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 1yez_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFREESRSVP VEEGEVYDVT IQDIARQGDG IARIEGFVIF VPGTKVGDEV DATA SEQUENCE RIKVERVLPK FAFASVVE 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 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.163 0.000 1.302 2 F N -0.574 119.378 119.950 0.003 0.000 2.615 2 F HA 0.145 4.673 4.527 0.002 0.000 0.297 2 F C -0.422 175.379 175.800 0.001 0.000 1.124 2 F CA -0.261 57.740 58.000 0.002 0.000 1.451 2 F CB 0.343 39.344 39.000 0.002 0.000 1.103 2 F HN 0.070 8.323 8.300 -0.079 0.000 0.569 3 R N 2.322 122.445 120.500 -0.628 0.000 2.312 3 R HA 0.059 4.284 4.340 -0.193 0.000 0.311 3 R C -0.553 175.624 176.300 -0.204 0.000 1.004 3 R CA -0.599 55.260 56.100 -0.402 0.000 0.902 3 R CB 1.206 31.162 30.300 -0.573 0.000 1.073 3 R HN -0.694 6.982 8.270 -0.929 0.037 0.457 4 E N 5.298 125.435 120.200 -0.104 0.000 2.413 4 E HA -0.116 4.198 4.350 -0.059 0.000 0.263 4 E C -0.953 175.600 176.600 -0.079 0.000 1.015 4 E CA 0.206 56.566 56.400 -0.068 0.000 0.916 4 E CB 0.569 30.247 29.700 -0.036 0.000 0.947 4 E HN 0.210 8.525 8.360 -0.074 0.000 0.440 5 E N 3.250 123.411 120.200 -0.064 0.000 2.223 5 E HA -0.004 4.302 4.350 -0.074 0.000 0.282 5 E C -0.008 176.562 176.600 -0.050 0.000 1.046 5 E CA 0.479 56.843 56.400 -0.061 0.000 0.857 5 E CB 0.631 30.301 29.700 -0.050 0.000 1.055 5 E HN 0.334 8.663 8.360 -0.052 0.000 0.409 6 S N 5.399 121.067 115.700 -0.053 0.000 2.555 6 S HA -0.161 4.286 4.470 -0.039 0.000 0.230 6 S C -0.220 174.352 174.600 -0.047 0.000 0.978 6 S CA 0.697 58.870 58.200 -0.045 0.000 0.934 6 S CB 0.417 63.590 63.200 -0.045 0.000 0.766 6 S HN 0.427 8.701 8.310 -0.060 0.000 0.533 7 R N -1.977 118.491 120.500 -0.054 0.000 3.875 7 R HA -0.194 4.107 4.340 -0.066 0.000 0.321 7 R C -1.011 175.242 176.300 -0.079 0.000 1.196 7 R CA 0.297 56.359 56.100 -0.062 0.000 0.868 7 R CB -2.592 27.678 30.300 -0.051 0.000 1.333 7 R HN 0.157 8.318 8.270 -0.054 0.076 0.522 8 S N 1.651 117.305 115.700 -0.076 0.000 2.670 8 S HA -0.148 4.276 4.470 -0.077 0.000 0.328 8 S C 0.050 174.577 174.600 -0.123 0.000 1.179 8 S CA 1.210 59.360 58.200 -0.083 0.000 1.194 8 S CB -0.432 62.729 63.200 -0.066 0.000 1.359 8 S HN -0.443 7.777 8.310 -0.067 0.049 0.555 9 V N 4.812 124.630 119.914 -0.161 0.000 2.881 9 V HA 0.489 4.435 4.120 -0.289 0.000 0.316 9 V C -1.850 174.093 176.094 -0.253 0.000 1.070 9 V CA -2.999 59.139 62.300 -0.271 0.000 0.976 9 V CB 0.024 31.626 31.823 -0.368 0.000 1.038 9 V HN -0.458 7.651 8.190 -0.135 0.000 0.446 10 P HA 0.002 4.314 4.420 -0.180 0.000 0.216 10 P C -1.285 175.868 177.300 -0.246 0.000 1.153 10 P CA 0.978 63.919 63.100 -0.266 0.000 