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 1rtn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SPYSSDTTPc cFAYIARPLP RAHIKEYFYT SGKcSNPAVV FVTRKNRQVc DATA SEQUENCE ANPEKKWVRE YINSLEMS 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 S HA 0.000 4.380 4.470 -0.150 0.000 0.327 1 S C 0.000 174.508 174.600 -0.154 0.000 1.055 1 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 1 S CB 0.000 63.126 63.200 -0.123 0.000 0.593 2 P HA 0.049 4.400 4.420 -0.115 0.000 0.215 2 P C -1.190 175.996 177.300 -0.190 0.000 1.160 2 P CA 0.492 63.410 63.100 -0.303 0.000 0.869 2 P CB 0.527 31.860 31.700 -0.611 0.000 0.782 3 Y N -4.309 115.988 120.300 -0.005 0.000 2.436 3 Y HA 0.221 4.770 4.550 -0.003 0.000 0.327 3 Y C -2.073 173.823 175.900 -0.007 0.000 1.138 3 Y CA -0.617 57.480 58.100 -0.004 0.000 1.042 3 Y CB 0.760 39.218 38.460 -0.003 0.000 1.302 3 Y HN -0.589 7.101 8.280 -0.983 0.000 0.439 4 S N 2.886 118.673 115.700 0.145 0.000 2.677 4 S HA 0.231 4.771 4.470 0.117 0.000 0.283 4 S C -0.210 174.436 174.600 0.077 0.000 1.159 4 S CA -0.185 58.068 58.200 0.088 0.000 1.001 4 S CB 1.328 64.536 63.200 0.013 0.000 1.032 4 S HN 0.105 8.494 8.310 0.132 0.000 0.487 5 S N 4.820 120.564 115.700 0.073 0.000 3.940 5 S HA 0.188 4.684 4.470 0.045 0.000 0.210 5 S C -1.118 173.498 174.600 0.027 0.000 1.419 5 S CA -0.106 58.121 58.200 0.046 0.000 0.912 5 S CB -0.445 62.779 63.200 0.039 0.000 1.489 5 S HN 0.398 8.760 8.310 0.087 0.000 0.469 6 D N 3.631 124.043 120.400 0.019 0.000 2.736 6 D HA 0.196 4.840 4.640 0.007 0.000 0.223 6 D C -1.432 174.871 176.300 0.005 0.000 1.231 6 D CA -0.208 53.795 54.000 0.006 0.000 0.818 6 D CB 2.873 43.667 40.800 -0.009 0.000 1.587 6 D HN -0.507 7.837 8.370 0.024 0.040 0.463 7 T N -0.963 113.595 114.554 0.005 0.000 2.928 7 T HA -0.025 4.339 4.350 0.023 0.000 0.305 7 T C -0.474 174.227 174.700 0.002 0.000 1.035 7 T CA 0.528 62.636 62.100 0.014 0.000 1.145 7 T CB 0.526 69.406 68.868 0.020 0.000 0.963 7 T HN 0.076 8.318 8.240 0.004 0.000 0.545 8 T N 6.106 120.670 114.554 0.015 0.000 2.837 8 T HA 0.230 4.564 4.350 -0.027 0.000 0.285 8 T C -1.138 173.570 174.700 0.013 0.000 0.984 8 T CA -2.126 59.975 62.100 0.002 0.000 1.049 8 T CB 0.479 69.357 68.868 0.016 0.000 0.947 8 T HN -0.174 8.085 8.240 0.032 0.000 0.472 9 P HA 0.071 4.523 4.420 0.054 0.000 0.244 9 P C -1.996 175.303 177.300 -0.002 0.000 1.769 9 P CA -0.495 62.626 63.100 0.036 0.000 1.102 9 P CB -1.628 30.115 31.700 0.072 0.000 1.937 10 c N 1.407 119.970 118.600 -0.062 0.000 2.325 10 c HA -0.016 4.409 4.570 -0.242 0.000 0.347 10 c C 0.096 173.749 174.090 -0.729 0.000 1.263 10 c CA 0.399 56.547 56.329 -0.301 0.000 1.806 10 c CB -1.246 41.176 42.510 -0.146 0.000 2.405 10 c HN -0.201 8.000 8.230 0.006 0.033 0.537 11 c N 5.844 124.003 118.600 -0.734 0.000 2.355 11 c HA 0.190 4.414 4.570 -0.578 0.000 0.332 11 c C -0.868 172.633 174.090 -0.981 0.000 1.255 11 c CA 0.208 56.126 56.329 -0.686 0.000 1.792 11 c CB 0.727 43.108 42.510 -0.214 0.000 2.300 11 c HN 0.194 8.135 8.230 -0.482 0.000 0.515 12 F N 1.736 121.600 119.950 -0.144 0.000 2.747 12 F HA 0.165 4.561 4.527 -0.218 0.000 0.305 12 F C -0.152 175.337 175.800 -0.519 0.000 1.065 12 F CA -0.419 57.433 58.000 -0.246 0.000 1.230 12 F CB 0.964 39.887 39.000 -0.128 0.000 1.027 12 F HN 0.416 8.600 8.300 -0.194 0.000 0.607 13 A N -0.714 121.968 122.820 -0.230 0.000 2.242 13 A HA -0.034 4.084 4.320 -0.336 0.000 0.304 13 A C -1.593 175.669 177.584 -0.538 0.000 1.100 13 A CA -0.498 51.347 52.037 -0.320 0.000 0.860 13 A CB 1.247 20.216 19.000 -0.051 0.000 1.168 13 A HN -0.517 7.612 8.150 -0.036 0.000 0.503 14 Y N -3.778 116.572 120.300 0.084 0.000 2.492 14 Y HA 0.068 4.799 4.550 0.080 -0.133 0.346 14 Y C -1.004 174.954 175.900 0.098 0.000 0.997 14 Y CA -1.145 57.003 58.100 0.080 0.000 1.025 14 Y CB 3.037 41.531 38.460 0.058 0.000 1.263 14 Y HN -0.159 8.118 8.280 -0.004 0.000 0.454 15 I N 2.916 123.679 120.570 0.322 0.000 2.396 15 I HA 0.154 4.426 4.170 0.170 0.000 0.292 15 I C -0.921 175.352 176.117 0.260 0.000 0.999 15 I CA -1.157 60.284 61.300 0.234 0.000 1.310 15 I CB 2.058 40.185 38.000 0.213 0.000 1.404 15 I HN -0.111 8.324 8.210 0.375 0.000 0.496 16 A N 7.180 130.102 122.820 0.170 0.000 1.911 16 A HA 0.021 4.471 4.320 0.216 0.000 0.212 16 A C -0.243 177.417 177.584 0.128 0.000 1.189 16 A CA 1.555 53.692 52.037 0.166 0.000 0.639 16 A CB 0.265 19.320 19.000 0.093 0.000 0.839 16 A HN 0.443 8.665 8.150 0.120 0.000 0.449 17 R N -1.355 119.133 120.500 -0.019 0.000 2.539 17 R HA 0.296 4.491 4.340 -0.241 0.000 0.275 17 R C -2.682 173.261 176.300 -0.594 0.000 1.077 17 R CA -2.535 53.424 56.100 -0.236 0.000 1.097 17 R CB -0.823 29.359 30.300 -0.197 0.000 1.018 17 R HN -0.177 8.093 8.270 -0.000 0.000 0.483 18 P HA 0.145 2.181 4.420 -3.973 0.000 0.277 18 P C -1.902 174.729 177.300 -1.115 0.000 1.271 18 P CA -0.961 60.838 63.100 -2.169 0.000 0.795 18 P CB 0.986 31.511 31.700 -1.959 0.000 1.101 19 L N -6.443 114.205 121.223 -0.958 0.000 2.279 19 L HA 0.598 4.723 4.340 -0.359 0.000 0.262 19 L C -2.104 174.693 176.870 -0.122 0.000 1.019 19 L CA -3.782 50.824 54.840 -0.390 0.000 0.823 19 L CB 0.406 42.286 42.059 -0.298 0.000 1.358 19 L HN -0.255 7.187 8.230 -1.314 0.000 0.432 20 P HA 0.210 4.572 4.420 -0.097 0.000 0.273 20 P C -0.340 176.900 177.300 -0.099 0.000 1.428 20 P CA -0.800 62.223 63.100 -0.128 