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 1weq_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGELE PGAFSELYQR YRHCDAPICL YEQGRDSFED EGRWRLILCA DATA SEQUENCE TCGSHGTHRD CSSLRPNSKK WECNECLPAS GPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.845 114.855 115.700 -0.000 0.000 2.588 2 S HA 0.817 5.287 4.470 -0.000 0.000 0.269 2 S C -1.398 173.202 174.600 -0.000 0.000 1.157 2 S CA -0.473 57.727 58.200 -0.000 0.000 0.824 2 S CB 2.105 65.305 63.200 -0.000 0.000 1.126 2 S HN 0.794 9.104 8.310 -0.000 0.000 0.464 3 S N 0.787 116.487 115.700 -0.000 0.000 2.550 3 S HA 0.789 5.258 4.470 -0.001 0.000 0.270 3 S C -2.108 172.491 174.600 -0.001 0.000 1.145 3 S CA -0.134 58.066 58.200 -0.001 0.000 0.852 3 S CB 1.383 64.582 63.200 -0.001 0.000 1.119 3 S HN 0.485 8.794 8.310 -0.000 0.000 0.465 4 G N 4.054 112.854 108.800 -0.001 0.000 2.693 4 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.290 4 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.290 4 G C -1.819 173.080 174.900 -0.001 0.000 1.378 4 G CA -0.107 44.993 45.100 -0.001 0.000 1.120 4 G HN 0.165 8.454 8.290 -0.001 0.000 0.609 5 S N 0.793 116.492 115.700 -0.001 0.000 2.600 5 S HA 0.205 4.675 4.470 -0.001 0.000 0.300 5 S C -0.114 174.485 174.600 -0.001 0.000 1.087 5 S CA -0.682 57.517 58.200 -0.001 0.000 0.965 5 S CB 1.441 64.641 63.200 -0.001 0.000 1.089 5 S HN -0.072 8.238 8.310 -0.001 0.000 0.496 6 S N 3.300 118.999 115.700 -0.001 0.000 2.745 6 S HA 0.169 4.639 4.470 -0.001 0.000 0.283 6 S C -1.315 173.284 174.600 -0.002 0.000 1.170 6 S CA 0.396 58.595 58.200 -0.002 0.000 1.119 6 S CB 0.225 63.424 63.200 -0.001 0.000 1.035 6 S HN 0.251 8.561 8.310 -0.001 0.000 0.483 7 G N 3.842 112.641 108.800 -0.002 0.000 2.269 7 G HA2 -0.025 3.933 3.960 -0.003 0.000 0.297 7 G HA3 -0.025 3.933 3.960 -0.003 0.000 0.297 7 G C -1.640 173.258 174.900 -0.002 0.000 1.340 7 G CA 0.242 45.341 45.100 -0.003 0.000 1.240 7 G HN -0.080 8.209 8.290 -0.002 0.000 0.596 8 E N 0.716 120.915 120.200 -0.003 0.000 2.378 8 E HA 0.826 5.175 4.350 -0.002 0.000 0.265 8 E C -0.424 176.174 176.600 -0.003 0.000 0.932 8 E CA -0.888 55.511 56.400 -0.002 0.000 0.795 8 E CB 2.812 32.511 29.700 -0.002 0.000 1.296 8 E HN 0.402 8.760 8.360 -0.003 0.000 0.438 9 L N -3.225 117.997 121.223 -0.002 0.000 2.409 9 L HA 0.650 4.986 4.340 -0.006 0.000 0.255 9 L C -1.373 175.498 176.870 0.001 0.000 1.027 9 L CA -0.824 54.015 54.840 -0.002 0.000 0.834 9 L CB 2.619 44.678 42.059 -0.001 0.000 1.426 9 L HN 0.097 8.327 8.230 -0.000 0.000 0.411 10 E N 1.298 121.498 120.200 0.000 0.000 2.028 10 E HA 0.316 4.670 4.350 0.008 0.000 0.266 10 E C -2.204 174.410 176.600 0.023 0.000 0.962 10 E CA -2.117 54.287 56.400 0.007 0.000 0.784 10 E CB 0.535 30.234 29.700 -0.001 0.000 1.114 10 E HN 0.174 8.531 8.360 -0.005 0.000 0.414 11 P HA -0.061 4.392 4.420 0.056 0.000 0.271 11 P C -0.097 177.242 177.300 0.064 0.000 1.218 11 P CA -0.249 62.878 63.100 0.045 