0.844 10 P CB 0.292 31.814 31.700 -0.297 0.000 0.787 11 V N -7.980 111.755 119.914 -0.298 0.000 2.823 11 V HA 0.600 4.899 4.120 -0.033 -0.198 0.312 11 V C -1.523 174.521 176.094 -0.083 0.000 1.072 11 V CA -2.871 59.342 62.300 -0.146 0.000 0.937 11 V CB 3.322 35.059 31.823 -0.143 0.000 1.013 11 V HN -0.798 7.124 8.190 -0.447 0.000 0.430 12 E N 3.115 123.332 120.200 0.028 0.000 2.355 12 E HA 0.311 4.655 4.350 -0.011 0.000 0.261 12 E C -1.043 175.598 176.600 0.068 0.000 0.943 12 E CA -2.867 53.547 56.400 0.025 0.000 0.806 12 E CB 3.849 33.561 29.700 0.020 0.000 1.286 12 E HN 0.555 9.438 8.360 0.109 -0.458 0.424 13 E N -0.434 119.799 120.200 0.055 0.000 2.366 13 E HA -0.398 4.008 4.350 0.093 0.000 0.266 13 E C 0.474 177.112 176.600 0.064 0.000 1.015 13 E CA 1.379 57.820 56.400 0.070 0.000 0.906 13 E CB -0.312 29.422 29.700 0.056 0.000 0.979 13 E HN 0.266 8.648 8.360 0.035 0.000 0.443 14 G N 5.423 114.269 108.800 0.076 0.000 2.131 14 G HA2 -0.451 3.543 3.960 0.057 0.000 0.201 14 G HA3 -0.451 3.534 3.960 0.041 0.000 0.201 14 G C -0.958 173.972 174.900 0.050 0.000 1.000 14 G CA -0.181 44.953 45.100 0.056 0.000 0.680 14 G HN 1.074 9.317 8.290 0.097 0.106 0.514 15 E N -1.258 118.994 120.200 0.086 0.000 2.259 15 E HA 0.385 4.725 4.350 -0.017 0.000 0.257 15 E C -1.802 174.823 176.600 0.042 0.000 0.998 15 E CA -1.979 54.455 56.400 0.056 0.000 0.866 15 E CB 3.626 33.442 29.700 0.192 0.000 1.220 15 E HN -0.581 7.852 8.360 0.122 0.000 0.415 16 V N -0.493 119.331 119.914 -0.151 0.000 2.668 16 V HA 0.756 5.186 4.120 0.070 -0.268 0.304 16 V C -1.654 174.236 176.094 -0.341 0.000 1.071 16 V CA -1.799 60.439 62.300 -0.103 0.000 0.894 16 V CB 2.291 34.068 31.823 -0.077 0.000 1.008 16 V HN 0.121 8.096 8.190 -0.359 0.000 0.425 17 Y N 6.081 126.395 120.300 0.024 0.000 2.477 17 Y HA 0.238 4.796 4.550 0.014 0.000 0.347 17 Y C -1.633 174.278 175.900 0.019 0.000 0.981 17 Y CA -1.278 56.833 58.100 0.019 0.000 1.033 17 Y CB 4.151 42.623 38.460 0.020 0.000 1.245 17 Y HN 0.677 9.093 8.280 0.226 0.000 0.455 18 D N 3.298 123.787 120.400 0.149 0.000 2.435 18 D HA 0.160 5.000 4.640 0.079 -0.152 0.230 18 D C -0.502 175.857 176.300 0.099 0.000 1.215 18 D CA 0.662 54.719 54.000 0.095 0.000 0.947 18 D CB -0.688 40.147 40.800 0.057 0.000 1.048 18 D HN 0.185 8.636 8.370 0.134 0.000 0.512 19 V N -0.266 119.702 119.914 0.090 0.000 2.881 19 V HA 0.516 4.670 4.120 0.058 0.000 0.316 19 V C -1.088 175.030 176.094 0.040 0.000 1.070 19 V CA -2.827 59.511 62.300 0.063 0.000 0.976 19 V CB 3.112 34.969 31.823 0.057 0.000 1.038 19 V HN 0.394 8.638 8.190 0.090 0.000 0.446 20 T N 3.401 117.970 114.554 0.025 0.000 2.779 20 T HA 0.358 4.906 4.350 0.021 -0.186 0.280 20 T C -0.328 