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 1wge_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAV FHDEVEIEDF QYDEDSETYF YPCPCGDNFA ITKEDLENGE DATA SEQUENCE DVATCPSCSL IIKVIYDKDQ FMCGETVSGP SSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 2.655 118.356 115.700 0.002 0.000 2.400 2 S HA 0.239 4.710 4.470 0.001 0.000 0.295 2 S C 0.311 174.912 174.600 0.002 0.000 1.113 2 S CA -0.470 57.731 58.200 0.001 0.000 1.064 2 S CB 0.660 63.861 63.200 0.001 0.000 0.990 2 S HN -0.008 8.303 8.310 0.001 0.000 0.502 3 S N 7.865 123.567 115.700 0.002 0.000 2.362 3 S HA 0.016 4.488 4.470 0.003 0.000 0.221 3 S C 0.502 175.103 174.600 0.002 0.000 1.032 3 S CA 1.055 59.257 58.200 0.003 0.000 0.973 3 S CB 0.691 63.893 63.200 0.004 0.000 0.849 3 S HN 0.634 8.945 8.310 0.002 0.000 0.465 4 G N 1.828 110.629 108.800 0.001 0.000 2.650 4 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.264 4 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.264 4 G C -0.376 174.524 174.900 -0.000 0.000 1.263 4 G CA -0.344 44.756 45.100 -0.000 0.000 0.960 4 G HN -0.142 8.148 8.290 0.001 0.000 0.548 5 S N 2.896 118.595 115.700 -0.001 0.000 2.552 5 S HA -0.157 4.311 4.470 -0.003 0.000 0.289 5 S C -0.316 174.286 174.600 0.002 0.000 1.304 5 S CA 0.514 58.714 58.200 -0.001 0.000 1.063 5 S CB 0.632 63.831 63.200 -0.002 0.000 0.848 5 S HN 0.384 8.693 8.310 -0.001 0.000 0.499 6 S N 4.834 120.536 115.700 0.003 0.000 2.577 6 S HA 0.052 4.527 4.470 0.008 0.000 0.294 6 S C -0.219 174.387 174.600 0.009 0.000 1.161 6 S CA -0.297 57.907 58.200 0.006 0.000 1.143 6 S CB -0.292 62.911 63.200 0.006 0.000 0.991 6 S HN 0.316 8.627 8.310 0.001 0.000 0.475 7 G N 5.472 114.280 108.800 0.013 0.000 2.629 7 G HA2 -0.209 3.765 3.960 0.024 0.000 0.686 7 G HA3 -0.209 3.763 3.960 0.020 0.000 0.686 7 G C -2.123 172.788 174.900 0.017 0.000 1.232 7 G CA -0.659 44.452 45.100 0.019 0.000 0.803 7 G HN 0.186 8.484 8.290 0.012 0.000 0.638 8 M N 0.850 120.466 119.600 0.027 0.000 2.165 8 M HA 0.175 4.662 4.480 0.010 0.000 0.283 8 M C -1.164 175.161 176.300 0.041 0.000 0.978 8 M CA 0.108 55.422 55.300 0.025 0.000 0.948 8 M CB 2.155 34.771 32.600 0.027 0.000 1.599 8 M HN 0.085 8.397 8.290 0.037 0.000 0.450 9 A N 6.847 129.676 122.820 0.015 0.000 2.475 9 A HA 0.059 4.425 4.320 0.077 0.000 0.293 9 A C -0.920 176.694 177.584 0.050 0.000 1.252 9 A CA 0.237 52.280 52.037 0.010 0.000 0.920 9 A CB -0.237 18.694 19.000 -0.114 0.000 1.125 9 A HN 0.299 8.444 8.150 -0.009 0.000 0.528 10 V N 5.233 125.257 119.914 0.184 0.000 2.325 10 V HA 0.234 4.439 4.120 0.141 0.000 0.280 10 V C -2.116 174.223 176.094 0.409 0.000 1.016 10 V CA -0.640 61.785 62.300 0.209 0.000 0.818 10 V CB 0.773 32.678 31.823 0.137 0.000 1.019 10 V HN 0.032 8.361 8.190 0.232 0.000 0.434 11 F N 6.171 126.129 119.950 0.014 0.000 2.450 11 F HA 0.573 5.278 4.527 0.034 -0.158 0.328 11 F C 0.299 