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 1bve_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 4.392 4.420 -0.047 0.000 0.216 1 P C 0.000 177.271 177.300 -0.049 0.000 1.155 1 P CA 0.000 63.046 63.100 -0.091 0.000 0.800 1 P CB 0.000 31.623 31.700 -0.129 0.000 0.726 2 Q N 3.138 122.926 119.800 -0.020 0.000 2.331 2 Q HA 0.197 4.528 4.340 -0.014 0.000 0.257 2 Q C -1.332 174.666 176.000 -0.004 0.000 0.957 2 Q CA -0.603 55.195 55.803 -0.009 0.000 0.923 2 Q CB 0.962 29.702 28.738 0.004 0.000 1.212 2 Q HN 0.101 8.365 8.270 -0.011 0.000 0.443 3 V N 8.766 128.675 119.914 -0.009 0.000 2.328 3 V HA 0.171 4.293 4.120 0.004 0.000 0.278 3 V C 0.348 176.433 176.094 -0.014 0.000 1.021 3 V CA -0.859 61.437 62.300 -0.007 0.000 0.838 3 V CB 0.453 32.267 31.823 -0.015 0.000 0.999 3 V HN 0.335 8.517 8.190 -0.013 0.000 0.447 4 T N 5.096 119.645 114.554 -0.008 0.000 3.374 4 T HA -0.055 4.266 4.350 -0.048 0.000 0.212 4 T C -0.474 174.132 174.700 -0.157 0.000 0.981 4 T CA 0.944 63.010 62.100 -0.057 0.000 2.269 4 T CB 0.677 69.548 68.868 0.005 0.000 1.403 4 T HN 0.381 8.633 8.240 0.020 0.000 0.350 5 L N -7.753 113.303 121.223 -0.278 0.000 5.014 5 L HA 0.300 4.530 4.340 -0.183 0.000 0.507 5 L C -0.426 176.257 176.870 -0.312 0.000 0.848 5 L CA -0.159 54.483 54.840 -0.331 0.000 2.035 5 L CB -0.803 40.983 42.059 -0.454 0.000 1.926 5 L HN -0.256 7.814 8.230 -0.268 0.000 0.609 6 W N -0.084 121.219 121.300 0.006 0.000 2.611 6 W HA -0.227 4.434 4.660 0.001 0.000 0.251 6 W C 0.713 177.233 176.519 0.001 0.000 1.265 6 W CA 0.903 58.250 57.345 0.003 0.000 1.295 6 W CB 0.157 29.619 29.460 0.004 0.000 1.129 6 W HN -0.203 7.763 8.180 -0.358 0.000 0.630 7 Q N -3.313 116.577 119.800 0.149 0.000 2.683 7 Q HA 0.338 4.738 4.340 0.099 0.000 0.302 7 Q C -1.800 174.222 176.000 0.037 0.000 1.042 7 Q CA -1.125 54.735 55.803 0.095 0.000 0.773 7 Q CB 3.227 32.022 28.738 0.095 0.000 1.508 7 Q HN -0.658 7.593 8.270 0.086 0.071 0.459 8 R N -0.091 120.426 120.500 0.028 0.000 2.349 8 R HA 0.208 4.547 4.340 -0.001 0.000 0.299 8 R C -1.079 175.224 176.300 0.006 0.000 1.027 8 R CA -1.700 54.405 56.100 0.009 0.000 0.958 8 R CB -0.599 29.706 30.300 0.009 0.000 1.047 8 R HN 0.226 8.517 8.270 0.036 0.000 0.468 9 P HA 0.130 4.547 4.420 -0.004 0.000 0.225 9 P C -2.111 175.185 177.300 -0.006 0.000 1.768 9 P CA -0.591 62.505 63.100 -0.007 0.000 0.943 9 P CB -1.210 30.482 31.700 -0.014 0.000 1.936 10 L N 1.625 122.847 121.223 -0.001 0.000 2.375 10 L HA 0.539 5.132 4.340 -0.003 -0.255 0.271 10 L C 0.147 177.016 176.870 -0.002 0.000 1.107 10 L CA -0.518 54.322 54.840 -0.001 0.000 0.806 10 L CB 2.065 44.125 42.059 0.003 0.000 1.146 10 L HN -0.409 7.755 8.230 0.003 0.068 0.447 11 V N -0.879 119.033 119.914 -0.003 0.000 2.851 11 V HA 0.370 4.490 4.120 -0.001 0.000 0.307 11 V C -0.999 175.095 176.094 0.001 0.000 1.129 11 V CA -1.837 60.461 62.300 -0.003 0.000 0.932 11 V CB 4.033 35.849 31.823 -0.011 0.000 1.024 11 V HN -0.055 8.202 8.190 -0.003 -0.069 0.426 12 T N 8.561 123.117 114.554 0.004 0.000 2.933 12 T HA -0.064 4.512 4.350 0.001 -0.225 0.263 12 T C 0.369 175.073 174.700 0.006 0.000 0.925 12 T CA 0.942 63.045 62.100 0.004 0.000 1.156 12 T CB -1.519 67.352 68.868 0.006 0.000 0.916 12 T HN 0.199 8.442 8.240 0.006 0.000 0.601 13 I N -0.590 119.982 120.570 0.003 0.000 2.720 13 I HA 0.479 4.946 4.170 0.010 -0.291 0.287 13 I C -0.870 175.247 176.117 0.000 0.000 1.090 13 I CA -1.668 