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 1ug1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGASL LARYPPEKLF QAERNFNAAQ DLDVSLLEGD LVGVIKKKDP DATA SEQUENCE MGSQNRWLID NGVTKGFVYS SFLKPYNPRR SHSDASSGPS SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 0.709 116.408 115.700 -0.003 0.000 3.416 2 S HA -0.183 4.286 4.470 -0.003 0.000 0.534 2 S C 0.970 175.567 174.600 -0.005 0.000 0.664 2 S CA 0.214 58.412 58.200 -0.003 0.000 1.377 2 S CB 1.138 64.337 63.200 -0.003 0.000 1.037 2 S HN 0.063 8.371 8.310 -0.002 0.000 0.845 3 S N 5.333 121.029 115.700 -0.007 0.000 2.345 3 S HA -0.201 4.262 4.470 -0.012 0.000 0.219 3 S C 1.688 176.280 174.600 -0.014 0.000 1.031 3 S CA 2.214 60.407 58.200 -0.011 0.000 0.984 3 S CB 0.135 63.329 63.200 -0.011 0.000 0.874 3 S HN 0.214 8.521 8.310 -0.005 0.000 0.451 4 G N 1.371 110.164 108.800 -0.011 0.000 2.628 4 G HA2 -0.353 3.597 3.960 -0.018 0.000 0.217 4 G HA3 -0.353 3.603 3.960 -0.008 0.000 0.217 4 G C 1.342 176.234 174.900 -0.014 0.000 1.240 4 G CA 1.761 46.854 45.100 -0.013 0.000 0.792 4 G HN 0.397 8.682 8.290 -0.008 0.000 0.593 5 S N 1.819 117.515 115.700 -0.008 0.000 2.389 5 S HA -0.506 3.962 4.470 -0.004 0.000 0.229 5 S C 2.278 176.873 174.600 -0.007 0.000 1.048 5 S CA 3.654 61.850 58.200 -0.005 0.000 1.117 5 S CB -0.173 63.025 63.200 -0.003 0.000 1.020 5 S HN -0.037 8.270 8.310 -0.005 0.000 0.430 6 S N 1.771 117.467 115.700 -0.006 0.000 2.380 6 S HA -0.401 4.072 4.470 0.005 0.000 0.229 6 S C 2.318 176.913 174.600 -0.009 0.000 1.050 6 S CA 3.372 61.571 58.200 -0.002 0.000 1.100 6 S CB -0.486 62.712 63.200 -0.002 0.000 0.984 6 S HN -0.714 7.592 8.310 -0.006 0.000 0.434 7 G N -1.510 107.272 108.800 -0.029 0.000 2.503 7 G HA2 -0.301 3.615 3.960 -0.073 0.000 0.221 7 G HA3 -0.301 3.616 3.960 -0.071 0.000 0.221 7 G C 0.392 175.251 174.900 -0.069 0.000 1.131 7 G CA 2.129 47.192 45.100 -0.062 0.000 0.756 7 G HN 0.258 8.532 8.290 -0.028 0.000 0.572 8 A N 0.384 123.180 122.820 -0.040 0.000 1.970 8 A HA -0.172 4.121 4.320 -0.045 0.000 0.216 8 A C 1.113 178.691 177.584 -0.009 0.000 1.170 8 A CA 1.994 54.015 52.037 -0.027 0.000 0.645 8 A CB 0.001 18.996 19.000 -0.010 0.000 0.816 8 A HN -0.251 7.766 8.150 -0.028 0.115 0.447 9 S N -0.222 115.477 115.700 -0.001 0.000 2.414 9 S HA -0.230 4.245 4.470 0.008 0.000 0.227 9 S C 2.096 176.717 174.600 0.035 0.000 1.022 9 S CA 2.781 60.987 58.200 0.011 0.000 0.958 9 S CB 0.241 63.446 63.200 0.007 0.000 0.797 9 S HN 0.063 8.121 8.310 -0.004 0.250 0.493 10 L N 1.017 122.272 121.223 0.053 0.000 2.137 10 L HA -0.394 4.117 4.340 0.284 0.000 0.213 10 L C 1.650 178.601 176.870 0.134 0.000 1.085 10 L CA 3.349 58.277 54.840 0.146 0.000 0.760 10 L CB -0.614 41.477 42.059 0.054 0.000 0.893 10 L HN 0.996 9.039 8.230 0.022 0.200 0.434 11 L N -3.366 117.884 121.223 0.045 0.000 2.046 11 L HA -0.365 4.012 4.340 0.061 0.000 0.208 11 L C 1.257 178.164 176.870 0.062 0.000 1.077 11 L CA 3.143 58.013 54.840 0.051 0.000 0.747 11 L CB -0.457 41.626 42.059 0.039 0.000 0.896 11 L HN -0.824 7.395 8.230 0.009 0.017 0.432 12 A N -3.929 118.913 122.820 0.037 0.000 1.903 12 A HA -0.151 4.179 4.320 0.017 0.000 0.213 12 A C 1.782 