0.000 0.995 20 P CB -0.459 31.052 31.700 -0.314 0.000 1.286 21 R N 6.378 126.719 120.500 -0.264 0.000 2.154 21 R HA -0.429 3.584 4.340 -0.544 0.000 0.248 21 R C 1.679 177.883 176.300 -0.161 0.000 1.155 21 R CA 3.686 59.479 56.100 -0.512 0.000 0.979 21 R CB -0.379 29.356 30.300 -0.942 0.000 0.869 21 R HN -0.245 7.907 8.270 -0.197 0.000 0.452 22 A N -2.466 120.336 122.820 -0.030 0.000 1.902 22 A HA -0.246 4.074 4.320 0.000 0.000 0.217 22 A C 0.686 178.346 177.584 0.127 0.000 1.181 22 A CA 2.390 54.474 52.037 0.077 0.000 0.623 22 A CB -0.655 18.453 19.000 0.179 0.000 0.818 22 A HN 0.272 8.373 8.150 -0.041 0.024 0.443 23 H N -6.060 112.979 119.070 -0.052 0.000 2.539 23 H HA -0.040 4.508 4.556 -0.013 0.000 0.267 23 H C -0.654 174.673 175.328 -0.002 0.000 0.982 23 H CA -1.401 54.634 56.048 -0.022 0.000 1.146 23 H CB -0.049 29.701 29.762 -0.020 0.000 1.382 23 H HN -0.517 7.919 8.280 0.410 0.089 0.577 24 I N 1.388 122.022 120.570 0.108 0.000 2.241 24 I HA -0.090 4.251 4.170 0.145 -0.083 0.294 24 I C -0.141 176.045 176.117 0.116 0.000 1.145 24 I CA -0.077 61.292 61.300 0.116 0.000 1.261 24 I CB -0.425 37.628 38.000 0.089 0.000 1.475 24 I HN -0.520 7.501 8.210 0.068 0.230 0.533 25 K N 6.979 127.446 120.400 0.111 0.000 2.000 25 K HA -0.321 4.037 4.320 0.063 0.000 0.218 25 K C 0.073 176.748 176.600 0.124 0.000 1.053 25 K CA 2.785 59.128 56.287 0.093 0.000 0.946 25 K CB 0.436 32.989 32.500 0.088 0.000 0.723 25 K HN -0.153 8.062 8.250 0.113 0.103 0.446 26 E N -5.921 114.376 120.200 0.162 0.000 2.447 26 E HA 0.165 4.653 4.350 0.230 0.000 0.279 26 E C -2.476 174.232 176.600 0.180 0.000 1.053 26 E CA -1.250 55.257 56.400 0.179 0.000 0.840 26 E CB 2.161 31.926 29.700 0.108 0.000 1.409 26 E HN -0.518 7.942 8.360 0.166 0.000 0.461 27 Y N -3.562 116.690 120.300 -0.079 0.000 2.876 27 Y HA 0.861 5.047 4.550 -0.741 -0.080 0.317 27 Y C -2.021 173.642 175.900 -0.395 0.000 1.369 27 Y CA -2.474 55.317 58.100 -0.515 0.000 1.101 27 Y CB 3.433 41.414 38.460 -0.799 0.000 1.346 27 Y HN -0.264 7.974 8.280 -0.070 0.000 0.505 28 F N -7.670 112.036 119.950 -0.406 0.000 2.793 28 F HA 0.215 4.394 4.527 -0.580 0.000 0.316 28 F C -3.114 172.531 175.800 -0.258 0.000 1.147 28 F CA -1.211 56.553 58.000 -0.394 0.000 0.930 28 F CB 0.608 39.476 39.000 -0.220 0.000 1.277 28 F HN -0.161 7.556 8.300 -0.972 0.000 0.443 29 Y N -0.391 120.021 120.300 0.185 0.000 2.392 29 Y HA 0.653 5.378 4.550 0.081 -0.126 0.323 29 Y C 0.648 176.650 175.900 0.170 0.000 1.291 29 Y CA -0.317 57.860 58.100 0.129 0.000 1.345 29 Y CB 1.909 40.408 38.460 0.066 0.000 1.320 29 Y HN 0.023 8.594 8.280 0.485 0.000 0.518 30 T N -3.852 110.857 114.554 0.259 0.000 2.982 30 T HA 