302 0.000 0.240 11 I C 1.504 177.549 176.117 -0.120 0.000 1.078 11 I CA 4.303 65.500 61.300 -0.173 0.000 1.343 11 I CB 0.059 37.980 38.000 -0.132 0.000 1.046 11 I HN 0.402 8.567 8.210 -0.076 0.000 0.405 12 S N -0.273 115.390 115.700 -0.062 0.000 2.368 12 S HA -0.410 4.038 4.470 -0.038 0.000 0.225 12 S C 2.017 176.604 174.600 -0.021 0.000 1.030 12 S CA 3.830 62.008 58.200 -0.036 0.000 0.999 12 S CB -0.204 62.984 63.200 -0.019 0.000 0.844 12 S HN 0.056 8.225 8.310 -0.052 0.110 0.459 13 A N 0.052 122.869 122.820 -0.005 0.000 1.902 13 A HA -0.191 4.143 4.320 0.024 0.000 0.217 13 A C 2.018 179.626 177.584 0.039 0.000 1.181 13 A CA 2.999 55.053 52.037 0.028 0.000 0.623 13 A CB -0.740 18.295 19.000 0.059 0.000 0.818 13 A HN -0.096 8.041 8.150 -0.009 0.008 0.443 14 G N -1.703 107.105 108.800 0.012 0.000 2.408 14 G HA2 -0.253 3.636 3.960 -0.119 0.000 0.217 14 G HA3 -0.253 3.786 3.960 0.131 0.000 0.217 14 G C 1.404 176.247 174.900 -0.095 0.000 1.150 14 G CA 1.681 46.777 45.100 -0.006 0.000 0.776 14 G HN -0.049 8.146 8.290 -0.032 0.076 0.542 15 L N 1.470 122.649 121.223 -0.074 0.000 2.093 15 L HA -0.345 4.017 4.340 0.036 0.000 0.208 15 L C 1.640 178.540 176.870 0.051 0.000 1.085 15 L CA 3.733 58.574 54.840 0.003 0.000 0.755 15 L CB -0.113 41.937 42.059 -0.014 0.000 0.904 15 L HN 0.358 8.350 8.230 -0.090 0.185 0.435 16 K N -0.450 119.961 120.400 0.018 0.000 2.001 16 K HA -0.413 3.910 4.320 0.005 0.000 0.208 16 K C 2.099 178.706 176.600 0.013 0.000 1.048 16 K CA 3.822 60.115 56.287 0.011 0.000 0.932 16 K CB -0.242 32.260 32.500 0.004 0.000 0.715 16 K HN 0.272 8.415 8.250 0.003 0.109 0.437 17 E N -0.991 119.226 120.200 0.028 0.000 2.085 17 E HA -0.330 4.025 4.350 0.008 0.000 0.194 17 E C 2.346 178.978 176.600 0.054 0.000 0.994 17 E CA 3.253 59.676 56.400 0.037 0.000 0.801 17 E CB -0.391 29.360 29.700 0.087 0.000 0.743 17 E HN -0.380 7.998 8.360 0.031 0.000 0.453 18 F N -0.156 119.712 119.950 -0.137 0.000 2.102 18 F HA -0.300 4.166 4.527 -0.101 0.000 0.298 18 F C 1.645 177.397 175.800 -0.080 0.000 1.105 18 F CA 2.575 60.498 58.000 -0.127 0.000 1.239 18 F CB -0.037 38.864 39.000 -0.165 0.000 0.991 18 F HN -0.306 8.056 8.300 0.116 0.008 0.474 19 S N -0.172 115.462 115.700 -0.110 0.000 2.383 19 S HA -0.415 3.865 4.470 -0.316 0.000 0.229 19 S C 1.870 176.335 174.600 -0.225 0.000 1.030 19 S CA 4.693 62.770 58.200 -0.204 0.000 1.002 19 S CB -0.067 63.081 63.200 -0.086 0.000 0.829 19 S HN -0.259 8.075 8.310 0.040 0.000 0.467 20 V N 1.862 121.681 119.914 -0.158 0.000 2.515 20 V HA -0.317 3.857 4.120 -0.144 -0.140 0.250 20 V C 1.628 177.587 176.094 -0.226 0.000 1.058 20 V CA 3.389 65.596 62.300 -0.156 0.000 1.064 20 V CB -0.672 31.089 31.823 -0.104 0.000 0.675 20 V HN -0.307 7.724 8.190 -0.104 0.097 0.461 21 L N -1.351 119.708 121.223 -0.274 0.000 2.027 21 L HA -0.277 4.017 4.340 -0.383 -0.184 0.206 21 L C 1.023 177.619 176.870 -0.457 0.000 1.074 21 L CA 2.519 57.124 54.840 -0.392 0.000 0.745 21 L CB 0.149 41.963 42.059 -0.408 0.000 0.898 21 L HN -0.540 7.436 8.230 -0.221 0.121 0.433 22 L N -7.326 113.543 121.223 -0.590 0.000 2.093 22 L HA -0.179 3.459 4.340 -1.353 -0.109 0.208 22 L C 2.772 179.134 176.870 -0.846 