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 1ah9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKEDNIEMQG TVLETLPNTM FRVELENGHV VTAHISGKMR KNYIRILTGD DATA SEQUENCE KVTVELTPYD LSKGRIVFRS R 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 A HA 0.000 4.329 4.320 0.015 0.000 0.000 1 A C 0.000 177.593 177.584 0.015 0.000 0.000 1 A CA 0.000 52.046 52.037 0.015 0.000 0.000 1 A CB 0.000 19.008 19.000 0.012 0.000 0.000 2 K N -0.120 120.289 120.400 0.016 0.000 2.847 2 K HA 0.128 4.458 4.320 0.016 0.000 0.251 2 K C 0.444 177.056 176.600 0.021 0.000 1.299 2 K CA -0.123 56.173 56.287 0.017 0.000 0.926 2 K CB 0.615 33.124 32.500 0.015 0.000 1.824 2 K HN 0.108 8.368 8.250 0.016 0.000 0.388 3 E N 2.157 122.371 120.200 0.023 0.000 2.392 3 E HA 0.022 4.392 4.350 0.033 0.000 0.307 3 E C -0.837 175.780 176.600 0.028 0.000 1.505 3 E CA -0.607 55.810 56.400 0.030 0.000 1.716 3 E CB -1.456 28.265 29.700 0.036 0.000 1.450 3 E HN 0.087 8.459 8.360 0.020 0.000 0.484 4 D N 0.956 121.371 120.400 0.026 0.000 2.329 4 D HA -0.038 4.618 4.640 0.026 0.000 0.246 4 D C -0.499 175.817 176.300 0.028 0.000 1.111 4 D CA -0.284 53.732 54.000 0.026 0.000 0.941 4 D CB 1.585 42.400 40.800 0.026 0.000 1.169 4 D HN -0.599 7.692 8.370 0.024 0.094 0.441 5 N N 0.875 119.592 118.700 0.029 0.000 2.470 5 N HA -0.032 4.814 4.740 0.025 -0.091 0.268 5 N C -0.323 175.198 175.510 0.019 0.000 1.136 5 N CA 0.158 53.223 53.050 0.026 0.000 0.961 5 N CB 0.551 39.055 38.487 0.029 0.000 1.067 5 N HN 0.112 8.511 8.380 0.030 0.000 0.468 6 I N 1.298 121.873 120.570 0.008 0.000 2.428 6 I HA 0.223 4.395 4.170 0.004 0.000 0.296 6 I C -0.763 175.338 176.117 -0.026 0.000 0.985 6 I CA -0.826 60.472 61.300 -0.003 0.000 1.260 6 I CB 1.251 39.248 38.000 -0.005 0.000 1.389 6 I HN -0.315 7.900 8.210 0.009 0.000 0.484 7 E N 5.005 125.174 120.200 -0.051 0.000 2.200 7 E HA 0.014 4.308 4.350 -0.093 0.000 0.283 7 E C -1.034 175.514 176.600 -0.088 0.000 1.015 7 E CA -0.989 55.347 56.400 -0.106 0.000 0.819 7 E CB 0.597 30.163 29.700 -0.223 0.000 1.081 7 E HN 0.275 8.615 8.360 -0.033 0.000 0.397 8 M N 5.483 125.035 119.600 -0.080 0.000 2.571 8 M HA 0.044 4.496 4.480 -0.046 0.000 0.179 8 M C -2.224 174.049 176.300 -0.045 0.000 1.009 8 M CA -0.040 55.231 55.300 -0.050 0.000 0.864 8 M CB 1.098 33.679 32.600 -0.032 0.000 3.064 8 M HN -0.001 8.232 8.290 -0.096 0.000 0.364 9 Q N 1.992 121.760 119.800 -0.054 0.000 2.681 9 Q HA 0.326 4.637 4.340 -0.049 0.000 0.174 9 Q C -1.231 174.753 176.000 -0.026 