59.635 61.300 0.004 0.000 1.384 13 I CB 1.658 39.659 38.000 0.002 0.000 1.420 13 I HN -0.398 7.804 8.210 0.000 0.008 0.575 14 K N 4.903 125.305 120.400 0.002 0.000 2.464 14 K HA 0.666 5.251 4.320 -0.011 -0.272 0.252 14 K C -1.219 175.374 176.600 -0.013 0.000 1.000 14 K CA -1.551 54.732 56.287 -0.006 0.000 0.951 14 K CB 1.508 34.008 32.500 0.000 0.000 1.183 14 K HN -0.249 8.095 8.250 0.009 -0.089 0.445 15 I N 5.181 125.735 120.570 -0.027 0.000 2.465 15 I HA 0.219 4.541 4.170 -0.034 -0.173 0.291 15 I C 0.322 176.398 176.117 -0.069 0.000 1.014 15 I CA -1.181 60.093 61.300 -0.043 0.000 1.093 15 I CB 3.101 41.074 38.000 -0.046 0.000 1.267 15 I HN -0.316 7.877 8.210 -0.029 0.000 0.431 16 G N 7.712 116.464 108.800 -0.080 0.000 2.338 16 G HA2 -0.361 3.543 3.960 -0.093 0.000 0.296 16 G HA3 -0.361 3.518 3.960 -0.136 0.000 0.296 16 G C 0.541 175.402 174.900 -0.065 0.000 1.040 16 G CA 0.588 45.630 45.100 -0.097 0.000 1.004 16 G HN 0.791 9.040 8.290 -0.068 0.000 0.509 17 G N -3.532 105.242 108.800 -0.044 0.000 2.269 17 G HA2 -0.445 3.500 3.960 -0.024 0.000 0.277 17 G HA3 -0.445 3.496 3.960 -0.030 0.000 0.277 17 G C -0.052 174.829 174.900 -0.033 0.000 1.008 17 G CA 0.648 45.729 45.100 -0.032 0.000 0.774 17 G HN 0.318 8.585 8.290 -0.039 0.000 0.511 18 Q N -1.485 118.292 119.800 -0.039 0.000 2.333 18 Q HA 0.257 4.578 4.340 -0.031 0.000 0.266 18 Q C -2.007 173.978 176.000 -0.026 0.000 1.053 18 Q CA -1.248 54.534 55.803 -0.035 0.000 0.890 18 Q CB 3.618 32.327 28.738 -0.048 0.000 1.337 18 Q HN -0.426 7.631 8.270 -0.044 0.187 0.474 19 L N -0.205 121.005 121.223 -0.021 0.000 2.470 19 L HA 0.932 5.533 4.340 -0.013 -0.269 0.268 19 L C -0.545 176.317 176.870 -0.014 0.000 0.964 19 L CA -0.881 53.950 54.840 -0.014 0.000 0.839 19 L CB 3.072 45.126 42.059 -0.009 0.000 1.276 19 L HN 0.214 8.430 8.230 -0.023 0.000 0.403 20 K N 2.361 122.754 120.400 -0.011 0.000 2.522 20 K HA 0.347 4.662 4.320 -0.009 0.000 0.275 20 K C -1.998 174.599 176.600 -0.006 0.000 1.006 20 K CA -2.119 54.163 56.287 -0.010 0.000 0.890 20 K CB 4.643 37.135 32.500 -0.013 0.000 1.475 20 K HN -0.073 8.171 8.250 -0.010 0.000 0.441 21 E N -0.173 120.025 120.200 -0.004 0.000 2.290 21 E HA 0.057 4.406 4.350 -0.001 0.000 0.277 21 E C -1.084 175.515 176.600 -0.002 0.000 1.035 21 E CA -0.251 56.148 56.400 -0.002 0.000 0.873 21 E CB 0.339 30.038 29.700 -0.001 0.000 1.029 21 E HN 0.221 8.578 8.360 -0.005 0.000 0.419 22 A N 3.202 126.021 122.820 -0.001 0.000 2.294 22 A HA 0.246 4.566 4.320 -0.000 0.000 0.330 22 A C -2.506 175.077 177.584 -0.001 0.000 1.133 22 A CA -1.473 50.564 52.037 -0.001 0.000 0.836 22 A CB 2.780 21.779 19.000 -0.001 0.000 1.190 22 A HN 0.297 8.402 8.150 -0.001 0.045 0.492 23 L N 0.499 121.722 121.223 -0.000 0.000 2.384 23 L HA 0.345 4.684 4.340 -0.002 0.000 0.261 23 L C -1.051 175.818 176.870 -0.002 0.000 1.024 23 L CA -1.402 53.437 54.840 -0.001 0.000 0.899 23 L CB 1.607 43.666 42.059 -0.000 0.000 1.243 23 L HN -0.205 8.026 8.230 0.001 0.000 0.449 24 L N 7.416 128.636 121.223 -0.005 0.000 2.737 24 L HA -0.232 4.106 4.340 -0.003 0.000 0.275 24 L C -0.773 176.094 176.870 -0.004 0.000 1.179 24 L CA 1.115 55.952 54.840 -0.005 0.000 0.970 24 L CB -1.250 40.803 42.059 -0.010 0.000 1.268 24 L HN -0.271 7.956 8.230 -0.006 0.000 0.485 25 D N 5.965 126.365 120.400 -0.000 0.000 2.438 25 D HA 0.261 4.898 4.640 -0.006 0.000 0.257 25 D C 0.165 176.466 176.300 0.003 0.000 1.148 25 D CA -1.848 