0.000 1.085 22 L CA 1.794 56.015 54.840 -1.031 0.000 0.755 22 L CB 0.016 41.526 42.059 -0.914 0.000 0.904 22 L HN -0.057 7.818 8.230 -0.592 0.000 0.435 23 N N -0.995 117.449 118.700 -0.427 0.000 2.300 23 N HA -0.277 4.388 4.740 -0.126 0.000 0.179 23 N C 1.456 176.895 175.510 -0.118 0.000 1.016 23 N CA 2.279 55.211 53.050 -0.198 0.000 0.876 23 N CB -0.397 38.001 38.487 -0.149 0.000 0.979 23 N HN -0.049 8.095 8.380 -0.392 0.000 0.432 24 Q N -2.418 117.271 119.800 -0.185 0.000 2.594 24 Q HA -0.138 4.144 4.340 -0.098 0.000 0.219 24 Q C 0.587 176.496 176.000 -0.152 0.000 0.980 24 Q CA 0.667 56.385 55.803 -0.142 0.000 0.962 24 Q CB -1.044 27.599 28.738 -0.157 0.000 0.987 24 Q HN -0.436 7.690 8.270 -0.240 0.000 0.553 25 Q N -1.045 118.632 119.800 -0.204 0.000 2.526 25 Q HA -0.092 4.069 4.340 -0.297 0.000 0.207 25 Q C -0.195 175.594 176.000 -0.351 0.000 1.078 25 Q CA 0.405 55.976 55.803 -0.387 0.000 1.041 25 Q CB 0.797 29.032 28.738 -0.838 0.000 1.228 25 Q HN -0.711 7.317 8.270 -0.162 0.145 0.603 26 V N 1.594 121.232 119.914 -0.459 0.000 2.908 26 V HA 0.213 4.248 4.120 -0.140 0.000 0.369 26 V C -1.453 174.465 176.094 -0.292 0.000 1.259 26 V CA -1.277 60.867 62.300 -0.260 0.000 1.406 26 V CB -0.160 31.567 31.823 -0.159 0.000 1.475 26 V HN 0.341 8.195 8.190 -0.560 0.000 0.587 27 F N 2.435 122.264 119.950 -0.201 0.000 2.531 27 F HA -0.212 3.755 4.527 -0.932 0.000 0.340 27 F C -0.560 175.202 175.800 -0.064 0.000 1.247 27 F CA 1.534 59.257 58.000 -0.462 0.000 1.027 27 F CB -1.614 37.149 39.000 -0.394 0.000 1.241 27 F HN 0.003 8.031 8.300 -0.327 0.076 0.622 28 N N 2.607 121.477 118.700 0.283 0.000 2.370 28 N HA -0.002 5.049 4.740 0.518 0.000 0.313 28 N C -1.652 174.114 175.510 0.427 0.000 0.694 28 N CA 0.537 53.840 53.050 0.421 0.000 0.849 28 N CB 2.148 40.749 38.487 0.191 0.000 2.143 28 N HN -0.013 8.438 8.380 0.117 0.000 1.284 29 D N 0.119 120.681 120.400 0.270 0.000 2.440 29 D HA 0.177 4.816 4.640 -0.002 0.000 0.252 29 D C -1.640 174.770 176.300 0.183 0.000 1.180 29 D CA -1.071 53.003 54.000 0.123 0.000 0.894 29 D CB 0.735 41.560 40.800 0.041 0.000 1.111 29 D HN -0.461 8.023 8.370 0.190 0.000 0.544 30 A N 3.244 126.218 122.820 0.257 0.000 2.444 30 A HA -0.027 4.519 4.320 0.377 0.000 0.287 30 A C -1.231 176.422 177.584 0.114 0.000 1.195 30 A CA 0.555 52.781 52.037 0.314 0.000 0.858 30 A CB -0.149 19.082 19.000 0.385 0.000 1.117 30 A HN 0.302 8.501 8.150 0.083 0.000 0.521 31 L N 3.367 124.655 121.223 0.109 0.000 2.502 31 L HA 0.385 4.757 4.340 0.052 0.000 0.253 31 L C -0.790 176.129 176.870 0.081 0.000 1.070 31 L CA -0.069 54.811 54.840 0.066 0.000 0.871 31 L CB 2.043 44.126 42.059 0.040 0.000 1.487 31 L HN 0.006 8.321 8.230 0.142 0.000 0.408 32 V N -0.035 119.913 119.914 0.057 0.000 3.488 32 V HA -0.155 3.987 4.120 0.036 0.000 0.500 32 V C -1.516 174.622 176.094 0.072 0.000 0.682 32 V CA -0.198 62.137 62.300 0.058 0.000 2.049 32 V CB 0.954 32.813 31.823 0.061 0.000 2.482 32 V HN -0.017 8.198 8.190 0.041 0.000 0.507 33 S N 3.793 119.525 115.700 0.053 0.000 2.549 33 S HA 0.121 4.617 4.470 0.043 0.000 0.283 33 S C 1.005 175.660 174.600 0.093 0.000 1.320 33 S CA 0.131 58.361 58.200 0.050 0.000 1.058 