0.000 0.780 11 P CB 0.540 32.255 31.700 0.027 0.000 0.901 12 G N 1.802 110.662 108.800 0.100 0.000 2.366 12 G HA2 -0.283 3.755 3.960 0.129 0.000 0.299 12 G HA3 -0.283 3.712 3.960 0.058 0.000 0.299 12 G C -0.621 174.375 174.900 0.160 0.000 1.020 12 G CA 0.299 45.468 45.100 0.115 0.000 1.026 12 G HN 0.230 8.586 8.290 0.109 0.000 0.512 13 A N -0.151 122.802 122.820 0.222 0.000 2.786 13 A HA 0.260 4.645 4.320 0.108 0.000 0.346 13 A C -1.731 175.928 177.584 0.125 0.000 1.265 13 A CA -0.593 51.522 52.037 0.130 0.000 0.858 13 A CB -0.232 18.784 19.000 0.027 0.000 1.118 13 A HN 0.037 8.345 8.150 0.263 0.000 0.482 14 F N 3.308 123.238 119.950 -0.033 0.000 2.366 14 F HA 0.083 4.585 4.527 -0.041 0.000 0.357 14 F C -0.540 175.230 175.800 -0.049 0.000 1.107 14 F CA -1.136 56.840 58.000 -0.040 0.000 1.208 14 F CB 0.289 39.267 39.000 -0.036 0.000 1.464 14 F HN 0.065 8.561 8.300 0.326 0.000 0.501 15 S N 4.560 120.258 115.700 -0.003 0.000 2.670 15 S HA -0.252 4.208 4.470 -0.016 0.000 0.308 15 S C 0.391 174.967 174.600 -0.040 0.000 1.232 15 S CA 0.395 58.576 58.200 -0.031 0.000 1.126 15 S CB 0.842 64.000 63.200 -0.071 0.000 0.897 15 S HN 0.154 8.414 8.310 -0.084 0.000 0.508 16 E N 5.657 125.825 120.200 -0.055 0.000 2.459 16 E HA -0.177 4.151 4.350 -0.036 0.000 0.264 16 E C -0.435 176.038 176.600 -0.212 0.000 1.055 16 E CA 0.825 57.161 56.400 -0.108 0.000 0.957 16 E CB 0.631 30.244 29.700 -0.146 0.000 0.952 16 E HN 0.100 8.435 8.360 -0.042 0.000 0.448 17 L N 3.675 124.784 121.223 -0.190 0.000 2.491 17 L HA 0.211 4.382 4.340 -0.282 0.000 0.267 17 L C -0.243 176.564 176.870 -0.105 0.000 0.971 17 L CA -0.782 53.952 54.840 -0.178 0.000 0.857 17 L CB 0.666 42.706 42.059 -0.032 0.000 1.226 17 L HN -0.049 8.114 8.230 -0.112 0.000 0.408 18 Y N 2.527 122.858 120.300 0.052 0.000 2.097 18 Y HA -0.253 4.322 4.550 0.041 0.000 0.282 18 Y C 0.690 176.619 175.900 0.049 0.000 1.152 18 Y CA 1.115 59.242 58.100 0.045 0.000 1.136 18 Y CB -0.201 38.282 38.460 0.037 0.000 0.975 18 Y HN 0.197 8.170 8.280 -0.512 0.000 0.498 19 Q N -0.319 119.609 119.800 0.212 0.000 2.340 19 Q HA 0.068 4.483 4.340 0.126 0.000 0.249 19 Q C 0.040 176.110 176.000 0.117 0.000 0.957 19 Q CA -0.341 55.547 55.803 0.140 0.000 0.882 19 Q CB 0.681 29.495 28.738 0.127 0.000 1.235 19 Q HN -0.329 8.076 8.270 0.226 0.000 0.439 20 R N 1.400 121.952 120.500 0.086 0.000 2.389 20 R HA -0.023 4.382 4.340 0.108 0.000 0.295 20 R C -0.176 176.175 176.300 0.085 0.000 1.075 20 R CA -0.363 55.786 56.100 0.082 0.000 1.005 20 R CB 0.196 30.520 30.300 0.041 0.000 0.987 20 R HN 0.174 8.486 8.270 0.069 0.000 0.452 21 Y N 5.790 126.098 120.300 0.013 0.000 2.584 21 Y HA -0.130 4.435 4.550 0.026 0.000 0.351 21 Y C -0.770 175.106 175.900 -0.040 0.000 1.030 21 Y CA 0.485 58.596 58.100 0.018 0.000 1.332 21 Y CB 0.561 39.057 38.460 0.060 0.000 1.148 21 Y HN 0.375 8.806 8.280 0.252 0.000 0.528 22 R N 5.504 125.661 120.500 -0.573 0.000 2.881 22 