52.152 54.000 -0.001 0.000 0.902 25 D CB 0.967 41.769 40.800 0.003 0.000 1.062 25 D HN -0.323 7.940 8.370 0.003 0.109 0.518 26 T N 5.526 120.081 114.554 0.002 0.000 3.051 26 T HA -0.153 4.205 4.350 0.012 0.000 0.269 26 T C 0.905 175.608 174.700 0.005 0.000 1.127 26 T CA 2.049 64.154 62.100 0.009 0.000 1.107 26 T CB -0.429 68.448 68.868 0.016 0.000 0.898 26 T HN 0.422 8.661 8.240 -0.002 0.000 0.517 27 G N 0.785 109.585 108.800 -0.001 0.000 2.404 27 G HA2 -0.123 3.835 3.960 -0.004 0.000 0.215 27 G HA3 -0.123 3.882 3.960 -0.005 -0.047 0.215 27 G C -0.503 174.401 174.900 0.006 0.000 1.174 27 G CA 0.356 45.455 45.100 -0.002 0.000 0.780 27 G HN -0.387 8.065 8.290 -0.004 -0.165 0.537 28 A N -0.418 122.407 122.820 0.009 0.000 2.346 28 A HA 0.123 4.452 4.320 0.015 0.000 0.252 28 A C -0.177 177.416 177.584 0.015 0.000 1.089 28 A CA -0.600 51.446 52.037 0.014 0.000 0.797 28 A CB 1.241 20.251 19.000 0.017 0.000 1.047 28 A HN -0.739 7.673 8.150 0.008 -0.258 0.494 29 D N -2.419 117.991 120.400 0.017 0.000 2.392 29 D HA -0.008 4.641 4.640 0.016 0.000 0.206 29 D C -0.204 176.108 176.300 0.020 0.000 1.046 29 D CA 1.874 55.884 54.000 0.017 0.000 0.865 29 D CB 0.992 41.800 40.800 0.014 0.000 0.969 29 D HN 0.327 8.707 8.370 0.018 0.000 0.509 30 D N -2.203 118.212 120.400 0.024 0.000 2.846 30 D HA 0.201 4.972 4.640 0.029 -0.113 0.273 30 D C -1.660 174.659 176.300 0.032 0.000 1.145 30 D CA -0.738 53.280 54.000 0.030 0.000 1.091 30 D CB 3.509 44.330 40.800 0.036 0.000 1.364 30 D HN -0.429 7.955 8.370 0.024 0.000 0.613 31 T N 3.208 117.785 114.554 0.039 0.000 3.042 31 T HA 0.620 5.329 4.350 0.029 -0.341 0.356 31 T C -0.541 174.186 174.700 0.045 0.000 1.233 31 T CA -0.470 61.653 62.100 0.037 0.000 1.038 31 T CB -0.076 68.814 68.868 0.037 0.000 1.089 31 T HN -0.197 8.009 8.240 0.047 0.062 0.531 32 V N 7.645 127.582 119.914 0.039 0.000 3.003 32 V HA 0.191 4.517 4.120 0.056 -0.172 0.305 32 V C -1.904 174.210 176.094 0.033 0.000 1.078 32 V CA 0.178 62.503 62.300 0.043 0.000 1.083 32 V CB 1.672 33.517 31.823 0.037 0.000 1.039 32 V HN -0.099 8.111 8.190 0.032 0.000 0.481 33 L N 3.847 125.090 121.223 0.033 0.000 2.562 33 L HA 0.328 4.675 4.340 0.011 0.000 0.266 33 L C -2.078 174.797 176.870 0.008 0.000 0.949 33 L CA -0.588 54.261 54.840 0.016 0.000 0.879 33 L CB 4.551 46.616 42.059 0.010 0.000 1.278 33 L HN 0.531 8.786 8.230 0.042 0.000 0.404 34 E N 4.346 124.546 120.200 0.000 0.000 2.598 34 E HA -0.341 4.220 4.350 -0.002 -0.213 0.273 34 E C -0.013 176.578 176.600 -0.016 0.000 1.029 34 E CA 1.388 57.784 56.400 -0.006 0.000 0.985 34 E CB 0.752 30.446 29.700 -0.010 0.000 0.988 34 E HN -0.071 8.289 8.360 0.001 0.000 0.460 35 E N 2.183 122.370 120.200 -0.021 0.000 2.459 35 E HA -0.250 4.077 4.350 -0.039 0.000 0.264 35 E C -1.267 175.304 176.600 -0.048 0.000 1.055 35 E CA 2.425 58.803 56.400 -0.037 0.000 0.957 35 E CB 0.744 30.421 29.700 -0.039 0.000 0.952 35 E HN -0.173 8.178 8.360 -0.016 0.000 0.448 36 M N -2.287 117.272 119.600 -0.069 0.000 3.612 36 M HA 0.153 4.596 4.480 -0.061 0.000 0.329 36 M C -2.271 173.967 176.300 -0.103 0.000 1.364 36 M CA -0.494 54.761 55.300 -0.075 0.000 0.902 36 M CB 1.443 34.000 32.600 -0.072 0.000 1.951 36 M HN -0.415 7.826 8.290 -0.081 0.000 0.524 37 S N 1.667 117.308 115.700 -0.100 0.000 2.399 37 S HA 0.144 4.547 4.470 -0.112 0.000 0.301 37 S C -1.520 172.981 174.600 -0.165 0.000 1.093 37 S CA -0.301 57.832 58.200 -0.112 0.000 1.077 