33 S CB 0.741 63.956 63.200 0.024 0.000 0.882 33 S HN -0.054 8.277 8.310 0.036 0.000 0.498 34 E N 5.613 125.868 120.200 0.091 0.000 2.047 34 E HA -0.416 4.132 4.350 0.330 0.000 0.191 34 E C 2.026 178.688 176.600 0.103 0.000 0.987 34 E CA 3.706 60.196 56.400 0.151 0.000 0.799 34 E CB 0.115 29.851 29.700 0.059 0.000 0.752 34 E HN 0.723 9.115 8.360 0.054 0.000 0.449 35 E N -1.172 119.051 120.200 0.040 0.000 2.209 35 E HA -0.339 4.011 4.350 -0.001 0.000 0.196 35 E C 2.122 178.705 176.600 -0.027 0.000 0.993 35 E CA 3.741 60.143 56.400 0.003 0.000 0.819 35 E CB -0.720 28.978 29.700 -0.003 0.000 0.745 35 E HN 0.513 8.894 8.360 0.035 0.000 0.477 36 D N -1.103 119.286 120.400 -0.019 0.000 2.084 36 D HA -0.241 4.356 4.640 -0.070 0.000 0.196 36 D C 2.082 178.310 176.300 -0.120 0.000 0.985 36 D CA 3.743 57.708 54.000 -0.059 0.000 0.826 36 D CB -0.146 40.632 40.800 -0.036 0.000 0.978 36 D HN 0.075 8.320 8.370 0.011 0.131 0.456 37 M N 0.162 119.698 119.600 -0.106 0.000 2.067 37 M HA -0.307 4.006 4.480 -0.278 0.000 0.260 37 M C 1.845 177.979 176.300 -0.276 0.000 1.069 37 M CA 3.095 58.248 55.300 -0.245 0.000 1.117 37 M CB -0.204 32.142 32.600 -0.423 0.000 1.334 37 M HN -0.852 7.429 8.290 -0.014 0.000 0.407 38 V N -1.357 118.460 119.914 -0.162 0.000 2.332 38 V HA -0.512 3.471 4.120 -0.228 0.000 0.248 38 V C 1.958 177.950 176.094 -0.170 0.000 1.055 38 V CA 3.992 66.196 62.300 -0.159 0.000 1.038 38 V CB -1.262 30.524 31.823 -0.062 0.000 0.651 38 V HN 0.565 8.720 8.190 -0.058 0.000 0.450 39 T N 0.487 114.949 114.554 -0.153 0.000 2.788 39 T HA -0.330 3.953 4.350 -0.111 0.000 0.268 39 T C 1.923 176.464 174.700 -0.264 0.000 1.044 39 T CA 3.822 65.830 62.100 -0.154 0.000 1.139 39 T CB -0.799 67.997 68.868 -0.120 0.000 0.867 39 T HN 0.274 8.319 8.240 -0.126 0.120 0.454 40 V N 2.101 121.772 119.914 -0.405 0.000 2.343 40 V HA -0.445 3.231 4.120 -0.741 0.000 0.247 40 V C 1.622 177.116 176.094 -1.000 0.000 1.051 40 V CA 4.547 66.367 62.300 -0.800 0.000 1.036 40 V CB -0.363 30.928 31.823 -0.885 0.000 0.654 40 V HN -0.326 7.561 8.190 -0.337 0.101 0.451 41 V N 0.228 119.831 119.914 -0.517 0.000 2.261 41 V HA -0.573 3.651 4.120 0.175 0.000 0.246 41 V C 1.904 178.046 176.094 0.080 0.000 1.047 41 V CA 4.850 67.105 62.300 -0.074 0.000 1.015 41 V CB -0.525 31.260 31.823 -0.063 0.000 0.642 41 V HN -0.192 7.653 8.190 -0.432 0.086 0.446 42 E N -0.279 119.912 120.200 -0.015 0.000 2.077 42 E HA -0.438 3.981 4.350 0.115 0.000 0.193 42 E C 2.293 178.934 176.600 0.069 0.000 0.989 42 E CA 3.591 60.021 56.400 0.050 0.000 0.800 42 E CB -0.193 29.511 29.700 0.007 0.000 0.746 42 E HN -0.336 7.967 8.360 -0.094 0.000 0.452 43 D N 0.348 120.724 120.400 -0.039 0.000 2.104 43 D HA -0.247 4.424 4.640 0.052 0.000 0.194 43 D C 2.361 178.773 176.300 0.186 0.000 0.994 43 D CA 4.254 58.255 54.000 0.001 0.000 0.830 43 D CB -0.223 40.490 40.800 -0.146 0.000 0.959 43 D HN 0.119 8.292 8.370 -0.149 0.107 0.452 44 W N -1.076 120.315 121.300 0.151 0.000 2.355 44 W HA -0.278 4.408 4.660 0.043 0.000 0.309 44 W C 2.439 179.141 176.519 0.305 0.000 1.206 44 W CA 2.227 59.685 57.345 0.189 0.000 1.284 44 W CB -0.599 29.041 29.460 0.301 0.000 1.145 44 W HN -0.177 