0.000 1.063 9 Q CA -1.831 53.941 55.803 -0.051 0.000 0.880 9 Q CB 1.096 29.785 28.738 -0.082 0.000 3.009 9 Q HN -0.034 8.193 8.270 -0.072 0.000 0.427 10 G N -3.440 105.344 108.800 -0.025 0.000 2.554 10 G HA2 0.332 4.368 3.960 -0.002 0.000 0.306 10 G HA3 0.332 4.336 3.960 0.008 -0.039 0.306 10 G C -2.076 172.821 174.900 -0.004 0.000 1.320 10 G CA 0.174 45.271 45.100 -0.006 0.000 0.800 10 G HN -0.680 7.584 8.290 -0.043 0.000 0.481 11 T N 3.359 117.920 114.554 0.011 0.000 2.749 11 T HA 0.265 4.620 4.350 0.008 0.000 0.287 11 T C 0.102 174.832 174.700 0.050 0.000 0.970 11 T CA 0.267 62.378 62.100 0.018 0.000 0.980 11 T CB 1.143 70.020 68.868 0.014 0.000 0.924 11 T HN 0.217 8.467 8.240 0.017 0.000 0.456 12 V N 7.300 127.259 119.914 0.076 0.000 2.458 12 V HA -0.346 3.901 4.120 0.212 0.000 0.287 12 V C -0.879 175.275 176.094 0.100 0.000 1.009 12 V CA 1.898 64.293 62.300 0.157 0.000 1.091 12 V CB -1.135 30.839 31.823 0.252 0.000 0.960 12 V HN -0.064 8.154 8.190 0.047 0.000 0.476 13 L N 7.140 128.409 121.223 0.077 0.000 2.470 13 L HA 0.108 4.473 4.340 0.041 0.000 0.219 13 L C -0.081 176.808 176.870 0.032 0.000 1.071 13 L CA 0.428 55.294 54.840 0.044 0.000 0.850 13 L CB 0.598 42.673 42.059 0.027 0.000 1.040 13 L HN 0.169 8.355 8.230 0.087 0.096 0.475 14 E N -1.739 118.476 120.200 0.025 0.000 2.340 14 E HA 0.171 4.524 4.350 0.005 0.000 0.273 14 E C -1.693 174.874 176.600 -0.054 0.000 0.891 14 E CA -1.760 54.636 56.400 -0.008 0.000 0.757 14 E CB 3.020 32.703 29.700 -0.028 0.000 1.231 14 E HN -0.630 7.748 8.360 0.030 0.000 0.439 15 T N 3.909 118.422 114.554 -0.069 0.000 2.738 15 T HA 0.434 4.774 4.350 -0.477 -0.276 0.298 15 T C -0.688 173.894 174.700 -0.197 0.000 0.962 15 T CA -0.862 61.121 62.100 -0.194 0.000 0.972 15 T CB -0.326 68.526 68.868 -0.026 0.000 0.928 15 T HN 0.146 8.358 8.240 -0.046 0.000 0.474 16 L N 5.319 126.366 121.223 -0.294 0.000 2.504 16 L HA 0.199 4.467 4.340 -0.121 0.000 0.170 16 L C -0.149 176.649 176.870 -0.119 0.000 1.382 16 L CA 0.482 55.217 54.840 -0.175 0.000 3.039 16 L CB -1.350 40.593 42.059 -0.193 0.000 2.961 16 L HN -0.042 7.754 8.230 -0.490 0.140 1.046 17 P HA -0.018 4.373 4.420 -0.049 0.000 0.209 17 P C 0.288 177.553 177.300 -0.058 0.000 1.203 17 P CA 1.415 64.479 63.100 -0.059 0.000 0.916 17 P CB 0.110 31.785 31.700 -0.042 0.000 0.763 18 N N -1.048 117.616 118.700 -0.060 0.000 2.131 18 N HA -0.042 4.667 4.740 -0.051 0.000 0.190 18 N C -0.013 175.456 175.510 -0.069 0.000 1.055 18 N CA 1.106 54.121 53.050 -0.059 0.000 0.853 18 N CB 0.359 38.814 38.487 -0.053 0.000 1.035 18 N HN 0.257 8.604 8.380 -0.054 0.000 0.440 19 T N 0.378 114.884 114.554 -0.079 0.000 3.365 19 T HA 0.226 4.520 4.350 -0.094 0.000 0.290 19 T C -1.900 172.687 174.700 -0.188 0.000 0.941 19 T CA 0.054 62.115 62.100 -0.065 0.000 1.522 19 T CB 0.161 69.044 68.868 0.025 0.000 0.865 19 T HN -0.173 8.028 8.240 -0.066 0.000 0.572 20 M N 1.629 120.912 119.600 -0.529 0.000 2.861 20 M HA 0.131 4.267 4.480 -0.621 -0.029 0.294 20 M C -2.273 173.010 176.300 -1.696 0.000 1.185 20 M CA -0.485 54.354 55.300 -0.769 0.000 0.809 20 M CB 3.891 36.342 32.600 -0.248 0.000 1.722 20 M HN 0.033 8.125 8.290 -0.329 0.000 0.496 21 F N -3.252 116.706 119.950 0.013 0.000 2.745 21 F HA 0.593 5.300 4.527 0.015 -0.171 0.343 21 F C -1.352 174.442 175.800 -0.009 0.000 1.196 21 F CA -1.075 56.928 58.000 0.005 0.000 1.021 21 F CB 2.216 41.218 39.000 0.003 0.000 1.297 21 F HN 1.123 9.060 8.300 -0.413 0.116 0.486 22 R N 5.517 125.993 120.500 -0.039 0.000 2.419 22 R HA 0.290 4.782 4.340 -0.008 -0.157 0.305 22 R C -1.247 175.079 176.300 0.042 0.000 1.242 22 R CA -0.454 55.644 56.100 -0.004 0.000 1.105 22 R CB 0.143 30.431 30.300 -0.020 0.000 1.116 22 R HN 1.016 9.115 8.270 -0.068 0.130 0.523 23 V N 6.125 126.074 119.914 0.059 0.000 2.472 23 V HA 0.459 4.797 4.120 0.081 -0.169 0.290 23 V C -1.042 175.078 176.094 0.043 0.000 1.037 23 V CA -2.556 59.786 62.300 0.069 0.000 0.908 23 V CB 1.158 33.032 31.823 0.085 0.000 0.985 23 V HN 0.966 9.183 8.190 0.044 0.000 0.454 24 E N 7.214 127.435 120.200 0.035 0.000 2.152 24 E HA 0.180 4.679 4.350 0.027 -0.133 0.285 24 E C -0.854 175.760 176.600 0.024 0.000 1.043 24 E CA -1.493 54.922 56.400 0.024 0.000 0.839 24 E CB 0.356 30.062 29.700 0.010 0.000 1.069 24 E HN -0.046 8.338 8.360 0.040 0.000 0.399 25 L N 6.116 127.360 121.223 0.035 0.000 2.475 25 L HA 0.162 4.667 4.340 0.019 -0.154 0.250 25 L C 2.062 178.945 176.870 0.021 0.000 1.224 25 L CA 0.530 55.389 54.840 0.031 0.000 0.821 25 L CB 1.030 43.124 42.059 0.058 0.000 1.141 25 L HN 0.282 8.542 8.230 0.050 0.000 0.494 26 E N 0.235 120.443 120.200 0.014 0.000 2.274 26 E HA -0.223 4.130 4.350 0.005 0.000 0.194 26 E C 1.137 177.751 176.600 0.024 0.000 0.996 26 E CA 2.655 59.061 56.400 0.010 0.000 0.840 26 E CB -0.435 29.263 29.700 -0.002 0.000 0.772 26 E HN 0.294 8.661 8.360 0.012 0.000 0.491 27 N N -1.584 117.145 118.700 0.048 0.000 2.515 27 N HA -0.120 4.661 4.740 0.068 0.000 0.185 27 N C 0.279 175.863 175.510 