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 2rng_1_A DATA FIRST_RESID 1 DATA SEQUENCE NPLIPAIYIG ATVGPSVWAY LVALVGAAAV TAANIRRASS DNHScAGNRG DATA SEQUENCE WcRSKcFRHE YVDTYYSAVc GRYFccRSR 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 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 1 N C 0.000 175.502 175.510 -0.014 0.000 1.280 1 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 1 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 2 P HA 0.215 4.618 4.420 -0.029 0.000 0.276 2 P C -0.750 176.534 177.300 -0.027 0.000 1.243 2 P CA -0.027 63.055 63.100 -0.029 0.000 0.768 2 P CB 0.269 31.944 31.700 -0.042 0.000 0.856 3 L N 1.575 122.781 121.223 -0.027 0.000 2.348 3 L HA -0.086 4.246 4.340 -0.014 0.000 0.200 3 L C 0.621 177.473 176.870 -0.032 0.000 1.154 3 L CA -0.387 54.440 54.840 -0.021 0.000 0.856 3 L CB 0.568 42.617 42.059 -0.018 0.000 1.297 3 L HN -0.010 8.203 8.230 -0.028 0.000 0.550 4 I N 0.030 120.589 120.570 -0.018 0.000 2.932 4 I HA -0.080 4.083 4.170 -0.012 0.000 0.295 4 I C -1.387 174.663 176.117 -0.111 0.000 1.227 4 I CA -1.635 59.648 61.300 -0.027 0.000 1.429 4 I CB -1.146 36.874 38.000 0.033 0.000 1.339 4 I HN -0.030 8.177 8.210 -0.005 0.000 0.589 5 P HA 0.153 4.420 4.420 -0.254 0.000 0.276 5 P C -1.265 175.884 177.300 -0.252 0.000 1.252 5 P CA -0.833 62.062 63.100 -0.341 0.000 0.802 5 P CB 0.846 32.181 31.700 -0.609 0.000 1.035 6 A N -0.541 122.160 122.820 -0.197 0.000 2.072 6 A HA -0.182 4.135 4.320 -0.005 0.000 0.216 6 A C 2.122 179.724 177.584 0.029 0.000 1.156 6 A CA 2.106 54.121 52.037 -0.036 0.000 0.701 6 A CB -0.108 18.919 19.000 0.044 0.000 0.816 6 A HN 0.218 8.214 8.150 -0.257 0.000 0.458 7 I N 0.113 120.635 120.570 -0.079 0.000 2.118 7 I HA -0.422 3.802 4.170 0.091 0.000 0.241 7 I C 0.513 176.742 176.117 0.188 0.000 1.070 7 I CA 1.715 63.019 61.300 0.006 0.000 1.327 7 I CB -0.936 36.962 38.000 -0.170 0.000 1.034 7 I HN -0.163 7.840 8.210 -0.303 0.026 0.405 8 Y N -5.024 115.296 120.300 0.033 0.000 2.283 8 Y HA -0.269 4.335 4.550 0.089 0.000 0.285 8 Y C 0.890 176.836 175.900 0.077 0.000 1.176 8 Y CA -0.409 57.734 58.100 0.072 0.000 1.229 8 Y CB -1.003 37.503 38.460 0.076 0.000 0.975 8 Y HN -0.307 7.892 8.280 -0.135 0.000 0.537 9 I N -2.331 118.375 120.570 0.226 0.000 2.588 9 I HA -0.263 4.232 4.170 0.147 -0.236 0.283 9 I C 1.084 177.286 176.117 0.141 0.000 1.119 9 I CA 0.951 62.342 61.300 0.151 0.000 1.419 9 I CB 0.180 38.245 38.000 0.108 0.000 1.394 9 I HN -0.656 7.504 8.210 0.184 0.161 0.562 10 G N 4.400 113.268 108.800 0.113 0.000 2.379 10 G HA2 -0.422 3.866 3.960 0.074 0.000 0.297 10 G HA3 -0.422 3.595 3.960 0.095 0.000 0.297 10 G C -1.784 173.206 174.900 0.150 0.000 1.004 10 G CA 0.986 46.147 45.100 0.102 0.000 0.921 10 G HN 0.311 8.581 8.290 