7.984 8.180 -0.033 0.000 0.502 45 M N -1.936 117.975 119.600 0.519 0.000 2.082 45 M HA -0.634 4.015 4.480 0.281 0.000 0.258 45 M C 2.122 178.595 176.300 0.288 0.000 1.069 45 M CA 4.421 59.917 55.300 0.328 0.000 1.102 45 M CB -1.069 31.663 32.600 0.219 0.000 1.336 45 M HN -0.024 8.571 8.290 0.508 0.000 0.404 46 N N -0.222 118.625 118.700 0.244 0.000 2.120 46 N HA -0.268 4.561 4.740 0.149 0.000 0.188 46 N C 2.021 177.656 175.510 0.209 0.000 1.024 46 N CA 3.216 56.378 53.050 0.186 0.000 0.852 46 N CB -0.470 38.101 38.487 0.141 0.000 1.003 46 N HN -0.243 8.278 8.380 0.235 0.000 0.424 47 F N 2.207 122.220 119.950 0.105 0.000 2.134 47 F HA -0.376 4.178 4.527 0.044 0.000 0.299 47 F C 1.647 177.449 175.800 0.004 0.000 1.097 47 F CA 3.806 61.826 58.000 0.032 0.000 1.264 47 F CB 0.175 39.161 39.000 -0.024 0.000 1.001 47 F HN -0.278 8.192 8.300 0.407 0.074 0.479 48 Y N -0.991 119.499 120.300 0.317 0.000 2.133 48 Y HA -0.400 4.152 4.550 0.004 0.000 0.287 48 Y C 2.279 178.267 175.900 0.147 0.000 1.134 48 Y CA 3.988 62.176 58.100 0.146 0.000 1.133 48 Y CB -0.122 38.459 38.460 0.201 0.000 0.987 48 Y HN 0.187 8.668 8.280 0.481 0.088 0.502 49 I N -1.022 119.757 120.570 0.348 0.000 2.163 49 I HA -0.630 3.740 4.170 0.333 0.000 0.243 49 I C 2.262 178.471 176.117 0.153 0.000 1.085 49 I CA 3.114 64.565 61.300 0.252 0.000 1.347 49 I CB -1.275 36.816 38.000 0.153 0.000 1.044 49 I HN 0.507 8.810 8.210 0.333 0.107 0.408 50 N N -0.426 118.310 118.700 0.060 0.000 2.104 50 N HA -0.372 4.362 4.740 -0.010 0.000 0.190 50 N C 2.229 177.692 175.510 -0.078 0.000 1.024 50 N CA 3.439 56.472 53.050 -0.030 0.000 0.853 50 N CB 0.024 38.458 38.487 -0.088 0.000 1.008 50 N HN -0.048 8.375 8.380 0.071 0.000 0.424 51 Y N 0.883 121.014 120.300 -0.281 0.000 2.163 51 Y HA -0.468 3.900 4.550 -0.304 0.000 0.288 51 Y C 2.296 178.101 175.900 -0.158 0.000 1.136 51 Y CA 4.133 62.036 58.100 -0.329 0.000 1.147 51 Y CB 0.431 38.569 38.460 -0.536 0.000 0.987 51 Y HN -0.495 7.725 8.280 -0.100 0.000 0.509 52 Y N -3.209 117.201 120.300 0.183 0.000 2.207 52 Y HA -0.425 4.218 4.550 0.155 0.000 0.287 52 Y C 2.991 178.901 175.900 0.017 0.000 1.156 52 Y CA 3.410 61.582 58.100 0.119 0.000 1.182 52 Y CB -0.547 37.984 38.460 0.118 0.000 0.979 52 Y HN 0.417 8.654 8.280 0.109 0.109 0.521 53 R N -1.859 118.728 120.500 0.145 0.000 2.103 53 R HA -0.435 3.946 4.340 0.067 0.000 0.242 53 R C 1.760 178.057 176.300 -0.005 0.000 1.142 53 R CA 3.409 59.541 56.100 0.054 0.000 0.960 53 R CB -0.342 29.972 30.300 0.023 0.000 0.858 53 R HN 0.115 8.465 8.270 0.153 0.012 0.439 54 Q N -3.787 115.969 119.800 -0.074 0.000 2.451 54 Q HA -0.066 4.222 4.340 -0.087 0.000 0.206 54 Q C 0.765 176.699 176.000 -0.109 0.000 0.947 54 Q CA 1.273 57.001 55.803 -0.125 0.000 0.937 54 Q CB 0.191 28.791 28.738 -0.230 0.000 1.025 54 Q HN -0.551 7.557 8.270 -0.101 0.101 0.511 55 Q N -1.122 118.649 119.800 -0.048 0.000 2.296 55 Q HA 0.076 4.397 4.340 -0.032 0.000 0.273 55 Q C -1.165 174.864 176.000 0.049 0.000 0.900 55 Q CA -0.821 54.990 55.803 0.013 0.000 0.993 55 Q CB -0.033 28.776 28.738 0.119 0.000 1.132 55 Q HN -0.421 7.637 8.270 -0.006 0.209 0.439 56 V N -0.370 119.555 119.914 0.018 0.000 