176.135 175.800 0.059 0.000 1.068 11 F CA -2.720 55.292 58.000 0.021 0.000 1.007 11 F CB 1.702 40.688 39.000 -0.024 0.000 1.251 11 F HN 0.061 8.558 8.300 0.327 0.000 0.492 12 H N 0.770 119.897 119.070 0.095 0.000 2.370 12 H HA 0.000 4.613 4.556 0.095 0.000 0.304 12 H C -1.010 174.370 175.328 0.086 0.000 1.055 12 H CA 0.619 56.715 56.048 0.080 0.000 1.373 12 H CB 1.623 31.430 29.762 0.074 0.000 1.423 12 H HN 0.391 8.749 8.280 0.129 0.000 0.533 13 D N -3.193 117.114 120.400 -0.154 0.000 2.722 13 D HA 0.041 4.592 4.640 -0.147 0.000 0.231 13 D C -1.785 174.507 176.300 -0.014 0.000 1.218 13 D CA -0.161 53.726 54.000 -0.189 0.000 0.753 13 D CB 2.454 43.011 40.800 -0.406 0.000 1.471 13 D HN -0.314 8.097 8.370 0.068 0.000 0.455 14 E N 0.913 121.112 120.200 -0.001 0.000 2.052 14 E HA 0.091 4.615 4.350 0.051 -0.144 0.283 14 E C -0.734 175.866 176.600 -0.000 0.000 1.071 14 E CA -0.230 56.181 56.400 0.018 0.000 0.851 14 E CB 0.337 30.041 29.700 0.006 0.000 1.066 14 E HN 0.213 8.560 8.360 -0.023 0.000 0.396 15 V N 5.308 125.206 119.914 -0.027 0.000 2.547 15 V HA 0.171 4.317 4.120 0.043 0.000 0.299 15 V C -0.575 175.570 176.094 0.086 0.000 1.040 15 V CA -1.067 61.229 62.300 -0.008 0.000 0.913 15 V CB 3.459 35.120 31.823 -0.270 0.000 0.992 15 V HN 0.213 8.373 8.190 -0.050 0.000 0.449 16 E N 5.436 125.715 120.200 0.131 0.000 2.313 16 E HA 0.024 4.568 4.350 0.093 -0.138 0.276 16 E C 0.754 177.519 176.600 0.274 0.000 1.031 16 E CA -0.322 56.167 56.400 0.148 0.000 0.857 16 E CB 0.435 30.206 29.700 0.119 0.000 1.040 16 E HN 0.379 8.817 8.360 0.130 0.000 0.408 17 I N 6.298 126.983 120.570 0.193 0.000 2.300 17 I HA -0.466 3.859 4.170 0.260 0.000 0.252 17 I C 1.284 177.623 176.117 0.369 0.000 1.119 17 I CA 3.060 64.476 61.300 0.194 0.000 1.384 17 I CB 0.290 38.240 38.000 -0.084 0.000 1.062 17 I HN 0.266 8.422 8.210 0.104 0.116 0.426 18 E N -2.012 118.353 120.200 0.275 0.000 2.187 18 E HA -0.376 4.126 4.350 0.252 0.000 0.199 18 E C 0.907 177.679 176.600 0.287 0.000 1.004 18 E CA 2.559 59.110 56.400 0.252 0.000 0.813 18 E CB -0.895 28.912 29.700 0.178 0.000 0.736 18 E HN 0.194 8.659 8.360 0.218 0.025 0.468 19 D N -2.521 118.080 120.400 0.335 0.000 2.213 19 D HA -0.020 4.760 4.640 0.234 0.000 0.205 19 D C 0.635 177.160 176.300 0.376 0.000 0.961 19 D CA 0.693 54.883 54.000 0.315 0.000 0.853 19 D CB 1.074 42.077 40.800 0.338 0.000 0.967 19 D HN -0.018 8.411 8.370 0.354 0.152 0.496 20 F N -2.199 117.981 119.950 0.383 0.000 2.587 20 F HA -0.146 4.867 4.527 0.564 -0.148 0.327 20 F C 0.501 176.557 175.800 0.427 0.000 1.232 20 F CA 1.535 59.815 58.000 0.468 0.000 1.353 20 F CB 0.821 40.091 39.000 0.450 0.000 1.156 20 F HN -0.603 8.032 8.300 0.758 0.120 0.599 21 Q N 1.299 121.476 119.800 0.628 0.000 2.456 21 Q HA 0.224 4.787 4.340 0.373 0.000 0.252 21 Q C -1.530 174.711 176.000 0.402 0.000 1.042 21 Q CA -1.632 54.439 55.803 0.447 