0.101 0.080 0.511 11 A N -1.325 121.592 122.820 0.160 0.000 2.793 11 A HA 0.425 4.917 4.320 0.286 0.000 0.236 11 A C -2.414 175.219 177.584 0.081 0.000 1.242 11 A CA -1.228 50.938 52.037 0.215 0.000 0.885 11 A CB 2.891 22.068 19.000 0.296 0.000 1.436 11 A HN -0.727 7.491 8.150 0.139 0.015 0.483 12 T N -0.143 114.429 114.554 0.030 0.000 3.262 12 T HA 0.546 4.995 4.350 -0.166 -0.198 0.336 12 T C -0.853 173.490 174.700 -0.596 0.000 0.911 12 T CA -0.321 61.667 62.100 -0.186 0.000 1.154 12 T CB 1.086 69.878 68.868 -0.127 0.000 1.007 12 T HN -0.017 8.306 8.240 0.139 0.000 0.488 13 V N 1.499 121.123 119.914 -0.484 0.000 3.610 13 V HA 0.700 4.525 4.120 -0.841 -0.210 0.285 13 V C -1.389 174.400 176.094 -0.508 0.000 1.012 13 V CA -3.490 58.456 62.300 -0.590 0.000 0.975 13 V CB 1.652 33.300 31.823 -0.291 0.000 1.247 13 V HN -0.436 7.585 8.190 -0.282 0.000 0.424 14 G N -3.851 104.826 108.800 -0.205 0.000 2.702 14 G HA2 0.470 4.429 3.960 -0.126 0.000 0.254 14 G HA3 0.470 4.418 3.960 0.004 0.015 0.254 14 G C -1.583 173.320 174.900 0.004 0.000 1.380 14 G CA -1.473 43.581 45.100 -0.075 0.000 1.042 14 G HN -0.032 8.199 8.290 -0.099 0.000 0.557 15 P HA -0.084 4.443 4.420 0.178 0.000 0.215 15 P C 1.580 178.992 177.300 0.187 0.000 1.157 15 P CA 2.766 65.944 63.100 0.130 0.000 0.856 15 P CB 0.369 32.112 31.700 0.072 0.000 0.786 16 S N -1.303 114.463 115.700 0.110 0.000 2.348 16 S HA -0.261 4.273 4.470 0.107 0.000 0.221 16 S C 2.013 176.682 174.600 0.115 0.000 1.033 16 S CA 3.375 61.636 58.200 0.101 0.000 1.010 16 S CB -0.384 62.852 63.200 0.060 0.000 0.891 16 S HN 0.069 8.423 8.310 0.073 0.000 0.442 17 V N 1.601 121.561 119.914 0.076 0.000 2.287 17 V HA -0.346 3.774 4.120 0.000 0.000 0.248 17 V C 1.365 177.523 176.094 0.107 0.000 1.053 17 V CA 3.949 66.269 62.300 0.033 0.000 1.027 17 V CB -0.341 31.452 31.823 -0.050 0.000 0.646 17 V HN -0.246 7.979 8.190 0.058 0.000 0.447 18 W N 0.215 121.467 121.300 -0.081 0.000 2.311 18 W HA -0.540 4.051 4.660 -0.115 0.000 0.326 18 W C 1.137 177.654 176.519 -0.002 0.000 1.239 18 W CA 4.199 61.502 57.345 -0.071 0.000 1.258 18 W CB -0.622 28.796 29.460 -0.071 0.000 1.165 18 W HN -0.413 7.913 8.180 0.244 0.000 0.466 19 A N -3.383 119.397 122.820 -0.067 0.000 1.958 19 A HA -0.504 3.473 4.320 -0.571 0.000 0.221 19 A C 1.574 179.065 177.584 -0.155 0.000 1.178 19 A CA 3.296 55.178 52.037 -0.259 0.000 0.642 19 A CB -1.487 17.482 19.000 -0.052 0.000 0.816 19 A HN -0.304 7.982 8.150 0.227 0.000 0.453 20 Y N -0.485 119.740 120.300 -0.125 0.000 2.070 20 Y HA -0.364 4.147 4.550 -0.064 0.000 0.279 20 Y C 1.390 177.239 175.900 -0.084 0.000 1.134 20 Y CA 3.287 61.342 58.100 -0.075 0.000 1.113 20 Y CB 0.036 38.482 38.460 -0.023 0.000 0.981 20 Y HN -1.012 7.254 8.280 0.168 0.115 0.487 21 L N -1.648 