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 1dom_1_B DATA FIRST_RESID 1 DATA SEQUENCE QPDAINAPVT ccYNFTNRKI SVQRLASYRR ITSSKcPKEA VIFKTIVAKE DATA SEQUENCE IcADPKQKWV QDSMDHLDKQ TQTPKT 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 Q HA 0.000 4.339 4.340 -0.001 0.000 0.000 1 Q C 0.000 175.999 176.000 -0.002 0.000 0.000 1 Q CA 0.000 55.802 55.803 -0.001 0.000 0.000 1 Q CB 0.000 28.738 28.738 -0.001 0.000 0.000 2 P HA -0.054 4.364 4.420 -0.003 0.000 0.263 2 P C -1.153 176.146 177.300 -0.001 0.000 1.345 2 P CA 0.056 63.154 63.100 -0.002 0.000 1.119 2 P CB -0.643 31.057 31.700 -0.001 0.000 1.363 3 D N 7.292 127.690 120.400 -0.002 0.000 3.038 3 D HA -0.000 4.639 4.640 -0.001 0.000 0.243 3 D C -1.074 175.225 176.300 -0.002 0.000 1.245 3 D CA 0.438 54.437 54.000 -0.002 0.000 0.871 3 D CB -1.645 39.154 40.800 -0.002 0.000 1.089 3 D HN 0.085 8.453 8.370 -0.002 0.000 0.464 4 A N -1.162 121.657 122.820 -0.001 0.000 3.306 4 A HA 0.179 4.498 4.320 -0.001 0.000 0.236 4 A C -0.757 176.827 177.584 -0.001 0.000 1.182 4 A CA 0.589 52.625 52.037 -0.002 0.000 1.024 4 A CB 0.846 19.844 19.000 -0.003 0.000 1.384 4 A HN -0.528 7.528 8.150 -0.001 0.093 0.751 5 I N -0.809 119.762 120.570 0.001 0.000 3.603 5 I HA -0.108 4.064 4.170 0.002 0.000 0.297 5 I C 0.200 176.319 176.117 0.003 0.000 1.269 5 I CA 0.055 61.356 61.300 0.002 0.000 1.361 5 I CB 0.402 38.404 38.000 0.003 0.000 1.063 5 I HN 0.150 8.360 8.210 0.001 0.000 0.448 6 N N 2.508 121.209 118.700 0.003 0.000 3.331 6 N HA 0.050 4.794 4.740 0.006 0.000 0.303 6 N C -1.227 174.285 175.510 0.003 0.000 1.326 6 N CA -0.506 52.546 53.050 0.004 0.000 1.207 6 N CB -1.565 36.924 38.487 0.003 0.000 1.477 6 N HN -0.011 8.328 8.380 0.002 0.042 0.541 7 A N 2.101 124.923 122.820 0.002 0.000 2.340 7 A HA 0.403 4.722 4.320 -0.001 0.000 0.331 7 A C -2.295 175.290 177.584 0.001 0.000 1.140 7 A CA -2.542 49.495 52.037 -0.000 0.000 0.801 7 A CB 0.719 19.717 19.000 -0.003 0.000 1.234 7 A HN -0.369 7.705 8.150 0.003 0.077 0.469 8 P HA 0.023 4.444 4.420 0.002 0.000 0.273 8 P C -1.554 175.741 177.300 -0.009 0.000 1.319 8 P CA -0.368 62.731 63.100 -0.003 0.000 0.885 8 P CB -0.376 31.321 31.700 -0.005 0.000 1.015 9 V N 7.662 127.571 119.914 -0.008 0.000 2.338 9 V HA 0.129 4.239 4.120 -0.016 0.000 0.255 9 V C -1.237 174.837 176.094 -0.032 0.000 1.082 9 V CA -2.007 60.284 62.300 -0.015 0.000 0.951 9 V CB 0.585 32.405 31.823 -0.005 0.000 1.102 9 V HN -0.033 8.156 8.190 -0.001 0.000 0.489 10 T N 9.518 124.050 114.554 -0.037 0.000 2.736 10 T HA -0.167 4.145 4.350 -0.064 0.000 0.275 10 T C -0.800 173.856 174.700 -0.072 0.000 0.962 10 T CA 1.468 63.534 62.100 -0.056 0.000 1.214 10 T CB -0.879 67.961 68.868 -0.047 0.000 0.904 10 T HN -0.133 8.089 8.240 -0.031 0.000 0.529 11 c N 3.720 122.246 118.600 -0.124 0.000 3.277 11 c HA 0.310 4.833 4.570 -0.078 0.000 0.367 11 c C -0.739 173.188 174.090 -0.272 0.000 1.949 11 c CA -1.344 54.897 56.329 -0.148 0.000 1.428 11 c CB 2.972 45.400 42.510 -0.137 0.000 2.409 11 c HN -0.278 7.861 8.230 -0.152 0.000 0.460 12 c N 0.080 118.495 118.600 -0.308 0.000 3.256 12 c HA 0.236 4.513 4.570 -0.489 0.000 0.361 12 c C -1.396 172.278 174.090 -0.693 0.000 1.665 12 c CA -1.033 55.032 56.329 -0.441 0.000 1.445 12 c CB 1.500 43.915 42.510 -0.159 0.000 2.144 12 c HN 0.260 8.380 8.230 -0.183 0.000 0.448 13 Y N -1.612 118.506 120.300 -0.305 0.000 2.713 13 Y HA 0.097 4.514 4.550 -0.221 0.000 0.265 13 Y C -0.661 174.925 175.900 -0.523 0.000 1.177 13 Y CA 0.249 58.170 58.100 -0.299 0.000 1.144 13 Y CB 1.371 39.732 38.460 -0.165 0.000 1.360 13 Y HN 0.173 8.189 8.280 -0.440 0.000 0.491 14 N N -1.351 117.070 118.700 -0.466 0.000 2.890 14 N HA 0.231 4.683 4.740 -0.481 0.000 0.317 14 N C -1.524 173.438 175.510 -0.913 0.000 1.355 14 N CA -0.790 51.943 53.050 -0.529 0.000 0.803 14 N CB 2.045 40.444 38.487 -0.147 0.000 1.465 14 N HN -0.563 7.610 8.380 -0.346 0.000 0.591 15 F N -1.727 118.296 119.950 0.121 0.000 2.607 15 F HA 0.160 5.017 4.527 0.142 -0.244 0.322 15 F C -0.096 175.825 175.800 0.202 0.000 1.176 15 F CA -1.187 56.902 58.000 0.149 0.000 0.977 15 F CB 2.535 41.614 39.000 0.132 0.000 1.242 15 F HN 0.077 8.389 8.300 0.019 0.000 0.465 16 T N 3.686 118.502 114.554 0.436 0.000 2.666 16 T HA -0.295 4.197 4.350 0.236 0.000 0.265 16 T C 0.219 175.196 174.700 0.461 0.000 1.009 16 T CA 0.518 62.845 62.100 0.379 0.000 1.238 16 T CB 0.833 69.963 68.868 0.437 0.000 0.969 16 T HN 0.202 8.709 8.240 0.444 0.000 0.515 17 N N 5.523 124.382 118.700 0.265 0.000 2.251 17 N HA 0.054 5.094 4.740 0.501 0.000 0.217 17 N C -0.956 174.528 175.510 -0.044 0.000 1.124 17 N CA -0.831 52.370 53.050 0.252 0.000 0.843 17 N CB 0.329 38.936 38.487 0.200 0.000 1.024 17 N HN 0.132 8.619 8.380 0.179 0.000 0.501 18 R N -0.270 120.075 120.500 -0.258 0.000 2.460 18 R HA 0.164 4.280 4.340 -0.374 0.000 0.303 18 R C -0.843 174.803 176.300 -1.090 0.000 0.968 18 R CA -1.447 54.369 56.100 -0.474 0.000 0.889 18 R CB 1.914 32.044 30.300 -0.284 0.000 1.123 18 R HN -0.843 7.251 8.270 -0.155 0.083 0.455 19 K N 2.667 122.438 120.400 -1.048 0.000 2.160 19 K HA -0.251 2.726 4.320 -2.238 0.000 0.263 19 K C -0.804 175.256 176.600 -0.900 0.000 1.120 19 K CA 0.677 56.228 56.287 -1.226 0.000 1.115 19 K CB -1.066 31.146 32.500 -0.479 0.000 0.971 19 K HN 0.310 8.162 