R HA 0.292 4.377 4.340 -0.425 0.000 0.331 22 R C -2.443 173.508 176.300 -0.582 0.000 1.207 22 R CA -1.181 54.625 56.100 -0.490 0.000 1.265 22 R CB 0.257 30.409 30.300 -0.247 0.000 1.351 22 R HN -0.194 7.694 8.270 -0.638 0.000 0.613 23 H N -0.009 118.606 119.070 -0.758 0.000 2.623 23 H HA 0.116 4.564 4.556 -0.181 0.000 0.299 23 H C -0.469 174.775 175.328 -0.141 0.000 1.052 23 H CA -1.335 54.462 56.048 -0.419 0.000 1.231 23 H CB 0.461 29.925 29.762 -0.496 0.000 1.389 23 H HN -0.412 6.964 8.280 -1.506 0.000 0.469 24 C N 6.649 126.047 119.300 0.163 0.000 2.409 24 C HA -0.231 4.463 4.460 0.213 -0.105 0.398 24 C C -0.056 175.061 174.990 0.211 0.000 1.507 24 C CA 1.052 60.207 59.018 0.228 0.000 1.460 24 C CB -1.210 26.723 27.740 0.321 0.000 2.472 24 C HN 0.693 9.029 8.230 0.177 0.000 0.614 25 D N 7.691 128.231 120.400 0.233 0.000 2.563 25 D HA 0.056 4.816 4.640 0.200 0.000 0.237 25 D C -0.674 175.773 176.300 0.244 0.000 1.282 25 D CA -0.333 53.814 54.000 0.245 0.000 0.816 25 D CB 1.039 42.022 40.800 0.304 0.000 1.066 25 D HN 0.193 8.701 8.370 0.229 0.000 0.501 26 A N 0.273 123.217 122.820 0.207 0.000 2.366 26 A HA 0.032 4.479 4.320 0.212 0.000 0.250 26 A C -0.946 176.729 177.584 0.152 0.000 1.099 26 A CA -0.938 51.204 52.037 0.175 0.000 0.794 26 A CB -0.731 18.343 19.000 0.123 0.000 1.056 26 A HN -0.740 7.472 8.150 0.205 0.060 0.499 27 P HA -0.075 4.409 4.420 0.107 0.000 0.216 27 P C -0.951 176.401 177.300 0.086 0.000 1.153 27 P CA 1.161 64.326 63.100 0.108 0.000 0.844 27 P CB 0.688 32.449 31.700 0.102 0.000 0.787 28 I N -1.813 118.806 120.570 0.083 0.000 2.619 28 I HA 0.199 4.405 4.170 0.061 0.000 0.292 28 I C -2.115 174.045 176.117 0.071 0.000 1.100 28 I CA -2.185 59.156 61.300 0.068 0.000 1.043 28 I CB 2.034 40.069 38.000 0.058 0.000 1.239 28 I HN -0.586 7.678 8.210 0.089 0.000 0.420 29 C N 4.702 124.034 119.300 0.052 0.000 2.456 29 C HA 0.302 4.791 4.460 0.047 0.000 0.325 29 C C 0.230 175.232 174.990 0.021 0.000 1.217 29 C CA -0.578 58.457 59.018 0.028 0.000 1.687 29 C CB 0.216 27.953 27.740 -0.005 0.000 2.270 29 C HN 0.376 8.632 8.230 0.043 0.000 0.499 30 L N 2.431 123.684 121.223 0.049 0.000 2.577 30 L HA 0.326 4.686 4.340 0.034 0.000 0.225 30 L C -0.305 176.523 176.870 -0.071 0.000 1.053 30 L CA -0.512 54.371 54.840 0.073 0.000 0.866 30 L CB 0.943 43.150 42.059 0.247 0.000 1.132 30 L HN 0.068 8.344 8.230 0.076 0.000 0.486 31 Y N 1.477 121.481 120.300 -0.494 0.000 2.745 31 Y HA -0.281 3.625 4.550 -1.074 0.000 0.335 31 Y C 1.471 177.077 175.900 -0.489 0.000 1.212 31 Y CA 0.248 57.817 58.100 -0.885 0.000 1.535 31 Y CB 0.556 38.256 38.460 -1.267 0.000 1.220 31 Y HN -0.387 7.787 8.280 -0.177 0.000 0.531 32 E N 6.633 126.432 120.200 -0.668 0.000 2.164 32 E HA -0.539 3.631 4.350 -0.299 0.000 0.206 32 E C 0.955 177.315 176.600 -0.401 0.000 1.032 32 E CA 2.940 59.062 56.400 -0.462 0.000 0.832 32 E CB -0.007 29.415 29.700 -0.462 0.000 0.742 32 E HN 0.478 8.374 