119.652 121.223 0.128 0.000 2.137 21 L HA -0.507 3.943 4.340 0.183 0.000 0.213 21 L C 2.006 178.810 176.870 -0.111 0.000 1.085 21 L CA 3.018 57.900 54.840 0.069 0.000 0.760 21 L CB -0.234 41.873 42.059 0.080 0.000 0.893 21 L HN -0.325 8.029 8.230 0.206 0.000 0.434 22 V N -1.604 118.158 119.914 -0.253 0.000 2.261 22 V HA -0.597 3.374 4.120 -0.247 0.000 0.246 22 V C 2.105 178.062 176.094 -0.229 0.000 1.047 22 V CA 4.184 66.306 62.300 -0.298 0.000 1.015 22 V CB -0.288 31.241 31.823 -0.490 0.000 0.642 22 V HN -0.380 7.521 8.190 -0.309 0.104 0.446 23 A N -1.241 121.423 122.820 -0.260 0.000 1.908 23 A HA -0.288 3.916 4.320 -0.192 0.000 0.218 23 A C 1.767 179.222 177.584 -0.215 0.000 1.181 23 A CA 2.655 54.549 52.037 -0.239 0.000 0.627 23 A CB -0.256 18.563 19.000 -0.302 0.000 0.818 23 A HN -0.681 7.295 8.150 -0.290 0.000 0.445 24 L N -3.748 117.330 121.223 -0.242 0.000 2.046 24 L HA -0.269 3.974 4.340 -0.163 0.000 0.208 24 L C 0.978 177.794 176.870 -0.090 0.000 1.077 24 L CA 2.460 57.206 54.840 -0.156 0.000 0.747 24 L CB 0.586 42.581 42.059 -0.107 0.000 0.896 24 L HN -0.599 7.443 8.230 -0.301 0.007 0.432 25 V N -5.365 114.500 119.914 -0.081 0.000 4.508 25 V HA 0.121 4.213 4.120 -0.047 0.000 0.169 25 V C -1.309 174.743 176.094 -0.069 0.000 1.084 25 V CA -0.799 61.469 62.300 -0.053 0.000 1.371 25 V CB 1.716 33.527 31.823 -0.020 0.000 1.878 25 V HN -0.489 7.550 8.190 -0.099 0.091 0.506 26 G N -3.745 105.013 108.800 -0.071 0.000 2.368 26 G HA2 0.013 3.974 3.960 -0.112 0.000 0.293 26 G HA3 0.013 3.937 3.960 -0.060 0.000 0.293 26 G C -1.729 173.125 174.900 -0.077 0.000 1.467 26 G CA -0.252 44.799 45.100 -0.082 0.000 0.804 26 G HN -0.548 7.706 8.290 -0.059 0.000 0.535 27 A N -1.788 120.981 122.820 -0.083 0.000 2.125 27 A HA -0.243 4.037 4.320 -0.066 0.000 0.219 27 A C 1.212 178.808 177.584 0.020 0.000 1.156 27 A CA 2.727 54.739 52.037 -0.041 0.000 0.671 27 A CB 0.107 19.089 19.000 -0.031 0.000 0.794 27 A HN 0.414 8.509 8.150 -0.092 0.000 0.459 28 A N -0.692 122.132 122.820 0.007 0.000 1.832 28 A HA -0.221 4.118 4.320 0.031 0.000 0.214 28 A C 1.393 178.996 177.584 0.032 0.000 1.204 28 A CA 2.286 54.336 52.037 0.022 0.000 0.606 28 A CB -0.527 18.478 19.000 0.009 0.000 0.849 28 A HN -0.071 8.023 8.150 -0.013 0.048 0.445 29 A N -2.540 120.294 122.820 0.022 0.000 2.070 29 A HA -0.089 4.253 4.320 0.036 0.000 0.220 29 A C 2.519 180.138 177.584 0.058 0.000 1.159 29 A CA 2.635 54.693 52.037 0.034 0.000 0.656 29 A CB -0.840 18.174 19.000 0.022 0.000 0.800 29 A HN 0.178 8.333 8.150 0.008 0.000 0.453 30 V N -2.162 117.787 119.914 0.058 0.000 2.591 30 V HA -0.288 3.903 4.120 0.117 0.000 0.249 30 V C 1.358 177.546 176.094 0.156 0.000 1.053 30 V CA 3.299 65.663 62.300 0.107 0.000 1.068 30 V CB -0.509 31.347 31.823 0.056 0.000 