2.482 56 V HA 0.186 4.321 4.120 0.026 0.000 0.295 56 V C -0.378 175.718 176.094 0.002 0.000 1.026 56 V CA -0.991 61.320 62.300 0.017 0.000 0.856 56 V CB 1.107 32.941 31.823 0.019 0.000 1.001 56 V HN -0.548 7.540 8.190 -0.006 0.098 0.424 57 T N 6.284 120.840 114.554 0.003 0.000 3.134 57 T HA 0.168 4.514 4.350 -0.006 0.000 0.260 57 T C 0.621 175.320 174.700 -0.001 0.000 1.027 57 T CA -0.789 61.310 62.100 -0.002 0.000 0.913 57 T CB 0.295 69.162 68.868 -0.001 0.000 1.046 57 T HN 0.125 8.370 8.240 0.009 0.000 0.553 58 G N 0.541 109.341 108.800 0.000 0.000 2.557 58 G HA2 0.184 4.309 3.960 -0.001 0.000 0.292 58 G HA3 0.184 4.144 3.960 -0.001 0.000 0.292 58 G C -1.277 173.622 174.900 -0.002 0.000 1.237 58 G CA -0.969 44.130 45.100 -0.001 0.000 0.978 58 G HN -0.625 7.598 8.290 0.002 0.067 0.498 59 E N -0.818 119.380 120.200 -0.003 0.000 2.410 59 E HA 0.058 4.406 4.350 -0.004 0.000 0.255 59 E C -0.086 176.512 176.600 -0.003 0.000 1.194 59 E CA -0.775 55.623 56.400 -0.003 0.000 0.955 59 E CB 0.093 29.792 29.700 -0.003 0.000 0.988 59 E HN 0.132 8.491 8.360 -0.003 0.000 0.461 60 P HA -0.274 4.144 4.420 -0.003 0.000 0.218 60 P C 1.053 178.351 177.300 -0.003 0.000 1.146 60 P CA 2.800 65.898 63.100 -0.003 0.000 0.813 60 P CB 0.137 31.835 31.700 -0.003 0.000 0.778 61 Q N -2.010 117.788 119.800 -0.003 0.000 2.049 61 Q HA -0.246 4.092 4.340 -0.004 0.000 0.198 61 Q C 2.410 178.407 176.000 -0.005 0.000 0.971 61 Q CA 3.918 59.718 55.803 -0.004 0.000 0.833 61 Q CB -0.743 27.993 28.738 -0.004 0.000 0.896 61 Q HN 0.409 8.643 8.270 -0.003 0.034 0.434 62 E N 0.712 120.909 120.200 -0.005 0.000 2.110 62 E HA -0.312 4.033 4.350 -0.008 0.000 0.193 62 E C 2.403 178.999 176.600 -0.006 0.000 0.988 62 E CA 2.846 59.242 56.400 -0.006 0.000 0.804 62 E CB -0.387 29.310 29.700 -0.004 0.000 0.745 62 E HN -0.469 7.817 8.360 -0.004 0.071 0.458 63 R N -1.371 119.127 120.500 -0.004 0.000 2.062 63 R HA -0.359 3.981 4.340 0.000 0.000 0.231 63 R C 2.012 178.310 176.300 -0.003 0.000 1.136 63 R CA 3.723 59.822 56.100 -0.002 0.000 0.948 63 R CB 0.059 30.359 30.300 -0.000 0.000 0.845 63 R HN 0.363 8.620 8.270 -0.003 0.011 0.430 64 D N -0.305 120.093 120.400 -0.003 0.000 2.097 64 D HA -0.276 4.363 4.640 -0.001 0.000 0.195 64 D C 2.365 178.660 176.300 -0.008 0.000 0.989 64 D CA 3.815 57.813 54.000 -0.003 0.000 0.827 64 D CB -0.269 40.529 40.800 -0.003 0.000 0.966 64 D HN -0.048 8.204 8.370 -0.003 0.116 0.456 65 K N -1.053 119.341 120.400 -0.010 0.000 2.032 65 K HA -0.308 4.005 4.320 -0.013 0.000 0.209 65 K C 2.264 178.850 176.600 -0.024 0.000 1.048 65 K CA 2.778 59.057 56.287 -0.014 0.000 0.927 65 K CB -0.225 32.267 32.500 -0.013 0.000 0.712 65 K HN 0.190 8.324 8.250 -0.008 0.111 0.441 66 A N -1.250 121.554 122.820 -0.026 0.000 1.969 66 A HA -0.162 4.124 4.320 -0.056 0.000 0.218 66 A C 2.440 179.993 177.584 -0.051 0.000 1.169 66 A CA 2.774 54.784 52.037 -0.045 0.000 0.635 66 A CB -0.626 18.350 19.000 -0.040 0.000 0.810 66 A HN -0.323 7.816 8.150 -0.019 0.000 0.445 67 L N -1.751 119.458 121.223 -0.025 0.000 2.072 67 L HA -0.392 3.942 4.340 -0.010 0.000 0.205 67 L C 2.435 179.294 176.870 -0.017 0.000 1.079 67 L CA 2.902 57.734 54.840 -0.012 