179.352 177.584 -0.022 0.000 1.185 12 A CA 1.821 53.865 52.037 0.011 0.000 0.628 12 A CB -0.148 18.853 19.000 0.001 0.000 0.830 12 A HN -0.068 7.987 8.150 0.031 0.114 0.446 13 R N -2.344 118.136 120.500 -0.034 0.000 2.080 13 R HA -0.216 4.008 4.340 -0.194 0.000 0.236 13 R C 0.286 176.386 176.300 -0.333 0.000 1.137 13 R CA 2.347 58.335 56.100 -0.187 0.000 0.943 13 R CB 0.770 30.971 30.300 -0.164 0.000 0.846 13 R HN 0.437 8.578 8.270 0.010 0.135 0.431 14 Y N -3.434 116.859 120.300 -0.012 0.000 2.528 14 Y HA 0.296 4.844 4.550 -0.004 0.000 0.335 14 Y C -2.304 173.602 175.900 0.010 0.000 1.093 14 Y CA -2.809 55.291 58.100 -0.002 0.000 1.134 14 Y CB 0.570 39.031 38.460 0.003 0.000 1.253 14 Y HN -0.022 8.268 8.280 0.240 0.133 0.478 15 P HA 0.365 4.837 4.420 0.087 0.000 0.277 15 P C -1.447 175.924 177.300 0.118 0.000 1.271 15 P CA -1.954 61.214 63.100 0.113 0.000 0.795 15 P CB -0.451 31.301 31.700 0.086 0.000 1.101 16 P HA -0.109 4.368 4.420 0.096 0.000 0.220 16 P C 0.946 178.268 177.300 0.037 0.000 1.152 16 P CA 2.129 65.273 63.100 0.073 0.000 0.812 16 P CB -0.074 31.662 31.700 0.059 0.000 0.792 17 E N -4.167 116.064 120.200 0.052 0.000 2.516 17 E HA -0.188 4.172 4.350 0.016 0.000 0.199 17 E C -0.368 176.315 176.600 0.138 0.000 1.069 17 E CA 1.642 58.076 56.400 0.058 0.000 0.876 17 E CB -1.351 28.386 29.700 0.061 0.000 0.843 17 E HN 0.597 8.993 8.360 0.061 0.000 0.530 18 K N -3.376 117.120 120.400 0.160 0.000 2.564 18 K HA 0.235 4.855 4.320 0.500 0.000 0.201 18 K C -1.561 175.212 176.600 0.289 0.000 1.086 18 K CA -1.496 54.964 56.287 0.289 0.000 1.062 18 K CB 0.950 33.568 32.500 0.197 0.000 0.849 18 K HN -0.700 7.425 8.250 0.122 0.198 0.529 19 L N 1.956 123.243 121.223 0.106 0.000 2.261 19 L HA 0.093 4.469 4.340 0.060 0.000 0.289 19 L C -1.702 175.109 176.870 -0.098 0.000 1.059 19 L CA -0.393 54.473 54.840 0.042 0.000 0.816 19 L CB 0.736 42.831 42.059 0.061 0.000 1.191 19 L HN -0.620 7.448 8.230 0.018 0.173 0.431 20 F N 3.850 123.792 119.950 -0.013 0.000 2.551 20 F HA 0.773 5.592 4.527 0.116 -0.222 0.316 20 F C -1.568 174.210 175.800 -0.037 0.000 1.089 20 F CA -1.342 56.677 58.000 0.032 0.000 0.915 20 F CB 4.552 43.577 39.000 0.041 0.000 1.186 20 F HN 0.940 9.370 8.300 0.218 0.000 0.456 21 Q N 1.008 120.909 119.800 0.170 0.000 2.204 21 Q HA 0.361 4.696 4.340 -0.009 0.000 0.254 21 Q C -1.686 174.386 176.000 0.120 0.000 0.981 21 Q CA -2.158 53.692 55.803 0.078 0.000 0.897 21 Q CB 4.411 33.203 28.738 0.090 0.000 1.273 21 Q HN 0.604 9.004 8.270 0.217 0.000 0.464 22 A N 1.360 124.227 122.820 0.077 0.000 2.354 22 A HA 0.078 4.477 4.320 0.132 0.000 0.281 22 A C -0.308 177.358 177.584 0.137 0.000 1.174 22 A CA -0.355 51.747 52.037 0.108 0.000 0.828 22 A CB 0.250 19.294 19.000 0.073 0.000 1.099 22 A HN 0.020 8.193 8.150 0.038 0.000 0.516 23 E N 4.470 124.776 120.200 0.178 0.000 2.047 23 E HA -0.211 4.213 4.350 0.123 0.000 0.191 23 E C 0.520 177.211 176.600 0.152 0.000 0.987 23 E CA 2.589 59.080 56.400 0.152 0.000 0.799 23 E CB 0.817 30.599 29.700 0.138 0.000 0.752 23 E HN 0.667 9.041 8.360 0.215 0.115 0.449 24 R N -5.981 114.653 120.500 0.223 0.000 2.831 24 R HA 0.324 4.749 4.340 0.141 0.000 