0.689 30 V HN -0.075 8.007 8.190 0.033 0.127 0.462 31 T N -0.262 114.369 114.554 0.128 0.000 3.065 31 T HA -0.060 4.376 4.350 0.143 0.000 0.252 31 T C 0.548 175.296 174.700 0.080 0.000 1.099 31 T CA 1.819 63.992 62.100 0.120 0.000 1.063 31 T CB -0.201 68.734 68.868 0.112 0.000 0.948 31 T HN -0.569 7.625 8.240 0.098 0.105 0.506 32 A N 0.655 123.516 122.820 0.069 0.000 2.095 32 A HA 0.116 4.464 4.320 0.046 0.000 0.212 32 A C 0.635 178.254 177.584 0.058 0.000 1.162 32 A CA 1.465 53.534 52.037 0.053 0.000 0.753 32 A CB -0.485 18.540 19.000 0.042 0.000 0.840 32 A HN -0.259 7.789 8.150 0.071 0.145 0.468 33 A N -2.392 120.472 122.820 0.073 0.000 2.259 33 A HA -0.032 4.329 4.320 0.068 0.000 0.208 33 A C -1.331 176.305 177.584 0.086 0.000 1.201 33 A CA -0.818 51.268 52.037 0.081 0.000 0.824 33 A CB -0.274 18.788 19.000 0.102 0.000 0.838 33 A HN -0.472 7.727 8.150 0.082 0.000 0.485 34 N N -3.335 115.410 118.700 0.075 0.000 2.610 34 N HA -0.406 4.364 4.740 0.049 0.000 0.271 34 N C -2.401 173.153 175.510 0.074 0.000 1.146 34 N CA 0.276 53.364 53.050 0.063 0.000 0.711 34 N CB -0.810 37.710 38.487 0.055 0.000 0.883 34 N HN -0.523 7.796 8.380 0.071 0.104 0.548 35 I N 0.070 120.687 120.570 0.078 0.000 2.389 35 I HA 0.240 4.452 4.170 0.070 0.000 0.288 35 I C -0.750 175.357 176.117 -0.018 0.000 0.999 35 I CA -1.226 60.117 61.300 0.071 0.000 1.129 35 I CB 1.868 39.958 38.000 0.151 0.000 1.288 35 I HN -0.342 7.918 8.210 0.084 0.000 0.444 36 R N 6.410 126.865 120.500 -0.074 0.000 2.540 36 R HA 0.281 4.513 4.340 -0.180 0.000 0.287 36 R C -1.006 175.135 176.300 -0.266 0.000 0.980 36 R CA -1.960 54.043 56.100 -0.162 0.000 0.966 36 R CB 2.019 32.252 30.300 -0.113 0.000 1.106 36 R HN 0.158 8.400 8.270 -0.046 0.000 0.480 37 R N 1.718 122.001 120.500 -0.361 0.000 2.598 37 R HA 0.579 4.863 4.340 -0.380 -0.172 0.279 37 R C -0.857 175.287 176.300 -0.260 0.000 0.984 37 R CA -0.794 55.067 56.100 -0.399 0.000 0.999 37 R CB 2.585 32.513 30.300 -0.620 0.000 1.114 37 R HN 0.290 8.346 8.270 -0.356 0.000 0.493 38 A N 2.959 125.652 122.820 -0.212 0.000 2.387 38 A HA 0.435 4.710 4.320 -0.075 0.000 0.298 38 A C -0.562 176.986 177.584 -0.060 0.000 1.165 38 A CA -2.188 49.793 52.037 -0.094 0.000 0.814 38 A CB 2.474 21.460 19.000 -0.024 0.000 1.357 38 A HN 0.175 8.186 8.150 -0.231 0.000 0.443 39 S N -2.037 113.650 115.700 -0.021 0.000 2.420 39 S HA -0.261 4.184 4.470 -0.040 0.000 0.237 39 S C 0.060 174.639 174.600 -0.035 0.000 1.023 39 S CA 2.297 60.479 58.200 -0.031 0.000 0.991 39 S CB 0.181 63.366 63.200 -0.024 0.000 0.792 39 S HN 0.489 8.804 8.310 0.008 0.000 0.488 40 S N -1.903 113.782 115.700 -0.024 0.000 2.671 40 S HA 0.018 4.470 4.470 -0.031 0.000 0.270 40 S C -1.544 173.060 174.600 0.006 0.000 1.166 40 S CA -1.077 57.097 58.200 -0.043 