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 2jz1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPLGQDVFL DYCQKLLEKF RYPWELMPLM YVILKDADAN IEEASRRIEE DATA SEQUENCE GQYVVNEYSR QHNLNIYDGG ELRNTTRQCG 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 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 1.006 116.709 115.700 0.006 0.000 3.436 2 S HA -0.183 4.296 4.470 0.015 0.000 0.393 2 S C -1.573 173.041 174.600 0.023 0.000 0.914 2 S CA -0.561 57.647 58.200 0.013 0.000 1.317 2 S CB 0.152 63.358 63.200 0.010 0.000 0.920 2 S HN 0.035 8.348 8.310 0.004 0.000 0.564 3 P HA -0.009 4.432 4.420 0.036 0.000 0.300 3 P C 0.748 178.073 177.300 0.041 0.000 1.294 3 P CA -0.332 62.787 63.100 0.032 0.000 0.757 3 P CB 0.862 32.577 31.700 0.025 0.000 1.377 4 L N -3.348 117.901 121.223 0.043 0.000 3.601 4 L HA -0.518 3.847 4.340 0.042 0.000 0.053 4 L C 2.425 179.333 176.870 0.063 0.000 4.292 4 L CA 2.844 57.711 54.840 0.046 0.000 0.729 4 L CB -1.686 40.395 42.059 0.037 0.000 3.467 4 L HN 0.273 8.526 8.230 0.040 0.000 0.777 5 G N -3.665 105.175 108.800 0.067 0.000 2.499 5 G HA2 -0.410 3.609 3.960 0.098 0.000 0.221 5 G HA3 -0.410 3.603 3.960 0.089 0.000 0.221 5 G C 0.327 175.308 174.900 0.134 0.000 1.109 5 G CA 1.818 46.976 45.100 0.095 0.000 0.749 5 G HN 0.164 8.477 8.290 0.055 0.009 0.568 6 Q N 0.191 120.058 119.800 0.112 0.000 2.187 6 Q HA -0.198 4.249 4.340 0.178 0.000 0.199 6 Q C 1.814 177.922 176.000 0.181 0.000 0.957 6 Q CA 2.601 58.490 55.803 0.144 0.000 0.857 6 Q CB 0.084 28.873 28.738 0.085 0.000 0.929 6 Q HN -0.618 7.522 8.270 0.082 0.179 0.453 7 D N 0.724 121.199 120.400 0.124 0.000 2.149 7 D HA -0.276 4.434 4.640 0.118 0.000 0.198 7 D C 2.425 178.784 176.300 0.098 0.000 0.990 7 D CA 3.604 57.668 54.000 0.106 0.000 0.839 7 D CB -0.254 40.585 40.800 0.065 0.000 0.948 7 D HN -0.139 8.171 8.370 0.098 0.118 0.460 8 V N -0.326 119.642 119.914 0.089 0.000 2.307 8 V HA -0.441 3.902 4.120 -0.116 -0.293 0.245 8 V C 1.193 177.321 176.094 0.057 0.000 1.045 8 V CA 4.176 66.472 62.300 -0.007 0.000 1.024 8 V CB -0.188 31.652 31.823 0.029 0.000 0.651 8 V HN -0.824 7.420 8.190 0.106 0.009 0.449 9 F N -0.721 119.303 119.950 0.123 0.000 2.225 9 F HA -0.453 4.295 4.527 0.368 0.000 0.302 9 F C 1.117 177.024 175.800 0.179 0.000 1.068 9 F CA 3.978 62.107 58.000 0.214 0.000 1.327 9 F CB 0.084 39.185 39.000 0.169 0.000 1.043 9 F HN -0.788 7.742 8.300 0.383 0.000 0.506 10 L N -4.274 117.126 121.223 0.294 0.000 2.209 10 L HA -0.340 4.166 4.340 0.277 0.000 0.207 10 L C 1.490 178.410 176.870 0.084 0.000 1.094 10 L CA 2.328 57.300 54.840 0.220 0.000 0.790 10 L CB -0.661 41.531 42.059 0.221 0.000 0.932 10 L HN -0.701 7.555 8.230 0.284 0.145 0.447 11 D N 0.896 121.273 120.400 -0.039 0.000 2.104 11 D HA -0.233 4.521 4.640 -0.050 -0.144 0.194 11 D C 2.619 178.812 176.300 -0.178 0.000 0.994 11 D CA 3.516 57.421 54.000 -0.157 0.000 0.830 11 D CB -0.719 39.878 40.800 -0.337 0.000 0.959 11 D HN 0.105 8.319 8.370 -0.036 0.134 0.452 12 Y N -1.458 118.807 120.300 -0.058 0.000 2.145 12 Y HA -0.310 4.206 4.550 -0.057 0.000 0.286 12 Y C 2.203 178.049 175.900 -0.089 0.000 1.145 12 Y CA 3.512 61.547 58.100 -0.108 0.000 1.148 12 Y CB -0.607 37.708 38.460 -0.243 0.000 0.981 12 Y HN -0.438 7.573 8.280 -0.449 0.000 0.507 13 C N -0.787 118.534 119.300 0.035 0.000 2.401 13 C HA -0.537 3.926 4.460 0.005 0.000 0.276 13 C C 2.068 177.118 174.990 0.100 0.000 1.233 13 C CA 4.983 64.026 59.018 0.042 0.000 1.753 13 C CB -0.280 27.516 27.740 0.094 0.000 2.029 13 C HN -0.441 7.783 8.230 -0.011 0.000 0.478 14 Q N -0.696 119.177 119.800 0.122 0.000 2.002 14 Q HA -0.443 4.032 4.340 0.225 0.000 0.204 14 Q C 2.512 178.607 176.000 0.159 0.000 0.988 14 Q CA 3.327 59.234 55.803 0.173 0.000 0.843 14 Q CB -0.022 28.814 28.738 0.163 0.000 0.908 14 Q HN 0.188 8.320 8.270 0.100 0.198 0.420 15 K N -0.016 120.461 120.400 0.128 0.000 2.015 15 K HA -0.391 4.004 4.320 0.125 0.000 0.216 15 K C 2.551 179.267 176.600 0.192 0.000 1.052 15 K CA 3.327 59.697 56.287 0.139 0.000 0.937 15 K CB -0.290 32.287 32.500 0.129 0.000 0.719 15 K HN -0.652 7.658 8.250 0.100 0.000 0.446 16 L N -2.588 118.749 121.223 0.190 0.000 2.270 16 L HA -0.302 4.248 4.340 0.350 0.000 0.217 16 L C 2.202 179.262 176.870 0.317 0.000 1.107 16 L CA 3.016 57.999 54.840 0.239 0.000 0.772 16 L CB -0.326 41.787 42.059 0.089 0.000 0.902 16 L HN -0.335 7.986 8.230 0.152 0.000 0.439 17 L N -1.217 120.162 121.223 0.260 0.000 2.071 17 L HA -0.294 4.292 4.340 0.411 0.000 0.201 17 L C 1.066 178.110 176.870 0.291 0.000 1.076 17 L CA 3.438 58.464 54.840 0.311 0.000 0.755 17 L CB -0.020 42.188 42.059 0.247 0.000 0.915 17 L HN 0.100 8.259 8.230 0.207 0.195 0.445 18 E N -0.574 119.757 120.200 0.219 0.000 2.051 18 E HA -0.406 4.030 4.350 0.143 0.000 0.192 18 E C 2.985 179.649 176.600 0.108 0.000 0.991 18 E CA 3.064 59.553 56.400 0.148 0.000 0.799 18 E CB -0.489 29.279 29.700 0.113 0.000 0.748 18 E HN 0.292 8.777 8.360 0.209 0.000 0.449 19 K N -0.470 120.010 120.400 0.133 0.000 2.020 19 K HA -0.292 4.007 4.320 -0.034 0.000 0.212 19 K C 1.376 177.910 176.600 -0.110 0.000 1.050 19 K CA 2.940 59.239 56.287 0.021 0.000 0.929 19 K CB 0.033 32.579 32.500 0.077 0.000 0.714 19 K HN 0.181 8.537 8.250 0.177 0.000 0.443 20 F N -6.087 113.813 119.950 -0.083 0.000 2.811 20 F HA -0.042 4.338 4.527 -0.244 0.000 0.301 20 F C -1.016 174.530 175.800 -0.423 0.000 1.151 20 F CA 0.355 58.171 58.000 -0.307 0.000 1.412 20 F CB 0.282 39.015 39.000 -0.446 0.000 1.113 20 F HN -0.876 7.755 8.300 0.551 0.000 0.579 21 R N -5.153 115.324 120.500 -0.039 0.000 