0.124 0.000 1.109 27 N CA -0.358 52.746 53.050 0.091 0.000 0.903 27 N CB -0.202 38.346 38.487 0.102 0.000 0.969 27 N HN -0.200 8.150 8.380 0.046 0.058 0.450 28 G N -2.430 106.403 108.800 0.055 0.000 2.157 28 G HA2 -0.333 3.711 3.960 -0.045 0.000 0.248 28 G HA3 -0.333 3.570 3.960 -0.093 0.000 0.248 28 G C -1.556 173.247 174.900 -0.161 0.000 0.979 28 G CA 0.440 45.510 45.100 -0.050 0.000 0.650 28 G HN -0.691 7.446 8.290 0.041 0.178 0.529 29 H N -1.065 118.000 119.070 -0.008 0.000 2.529 29 H HA 0.284 4.835 4.556 -0.008 0.000 0.348 29 H C -1.634 173.690 175.328 -0.006 0.000 1.152 29 H CA -1.069 54.974 56.048 -0.008 0.000 1.202 29 H CB 3.131 32.886 29.762 -0.011 0.000 1.562 29 H HN -0.287 8.048 8.280 0.181 0.054 0.515 30 V N 3.661 123.631 119.914 0.094 0.000 2.488 30 V HA 0.173 4.516 4.120 0.044 -0.197 0.277 30 V C -0.274 175.852 176.094 0.053 0.000 1.046 30 V CA 0.553 62.885 62.300 0.054 0.000 0.986 30 V CB 0.451 32.291 31.823 0.028 0.000 0.989 30 V HN 0.391 8.632 8.190 0.084 0.000 0.475 31 V N 3.506 123.441 119.914 0.036 0.000 2.769 31 V HA 0.713 4.994 4.120 0.014 -0.153 0.312 31 V C -1.029 175.066 176.094 0.002 0.000 1.061 31 V CA -3.495 58.815 62.300 0.017 0.000 0.931 31 V CB 2.773 34.602 31.823 0.010 0.000 1.010 31 V HN 0.998 9.101 8.190 0.038 0.109 0.433 32 T N 7.704 122.247 114.554 -0.017 0.000 2.749 32 T HA 0.177 4.506 4.350 -0.034 0.000 0.295 32 T C -1.612 173.038 174.700 -0.083 0.000 0.936 32 T CA 1.608 63.685 62.100 -0.039 0.000 1.060 32 T CB 0.102 68.950 68.868 -0.034 0.000 0.904 32 T HN -0.112 8.118 8.240 -0.016 0.000 0.500 33 A N 5.817 128.590 122.820 -0.079 0.000 2.515 33 A HA 0.837 5.101 4.320 -0.365 -0.162 0.296 33 A C -2.346 175.192 177.584 -0.076 0.000 1.094 33 A CA -1.910 50.038 52.037 -0.149 0.000 0.718 33 A CB 3.674 22.666 19.000 -0.014 0.000 1.307 33 A HN 0.971 9.108 8.150 -0.022 0.000 0.408 34 H N -1.401 117.765 119.070 0.160 0.000 2.616 34 H HA 0.544 5.234 4.556 0.224 0.000 0.353 34 H C -0.246 175.238 175.328 0.260 0.000 1.170 34 H CA -2.348 53.819 56.048 0.199 0.000 1.212 34 H CB 2.765 32.587 29.762 0.099 0.000 1.653 34 H HN -0.323 7.638 8.280 -0.532 0.000 0.537 35 I N -3.005 117.835 120.570 0.451 0.000 3.378 35 I HA 0.007 4.279 4.170 0.169 0.000 0.284 35 I C 0.564 176.819 176.117 0.230 0.000 1.157 35 I CA -0.328 61.126 61.300 0.257 0.000 1.193 35 I CB 1.091 39.214 38.000 0.206 0.000 1.461 35 I HN -0.076 8.447 8.210 0.521 0.000 0.674 36 S N -0.380 115.411 115.700 0.151 0.000 2.906 36 S HA -0.038 4.522 4.470 