0.000 0.868 40 S CB 1.102 64.238 63.200 -0.108 0.000 1.190 40 S HN -0.917 7.362 8.310 0.009 0.036 0.494 41 D N 0.378 120.741 120.400 -0.060 0.000 2.265 41 D HA -0.264 4.478 4.640 0.170 0.000 0.208 41 D C -0.668 175.577 176.300 -0.093 0.000 0.977 41 D CA 2.499 56.503 54.000 0.006 0.000 0.871 41 D CB 0.215 40.965 40.800 -0.083 0.000 0.925 41 D HN 0.085 8.392 8.370 -0.105 0.000 0.485 42 N N -2.517 115.970 118.700 -0.355 0.000 2.415 42 N HA -0.157 4.310 4.740 -0.455 0.000 0.246 42 N C -1.568 173.919 175.510 -0.038 0.000 1.078 42 N CA 0.038 52.849 53.050 -0.397 0.000 0.942 42 N CB -0.315 37.824 38.487 -0.580 0.000 1.140 42 N HN -0.159 7.936 8.380 -0.400 0.045 0.501 43 H N 2.506 121.659 119.070 0.137 0.000 2.947 43 H HA 0.278 5.131 4.556 0.495 0.000 0.290 43 H C -2.090 173.485 175.328 0.411 0.000 1.430 43 H CA -1.881 54.368 56.048 0.335 0.000 1.189 43 H CB 1.629 31.462 29.762 0.119 0.000 1.875 43 H HN -0.414 7.407 8.280 -0.764 0.000 0.568 44 S N -0.391 115.350 115.700 0.069 0.000 2.578 44 S HA 0.241 4.308 4.470 -0.839 -0.100 0.283 44 S C -0.983 173.417 174.600 -0.332 0.000 1.195 44 S CA 0.054 57.722 58.200 -0.886 0.000 1.050 44 S CB 1.129 63.086 63.200 -2.073 0.000 1.012 44 S HN 0.104 8.538 8.310 0.208 0.000 0.511 45 c N -0.859 117.500 118.600 -0.402 0.000 3.307 45 c HA 0.514 4.975 4.570 -0.181 0.000 0.350 45 c C -1.270 172.413 174.090 -0.679 0.000 1.549 45 c CA -2.953 53.160 56.329 -0.359 0.000 1.396 45 c CB 3.001 45.410 42.510 -0.168 0.000 1.970 45 c HN 0.010 7.808 8.230 -0.529 0.114 0.441 46 A N 0.134 122.214 122.820 -1.233 0.000 2.704 46 A HA -0.419 3.341 4.320 -0.933 0.000 0.299 46 A C 0.230 177.553 177.584 -0.434 0.000 1.507 46 A CA 1.374 52.835 52.037 -0.960 0.000 0.776 46 A CB -1.354 17.141 19.000 -0.841 0.000 1.027 46 A HN 0.605 7.678 8.150 -1.795 0.000 0.475 47 G N -1.669 106.936 108.800 -0.324 0.000 2.598 47 G HA2 -0.448 3.405 3.960 -0.177 0.000 0.244 47 G HA3 -0.448 3.405 3.960 -0.178 0.000 0.244 47 G C -0.423 174.301 174.900 -0.294 0.000 1.302 47 G CA 0.007 44.971 45.100 -0.226 0.000 0.903 47 G HN 0.003 8.104 8.290 -0.308 0.005 0.575 48 N N 2.836 121.400 118.700 -0.227 0.000 2.652 48 N HA -0.059 4.452 4.740 -0.382 0.000 0.259 48 N C -0.792 174.587 175.510 -0.218 0.000 1.240 48 N CA 0.425 53.325 53.050 -0.251 0.000 0.951 48 N CB -0.848 37.562 38.487 -0.129 0.000 1.281 48 N HN 0.276 8.558 8.380 -0.163 0.000 0.507 49 R N -2.570 117.774 120.500 -0.260 0.000 2.310 49 R HA 0.190 4.474 4.340 -0.094 0.000 0.199 49 R C -0.385 175.808 176.300 -0.179 0.000 0.891 49 R CA 0.091 56.092 56.100 -0.164 0.000 1.060 49 R CB 2.678 32.896 30.300 -0.137 0.000 1.188 49 R HN -0.346 7.621 8.270 -0.326 0.107 0.607 50 G N -2.901 105.713 108.800 -0.309 0.000 2.568 50 G HA2 0.530 4.461 3.960 -0.107 0.000 0.313 50 G