0.000 0.752 67 L CB -0.154 41.907 42.059 0.005 0.000 0.906 67 L HN 0.194 8.196 8.230 -0.016 0.219 0.436 68 Q N -1.672 118.118 119.800 -0.017 0.000 2.123 68 Q HA -0.334 4.002 4.340 -0.007 0.000 0.199 68 Q C 2.674 178.660 176.000 -0.024 0.000 0.966 68 Q CA 3.533 59.328 55.803 -0.014 0.000 0.845 68 Q CB -0.308 28.424 28.738 -0.009 0.000 0.907 68 Q HN 0.481 8.637 8.270 -0.016 0.105 0.439 69 E N 0.383 120.561 120.200 -0.037 0.000 2.150 69 E HA -0.265 4.065 4.350 -0.034 0.000 0.193 69 E C 2.624 179.180 176.600 -0.073 0.000 0.985 69 E CA 2.994 59.365 56.400 -0.048 0.000 0.814 69 E CB -0.105 29.562 29.700 -0.054 0.000 0.752 69 E HN -0.353 7.985 8.360 -0.037 0.000 0.466 70 L N -0.328 120.836 121.223 -0.099 0.000 2.027 70 L HA -0.249 3.969 4.340 -0.203 0.000 0.206 70 L C 1.700 178.511 176.870 -0.098 0.000 1.074 70 L CA 2.999 57.750 54.840 -0.149 0.000 0.745 70 L CB -0.772 41.183 42.059 -0.174 0.000 0.898 70 L HN -0.222 7.860 8.230 -0.085 0.097 0.433 71 R N -1.199 119.273 120.500 -0.046 0.000 2.073 71 R HA -0.454 3.875 4.340 -0.018 0.000 0.234 71 R C 2.113 178.408 176.300 -0.008 0.000 1.134 71 R CA 4.108 60.198 56.100 -0.017 0.000 0.952 71 R CB -0.008 30.295 30.300 0.005 0.000 0.850 71 R HN -0.249 7.998 8.270 -0.038 0.000 0.433 72 Q N -1.769 118.026 119.800 -0.008 0.000 2.119 72 Q HA -0.300 4.051 4.340 0.020 0.000 0.201 72 Q C 2.241 178.249 176.000 0.014 0.000 0.972 72 Q CA 3.147 58.954 55.803 0.007 0.000 0.847 72 Q CB -0.928 27.812 28.738 0.003 0.000 0.903 72 Q HN 0.212 8.472 8.270 -0.017 0.000 0.433 73 E N -0.025 120.168 120.200 -0.012 0.000 2.106 73 E HA -0.245 4.118 4.350 0.021 0.000 0.192 73 E C 2.624 179.252 176.600 0.047 0.000 0.984 73 E CA 2.622 59.022 56.400 0.000 0.000 0.806 73 E CB -0.237 29.432 29.700 -0.051 0.000 0.750 73 E HN -0.027 8.111 8.360 -0.036 0.200 0.458 74 L N -0.730 120.482 121.223 -0.017 0.000 2.109 74 L HA -0.348 4.015 4.340 0.039 0.000 0.207 74 L C 2.134 179.132 176.870 0.214 0.000 1.086 74 L CA 3.029 57.864 54.840 -0.008 0.000 0.760 74 L CB -0.392 41.516 42.059 -0.251 0.000 0.910 74 L HN 0.110 8.218 8.230 -0.061 0.085 0.437 75 N N -0.947 117.828 118.700 0.125 0.000 2.188 75 N HA -0.259 4.576 4.740 0.159 0.000 0.184 75 N C 2.162 177.759 175.510 0.145 0.000 1.018 75 N CA 3.847 56.977 53.050 0.133 0.000 0.858 75 N CB 0.180 38.715 38.487 0.080 0.000 0.989 75 N HN -0.130 8.210 8.380 0.068 0.081 0.426 76 T N 0.369 114.997 114.554 0.124 0.000 2.904 76 T HA -0.138 4.266 4.350 0.090 0.000 0.267 76 T C 1.285 176.069 174.700 0.139 0.000 1.059 76 T CA 2.848 65.012 62.100 0.107 0.000 1.137 76 T CB 0.058 68.969 68.868 0.073 0.000 0.879 76 T HN -0.304 7.999 8.240 0.106 0.000 0.467 77 L N -1.455 119.900 121.223 0.220 0.000 2.209 77 L HA -0.085 4.330 4.340 0.126 0.000 0.207 77 L C 1.298 178.303 176.870 0.225 0.000 1.094 77 L CA 2.107 57.083 54.840 0.226 0.000 0.790 77 L CB -0.043 42.241 42.059 0.376 0.000 0.932 77 L HN -0.376 7.917 8.230 0.254 0.089 0.447 78 A N -1.254 121.803 122.820 0.395 0.000 2.021 78 A HA -0.238 4.301 4.320 0.365 0.000 0.216 78 A C 1.261 178.984 177.584 0.231 0.000 1.163 78 A CA 2.528 54.792 52.037 0.379 0.000 0.676 78 A CB -0.467 18.835 19.000 0.505 0.000 0.818 