3.416 21 R HA -0.463 3.946 4.340 0.050 -0.038 0.263 21 R C -0.717 175.585 176.300 0.004 0.000 1.053 21 R CA 0.700 56.790 56.100 -0.016 0.000 0.705 21 R CB -2.973 27.294 30.300 -0.055 0.000 1.124 21 R HN -0.022 8.082 8.270 0.040 0.190 0.444 22 Y N -0.708 119.694 120.300 0.169 0.000 2.301 22 Y HA 0.075 4.699 4.550 0.123 0.000 0.328 22 Y C -1.127 174.850 175.900 0.129 0.000 1.242 22 Y CA -1.764 56.414 58.100 0.131 0.000 1.323 22 Y CB 0.285 38.804 38.460 0.100 0.000 1.266 22 Y HN -0.188 8.111 8.280 0.212 0.109 0.527 23 P HA -0.066 4.495 4.420 0.234 0.000 0.274 23 P C -0.033 177.430 177.300 0.271 0.000 1.264 23 P CA -0.763 62.484 63.100 0.244 0.000 0.795 23 P CB 0.850 32.660 31.700 0.184 0.000 1.064 24 W N -0.194 121.153 121.300 0.078 0.000 2.800 24 W HA -0.133 4.570 4.660 0.071 0.000 0.249 24 W C 0.494 177.039 176.519 0.044 0.000 1.294 24 W CA 2.065 59.447 57.345 0.061 0.000 1.402 24 W CB 0.415 29.902 29.460 0.046 0.000 1.126 24 W HN 0.248 8.657 8.180 0.382 0.000 0.652 25 E N -1.018 119.162 120.200 -0.034 0.000 2.435 25 E HA -0.121 4.094 4.350 -0.225 0.000 0.195 25 E C 0.103 176.580 176.600 -0.206 0.000 1.029 25 E CA 1.355 57.669 56.400 -0.144 0.000 0.865 25 E CB -0.502 29.186 29.700 -0.021 0.000 0.833 25 E HN 0.003 8.379 8.360 0.107 0.048 0.510 26 L N -0.348 120.763 121.223 -0.187 0.000 2.737 26 L HA 0.187 4.402 4.340 -0.208 0.000 0.236 26 L C 0.445 177.166 176.870 -0.249 0.000 1.219 26 L CA -1.142 53.566 54.840 -0.221 0.000 1.021 26 L CB -0.534 41.359 42.059 -0.275 0.000 1.291 26 L HN -0.795 7.324 8.230 -0.115 0.042 0.470 27 M N 1.241 120.630 119.600 -0.351 0.000 2.200 27 M HA 0.015 4.354 4.480 -0.234 0.000 0.265 27 M C -1.126 175.078 176.300 -0.160 0.000 1.066 27 M CA 3.257 58.358 55.300 -0.332 0.000 1.127 27 M CB -2.771 29.436 32.600 -0.656 0.000 1.379 27 M HN -0.469 7.461 8.290 -0.450 0.090 0.420 28 P HA -0.151 4.202 4.420 -0.112 0.000 0.221 28 P C 1.231 178.538 177.300 0.012 0.000 1.145 28 P CA 2.463 65.506 63.100 -0.096 0.000 0.795 28 P CB -0.788 30.828 31.700 -0.139 0.000 0.775 29 L N -3.235 117.954 121.223 -0.057 0.000 2.084 29 L HA -0.111 4.218 4.340 -0.018 0.000 0.202 29 L C 1.834 178.686 176.870 -0.030 0.000 1.074 29 L CA 2.573 57.377 54.840 -0.060 0.000 0.757 29 L CB -0.243 41.717 42.059 -0.165 0.000 0.918 29 L HN -1.034 7.087 8.230 -0.121 0.037 0.444 30 M N -3.018 116.545 119.600 -0.062 0.000 2.426 30 M HA -0.398 4.030 4.480 -0.086 0.000 0.261 30 M C 2.549 178.885 176.300 0.061 0.000 1.068 30 M CA 1.787 57.065 55.300 -0.036 0.000 1.066 30 M CB -1.649 30.937 32.600 -0.022 0.000 1.399 30 M HN -0.689 7.536 8.290 -0.109 0.000 0.449 31 Y N 1.311 121.625 120.300 0.023 0.000 2.176 31 Y HA -0.221 4.537 4.550 0.346 0.000 0.291 31 Y C 1.526 177.546 175.900 0.200 0.000 1.122 31 Y CA 3.927 62.145 58.100 0.197 