0.266 24 R C -1.412 175.022 176.300 0.224 0.000 1.051 24 R CA -2.551 53.671 56.100 0.203 0.000 0.943 24 R CB 2.269 32.694 30.300 0.208 0.000 1.228 24 R HN -0.866 7.594 8.270 0.316 0.000 0.467 25 N N 0.215 119.009 118.700 0.157 0.000 2.423 25 N HA -0.232 4.579 4.740 0.118 0.000 0.275 25 N C -1.205 174.376 175.510 0.119 0.000 1.283 25 N CA 1.153 54.276 53.050 0.122 0.000 0.932 25 N CB 0.296 38.827 38.487 0.073 0.000 1.185 25 N HN 0.172 8.628 8.380 0.127 0.000 0.483 26 F N 5.624 125.534 119.950 -0.067 0.000 2.410 26 F HA 0.011 4.313 4.527 -0.374 0.000 0.348 26 F C -1.847 173.832 175.800 -0.202 0.000 1.106 26 F CA -0.127 57.715 58.000 -0.263 0.000 1.163 26 F CB 1.888 40.684 39.000 -0.340 0.000 1.129 26 F HN -0.327 8.112 8.300 0.232 0.000 0.516 27 N N 5.812 124.143 118.700 -0.616 0.000 2.417 27 N HA 0.111 4.793 4.740 -0.097 0.000 0.274 27 N C -1.044 174.204 175.510 -0.437 0.000 0.987 27 N CA -1.282 51.570 53.050 -0.331 0.000 0.912 27 N CB 1.867 40.208 38.487 -0.243 0.000 1.177 27 N HN 0.265 8.020 8.380 -1.042 0.000 0.490 28 A N 4.691 127.481 122.820 -0.051 0.000 2.580 28 A HA -0.228 4.265 4.320 0.288 0.000 0.244 28 A C -1.306 176.239 177.584 -0.064 0.000 1.045 28 A CA 1.329 53.402 52.037 0.060 0.000 0.761 28 A CB 0.111 19.164 19.000 0.088 0.000 0.962 28 A HN 0.561 8.737 8.150 0.043 0.000 0.512 29 A N 4.524 127.310 122.820 -0.055 0.000 1.963 29 A HA -0.071 4.208 4.320 -0.068 0.000 0.207 29 A C -0.790 176.793 177.584 -0.002 0.000 1.243 29 A CA 1.197 53.202 52.037 -0.052 0.000 0.728 29 A CB 1.057 20.023 19.000 -0.058 0.000 0.895 29 A HN 0.331 8.745 8.150 0.015 -0.254 0.467 30 Q N -2.521 117.292 119.800 0.022 0.000 2.576 30 Q HA 0.250 4.595 4.340 0.007 0.000 0.249 30 Q C -0.628 175.386 176.000 0.022 0.000 1.041 30 Q CA -1.597 54.215 55.803 0.015 0.000 0.928 30 Q CB 1.600 30.340 28.738 0.004 0.000 1.302 30 Q HN -0.567 7.921 8.270 0.045 -0.191 0.504 31 D N -1.262 119.143 120.400 0.009 0.000 2.277 31 D HA -0.084 4.568 4.640 0.020 0.000 0.208 31 D C 0.532 176.852 176.300 0.034 0.000 0.962 31 D CA 1.633 55.642 54.000 0.015 0.000 0.865 31 D CB -0.175 40.627 40.800 0.003 0.000 0.939 31 D HN 0.432 8.799 8.370 -0.005 0.000 0.510 32 L N -3.816 117.422 121.223 0.025 0.000 2.492 32 L HA -0.034 4.380 4.340 0.125 0.000 0.223 32 L C -0.545 176.438 176.870 0.187 0.000 1.132 32 L CA 0.384 55.278 54.840 0.091 0.000 0.850 32 L CB -0.006 41.978 42.059 -0.125 0.000 0.966 32 L HN -0.198 8.002 8.230 -0.008 0.025 0.454 33 D N -2.533 117.936 120.400 0.114 0.000 2.348 33 D HA 0.059 4.964 4.640 0.098 -0.206 0.249 33 D C -0.592 175.761 176.300 0.089 0.000 1.110 33 D CA 0.174 54.251 54.000 0.128 0.000 0.967 33 D CB 1.511 42.443 40.800 0.221 0.000 1.139 33 D HN -0.985 7.255 8.370 0.078 0.176 0.466 34 V N -4.692 115.255 119.914 0.055 0.000 2.851 34 V HA 0.332 4.484 4.120 0.053 0.000 0.307 34 V C -1.073 175.058 176.094 0.061 0.000 1.129 34 V CA -2.263 60.051 62.300 0.024 0.000 0.932 34 V CB 3.642 35.440 31.823 -0.041 0.000 1.024 34 V HN -0.312 7.870 8.190 -0.014 0.000 0.426 35 S N 4.392 120.144 115.700 0.087 0.000 2.549 35 S HA -0.023 4.732 4.470 0.238 -0.142 0.286 35 S C -1.188 173.442 174.600 0.050 0.000 1.314 35 S CA 