HA3 0.530 4.364 3.960 -0.249 -0.023 0.313 50 G C -2.479 172.211 174.900 -0.350 0.000 1.227 50 G CA -1.359 43.595 45.100 -0.242 0.000 0.979 50 G HN -0.600 7.450 8.290 -0.401 0.000 0.486 51 W N -1.743 119.495 121.300 -0.104 0.000 3.038 51 W HA 0.356 5.053 4.660 -0.083 -0.087 0.347 51 W C -2.484 173.961 176.519 -0.124 0.000 1.219 51 W CA -1.200 56.089 57.345 -0.093 0.000 1.142 51 W CB 5.130 34.556 29.460 -0.056 0.000 1.484 51 W HN 0.114 8.332 8.180 0.063 0.000 0.586 52 c N 0.788 119.573 118.600 0.309 0.000 2.298 52 c HA 0.534 5.342 4.570 0.054 -0.206 0.323 52 c C -1.195 172.960 174.090 0.109 0.000 1.284 52 c CA -1.635 54.735 56.329 0.068 0.000 1.577 52 c CB -0.233 42.158 42.510 -0.197 0.000 2.249 52 c HN 0.116 8.701 8.230 0.592 0.000 0.497 53 R N 6.165 126.750 120.500 0.142 0.000 2.808 53 R HA 0.447 4.948 4.340 0.267 0.000 0.272 53 R C 0.775 177.164 176.300 0.149 0.000 0.995 53 R CA -2.175 54.032 56.100 0.179 0.000 0.917 53 R CB 2.438 32.734 30.300 -0.007 0.000 1.217 53 R HN 0.437 8.775 8.270 0.114 0.000 0.471 54 S N 1.183 116.871 115.700 -0.020 0.000 2.380 54 S HA -0.371 3.495 4.470 -1.008 0.000 0.229 54 S C -0.075 174.501 174.600 -0.041 0.000 1.043 54 S CA 2.894 60.843 58.200 -0.419 0.000 1.038 54 S CB 0.206 63.202 63.200 -0.339 0.000 0.872 54 S HN 0.443 8.817 8.310 0.107 0.000 0.456 55 K N -0.084 120.336 120.400 0.033 0.000 2.430 55 K HA 0.110 4.575 4.320 0.241 0.000 0.268 55 K C -2.230 174.317 176.600 -0.088 0.000 1.043 55 K CA -0.962 55.374 56.287 0.081 0.000 0.899 55 K CB 2.037 34.568 32.500 0.051 0.000 1.472 55 K HN -0.598 7.639 8.250 -0.010 0.007 0.451 56 c N -1.988 116.526 118.600 -0.144 0.000 2.771 56 c HA 0.316 4.457 4.570 -0.715 0.000 0.333 56 c C -0.678 173.269 174.090 -0.238 0.000 1.267 56 c CA -0.673 55.427 56.329 -0.382 0.000 1.721 56 c CB 0.601 42.971 42.510 -0.234 0.000 2.222 56 c HN -0.048 8.138 8.230 -0.073 0.000 0.485 57 F N -0.571 119.422 119.950 0.072 0.000 2.373 57 F HA 0.191 4.753 4.527 0.058 0.000 0.302 57 F C 1.952 177.809 175.800 0.095 0.000 1.247 57 F CA -1.718 56.328 58.000 0.077 0.000 1.169 57 F CB 0.324 39.378 39.000 0.089 0.000 1.309 57 F HN -0.029 7.737 8.300 -0.890 0.000 0.537 58 R N -0.214 120.473 120.500 0.311 0.000 2.090 58 R HA -0.237 4.205 4.340 0.169 0.000 0.228 58 R C 1.169 177.636 176.300 0.279 0.000 1.110 58 R CA 2.286 58.517 56.100 0.218 0.000 0.973 58 R CB -0.073 30.322 30.300 0.158 0.000 0.869 58 R HN 0.406 8.864 8.270 0.314 0.000 0.440 59 H N -2.982 116.189 119.070 0.168 0.000 2.563 59 H HA -0.028 4.590 4.556 0.104 0.000 0.272 59 H C -0.688 174.748 175.328 0.180 0.000 1.005 59 H CA 0.522 56.656 56.048 0.143 0.000 1.171 59 H CB 0.430 30.270 29.762 0.130 0.000 1.351 59 H HN -0.009 8.510 8.280 0.399 0.000 0.602 60 E N -4.950 115.423 120.200 0.287 0.000 2.447 