0.000 1.128 31 Y CB 0.089 38.627 38.460 0.131 0.000 1.005 31 Y HN -0.471 7.836 8.280 0.202 0.095 0.509 32 V N 0.334 120.361 119.914 0.189 0.000 2.255 32 V HA -0.547 3.547 4.120 -0.043 0.000 0.247 32 V C 1.976 178.050 176.094 -0.033 0.000 1.051 32 V CA 4.740 67.065 62.300 0.042 0.000 1.018 32 V CB -0.403 31.476 31.823 0.092 0.000 0.641 32 V HN -0.810 7.574 8.190 0.324 0.000 0.445 33 I N -1.391 119.162 120.570 -0.028 0.000 2.053 33 I HA -0.638 3.502 4.170 -0.049 0.000 0.236 33 I C 1.918 177.995 176.117 -0.066 0.000 1.038 33 I CA 4.076 65.343 61.300 -0.055 0.000 1.304 33 I CB -0.552 37.400 38.000 -0.080 0.000 1.023 33 I HN -0.437 7.766 8.210 -0.011 0.000 0.395 34 L N -1.356 119.811 121.223 -0.093 0.000 2.043 34 L HA -0.411 3.838 4.340 -0.152 0.000 0.212 34 L C 1.855 178.706 176.870 -0.031 0.000 1.075 34 L CA 2.929 57.679 54.840 -0.150 0.000 0.752 34 L CB -1.142 40.688 42.059 -0.382 0.000 0.891 34 L HN -0.577 7.598 8.230 -0.091 0.000 0.432 35 K N -1.583 118.857 120.400 0.068 0.000 2.074 35 K HA -0.464 3.982 4.320 0.210 0.000 0.209 35 K C 2.158 178.755 176.600 -0.005 0.000 1.048 35 K CA 3.425 59.742 56.287 0.050 0.000 0.926 35 K CB -0.190 32.199 32.500 -0.185 0.000 0.713 35 K HN -0.176 7.999 8.250 0.009 0.081 0.444 36 D N -2.028 118.355 120.400 -0.028 0.000 2.216 36 D HA -0.028 4.598 4.640 -0.025 0.000 0.208 36 D C 1.927 178.207 176.300 -0.032 0.000 0.960 36 D CA 2.441 56.424 54.000 -0.028 0.000 0.861 36 D CB 0.343 41.126 40.800 -0.029 0.000 0.985 36 D HN -0.600 7.649 8.370 -0.037 0.099 0.493 37 A N -1.200 121.593 122.820 -0.045 0.000 2.426 37 A HA -0.081 4.213 4.320 -0.045 0.000 0.247 37 A C -1.094 176.449 177.584 -0.069 0.000 1.389 37 A CA -0.748 51.256 52.037 -0.055 0.000 1.129 37 A CB -2.038 16.922 19.000 -0.067 0.000 0.928 37 A HN -0.017 8.037 8.150 -0.049 0.066 0.557 38 D N -1.905 118.466 120.400 -0.049 0.000 3.018 38 D HA -0.453 4.173 4.640 -0.023 0.000 0.224 38 D C -0.690 175.551 176.300 -0.098 0.000 1.185 38 D CA 1.605 55.574 54.000 -0.051 0.000 0.858 38 D CB -0.639 40.126 40.800 -0.058 0.000 1.112 38 D HN -0.029 8.184 8.370 -0.033 0.136 0.415 39 A N -8.622 114.125 122.820 -0.123 0.000 2.945 39 A HA -0.585 3.529 4.320 -0.305 0.024 0.263 39 A C -1.281 176.080 177.584 -0.372 0.000 1.293 39 A CA 1.582 53.449 52.037 -0.284 0.000 0.944 39 A CB -0.632 18.180 19.000 -0.314 0.000 1.093 39 A HN 0.400 8.371 8.150 -0.084 0.128 0.786 40 N N -0.952 117.600 118.700 -0.247 0.000 2.448 40 N HA -0.006 4.534 4.740 -0.334 0.000 0.250 40 N C 0.693 176.103 175.510 -0.166 0.000 1.136 40 N CA 0.122 53.032 53.050 -0.233 0.000 0.953 40 N CB 0.126 38.527 38.487 -0.143 0.000 1.251 40 N HN 0.074 8.151 8.380 -0.173 0.200 0.502 41 I N 4.355 124.820 120.570 -0.175 0.000 2.145 41 I HA -0.643 3.497 4.170 -0.051 0.000 0.244 41 I C 1.149 