0.000 0.766 21 Q CB 1.722 30.663 28.738 0.339 0.000 1.196 21 Q HN 0.083 8.863 8.270 0.726 -0.075 0.504 22 Y N 8.335 128.682 120.300 0.078 0.000 2.425 22 Y HA -0.150 4.036 4.550 -0.608 0.000 0.331 22 Y C -1.346 174.502 175.900 -0.086 0.000 1.157 22 Y CA 1.096 59.001 58.100 -0.325 0.000 1.372 22 Y CB 0.686 38.814 38.460 -0.553 0.000 1.253 22 Y HN 0.358 8.863 8.280 0.375 0.000 0.536 23 D N 7.181 127.106 120.400 -0.792 0.000 2.454 23 D HA 0.299 4.789 4.640 -0.249 0.000 0.247 23 D C 0.067 175.919 176.300 -0.746 0.000 1.129 23 D CA -1.277 52.443 54.000 -0.467 0.000 0.877 23 D CB 1.463 42.251 40.800 -0.021 0.000 1.082 23 D HN -0.280 7.452 8.370 -1.063 0.000 0.537 24 E N 5.581 125.466 120.200 -0.526 0.000 2.187 24 E HA -0.382 3.793 4.350 -0.291 0.000 0.199 24 E C 0.545 177.046 176.600 -0.165 0.000 1.004 24 E CA 2.585 58.842 56.400 -0.239 0.000 0.813 24 E CB -0.631 29.094 29.700 0.041 0.000 0.736 24 E HN 0.591 8.781 8.360 -0.283 0.000 0.468 25 D N 0.943 121.264 120.400 -0.131 0.000 2.126 25 D HA -0.202 4.411 4.640 -0.045 0.000 0.190 25 D C 0.973 177.230 176.300 -0.071 0.000 1.001 25 D CA 2.578 56.536 54.000 -0.070 0.000 0.841 25 D CB 0.089 40.863 40.800 -0.043 0.000 0.949 25 D HN 0.486 8.749 8.370 -0.136 0.025 0.446 26 S N -4.554 111.081 115.700 -0.109 0.000 2.855 26 S HA 0.123 4.560 4.470 -0.055 0.000 0.249 26 S C -0.793 173.713 174.600 -0.156 0.000 1.033 26 S CA -0.284 57.865 58.200 -0.085 0.000 1.038 26 S CB 1.134 64.320 63.200 -0.023 0.000 0.960 26 S HN -0.555 7.664 8.310 -0.152 0.000 0.548 27 E N 0.206 120.235 120.200 -0.286 0.000 2.165 27 E HA -0.500 3.378 4.350 -0.845 -0.035 0.203 27 E C -1.603 174.830 176.600 -0.277 0.000 1.335 27 E CA 1.216 57.411 56.400 -0.342 0.000 0.708 27 E CB -2.392 27.307 29.700 -0.002 0.000 1.105 27 E HN 0.042 8.017 8.360 -0.303 0.203 0.346 28 T N -1.921 112.363 114.554 -0.449 0.000 2.881 28 T HA 0.466 4.735 4.350 -0.136 0.000 0.290 28 T C -0.554 173.814 174.700 -0.553 0.000 1.000 28 T CA -1.003 60.882 62.100 -0.357 0.000 0.978 28 T CB 2.468 71.126 68.868 -0.350 0.000 0.997 28 T HN -0.799 7.101 8.240 -0.570 -0.002 0.443 29 Y N 5.203 125.330 120.300 -0.288 0.000 2.299 29 Y HA 0.040 4.826 4.550 0.097 -0.178 0.335 29 Y C -1.197 174.542 175.900 -0.267 0.000 1.287 29 Y CA 0.534 58.596 58.100 -0.064 0.000 1.424 29 Y CB 1.189 39.692 38.460 0.070 0.000 1.326 29 Y HN -0.067 8.339 8.280 0.211 0.000 0.567 30 F N -4.457 115.901 119.950 0.681 0.000 2.629 30 F HA 0.591 5.601 4.527 0.486 -0.191 0.316 30 F C -1.054 174.954 175.800 0.347 0.000 1.081 30 F CA -1.340 56.941 58.000 0.469 0.000 0.954 30 F CB 5.045 44.175 39.000 0.217 0.000 1.337 30 F HN 0.124 9.021 8.300 0.843 -0.092 0.474 31 Y N -0.663 119.780 120.300 0.239 0.000 2.521 31 Y HA 0.327 4.750 4.550 -0.212 0.000 0.332 31 Y C -2.691 173.253 175.900 0.072 0.000 1.121 31 Y CA -1.562 56.477 58.100 -0.102 0.000 1.037 31 Y CB 4.429 