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 1rto_1_B 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 4.410 4.470 -0.100 0.000 0.327 1 S C 0.000 174.453 174.600 -0.244 0.000 1.055 1 S CA 0.000 58.117 58.200 -0.139 0.000 1.107 1 S CB 0.000 63.126 63.200 -0.123 0.000 0.593 2 P HA 0.140 4.381 4.420 -0.298 0.000 0.200 2 P C -1.064 175.860 177.300 -0.626 0.000 1.198 2 P CA 0.682 63.617 63.100 -0.275 0.000 0.892 2 P CB 0.551 32.228 31.700 -0.039 0.000 0.724 3 Y N -3.229 117.065 120.300 -0.009 0.000 2.803 3 Y HA 0.116 4.662 4.550 -0.007 0.000 0.265 3 Y C -1.528 174.366 175.900 -0.011 0.000 0.992 3 Y CA -0.506 57.589 58.100 -0.009 0.000 1.174 3 Y CB 0.744 39.199 38.460 -0.009 0.000 1.154 3 Y HN -0.417 7.881 8.280 0.029 0.000 0.582 4 S N 4.333 120.074 115.700 0.068 0.000 3.697 4 S HA 0.177 4.677 4.470 0.051 0.000 0.207 4 S C 0.401 175.030 174.600 0.047 0.000 1.459 4 S CA -0.250 57.977 58.200 0.045 0.000 1.122 4 S CB -0.722 62.485 63.200 0.011 0.000 1.311 4 S HN 0.254 8.566 8.310 0.004 0.000 0.487 5 S N 2.435 118.179 115.700 0.074 0.000 3.324 5 S HA 0.114 4.612 4.470 0.047 0.000 0.229 5 S C -0.994 173.627 174.600 0.035 0.000 1.417 5 S CA -0.594 57.640 58.200 0.057 0.000 1.211 5 S CB -0.524 62.722 63.200 0.077 0.000 1.157 5 S HN -0.224 8.079 8.310 0.107 0.071 0.491 6 D N 1.576 121.991 120.400 0.024 0.000 2.552 6 D HA 0.224 4.872 4.640 0.013 0.000 0.239 6 D C -0.964 175.342 176.300 0.011 0.000 1.139 6 D CA -0.562 53.446 54.000 0.012 0.000 0.914 6 D CB 2.089 42.890 40.800 0.001 0.000 1.461 6 D HN -0.638 7.662 8.370 0.024 0.085 0.462 7 T N -1.307 113.253 114.554 0.011 0.000 2.860 7 T HA 0.016 4.381 4.350 0.025 0.000 0.299 7 T C -0.298 174.409 174.700 0.012 0.000 1.045 7 T CA 0.117 62.228 62.100 0.019 0.000 1.071 7 T CB 0.561 69.445 68.868 0.026 0.000 0.985 7 T HN -0.206 8.039 8.240 0.008 0.000 0.537 8 T N 2.451 117.021 114.554 0.026 0.000 2.797 8 T HA 0.223 4.568 4.350 -0.009 0.000 0.279 8 T C -1.850 172.871 174.700 0.035 0.000 0.991 8 T CA -1.814 60.297 62.100 0.017 0.000 0.979 8 T CB 0.890 69.774 68.868 0.028 0.000 0.943 8 T HN -0.081 8.184 8.240 0.041 0.000 0.444 9 P HA 0.066 4.534 4.420 0.080 0.000 0.268 9 P C -2.063 175.253 177.300 0.026 0.000 1.541 9 P CA -0.406 62.730 63.100 0.060 0.000 1.093 9 P CB -1.031 30.721 31.700 0.087 0.000 1.551 10 c N 2.892 121.478 118.600 -0.024 0.000 2.264 10 c HA 0.097 4.509 4.570 -0.262 0.000 0.324 10 c C -0.158 173.516 174.090 -0.693 0.000 1.267 10 c CA -0.156 55.989 56.329 -0.306 0.000 1.618 10 c CB -0.836 41.566 42.510 -0.179 0.000 2.278 10 c HN -0.088 8.177 8.230 0.058 0.000 0.499 11 c N 6.090 124.297 118.600 -0.655 0.000 2.295 11 c HA 