174.377 174.700 0.008 0.000 0.987 20 T CA -0.986 61.125 62.100 0.017 0.000 0.966 20 T CB 1.192 70.067 68.868 0.012 0.000 0.933 20 T HN 0.114 8.366 8.240 0.020 0.000 0.442 21 I N 7.531 128.107 120.570 0.010 0.000 2.574 21 I HA -0.183 3.985 4.170 -0.004 0.000 0.291 21 I C 0.402 176.516 176.117 -0.004 0.000 1.131 21 I CA -1.105 60.197 61.300 0.003 0.000 1.352 21 I CB -2.287 35.721 38.000 0.013 0.000 1.431 21 I HN 0.800 8.910 8.210 0.016 0.109 0.543 22 Q N 7.646 127.437 119.800 -0.016 0.000 2.212 22 Q HA -0.043 4.291 4.340 -0.011 0.000 0.199 22 Q C -0.110 175.878 176.000 -0.020 0.000 0.950 22 Q CA 1.660 57.452 55.803 -0.018 0.000 0.863 22 Q CB 0.522 29.245 28.738 -0.025 0.000 0.944 22 Q HN 0.331 8.587 8.270 -0.024 0.000 0.465 23 D N -2.949 117.434 120.400 -0.028 0.000 2.592 23 D HA 0.341 4.973 4.640 -0.015 0.000 0.263 23 D C -2.107 174.185 176.300 -0.014 0.000 1.132 23 D CA -1.005 52.980 54.000 -0.024 0.000 0.996 23 D CB 4.098 44.874 40.800 -0.039 0.000 1.442 23 D HN -0.712 7.636 8.370 -0.036 0.000 0.486 24 I N -0.897 119.674 120.570 0.001 0.000 2.644 24 I HA 0.432 4.797 4.170 0.036 -0.174 0.291 24 I C -1.383 174.757 176.117 0.038 0.000 1.180 24 I CA -1.522 59.794 61.300 0.026 0.000 1.040 24 I CB 3.829 41.845 38.000 0.025 0.000 1.255 24 I HN 0.091 8.300 8.210 -0.001 0.000 0.422 25 A N 6.731 129.598 122.820 0.079 0.000 2.354 25 A HA 0.243 4.597 4.320 0.056 0.000 0.269 25 A C -0.376 177.232 177.584 0.040 0.000 1.109 25 A CA -1.015 51.069 52.037 0.079 0.000 0.800 25 A CB 1.914 21.012 19.000 0.164 0.000 1.045 25 A HN 0.898 9.116 8.150 0.113 0.000 0.489 26 R N 3.069 123.579 120.500 0.017 0.000 2.540 26 R HA -0.209 4.136 4.340 0.008 0.000 0.317 26 R C -0.182 176.115 176.300 -0.006 0.000 1.233 26 R CA 1.895 57.997 56.100 0.004 0.000 1.003 26 R CB -1.082 29.216 30.300 -0.003 0.000 1.034 26 R HN 0.591 8.870 8.270 0.015 0.000 0.483 27 Q N 3.463 123.263 119.800 0.001 0.000 1.756 27 Q HA -0.046 4.289 4.340 -0.009 0.000 0.136 27 Q C -0.456 175.548 176.000 0.007 0.000 0.680 27 Q CA 0.319 56.118 55.803 -0.006 0.000 0.591 27 Q CB 0.692 29.414 28.738 -0.026 0.000 1.010 27 Q HN 0.344 8.619 8.270 0.010 0.000 0.346 28 G N -0.892 107.922 108.800 0.023 0.000 2.198 28 G HA2 -0.203 3.776 3.960 0.031 0.000 0.156 28 G HA3 -0.203 3.774 3.960 0.027 0.000 0.156 28 G C -1.555 173.380 174.900 0.059 0.000 1.012 28 G CA -0.203 44.917 45.100 0.034 0.000 0.692 28 G HN -0.063 8.243 8.290 0.027 0.000 0.492 29 D N 3.548 123.997 120.400 0.082 0.000 2.336 29 D HA 0.093 4.822 4.640 0.148 0.000 0.249 29 D C -0.716 175.678 176.300 0.157 0.000 1.213 29 D CA 0.907 55.001 54.000 0.156 0.000 0.870 29 D CB 0.118 41.053 40.800 0.225 0.000 1.076 29 D HN -0.695 7.713 