42.560 38.460 -0.549 0.000 1.330 31 Y HN -0.159 8.462 8.280 0.568 0.000 0.452 32 P HA 0.061 4.552 4.420 -0.187 -0.184 0.269 32 P C -1.282 175.933 177.300 -0.142 0.000 1.252 32 P CA -0.077 62.852 63.100 -0.286 0.000 0.780 32 P CB -0.631 30.846 31.700 -0.372 0.000 0.829 33 C N 6.500 125.676 119.300 -0.206 0.000 2.452 33 C HA 0.286 4.710 4.460 -0.059 0.000 0.379 33 C C -0.301 174.572 174.990 -0.195 0.000 1.275 33 C CA -2.976 55.851 59.018 -0.317 0.000 2.056 33 C CB 0.744 27.980 27.740 -0.839 0.000 2.506 33 C HN 0.345 8.426 8.230 -0.248 0.000 0.560 34 P HA -0.014 4.363 4.420 -0.072 0.000 0.244 34 P C -1.067 176.172 177.300 -0.101 0.000 1.211 34 P CA 1.282 64.319 63.100 -0.104 0.000 0.760 34 P CB -0.474 31.164 31.700 -0.104 0.000 0.961 35 C N -5.789 113.425 119.300 -0.143 0.000 2.464 35 C HA 0.362 4.775 4.460 -0.079 0.000 0.348 35 C C 0.594 175.516 174.990 -0.113 0.000 1.367 35 C CA -0.294 58.655 59.018 -0.115 0.000 2.012 35 C CB 1.821 29.487 27.740 -0.124 0.000 2.434 35 C HN 0.157 8.134 8.230 -0.203 0.132 0.536 36 G N 2.383 111.092 108.800 -0.151 0.000 4.259 36 G HA2 -0.141 3.755 3.960 -0.108 0.000 0.131 36 G HA3 -0.141 3.756 3.960 -0.105 0.000 0.131 36 G C -1.063 173.747 174.900 -0.151 0.000 2.033 36 G CA 0.186 45.210 45.100 -0.126 0.000 0.934 36 G HN -0.676 7.492 8.290 -0.204 0.000 0.285 37 D N 2.816 123.118 120.400 -0.164 0.000 2.399 37 D HA 0.013 4.583 4.640 -0.117 0.000 0.241 37 D C -0.882 175.280 176.300 -0.230 0.000 1.133 37 D CA 0.196 54.103 54.000 -0.156 0.000 0.890 37 D CB 0.768 41.496 40.800 -0.120 0.000 1.201 37 D HN -0.140 8.136 8.370 -0.156 0.000 0.432 38 N N -0.125 118.499 118.700 -0.127 0.000 2.488 38 N HA -0.032 4.711 4.740 -0.170 -0.106 0.274 38 N C 0.419 175.976 175.510 0.079 0.000 1.111 38 N CA -0.363 52.651 53.050 -0.060 0.000 0.974 38 N CB 0.780 39.287 38.487 0.033 0.000 1.089 38 N HN -0.078 8.253 8.380 -0.081 0.000 0.465 39 F N 2.669 122.747 119.950 0.213 0.000 2.682 39 F HA -0.296 4.457 4.527 0.161 -0.129 0.328 39 F C 0.181 176.161 175.800 0.299 0.000 1.207 39 F CA 2.473 60.613 58.000 0.234 0.000 1.379 39 F CB 0.563 39.721 39.000 0.264 0.000 1.100 39 F HN 0.264 8.539 8.300 -0.041 0.000 0.621 40 A N -2.320 120.748 122.820 0.413 0.000 2.491 40 A HA 0.620 5.169 4.320 -0.022 -0.242 0.293 40 A C -2.417 175.208 177.584 0.069 0.000 1.047 40 A CA -0.621 51.491 52.037 0.124 0.000 0.735 40 A CB 3.290 22.338 19.000 0.080 0.000 1.281 40 A HN 0.017 8.438 8.150 0.452 0.000 0.398 41 I N 4.405 124.969 120.570 -0.010 0.000 2.497 41 I HA 0.393 4.553 4.170 -0.017 0.000 0.284 41 I C -1.772 174.346 176.117 0.000 0.000 1.060 41 I CA -1.067 60.215 61.300 -0.031 0.000 1.071 41 I CB 3.610 41.531 38.000 -0.132 0.000 1.216 41 I HN -0.085 8.091 8.210 -0.056 0.000 0.442 42 T N 7.131 121.684 114.554 -0.002 0.000 2.908 42 T HA -0.141 4.214 4.350 0.008 0.000 0.301 42 T C 1.092 175.856 174.700 0.106 0.000 