0.699 58.968 58.200 0.115 0.000 1.062 35 S CB 0.595 63.830 63.200 0.058 0.000 0.865 35 S HN 0.100 8.445 8.310 0.058 0.000 0.498 36 L N 3.305 124.577 121.223 0.082 0.000 2.250 36 L HA 0.254 4.584 4.340 -0.017 0.000 0.252 36 L C -1.655 175.243 176.870 0.046 0.000 1.054 36 L CA -1.669 53.179 54.840 0.012 0.000 0.856 36 L CB 3.596 45.606 42.059 -0.081 0.000 1.443 36 L HN -0.053 8.284 8.230 0.179 0.000 0.427 37 L N -0.883 120.355 121.223 0.025 0.000 2.385 37 L HA 0.353 4.724 4.340 0.051 0.000 0.273 37 L C 0.622 177.520 176.870 0.046 0.000 0.990 37 L CA -1.356 53.506 54.840 0.036 0.000 0.821 37 L CB 2.532 44.602 42.059 0.019 0.000 1.279 37 L HN 0.136 8.366 8.230 -0.000 0.000 0.412 38 E N 3.936 124.177 120.200 0.067 0.000 2.273 38 E HA -0.339 4.160 4.350 0.101 -0.088 0.198 38 E C 0.034 176.666 176.600 0.054 0.000 1.002 38 E CA 2.342 58.789 56.400 0.079 0.000 0.828 38 E CB -0.651 29.100 29.700 0.085 0.000 0.747 38 E HN 0.642 9.044 8.360 0.069 0.000 0.491 39 G N -3.663 105.157 108.800 0.034 0.000 2.887 39 G HA2 -0.035 3.940 3.960 0.026 0.000 0.211 39 G HA3 -0.035 3.935 3.960 0.017 0.000 0.211 39 G C -0.668 174.228 174.900 -0.006 0.000 1.152 39 G CA -0.687 44.424 45.100 0.019 0.000 0.769 39 G HN -0.345 7.920 8.290 0.032 0.045 0.541 40 D N 1.729 122.124 120.400 -0.009 0.000 2.304 40 D HA 0.063 4.678 4.640 -0.043 0.000 0.247 40 D C -1.384 174.880 176.300 -0.059 0.000 1.089 40 D CA 0.842 54.820 54.000 -0.036 0.000 0.910 40 D CB 1.571 42.351 40.800 -0.033 0.000 1.199 40 D HN 0.078 8.239 8.370 0.006 0.212 0.426 41 L N 0.840 122.003 121.223 -0.100 0.000 2.330 41 L HA 0.203 4.475 4.340 -0.114 0.000 0.271 41 L C -1.743 175.046 176.870 -0.135 0.000 1.013 41 L CA -0.891 53.862 54.840 -0.144 0.000 0.816 41 L CB 3.104 45.002 42.059 -0.268 0.000 1.287 41 L HN 0.001 8.172 8.230 -0.098 0.000 0.435 42 V N -2.778 117.054 119.914 -0.137 0.000 3.130 42 V HA 0.727 4.825 4.120 -0.211 -0.105 0.310 42 V C -2.374 173.570 176.094 -0.250 0.000 1.158 42 V CA -3.308 58.876 62.300 -0.194 0.000 1.029 42 V CB 3.643 35.355 31.823 -0.184 0.000 1.057 42 V HN 0.988 9.010 8.190 -0.101 0.107 0.436 43 G N -0.149 108.309 108.800 -0.571 0.000 2.660 43 G HA2 0.501 4.465 3.960 -0.306 0.000 0.305 43 G HA3 0.501 3.487 3.960 -1.624 0.000 0.305 43 G C -0.836 173.641 174.900 -0.706 0.000 1.329 43 G CA -1.406 43.204 45.100 -0.817 0.000 1.000 43 G HN -0.407 7.469 8.290 -0.690 0.000 0.514 44 V N 6.737 126.513 119.914 -0.229 0.000 2.780 44 V HA -0.608 3.374 4.120 -0.229 0.000 0.301 44 V C -0.500 175.488 176.094 -0.177 0.000 1.168 44 V CA 2.881 65.063 62.300 -0.197 0.000 1.305 44 V CB 0.329 32.058 31.823 -0.157 0.000 0.858 44 V HN 0.026 8.232 8.190 0.026 0.000 0.502 45 I N 6.697 127.160 120.570 -0.179 0.000 3.132 45 I HA 0.040 4.238 4.170 0.047 0.000 0.255 45 I C -0.387 175.651 176.117 -0.132 0.000 1.118 45 I CA 1.429 62.682 61.300 -0.080 0.000 1.463 45 I CB 1.280 39.236 38.000 -0.074 0.000 1.356 45 I HN 0.971 8.947 8.210 -0.219 0.103 0.463 46 K N -0.706 119.570 120.400 -0.206 0.000 2.427 46 K HA 0.232 4.417 4.320 -0.225 0.000 0.252 46 K C -1.693 174.664 176.600 -0.404 0.000 0.931 46 K CA -1.558 54.591 56.287 -0.230 0.000 0.793 46 K CB 