8.370 0.064 0.000 0.483 30 G N 2.613 111.484 108.800 0.119 0.000 2.361 30 G HA2 0.215 4.316 3.960 0.046 0.000 0.260 30 G HA3 0.215 4.207 3.960 0.053 0.000 0.260 30 G C -1.176 173.733 174.900 0.016 0.000 1.261 30 G CA -0.228 44.910 45.100 0.063 0.000 0.897 30 G HN 0.647 8.898 8.290 0.123 0.113 0.499 31 I N 6.752 127.294 120.570 -0.047 0.000 2.291 31 I HA 0.165 4.294 4.170 -0.320 -0.151 0.292 31 I C -1.630 174.400 176.117 -0.145 0.000 1.064 31 I CA -0.355 60.837 61.300 -0.180 0.000 1.269 31 I CB 0.323 38.213 38.000 -0.184 0.000 1.418 31 I HN 0.936 9.006 8.210 -0.021 0.128 0.485 32 A N 8.545 131.268 122.820 -0.163 0.000 2.478 32 A HA 0.476 4.750 4.320 -0.077 0.000 0.327 32 A C -1.239 176.266 177.584 -0.132 0.000 1.431 32 A CA -1.660 50.314 52.037 -0.106 0.000 1.014 32 A CB 0.623 19.589 19.000 -0.057 0.000 1.143 32 A HN 0.773 8.797 8.150 -0.209 0.000 0.532 33 R N 5.050 125.480 120.500 -0.115 0.000 2.408 33 R HA 0.507 5.025 4.340 -0.136 -0.259 0.308 33 R C -0.607 175.665 176.300 -0.046 0.000 1.210 33 R CA -1.467 54.571 56.100 -0.103 0.000 1.115 33 R CB -1.021 29.216 30.300 -0.106 0.000 1.127 33 R HN 0.094 8.306 8.270 -0.097 0.000 0.523 34 I N 6.004 126.568 120.570 -0.010 0.000 2.308 34 I HA -0.078 4.074 4.170 -0.030 0.000 0.293 34 I C -0.066 176.060 176.117 0.016 0.000 1.078 34 I CA 0.411 61.705 61.300 -0.011 0.000 1.292 34 I CB -0.246 37.726 38.000 -0.048 0.000 1.423 34 I HN 0.193 8.412 8.210 0.016 0.000 0.493 35 E N 5.335 125.532 120.200 -0.005 0.000 3.253 35 E HA -0.378 3.967 4.350 -0.008 0.000 0.284 35 E C -0.458 176.152 176.600 0.016 0.000 0.958 35 E CA 1.205 57.604 56.400 -0.001 0.000 0.917 35 E CB -0.998 28.696 29.700 -0.009 0.000 1.466 35 E HN 0.993 9.343 8.360 -0.017 0.000 0.455 36 G N -5.419 103.392 108.800 0.017 0.000 2.284 36 G HA2 -0.349 3.599 3.960 -0.022 0.000 0.201 36 G HA3 -0.349 3.621 3.960 0.017 0.000 0.201 36 G C -1.032 173.881 174.900 0.023 0.000 0.998 36 G CA -0.400 44.705 45.100 0.009 0.000 0.651 36 G HN -0.227 7.989 8.290 0.007 0.078 0.489 37 F N 3.484 123.382 119.950 -0.087 0.000 2.504 37 F HA -0.027 4.454 4.527 -0.077 0.000 0.369 37 F C -1.456 174.261 175.800 -0.138 0.000 1.082 37 F CA 0.471 58.413 58.000 -0.096 0.000 1.216 37 F CB 1.030 39.972 39.000 -0.096 0.000 1.108 37 F HN -0.312 7.935 8.300 0.180 0.161 0.554 38 V N 9.112 128.583 119.914 -0.738 0.000 2.368 38 V HA -0.039 3.790 4.120 -0.485 0.000 0.266 38 V C -1.296 174.312 176.094 -0.809 0.000 1.045 38 V CA -0.162 61.727 62.300 -0.684 0.000 0.899 38 V CB -0.547 30.873 31.823 -0.670 0.000 1.006 38 V HN 0.468 8.101 8.190 -0.928 0.000 0.470 39 I N 7.859 128.120 120.570 -0.514 0.000 2.336 39 I HA 0.099 4.231 4.170 -0.263 -0.120 0.292 39 I C -1.209 