0.147 4.528 4.570 -0.314 0.000 0.331 11 c C -0.339 173.282 174.090 -0.781 0.000 1.280 11 c CA 0.338 56.360 56.329 -0.511 0.000 1.746 11 c CB -0.157 42.270 42.510 -0.138 0.000 2.328 11 c HN 0.270 8.236 8.230 -0.440 0.000 0.521 12 F N 2.457 122.330 119.950 -0.128 0.000 2.752 12 F HA 0.188 4.579 4.527 -0.227 0.000 0.310 12 F C 0.103 175.554 175.800 -0.580 0.000 1.097 12 F CA -0.581 57.263 58.000 -0.260 0.000 1.238 12 F CB 0.271 39.189 39.000 -0.137 0.000 1.061 12 F HN 0.387 8.784 8.300 0.161 0.000 0.591 13 A N -0.739 121.937 122.820 -0.241 0.000 2.264 13 A HA 0.024 4.136 4.320 -0.347 0.000 0.304 13 A C -1.657 175.638 177.584 -0.481 0.000 1.100 13 A CA -0.427 51.418 52.037 -0.320 0.000 0.839 13 A CB 1.134 20.109 19.000 -0.041 0.000 1.121 13 A HN -0.792 7.345 8.150 -0.021 0.000 0.496 14 Y N -2.048 118.316 120.300 0.106 0.000 2.373 14 Y HA 0.017 4.764 4.550 0.112 -0.131 0.327 14 Y C -0.588 175.398 175.900 0.143 0.000 1.036 14 Y CA -1.783 56.382 58.100 0.109 0.000 1.265 14 Y CB 1.071 39.577 38.460 0.076 0.000 1.108 14 Y HN -0.040 8.232 8.280 -0.014 0.000 0.471 15 I N 4.763 125.537 120.570 0.340 0.000 2.662 15 I HA -0.185 4.102 4.170 0.195 0.000 0.285 15 I C -0.339 175.979 176.117 0.335 0.000 1.161 15 I CA 0.403 61.867 61.300 0.274 0.000 1.415 15 I CB 1.359 39.506 38.000 0.246 0.000 1.385 15 I HN -0.384 8.041 8.210 0.358 0.000 0.552 16 A N 8.485 131.446 122.820 0.235 0.000 1.929 16 A HA -0.123 4.374 4.320 0.295 0.000 0.216 16 A C 0.379 178.105 177.584 0.237 0.000 1.176 16 A CA 1.839 54.022 52.037 0.243 0.000 0.628 16 A CB 0.004 19.092 19.000 0.146 0.000 0.816 16 A HN 0.413 8.666 8.150 0.173 0.000 0.444 17 R N -1.168 119.378 120.500 0.077 0.000 2.490 17 R HA 0.204 4.458 4.340 -0.143 0.000 0.278 17 R C -2.077 173.937 176.300 -0.478 0.000 1.069 17 R CA -1.893 54.123 56.100 -0.139 0.000 1.080 17 R CB -0.483 29.739 30.300 -0.131 0.000 1.030 17 R HN -0.205 8.111 8.270 0.077 0.000 0.491 18 P HA 0.091 2.245 4.420 -3.776 0.000 0.277 18 P C -1.474 175.277 177.300 -0.915 0.000 1.271 18 P CA -1.023 60.910 63.100 -1.945 0.000 0.795 18 P CB 0.577 31.280 31.700 -1.662 0.000 1.101 19 L N -2.974 117.816 121.223 -0.722 0.000 2.335 19 L HA 0.504 4.642 4.340 -0.337 0.000 0.268 19 L C -1.983 174.713 176.870 -0.291 0.000 1.016 19 L CA -3.212 51.392 54.840 -0.393 0.000 0.805 19 L CB -0.360 41.475 42.059 -0.374 0.000 1.311 19 L HN -0.221 7.525 8.230 -0.807 0.000 0.456 20 P HA 0.141 4.476 4.420 -0.142 0.000 0.282 20 P C -0.073 177.080 177.300 -0.245 0.000 1.274 20 P CA -0.672 62.309 63.100 -0.198 0.000 0.770 20 P CB 0.779 32.348 31.700 -0.218 0.000 0.867 21 R N 5.871 126.237 120.500 -0.222 0.000 2.328 21 R HA -0.318 3.646 4.340 -0.626 0.000 0.207 21 R C 0.847 177.085 176.300 -0.103 0.000 1.056 21 R CA 1.549 57.471 56.100 -0.297 0.000 1.016 21 R CB -0.329 29.934 30.300 -0.063 0.000 0.872 21 R HN 0.550 8.768 8.270 -0.086 0.000 0.471 22 A N -4.073 118.750 122.820 0.006 0.000 2.275 22 A HA -0.002 4.328 4.320 0.016 0.000 0.212 22 A C -1.015 176.642 177.584 0.121 0.000 1.201 22 A CA 0.668 52.758 52.037 0.089 0.000 0.843 22 A CB -0.209 18.890 19.000 0.165 0.000 0.873 22 A HN 0.124 8.199 8.150 0.002 0.076 0.492 23 H N -4.844 114.160 119.070 -0.110 0.000 3.052 23 H HA 0.196 4.720 4.556 -0.053 0.000 0.257 23 H C -1.396 173.881 175.328 -0.085 0.000 1.193 23 H CA -1.418 54.582 56.048 -0.081 0.000 1.072 23 H CB 2.074 31.790 29.762 -0.077 0.000 1.685 23 H HN -0.478 7.678 8.280 0.089 0.177 0.630 24 I N 1.115 121.665 120.570 -0.033 0.000 2.241 24 I HA -0.099 4.075 4.170 0.008 0.000 0.294 24 I C -0.412 175.721 176.117 0.027 0.000 1.145 24 I CA -0.066 61.211 61.300 -0.039 0.000 1.261 24 I CB -1.177 36.698 38.000 -0.208 0.000 1.475 24 I HN -0.558 7.609 8.210 -0.071 0.000 0.533 25 K N 7.157 127.585 120.400 0.046 0.000 1.969 25 K HA -0.219 4.115 4.320 0.024 0.000 0.216 25 K C -0.101 176.551 176.600 0.086 0.000 1.048 25 K CA 1.954 58.270 56.287 0.049 0.000 0.948 25 K CB 0.627 33.156 32.500 0.048 0.000 0.726 25 K HN 0.108 8.387 8.250 0.048 0.000 0.442 26 E N -5.462 114.809 120.200 0.119 0.000 2.390 26 E HA 0.202 4.643 4.350 0.151 0.000 0.280 26 E C -2.430 174.239 176.600 0.114 0.000 0.992 26 E CA -1.215 55.257 56.400 0.119 0.000 0.790 26 E CB 2.840 32.581 29.700 0.069 0.000 1.248 26 E HN -0.560 7.872 8.360 0.121 0.000 0.447 27 Y N -2.598 117.670 120.300 -0.053 0.000 2.753 27 Y HA 1.002 5.237 4.550 -0.691 -0.100 0.324 27 Y C -1.765 173.915 175.900 -0.367 0.000 1.147 27 Y CA -2.692 55.129 58.100 -0.464 0.000 1.173 27 Y CB 3.557 41.589 38.460 -0.714 0.000 1.361 27 Y HN -0.167 8.013 8.280 -0.167 0.000 0.545 28 F N -6.733 113.079 119.950 -0.230 0.000 2.769 28 F HA 0.322 4.621 4.527 -0.381 0.000 0.313 28 F C -2.396 173.286 175.800 -0.196 0.000 1.146 28 F CA -1.627 56.221 58.000 -0.254 0.000 0.934 28 F CB 0.800 39.707 39.000 -0.155 0.000 1.283 28 F HN 0.014 7.726 8.300 -0.979 0.000 0.443 29 Y N -0.787 119.663 120.300 0.249 0.000 2.334 29 Y HA 0.539 5.271 4.550 0.083 -0.132 0.325 29 Y C 0.476 176.488 175.900 0.187 0.000 1.308 29 Y CA -0.244 57.946 58.100 0.150 0.000 1.389 29 Y CB 2.056 40.565 38.460 0.083 0.000 1.328 29 Y HN 0.143 8.736 8.280 0.523 0.000 0.532 30 T N -2.507 112.204 114.554 0.262 0.000 2.956 30 T HA 0.338 4.770 4.350 0.137 0.000 0.312 30 T C -1.868 172.879 174.700 0.078 0.000 1.151 30 T CA -0.827 