2.579 35.004 32.500 -0.125 0.000 1.211 46 K HN -0.436 7.678 8.250 -0.227 0.000 0.426 47 K N 2.530 122.563 120.400 -0.611 0.000 2.827 47 K HA 0.041 2.983 4.320 -2.297 0.000 0.222 47 K C -1.211 175.116 176.600 -0.456 0.000 1.114 47 K CA 0.389 55.897 56.287 -1.300 0.000 1.206 47 K CB -0.281 31.343 32.500 -1.460 0.000 1.035 47 K HN 0.475 8.454 8.250 -0.451 0.000 0.464 48 K N -2.892 117.464 120.400 -0.074 0.000 2.373 48 K HA 0.112 4.581 4.320 0.249 0.000 0.274 48 K C -2.286 174.470 176.600 0.260 0.000 1.024 48 K CA -1.398 54.976 56.287 0.145 0.000 0.867 48 K CB 3.794 36.331 32.500 0.062 0.000 1.524 48 K HN -0.641 7.465 8.250 -0.086 0.093 0.406 49 D N -3.528 117.010 120.400 0.230 0.000 2.648 49 D HA 0.149 5.029 4.640 0.400 0.000 0.244 49 D C -1.994 174.374 176.300 0.112 0.000 1.244 49 D CA -1.558 52.595 54.000 0.254 0.000 0.772 49 D CB -0.047 40.890 40.800 0.227 0.000 1.379 49 D HN -0.164 8.306 8.370 0.168 0.000 0.428 50 P HA 0.186 4.626 4.420 0.034 0.000 0.231 50 P C -1.439 175.855 177.300 -0.011 0.000 1.756 50 P CA 0.354 63.462 63.100 0.014 0.000 0.990 50 P CB -1.051 30.646 31.700 -0.005 0.000 1.973 51 M N -2.484 117.124 119.600 0.015 0.000 1.593 51 M HA 0.045 4.526 4.480 0.003 0.000 0.222 51 M C -0.745 175.575 176.300 0.033 0.000 1.003 51 M CA 0.730 56.037 55.300 0.011 0.000 0.905 51 M CB 2.435 35.032 32.600 -0.003 0.000 1.788 51 M HN 0.415 8.664 8.290 0.041 0.066 0.664 52 G N 0.784 109.617 108.800 0.056 0.000 2.978 52 G HA2 -0.176 3.827 3.960 0.073 0.000 0.193 52 G HA3 -0.176 3.813 3.960 0.050 0.000 0.193 52 G C -1.315 173.633 174.900 0.081 0.000 1.038 52 G CA -0.065 45.074 45.100 0.065 0.000 1.103 52 G HN -0.628 7.886 8.290 0.071 -0.182 0.574 53 S N -0.574 115.197 115.700 0.119 0.000 2.605 53 S HA 0.264 4.799 4.470 0.108 0.000 0.279 53 S C -0.327 174.401 174.600 0.214 0.000 1.166 53 S CA -0.007 58.275 58.200 0.136 0.000 0.975 53 S CB 2.705 65.980 63.200 0.124 0.000 1.111 53 S HN -0.207 8.474 8.310 0.140 -0.287 0.465 54 Q N 2.406 122.334 119.800 0.214 0.000 2.425 54 Q HA -0.076 4.612 4.340 0.580 0.000 0.204 54 Q C -0.078 175.974 176.000 0.086 0.000 0.933 54 Q CA 1.182 57.209 55.803 0.372 0.000 0.939 54 Q CB 0.135 29.093 28.738 0.367 0.000 1.044 54 Q HN 0.422 8.785 8.270 0.154 0.000 0.513 55 N N -1.129 117.588 118.700 0.029 0.000 2.142 55 N HA -0.255 4.360 4.740 -0.208 0.000 0.186 55 N C -0.221 175.304 175.510 0.024 0.000 1.023 55 N CA 3.134 56.148 53.050 -0.061 0.000 0.852 55 N CB 0.206 38.694 38.487 0.002 0.000 0.998 55 N HN -0.009 8.374 8.380 0.090 0.050 0.424 56 R N -1.095 119.536 120.500 0.218 0.000 2.294 56 R HA 0.030 4.630 4.340 0.204 -0.137 0.319 56 R C -1.426 175.109 176.300 0.391 0.000 0.984 56 R CA -0.152 56.108 56.100 0.267 0.000 0.861 56 R CB 0.944 31.427 30.300 0.304 0.000 1.104 56 R HN -0.790 7.627 8.270 0.244 0.000 0.451 57 W N 4.024 125.355 121.300 0.052 0.000 2.736 57 W HA 0.237 4.936 4.660 -0.004 -0.041 0.355 57 W C -1.680 174.677 176.519 -0.271 0.000 1.102 57 W CA -3.326 53.977 57.345 -0.071 0.000 1.164 57 W CB 3.022 32.392 29.460 -0.150 0.000 1.422 57 W HN 0.810 9.075 8.180 0.143 0.000 0.572 58 L N 2.199 123.295 121.223 -0.212 0.000 2.264 58 L HA 0.641 4.569 