177.258 176.117 -0.015 0.000 1.075 41 I CA 4.677 65.943 61.300 -0.057 0.000 1.332 41 I CB -0.062 37.943 38.000 0.009 0.000 1.033 41 I HN -0.331 7.713 8.210 -0.277 0.000 0.410 42 E N -2.083 118.101 120.200 -0.026 0.000 2.209 42 E HA -0.390 3.970 4.350 0.016 0.000 0.196 42 E C 2.252 178.845 176.600 -0.010 0.000 0.993 42 E CA 2.975 59.371 56.400 -0.007 0.000 0.819 42 E CB -0.821 28.869 29.700 -0.017 0.000 0.745 42 E HN 0.229 8.557 8.360 -0.052 0.002 0.477 43 E N -0.577 119.604 120.200 -0.033 0.000 2.102 43 E HA -0.117 4.221 4.350 -0.020 0.000 0.190 43 E C 1.560 178.148 176.600 -0.020 0.000 0.971 43 E CA 2.039 58.421 56.400 -0.030 0.000 0.821 43 E CB 0.322 29.993 29.700 -0.049 0.000 0.777 43 E HN 0.171 8.309 8.360 -0.056 0.188 0.460 44 A N -0.496 122.306 122.820 -0.029 0.000 1.872 44 A HA -0.211 4.091 4.320 -0.029 0.000 0.214 44 A C 2.018 179.617 177.584 0.024 0.000 1.187 44 A CA 3.019 55.042 52.037 -0.024 0.000 0.614 44 A CB -0.440 18.526 19.000 -0.056 0.000 0.826 44 A HN 0.461 8.396 8.150 -0.048 0.186 0.442 45 S N -1.854 113.890 115.700 0.073 0.000 2.441 45 S HA -0.443 4.205 4.470 0.296 0.000 0.242 45 S C 1.754 176.455 174.600 0.169 0.000 1.018 45 S CA 3.100 61.420 58.200 0.200 0.000 0.988 45 S CB -0.157 63.166 63.200 0.205 0.000 0.778 45 S HN 0.507 8.722 8.310 0.051 0.126 0.498 46 R N -1.211 119.340 120.500 0.084 0.000 2.119 46 R HA -0.146 4.236 4.340 0.070 0.000 0.222 46 R C 2.374 178.708 176.300 0.058 0.000 1.088 46 R CA 2.171 58.307 56.100 0.060 0.000 0.984 46 R CB -0.688 29.626 30.300 0.023 0.000 0.884 46 R HN 0.168 8.315 8.270 0.055 0.156 0.447 47 R N -0.052 120.474 120.500 0.044 0.000 2.052 47 R HA -0.200 4.157 4.340 0.028 0.000 0.226 47 R C 2.272 178.604 176.300 0.054 0.000 1.145 47 R CA 3.066 59.184 56.100 0.030 0.000 0.952 47 R CB 0.040 30.340 30.300 -0.001 0.000 0.847 47 R HN 0.104 8.242 8.270 0.034 0.153 0.431 48 I N -0.687 119.905 120.570 0.036 0.000 2.087 48 I HA -0.633 3.535 4.170 -0.003 0.000 0.240 48 I C 1.834 178.071 176.117 0.200 0.000 1.054 48 I CA 4.100 65.418 61.300 0.030 0.000 1.311 48 I CB -0.808 37.051 38.000 -0.235 0.000 1.024 48 I HN -0.328 7.888 8.210 0.009 0.000 0.402 49 E N -1.227 119.160 120.200 0.312 0.000 2.035 49 E HA -0.504 4.059 4.350 0.355 0.000 0.204 49 E C 2.123 178.849 176.600 0.210 0.000 1.025 49 E CA 3.399 59.972 56.400 0.288 0.000 0.835 49 E CB -0.556 29.267 29.700 0.205 0.000 0.764 49 E HN -0.531 8.033 8.360 0.340 0.000 0.457 50 E N -1.050 119.233 120.200 0.139 0.000 2.273 50 E HA -0.310 4.086 4.350 0.078 0.000 0.198 50 E C 2.507 179.216 176.600 0.182 0.000 1.002 50 E CA 2.125 58.591 56.400 0.110 0.000 0.828 50 E CB -0.307 29.417 29.700 0.040 0.000 0.747 50 E HN -0.426 8.005 8.360 0.118 0.000 0.491 51 G N -0.573 108.322 108.800 0.159 0.000 2.439 51 G HA2 -0.219 