0.150 0.000 0.234 36 S C 1.197 175.848 174.600 0.084 0.000 0.973 36 S CA 0.248 58.522 58.200 0.125 0.000 1.036 36 S CB -0.596 62.668 63.200 0.106 0.000 0.798 36 S HN -0.089 8.292 8.310 0.118 0.000 0.498 37 G N 3.011 111.855 108.800 0.073 0.000 3.163 37 G HA2 -0.508 3.463 3.960 0.019 0.000 0.227 37 G HA3 -0.508 3.459 3.960 0.011 0.000 0.227 37 G C -0.085 174.838 174.900 0.039 0.000 1.300 37 G CA 1.810 46.930 45.100 0.033 0.000 0.867 37 G HN -0.087 8.155 8.290 0.104 0.110 0.533 38 K N 1.846 122.274 120.400 0.047 0.000 1.991 38 K HA -0.242 4.099 4.320 0.035 0.000 0.212 38 K C 2.510 179.146 176.600 0.059 0.000 1.049 38 K CA 2.316 58.631 56.287 0.046 0.000 0.932 38 K CB -0.073 32.454 32.500 0.045 0.000 0.717 38 K HN -0.041 8.126 8.250 0.053 0.115 0.441 39 M N -2.795 116.851 119.600 0.077 0.000 2.394 39 M HA -0.097 4.432 4.480 0.082 0.000 0.264 39 M C 2.165 178.554 176.300 0.149 0.000 1.073 39 M CA 2.204 57.562 55.300 0.096 0.000 1.111 39 M CB -0.741 31.914 32.600 0.091 0.000 1.401 39 M HN 0.022 8.359 8.290 0.078 0.000 0.448 40 R N 0.731 121.319 120.500 0.147 0.000 2.178 40 R HA -0.362 4.142 4.340 0.273 0.000 0.257 40 R C 0.961 177.329 176.300 0.112 0.000 1.163 40 R CA 2.614 58.796 56.100 0.137 0.000 0.981 40 R CB -0.540 29.771 30.300 0.019 0.000 0.878 40 R HN 0.126 8.474 8.270 0.129 0.000 0.454 41 K N -4.890 115.561 120.400 0.084 0.000 2.374 41 K HA 0.082 4.460 4.320 0.097 0.000 0.196 41 K C 0.423 177.079 176.600 0.094 0.000 1.023 41 K CA 0.021 56.354 56.287 0.076 0.000 1.103 41 K CB 0.051 32.569 32.500 0.031 0.000 0.848 41 K HN -0.624 7.618 8.250 0.081 0.056 0.528 42 N N 0.556 119.318 118.700 0.104 0.000 3.052 42 N HA -0.035 4.750 4.740 0.075 0.000 0.302 42 N C -1.331 174.258 175.510 0.132 0.000 1.332 42 N CA -0.892 52.212 53.050 0.090 0.000 1.129 42 N CB -0.377 38.147 38.487 0.062 0.000 1.436 42 N HN -0.764 7.508 8.380 0.125 0.183 0.536 43 Y N 1.246 121.558 120.300 0.021 0.000 2.857 43 Y HA -0.248 4.558 4.550 0.031 -0.238 0.381 43 Y C 0.248 176.161 175.900 0.022 0.000 1.369 43 Y CA -0.835 57.281 58.100 0.026 0.000 1.801 43 Y CB -0.770 37.709 38.460 0.032 0.000 1.271 43 Y HN -0.292 8.003 8.280 0.237 0.127 0.493 44 I N 10.224 130.746 120.570 -0.080 0.000 2.270 44 I HA -0.109 3.950 4.170 -0.184 0.000 0.294 44 I C -1.579 174.265 176.117 -0.456 0.000 1.164 44 I CA -0.774 60.410 61.300 -0.194 0.000 1.680 44 I CB -2.379 35.595 38.000 -0.043 0.000 1.494 44 I HN -0.578 7.677 8.210 0.164 0.054 0.767 45 R N 4.593 124.620 120.500 -0.788 0.000 