61.360 62.100 0.145 0.000 1.024 30 T CB 2.089 71.023 68.868 0.109 0.000 1.140 30 T HN 0.612 9.006 8.240 0.257 0.000 0.473 31 S N 2.602 118.329 115.700 0.045 0.000 2.764 31 S HA 0.036 4.511 4.470 0.009 0.000 0.289 31 S C -0.294 174.321 174.600 0.025 0.000 1.235 31 S CA -0.564 57.653 58.200 0.028 0.000 1.081 31 S CB 0.928 64.153 63.200 0.041 0.000 1.319 31 S HN -0.015 8.321 8.310 0.043 0.000 0.492 32 G N 2.660 111.476 108.800 0.026 0.000 5.306 32 G HA2 -0.372 3.601 3.960 0.021 0.000 0.318 32 G HA3 -0.372 3.599 3.960 0.019 0.000 0.318 32 G C -0.034 174.886 174.900 0.033 0.000 1.413 32 G CA 1.366 46.480 45.100 0.024 0.000 0.981 32 G HN 0.263 8.569 8.290 0.028 0.000 0.788 33 K N 2.148 122.569 120.400 0.034 0.000 2.745 33 K HA 0.172 4.521 4.320 0.048 0.000 0.223 33 K C -1.109 175.539 176.600 0.079 0.000 1.057 33 K CA -0.648 55.669 56.287 0.050 0.000 1.217 33 K CB -0.031 32.494 32.500 0.042 0.000 0.993 33 K HN -0.123 8.117 8.250 0.027 0.026 0.478 34 c N -2.458 116.187 118.600 0.076 0.000 2.779 34 c HA 0.290 4.993 4.570 0.221 0.000 0.314 34 c C 0.602 174.787 174.090 0.158 0.000 1.231 34 c CA -1.962 54.437 56.329 0.117 0.000 1.652 34 c CB 2.623 45.102 42.510 -0.052 0.000 2.198 34 c HN -0.422 7.726 8.230 0.056 0.115 0.483 35 S N 0.746 116.630 115.700 0.308 0.000 2.382 35 S HA -0.258 4.311 4.470 0.165 0.000 0.228 35 S C -1.159 173.540 174.600 0.164 0.000 1.027 35 S CA 2.606 60.950 58.200 0.240 0.000 0.991 35 S CB 0.176 63.568 63.200 0.321 0.000 0.823 35 S HN 0.403 9.070 8.310 0.594 0.000 0.469 36 N N -3.164 115.616 118.700 0.133 0.000 2.405 36 N HA 0.235 5.029 4.740 0.090 0.000 0.274 36 N C -2.942 172.595 175.510 0.045 0.000 1.170 36 N CA -1.881 51.227 53.050 0.098 0.000 0.848 36 N CB 1.482 40.060 38.487 0.151 0.000 1.629 36 N HN -0.423 8.008 8.380 0.106 0.013 0.481 37 P HA 0.348 5.044 4.420 0.049 -0.247 0.281 37 P C -1.942 175.427 177.300 0.114 0.000 1.252 37 P CA -0.544 62.599 63.100 0.071 0.000 0.778 37 P CB 0.561 32.299 31.700 0.063 0.000 0.895 38 A N 1.635 124.525 122.820 0.117 0.000 2.583 38 A HA 0.263 4.652 4.320 0.116 0.000 0.289 38 A C -2.582 175.031 177.584 0.048 0.000 1.151 38 A CA -1.155 50.965 52.037 0.139 0.000 0.695 38 A CB 3.322 22.496 19.000 0.290 0.000 1.290 38 A HN 0.116 8.320 8.150 0.089 0.000 0.419 39 V N -2.464 117.380 119.914 -0.116 0.000 3.109 39 V HA 0.190 4.056 4.120 -0.580 -0.094 0.317 39 V C -0.687 175.156 176.094 -0.419 0.000 1.074 39 V CA -0.825 61.188 62.300 -0.477 0.000 1.033 39 V CB 2.335 33.694 31.823 -0.774 0.000 1.111 39 V HN -0.055 8.090 8.190 -0.075 0.000 0.458 40 V N 2.804 122.306 119.914 -0.688 0.000 2.532 40 V HA 0.448 4.616 4.120 -0.338 -0.251 0.294 