60 E HA 0.292 4.812 4.350 0.283 0.000 0.251 60 E C -1.829 174.946 176.600 0.291 0.000 0.910 60 E CA -1.658 54.902 56.400 0.266 0.000 0.841 60 E CB 4.183 34.005 29.700 0.204 0.000 1.403 60 E HN -0.907 7.436 8.360 0.315 0.206 0.400 61 Y N -4.751 115.551 120.300 0.004 0.000 3.141 61 Y HA 0.310 4.846 4.550 -0.023 0.000 0.290 61 Y C -2.542 173.345 175.900 -0.021 0.000 1.817 61 Y CA -1.667 56.424 58.100 -0.015 0.000 1.067 61 Y CB 0.977 39.433 38.460 -0.006 0.000 1.645 61 Y HN 0.007 8.472 8.280 0.307 0.000 0.470 62 V N 1.040 120.731 119.914 -0.371 0.000 2.357 62 V HA 0.201 4.181 4.120 -0.446 -0.127 0.281 62 V C -1.207 174.698 176.094 -0.315 0.000 1.015 62 V CA -1.375 60.687 62.300 -0.397 0.000 0.827 62 V CB 2.325 34.027 31.823 -0.202 0.000 1.018 62 V HN 0.024 8.277 8.190 0.105 0.000 0.432 63 D N 6.960 127.079 120.400 -0.469 0.000 2.449 63 D HA -0.224 4.673 4.640 0.429 0.000 0.278 63 D C 1.297 177.731 176.300 0.223 0.000 1.417 63 D CA 0.433 54.486 54.000 0.087 0.000 1.192 63 D CB -1.462 39.420 40.800 0.136 0.000 1.129 63 D HN -0.049 7.914 8.370 -0.679 0.000 0.539 64 T N 1.678 116.366 114.554 0.223 0.000 2.836 64 T HA -0.523 3.892 4.350 0.107 0.000 0.268 64 T C 0.907 175.697 174.700 0.151 0.000 1.080 64 T CA 3.324 65.514 62.100 0.150 0.000 1.128 64 T CB -0.317 68.623 68.868 0.120 0.000 0.839 64 T HN 0.130 8.536 8.240 0.278 0.000 0.507 65 Y N 0.293 120.656 120.300 0.106 0.000 2.184 65 Y HA -0.226 4.289 4.550 -0.059 0.000 0.290 65 Y C 1.506 177.343 175.900 -0.106 0.000 1.129 65 Y CA 2.797 60.887 58.100 -0.017 0.000 1.144 65 Y CB 0.063 38.531 38.460 0.013 0.000 0.995 65 Y HN -0.441 8.035 8.280 0.411 0.050 0.513 66 Y N -2.700 117.809 120.300 0.348 0.000 2.490 66 Y HA -0.113 4.642 4.550 0.341 0.000 0.281 66 Y C 1.157 177.185 175.900 0.214 0.000 1.174 66 Y CA 1.236 59.500 58.100 0.274 0.000 1.295 66 Y CB -0.440 38.129 38.460 0.181 0.000 1.062 66 Y HN -0.448 8.224 8.280 0.652 0.000 0.522 67 S N 0.878 116.751 115.700 0.289 0.000 2.440 67 S HA -0.436 4.204 4.470 0.284 0.000 0.240 67 S C 0.946 175.698 174.600 0.254 0.000 1.014 67 S CA 3.317 61.676 58.200 0.265 0.000 0.980 67 S CB -0.215 63.120 63.200 0.226 0.000 0.775 67 S HN -0.058 8.250 8.310 0.266 0.161 0.499 68 A N 0.706 123.673 122.820 0.245 0.000 1.826 68 A HA -0.209 4.267 4.320 0.260 0.000 0.214 68 A C 0.783 178.656 177.584 0.481 0.000 1.212 68 A CA 2.646 54.886 52.037 0.338 0.000 0.605 68 A CB -0.722 18.410 19.000 0.221 0.000 0.861 68 A HN -0.890 7.330 8.150 0.198 0.049 0.447 69 V N -2.742 117.514 119.914 0.570 0.000 2.428 69 V HA -0.418 3.722 4.120 0.033 0.000 0.255 69 V C 1.709 178.093 176.094 0.483 0.000 1.080 69 V CA 2.703 65.231 62.300 0.379 0.000 1.083 69 V CB -0.388 31.724 31.823 0.482 0.000 0.665 69 V HN -0.229 8.298 8.190 0.562 0.000 0.461 70 c N -3.974 114.855 118.600 0.381 0.000 2.496 70 c HA -0.324 4.221 4.570 -0.239 -0.119 0.281 70 c C 0.406 174.593 174.090 0.162 0.000 1.250 70 c CA 2.791 59.196 56.329 0.127 0.000 1.717 70 c CB -0.402 42.132 42.510 0.040 0.000 2.082 70 c HN -0.496 7.914 8.230 0.353 0.031 0.472 71 G N -4.120 104.743 108.800 0.105 0.000 2.601 71 G HA2 -0.376 3.601 3.960 0.029 0.000 0.224 71 G HA3 -0.376 3.798 3.960 0.043 -0.189 0.224 71 G C -0.207 174.661 174.900 -0.052 0.000 1.171 71 G CA 0.195 45.317 45.100 0.036 0.000 1.009 71 G HN -0.480 7.889 8.290 0.130 0.000 0.589 72 R N 2.754 123.238 120.500 -0.026 0.000 2.139 72 R HA -0.180 4.056 4.340 -0.172 0.000 0.243 72 R C 0.630 176.691 176.300 -0.397 0.000 1.145 72 R CA 1.709 57.736 56.100 -0.120 0.000 0.976 72 R CB -0.043 30.282 30.300 0.042 0.000 0.866 72 R HN 0.335 8.620 8.270 0.024 0.000 0.449 73 Y N -4.854 115.163 120.300 -0.471 0.000 2.378 73 Y HA -0.125 4.013 4.550 -0.688 0.000 0.351 73 Y C 0.130 175.545 175.900 -0.809 0.000 1.351 73 Y CA 0.439 58.177 58.100 -0.604 0.000 1.616 73 Y CB 1.036 39.324 38.460 -0.287 0.000 1.622 73 Y HN -0.587 7.823 8.280 0.248 0.018 0.568 74 F N -3.369 116.632 119.950 0.083 0.000 2.539 74 F HA 0.241 4.783 4.527 0.024 0.000 0.318 74 F C -0.739 175.047 175.800 -0.024 0.000 1.135 74 F CA -1.524 56.480 58.000 0.007 0.000 0.915 74 F CB 3.173 42.144 39.000 -0.048 0.000 1.176 74 F HN -0.016 8.291 8.300 0.010 0.000 0.440 75 c N 6.112 124.806 118.600 0.157 0.000 2.459 75 c HA 0.428 5.129 4.570 0.020 -0.118 0.358 75 c C -0.077 173.975 174.090 -0.064 0.000 1.162 75 c CA -0.083 56.269 56.329 0.038 0.000 1.559 75 c CB -1.822 40.733 42.510 0.074 0.000 2.132 75 c HN 0.697 9.055 8.230 0.213 0.000 0.536 76 c N 7.206 125.746 118.600 -0.100 0.000 2.580 76 c HA 0.641 5.170 4.570 -0.403 -0.201 0.371 76 c C -0.591 173.322 174.090 -0.294 0.000 1.308 76 c CA -1.007 55.162 56.329 -0.267 0.000 2.428 76 c CB 1.129 43.500 42.510 -0.231 0.000 2.529 76 c HN 0.490 8.701 8.230 -0.032 0.000 0.657 77 R N -1.740 118.484 120.500 -0.460 0.000 2.766 77 R HA 0.356 4.665 4.340 -0.052 0.000 0.270 77 R C -2.026 174.420 176.300 0.242 0.000 1.035 77 R CA -1.025 54.994 56.100 -0.135 0.000 0.911 77 R CB 5.121 35.319 30.300 -0.170 0.000 1.243 77 R HN 0.046 7.891 8.270 -0.708 0.000 0.460 78 S N 0.716 116.584 115.700 0.279 0.000 2.422 78 S HA 0.177 4.796 4.470 0.248 0.000 0.308 78 S C -0.345 174.359 174.600 0.173 0.000 1.097 78 S CA -0.810 57.530 58.200 0.233 0.000 1.099 78 S CB 1.258 64.536 63.200 0.129 0.000 0.976 78 S HN 0.368 8.790 8.310 0.186 0.000 0.471 79 R N 0.000 120.526 120.500 0.043 0.000 2.786 79 R HA 0.000 4.226 4.340 -0.190 0.000 0.208 79 R CA 0.000 55.999 56.100 -0.168 0.000 0.921 79 R CB 0.000 30.084 30.300 -0.361 0.000 0.687 79 R HN 0.000 8.321 8.270 0.085 0.000 0.535