3.813 3.960 0.121 0.000 0.212 51 G HA3 -0.219 3.804 3.960 0.101 -0.003 0.212 51 G C 1.288 176.292 174.900 0.173 0.000 1.199 51 G CA 1.405 46.587 45.100 0.138 0.000 0.807 51 G HN 0.063 8.229 8.290 0.151 0.215 0.537 52 Q N 1.945 121.868 119.800 0.206 0.000 2.133 52 Q HA -0.407 4.037 4.340 0.173 0.000 0.208 52 Q C 2.290 178.398 176.000 0.181 0.000 0.991 52 Q CA 3.262 59.187 55.803 0.203 0.000 0.867 52 Q CB -0.380 28.509 28.738 0.252 0.000 0.911 52 Q HN 0.656 8.943 8.270 0.225 0.119 0.417 53 Y N 0.360 120.719 120.300 0.098 0.000 2.128 53 Y HA -0.457 4.139 4.550 0.077 0.000 0.284 53 Y C 1.806 177.754 175.900 0.079 0.000 1.154 53 Y CA 3.656 61.803 58.100 0.079 0.000 1.149 53 Y CB -0.103 38.396 38.460 0.066 0.000 0.976 53 Y HN 0.334 8.814 8.280 0.336 0.002 0.505 54 V N -0.076 119.988 119.914 0.250 0.000 2.219 54 V HA -0.634 3.546 4.120 0.100 0.000 0.248 54 V C 2.090 178.200 176.094 0.027 0.000 1.053 54 V CA 4.553 66.923 62.300 0.118 0.000 1.009 54 V CB -0.105 31.804 31.823 0.143 0.000 0.636 54 V HN -0.588 7.756 8.190 0.384 0.076 0.445 55 V N -0.440 119.514 119.914 0.066 0.000 2.231 55 V HA -0.594 3.628 4.120 0.171 0.000 0.248 55 V C 2.079 178.189 176.094 0.027 0.000 1.054 55 V CA 3.985 66.340 62.300 0.091 0.000 1.015 55 V CB -1.251 30.618 31.823 0.076 0.000 0.638 55 V HN -0.133 8.107 8.190 0.084 0.000 0.444 56 N N -0.719 117.970 118.700 -0.019 0.000 2.036 56 N HA -0.385 4.321 4.740 -0.056 0.000 0.195 56 N C 2.692 178.109 175.510 -0.156 0.000 1.037 56 N CA 2.824 55.833 53.050 -0.068 0.000 0.855 56 N CB -0.082 38.386 38.487 -0.031 0.000 1.033 56 N HN 0.250 8.537 8.380 0.016 0.103 0.423 57 E N 0.410 120.420 120.200 -0.318 0.000 2.051 57 E HA -0.333 3.826 4.350 -0.318 0.000 0.192 57 E C 2.041 178.543 176.600 -0.164 0.000 0.991 57 E CA 2.834 58.994 56.400 -0.401 0.000 0.799 57 E CB -0.100 29.011 29.700 -0.982 0.000 0.748 57 E HN 0.461 8.442 8.360 -0.398 0.139 0.449 58 Y N 0.150 120.323 120.300 -0.213 0.000 2.403 58 Y HA -0.339 4.132 4.550 -0.131 0.000 0.291 58 Y C 1.171 176.975 175.900 -0.159 0.000 1.143 58 Y CA 2.583 60.588 58.100 -0.157 0.000 1.257 58 Y CB -0.049 38.325 38.460 -0.143 0.000 0.984 58 Y HN 0.773 8.907 8.280 -0.017 0.136 0.550 59 S N 0.691 116.194 115.700 -0.329 0.000 2.355 59 S HA -0.134 3.967 4.470 -0.614 0.000 0.216 59 S C 1.965 176.431 174.600 -0.224 0.000 1.037 59 S CA 2.406 60.381 58.200 -0.375 0.000 0.955 59 S CB 0.011 63.079 63.200 -0.219 0.000 0.877 59 S HN -0.199 7.854 8.310 -0.160 0.161 0.488 60 R N 1.146 121.560 120.500 -0.143 0.000 2.226 60 R HA -0.346 3.952 4.340 -0.070 0.000 0.246 60 R C 2.025 178.297 176.300 -0.046 0.000 1.161 60 R CA 2.661 58.713 56.100 -0.079 0.000 0.997 60 R CB -1.175 29.090 30.300 -0.059 0.000 0.870 60 R HN -0.403 7.782 8.270 -0.141 0.000 0.465 61 Q N -1.489 118.289 