40 V C -1.384 174.191 176.094 -0.865 0.000 1.036 40 V CA -1.144 60.752 62.300 -0.674 0.000 0.876 40 V CB 2.628 33.995 31.823 -0.761 0.000 1.012 40 V HN 0.212 7.898 8.190 -0.840 0.000 0.432 41 F N 7.833 127.629 119.950 -0.256 0.000 2.390 41 F HA 0.223 4.683 4.527 -0.113 0.000 0.361 41 F C -0.556 175.168 175.800 -0.126 0.000 1.124 41 F CA -0.917 56.996 58.000 -0.145 0.000 1.149 41 F CB 0.650 39.634 39.000 -0.027 0.000 1.160 41 F HN -0.011 8.262 8.300 -0.045 0.000 0.501 42 V N 7.088 127.027 119.914 0.041 0.000 2.394 42 V HA 0.663 5.092 4.120 0.094 -0.252 0.282 42 V C 0.600 176.762 176.094 0.113 0.000 1.031 42 V CA -1.661 60.693 62.300 0.091 0.000 0.881 42 V CB 0.681 32.599 31.823 0.157 0.000 0.982 42 V HN 0.298 8.486 8.190 -0.003 0.000 0.451 43 T N 5.008 119.620 114.554 0.097 0.000 2.865 43 T HA 0.630 5.248 4.350 0.071 -0.225 0.302 43 T C 1.607 176.344 174.700 0.063 0.000 1.078 43 T CA -2.174 59.973 62.100 0.079 0.000 0.942 43 T CB 1.603 70.524 68.868 0.088 0.000 1.387 43 T HN 0.092 8.389 8.240 0.096 0.000 0.557 44 R N -1.019 119.503 120.500 0.036 0.000 2.236 44 R HA -0.130 4.221 4.340 0.018 0.000 0.208 44 R C 0.985 177.303 176.300 0.029 0.000 1.036 44 R CA 2.106 58.213 56.100 0.012 0.000 1.001 44 R CB -0.076 30.197 30.300 -0.046 0.000 0.896 44 R HN 0.060 8.351 8.270 0.036 0.000 0.464 45 K N -1.762 118.667 120.400 0.049 0.000 2.627 45 K HA 0.060 4.403 4.320 0.038 0.000 0.212 45 K C -0.964 175.668 176.600 0.053 0.000 1.041 45 K CA -0.527 55.789 56.287 0.049 0.000 1.205 45 K CB -1.051 31.484 32.500 0.059 0.000 0.936 45 K HN -0.642 7.603 8.250 0.064 0.044 0.489 46 N N -3.477 115.258 118.700 0.059 0.000 2.693 46 N HA -0.448 4.342 4.740 0.083 0.000 0.249 46 N C -1.199 174.359 175.510 0.080 0.000 1.119 46 N CA 1.541 54.633 53.050 0.071 0.000 0.717 46 N CB -0.771 37.749 38.487 0.056 0.000 1.071 46 N HN -0.356 7.943 8.380 0.056 0.114 0.555 47 R N -1.565 118.983 120.500 0.080 0.000 2.196 47 R HA 0.116 4.501 4.340 0.075 0.000 0.340 47 R C -0.891 175.466 176.300 0.095 0.000 1.043 47 R CA -0.952 55.196 56.100 0.079 0.000 0.883 47 R CB -0.330 30.010 30.300 0.066 0.000 1.078 47 R HN -0.866 7.414 8.270 0.077 0.036 0.462 48 Q N 4.428 124.291 119.800 0.106 0.000 2.274 48 Q HA 0.034 4.434 4.340 0.100 0.000 0.256 48 Q C -0.899 175.158 176.000 0.096 0.000 0.927 48 Q CA 0.543 56.414 55.803 0.113 0.000 0.939 48 Q CB 0.953 29.789 28.738 0.164 0.000 1.201 48 Q HN 0.363 8.693 8.270 0.101 0.000 0.426 49 V N 4.479 124.448 119.914 0.092 0.000 3.019 49 V HA 0.296 4.486 4.120 0.116 0.000 0.317 49 V C -1.865 174.303 176.094 0.124 0.000 1.094 49 V CA -1.426 60.952 62.300 0.130 0.000 1.000 49 V CB 4.237 36.169 