8.360 -0.773 0.000 0.460 33 Q N -3.996 115.471 119.800 -0.554 0.000 2.079 33 Q HA -0.177 4.024 4.340 -0.232 0.000 0.200 33 Q C 0.679 176.601 176.000 -0.129 0.000 0.974 33 Q CA 0.780 56.417 55.803 -0.276 0.000 0.840 33 Q CB -0.014 28.608 28.738 -0.193 0.000 0.898 33 Q HN -0.021 7.617 8.270 -1.039 0.009 0.430 34 G N -0.702 108.037 108.800 -0.100 0.000 2.361 34 G HA2 -0.337 3.560 3.960 -0.104 0.000 0.294 34 G HA3 -0.337 3.583 3.960 -0.066 0.000 0.294 34 G C -1.168 173.740 174.900 0.015 0.000 1.004 34 G CA 0.783 45.849 45.100 -0.058 0.000 0.870 34 G HN -0.092 8.025 8.290 -0.123 0.099 0.510 35 R N -2.717 117.789 120.500 0.010 0.000 2.981 35 R HA 0.144 4.499 4.340 0.024 0.000 0.228 35 R C -0.061 176.168 176.300 -0.120 0.000 1.421 35 R CA -1.835 54.255 56.100 -0.016 0.000 1.073 35 R CB 1.924 32.199 30.300 -0.042 0.000 1.568 35 R HN -0.733 7.518 8.270 0.019 0.031 0.514 36 D N -0.771 119.554 120.400 -0.125 0.000 2.977 36 D HA -0.030 4.512 4.640 -0.162 0.000 0.241 36 D C -1.151 174.894 176.300 -0.424 0.000 1.206 36 D CA -0.380 53.505 54.000 -0.192 0.000 0.902 36 D CB -2.039 38.700 40.800 -0.101 0.000 1.131 36 D HN 0.220 8.562 8.370 -0.047 0.000 0.447 37 S N -0.058 115.145 115.700 -0.828 0.000 2.454 37 S HA 0.353 4.626 4.470 -0.329 0.000 0.306 37 S C -2.041 171.860 174.600 -1.166 0.000 1.100 37 S CA -0.083 57.731 58.200 -0.643 0.000 1.087 37 S CB 2.282 65.333 63.200 -0.248 0.000 1.019 37 S HN -0.188 7.540 8.310 -0.770 0.121 0.480 38 F N 0.939 120.833 119.950 -0.094 0.000 2.662 38 F HA 0.526 5.121 4.527 -0.077 -0.114 0.312 38 F C -0.450 175.333 175.800 -0.028 0.000 1.113 38 F CA -1.227 56.722 58.000 -0.086 0.000 0.951 38 F CB 3.853 42.766 39.000 -0.144 0.000 1.344 38 F HN 0.127 8.414 8.300 -0.022 0.000 0.462 39 E N 0.421 120.742 120.200 0.201 0.000 2.285 39 E HA 0.217 4.631 4.350 0.106 0.000 0.254 39 E C -0.004 176.654 176.600 0.096 0.000 1.011 39 E CA -1.276 55.201 56.400 0.128 0.000 0.873 39 E CB 1.657 31.435 29.700 0.130 0.000 1.229 39 E HN 0.198 8.597 8.360 0.249 0.111 0.422 40 D N -0.651 119.787 120.400 0.065 0.000 2.194 40 D HA -0.162 4.498 4.640 0.033 0.000 0.204 40 D C 0.123 176.440 176.300 0.028 0.000 0.964 40 D CA 1.688 55.711 54.000 0.039 0.000 0.846 40 D CB 0.676 41.495 40.800 0.032 0.000 0.962 40 D HN 0.207 8.616 8.370 0.065 0.000 0.490 41 E N -0.727 119.493 120.200 0.034 0.000 2.287 41 E HA 0.227 4.580 4.350 0.005 0.000 0.274 41 E C -1.514 175.094 176.600 0.013 0.000 0.896 41 E CA -0.232 56.178 56.400 0.016 0.000 0.788 41 E CB 1.649 31.356 29.700 0.011 0.000 1.244 41 E HN -0.425 7.964 8.360 0.048 0.000 0.408 42 G N 1.673 110.461 108.800 -0.020 0.000 2.361 42 G HA2 0.013 3.921 3.960 -0.087 0.000 0.305 42 G HA3 0.013 3.950 3.960 -0.038 0.000 0.305 42 G C -1.099 173.707 174.900 -0.157 0.000 1.367 42 G CA -0.350 44.707 45.100 -0.072 0.000 0.951 42 G HN -0.273 8.002 8.290 -0.026 0.000 0.615 43 R N -1.973 118.311 120.500 -0.359 0.000 2.127 43 R HA -0.219 3.923 4.340 -0.329 0.000 0.238 43 R C 0.385 176.430 176.300 -0.426 0.000 1.134 43 R CA 1.919 57.703 56.100 -0.525 0.000 0.975 43 R CB 0.086 29.851 30.300 -0.892 0.000 0.865 43 R HN 0.299 8.340 8.270 -0.382 0.000 0.447 44 W N -4.099 117.193 121.300 -0.014 0.000 3.285 44 W HA 0.164 4.883 4.660 0.097 0.000 0.426 44 W C -1.607 174.979 176.519 0.113 0.000 0.957 44 W CA -2.581 54.758 57.345 -0.010 0.000 1.932 44 W CB -1.368 27.881 29.460 -0.352 0.000 0.961 44 W HN -0.090 7.781 8.180 -0.477 0.023 0.832 45 R N -1.058 119.556 120.500 0.190 0.000 2.265 45 R HA 0.331 4.915 4.340 0.156 -0.151 0.319 45 R C -0.424 175.820 176.300 -0.093 0.000 1.006 45 R CA -1.693 54.461 56.100 0.089 0.000 0.880 45 R CB 1.380 31.680 30.300 -0.000 0.000 1.077 45 R HN -0.866 7.332 8.270 0.074 0.116 0.454 46 L N 4.939 125.945 121.223 -0.362 0.000 2.654 46 L HA -0.151 3.171 4.340 -1.697 0.000 0.271 46 L C -1.277 175.304 176.870 -0.482 0.000 1.169 46 L CA 1.064 55.294 54.840 -1.017 0.000 0.947 46 L CB 0.220 41.602 42.059 -1.129 0.000 1.232 46 L HN 0.360 8.514 8.230 -0.127 0.000 0.486 47 I N 8.189 128.498 120.570 -0.435 0.000 2.354 47 I HA 0.167 4.283 4.170 -0.090 0.000 0.292 47 I C -1.462 174.669 176.117 0.023 0.000 0.989 47 I CA -0.909 60.285 61.300 -0.177 0.000 1.188 47 I CB 1.485 39.368 38.000 -0.194 0.000 1.342 47 I HN 0.782 8.527 8.210 -0.586 0.113 0.457 48 L N 6.065 127.414 121.223 0.210 0.000 2.322 48 L HA 0.638 5.500 4.340 0.506 -0.218 0.279 48 L C 0.169 177.301 176.870 0.436 0.000 1.036 48 L CA -1.758 53.306 54.840 0.372 0.000 0.807 48 L CB 2.284 44.448 42.059 0.176 0.000 1.226 48 L HN 0.120 8.427 8.230 0.128 0.000 0.433 49 C N 2.043 121.507 119.300 0.273 0.000 2.740 49 C HA -0.137 4.049 4.460 -0.827 -0.222 0.399 49 C C 1.442 176.364 174.990 -0.113 0.000 1.257 49 C CA 0.778 59.604 59.018 -0.321 0.000 1.844 49 C CB 0.903 28.378 27.740 -0.441 0.000 2.682 49 C HN -0.084 8.400 8.230 0.424 0.000 0.661 50 A N 5.890 128.596 122.820 -0.189 0.000 1.942 50 A HA 0.055 4.355 4.320 -0.033 0.000 0.209 50 A C 0.849 178.377 177.584 -0.093 0.000 1.214 50 A CA 1.626 53.610 52.037 -0.089 0.000 0.686 50 A CB 0.447 19.404 19.000 -0.073 0.000 0.871 50 A HN 0.213 8.155 8.150 -0.347 0.000 0.460 51 T N 0.705 115.174 114.554 -0.142 0.000 2.564 51 T HA -0.274 4.027 4.350 -0.082 0.000 0.259 51 T C 1.231 175.902 174.700 -0.049 0.000 1.087 51 T CA 3.153 65.192 62.100 -0.102 0.000 1.184 51 T CB 0.347 69.137 68.868 -0.130 0.000 0.864 51 T HN -0.311 7.798 8.240 -0.218 0.000 0.403 52 C N -3.057 116.226 119.300 -0.028 0.000 2.527 52 C HA 0.342 4.878 4.460 0.126 0.000 0.280 52 C C 0.550 175.599 174.990 0.100 0.000 1.353 52 C CA -0.642 58.441 59.018 0.109 0.000 1.749 52 C CB 1.209 29.067 27.740 0.198 0.000 2.088 52 C HN -0.036 8.135 8.230 -0.099 0.000 0.508 53 G N 3.599 112.415 108.800 0.025 0.000 2.326 53 G HA2 -0.316 3.776 3.960 0.048 0.000 0.286 53 G HA3 -0.316 3.681 3.960 0.062 0.000 0.286 53 G C -0.585 