119.800 -0.036 0.000 2.167 61 Q HA -0.181 4.180 4.340 0.035 0.000 0.202 61 Q C 1.487 177.580 176.000 0.155 0.000 0.970 61 Q CA 2.234 58.085 55.803 0.080 0.000 0.855 61 Q CB 0.491 29.322 28.738 0.156 0.000 0.911 61 Q HN -0.269 7.887 8.270 -0.103 0.052 0.438 62 H N -4.254 114.690 119.070 -0.211 0.000 2.652 62 H HA 0.182 4.665 4.556 -0.122 0.000 0.274 62 H C -0.938 174.306 175.328 -0.141 0.000 1.021 62 H CA -0.413 55.530 56.048 -0.175 0.000 1.187 62 H CB 0.664 30.280 29.762 -0.243 0.000 1.505 62 H HN 0.050 8.213 8.280 0.032 0.137 0.530 63 N N -1.472 117.215 118.700 -0.022 0.000 2.714 63 N HA -0.348 4.359 4.740 -0.055 0.000 0.253 63 N C -0.753 174.726 175.510 -0.051 0.000 1.024 63 N CA 1.358 54.381 53.050 -0.044 0.000 0.726 63 N CB -0.749 37.718 38.487 -0.035 0.000 0.908 63 N HN 0.097 8.277 8.380 -0.032 0.180 0.542 64 L N 1.666 122.841 121.223 -0.080 0.000 1.995 64 L HA -0.056 4.253 4.340 -0.051 0.000 0.206 64 L C 0.988 177.804 176.870 -0.090 0.000 1.098 64 L CA 2.649 57.441 54.840 -0.080 0.000 0.762 64 L CB -0.550 41.440 42.059 -0.115 0.000 0.900 64 L HN -0.006 8.157 8.230 -0.111 0.000 0.441 65 N N -3.597 115.023 118.700 -0.133 0.000 2.831 65 N HA -0.084 4.585 4.740 -0.118 0.000 0.233 65 N C -0.659 174.702 175.510 -0.250 0.000 1.031 65 N CA -0.131 52.818 53.050 -0.169 0.000 1.198 65 N CB 0.499 38.868 38.487 -0.196 0.000 1.595 65 N HN -0.480 7.808 8.380 -0.153 0.000 0.588 66 I N -5.789 114.542 120.570 -0.399 0.000 4.071 66 I HA -0.364 3.311 4.170 -0.824 0.000 0.133 66 I C -2.223 173.643 176.117 -0.417 0.000 1.144 66 I CA 0.223 61.216 61.300 -0.511 0.000 2.708 66 I CB -2.973 34.922 38.000 -0.176 0.000 1.706 66 I HN -0.318 7.670 8.210 -0.370 0.000 0.348 67 Y N -5.416 114.883 120.300 -0.003 0.000 2.557 67 Y HA -0.274 4.277 4.550 0.001 0.000 0.028 67 Y C -1.481 174.417 175.900 -0.004 0.000 1.751 67 Y CA 0.230 58.329 58.100 -0.001 0.000 1.382 67 Y CB -1.084 37.377 38.460 0.001 0.000 2.030 67 Y HN -0.433 7.394 8.280 -0.691 0.039 0.262 68 D N 1.921 122.394 120.400 0.121 0.000 2.240 68 D HA -0.041 4.626 4.640 0.046 0.000 0.206 68 D C 0.673 177.014 176.300 0.069 0.000 0.963 68 D CA 1.029 55.068 54.000 0.065 0.000 0.863 68 D CB 0.706 41.529 40.800 0.038 0.000 0.973 68 D HN 0.119 8.566 8.370 0.128 0.000 0.501 69 G N -2.150 106.699 108.800 0.081 0.000 2.179 69 G HA2 -0.212 3.775 3.960 0.045 0.000 0.257 69 G HA3 -0.212 3.777 3.960 0.048 0.000 0.257 69 G C -0.649 174.271 174.900 0.032 0.000 1.010 69 G CA 0.056 45.187 45.100 0.051 0.000 0.736 69 G HN 0.007 8.361 8.290 0.105 0.000 0.513 70 G N -1.673 107.146 108.800 0.031 0.000 3.958 70 G HA2 -0.061 3.909 3.960 0.017 0.000 0.127 70 G HA3 -0.061 3.910 3.960 0.018 0.000 0.127 70 G C 0.088 175.000 174.900 0.019 0.000 1.260 70 G CA 0.679 45.791 45.100 0.020 0.000 1.105 70 G HN -0.359 