0.326 4.753 4.350 0.128 0.000 0.321 30 T C -2.055 172.697 174.700 0.086 0.000 1.229 30 T CA -0.517 61.668 62.100 0.142 0.000 1.044 30 T CB 2.089 71.018 68.868 0.103 0.000 1.184 30 T HN 0.587 8.989 8.240 0.269 0.000 0.477 31 S N 3.500 119.232 115.700 0.053 0.000 2.655 31 S HA 0.024 4.511 4.470 0.029 0.000 0.273 31 S C -0.450 174.169 174.600 0.031 0.000 1.177 31 S CA -0.088 58.136 58.200 0.040 0.000 0.918 31 S CB 0.583 63.813 63.200 0.050 0.000 1.217 31 S HN 0.022 8.359 8.310 0.045 0.000 0.492 32 G N 2.414 111.233 108.800 0.032 0.000 5.452 32 G HA2 -0.341 3.634 3.960 0.025 0.000 0.310 32 G HA3 -0.341 3.631 3.960 0.019 0.000 0.310 32 G C 0.439 175.360 174.900 0.036 0.000 1.392 32 G CA 1.399 46.515 45.100 0.027 0.000 0.942 32 G HN 0.447 8.758 8.290 0.036 0.000 0.776 33 K N 2.682 123.104 120.400 0.036 0.000 2.911 33 K HA 0.262 4.612 4.320 0.050 0.000 0.239 33 K C -1.415 175.231 176.600 0.078 0.000 1.090 33 K CA -0.280 56.038 56.287 0.050 0.000 1.225 33 K CB -0.174 32.350 32.500 0.041 0.000 1.087 33 K HN -0.095 8.140 8.250 0.028 0.032 0.464 34 c N -3.277 115.375 118.600 0.086 0.000 3.307 34 c HA 0.248 4.952 4.570 0.223 0.000 0.350 34 c C -0.820 173.376 174.090 0.176 0.000 1.549 34 c CA -2.015 54.401 56.329 0.145 0.000 1.396 34 c CB 1.795 44.321 42.510 0.026 0.000 1.970 34 c HN -0.966 7.194 8.230 0.069 0.112 0.441 35 S N 0.595 116.470 115.700 0.291 0.000 2.439 35 S HA -0.039 4.527 4.470 0.158 0.000 0.224 35 S C -0.853 173.845 174.600 0.163 0.000 1.029 35 S CA 1.786 60.123 58.200 0.229 0.000 0.946 35 S CB 0.302 63.683 63.200 0.302 0.000 0.797 35 S HN 0.304 8.901 8.310 0.478 0.000 0.504 36 N N -1.700 117.086 118.700 0.143 0.000 2.405 36 N HA 0.301 5.101 4.740 0.099 0.000 0.274 36 N C -2.951 172.603 175.510 0.073 0.000 1.170 36 N CA -1.670 51.446 53.050 0.109 0.000 0.848 36 N CB 1.467 40.043 38.487 0.148 0.000 1.629 36 N HN -0.394 8.065 8.380 0.132 0.000 0.481 37 P HA 0.318 5.055 4.420 0.078 -0.270 0.282 37 P C -1.492 175.895 177.300 0.144 0.000 1.262 37 P CA -0.714 62.444 63.100 0.096 0.000 0.773 37 P CB 0.295 32.043 31.700 0.080 0.000 0.879 38 A N 2.626 125.535 122.820 0.149 0.000 2.564 38 A HA 0.321 4.743 4.320 0.171 0.000 0.288 38 A C -2.569 175.066 177.584 0.085 0.000 1.164 38 A CA -1.283 50.863 52.037 0.181 0.000 0.712 38 A CB 3.318 22.508 19.000 0.316 0.000 1.303 38 A HN 0.187 8.405 8.150 0.113 0.000 0.418 39 V N -2.600 117.274 119.914 -0.067 0.000 3.109 39 V HA 0.173 4.057 4.120 -0.544 -0.091 0.317 39 V C -0.779 175.108 176.094 -0.345 0.000 1.074 39 V CA -0.838 61.211 62.300 -0.418 0.000 1.033 39 V CB 2.441 33.856 31.823 -0.679 0.000 1.111 39 V HN -0.102 8.078 8.190 -0.016 0.000 0.458 40 V N 2.000 