1.019 42 T CA 0.377 62.496 62.100 0.031 0.000 1.152 42 T CB 0.633 69.510 68.868 0.016 0.000 0.966 42 T HN 0.561 8.795 8.240 -0.011 0.000 0.540 43 K N 5.702 126.226 120.400 0.207 0.000 2.144 43 K HA -0.518 4.107 4.320 0.508 0.000 0.209 43 K C 1.659 178.374 176.600 0.192 0.000 1.047 43 K CA 3.563 60.044 56.287 0.323 0.000 0.927 43 K CB -0.423 32.262 32.500 0.308 0.000 0.716 43 K HN 0.307 8.655 8.250 0.163 0.000 0.454 44 E N -1.776 118.489 120.200 0.109 0.000 2.058 44 E HA -0.326 4.075 4.350 0.084 0.000 0.194 44 E C 1.792 178.427 176.600 0.058 0.000 0.997 44 E CA 3.378 59.824 56.400 0.076 0.000 0.801 44 E CB -0.498 29.231 29.700 0.048 0.000 0.746 44 E HN 0.370 8.773 8.360 0.094 0.014 0.450 45 D N -0.593 119.826 120.400 0.031 0.000 2.133 45 D HA -0.252 4.394 4.640 0.009 0.000 0.195 45 D C 2.611 178.890 176.300 -0.035 0.000 0.997 45 D CA 3.131 57.130 54.000 -0.001 0.000 0.840 45 D CB -0.343 40.446 40.800 -0.019 0.000 0.947 45 D HN -0.440 7.869 8.370 0.036 0.083 0.452 46 L N -1.160 120.008 121.223 -0.092 0.000 1.994 46 L HA -0.414 3.737 4.340 -0.314 0.000 0.208 46 L C 2.706 179.497 176.870 -0.132 0.000 1.071 46 L CA 3.596 58.245 54.840 -0.319 0.000 0.745 46 L CB -0.079 41.530 42.059 -0.751 0.000 0.892 46 L HN -0.663 7.453 8.230 -0.043 0.089 0.431 47 E N -1.442 118.833 120.200 0.125 0.000 2.130 47 E HA -0.386 4.155 4.350 0.317 0.000 0.196 47 E C 1.720 178.388 176.600 0.115 0.000 0.998 47 E CA 2.985 59.514 56.400 0.216 0.000 0.806 47 E CB -0.369 29.454 29.700 0.205 0.000 0.738 47 E HN -0.308 8.168 8.360 0.194 0.000 0.459 48 N N -4.003 114.738 118.700 0.068 0.000 2.573 48 N HA -0.190 4.580 4.740 0.049 0.000 0.187 48 N C 0.560 176.093 175.510 0.039 0.000 1.107 48 N CA 1.290 54.367 53.050 0.046 0.000 0.918 48 N CB 0.873 39.379 38.487 0.031 0.000 0.966 48 N HN -0.289 8.032 8.380 0.059 0.095 0.448 49 G N -1.699 107.130 108.800 0.049 0.000 2.207 49 G HA2 -0.321 3.713 3.960 0.078 0.000 0.216 49 G HA3 -0.321 3.653 3.960 0.023 0.000 0.216 49 G C -0.025 174.887 174.900 0.021 0.000 1.053 49 G CA -0.104 45.022 45.100 0.042 0.000 0.764 49 G HN 0.121 8.223 8.290 0.054 0.221 0.495 50 E N 1.079 121.286 120.200 0.013 0.000 2.022 50 E HA -0.030 4.327 4.350 0.012 0.000 0.190 50 E C -0.486 176.122 176.600 0.014 0.000 0.973 50 E CA 1.275 57.677 56.400 0.003 0.000 0.816 50 E CB 0.578 30.266 29.700 -0.020 0.000 0.781 50 E HN -0.169 8.193 8.360 0.002 0.000 0.456 51 D N -4.260 116.137 120.400 -0.005 0.000 2.800 51 D HA -0.191 4.434 4.640 -0.026 0.000 0.232 51 D C -1.676 174.627 176.300 0.004 0.000 1.137 51 D CA 0.621 54.631 54.000 0.016 0.000 0.718 51 D CB -1.160 39.666 40.800 0.044 0.000 1.084 51 D HN 0.303 8.635 8.370 -0.064 0.000 0.432 52 V N -4.498 115.383 119.914 -0.055 0.000 2.668 52 V HA 0.690 5.011 4.120 -0.100 -0.261 0.304 52 V C -1.421 174.582 176.094 -0.152 0.000 1.071 52 V CA -2.191 60.064 62.300 -0.076 0.000 