174.687 176.117 -0.369 0.000 0.991 39 I CA -0.687 60.430 61.300 -0.305 0.000 1.227 39 I CB 1.366 39.339 38.000 -0.045 0.000 1.366 39 I HN 0.392 8.265 8.210 -0.382 0.107 0.466 40 F N 7.645 127.541 119.950 -0.090 0.000 2.405 40 F HA 0.337 4.994 4.527 -0.049 -0.159 0.355 40 F C -0.760 175.089 175.800 0.081 0.000 1.121 40 F CA -1.103 56.873 58.000 -0.041 0.000 1.112 40 F CB 1.255 40.191 39.000 -0.108 0.000 1.126 40 F HN 0.890 9.092 8.300 0.006 0.102 0.481 41 V N 4.866 124.916 119.914 0.226 0.000 2.276 41 V HA 0.664 5.145 4.120 0.225 -0.226 0.268 41 V C -2.257 173.937 176.094 0.166 0.000 1.032 41 V CA -4.343 58.069 62.300 0.187 0.000 0.810 41 V CB 0.708 32.602 31.823 0.118 0.000 1.060 41 V HN 0.943 9.122 8.190 0.173 0.115 0.446 42 P HA -0.146 4.479 4.420 0.119 -0.134 0.271 42 P C -0.108 177.242 177.300 0.082 0.000 1.226 42 P CA -0.368 62.806 63.100 0.123 0.000 0.765 42 P CB -0.258 31.508 31.700 0.111 0.000 0.835 43 G N 4.698 113.537 108.800 0.064 0.000 2.288 43 G HA2 -0.283 3.700 3.960 0.037 0.000 0.205 43 G HA3 -0.283 3.703 3.960 0.043 0.000 0.205 43 G C -0.797 174.130 174.900 0.045 0.000 1.071 43 G CA 0.014 45.141 45.100 0.046 0.000 0.788 43 G HN 0.627 8.838 8.290 0.065 0.119 0.491 44 T N -4.530 110.052 114.554 0.047 0.000 2.724 44 T HA 0.364 4.736 4.350 0.036 0.000 0.274 44 T C -1.967 172.752 174.700 0.031 0.000 0.984 44 T CA -2.051 60.073 62.100 0.040 0.000 1.024 44 T CB 2.578 71.473 68.868 0.046 0.000 1.320 44 T HN -0.678 7.593 8.240 0.051 0.000 0.555 45 K N -1.223 119.192 120.400 0.026 0.000 2.508 45 K HA 0.265 4.597 4.320 0.019 0.000 0.260 45 K C -0.971 175.639 176.600 0.016 0.000 0.949 45 K CA -1.489 54.809 56.287 0.019 0.000 0.834 45 K CB 3.557 36.067 32.500 0.017 0.000 1.365 45 K HN 0.076 8.342 8.250 0.027 0.000 0.437 46 V N 3.089 123.010 119.914 0.012 0.000 2.458 46 V HA -0.475 3.790 4.120 0.006 -0.141 0.287 46 V C 1.084 177.183 176.094 0.007 0.000 1.009 46 V CA 1.963 64.267 62.300 0.008 0.000 1.091 46 V CB -0.965 30.861 31.823 0.005 0.000 0.960 46 V HN 0.364 8.561 8.190 0.012 0.000 0.476 47 G N 7.721 116.525 108.800 0.007 0.000 2.175 47 G HA2 -0.428 3.536 3.960 0.006 0.000 0.244 47 G HA3 -0.428 3.536 3.960 0.007 0.000 0.244 47 G C -1.014 173.893 174.900 0.011 0.000 0.982 47 G CA -0.423 44.681 45.100 0.007 0.000 0.641 47 G HN 1.128 9.308 8.290 0.005 0.114 0.527 48 D N 2.584 122.993 120.400 0.014 0.000 2.339 48 D HA -0.035 4.615 4.640 0.016 0.000 0.256 48 D C -1.058 175.254 176.300 0.020 0.000 1.214 48 D CA -0.250 53.761 54.000 0.018 0.000 0.877 48 D CB 1.020 41.832 40.800 0.021 0.000 1.111 48 D HN -0.360 7.958 8.370 0.013 0.060 0.478 49 E N 5.710 125.923 120.200 0.021 0.000 2.046 49 E HA 0.601 5.164 4.350 0.026 -0.198 