121.547 119.914 -0.612 0.000 2.610 40 V HA 0.523 4.746 4.120 -0.254 -0.256 0.298 40 V C -1.227 174.344 176.094 -0.872 0.000 1.067 40 V CA -0.863 61.083 62.300 -0.591 0.000 0.894 40 V CB 2.862 34.367 31.823 -0.529 0.000 1.015 40 V HN 0.130 7.849 8.190 -0.785 0.000 0.432 41 F N 7.652 127.444 119.950 -0.263 0.000 2.371 41 F HA 0.088 4.557 4.527 -0.097 0.000 0.329 41 F C -1.173 174.558 175.800 -0.114 0.000 1.107 41 F CA -0.060 57.862 58.000 -0.129 0.000 1.137 41 F CB 2.220 41.241 39.000 0.036 0.000 1.214 41 F HN 0.270 8.623 8.300 0.087 0.000 0.536 42 V N 1.056 121.072 119.914 0.169 0.000 2.569 42 V HA 0.735 5.198 4.120 0.152 -0.252 0.301 42 V C -0.128 176.068 176.094 0.169 0.000 1.044 42 V CA -2.203 60.191 62.300 0.158 0.000 0.874 42 V CB 2.590 34.527 31.823 0.190 0.000 1.002 42 V HN 0.305 8.646 8.190 0.252 0.000 0.424 43 T N 4.064 118.705 114.554 0.145 0.000 2.814 43 T HA 0.710 5.378 4.350 0.134 -0.238 0.284 43 T C 1.509 176.269 174.700 0.101 0.000 0.998 43 T CA -2.255 59.922 62.100 0.127 0.000 0.935 43 T CB 2.015 70.955 68.868 0.121 0.000 1.167 43 T HN 0.143 8.466 8.240 0.138 0.000 0.545 44 R N -1.561 118.986 120.500 0.079 0.000 2.237 44 R HA -0.159 4.211 4.340 0.049 0.000 0.219 44 R C 0.975 177.306 176.300 0.052 0.000 1.080 44 R CA 1.984 58.113 56.100 0.048 0.000 0.995 44 R CB -0.047 30.258 30.300 0.008 0.000 0.875 44 R HN -0.016 8.306 8.270 0.087 0.000 0.462 45 K N -2.020 118.419 120.400 0.065 0.000 2.911 45 K HA 0.075 4.424 4.320 0.047 0.000 0.239 45 K C -0.896 175.743 176.600 0.065 0.000 1.090 45 K CA -1.754 54.568 56.287 0.058 0.000 1.225 45 K CB -1.829 30.707 32.500 0.060 0.000 1.087 45 K HN -0.672 7.581 8.250 0.078 0.044 0.464 46 N N -2.269 116.474 118.700 0.073 0.000 2.666 46 N HA -0.491 4.307 4.740 0.098 0.000 0.248 46 N C -1.179 174.387 175.510 0.094 0.000 1.118 46 N CA 1.586 54.686 53.050 0.084 0.000 0.722 46 N CB -0.467 38.060 38.487 0.066 0.000 1.050 46 N HN -0.371 7.939 8.380 0.071 0.113 0.550 47 R N -2.015 118.542 120.500 0.096 0.000 2.216 47 R HA 0.142 4.534 4.340 0.087 0.000 0.332 47 R C -0.787 175.583 176.300 0.117 0.000 1.056 47 R CA -1.139 55.018 56.100 0.095 0.000 0.901 47 R CB -0.350 29.998 30.300 0.080 0.000 1.039 47 R HN -0.889 7.400 8.270 0.094 0.038 0.456 48 Q N 2.900 122.774 119.800 0.123 0.000 2.222 48 Q HA 0.867 5.529 4.340 0.133 -0.242 0.252 48 Q C -0.379 175.694 176.000 0.121 0.000 0.926 48 Q CA -0.390 55.494 55.803 0.136 0.000 0.899 48 Q CB 1.844 30.688 28.738 0.176 0.000 1.250 48 Q HN 0.233 8.570 8.270 0.112 0.000 0.441 49 V N 2.669 122.661 119.914 0.129 0.000 2.925 49 V HA 0.199 4.394 4.120 0.125 0.000 0.311 49 V C -1.567 174.625 176.094 0.164 0.000 1.104 49 V CA -1.519 