8.250 -0.663 0.000 0.400 20 I N 4.820 124.647 120.570 -1.239 0.000 2.471 20 I HA -0.189 3.758 4.170 -0.373 0.000 0.286 20 I C -0.509 175.485 176.117 -0.206 0.000 1.079 20 I CA -0.180 60.830 61.300 -0.484 0.000 1.398 20 I CB 0.923 38.768 38.000 -0.259 0.000 1.403 20 I HN -0.275 6.349 8.210 -2.644 0.000 0.530 21 S N 6.946 122.549 115.700 -0.162 0.000 2.702 21 S HA -0.230 4.177 4.470 -0.105 0.000 0.314 21 S C 1.186 175.726 174.600 -0.101 0.000 1.244 21 S CA 0.815 58.950 58.200 -0.109 0.000 1.058 21 S CB 0.892 64.036 63.200 -0.093 0.000 0.783 21 S HN 0.369 8.574 8.310 -0.175 0.000 0.503 22 V N 6.209 126.052 119.914 -0.118 0.000 2.688 22 V HA -0.362 3.659 4.120 -0.165 0.000 0.256 22 V C 0.078 176.099 176.094 -0.120 0.000 1.084 22 V CA 2.456 64.658 62.300 -0.164 0.000 1.103 22 V CB 0.078 31.721 31.823 -0.299 0.000 0.688 22 V HN 0.511 8.634 8.190 -0.112 0.000 0.480 23 Q N -3.395 116.344 119.800 -0.102 0.000 2.046 23 Q HA -0.285 4.039 4.340 -0.027 0.000 0.200 23 Q C 1.567 177.560 176.000 -0.012 0.000 0.975 23 Q CA 2.555 58.331 55.803 -0.045 0.000 0.836 23 Q CB -0.186 28.525 28.738 -0.046 0.000 0.896 23 Q HN -0.322 7.829 8.270 -0.111 0.052 0.428 24 R N -2.540 117.943 120.500 -0.028 0.000 2.139 24 R HA -0.260 4.082 4.340 0.005 0.000 0.243 24 R C 1.475 177.787 176.300 0.021 0.000 1.145 24 R CA 1.229 57.326 56.100 -0.006 0.000 0.976 24 R CB -0.259 30.027 30.300 -0.023 0.000 0.866 24 R HN -0.520 7.636 8.270 -0.051 0.084 0.449 25 L N -1.218 120.004 121.223 -0.001 0.000 2.536 25 L HA -0.068 4.327 4.340 0.091 0.000 0.282 25 L C -0.173 176.771 176.870 0.123 0.000 1.174 25 L CA -0.093 54.776 54.840 0.049 0.000 0.989 25 L CB -1.571 40.440 42.059 -0.080 0.000 1.311 25 L HN -0.766 7.308 8.230 -0.043 0.130 0.455 26 A N 4.149 127.046 122.820 0.129 0.000 2.067 26 A HA -0.159 4.225 4.320 0.108 0.000 0.219 26 A C -0.298 177.376 177.584 0.151 0.000 1.158 26 A CA 1.381 53.491 52.037 0.121 0.000 0.661 26 A CB 0.825 19.882 19.000 0.094 0.000 0.801 26 A HN 0.139 8.239 8.150 0.123 0.124 0.452 27 S N -5.035 110.792 115.700 0.212 0.000 2.656 27 S HA 0.094 4.705 4.470 0.235 0.000 0.265 27 S C -2.543 172.283 174.600 0.377 0.000 1.132 27 S CA -0.445 57.896 58.200 0.235 0.000 0.819 27 S CB 1.469 64.749 63.200 0.133 0.000 1.119 27 S HN -0.517 7.896 8.310 0.241 0.041 0.476 28 Y N -1.120 119.260 120.300 0.134 0.000 2.442 28 Y HA 0.282 5.015 4.550 0.089 -0.130 0.330 28 Y C -2.110 173.769 175.900 -0.033 0.000 1.100 28 Y CA -0.793 57.349 58.100 0.069 0.000 1.034 28 Y CB 2.975 41.497 38.460 0.103 0.000 1.285 28 Y HN 0.140 8.543 8.280 0.204 0.000 0.440 29 R N 7.520 127.833 120.500 -0.312 0.000 2.564 29 R HA 0.169 