4.340 -0.963 -0.166 0.289 58 L C -1.695 174.949 176.870 -0.377 0.000 1.044 58 L CA -1.187 53.269 54.840 -0.639 0.000 0.807 58 L CB 1.546 43.112 42.059 -0.821 0.000 1.192 58 L HN 0.609 8.768 8.230 -0.119 0.000 0.425 59 I N 0.152 120.492 120.570 -0.384 0.000 3.108 59 I HA 0.641 4.627 4.170 -0.306 0.000 0.312 59 I C -2.449 173.499 176.117 -0.281 0.000 1.095 59 I CA -3.093 58.020 61.300 -0.312 0.000 1.000 59 I CB 4.377 42.208 38.000 -0.281 0.000 1.229 59 I HN 0.664 8.601 8.210 -0.455 0.000 0.454 60 D N 0.612 120.847 120.400 -0.276 0.000 2.408 60 D HA 0.543 5.272 4.640 -0.132 -0.169 0.243 60 D C -0.220 175.990 176.300 -0.150 0.000 1.075 60 D CA -1.155 52.752 54.000 -0.155 0.000 0.832 60 D CB 3.353 44.161 40.800 0.012 0.000 1.162 60 D HN -0.199 7.933 8.370 -0.396 0.000 0.515 61 N N 6.135 124.768 118.700 -0.111 0.000 2.466 61 N HA 0.052 4.722 4.740 -0.115 0.000 0.251 61 N C 0.431 175.914 175.510 -0.044 0.000 1.164 61 N CA -1.105 51.889 53.050 -0.094 0.000 0.888 61 N CB -0.381 38.048 38.487 -0.097 0.000 1.177 61 N HN -0.184 8.134 8.380 -0.102 0.000 0.498 62 G N -0.995 107.800 108.800 -0.008 0.000 2.269 62 G HA2 -0.214 3.784 3.960 0.063 0.000 0.277 62 G HA3 -0.214 3.756 3.960 0.017 0.000 0.277 62 G C -0.720 174.183 174.900 0.005 0.000 1.008 62 G CA 1.441 46.555 45.100 0.023 0.000 0.774 62 G HN 0.294 8.552 8.290 0.002 0.033 0.511 63 V N -3.758 116.152 119.914 -0.006 0.000 3.359 63 V HA 0.202 4.320 4.120 -0.003 0.000 0.204 63 V C -0.942 175.146 176.094 -0.009 0.000 1.410 63 V CA 0.575 62.870 62.300 -0.008 0.000 1.303 63 V CB 2.232 34.046 31.823 -0.015 0.000 1.198 63 V HN -0.645 7.660 8.190 -0.014 -0.123 0.531 64 T N -0.058 114.484 114.554 -0.020 0.000 2.618 64 T HA 0.251 4.596 4.350 -0.010 0.000 0.293 64 T C -2.146 172.528 174.700 -0.042 0.000 1.093 64 T CA -1.350 60.739 62.100 -0.020 0.000 1.061 64 T CB 1.344 70.203 68.868 -0.014 0.000 1.498 64 T HN 0.382 9.203 8.240 -0.032 -0.600 0.494 65 K N 0.210 120.585 120.400 -0.042 0.000 2.307 65 K HA 0.540 4.939 4.320 -0.128 -0.156 0.263 65 K C -1.026 175.521 176.600 -0.089 0.000 0.973 65 K CA -0.907 55.327 56.287 -0.090 0.000 0.846 65 K CB 1.571 34.027 32.500 -0.073 0.000 1.100 65 K HN -0.041 8.198 8.250 -0.017 0.000 0.438 66 G N 0.901 109.591 108.800 -0.183 0.000 2.569 66 G HA2 0.648 4.827 3.960 0.044 0.000 0.300 66 G HA3 0.648 4.519 3.960 -0.148 0.000 0.300 66 G C -2.834 171.889 174.900 -0.295 0.000 1.269 66 G CA -1.307 43.715 45.100 -0.130 0.000 0.959 66 G HN 0.056 8.199 8.290 -0.245 0.000 0.478 67 F N -0.448 119.395 119.950 -0.178 0.000 2.449 67 F HA 0.860 5.479 4.527 -0.153 -0.184 0.342 67 F C -0.520 175.079 175.800 -0.335 0.000 1.127 67 F CA -0.915 56.973 58.000 -0.187 0.000 0.975 67 F CB 3.146 42.080 39.000 -0.110 0.000 1.146 67 F HN 0.107 8.426 8.300 0.203 0.103 0.444 68 V N -1.921 117.836 119.914 -0.263 0.000 3.159 68 V HA 0.373 4.233 4.120 -0.434 0.000 0.308 68 V C -2.423 173.544 176.094 -0.212 0.000 1.190 68 V CA -3.456 58.599 62.300 -0.408 0.000 1.037 68 V CB 3.668 35.023 31.823 -0.780 0.000 1.060 68 V HN 0.423 8.494 8.190 -0.198 0.000 0.437 69 Y N 0.839 121.288 120.300 0.250 0.000 2.336 69 Y HA 0.629 5.381 4.550 -0.062 -0.240 0.335 