60.873 62.300 0.153 0.000 0.954 49 V CB 4.531 36.466 31.823 0.186 0.000 1.022 49 V HN 0.372 8.629 8.190 0.112 0.000 0.427 50 c N 4.295 122.993 118.600 0.162 0.000 2.369 50 c HA 0.567 5.371 4.570 0.107 -0.170 0.358 50 c C -0.986 173.292 174.090 0.312 0.000 1.274 50 c CA -0.925 55.507 56.329 0.171 0.000 1.935 50 c CB -0.521 42.046 42.510 0.095 0.000 2.431 50 c HN 0.586 8.905 8.230 0.148 0.000 0.545 51 A N 3.202 126.199 122.820 0.295 0.000 2.422 51 A HA 0.374 4.880 4.320 0.311 0.000 0.302 51 A C -2.426 175.130 177.584 -0.046 0.000 1.041 51 A CA -0.958 51.227 52.037 0.246 0.000 0.708 51 A CB 3.540 22.790 19.000 0.416 0.000 1.257 51 A HN 0.231 8.483 8.150 0.170 0.000 0.414 52 N N 1.139 119.608 118.700 -0.385 0.000 2.524 52 N HA 0.283 4.615 4.740 -0.680 0.000 0.283 52 N C -0.532 174.707 175.510 -0.452 0.000 1.142 52 N CA -2.825 49.784 53.050 -0.735 0.000 0.984 52 N CB 1.765 39.512 38.487 -1.233 0.000 1.155 52 N HN 0.252 8.461 8.380 -0.285 0.000 0.467 53 P HA 0.037 4.309 4.420 -0.245 0.000 0.245 53 P C -1.122 176.040 177.300 -0.229 0.000 1.212 53 P CA 0.465 63.437 63.100 -0.214 0.000 0.774 53 P CB 0.472 32.143 31.700 -0.047 0.000 0.999 54 E N -2.376 117.659 120.200 -0.274 0.000 2.394 54 E HA 0.011 4.262 4.350 -0.165 0.000 0.191 54 E C -0.126 176.333 176.600 -0.236 0.000 1.044 54 E CA -0.519 55.754 56.400 -0.212 0.000 0.939 54 E CB -0.686 28.905 29.700 -0.181 0.000 1.089 54 E HN 0.133 8.187 8.360 -0.349 0.097 0.456 55 K N -0.804 119.393 120.400 -0.339 0.000 2.502 55 K HA 0.113 4.285 4.320 -0.247 0.000 0.252 55 K C -0.090 176.308 176.600 -0.336 0.000 1.043 55 K CA -1.492 54.565 56.287 -0.383 0.000 0.999 55 K CB 1.605 33.674 32.500 -0.717 0.000 1.343 55 K HN -0.697 7.223 8.250 -0.392 0.095 0.513 56 K N -1.356 118.872 120.400 -0.288 0.000 2.313 56 K HA 0.075 4.314 4.320 -0.135 0.000 0.197 56 K C 0.523 177.036 176.600 -0.145 0.000 1.061 56 K CA 1.597 57.796 56.287 -0.146 0.000 0.980 56 K CB 0.337 32.822 32.500 -0.025 0.000 0.888 56 K HN 0.455 8.544 8.250 -0.268 0.000 0.502 57 W N -3.405 117.777 121.300 -0.196 0.000 2.762 57 W HA 0.086 4.783 4.660 -0.253 -0.189 0.265 57 W C 0.545 176.811 176.519 -0.422 0.000 1.263 57 W CA 0.261 57.407 57.345 -0.332 0.000 1.411 57 W CB -0.341 28.851 29.460 -0.445 0.000 1.065 57 W HN -0.445 7.456 8.180 -0.464 0.000 0.609 58 V N 3.284 122.300 119.914 -1.496 0.000 2.220 58 V HA -0.558 2.759 4.120 -1.339 0.000 0.246 58 V C 2.005 177.857 176.094 -0.404 0.000 1.049 58 V CA 3.841 65.412 62.300 -1.215 0.000 1.003 58 V CB -0.636 30.476 31.823 -1.185 0.000 0.634 58 V HN -0.450 6.538 8.190 -2.003 0.000 0.444 59 R N -2.099 118.203 120.500 -0.330 0.000 2.200 59 R HA -0.423 3.858 4.340 -0.098 