4.160 4.340 -0.581 0.000 0.282 29 R C -0.859 175.240 176.300 -0.334 0.000 1.573 29 R CA -1.427 54.430 56.100 -0.405 0.000 1.588 29 R CB 1.224 31.413 30.300 -0.185 0.000 1.154 29 R HN 0.101 8.243 8.270 -0.089 0.075 0.606 30 R N 2.858 123.074 120.500 -0.473 0.000 2.763 30 R HA -0.400 4.078 4.340 -0.047 -0.165 0.348 30 R C -0.181 176.047 176.300 -0.121 0.000 0.826 30 R CA 1.200 57.214 56.100 -0.143 0.000 1.109 30 R CB -0.556 29.720 30.300 -0.040 0.000 0.889 30 R HN 0.213 7.845 8.270 -1.063 0.000 0.402 31 I N 6.373 126.895 120.570 -0.081 0.000 2.882 31 I HA -0.018 4.112 4.170 -0.067 0.000 0.286 31 I C -1.065 175.024 176.117 -0.047 0.000 1.139 31 I CA 1.492 62.758 61.300 -0.057 0.000 1.379 31 I CB 1.571 39.555 38.000 -0.026 0.000 1.410 31 I HN -0.253 7.830 8.210 -0.071 0.084 0.594 32 T N -1.642 112.889 114.554 -0.038 0.000 5.374 32 T HA 0.053 4.390 4.350 -0.022 0.000 0.315 32 T C -1.150 173.535 174.700 -0.024 0.000 0.916 32 T CA -0.674 61.408 62.100 -0.030 0.000 0.459 32 T CB -0.628 68.217 68.868 -0.038 0.000 0.512 32 T HN 0.287 8.504 8.240 -0.038 0.000 0.228 33 S N 0.780 116.468 115.700 -0.021 0.000 2.572 33 S HA -0.001 4.457 4.470 -0.021 0.000 0.279 33 S C 1.767 176.362 174.600 -0.009 0.000 1.341 33 S CA -0.664 57.526 58.200 -0.017 0.000 1.043 33 S CB 0.994 64.183 63.200 -0.018 0.000 0.887 33 S HN -0.207 8.090 8.310 -0.022 0.000 0.516 34 S N 4.471 120.166 115.700 -0.008 0.000 2.507 34 S HA -0.140 4.329 4.470 -0.002 0.000 0.235 34 S C 0.390 174.992 174.600 0.003 0.000 0.988 34 S CA 1.750 59.949 58.200 -0.003 0.000 0.944 34 S CB -0.272 62.926 63.200 -0.004 0.000 0.762 34 S HN 0.616 8.920 8.310 -0.010 0.000 0.526 35 K N -1.712 118.690 120.400 0.003 0.000 2.361 35 K HA 0.101 4.429 4.320 0.013 0.000 0.194 35 K C -0.662 175.948 176.600 0.017 0.000 1.032 35 K CA -1.045 55.248 56.287 0.010 0.000 1.048 35 K CB 0.826 33.330 32.500 0.007 0.000 0.842 35 K HN -0.631 7.556 8.250 -0.001 0.062 0.526 36 c N 2.015 120.623 118.600 0.013 0.000 2.576 36 c HA 0.215 4.797 4.570 0.021 0.000 0.401 36 c C -0.866 173.250 174.090 0.042 0.000 1.314 36 c CA -1.605 54.737 56.329 0.021 0.000 1.855 36 c CB -0.687 41.830 42.510 0.011 0.000 2.537 36 c HN -0.517 7.593 8.230 0.006 0.124 0.578 37 P HA -0.187 4.270 4.420 0.062 0.000 0.223 37 P C -1.295 176.060 177.300 0.092 0.000 1.144 37 P CA 0.705 63.852 63.100 0.078 0.000 0.783 37 P CB 0.310 32.072 31.700 0.104 0.000 0.771 38 K N -2.225 118.240 120.400 0.109 0.000 2.546 38 K HA 0.143 4.516 4.320 0.090 0.000 0.264 38 K C -1.317 175.342 176.600 0.098 0.000 0.937 38 K CA -0.926 55.441 56.287 0.134 0.000 0.833 38 K CB 2.679 35.354 32.500 0.292 0.000 1.378 38 K