69 Y C 2.173 178.070 175.900 -0.005 0.000 1.046 69 Y CA -1.022 57.139 58.100 0.102 0.000 1.198 69 Y CB -0.396 38.203 38.460 0.231 0.000 1.182 69 Y HN 0.027 8.408 8.280 0.169 0.000 0.502 70 S N 7.033 122.628 115.700 -0.175 0.000 2.428 70 S HA -0.480 3.849 4.470 -0.234 0.000 0.240 70 S C 2.401 176.963 174.600 -0.062 0.000 1.036 70 S CA 3.819 61.849 58.200 -0.282 0.000 1.009 70 S CB -0.504 62.267 63.200 -0.715 0.000 0.803 70 S HN 0.237 8.300 8.310 -0.411 0.000 0.486 71 S N 2.299 117.982 115.700 -0.028 0.000 2.365 71 S HA -0.312 4.110 4.470 -0.079 0.000 0.225 71 S C 1.245 175.828 174.600 -0.029 0.000 1.039 71 S CA 2.818 60.977 58.200 -0.068 0.000 1.033 71 S CB -0.228 62.871 63.200 -0.169 0.000 0.887 71 S HN -0.079 8.192 8.310 -0.011 0.031 0.447 72 F N -1.771 118.259 119.950 0.133 0.000 2.502 72 F HA -0.120 4.499 4.527 0.152 0.000 0.298 72 F C -0.337 175.533 175.800 0.117 0.000 1.111 72 F CA 2.268 60.370 58.000 0.171 0.000 1.445 72 F CB 0.357 39.559 39.000 0.337 0.000 1.081 72 F HN 0.132 8.577 8.300 0.413 0.103 0.558 73 L N -4.491 116.874 121.223 0.236 0.000 2.376 73 L HA 0.564 5.170 4.340 0.203 -0.144 0.267 73 L C -1.300 175.716 176.870 0.243 0.000 1.035 73 L CA -1.237 53.723 54.840 0.201 0.000 0.800 73 L CB 2.610 44.740 42.059 0.118 0.000 1.290 73 L HN -0.620 7.534 8.230 0.187 0.189 0.462 74 K N -4.259 116.351 120.400 0.351 0.000 2.527 74 K HA 0.539 5.047 4.320 0.312 0.000 0.260 74 K C -3.070 173.720 176.600 0.316 0.000 0.937 74 K CA -3.334 53.143 56.287 0.317 0.000 0.826 74 K CB 1.051 33.655 32.500 0.173 0.000 1.359 74 K HN 0.493 8.969 8.250 0.376 0.000 0.434 75 P HA 0.102 3.692 4.420 -1.384 0.000 0.273 75 P C -1.289 175.869 177.300 -0.237 0.000 1.319 75 P CA -0.435 62.369 63.100 -0.494 0.000 0.885 75 P CB -0.517 31.027 31.700 -0.260 0.000 1.015 76 Y N 7.241 127.316 120.300 -0.375 0.000 2.245 76 Y HA -0.278 4.199 4.550 -0.121 0.000 0.355 76 Y C -1.072 174.734 175.900 -0.157 0.000 1.278 76 Y CA 1.780 59.765 58.100 -0.191 0.000 1.593 76 Y CB 1.273 39.635 38.460 -0.162 0.000 1.393 76 Y HN -0.128 7.987 8.280 -0.275 0.000 0.662 77 N N 0.168 118.383 118.700 -0.808 0.000 2.827 77 N HA 0.270 4.864 4.740 -0.243 0.000 0.240 77 N C -2.268 172.912 175.510 -0.550 0.000 1.352 77 N CA -0.598 52.168 53.050 -0.474 0.000 0.760 77 N CB 1.089 39.395 38.487 -0.302 0.000 1.426 77 N HN -0.018 7.096 8.380 -2.109 0.000 0.561 78 P HA 0.088 4.531 4.420 0.038 0.000 0.245 78 P C -1.566 175.775 177.300 0.067 0.000 1.212 78 P CA -0.010 63.116 63.100 0.043 0.000 0.774 78 P CB 0.368 32.218 31.700 0.249 0.000 0.999 79 R N 0.412 120.901 120.500 -0.017 0.000 2.623 79 R HA -0.187 4.155 4.340 0.003 0.000 0.271 79 R C -0.110 176.171 176.300 -0.031 0.000 1.043 79 R CA 0.869 56.959 56.100 -0.016 0.000 1.083 79 R CB -0.013 30.264 30.300 -0.038 0.000 0.974 79 R HN -0.373 7.762 8.270 -0.077 0.088 0.436 80 R N 3.392 123.867 120.500 -0.042 0.000 2.723 80 R HA -0.313 3.987 4.340 -0.067 0.000 0.307 80 R C -1.686 174.521 176.300 -0.154 0.000 0.973 80 R CA 0.281 56.328 56.100 -0.088 0.000 0.669 80 R CB -1.262 28.973 30.300 -0.108 0.000 1.790 80 R HN 0.494 8.749 8.270 -0.025 0.000 0.449 81 S N 0.142 115.790 115.700 -0.088 0.000 