0.000 0.234 59 R C 2.142 178.419 176.300 -0.038 0.000 1.127 59 R CA 3.581 59.600 56.100 -0.134 0.000 0.989 59 R CB -0.363 29.869 30.300 -0.113 0.000 0.869 59 R HN 0.371 8.386 8.270 -0.425 0.000 0.459 60 E N -1.147 119.031 120.200 -0.036 0.000 2.106 60 E HA -0.258 4.142 4.350 0.083 0.000 0.192 60 E C 2.687 179.457 176.600 0.284 0.000 0.984 60 E CA 3.246 59.707 56.400 0.101 0.000 0.806 60 E CB -0.481 29.282 29.700 0.105 0.000 0.750 60 E HN 0.042 8.156 8.360 -0.145 0.160 0.458 61 Y N -0.606 119.728 120.300 0.058 0.000 2.184 61 Y HA -0.147 4.454 4.550 0.084 0.000 0.290 61 Y C 2.608 178.509 175.900 0.002 0.000 1.129 61 Y CA 0.496 58.645 58.100 0.081 0.000 1.144 61 Y CB -0.340 38.222 38.460 0.170 0.000 0.995 61 Y HN -0.315 7.975 8.280 0.189 0.104 0.513 62 I N -1.593 118.999 120.570 0.036 0.000 2.151 62 I HA -0.639 3.280 4.170 -0.418 0.000 0.243 62 I C 1.592 177.787 176.117 0.128 0.000 1.080 62 I CA 5.016 66.238 61.300 -0.129 0.000 1.339 62 I CB -0.267 37.654 38.000 -0.132 0.000 1.039 62 I HN -0.211 8.032 8.210 0.055 0.000 0.409 63 N N -1.757 117.009 118.700 0.111 0.000 2.244 63 N HA -0.330 4.480 4.740 0.116 0.000 0.183 63 N C 1.151 176.730 175.510 0.115 0.000 1.016 63 N CA 2.731 55.847 53.050 0.110 0.000 0.866 63 N CB 0.165 38.699 38.487 0.080 0.000 0.980 63 N HN -0.280 8.152 8.380 0.087 0.000 0.430 64 S N -2.477 113.301 115.700 0.129 0.000 2.562 64 S HA -0.084 4.437 4.470 0.086 0.000 0.221 64 S C 1.349 176.010 174.600 0.102 0.000 0.975 64 S CA 1.745 60.007 58.200 0.103 0.000 0.918 64 S CB 0.324 63.585 63.200 0.102 0.000 0.772 64 S HN -0.492 7.790 8.310 0.154 0.120 0.531 65 L N 1.480 122.796 121.223 0.156 0.000 2.121 65 L HA 0.024 4.453 4.340 0.149 0.000 0.200 65 L C 0.699 177.674 176.870 0.175 0.000 1.077 65 L CA 1.520 56.483 54.840 0.205 0.000 0.766 65 L CB 0.488 42.804 42.059 0.427 0.000 0.931 65 L HN -0.325 7.806 8.230 0.173 0.203 0.452 66 E N -1.383 118.933 120.200 0.194 0.000 1.979 66 E HA 0.018 4.433 4.350 0.108 0.000 0.285 66 E C -0.686 175.971 176.600 0.095 0.000 1.188 66 E CA -0.312 56.167 56.400 0.132 0.000 1.214 66 E CB -1.577 28.208 29.700 0.142 0.000 1.210 66 E HN -0.606 7.899 8.360 0.243 0.000 0.477 67 M N 1.980 121.626 119.600 0.077 0.000 1.774 67 M HA 0.019 4.535 4.480 0.060 0.000 0.176 67 M C 0.635 176.962 176.300 0.045 0.000 1.202 67 M CA 0.743 56.078 55.300 0.058 0.000 0.883 67 M CB 1.236 33.866 32.600 0.049 0.000 1.104 67 M HN -0.506 7.792 8.290 0.077 0.039 0.482 68 S N 0.000 115.721 115.700 0.035 0.000 0.000 68 S HA 0.000 4.486 4.470 0.027 0.000 0.000 68 S CA 0.000 58.217 58.200 0.028 0.000 0.000 68 S CB 0.000 63.213 63.200 0.022 0.000 0.000 68 S HN 0.000 8.331 8.310 0.035 0.000 0.000