31.823 0.182 0.000 1.060 49 V HN 0.096 8.221 8.190 0.068 0.106 0.443 50 c N 1.636 120.333 118.600 0.162 0.000 2.329 50 c HA 0.665 5.452 4.570 0.080 -0.169 0.329 50 c C -1.046 173.230 174.090 0.309 0.000 1.275 50 c CA -1.970 54.459 56.329 0.166 0.000 1.726 50 c CB -0.063 42.520 42.510 0.122 0.000 2.291 50 c HN 0.330 8.662 8.230 0.170 0.000 0.514 51 A N 3.278 126.252 122.820 0.255 0.000 2.398 51 A HA 0.388 4.913 4.320 0.342 0.000 0.301 51 A C -2.326 175.226 177.584 -0.055 0.000 1.041 51 A CA -1.034 51.147 52.037 0.241 0.000 0.711 51 A CB 3.448 22.717 19.000 0.449 0.000 1.240 51 A HN 0.226 8.332 8.150 0.099 0.103 0.420 52 N N 1.660 120.166 118.700 -0.322 0.000 2.524 52 N HA 0.283 4.637 4.740 -0.643 0.000 0.283 52 N C -0.435 174.808 175.510 -0.447 0.000 1.142 52 N CA -2.878 49.759 53.050 -0.689 0.000 0.984 52 N CB 1.706 39.453 38.487 -1.232 0.000 1.155 52 N HN 0.277 8.528 8.380 -0.216 0.000 0.467 53 P HA 0.051 4.332 4.420 -0.232 0.000 0.249 53 P C -1.054 176.107 177.300 -0.231 0.000 1.241 53 P CA 0.574 63.546 63.100 -0.215 0.000 0.781 53 P CB 0.415 32.080 31.700 -0.059 0.000 1.088 54 E N -2.605 117.426 120.200 -0.281 0.000 2.444 54 E HA 0.004 4.253 4.350 -0.170 0.000 0.191 54 E C 0.054 176.511 176.600 -0.239 0.000 1.041 54 E CA -0.354 55.915 56.400 -0.218 0.000 0.883 54 E CB -0.383 29.202 29.700 -0.191 0.000 1.024 54 E HN 0.163 8.206 8.360 -0.360 0.101 0.470 55 K N -0.658 119.532 120.400 -0.349 0.000 2.399 55 K HA 0.084 4.246 4.320 -0.263 0.000 0.247 55 K C 0.092 176.474 176.600 -0.364 0.000 1.036 55 K CA -1.175 54.868 56.287 -0.407 0.000 0.977 55 K CB 1.135 33.170 32.500 -0.776 0.000 1.272 55 K HN -0.811 7.113 8.250 -0.406 0.083 0.501 56 K N -1.242 118.969 120.400 -0.315 0.000 2.348 56 K HA 0.045 4.265 4.320 -0.166 0.000 0.194 56 K C 0.262 176.755 176.600 -0.178 0.000 1.052 56 K CA 1.376 57.557 56.287 -0.176 0.000 1.004 56 K CB 0.417 32.886 32.500 -0.053 0.000 0.873 56 K HN 0.481 8.553 8.250 -0.296 0.000 0.523 57 W N -4.062 117.127 121.300 -0.185 0.000 2.907 57 W HA 0.185 4.780 4.660 -0.362 -0.152 0.271 57 W C 0.460 176.729 176.519 -0.417 0.000 1.253 57 W CA -0.225 56.915 57.345 -0.341 0.000 1.501 57 W CB -0.143 29.111 29.460 -0.343 0.000 1.047 57 W HN -0.493 7.321 8.180 -0.610 0.000 0.610 58 V N 3.447 122.583 119.914 -1.296 0.000 2.223 58 V HA -0.505 3.069 4.120 -0.911 0.000 0.244 58 V C 1.881 177.781 176.094 -0.322 0.000 1.045 58 V CA 3.501 65.195 62.300 -1.010 0.000 1.000 58 V CB -0.473 30.698 31.823 -1.086 0.000 0.635 58 V HN -0.472 6.695 8.190 -1.706 0.000 0.445 59 R N -1.061 119.251 120.500 -0.313 0.000 2.249 59 R HA -0.428 3.851 4.340 -0.101 0.000 0.230 59 R C 1.997 178.239 