2.537 45 R HA -0.042 3.429 4.340 -1.448 0.000 0.280 45 R C -0.773 175.342 176.300 -0.307 0.000 1.058 45 R CA -0.493 55.080 56.100 -0.878 0.000 1.057 45 R CB -0.410 29.436 30.300 -0.756 0.000 0.973 45 R HN -0.174 7.454 8.270 -0.860 0.126 0.438 46 I N -3.227 117.270 120.570 -0.121 0.000 2.894 46 I HA 0.226 4.373 4.170 -0.038 0.000 0.302 46 I C -2.380 173.825 176.117 0.145 0.000 1.188 46 I CA -1.341 59.958 61.300 -0.003 0.000 1.014 46 I CB 2.984 40.927 38.000 -0.095 0.000 1.242 46 I HN -0.339 7.827 8.210 -0.073 0.000 0.430 47 L N -1.358 119.936 121.223 0.120 0.000 2.170 47 L HA 0.454 4.898 4.340 0.172 0.000 0.247 47 L C -0.265 176.691 176.870 0.144 0.000 1.078 47 L CA -2.063 52.858 54.840 0.135 0.000 0.936 47 L CB 4.281 46.384 42.059 0.073 0.000 1.528 47 L HN -0.577 7.861 8.230 0.073 -0.165 0.455 48 T N 4.058 118.676 114.554 0.106 0.000 3.462 48 T HA -0.078 4.344 4.350 0.120 0.000 0.257 48 T C -0.177 174.562 174.700 0.064 0.000 1.015 48 T CA 2.051 64.205 62.100 0.089 0.000 1.135 48 T CB -1.211 67.692 68.868 0.058 0.000 1.061 48 T HN 0.298 8.590 8.240 0.087 0.000 0.772 49 G N 6.151 114.994 108.800 0.071 0.000 2.207 49 G HA2 -0.233 3.872 3.960 0.042 0.000 0.193 49 G HA3 -0.233 3.745 3.960 0.031 0.000 0.193 49 G C -1.318 173.596 174.900 0.025 0.000 1.050 49 G CA -0.316 44.809 45.100 0.042 0.000 0.780 49 G HN -0.083 8.226 8.290 0.105 0.044 0.504 50 D N 0.845 121.259 120.400 0.024 0.000 2.388 50 D HA 0.132 4.763 4.640 -0.015 0.000 0.254 50 D C 0.028 176.304 176.300 -0.040 0.000 1.111 50 D CA -0.567 53.424 54.000 -0.015 0.000 0.993 50 D CB 1.579 42.361 40.800 -0.030 0.000 1.118 50 D HN -0.658 7.746 8.370 0.056 0.000 0.502 51 K N 2.669 123.035 120.400 -0.056 0.000 2.111 51 K HA 0.107 4.397 4.320 -0.050 0.000 0.249 51 K C -0.295 176.243 176.600 -0.103 0.000 1.157 51 K CA -1.396 54.853 56.287 -0.063 0.000 1.048 51 K CB -2.160 30.312 32.500 -0.047 0.000 1.498 51 K HN 0.352 8.576 8.250 -0.044 0.000 0.344 52 V N 2.256 122.094 119.914 -0.125 0.000 2.881 52 V HA 0.114 4.092 4.120 -0.238 0.000 0.303 52 V C -0.352 175.661 176.094 -0.135 0.000 1.070 52 V CA -1.355 60.833 62.300 -0.185 0.000 1.074 52 V CB 0.367 32.051 31.823 -0.231 0.000 1.012 52 V HN -0.134 7.936 8.190 -0.092 0.065 0.482 53 T N 5.171 119.635 114.554 -0.151 0.000 2.902 53 T HA 0.226 4.495 4.350 -0.134 0.000 0.280 53 T C -1.322 173.314 174.700 -0.107 0.000 0.992 53 T CA 0.405 62.418 62.100 -0.144 0.000 1.015 53 T CB 0.942 69.687 68.868 -0.205 0.000 1.044 53 T HN 0.199 8.330 8.240 -0.182 0.000 0.520 54 V N -0.599 119.260 119.914 -0.091 0.000 2.818 54 V HA 0.095 4.315 4.120 -0.044 -0.126 0.256 54 V C -2.034 174.025 176.094 -0.058 0.000 0.925 54 V CA -1.074 61.193 62.300 -0.054 0.000 0.908 54 V CB 0.141 31.948 31.823 -0.026 0.000 1.052 54 V HN 0.345 8.473 8.190 -0.103 0.000 0.498 55 E N 6.140 126.306 120.200 -0.056 0.000 2.338 55 E HA 0.255 4.714 4.350 -0.057 -0.142 0.272 55 E C -0.992 175.596 176.600 -0.020 0.000 1.029 55 E CA -0.010 56.364 56.400 -0.043 0.000 0.872 55 E CB 1.891 31.573 29.700 -0.030 0.000 1.015 55 E HN 0.476 8.668 8.360 -0.049 0.138 0.417 56 L N 1.663 122.879 121.223 -0.013 0.000 2.251 56 L HA 0.606 4.948 4.340 0.003 0.000 0.244 56 L C -1.822 175.055 176.870 0.013 0.000 1.095 56 L CA -2.067 52.772 54.840 -0.002 0.000 0.910 56 L CB 3.318 45.371 42.059 -0.011 0.000 1.516 56 L HN 0.567 8.788 8.230 -0.016 0.000 0.429 57 T N -6.014 108.555 114.554 0.025 0.000 2.944 57 T HA 0.565 5.076 4.350 0.039 -0.138 0.284 57 T C -0.757 173.970 174.700 0.045 0.000 1.010 57 T CA -2.875 59.251 62.100 0.043 0.000 1.025 57 T CB -0.263 68.646 68.868 0.069 0.000 1.079 57 T HN 0.006 8.257 8.240 0.019 0.000 0.516 58 P HA -0.192 4.245 4.420 0.028 0.000 0.216 58 P C 0.643 177.986 177.300 0.072 0.000 1.153 58 P CA 2.124 65.259 63.100 0.059 0.000 0.858 58 P CB 0.162 31.907 31.700 0.074 0.000 0.789 59 Y N -5.037 115.255 120.300 -0.013 0.000 2.231 59 Y HA -0.052 4.488 4.550 -0.016 0.000 0.294 59 Y C -0.194 175.694 175.900 -0.020 0.000 1.120 59 Y CA 1.047 59.139 58.100 -0.015 0.000 1.141 59 Y CB 0.791 39.246 38.460 -0.008 0.000 1.022 59 Y HN -0.331 8.077 8.280 0.213 0.000 0.523 60 D N 0.530 121.032 120.400 0.170 0.000 2.518 60 D HA 0.176 4.855 4.640 0.065 0.000 0.230 60 D C 0.246 176.558 176.300 0.020 0.000 1.138 60 D CA -1.401 52.654 54.000 0.093 0.000 0.964 60 D CB -0.837 40.040 40.800 0.129 0.000 1.011 60 D HN -0.558 7.921 8.370 0.182 0.000 0.517 61 L N 2.008 123.213 121.223 -0.030 0.000 2.376 61 L HA -0.004 4.314 4.340 -0.036 0.000 0.219 61 L C 1.101 177.943 176.870 -0.046 0.000 1.133 61 L CA 0.367 55.174 54.840 -0.054 0.000 0.816 61 L CB -1.122 40.872 42.059 -0.109 0.000 0.933 61 L HN -0.467 7.669 8.230 -0.051 0.063 0.449 62 S N -5.463 110.219 115.700 -0.031 0.000 2.547 62 S HA -0.234 4.228 4.470 -0.013 0.000 0.235 62 S C -0.291 174.304 174.600 -0.009 0.000 0.980 62 S CA 1.480 59.671 58.200 -0.014 0.000 0.941 62 S CB 0.304 63.499 63.200 -0.007 0.000 0.763 62 S HN 0.008 8.268 8.310 -0.029 0.033 0.532 63 K N -0.123 