78 A HN 0.693 9.000 8.150 0.448 0.112 0.453 79 N N -1.104 117.701 118.700 0.175 0.000 2.043 79 N HA -0.295 4.502 4.740 0.095 0.000 0.193 79 N C -0.413 175.159 175.510 0.102 0.000 1.037 79 N CA 5.464 58.581 53.050 0.112 0.000 0.851 79 N CB -1.660 36.880 38.487 0.089 0.000 1.027 79 N HN -0.051 8.345 8.380 0.189 0.098 0.422 80 P HA -0.161 4.291 4.420 0.054 0.000 0.218 80 P C 0.832 178.217 177.300 0.141 0.000 1.149 80 P CA 2.498 65.647 63.100 0.082 0.000 0.817 80 P CB -0.440 31.290 31.700 0.050 0.000 0.785 81 F N 0.059 120.013 119.950 0.006 0.000 2.146 81 F HA -0.219 4.309 4.527 0.002 0.000 0.298 81 F C 0.961 176.847 175.800 0.143 0.000 1.096 81 F CA 1.353 59.381 58.000 0.047 0.000 1.275 81 F CB -0.308 38.709 39.000 0.029 0.000 1.008 81 F HN -0.936 7.431 8.300 0.279 0.100 0.480 82 L N -1.785 119.414 121.223 -0.039 0.000 2.179 82 L HA -0.345 3.821 4.340 -0.289 0.000 0.208 82 L C 2.038 178.930 176.870 0.037 0.000 1.096 82 L CA 2.650 57.416 54.840 -0.124 0.000 0.779 82 L CB -0.299 41.701 42.059 -0.098 0.000 0.922 82 L HN 0.336 8.608 8.230 0.070 0.000 0.443 83 A N -1.108 121.747 122.820 0.058 0.000 1.930 83 A HA -0.202 4.139 4.320 0.035 0.000 0.215 83 A C 1.241 178.860 177.584 0.058 0.000 1.176 83 A CA 3.365 55.430 52.037 0.047 0.000 0.632 83 A CB -0.594 18.425 19.000 0.032 0.000 0.819 83 A HN 0.464 8.655 8.150 0.067 0.000 0.445 84 K N -1.413 119.035 120.400 0.079 0.000 2.057 84 K HA -0.320 4.010 4.320 0.017 0.000 0.206 84 K C 1.990 178.723 176.600 0.222 0.000 1.050 84 K CA 2.844 59.162 56.287 0.051 0.000 0.935 84 K CB -0.417 32.012 32.500 -0.118 0.000 0.715 84 K HN -0.159 8.035 8.250 0.092 0.110 0.439 85 Y N 1.576 122.010 120.300 0.223 0.000 2.145 85 Y HA -0.369 4.540 4.550 0.598 0.000 0.286 85 Y C 1.805 177.850 175.900 0.241 0.000 1.145 85 Y CA 2.394 60.719 58.100 0.375 0.000 1.148 85 Y CB 0.055 38.670 38.460 0.258 0.000 0.981 85 Y HN -0.372 8.150 8.280 0.403 0.000 0.507 86 R N -1.457 119.105 120.500 0.103 0.000 2.080 86 R HA -0.413 3.873 4.340 -0.091 0.000 0.236 86 R C 2.448 178.729 176.300 -0.031 0.000 1.137 86 R CA 3.411 59.502 56.100 -0.015 0.000 0.943 86 R CB -0.768 29.539 30.300 0.012 0.000 0.846 86 R HN -0.388 7.987 8.270 0.175 0.000 0.431 87 D N -1.960 118.414 120.400 -0.043 0.000 2.144 87 D HA -0.256 4.218 4.640 -0.278 0.000 0.199 87 D C 2.129 178.361 176.300 -0.114 0.000 0.984 87 D CA 3.410 57.287 54.000 -0.205 0.000 0.834 87 D CB 0.032 40.646 40.800 -0.309 0.000 0.955 87 D HN -0.342 8.023 8.370 -0.008 0.000 0.465 88 F N 0.769 120.666 119.950 -0.089 0.000 2.075 88 F HA -0.370 4.163 4.527 0.009 0.000 0.297 88 F C 1.779 177.596 175.800 0.028 0.000 1.113 88 F CA 3.244 61.257 58.000 0.023 0.000 1.218 88 F CB 0.333 39.456 39.000 0.204 0.000 0.984 88 F HN -0.247 8.000 8.300 0.220 0.185 0.472 89 L N -4.179 117.160 121.223 0.193 0.000 2.217 89 L HA -0.113 4.342 4.340 0.192 0.000 0.211 89 L C 1.310 178.190 176.870 0.017 0.000 1.107 89 L CA 2.926 57.799 54.840 0.054 0.000 0.783 89 L CB 0.036 41.955 42.059 -0.234 0.000 0.919 89 L HN 0.559 8.727 8.230 0.074 0.107 0.442 90 K N -2.914 117.486 120.400 0.001 0.000 2.400 90 K HA -0.083 4.255 4.320 0.030 0.000 0.194 90 K C 1.454 178.101 176.600 0.078 