37 S CB -0.150 63.004 63.200 -0.076 0.000 0.980 37 S HN 0.041 8.302 8.310 -0.083 0.000 0.494 38 L N 7.169 128.242 121.223 -0.250 0.000 2.415 38 L HA 0.486 4.644 4.340 -0.303 0.000 0.268 38 L C -2.561 174.067 176.870 -0.405 0.000 0.984 38 L CA -3.320 51.269 54.840 -0.418 0.000 0.853 38 L CB 2.876 44.493 42.059 -0.737 0.000 1.215 38 L HN -0.120 7.972 8.230 -0.231 0.000 0.419 39 P HA 0.213 4.670 4.420 0.061 0.000 0.280 39 P C -0.791 176.541 177.300 0.053 0.000 1.244 39 P CA -0.738 62.351 63.100 -0.018 0.000 0.784 39 P CB 1.199 32.897 31.700 -0.002 0.000 0.913 40 G N 0.351 109.323 108.800 0.287 0.000 2.368 40 G HA2 -0.073 4.028 3.960 0.235 0.000 0.302 40 G HA3 -0.073 4.091 3.960 0.340 0.000 0.302 40 G C -2.061 173.192 174.900 0.589 0.000 1.329 40 G CA -0.574 44.748 45.100 0.369 0.000 0.935 40 G HN -0.051 8.446 8.290 0.345 0.000 0.590 41 R N 0.095 120.824 120.500 0.381 0.000 2.390 41 R HA 0.327 4.734 4.340 0.112 0.000 0.291 41 R C -0.613 175.747 176.300 0.099 0.000 1.070 41 R CA -0.281 55.926 56.100 0.179 0.000 1.014 41 R CB 0.693 31.022 30.300 0.048 0.000 1.007 41 R HN 0.342 8.790 8.270 0.297 0.000 0.466 42 W N -1.619 119.488 121.300 -0.322 0.000 3.213 42 W HA 0.780 5.376 4.660 -0.553 -0.268 0.318 42 W C -1.921 174.402 176.519 -0.326 0.000 1.248 42 W CA -2.265 54.702 57.345 -0.629 0.000 1.187 42 W CB 2.446 31.002 29.460 -1.507 0.000 1.403 42 W HN 0.065 7.840 8.180 -0.676 0.000 0.556 43 K N 0.209 120.533 120.400 -0.126 0.000 2.292 43 K HA 0.499 4.596 4.320 -0.373 0.000 0.257 43 K C -2.199 174.437 176.600 0.059 0.000 0.940 43 K CA -3.494 52.697 56.287 -0.160 0.000 0.811 43 K CB 1.455 33.888 32.500 -0.111 0.000 1.120 43 K HN -0.227 8.068 8.250 -0.042 -0.071 0.428 44 P HA 0.532 5.370 4.420 0.317 -0.228 0.280 44 P C -0.883 176.469 177.300 0.086 0.000 1.244 44 P CA -0.941 62.276 63.100 0.194 0.000 0.784 44 P CB 0.545 32.366 31.700 0.202 0.000 0.913 45 K N 0.948 121.403 120.400 0.092 0.000 2.395 45 K HA 0.335 4.679 4.320 0.041 0.000 0.272 45 K C -2.127 174.511 176.600 0.064 0.000 0.984 45 K CA -1.221 55.099 56.287 0.055 0.000 0.816 45 K CB 2.192 34.713 32.500 0.036 0.000 1.504 45 K HN -0.119 8.202 8.250 0.118 0.000 0.375 46 M N -0.380 119.250 119.600 0.051 0.000 2.238 46 M HA 0.555 5.278 4.480 0.088 -0.190 0.278 46 M C -1.219 175.119 176.300 0.064 0.000 1.040 46 M CA -0.710 54.635 55.300 0.076 0.000 0.969 46 M CB 2.858 35.516 32.600 0.096 0.000 1.694 46 M HN 0.085 8.394 8.290 0.031 0.000 0.472 47 I N -1.034 119.588 120.570 0.087 0.000 2.440 47 I HA 0.384 4.575 4.170 0.035 0.000 0.294 47 I C -1.319 174.886 176.117 0.146 0.000 0.995 47 I CA -1.290 60.055 61.300 0.075 0.000 1.306 47 I CB 1.392 39.432 38.000 0.067 0.000 1.407 47 I HN -0.064 8.203 8.210 0.096 0.000 0.501 48 G N 2.799 111.659 108.800 0.100 0.000 2.588 48 G HA2 0.346 4.812 3.960 0.598 0.000 0.312 48 G HA3 0.346 4.315 3.960 0.015 0.000 0.312 48 G C -1.524 173.495 174.900 0.198 0.000 1.257 48 G CA -0.627 44.632 45.100 0.264 0.000 0.994 48 G HN 0.119 8.423 8.290 0.023 0.000 0.498 49 G N 3.485 112.413 108.800 0.214 0.000 3.244 49 G HA2 0.241 4.259 3.960 0.097 0.000 0.197 49 G HA3 0.241 4.252 3.960 0.085 0.000 0.197 49 G C -0.946 174.020 174.900 0.109 0.000 1.531 49 G CA -0.401 44.770 45.100 0.119 0.000 0.747 49 G HN -0.150 8.291 8.290 0.251 0.000 0.763 50 I N 2.120 122.728 120.570 0.063 0.000 2.395 50 I HA -0.022 4.174 4.170 0.043 0.000 0.289 50 I C 0.995 177.119 176.117 0.013 