0.894 52 V CB 2.861 34.707 31.823 0.038 0.000 1.008 52 V HN -0.563 7.561 8.190 -0.092 0.011 0.425 53 A N 7.297 129.978 122.820 -0.232 0.000 2.271 53 A HA 0.461 4.761 4.320 -0.034 0.000 0.317 53 A C -1.334 176.212 177.584 -0.062 0.000 1.245 53 A CA -1.500 50.472 52.037 -0.108 0.000 0.857 53 A CB 2.254 21.271 19.000 0.029 0.000 1.175 53 A HN 0.116 8.056 8.150 -0.351 0.000 0.512 54 T N 5.629 120.261 114.554 0.129 0.000 2.907 54 T HA 0.794 5.525 4.350 0.193 -0.266 0.284 54 T C -0.760 174.182 174.700 0.403 0.000 1.004 54 T CA -0.584 61.648 62.100 0.220 0.000 1.063 54 T CB 2.051 70.983 68.868 0.107 0.000 0.992 54 T HN -0.237 8.067 8.240 0.106 0.000 0.483 55 C N 3.992 123.495 119.300 0.338 0.000 2.329 55 C HA 0.515 5.014 4.460 0.066 0.000 0.329 55 C C -1.091 173.918 174.990 0.032 0.000 1.275 55 C CA -3.518 55.543 59.018 0.073 0.000 1.726 55 C CB 1.729 29.314 27.740 -0.258 0.000 2.291 55 C HN 0.441 8.808 8.230 0.307 0.047 0.514 56 P HA 0.018 4.457 4.420 0.032 0.000 0.244 56 P C -1.427 175.866 177.300 -0.011 0.000 1.211 56 P CA 1.427 64.537 63.100 0.017 0.000 0.760 56 P CB -0.345 31.373 31.700 0.029 0.000 0.961 57 S N -1.691 113.984 115.700 -0.041 0.000 3.142 57 S HA -0.017 4.433 4.470 -0.032 0.000 0.223 57 S C 0.899 175.479 174.600 -0.034 0.000 0.939 57 S CA 1.018 59.189 58.200 -0.048 0.000 0.826 57 S CB 0.692 63.842 63.200 -0.084 0.000 0.823 57 S HN -0.344 7.804 8.310 -0.061 0.126 0.612 58 C N -0.094 119.177 119.300 -0.048 0.000 2.590 58 C HA 0.395 4.850 4.460 -0.009 0.000 0.272 58 C C -0.121 174.884 174.990 0.024 0.000 1.338 58 C CA -0.876 58.133 59.018 -0.015 0.000 1.746 58 C CB 1.813 29.538 27.740 -0.026 0.000 2.020 58 C HN -0.301 7.874 8.230 -0.092 0.000 0.531 59 S N -0.840 114.885 115.700 0.041 0.000 3.576 59 S HA -0.432 4.262 4.470 0.099 -0.165 0.294 59 S C -0.111 174.568 174.600 0.131 0.000 1.224 59 S CA 0.619 58.869 58.200 0.084 0.000 0.866 59 S CB -1.813 61.420 63.200 0.054 0.000 1.017 59 S HN -0.497 7.742 8.310 0.009 0.077 0.597 60 L N -0.065 121.297 121.223 0.232 0.000 2.483 60 L HA -0.091 4.325 4.340 0.126 0.000 0.275 60 L C -0.582 176.366 176.870 0.130 0.000 1.220 60 L CA 1.255 56.258 54.840 0.271 0.000 0.833 60 L CB 1.209 43.544 42.059 0.461 0.000 1.102 60 L HN -0.927 7.396 8.230 0.198 0.026 0.490 61 I N -5.627 114.796 120.570 -0.244 0.000 2.447 61 I HA 0.889 4.971 4.170 -0.592 -0.267 0.287 61 I C -1.255 174.097 176.117 -1.276 0.000 1.023 61 I CA -2.280 58.587 61.300 -0.722 0.000 1.083 61 I CB 1.893 39.462 38.000 -0.718 0.000 1.245 61 I HN 0.127 8.230 8.210 -0.178 0.000 0.434 62 I N -1.275 118.631 120.570 -1.107 0.000 2.797 62 I HA 0.585 4.410 4.170 -0.576 0.000 0.307 62 I C -1.424 174.521 176.117 -0.287 0.000 1.033 62 I CA -2.737 58.144 61.300 -0.699 0.000 1.071 62 I CB 3.585 41.274 38.000 -0.518 0.000 1.255 62 I HN -0.339 7.303 8.210 -0.947 0.000 0.445 63 K N 3.770 124.330 120.400 0.267 