HN -0.617 7.634 8.250 0.099 0.058 0.432 39 E N 0.721 120.933 120.200 0.019 0.000 2.351 39 E HA -0.061 4.284 4.350 -0.009 0.000 0.255 39 E C -1.497 175.050 176.600 -0.088 0.000 1.188 39 E CA 0.011 56.391 56.400 -0.033 0.000 0.940 39 E CB 0.789 30.447 29.700 -0.070 0.000 1.094 39 E HN 0.217 8.575 8.360 -0.003 0.000 0.474 40 A N -2.964 119.794 122.820 -0.103 0.000 2.456 40 A HA 0.226 4.311 4.320 -0.393 0.000 0.294 40 A C -2.585 174.913 177.584 -0.143 0.000 1.057 40 A CA -0.193 51.746 52.037 -0.163 0.000 0.623 40 A CB 2.834 21.931 19.000 0.161 0.000 1.338 40 A HN -0.121 7.982 8.150 -0.079 0.000 0.464 41 V N -0.148 119.645 119.914 -0.202 0.000 2.448 41 V HA 0.297 4.343 4.120 -0.123 0.000 0.295 41 V C -1.235 174.731 176.094 -0.214 0.000 1.025 41 V CA -1.741 60.387 62.300 -0.288 0.000 0.859 41 V CB 3.737 35.063 31.823 -0.828 0.000 0.988 41 V HN -0.231 7.930 8.190 -0.185 -0.083 0.431 42 I N 7.943 128.450 120.570 -0.105 0.000 2.204 42 I HA 0.021 4.214 4.170 0.038 0.000 0.291 42 I C -1.028 175.143 176.117 0.089 0.000 1.153 42 I CA -1.495 59.802 61.300 -0.005 0.000 1.546 42 I CB -2.489 35.503 38.000 -0.013 0.000 1.490 42 I HN 0.549 8.583 8.210 -0.093 0.120 0.697 43 F N 6.095 126.151 119.950 0.175 0.000 2.574 43 F HA -0.201 4.600 4.527 0.218 -0.144 0.332 43 F C 0.482 176.367 175.800 0.143 0.000 1.289 43 F CA -0.753 57.354 58.000 0.178 0.000 1.029 43 F CB -1.712 37.394 39.000 0.177 0.000 1.346 43 F HN -0.042 8.250 8.300 0.063 0.045 0.647 44 K N 6.851 127.439 120.400 0.314 0.000 2.307 44 K HA -0.068 4.353 4.320 0.167 0.000 0.285 44 K C 0.073 176.787 176.600 0.189 0.000 1.073 44 K CA 0.538 56.943 56.287 0.196 0.000 0.996 44 K CB -0.173 32.407 32.500 0.134 0.000 0.994 44 K HN -0.035 8.317 8.250 0.309 0.084 0.452 45 T N 3.914 118.568 114.554 0.166 0.000 3.193 45 T HA -0.171 4.406 4.350 0.123 -0.153 0.407 45 T C 1.595 176.348 174.700 0.089 0.000 1.146 45 T CA 0.779 62.951 62.100 0.120 0.000 1.085 45 T CB 0.479 69.407 68.868 0.099 0.000 1.424 45 T HN -0.141 8.200 8.240 0.169 0.000 0.521 46 I N -5.847 114.761 120.570 0.063 0.000 3.035 46 I HA 0.067 4.271 4.170 0.057 0.000 0.271 46 I C 0.538 176.682 176.117 0.045 0.000 1.190 46 I CA 2.262 63.593 61.300 0.051 0.000 1.472 46 I CB -0.724 37.298 38.000 0.037 0.000 1.116 46 I HN -0.149 8.094 8.210 0.055 0.000 0.443 47 V N -0.271 119.669 119.914 0.044 0.000 3.620 47 V HA -0.072 4.068 4.120 0.032 0.000 0.286 47 V C -0.243 175.877 176.094 0.043 0.000 1.288 47 V CA -1.068 61.254 62.300 0.038 0.000 1.178 47 V CB -1.675 30.167 31.823 0.032 0.000 0.986 47 V HN -0.437 7.781 8.190 0.047 0.000 0.431 48 A N -2.676 120.176 122.820 0.054 0.000 2.952 48 A HA -0.315 4.043 4.320 0.063 0.000 0.252 48 A C -0.998 176.623 177.584 0.061 0.000 1.323 48 A CA 1.181 53.251 52.037 0.056 0.000 0.957 48 A CB -2.116 16.909 19.000 0.041 0.000 1.130 48 A HN -0.782 7.209 8.150 0.060 0.194 0.799 49 K N -0.804 119.638 120.400 0.070 0.000 2.127 49 K HA -0.080 4.278 4.320 0.062 0.000 0.261 49 K C -0.342 176.321 176.600 0.104 0.000 1.129 49 K CA -1.231 55.102 56.287 0.076 0.000 0.993 49 K CB -0.248 32.295 32.500 0.072 0.000 1.410 49 K HN -0.417 7.836 8.250 0.071 0.040 0.380 50 E N 5.607 125.862 120.200 0.092 0.000 2.491 50 E HA -0.256 4.178 4.350 0.140 0.000 0.250 50 E C -0.742 175.940 176.600 0.136 0.000 1.061 50 E CA 0.913 57.380 56.400 0.111 0.000 0.942 50 E CB -0.111 29.629 29.700 0.066 0.000 0.957 50 E HN -0.256 8.146 8.360 0.070 0.000 0.480 51 I N 3.773 124.471 120.570 0.213 0.000 2.328 51 I HA 0.199 4.482 4.170 0.189 0.000 0.287 51 I C -0.559 175.724 176.117 0.276 0.000 1.012 51 I CA -1.855 59.597 61.300 0.253 0.000 1.195 51 I CB 1.057 39.260 38.000 0.337 0.000 1.350 51 I HN -0.262 7.984 8.210 0.264 0.123 0.464 52 c N 8.713 127.451 118.600 0.231 0.000 2.633 52 c HA 0.175 5.094 4.570 0.201 -0.229 0.415 52 c C -0.320 174.073 174.090 0.504 0.000 1.393 52 c CA 0.856 57.374 56.329 0.315 0.000 1.700 52 c CB -2.012 40.687 42.510 0.315 0.000 2.541 52 c HN 0.926 9.261 8.230 0.174 0.000 0.603 53 A N 4.290 127.285 122.820 0.292 0.000 2.414 53 A HA 0.306 4.924 4.320 0.497 0.000 0.306 53 A C -2.139 175.327 177.584 -0.198 0.000 1.054 53 A CA -1.548 50.638 52.037 0.247 0.000 0.724 53 A CB 3.567 22.763 19.000 0.326 0.000 1.267 53 A HN 0.065 8.338 8.150 0.061 -0.087 0.418 54 D N 2.638 122.884 120.400 -0.257 0.000 2.389 54 D HA -0.006 4.076 4.640 -0.930 0.000 0.263 54 D C 0.185 176.259 176.300 -0.377 0.000 1.255 54 D CA -1.653 52.035 54.000 -0.520 0.000 0.914 54 D CB 0.832 41.466 40.800 -0.276 0.000 1.116 54 D HN 0.296 8.709 8.370 0.072 0.000 0.502 55 P HA -0.115 4.088 4.420 -0.362 0.000 0.225 55 P C -0.211 176.946 177.300 -0.240 0.000 1.148 55 P CA 1.059 63.970 63.100 -0.315 0.000 0.779 55 P CB 0.180 31.725 31.700 -0.258 0.000 0.780 56 K N -4.127 116.147 120.400 -0.211 0.000 2.522 56 K HA -0.029 4.217 4.320 -0.122 0.000 0.194 56 K C 0.296 176.832 176.600 -0.107 0.000 1.026 56 K CA -0.401 55.804 56.287 -0.137 0.000 1.119 56 K CB -0.608 31.826 32.500 -0.110 0.000 0.856 56 K HN -0.711 7.560 8.250 -0.248 -0.170 0.513 57 Q N -1.712 118.001 119.800 -0.146 0.000 2.237 57 Q HA 0.001 4.342 4.340 0.002 0.000 0.219 57 Q C -0.029 175.917 176.000 -0.089 0.000 0.999 57 Q CA -1.031 54.725 55.803 -0.078 0.000 0.959 57 Q CB 1.234 29.914 28.738 -0.096 0.000 1.173 57 Q HN -0.675 