0.000 1.023 50 I CA 0.393 61.715 61.300 0.037 0.000 1.350 50 I CB 0.301 38.313 38.000 0.020 0.000 1.409 50 I HN 0.062 8.304 8.210 0.053 0.000 0.507 51 G N 7.424 116.220 108.800 -0.006 0.000 2.454 51 G HA2 -0.282 3.649 3.960 -0.048 0.000 0.225 51 G HA3 -0.282 3.648 3.960 -0.049 0.000 0.225 51 G C -0.436 174.383 174.900 -0.134 0.000 1.138 51 G CA -0.230 44.838 45.100 -0.052 0.000 0.667 51 G HN 0.638 8.933 8.290 0.008 0.000 0.512 52 G N -1.337 107.369 108.800 -0.157 0.000 2.356 52 G HA2 0.080 3.558 3.960 -0.804 0.000 0.281 52 G HA3 0.080 3.699 3.960 -0.569 0.000 0.281 52 G C -3.335 171.388 174.900 -0.296 0.000 1.246 52 G CA -0.014 44.768 45.100 -0.530 0.000 0.889 52 G HN -0.671 7.500 8.290 -0.051 0.089 0.486 53 F N -2.082 117.871 119.950 0.005 0.000 2.520 53 F HA 1.014 5.713 4.527 0.007 -0.168 0.322 53 F C -0.012 175.793 175.800 0.009 0.000 1.103 53 F CA -3.765 54.239 58.000 0.007 0.000 0.926 53 F CB 2.307 41.312 39.000 0.008 0.000 1.154 53 F HN -0.203 7.357 8.300 -1.233 0.000 0.453 54 I N -2.801 117.866 120.570 0.161 0.000 3.449 54 I HA 0.525 4.732 4.170 0.061 0.000 0.294 54 I C -2.009 174.166 176.117 0.097 0.000 1.163 54 I CA -2.339 59.014 61.300 0.087 0.000 1.010 54 I CB 2.751 40.782 38.000 0.052 0.000 1.307 54 I HN 0.651 8.969 8.210 0.180 0.000 0.518 55 K N -0.868 119.573 120.400 0.069 0.000 2.156 55 K HA 0.797 5.365 4.320 0.082 -0.199 0.250 55 K C -0.699 175.937 176.600 0.060 0.000 0.955 55 K CA -1.163 55.167 56.287 0.070 0.000 0.855 55 K CB 2.406 34.944 32.500 0.064 0.000 1.101 55 K HN -0.004 8.276 8.250 0.051 0.000 0.434 56 V N -2.718 117.238 119.914 0.071 0.000 3.076 56 V HA 0.493 4.755 4.120 0.046 -0.115 0.311 56 V C -2.183 173.966 176.094 0.091 0.000 1.346 56 V CA -3.576 58.764 62.300 0.066 0.000 1.056 56 V CB 3.903 35.767 31.823 0.068 0.000 1.093 56 V HN 0.446 8.686 8.190 0.084 0.000 0.468 57 R N -2.389 118.160 120.500 0.083 0.000 2.721 57 R HA 0.303 5.009 4.340 0.274 -0.201 0.272 57 R C -0.410 175.899 176.300 0.016 0.000 1.721 57 R CA -1.219 54.940 56.100 0.098 0.000 1.325 57 R CB 0.288 30.486 30.300 -0.170 0.000 1.271 57 R HN 0.134 8.449 8.270 0.085 0.006 0.556 58 Q N 5.118 124.946 119.800 0.047 0.000 2.436 58 Q HA -0.268 4.122 4.340 0.082 0.000 0.292 58 Q C -1.650 174.355 176.000 0.007 0.000 1.229 58 Q CA 0.417 56.245 55.803 0.042 0.000 1.008 58 Q CB -0.363 28.391 28.738 0.026 0.000 1.220 58 Q HN 0.276 8.590 8.270 0.074 0.000 0.432 59 Y N 9.459 129.843 120.300 0.139 0.000 2.650 59 Y HA 0.370 5.255 4.550 0.199 -0.215 0.343 59 Y C -0.623 175.329 175.900 0.088 0.000 1.078 59 Y CA -1.091 57.092 58.100 0.139 0.000 1.356 59 Y CB -0.104 38.415 38.460 0.098 0.000 1.204 59 Y HN -0.111 8.213 8.280 0.268 0.116 0.508 60 D N 4.605 125.118 120.400 0.188 0.000 2.351 60 D HA 0.025 4.733 4.640 0.113 0.000 0.251 60 D C -0.657 175.719 176.300 0.127 0.000 1.137 60 D CA 0.916 54.991 54.000 0.124 0.000 0.879 60 D CB 0.643 41.487 40.800 0.073 0.000 1.181 60 D HN -0.363 8.092 8.370 0.142 0.000 0.448 61 Q N -3.783 116.075 119.800 0.098 0.000 2.387 61 Q HA -0.314 4.062 4.340 0.060 0.000 0.287 61 Q C -1.628 174.419 176.000 0.078 0.000 1.367 61 Q CA 0.393 56.243 55.803 0.077 0.000 0.690 61 Q CB -1.648 27.133 28.738 0.071 0.000 1.090 61 Q HN 0.396 8.719 8.270 0.088 0.000 0.376 62 I N -0.576 120.035 120.570 0.069 0.000 2.389 62 I HA 0.229 4.417 4.170 0.030 0.000 0.288 62 I C -1.068 175.063 176.117 0.023 0.000 0.999 62 I CA -2.876 58.448 61.300 0.039 