174.388 174.900 0.122 0.000 1.096 53 G CA 0.610 45.748 45.100 0.063 0.000 1.003 53 G HN -0.387 7.871 8.290 -0.054 0.000 0.503 54 S N -1.502 114.282 115.700 0.141 0.000 2.807 54 S HA 0.122 4.661 4.470 0.115 0.000 0.247 54 S C 0.132 174.865 174.600 0.221 0.000 1.078 54 S CA 0.213 58.494 58.200 0.135 0.000 0.867 54 S CB 2.150 65.384 63.200 0.057 0.000 0.797 54 S HN -0.454 7.918 8.310 0.104 0.000 0.515 55 H N 1.461 120.596 119.070 0.107 0.000 2.679 55 H HA -0.067 4.716 4.556 0.378 0.000 0.369 55 H C -1.063 174.625 175.328 0.600 0.000 1.178 55 H CA 0.698 56.982 56.048 0.394 0.000 1.419 55 H CB 1.043 31.047 29.762 0.403 0.000 1.458 55 H HN -0.305 8.246 8.280 0.452 0.000 0.605 56 G N -1.604 107.598 108.800 0.670 0.000 2.668 56 G HA2 0.373 4.707 3.960 0.212 0.000 0.284 56 G HA3 0.373 4.509 3.960 0.046 -0.149 0.284 56 G C -2.650 172.203 174.900 -0.079 0.000 1.456 56 G CA 0.093 45.306 45.100 0.190 0.000 1.214 56 G HN 0.288 9.057 8.290 0.798 0.000 0.568 57 T N 3.695 118.053 114.554 -0.326 0.000 2.762 57 T HA 0.480 4.754 4.350 -0.126 0.000 0.301 57 T C -1.001 173.480 174.700 -0.365 0.000 1.299 57 T CA -1.922 60.017 62.100 -0.268 0.000 1.005 57 T CB 2.115 70.918 68.868 -0.109 0.000 1.377 57 T HN 0.176 8.149 8.240 -0.444 0.000 0.504 58 H N 1.841 120.989 119.070 0.130 0.000 2.540 58 H HA -0.121 4.701 4.556 0.220 -0.133 0.383 58 H C 0.659 175.913 175.328 -0.122 0.000 1.859 58 H CA 2.489 58.635 56.048 0.163 0.000 1.451 58 H CB 0.254 30.229 29.762 0.356 0.000 1.584 58 H HN 0.509 9.001 8.280 0.353 0.000 0.575 59 R N -1.477 119.052 120.500 0.049 0.000 2.048 59 R HA -0.114 4.112 4.340 -0.191 0.000 0.221 59 R C 1.273 177.515 176.300 -0.096 0.000 1.174 59 R CA 2.218 58.254 56.100 -0.107 0.000 0.971 59 R CB 0.575 30.801 30.300 -0.124 0.000 0.863 59 R HN -0.187 8.180 8.270 0.161 0.000 0.439 60 D N -0.772 119.564 120.400 -0.107 0.000 2.264 60 D HA -0.140 4.449 4.640 -0.084 0.000 0.208 60 D C 1.848 178.160 176.300 0.020 0.000 0.966 60 D CA 2.893 56.842 54.000 -0.087 0.000 0.864 60 D CB -0.252 40.427 40.800 -0.202 0.000 0.933 60 D HN -0.407 7.857 8.370 -0.177 0.000 0.499 61 C N -1.746 117.611 119.300 0.096 0.000 2.440 61 C HA -0.120 4.503 4.460 0.118 -0.093 0.278 61 C C 1.109 176.130 174.990 0.051 0.000 1.295 61 C CA 1.870 60.958 59.018 0.117 0.000 1.738 61 C CB -1.696 26.169 27.740 0.209 0.000 1.987 61 C HN 0.222 8.498 8.230 0.140 0.038 0.492 62 S N -1.481 114.192 115.700 -0.045 0.000 2.754 62 S HA -0.108 4.359 4.470 -0.005 0.000 0.223 62 S C -0.700 173.903 174.600 0.005 0.000 0.951 62 S CA -0.006 58.139 58.200 -0.090 0.000 0.954 62 S CB -0.957 61.958 63.200 -0.476 0.000 0.780 62 S HN -0.535 7.633 8.310 -0.080 0.094 0.509 63 S N -0.197 115.515 115.700 0.018 0.000 3.628 63 S HA -0.397 4.089 4.470 0.026 0.000 0.373 63 S C -0.604 174.019 174.600 0.038 0.000 0.968 63 S CA 1.390 59.611 58.200 0.035 0.000 1.215 63 S CB -1.563 61.672 63.200 0.058 0.000 0.912 63 S HN -0.519 7.579 