7.369 8.270 -0.219 0.094 0.527 58 K N 0.342 120.756 120.400 0.023 0.000 2.361 58 K HA 0.099 4.410 4.320 -0.015 0.000 0.194 58 K C 0.878 177.525 176.600 0.078 0.000 1.032 58 K CA 0.584 56.891 56.287 0.034 0.000 1.048 58 K CB 0.135 32.679 32.500 0.073 0.000 0.842 58 K HN 0.445 8.766 8.250 0.119 0.000 0.526 59 W N -2.520 118.785 121.300 0.007 0.000 2.762 59 W HA 0.166 4.815 4.660 -0.019 0.000 0.265 59 W C -0.638 175.891 176.519 0.016 0.000 1.263 59 W CA 1.202 58.544 57.345 -0.005 0.000 1.411 59 W CB -0.159 29.292 29.460 -0.015 0.000 1.065 59 W HN -0.729 7.633 8.180 0.145 -0.095 0.609 60 V N -0.788 118.534 119.914 -0.986 0.000 3.306 60 V HA -0.268 3.382 4.120 -0.784 0.000 0.264 60 V C 1.955 177.857 176.094 -0.319 0.000 1.149 60 V CA 1.451 63.270 62.300 -0.802 0.000 1.143 60 V CB -0.723 30.580 31.823 -0.866 0.000 0.767 60 V HN -0.223 7.340 8.190 -1.046 0.000 0.476 61 Q N -1.361 118.298 119.800 -0.235 0.000 2.245 61 Q HA -0.215 4.022 4.340 -0.172 0.000 0.201 61 Q C 0.743 176.690 176.000 -0.088 0.000 0.955 61 Q CA 3.358 59.074 55.803 -0.145 0.000 0.870 61 Q CB -0.309 28.371 28.738 -0.098 0.000 0.945 61 Q HN -0.129 7.846 8.270 -0.233 0.156 0.461 62 D N -1.573 118.795 120.400 -0.053 0.000 2.197 62 D HA -0.009 4.629 4.640 -0.003 0.000 0.212 62 D C 1.838 178.141 176.300 0.005 0.000 0.963 62 D CA 2.858 56.855 54.000 -0.006 0.000 0.864 62 D CB 0.877 41.693 40.800 0.026 0.000 1.009 62 D HN -0.653 7.562 8.370 -0.059 0.120 0.479 63 S N 0.650 116.337 115.700 -0.023 0.000 2.338 63 S HA -0.294 4.177 4.470 0.002 0.000 0.218 63 S C 1.602 176.229 174.600 0.044 0.000 1.032 63 S CA 4.060 62.239 58.200 -0.036 0.000 0.999 63 S CB -0.144 62.898 63.200 -0.264 0.000 0.905 63 S HN -0.256 8.028 8.310 -0.043 0.000 0.439 64 M N 0.923 120.550 119.600 0.045 0.000 2.260 64 M HA -0.328 3.950 4.480 -0.337 0.000 0.261 64 M C 1.057 177.156 176.300 -0.335 0.000 1.066 64 M CA 3.547 58.652 55.300 -0.325 0.000 1.082 64 M CB -0.178 32.060 32.600 -0.604 0.000 1.388 64 M HN -0.432 7.790 8.290 0.062 0.106 0.419 65 D N -2.163 118.166 120.400 -0.118 0.000 2.183 65 D HA -0.151 4.451 4.640 -0.064 0.000 0.205 65 D C 1.910 178.225 176.300 0.026 0.000 0.962 65 D CA 3.341 57.315 54.000 -0.045 0.000 0.849 65 D CB -0.630 40.157 40.800 -0.020 0.000 0.978 65 D HN -0.140 8.040 8.370 -0.077 0.144 0.488 66 H N -0.119 118.939 119.070 -0.020 0.000 2.456 66 H HA -0.254 4.309 4.556 0.013 0.000 0.296 66 H C 1.132 176.490 175.328 0.050 0.000 1.079 66 H CA 2.674 58.729 56.048 0.012 0.000 1.322 66 H CB -0.030 29.733 29.762 0.003 0.000 1.388 66 H HN -0.841 7.424 8.280 0.141 0.100 0.538 67 L N -5.601 115.680 121.223 0.096 0.000 2.298 67 L