0.000 1.129 62 I CB 1.451 39.469 38.000 0.030 0.000 1.288 62 I HN 0.131 8.344 8.210 0.071 0.039 0.444 63 L N 8.686 129.916 121.223 0.012 0.000 2.536 63 L HA 0.118 4.470 4.340 0.019 0.000 0.282 63 L C -1.491 175.384 176.870 0.008 0.000 1.147 63 L CA 0.079 54.926 54.840 0.012 0.000 0.936 63 L CB -0.947 41.117 42.059 0.008 0.000 1.279 63 L HN 0.553 8.787 8.230 0.007 0.000 0.461 64 I N 7.792 128.371 120.570 0.015 0.000 2.312 64 I HA 0.313 4.669 4.170 0.004 -0.184 0.290 64 I C -1.730 174.401 176.117 0.023 0.000 1.008 64 I CA -2.086 59.221 61.300 0.013 0.000 1.226 64 I CB 1.603 39.611 38.000 0.014 0.000 1.371 64 I HN 0.177 8.304 8.210 0.021 0.096 0.468 65 E N 10.284 130.498 120.200 0.023 0.000 2.044 65 E HA 0.157 4.712 4.350 0.055 -0.171 0.282 65 E C -1.174 175.452 176.600 0.044 0.000 1.031 65 E CA -1.028 55.397 56.400 0.042 0.000 0.824 65 E CB 1.099 30.820 29.700 0.036 0.000 1.076 65 E HN -0.282 8.046 8.360 0.014 0.041 0.395 66 I N 7.564 128.165 120.570 0.052 0.000 2.304 66 I HA 0.068 4.246 4.170 0.014 0.000 0.291 66 I C -0.088 176.040 176.117 0.018 0.000 1.018 66 I CA 0.339 61.652 61.300 0.021 0.000 1.260 66 I CB 1.454 39.451 38.000 -0.005 0.000 1.390 66 I HN -0.055 8.197 8.210 0.069 0.000 0.475 67 C N 8.868 128.179 119.300 0.018 0.000 4.326 67 C HA -0.353 4.122 4.460 0.025 0.000 0.284 67 C C 0.023 175.114 174.990 0.170 0.000 1.419 67 C CA 0.762 59.796 59.018 0.028 0.000 1.920 67 C CB -2.192 25.488 27.740 -0.099 0.000 1.306 67 C HN 1.218 9.457 8.230 0.015 0.000 0.786 68 G N -2.508 106.396 108.800 0.174 0.000 2.176 68 G HA2 -0.364 3.887 3.960 0.093 0.000 0.232 68 G HA3 -0.364 3.697 3.960 0.169 0.000 0.232 68 G C -0.941 174.083 174.900 0.206 0.000 0.986 68 G CA -0.007 45.198 45.100 0.175 0.000 0.643 68 G HN 0.038 8.344 8.290 0.113 0.052 0.522 69 H N 2.211 121.283 119.070 0.004 0.000 2.556 69 H HA 0.118 4.676 4.556 0.004 0.000 0.310 69 H C -1.158 174.172 175.328 0.004 0.000 1.057 69 H CA -1.406 54.644 56.048 0.004 0.000 1.264 69 H CB 1.193 30.957 29.762 0.005 0.000 1.404 69 H HN -0.163 8.146 8.280 0.354 0.184 0.462 70 K N 6.187 126.631 120.400 0.075 0.000 2.524 70 K HA -0.336 4.011 4.320 0.044 0.000 0.279 70 K C -1.849 174.787 176.600 0.060 0.000 0.993 70 K CA 1.307 57.623 56.287 0.049 0.000 1.030 70 K CB 0.362 32.873 32.500 0.019 0.000 0.891 70 K HN 0.499 8.761 8.250 0.019 0.000 0.488 71 A N 4.958 127.806 122.820 0.047 0.000 2.579 71 A HA 0.260 4.605 4.320 0.042 0.000 0.288 71 A C -2.137 175.467 177.584 0.033 0.000 1.079 71 A CA -0.372 51.690 52.037 0.043 0.000 0.889 71 A CB 1.634 20.662 19.000 0.046 0.000 1.439 71 A HN -0.255 7.918 8.150 0.039 0.000 0.399 72 I N 2.889 123.478 120.570 0.031 0.000 2.823 72 I HA 0.606 4.956 4.170 0.030 -0.162 0.290 72 I C 0.607 176.745 176.117 0.036 0.000 1.091 72 I CA -0.372 60.947 61.300 0.032 0.000 1.365 72 I CB 1.400 39.419 38.000 0.031 0.000 1.427 72 I HN 0.214 8.443 8.210 0.030 0.000 0.583 73 G N 2.240 111.066 108.800 0.043 0.000 2.441 73 G HA2 0.193 4.180 3.960 0.044 0.000 0.294 73 G HA3 0.193 4.179 3.960 0.042 0.000 0.294 73 G C -2.108 172.832 174.900 0.066 0.000 1.393 73 G CA 0.027 45.156 45.100 0.048 0.000 0.796 73 G HN 0.115 8.414 8.290 0.046 0.019 0.494 74 T N 3.565 118.160 114.554 0.069 0.000 2.739 74 T HA 0.401 5.011 4.350 0.122 -0.186 0.298 74 T C -0.543 174.220 174.700 0.104 0.000 0.929 74 T CA 0.034 62.191 62.100 0.095 0.000 1.014 74 T CB -0.424 68.489 68.868 0.075 0.000 0.914 74 T HN 