0.279 49 E C -0.935 175.682 176.600 0.028 0.000 0.989 49 E CA -1.470 54.944 56.400 0.024 0.000 0.798 49 E CB 0.042 29.755 29.700 0.021 0.000 1.086 49 E HN 0.199 8.570 8.360 0.018 0.000 0.399 50 V N -1.258 118.677 119.914 0.036 0.000 3.130 50 V HA 0.501 4.641 4.120 0.033 0.000 0.310 50 V C -1.603 174.522 176.094 0.051 0.000 1.158 50 V CA -2.822 59.501 62.300 0.039 0.000 1.029 50 V CB 4.178 36.025 31.823 0.040 0.000 1.057 50 V HN 0.818 9.032 8.190 0.040 0.000 0.436 51 R N 1.959 122.487 120.500 0.047 0.000 2.210 51 R HA 0.294 4.883 4.340 0.067 -0.209 0.338 51 R C 0.009 176.349 176.300 0.067 0.000 1.062 51 R CA -0.298 55.834 56.100 0.054 0.000 0.902 51 R CB -0.643 29.675 30.300 0.031 0.000 1.050 51 R HN 0.394 8.686 8.270 0.037 0.000 0.461 52 I N 0.483 121.112 120.570 0.098 0.000 2.353 52 I HA 0.707 5.101 4.170 0.091 -0.169 0.293 52 I C -1.542 174.651 176.117 0.126 0.000 0.992 52 I CA -1.819 59.548 61.300 0.111 0.000 1.268 52 I CB 1.332 39.406 38.000 0.124 0.000 1.387 52 I HN 0.815 9.096 8.210 0.119 0.000 0.478 53 K N 7.284 127.747 120.400 0.106 0.000 2.250 53 K HA 0.406 4.965 4.320 0.098 -0.181 0.280 53 K C -0.399 176.283 176.600 0.136 0.000 1.098 53 K CA -2.264 54.085 56.287 0.103 0.000 0.916 53 K CB 0.058 32.600 32.500 0.070 0.000 1.209 53 K HN 0.908 9.113 8.250 0.094 0.102 0.461 54 V N 9.950 129.966 119.914 0.171 0.000 2.393 54 V HA -0.260 4.109 4.120 0.195 -0.132 0.257 54 V C 0.071 176.259 176.094 0.157 0.000 1.040 54 V CA 1.346 63.757 62.300 0.185 0.000 1.097 54 V CB -0.958 30.989 31.823 0.207 0.000 1.101 54 V HN 0.685 8.900 8.190 0.194 0.091 0.479 55 E N 8.749 129.046 120.200 0.162 0.000 2.047 55 E HA -0.210 4.200 4.350 0.100 0.000 0.191 55 E C 0.180 176.860 176.600 0.133 0.000 0.987 55 E CA 2.512 58.990 56.400 0.130 0.000 0.799 55 E CB 0.480 30.253 29.700 0.122 0.000 0.752 55 E HN 0.051 8.524 8.360 0.189 0.000 0.449 56 R N -6.228 114.384 120.500 0.187 0.000 2.734 56 R HA 0.286 4.698 4.340 0.121 0.000 0.271 56 R C -2.781 173.632 176.300 0.188 0.000 1.021 56 R CA -1.308 54.894 56.100 0.169 0.000 0.893 56 R CB 4.788 35.191 30.300 0.172 0.000 1.244 56 R HN -0.545 7.871 8.270 0.244 0.000 0.464 57 V N -1.624 118.362 119.914 0.121 0.000 2.656 57 V HA 0.247 4.441 4.120 0.124 0.000 0.307 57 V C -1.977 174.123 176.094 0.009 0.000 1.051 57 V CA -1.644 60.713 62.300 0.094 0.000 0.893 57 V CB 1.970 33.841 31.823 0.080 0.000 0.999 57 V HN -0.245 8.150 8.190 0.092 -0.150 0.426 58 L N 4.142 125.296 121.223 -0.115 0.000 2.322 58 L HA 0.650 4.901 4.340 -0.148 0.000 0.269 58 L C -0.184 176.585 176.870 -0.169 0.000 1.012 58 L CA -3.340 51.340 54.840 -0.266 0.000 0.815 58 L CB -0.037 41.591 42.059 -0.719 0.000 1.295 58 L HN 0.805 8.853 