176.300 -0.097 0.000 1.121 59 R CA 3.081 59.093 56.100 -0.147 0.000 0.997 59 R CB -0.327 29.896 30.300 -0.129 0.000 0.867 59 R HN 0.219 8.242 8.270 -0.412 0.000 0.465 60 E N -1.051 119.051 120.200 -0.164 0.000 2.072 60 E HA -0.248 4.058 4.350 -0.072 0.000 0.191 60 E C 2.411 178.986 176.600 -0.041 0.000 0.985 60 E CA 3.356 59.673 56.400 -0.139 0.000 0.801 60 E CB -0.559 28.992 29.700 -0.248 0.000 0.750 60 E HN 0.027 8.128 8.360 -0.251 0.108 0.452 61 Y N -1.041 119.292 120.300 0.056 0.000 2.220 61 Y HA -0.097 4.490 4.550 0.062 0.000 0.291 61 Y C 2.930 178.870 175.900 0.067 0.000 1.129 61 Y CA 1.390 59.528 58.100 0.063 0.000 1.161 61 Y CB -0.284 38.158 38.460 -0.030 0.000 0.997 61 Y HN -0.634 7.524 8.280 -0.204 0.000 0.522 62 I N -1.500 119.128 120.570 0.097 0.000 2.361 62 I HA -0.605 3.416 4.170 -0.248 0.000 0.251 62 I C 1.739 177.971 176.117 0.192 0.000 1.133 62 I CA 4.348 65.617 61.300 -0.051 0.000 1.413 62 I CB -0.362 37.553 38.000 -0.142 0.000 1.073 62 I HN -0.282 7.991 8.210 0.105 0.000 0.424 63 N N -1.162 117.617 118.700 0.132 0.000 2.333 63 N HA -0.183 4.636 4.740 0.131 0.000 0.178 63 N C 1.159 176.753 175.510 0.140 0.000 1.018 63 N CA 2.591 55.713 53.050 0.121 0.000 0.882 63 N CB 0.370 38.896 38.487 0.065 0.000 0.984 63 N HN -0.215 8.107 8.380 0.090 0.112 0.434 64 S N -0.338 115.462 115.700 0.167 0.000 2.489 64 S HA -0.146 4.401 4.470 0.128 0.000 0.228 64 S C 1.725 176.440 174.600 0.191 0.000 0.995 64 S CA 2.309 60.610 58.200 0.168 0.000 0.934 64 S CB -0.039 63.280 63.200 0.199 0.000 0.771 64 S HN -0.297 8.024 8.310 0.179 0.097 0.522 65 L N 1.430 122.808 121.223 0.259 0.000 2.200 65 L HA -0.003 4.467 4.340 0.216 0.000 0.200 65 L C 1.041 178.041 176.870 0.217 0.000 1.072 65 L CA 2.232 57.240 54.840 0.280 0.000 0.787 65 L CB 0.802 43.164 42.059 0.504 0.000 0.957 65 L HN -0.292 7.968 8.230 0.289 0.144 0.459 66 E N -1.433 118.910 120.200 0.238 0.000 2.452 66 E HA -0.024 4.404 4.350 0.130 0.000 0.293 66 E C -0.528 176.143 176.600 0.119 0.000 1.535 66 E CA -0.633 55.866 56.400 0.165 0.000 1.816 66 E CB -1.725 28.089 29.700 0.190 0.000 1.494 66 E HN -0.567 7.970 8.360 0.295 0.000 0.464 67 M N 0.639 120.302 119.600 0.105 0.000 1.796 67 M HA -0.216 4.311 4.480 0.079 0.000 0.161 67 M C 0.125 176.462 176.300 0.061 0.000 1.234 67 M CA 1.498 56.845 55.300 0.079 0.000 0.734 67 M CB 0.704 33.346 32.600 0.070 0.000 1.055 67 M HN -0.609 7.664 8.290 0.114 0.086 0.301 68 S N 0.000 115.729 115.700 0.048 0.000 0.000 68 S HA 0.000 4.493 4.470 0.039 0.000 0.000 68 S CA 0.000 58.223 58.200 0.038 0.000 0.000 68 S CB 0.000 63.219 63.200 0.031 0.000 0.000 68 S HN 0.000 8.338 8.310 0.047 0.000 0.000