0.296 8.570 8.240 0.056 0.000 0.509 75 V N 8.166 128.168 119.914 0.146 0.000 2.348 75 V HA 0.483 4.914 4.120 0.092 -0.255 0.270 75 V C -0.073 176.135 176.094 0.190 0.000 1.037 75 V CA -2.537 59.843 62.300 0.133 0.000 0.872 75 V CB -0.591 31.290 31.823 0.097 0.000 1.002 75 V HN 0.368 8.670 8.190 0.188 0.000 0.464 76 L N 9.964 131.265 121.223 0.129 0.000 2.433 76 L HA -0.015 4.478 4.340 0.142 -0.068 0.284 76 L C -0.919 176.022 176.870 0.118 0.000 1.120 76 L CA -0.091 54.823 54.840 0.123 0.000 0.879 76 L CB -0.681 41.426 42.059 0.080 0.000 1.232 76 L HN 0.251 8.435 8.230 0.096 0.102 0.454 77 V N 5.418 125.430 119.914 0.163 0.000 2.461 77 V HA 0.620 5.011 4.120 0.064 -0.233 0.275 77 V C 0.543 176.662 176.094 0.040 0.000 1.047 77 V CA -0.745 61.612 62.300 0.095 0.000 0.955 77 V CB -0.079 31.815 31.823 0.118 0.000 0.988 77 V HN -0.567 7.771 8.190 0.245 0.000 0.471 78 G N 6.258 115.071 108.800 0.022 0.000 2.782 78 G HA2 0.455 4.390 3.960 -0.001 0.000 0.304 78 G HA3 0.455 4.629 3.960 0.027 -0.198 0.304 78 G C -2.687 172.215 174.900 0.003 0.000 1.315 78 G CA -0.017 45.091 45.100 0.013 0.000 0.791 78 G HN -0.041 8.262 8.290 0.022 0.000 0.519 79 P HA 0.136 4.552 4.420 -0.007 0.000 0.235 79 P C -1.389 175.913 177.300 0.003 0.000 1.725 79 P CA -1.093 62.007 63.100 -0.000 0.000 0.894 79 P CB -1.267 30.434 31.700 0.000 0.000 1.704 80 T N 2.728 117.286 114.554 0.007 0.000 2.897 80 T HA 0.206 4.562 4.350 0.009 0.000 0.294 80 T C -1.037 173.664 174.700 0.002 0.000 1.004 80 T CA -3.208 58.897 62.100 0.008 0.000 1.106 80 T CB 1.334 70.212 68.868 0.015 0.000 0.949 80 T HN -0.516 7.617 8.240 0.008 0.112 0.520 81 P HA 0.209 4.627 4.420 -0.005 0.000 0.253 81 P C -1.640 175.659 177.300 -0.001 0.000 1.281 81 P CA 0.033 63.131 63.100 -0.003 0.000 0.792 81 P CB -0.040 31.657 31.700 -0.004 0.000 1.193 82 V N -2.288 117.627 119.914 0.001 0.000 3.258 82 V HA 0.101 4.221 4.120 -0.001 0.000 0.298 82 V C -2.273 173.823 176.094 0.004 0.000 1.489 82 V CA -2.561 59.740 62.300 0.001 0.000 1.062 82 V CB 3.945 35.770 31.823 0.002 0.000 1.116 82 V HN -0.933 7.150 8.190 0.003 0.110 0.464 83 N N 0.431 119.133 118.700 0.003 0.000 2.417 83 N HA 0.326 5.185 4.740 0.008 -0.114 0.300 83 N C -1.031 174.483 175.510 0.008 0.000 1.102 83 N CA -0.733 52.320 53.050 0.005 0.000 0.886 83 N CB 2.074 40.562 38.487 0.002 0.000 1.203 83 N HN 0.282 8.663 8.380 0.002 0.000 0.496 84 I N 0.939 121.516 120.570 0.012 0.000 2.517 84 I HA 0.183 4.524 4.170 0.008 -0.166 0.280 84 I C -1.386 174.739 176.117 0.014 0.000 1.061 84 I CA -1.800 59.507 61.300 0.012 0.000 1.091 84 I CB 0.769 38.778 38.000 0.016 0.000 1.205 84 I HN 0.780 8.999 8.210 0.015 0.000 0.459 85 I N 8.003 128.579 120.570 0.010 0.000 2.349 85 I HA 0.115 4.294 4.170 0.015 0.000 0.302 85 I C 0.548 176.672 176.117 0.012 0.000 1.180 85 I CA -1.863 59.444 61.300 0.011 0.000 1.405 85 I CB -2.244 35.759 38.000 0.005 0.000 1.474 85 I HN -0.246 7.967 8.210 0.006 0.000 0.632 86 G N 5.050 113.860 108.800 0.016 0.000 2.494 86 G HA2 0.223 4.450 3.960 0.013 0.000 0.270 86 G HA3 0.223 4.353 3.960 0.019 -0.159 0.270 86 G C 0.149 175.059 174.900 0.017 0.000 1.423 86 G CA -0.655 44.454 45.100 0.016 0.000 1.055 86 G HN -0.230 7.998 8.290 0.020 0.074 0.536 87 R N -0.156 120.354 120.500 0.017 0.000 2.091 87 R HA -0.399 3.951 4.340 0.017 0.000 0.238 87 R C 2.247 178.558 176.300 0.019 0.000 1.136 87 R CA 4.175 60.286 56.100 0.018 0.000 0.959 87 R CB -0.028 30.282 30.300 0.017 0.000 0.856 87 R HN -0.265 7.955 8.270 0.017 0.060 0.437 88 N N -1.488 117.225 118.700 0.022 0.000 2.417 88 N HA -0.270 4.484 4.740 0.023 0.000 0.187 88 N C 0.350 175.875 175.510 0.025 0.000 1.027 88 N CA 2.752 55.817 53.050 0.025 0.000 0.891 88 N CB -0.712 37.793 38.487 0.030 0.000 0.956 88 N HN -0.189 8.096 8.380 0.022 0.109 0.442 89 L N -3.470 117.767 121.223 0.022 0.000 2.642 89 L HA 0.231 4.585 4.340 0.024 0.000 0.233 89 L C 0.626 177.505 176.870 0.015 0.000 1.077 89 L CA 0.299 55.152 54.840 0.021 0.000 0.879 89 L CB 1.156 43.227 42.059 0.020 0.000 1.151 89 L HN -0.468 7.597 8.230 0.021 0.177 0.495 90 L N -0.890 120.342 121.223 0.014 0.000 2.551 90 L HA -0.246 4.098 4.340 0.005 0.000 0.228 90 L C 1.228 178.105 176.870 0.012 0.000 1.153 90 L CA 3.256 58.102 54.840 0.010 0.000 0.851 90 L CB -0.591 41.475 42.059 0.012 0.000 0.959 90 L HN 0.079 8.210 8.230 0.015 0.108 0.451 91 T N -5.542 109.021 114.554 0.015 0.000 3.014 91 T HA 0.022 4.379 4.350 0.012 0.000 0.250 91 T C 1.070 175.780 174.700 0.017 0.000 1.060 91 T CA 1.299 63.408 62.100 0.015 0.000 1.040 91 T CB 0.010 68.888 68.868 0.015 0.000 0.971 91 T HN -0.273 7.898 8.240 0.016 0.079 0.497 92 Q N 0.867 120.680 119.800 0.020 0.000 2.123 92 Q HA -0.031 4.324 4.340 0.025 0.000 0.196 92 Q C 1.765 177.784 176.000 0.031 0.000 0.958 92 Q CA 1.962 57.780 55.803 0.026 0.000 0.841 92 Q CB 0.675 29.431 28.738 0.028 0.000 0.915 92 Q HN -0.485 7.665 8.270 0.020 0.132 0.455 93 I N -7.681 112.905 120.570 0.027 0.000 3.564 93 I HA 0.113 4.317 4.170 0.057 0.000 0.294 93 I C 0.029 176.160 176.117 0.023 0.000 1.289 93 I CA -0.029 61.290 61.300 0.031 0.000 1.325 93 I CB 0.230 38.232 38.000 0.003 0.000 1.039 93 I HN -0.769 7.453 8.210 0.020 0.000 0.474 94 G N 0.155 108.966 108.800 0.017 0.000 2.353 94 G HA2 -0.376 3.590 3.960 0.010 0.000 0.294 94 G HA3 -0.376 3.593 3.960 0.016 0.000 0.294 94 G C -0.452 174.449 174.900 0.002 0.000 1.077 94 G CA 0.018 45.124 45.100 0.011 0.000 1.098 94 G HN -0.238 7.961 8.290 0.017 0.101 0.511 95 A N 0.651 123.471 122.820 -0.000 0.000 2.304 95 A HA 0.161 4.474 4.320 -0.012 0.000 0.271 95 A C -0.743 176.837 177.584 -0.007 0.000 1.091 95 A CA 0.182 52.216 52.037 -0.006 0.000 0.812 95 A CB 1.246 20.245 19.000 -0.002 0.000 1.056 95 A HN -0.234 7.918 8.150 0.003 0.000 0.489 96 T N -2.200 112.347 114.554 -0.013 0.000 2.928 96 T HA -0.015 4.320 4.350 -0.026 0.000 0.296 96 T C -0.976 173.706 174.700 -0.030 0.000 1.000 96 T CA -0.400 61.682 62.100 -0.030 0.000 0.989 96 T CB 1.612 70.450 68.868 -0.049 0.000 1.005 96 T HN -0.278 7.955 8.240 -0.012 0.000 0.442 97 L N 5.996 127.205 121.223 -0.023 0.000 2.352 97 L HA 0.170 4.576 4.340 0.111 0.000 0.272 97 L C -1.283 175.364 176.870 -0.372 0.000 1.109 97 L CA -0.343 54.533 54.840 0.059 0.000 0.952 97 L CB -0.008 42.239 42.059 0.313 0.000 1.314 97 L HN 0.293 8.508 8.230 -0.025 0.000 0.427 98 N N 4.120 122.611 118.700 -0.347 0.000 2.421 98 N HA 0.335 4.514 4.740 -0.935 0.000 0.285 98 N C -1.067 174.160 175.510 -0.472 0.000 1.027 98 N CA -0.324 52.363 53.050 -0.605 0.000 0.918 98 N CB 1.349 39.677 38.487 -0.265 0.000 1.152 98 N HN -0.541 7.764 8.380 -0.125 0.000 0.485 99 F N 0.000 119.933 119.950 -0.029 0.000 2.286 99 F HA 0.000 4.503 4.527 -0.041 0.000 0.279 99 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 99 F CB 0.000 38.974 39.000 -0.044 0.000 1.145 99 F HN 0.000 7.608 8.300 -1.153 0.000 0.574