0.000 2.285 63 K HA 0.222 4.986 4.320 0.443 -0.179 0.286 63 K C -0.796 175.836 176.600 0.052 0.000 1.072 63 K CA -1.692 54.774 56.287 0.298 0.000 0.913 63 K CB 0.034 32.663 32.500 0.214 0.000 1.067 63 K HN -0.155 8.285 8.250 0.317 0.000 0.479 64 V N 8.306 128.210 119.914 -0.016 0.000 2.372 64 V HA 0.215 4.556 4.120 -0.033 -0.240 0.261 64 V C 0.072 176.146 176.094 -0.033 0.000 1.055 64 V CA -0.537 61.709 62.300 -0.089 0.000 0.930 64 V CB -0.075 31.539 31.823 -0.349 0.000 1.031 64 V HN -0.076 8.006 8.190 0.004 0.110 0.479 65 I N 8.477 129.032 120.570 -0.025 0.000 2.329 65 I HA 0.008 4.071 4.170 -0.177 0.000 0.295 65 I C -1.075 175.023 176.117 -0.032 0.000 1.109 65 I CA -1.070 60.184 61.300 -0.077 0.000 1.297 65 I CB -2.317 35.659 38.000 -0.041 0.000 1.433 65 I HN 0.663 8.753 8.210 0.012 0.127 0.509 66 Y N 5.096 125.276 120.300 -0.200 0.000 2.576 66 Y HA 0.329 4.824 4.550 -0.092 0.000 0.346 66 Y C -1.973 173.844 175.900 -0.138 0.000 1.018 66 Y CA -2.638 55.346 58.100 -0.192 0.000 1.050 66 Y CB 2.267 40.478 38.460 -0.415 0.000 1.280 66 Y HN -0.561 7.378 8.280 -0.569 0.000 0.474 67 D N 2.343 122.808 120.400 0.107 0.000 2.367 67 D HA -0.024 4.579 4.640 -0.062 0.000 0.255 67 D C 1.074 177.450 176.300 0.126 0.000 1.300 67 D CA 0.336 54.372 54.000 0.060 0.000 0.959 67 D CB -0.389 40.487 40.800 0.127 0.000 1.064 67 D HN 0.274 8.791 8.370 0.245 0.000 0.509 68 K N 5.221 125.539 120.400 -0.137 0.000 2.127 68 K HA -0.457 3.897 4.320 0.056 0.000 0.208 68 K C 0.968 177.648 176.600 0.135 0.000 1.047 68 K CA 3.755 60.018 56.287 -0.040 0.000 0.927 68 K CB -0.258 32.146 32.500 -0.160 0.000 0.716 68 K HN -0.051 8.031 8.250 -0.281 0.000 0.450 69 D N -1.830 118.621 120.400 0.086 0.000 2.117 69 D HA -0.227 4.457 4.640 0.072 0.000 0.197 69 D C 2.511 178.891 176.300 0.134 0.000 0.987 69 D CA 3.797 57.850 54.000 0.088 0.000 0.829 69 D CB -0.617 40.212 40.800 0.049 0.000 0.961 69 D HN 0.337 8.711 8.370 0.037 0.019 0.460 70 Q N -1.103 118.811 119.800 0.191 0.000 2.030 70 Q HA -0.322 4.072 4.340 0.092 0.000 0.204 70 Q C 1.563 177.668 176.000 0.175 0.000 0.986 70 Q CA 2.858 58.768 55.803 0.178 0.000 0.843 70 Q CB 0.142 29.020 28.738 0.232 0.000 0.904 70 Q HN -0.455 7.973 8.270 0.200 -0.037 0.420 71 F N -4.136 115.864 119.950 0.083 0.000 2.113 71 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 71 F C 1.570 177.395 175.800 0.042 0.000 1.103 71 F CA 2.840 60.867 58.000 0.045 0.000 1.248 71 F CB 0.061 39.094 39.000 0.056 0.000 0.999 71 F HN -0.811 7.947 8.300 0.763 0.000 0.475 72 M N -3.689 116.069 119.600 0.263 0.000 2.180 72 M HA -0.393 4.169 4.480 0.138 0.000 0.260 72 M C 0.997 177.346 176.300 0.082 0.000 1.071 72 M CA 1.939 57.324 55.300 0.142 0.000 1.096 72 M CB -0.183 32.481 32.600 0.107 0.000 1.276 72 M HN -0.048 8.328 8.290 0.322 0.107 0.426 73 C N -1.037 118.303 119.300 0.067 0.000 2.067 73 C HA -0.567 3.911 