120.269 120.400 -0.013 0.000 2.279 63 K HA 0.740 5.175 4.320 -0.038 -0.138 0.238 63 K C -0.278 176.296 176.600 -0.043 0.000 1.084 63 K CA -1.583 54.686 56.287 -0.030 0.000 0.885 63 K CB 4.127 36.615 32.500 -0.020 0.000 1.319 63 K HN -1.077 7.103 8.250 -0.009 0.064 0.494 64 G N -3.044 105.702 108.800 -0.089 0.000 2.441 64 G HA2 0.301 4.408 3.960 -0.052 0.000 0.294 64 G HA3 0.301 4.228 3.960 -0.055 0.000 0.294 64 G C -3.154 171.654 174.900 -0.152 0.000 1.393 64 G CA 0.696 45.745 45.100 -0.084 0.000 0.796 64 G HN -0.214 7.994 8.290 -0.136 0.000 0.494 65 R N -3.638 116.820 120.500 -0.071 0.000 2.603 65 R HA 0.403 4.859 4.340 -0.044 -0.142 0.280 65 R C -0.187 176.119 176.300 0.011 0.000 1.185 65 R CA -0.849 55.238 56.100 -0.021 0.000 1.039 65 R CB 2.186 32.532 30.300 0.076 0.000 1.247 65 R HN 0.202 8.342 8.270 -0.044 0.103 0.413 66 I N 6.430 127.005 120.570 0.008 0.000 3.477 66 I HA -0.232 3.873 4.170 -0.084 0.015 0.295 66 I C -0.331 175.785 176.117 -0.001 0.000 1.225 66 I CA 0.605 61.880 61.300 -0.041 0.000 1.431 66 I CB -2.479 35.452 38.000 -0.114 0.000 1.516 66 I HN 0.403 8.519 8.210 -0.023 0.080 0.603 67 V N 5.247 125.139 119.914 -0.037 0.000 2.298 67 V HA 0.111 4.275 4.120 0.073 0.000 0.226 67 V C -0.106 176.044 176.094 0.093 0.000 1.053 67 V CA 2.333 64.645 62.300 0.019 0.000 1.029 67 V CB 0.167 31.985 31.823 -0.008 0.000 0.659 67 V HN -0.136 7.972 8.190 -0.074 0.038 0.470 68 F N -3.392 116.560 119.950 0.002 0.000 2.522 68 F HA 0.423 4.948 4.527 -0.003 0.000 0.324 68 F C -1.366 174.425 175.800 -0.016 0.000 1.077 68 F CA -2.729 55.269 58.000 -0.004 0.000 0.944 68 F CB 1.445 40.444 39.000 -0.000 0.000 1.175 68 F HN -0.793 7.304 8.300 -0.339 0.000 0.468 69 R N 4.826 125.420 120.500 0.156 0.000 2.498 69 R HA -0.215 4.105 4.340 -0.032 0.000 0.334 69 R C -0.360 175.976 176.300 0.059 0.000 1.106 69 R CA 0.691 56.819 56.100 0.047 0.000 0.995 69 R CB -1.693 28.632 30.300 0.042 0.000 0.989 69 R HN 0.607 8.997 8.270 0.200 0.000 0.455 70 S N 5.886 121.550 115.700 -0.060 0.000 2.539 70 S HA 0.107 4.602 4.470 0.041 0.000 0.226 70 S C -0.467 174.109 174.600 -0.040 0.000 1.054 70 S CA 0.674 58.841 58.200 -0.055 0.000 0.910 70 S CB 0.947 64.018 63.200 -0.215 0.000 0.818 70 S HN 0.402 8.638 8.310 -0.124 0.000 0.490 71 R N 0.000 120.466 120.500 -0.056 0.000 0.000 71 R HA 0.000 4.319 4.340 -0.034 0.000 0.000 71 R CA 0.000 56.075 56.100 -0.042 0.000 0.000 71 R CB 0.000 30.268 30.300 -0.053 0.000 0.000 71 R HN 0.000 8.226 8.270 -0.074 0.000 0.000