HA -0.065 4.316 4.340 0.068 0.000 0.209 67 L C 1.427 178.409 176.870 0.187 0.000 1.084 67 L CA 1.283 56.219 54.840 0.161 0.000 0.816 67 L CB 0.116 42.401 42.059 0.376 0.000 0.967 67 L HN -0.434 7.745 8.230 0.122 0.124 0.460 68 D N -0.881 119.618 120.400 0.165 0.000 2.351 68 D HA -0.125 4.691 4.640 0.293 0.000 0.216 68 D C 0.358 176.694 176.300 0.060 0.000 0.968 68 D CA 2.551 56.660 54.000 0.182 0.000 0.899 68 D CB 0.396 41.274 40.800 0.130 0.000 0.907 68 D HN -0.334 7.880 8.370 0.068 0.197 0.514 69 K N -3.916 116.477 120.400 -0.012 0.000 3.165 69 K HA 0.299 4.604 4.320 -0.024 0.000 0.206 69 K C -0.676 175.846 176.600 -0.131 0.000 1.123 69 K CA -0.827 55.428 56.287 -0.053 0.000 0.978 69 K CB 0.141 32.612 32.500 -0.049 0.000 0.749 69 K HN -0.636 7.486 8.250 -0.037 0.105 0.454 70 Q N -1.084 118.645 119.800 -0.118 0.000 2.442 70 Q HA 0.133 4.337 4.340 -0.226 0.000 0.228 70 Q C 1.171 177.136 176.000 -0.058 0.000 0.902 70 Q CA 1.807 57.518 55.803 -0.152 0.000 0.933 70 Q CB 0.570 29.223 28.738 -0.141 0.000 1.071 70 Q HN -0.294 7.945 8.270 -0.051 0.000 0.562 71 T N 1.625 116.165 114.554 -0.023 0.000 3.163 71 T HA -0.007 4.337 4.350 -0.008 0.000 0.252 71 T C -0.917 173.776 174.700 -0.011 0.000 1.056 71 T CA -0.365 61.730 62.100 -0.009 0.000 0.947 71 T CB -0.064 68.806 68.868 0.002 0.000 1.016 71 T HN -0.104 8.129 8.240 -0.013 0.000 0.554 72 Q N 2.207 121.996 119.800 -0.018 0.000 2.361 72 Q HA 0.097 4.432 4.340 -0.009 0.000 0.250 72 Q C -0.690 175.303 176.000 -0.013 0.000 1.023 72 Q CA 0.038 55.833 55.803 -0.013 0.000 0.915 72 Q CB 0.081 28.811 28.738 -0.014 0.000 1.238 72 Q HN -0.268 7.907 8.270 -0.029 0.079 0.451 73 T N 7.731 122.280 114.554 -0.008 0.000 2.832 73 T HA 0.320 4.666 4.350 -0.007 0.000 0.313 73 T C -1.919 172.778 174.700 -0.004 0.000 1.035 73 T CA -2.400 59.696 62.100 -0.006 0.000 0.950 73 T CB 0.109 68.975 68.868 -0.004 0.000 0.984 73 T HN -0.087 8.149 8.240 -0.007 0.000 0.486 74 P HA -0.024 4.394 4.420 -0.003 0.000 0.262 74 P C -0.733 176.566 177.300 -0.002 0.000 1.199 74 P CA -0.604 62.495 63.100 -0.003 0.000 0.763 74 P CB 0.562 32.261 31.700 -0.002 0.000 0.790 75 K N 3.740 124.139 120.400 -0.002 0.000 2.453 75 K HA -0.108 4.212 4.320 -0.001 0.000 0.280 75 K C -0.125 176.475 176.600 -0.001 0.000 1.045 75 K CA 0.832 57.118 56.287 -0.001 0.000 1.059 75 K CB 0.254 32.753 32.500 -0.001 0.000 0.901 75 K HN 0.137 8.385 8.250 -0.002 0.000 0.475 76 T N 0.000 114.554 114.554 -0.000 0.000 3.816 76 T HA 0.000 4.350 4.350 0.000 0.000 0.228 76 T CA 0.000 62.100 62.100 0.000 0.000 1.349 76 T CB 0.000 68.869 68.868 0.001 0.000 0.612 76 T HN 0.000 8.240 8.240 -0.000 0.000 0.658