3.407 81 S HA -0.227 4.232 4.470 -0.018 0.000 0.394 81 S C -1.201 173.337 174.600 -0.103 0.000 0.801 81 S CA 1.339 59.488 58.200 -0.085 0.000 1.347 81 S CB -0.242 62.888 63.200 -0.118 0.000 1.257 81 S HN 0.314 8.595 8.310 -0.047 0.000 0.618 82 H N 1.001 120.087 119.070 0.026 0.000 3.410 82 H HA 0.084 4.677 4.556 0.063 0.000 0.245 82 H C -2.146 173.238 175.328 0.093 0.000 1.269 82 H CA -0.013 56.070 56.048 0.059 0.000 1.402 82 H CB 0.943 30.727 29.762 0.037 0.000 2.429 82 H HN 0.195 8.552 8.280 0.129 0.000 0.604 83 S N 0.086 115.898 115.700 0.185 0.000 2.537 83 S HA 0.140 4.688 4.470 0.131 0.000 0.270 83 S C -2.256 172.395 174.600 0.084 0.000 1.142 83 S CA -0.082 58.191 58.200 0.122 0.000 0.870 83 S CB 1.940 65.197 63.200 0.094 0.000 1.112 83 S HN -0.264 8.145 8.310 0.164 0.000 0.466 84 D N 2.735 123.172 120.400 0.061 0.000 2.717 84 D HA 0.265 4.930 4.640 0.041 0.000 0.223 84 D C -2.083 174.234 176.300 0.028 0.000 1.240 84 D CA -0.052 53.973 54.000 0.042 0.000 0.801 84 D CB 3.578 44.401 40.800 0.039 0.000 1.556 84 D HN 0.305 8.709 8.370 0.058 0.000 0.462 85 A N 0.874 123.706 122.820 0.020 0.000 2.530 85 A HA 0.343 4.669 4.320 0.011 0.000 0.288 85 A C -1.281 176.307 177.584 0.008 0.000 1.172 85 A CA -0.491 51.553 52.037 0.012 0.000 0.733 85 A CB 2.081 21.087 19.000 0.010 0.000 1.320 85 A HN 0.091 8.254 8.150 0.021 0.000 0.419 86 S N -1.097 114.605 115.700 0.002 0.000 2.611 86 S HA 0.505 4.976 4.470 0.002 0.000 0.268 86 S C -1.744 172.854 174.600 -0.004 0.000 1.156 86 S CA -0.088 58.112 58.200 0.000 0.000 0.817 86 S CB 1.353 64.554 63.200 0.001 0.000 1.122 86 S HN 0.413 8.723 8.310 -0.001 0.000 0.466 87 S N -0.396 115.302 115.700 -0.004 0.000 2.638 87 S HA 0.685 5.149 4.470 -0.009 0.000 0.274 87 S C -2.079 172.517 174.600 -0.006 0.000 1.157 87 S CA -0.368 57.828 58.200 -0.007 0.000 0.826 87 S CB 1.939 65.136 63.200 -0.006 0.000 1.139 87 S HN 0.450 8.759 8.310 -0.002 0.000 0.474 88 G N 1.715 110.511 108.800 -0.007 0.000 2.711 88 G HA2 0.215 4.172 3.960 -0.005 0.000 0.288 88 G HA3 0.215 4.171 3.960 -0.007 0.000 0.288 88 G C -2.189 172.706 174.900 -0.007 0.000 1.451 88 G CA 0.086 45.182 45.100 -0.006 0.000 1.186 88 G HN 0.027 8.311 8.290 -0.009 0.000 0.560 89 P HA 0.356 4.772 4.420 -0.006 0.000 0.277 89 P C -1.121 176.175 177.300 -0.006 0.000 1.276 89 P CA -0.872 62.224 63.100 -0.005 0.000 0.788 89 P CB 0.972 32.669 31.700 -0.004 0.000 1.114 90 S N -0.765 114.931 115.700 -0.005 0.000 2.638 90 S HA 0.624 5.090 4.470 -0.005 0.000 0.298 90 S C -0.974 173.623 174.600 -0.004 0.000 1.111 90 S CA -0.028 58.169 58.200 -0.005 0.000 1.027 90 S CB 0.681 63.878 63.200 -0.006 0.000 1.064 90 S HN 0.311 8.618 8.310 -0.005 0.000 0.525 91 S N 0.151 115.849 115.700 -0.004 0.000 2.656 91 S HA 0.736 5.204 4.470 -0.003 0.000 0.273 91 S C -1.104 173.494 174.600 -0.003 0.000 1.168 91 S CA -0.759 57.439 58.200 -0.003 0.000 0.817 91 S CB 1.241 64.439 63.200 -0.003 0.000 1.146 91 S HN 0.319 8.627 8.310 -0.004 0.000 0.475 92 G N 0.000 108.798 108.800 -0.003 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 92 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 92 G HN 0.000 8.289 8.290 -0.002 0.000 0.925