7.921 8.290 0.039 0.034 0.431 71 E N 1.103 121.314 120.200 0.018 0.000 2.533 71 E HA -0.194 4.164 4.350 0.013 0.000 0.201 71 E C 1.381 177.993 176.600 0.020 0.000 1.097 71 E CA 0.357 56.766 56.400 0.015 0.000 0.887 71 E CB -0.775 28.931 29.700 0.011 0.000 0.855 71 E HN 0.163 8.534 8.360 0.018 0.000 0.540 72 L N -1.694 119.546 121.223 0.028 0.000 1.963 72 L HA -0.273 4.091 4.340 0.039 0.000 0.220 72 L C 0.733 177.620 176.870 0.027 0.000 1.076 72 L CA 2.311 57.172 54.840 0.036 0.000 0.772 72 L CB 0.169 42.256 42.059 0.048 0.000 0.892 72 L HN -0.238 7.971 8.230 0.030 0.040 0.435 73 R N -5.916 114.598 120.500 0.023 0.000 3.132 73 R HA 0.181 4.531 4.340 0.017 0.000 0.257 73 R C -2.008 174.300 176.300 0.014 0.000 1.203 73 R CA -0.879 55.231 56.100 0.018 0.000 1.008 73 R CB 1.381 31.693 30.300 0.020 0.000 1.378 73 R HN -0.232 8.051 8.270 0.023 0.000 0.448 74 N N -3.381 115.326 118.700 0.012 0.000 2.323 74 N HA 0.012 4.758 4.740 0.009 0.000 0.318 74 N C -0.300 175.215 175.510 0.008 0.000 0.772 74 N CA 0.728 53.784 53.050 0.009 0.000 0.619 74 N CB 0.815 39.307 38.487 0.008 0.000 2.293 74 N HN 0.153 8.540 8.380 0.012 0.000 1.086 75 T N 0.443 115.002 114.554 0.009 0.000 13.157 75 T HA -0.432 3.923 4.350 0.008 0.000 0.419 75 T C -0.715 173.989 174.700 0.006 0.000 1.441 75 T CA 2.750 64.855 62.100 0.008 0.000 2.364 75 T CB -0.835 68.038 68.868 0.008 0.000 2.813 75 T HN -0.003 8.243 8.240 0.009 0.000 0.644 76 T N 0.033 114.590 114.554 0.006 0.000 2.786 76 T HA 0.099 4.452 4.350 0.005 0.000 0.316 76 T C -2.054 172.648 174.700 0.004 0.000 1.503 76 T CA -0.720 61.383 62.100 0.005 0.000 1.019 76 T CB 0.994 69.865 68.868 0.004 0.000 1.415 76 T HN 0.184 8.396 8.240 0.006 0.032 0.496 77 R N 0.082 120.584 120.500 0.004 0.000 2.442 77 R HA 0.166 4.508 4.340 0.003 0.000 0.312 77 R C 0.300 176.602 176.300 0.003 0.000 0.869 77 R CA -0.288 55.814 56.100 0.003 0.000 1.043 77 R CB -0.693 29.610 30.300 0.003 0.000 1.433 77 R HN 0.142 8.414 8.270 0.004 0.000 0.634 78 Q N 0.769 120.571 119.800 0.003 0.000 3.179 78 Q HA 0.089 4.430 4.340 0.002 0.000 0.328 78 Q C -0.174 175.828 176.000 0.002 0.000 1.336 78 Q CA -0.048 55.757 55.803 0.002 0.000 0.939 78 Q CB -1.959 26.780 28.738 0.002 0.000 1.658 78 Q HN 0.188 8.460 8.270 0.003 0.000 0.486 79 C N 1.742 121.043 119.300 0.002 0.000 2.581 79 C HA -0.272 4.189 4.460 0.001 0.000 0.287 79 C C 0.813 175.803 174.990 0.001 0.000 1.241 79 C CA 1.230 60.248 59.018 0.001 0.000 1.747 79 C CB 0.338 28.079 27.740 0.001 0.000 2.090 79 C HN 0.317 8.474 8.230 0.002 0.074 0.460 80 G N 0.000 108.801 108.800 0.001 0.000 5.446 80 G HA2 0.000 nan 3.960 nan 0.000 0.244 80 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 80 G CA 0.000 45.101 45.100 0.001 0.000 0.502 80 G HN 0.000 8.291 8.290 0.001 0.000 0.925