8.230 -0.131 0.103 0.438 59 P HA -0.094 4.340 4.420 0.024 0.000 0.223 59 P C -0.737 176.578 177.300 0.024 0.000 1.144 59 P CA 1.905 64.993 63.100 -0.020 0.000 0.783 59 P CB 0.257 31.941 31.700 -0.027 0.000 0.771 60 K N -6.463 113.882 120.400 -0.092 0.000 2.425 60 K HA 0.239 4.602 4.320 0.071 0.000 0.201 60 K C -1.433 175.178 176.600 0.017 0.000 1.128 60 K CA -0.157 56.149 56.287 0.031 0.000 1.000 60 K CB 1.487 34.091 32.500 0.173 0.000 0.961 60 K HN 0.114 8.110 8.250 -0.307 0.070 0.555 61 F N -6.368 113.481 119.950 -0.169 0.000 2.770 61 F HA 0.387 4.500 4.527 -0.890 -0.119 0.313 61 F C -2.871 172.800 175.800 -0.215 0.000 1.154 61 F CA -1.267 56.499 58.000 -0.390 0.000 0.923 61 F CB 1.316 40.234 39.000 -0.138 0.000 1.301 61 F HN -0.735 7.156 8.300 -0.491 0.115 0.449 62 A N -2.527 120.265 122.820 -0.047 0.000 2.384 62 A HA 0.407 4.744 4.320 0.028 0.000 0.312 62 A C -2.635 174.947 177.584 -0.003 0.000 1.113 62 A CA -1.674 50.401 52.037 0.063 0.000 0.779 62 A CB 3.288 22.466 19.000 0.296 0.000 1.307 62 A HN 0.152 8.201 8.150 -0.169 0.000 0.436 63 F N -0.741 119.366 119.950 0.261 0.000 2.458 63 F HA 0.787 5.648 4.527 0.286 -0.163 0.336 63 F C -1.118 174.782 175.800 0.167 0.000 1.114 63 F CA -1.522 56.618 58.000 0.234 0.000 0.987 63 F CB 3.732 42.850 39.000 0.196 0.000 1.130 63 F HN 0.301 8.782 8.300 0.301 0.000 0.458 64 A N 2.414 125.446 122.820 0.355 0.000 2.572 64 A HA 0.798 5.403 4.320 0.216 -0.155 0.295 64 A C -2.363 175.336 177.584 0.191 0.000 1.072 64 A CA -1.376 50.800 52.037 0.232 0.000 0.691 64 A CB 4.003 23.115 19.000 0.187 0.000 1.291 64 A HN 0.599 8.988 8.150 0.398 0.000 0.404 65 S N -0.596 115.187 115.700 0.139 0.000 2.599 65 S HA 0.452 4.989 4.470 0.111 0.000 0.294 65 S C -1.388 173.262 174.600 0.085 0.000 1.094 65 S CA -2.058 56.204 58.200 0.104 0.000 0.931 65 S CB 2.298 65.546 63.200 0.080 0.000 1.093 65 S HN 0.086 8.475 8.310 0.132 0.000 0.488 66 V N 4.638 124.593 119.914 0.069 0.000 2.427 66 V HA 0.021 4.325 4.120 0.062 -0.146 0.268 66 V C 0.407 176.528 176.094 0.045 0.000 1.046 66 V CA 1.015 63.349 62.300 0.057 0.000 0.970 66 V CB 0.436 32.289 31.823 0.049 0.000 1.001 66 V HN 0.729 8.959 8.190 0.067 0.000 0.476 67 V N 2.852 122.791 119.914 0.041 0.000 3.342 67 V HA 0.371 4.508 4.120 0.029 0.000 0.322 67 V C -0.156 175.953 176.094 0.024 0.000 1.370 67 V CA -1.999 60.319 62.300 0.030 0.000 1.170 67 V CB -0.245 31.594 31.823 0.028 0.000 1.101 67 V HN 0.322 8.540 8.190 0.046 0.000 0.442 68 E N 0.000 120.216 120.200 0.026 0.000 0.000 68 E HA 0.000 4.364 4.350 0.024 0.000 0.000 68 E CA 0.000 56.413 56.400 0.022 0.000 0.000 68 E CB 0.000 29.711 29.700 0.018 0.000 0.000 68 E HN 0.000 8.286 8.360 0.032 0.093 0.000