4.460 0.029 0.000 0.408 73 C C 0.589 175.588 174.990 0.016 0.000 1.539 73 C CA 2.370 61.409 59.018 0.034 0.000 1.434 73 C CB -1.682 26.075 27.740 0.028 0.000 2.621 73 C HN -0.345 7.934 8.230 0.082 0.000 0.610 74 G N 7.611 116.417 108.800 0.011 0.000 4.455 74 G HA2 -0.113 3.843 3.960 -0.007 0.000 0.182 74 G HA3 -0.113 3.843 3.960 -0.007 0.000 0.182 74 G C 0.018 174.921 174.900 0.004 0.000 1.631 74 G CA 0.585 45.685 45.100 -0.001 0.000 0.878 74 G HN -0.440 7.859 8.290 0.015 0.000 0.295 75 E N 2.696 122.903 120.200 0.012 0.000 2.385 75 E HA 0.041 4.396 4.350 0.008 0.000 0.194 75 E C 0.173 176.781 176.600 0.013 0.000 1.013 75 E CA -0.380 56.028 56.400 0.012 0.000 0.866 75 E CB 0.587 30.297 29.700 0.017 0.000 0.832 75 E HN -0.215 8.156 8.360 0.018 0.000 0.500 76 T N 1.096 115.660 114.554 0.016 0.000 2.656 76 T HA -0.277 4.082 4.350 0.015 0.000 0.258 76 T C 0.483 175.188 174.700 0.010 0.000 1.020 76 T CA 0.390 62.498 62.100 0.014 0.000 1.191 76 T CB 0.180 69.057 68.868 0.015 0.000 1.004 76 T HN -0.065 8.150 8.240 0.019 0.037 0.498 77 V N 5.239 125.158 119.914 0.009 0.000 3.239 77 V HA -0.326 3.797 4.120 0.006 0.000 0.297 77 V C -0.031 176.066 176.094 0.005 0.000 1.206 77 V CA 1.212 63.516 62.300 0.006 0.000 1.325 77 V CB 0.966 32.792 31.823 0.006 0.000 0.981 77 V HN 0.193 8.389 8.190 0.010 0.000 0.513 78 S N 5.562 121.265 115.700 0.004 0.000 2.474 78 S HA 0.274 4.746 4.470 0.003 0.000 0.321 78 S C -0.554 174.047 174.600 0.003 0.000 1.080 78 S CA -0.389 57.813 58.200 0.003 0.000 1.106 78 S CB 0.795 63.997 63.200 0.002 0.000 0.984 78 S HN 0.087 8.399 8.310 0.004 0.000 0.464 79 G N 6.273 115.074 108.800 0.002 0.000 2.613 79 G HA2 0.179 4.140 3.960 0.002 0.000 0.218 79 G HA3 0.179 4.140 3.960 0.002 0.000 0.218 79 G C -1.289 173.612 174.900 0.001 0.000 1.508 79 G CA 0.295 45.396 45.100 0.002 0.000 0.788 79 G HN 0.492 8.783 8.290 0.003 0.000 0.603 80 P HA 0.068 4.489 4.420 0.001 0.000 0.244 80 P C -0.956 176.345 177.300 0.001 0.000 1.211 80 P CA -0.122 62.978 63.100 0.001 0.000 0.760 80 P CB 0.427 32.128 31.700 0.001 0.000 0.961 81 S N -0.616 115.084 115.700 0.001 0.000 3.968 81 S HA -0.153 4.317 4.470 0.001 0.000 0.373 81 S C -0.671 173.929 174.600 0.001 0.000 0.974 81 S CA -0.381 57.820 58.200 0.001 0.000 1.124 81 S CB -0.432 62.768 63.200 0.001 0.000 0.862 81 S HN -0.315 7.875 8.310 0.001 0.121 0.492 82 S N 0.556 116.257 115.700 0.001 0.000 2.563 82 S HA -0.047 4.424 4.470 0.001 0.000 0.284 82 S C 0.265 174.866 174.600 0.001 0.000 1.331 82 S CA 0.842 59.043 58.200 0.002 0.000 1.047 82 S CB 0.647 63.849 63.200 0.002 0.000 0.859 82 S HN -0.306 8.005 8.310 0.002 0.000 0.514 83 G N 0.000 108.800 108.800 0.001 0.000 5.446 83 G HA2 0.000 nan 3.960 nan 0.000 0.244 83 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 83 G CA 0.000 45.100 45.100 0.000 0.000 0.502 83 G HN 0.000 8.291 8.290 0.001 0.000 0.925