0.000 1.033 90 K CA 1.825 58.133 56.287 0.035 0.000 1.021 90 K CB 0.691 33.220 32.500 0.048 0.000 0.808 90 K HN 0.218 8.345 8.250 -0.016 0.113 0.505 91 S N -0.085 115.626 115.700 0.019 0.000 2.356 91 S HA -0.043 4.651 4.470 0.229 -0.087 0.219 91 S C 0.571 175.118 174.600 -0.087 0.000 1.036 91 S CA 1.928 60.142 58.200 0.022 0.000 0.965 91 S CB 0.481 63.600 63.200 -0.135 0.000 0.864 91 S HN -0.437 7.686 8.310 -0.038 0.165 0.471 92 H N 4.653 123.653 119.070 -0.116 0.000 3.091 92 H HA -0.258 4.235 4.556 -0.105 0.000 0.289 92 H C -0.369 174.928 175.328 -0.051 0.000 0.995 92 H CA 2.969 58.952 56.048 -0.108 0.000 1.461 92 H CB -0.187 29.483 29.762 -0.152 0.000 1.510 92 H HN -0.796 7.402 8.280 -0.136 0.000 0.546 93 E N 1.468 121.709 120.200 0.068 0.000 4.233 93 E HA -0.208 4.163 4.350 0.034 0.000 0.400 93 E C -1.577 175.028 176.600 0.009 0.000 0.563 93 E CA 1.066 57.488 56.400 0.038 0.000 1.422 93 E CB -0.254 29.472 29.700 0.042 0.000 1.876 93 E HN 0.319 8.706 8.360 0.045 0.000 0.364 94 L N -6.068 115.152 121.223 -0.004 0.000 3.688 94 L HA 0.402 4.721 4.340 -0.035 0.000 0.258 94 L C -2.648 174.199 176.870 -0.038 0.000 0.993 94 L CA -0.979 53.847 54.840 -0.023 0.000 1.283 94 L CB 0.597 42.648 42.059 -0.012 0.000 1.960 94 L HN -0.298 7.739 8.230 -0.004 0.190 0.652 95 P HA 0.100 4.464 4.420 -0.093 0.000 0.238 95 P C -0.966 176.089 177.300 -0.408 0.000 1.729 95 P CA -0.232 62.733 63.100 -0.225 0.000 1.055 95 P CB -1.340 30.222 31.700 -0.229 0.000 1.980 96 S N 2.072 117.663 115.700 -0.182 0.000 2.473 96 S HA 0.145 4.514 4.470 -0.169 0.000 0.312 96 S C -0.693 173.901 174.600 -0.011 0.000 1.087 96 S CA -0.269 57.864 58.200 -0.112 0.000 1.077 96 S CB -0.270 62.931 63.200 0.003 0.000 1.065 96 S HN 0.183 8.433 8.310 -0.005 0.056 0.510 97 H N 2.184 121.241 119.070 -0.021 0.000 1.797 97 H HA 0.028 4.577 4.556 -0.011 0.000 0.115 97 H C -2.693 172.626 175.328 -0.015 0.000 0.921 97 H CA 0.162 56.201 56.048 -0.016 0.000 0.414 97 H CB -1.724 28.029 29.762 -0.016 0.000 0.315 97 H HN -0.239 7.847 8.280 -0.323 0.000 0.209 98 P HA 0.337 4.775 4.420 0.030 0.000 0.284 98 P C -1.395 175.859 177.300 -0.078 0.000 1.287 98 P CA -1.865 61.192 63.100 -0.071 0.000 0.824 98 P CB -0.574 31.060 31.700 -0.110 0.000 1.180 99 P HA -0.106 4.298 4.420 -0.025 0.000 0.216 99 P C -1.616 175.652 177.300 -0.052 0.000 1.167 99 P CA 1.716 64.794 63.100 -0.036 0.000 0.914 99 P CB -1.527 30.159 31.700 -0.024 0.000 0.793 100 P HA -0.052 4.337 4.420 -0.051 0.000 0.257 100 P C -0.893 176.357 177.300 -0.083 0.000 1.359 100 P CA 0.931 63.991 63.100 -0.068 0.000 1.239 100 P CB -1.419 30.236 31.700 -0.074 0.000 1.549 101 S N 2.044 117.706 115.700 -0.062 0.000 6.019 101 S HA 0.150 4.582 4.470 -0.064 0.000 0.113 101 S C -0.773 173.804 174.600 -0.039 0.000 1.136 101 S CA 0.540 58.704 58.200 -0.060 0.000 1.404 101 S CB 1.225 64.383 63.200 -0.070 0.000 2.048 101 S HN 0.269 8.540 8.310 -0.049 0.009 0.602 102 S N 0.000 115.681 115.700 -0.031 0.000 2.498 102 S HA 0.000 4.458 4.470 -0.021 0.000 0.327 102 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 102 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 102 S HN 0.000 8.290 8.310 -0.033 0.000 0.517