8.310 0.017 0.222 0.495 64 L N -1.346 119.883 121.223 0.010 0.000 2.492 64 L HA 0.221 4.598 4.340 0.062 0.000 0.263 64 L C -0.280 176.594 176.870 0.007 0.000 1.062 64 L CA -1.049 53.807 54.840 0.027 0.000 0.817 64 L CB 1.273 43.341 42.059 0.016 0.000 1.441 64 L HN -0.813 7.406 8.230 -0.019 0.000 0.493 65 R N -0.898 119.609 120.500 0.013 0.000 2.643 65 R HA 0.306 4.642 4.340 -0.007 0.000 0.272 65 R C -0.347 175.942 176.300 -0.018 0.000 0.995 65 R CA -2.173 53.926 56.100 -0.001 0.000 1.032 65 R CB 0.026 30.332 30.300 0.010 0.000 1.126 65 R HN 0.145 8.433 8.270 0.031 0.000 0.505 66 P HA -0.049 4.335 4.420 -0.060 0.000 0.239 66 P C -1.041 176.242 177.300 -0.028 0.000 1.184 66 P CA 1.052 64.128 63.100 -0.041 0.000 0.760 66 P CB 0.350 32.025 31.700 -0.042 0.000 0.884 67 N N -2.779 115.913 118.700 -0.013 0.000 2.517 67 N HA 0.056 4.790 4.740 -0.010 0.000 0.285 67 N C -1.547 173.966 175.510 0.005 0.000 1.528 67 N CA -0.606 52.441 53.050 -0.006 0.000 0.892 67 N CB 0.360 38.844 38.487 -0.004 0.000 1.356 67 N HN -0.310 7.977 8.380 -0.009 0.087 0.495 68 S N 0.891 116.597 115.700 0.011 0.000 2.499 68 S HA 0.137 4.625 4.470 0.030 0.000 0.279 68 S C 0.607 175.228 174.600 0.034 0.000 1.219 68 S CA -0.396 57.822 58.200 0.031 0.000 1.062 68 S CB 0.619 63.849 63.200 0.051 0.000 0.978 68 S HN -0.525 7.786 8.310 0.002 0.000 0.489 69 K N 5.954 126.376 120.400 0.036 0.000 1.980 69 K HA -0.077 4.257 4.320 0.024 0.000 0.208 69 K C 0.309 176.941 176.600 0.053 0.000 1.043 69 K CA 1.463 57.770 56.287 0.033 0.000 0.938 69 K CB 0.421 32.935 32.500 0.023 0.000 0.724 69 K HN 0.392 8.663 8.250 0.035 0.000 0.438 70 K N -2.846 117.596 120.400 0.070 0.000 2.443 70 K HA 0.119 4.514 4.320 0.125 0.000 0.251 70 K C -1.925 174.777 176.600 0.170 0.000 0.972 70 K CA -0.783 55.566 56.287 0.104 0.000 0.833 70 K CB 2.662 35.194 32.500 0.053 0.000 1.317 70 K HN -0.329 7.956 8.250 0.058 0.000 0.441 71 W N 2.226 123.521 121.300 -0.009 0.000 2.761 71 W HA 0.300 4.957 4.660 -0.005 0.000 0.340 71 W C -2.517 173.996 176.519 -0.009 0.000 1.072 71 W CA -0.418 56.925 57.345 -0.005 0.000 1.215 71 W CB 2.638 32.101 29.460 0.004 0.000 1.420 71 W HN 0.427 8.800 8.180 0.321 0.000 0.519 72 E N 3.893 123.431 120.200 -1.103 0.000 2.212 72 E HA 0.176 3.863 4.350 -1.105 0.000 0.268 72 E C -0.893 174.765 176.600 -1.571 0.000 0.902 72 E CA -1.805 53.890 56.400 -1.175 0.000 0.779 72 E CB 3.515 32.896 29.700 -0.531 0.000 1.172 72 E HN -0.090 7.816 8.360 -0.757 0.000 0.409 73 C N 2.166 120.687 119.300 -1.299 0.000 2.835 73 C HA -0.095 4.079 4.460 -0.476 0.000 0.340 73 C C 1.150 175.900 174.990 -0.399 0.000 1.387 73 C CA -0.751 57.785 59.018 -0.804 0.000 2.196 73 C CB 1.171 28.180 27.740 -1.218 0.000 2.473 73 C HN 0.133 7.692 8.230 -1.118 0.000 0.757 74 N N 1.524 120.128 118.700 -0.160 0.000 2.047 74 N HA -0.432 4.300 4.740 -0.014 0.000 0.193 74 N C 0.826 176.274 175.510 -0.102 0.000 1.055 74 N CA 2.980 56.005 53.050 -0.042 0.000 0.847 74 N CB -0.079 38.456 38.487 0.080 0.000 1.038 74 N HN 0.456 8.789 8.380 -0.077 0.000 0.427 75 E N -3.278 116.859 120.200 -0.105 0.000 2.236 75 E HA -0.281 4.043 4.350 -0.043 0.000 0.205 75 E C 0.631 177.158 176.600 -0.122 0.000 1.028 75 E CA 2.251 58.597 56.400 -0.089 0.000 0.827 75 E CB -0.821 28.835 29.700 -0.073 0.000 0.735 75 E HN 0.209 8.525 8.360 -0.074 0.000 0.470 76 C N -1.775 117.405 119.300 -0.200 0.000 2.522 76 C HA -0.010 4.370 4.460 -0.133 0.000 0.280 76 C C 0.717 175.621 174.990 -0.143 0.000 1.303 76 C CA 0.870 59.779 59.018 -0.183 0.000 1.709 76 C CB -0.112 27.468 27.740 -0.267 0.000 2.071 76 C HN -0.632 7.389 8.230 -0.285 0.038 0.492 77 L N -0.498 120.632 121.223 -0.156 0.000 2.483 77 L HA 0.032 4.310 4.340 -0.103 0.000 0.276 77 L C -1.449 175.388 176.870 -0.056 0.000 1.213 77 L CA -0.831 53.949 54.840 -0.101 0.000 0.843 77 L CB -0.022 41.990 42.059 -0.080 0.000 1.107 77 L HN -0.401 7.642 8.230 -0.202 0.066 0.487 78 P HA -0.016 4.390 4.420 -0.024 0.000 0.264 78 P C -1.813 175.482 177.300 -0.009 0.000 1.537 78 P CA -0.180 62.907 63.100 -0.022 0.000 1.189 78 P CB -1.654 30.035 31.700 -0.017 0.000 1.687 79 A N 4.798 127.615 122.820 -0.007 0.000 2.294 79 A HA 0.220 4.547 4.320 0.012 0.000 0.316 79 A C -0.553 177.034 177.584 0.006 0.000 1.359 79 A CA -1.145 50.895 52.037 0.006 0.000 0.956 79 A CB 0.481 19.488 19.000 0.012 0.000 1.155 79 A HN -0.344 7.797 8.150 -0.014 0.000 0.544 80 S N 4.797 120.501 115.700 0.008 0.000 2.714 80 S HA -0.187 4.285 4.470 0.004 0.000 0.318 80 S C 0.363 174.968 174.600 0.009 0.000 1.219 80 S CA 1.333 59.537 58.200 0.007 0.000 1.175 80 S CB 0.002 63.207 63.200 0.008 0.000 0.961 80 S HN 0.453 8.769 8.310 0.010 0.000 0.518 81 G N 4.650 113.454 108.800 0.006 0.000 2.733 81 G HA2 -0.161 3.802 3.960 0.005 0.000 0.686 81 G HA3 -0.161 3.804 3.960 0.009 0.000 0.686 81 G C -3.238 171.668 174.900 0.010 0.000 1.373 81 G CA -1.031 44.074 45.100 0.008 0.000 0.838 81 G HN -0.286 8.006 8.290 0.004 0.000 0.588 82 P HA 0.222 4.648 4.420 0.011 0.000 0.271 82 P C -0.487 176.824 177.300 0.018 0.000 1.216 82 P CA -1.151 61.956 63.100 0.012 0.000 0.776 82 P CB 1.123 32.828 31.700 0.009 0.000 0.881 83 S N 0.914 116.628 115.700 0.024 0.000 2.390 83 S HA -0.315 4.176 4.470 0.035 0.000 0.234 83 S C 1.003 175.619 174.600 0.027 0.000 1.063 83 S CA 2.319 60.538 58.200 0.032 0.000 1.108 83 S CB -0.045 63.180 63.200 0.041 0.000 0.975 83 S HN 0.234 8.558 8.310 0.023 0.000 0.442 84 S N 2.875 118.588 115.700 0.022 0.000 3.024 84 S HA -0.039 4.444 4.470 0.020 0.000 0.316 84 S C 0.187 174.796 174.600 0.015 0.000 1.197 84 S CA 0.004 58.215 58.200 0.018 0.000 1.097 84 S CB -0.856 62.352 63.200 0.015 0.000 1.471 84 S HN -0.277 8.048 8.310 0.021 -0.003 0.543 85 G N 0.000 108.810 108.800 0.017 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 85 G CA 0.000 45.108 45.100 0.014 0.000 0.502 85 G HN 0.000 8.302 8.290 0.019 0.000 0.925