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 2k1r_20_A DATA FIRST_RESID 1 DATA SEQUENCE MGVNSVTISV EGMTCNSCVW TIEQQIGKVN GVHHIKVSLE EKNATIIYDP DATA SEQUENCE KLQTPKTLQE AIDDMGFDAV IHN 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 M HA 0.000 4.460 4.480 -0.033 0.000 0.000 1 M C 0.000 176.265 176.300 -0.058 0.000 0.000 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.000 1 M CB 0.000 32.579 32.600 -0.034 0.000 0.000 2 G N 0.625 109.379 108.800 -0.077 0.000 2.302 2 G HA2 -0.110 3.787 3.960 -0.105 0.000 0.276 2 G HA3 -0.110 3.786 3.960 -0.106 0.000 0.276 2 G C -3.161 171.642 174.900 -0.162 0.000 1.316 2 G CA -0.456 44.578 45.100 -0.110 0.000 0.988 2 G HN -0.096 8.152 8.290 -0.070 0.000 0.479 3 V N -1.421 118.368 119.914 -0.208 0.000 2.488 3 V HA 0.134 4.078 4.120 -0.293 0.000 0.277 3 V C -1.115 174.804 176.094 -0.291 0.000 1.046 3 V CA -0.936 61.199 62.300 -0.275 0.000 0.986 3 V CB 0.493 32.130 31.823 -0.309 0.000 0.989 3 V HN 0.021 8.098 8.190 -0.187 0.000 0.475 4 N N 8.380 126.791 118.700 -0.482 0.000 2.456 4 N HA 0.247 4.789 4.740 -0.329 0.000 0.296 4 N C -2.017 173.149 175.510 -0.574 0.000 1.102 4 N CA -0.163 52.531 53.050 -0.593 0.000 0.924 4 N CB 2.663 40.612 38.487 -0.896 0.000 1.186 4 N HN 0.485 8.513 8.380 -0.586 0.000 0.492 5 S N 0.694 116.270 115.700 -0.207 0.000 2.536 5 S HA 0.937 5.656 4.470 0.096 -0.191 0.287 5 S C -1.475 173.236 174.600 0.185 0.000 1.101 5 S CA -1.440 56.780 58.200 0.034 0.000 0.950 5 S CB 1.957 65.168 63.200 0.019 0.000 1.056 5 S HN 0.191 8.416 8.310 -0.142 0.000 0.481 6 V N 4.930 124.998 119.914 0.256 0.000 3.077 6 V HA 0.350 4.707 4.120 0.160 -0.141 0.299 6 V C -2.521 173.661 176.094 0.146 0.000 1.276 6 V CA -1.749 60.671 62.300 0.201 0.000 0.993 6 V CB 4.687 36.643 31.823 0.221 0.000 1.076 6 V HN 0.779 9.127 8.190 0.263 0.000 0.434 7 T N 8.883 123.520 114.554 0.138 0.000 2.797 7 T HA 0.654 5.243 4.350 0.070 -0.197 0.279 7 T C -1.102 173.661 174.700 0.106 0.000 0.991 7 T CA -0.370 61.796 62.100 0.111 0.000 0.979 7 T CB 1.551 70.497 68.868 0.129 0.000 0.943 7 T HN 0.124 8.347 8.240 0.155 0.110 0.444 8 I N 6.768 127.358 120.570 0.033 0.000 2.433 8 I HA 0.229 4.543 4.170 0.066 -0.105 0.292 8 I C -1.334 174.756 176.117 -0.044 0.000 1.001 8 I CA -1.348 59.964 61.300 0.020 0.000 1.119 8 I CB 3.054 41.056 38.000 0.004 0.000 1.289 8 I HN 1.178 9.285 8.210 0.007 0.107 0.438 9 S N 7.808 123.483 115.700 -0.041 0.000 2.414 9 S HA 0.125 4.630 4.470 -0.127 -0.111 0.290 9 S C -0.430 174.144 174.600 -0.043 0.000 1.160 9 S CA 0.226 58.381 58.200 -0.076 0.000 1.069 9 S CB -0.448 62.722 63.200 -0.049 0.000 1.012 9 S HN 0.706 9.032 8.310 0.028 0.000 0.510 10 V N 9.182 129.058 119.914 -0.063 0.000 2.162 10 V HA -0.035 4.139 4.120 -0.035 -0.074 0.255 10 V C -0.043 176.001 176.094 -0.084 0.000 1.304 10 V CA -0.972 61.289 62.300 -0.065 0.000 1.198 10 V CB -1.911 29.861 31.823 -0.085 0.000 1.333 10 V HN 0.945 8.987 8.190 -0.083 0.098 0.493 11 E N 5.489 125.661 120.200 -0.047 0.000 2.284 11 E HA -0.356 3.968 4.350 -0.043 0.000 0.200 11 E C 0.922 177.495 176.600 -0.046 0.000 1.008 11 E CA 3.007 59.385 56.400 -0.036 0.000 0.829 11 E CB -0.325 29.372 29.700 -0.003 0.000 0.744 11 E HN -0.387 7.899 8.360 -0.027 0.058 0.491 12 G N -4.030 104.734 108.800 -0.061 0.000 2.939 12 G HA2 -0.002 3.967 3.960 0.015 0.000 0.210 12 G HA3 -0.002 4.064 3.960 0.072 -0.063 0.210 12 G C -0.582 174.085 174.900 -0.389 0.000 1.160 12 G CA -0.335 44.725 45.100 -0.066 0.000 0.770 12 G HN -0.258 7.960 8.290 -0.048 0.044 0.543 13 M N 0.218 119.562 119.600 -0.427 0.000 2.311 13 M HA 0.385 4.427 4.480 -0.731 0.000 0.325 13 M C -1.879 174.270 176.300 -0.252 0.000 1.061 13 M CA -0.221 54.768 55.300 -0.518 0.000 0.957 13 M CB 1.057 33.344 32.600 -0.521 0.000 1.646 13 M HN -0.323 7.640 8.290 -0.272 0.164 0.434 14 T N 5.423 119.860 114.554 -0.195 0.000 3.918 14 T HA 0.087 4.553 4.350 -0.095 -0.173 0.318 14 T C -1.472 173.187 174.700 -0.067 0.000 0.885 14 T CA -0.184 61.854 62.100 -0.103 0.000 0.947 14 T CB -0.344 68.479 68.868 -0.076 0.000 1.170 14 T HN 0.325 8.426 8.240 -0.232 0.000 0.612 15 C N -2.029 117.231 119.300 -0.068 0.000 3.316 15 C HA 0.517 4.966 4.460 -0.019 0.000 0.360 15 C C -0.800 174.190 174.990 -0.000 0.000 1.560 15 C CA -1.932 57.071 59.018 -0.025 0.000 1.229 15 C CB 1.530 29.265 27.740 -0.009 0.000 1.823 15 C HN -0.713 7.452 8.230 -0.109 0.000 0.440 16 N N 0.976 119.685 118.700 0.015 0.000 2.173 16 N HA -0.241 4.519 4.740 0.034 0.000 0.184 16 N C 1.526 177.072 175.510 0.060 0.000 1.025 16 N CA 3.036 56.102 53.050 0.027 0.000 0.852 16 N CB 0.149 38.638 38.487 0.003 0.000 0.998 16 N HN 0.293 8.677 8.380 0.007 0.000 0.427 17 S N 0.569 116.298 115.700 0.048 0.000 2.496 17 S HA 0.046 4.558 4.470 0.069 0.000 0.224 17 S C 1.599 176.333 174.600 0.223 0.000 0.996 17 S CA 2.349 60.597 58.200 0.080 0.000 0.927 17 S CB -0.189 62.997 63.200 -0.024 0.000 0.774 17 S HN 0.388 8.717 8.310 0.033 0.000 0.524 18 C N 2.004 121.406 119.300 0.170 0.000 2.476 18 C HA -0.119 4.517 4.460 0.293 0.000 0.278 18 C C 1.788 176.850 174.990 0.120 0.000 1.274 18 C CA 3.055 62.171 59.018 0.164 0.000 1.713 18 C CB -1.348 26.389 27.740 -0.005 0.000 2.039 18 C HN 0.163 8.440 8.230 0.112 0.021 0.484 19 V N -1.250 118.713 119.914 0.082 0.000 2.392 19 V HA -0.428 3.705 4.120 0.022 0.000 0.249 19 V C 0.777 176.951 176.094 0.133 0.000 1.059 19 V CA 3.501 65.843 62.300 0.070 0.000 1.051 19 V CB -0.890 30.962 31.823 0.048 0.000 0.658 19 V HN -0.205 8.020 8.190 0.058 0.000 0.455 20 W N 0.860 122.160 121.300 -0.001 0.000 2.355 20 W HA -0.285 4.372 4.660 -0.005 0.000 0.309 20 W C 1.211 177.737 176.519 0.011 0.000 1.206 20 W CA 4.363 61.710 57.345 0.004 0.000 1.284 20 W CB -0.056 29.409 29.460 0.009 0.000 1.145 20 W HN -0.824 7.561 8.180 0.342 0.000 0.502 21 T N 1.918 116.670 114.554 0.330 0.000 2.684 21 T HA -0.510 3.903 4.350 0.105 0.000 0.267 21 T C 2.060 176.754 174.700 -0.010 0.000 1.036 21 T CA 5.592 67.795 62.100 0.171 0.000 1.148 21 T CB -0.585 68.451 68.868 0.280 0.000 0.863 21 T HN -0.177 8.266 8.240 0.456 0.071 0.436 22 I N 0.790 121.368 120.570 0.013 0.000 2.163 22 I HA -0.286 3.874 4.170 -0.016 0.000 0.243 22 I C 2.119 178.172 176.117 -0.107 0.000 1.085 22 I CA 2.248 63.529 61.300 -0.032 0.000 1.347 22 I CB -1.381 36.606 38.000 -0.022 0.000 1.044 22 I HN -0.297 7.954 8.210 0.068 0.000 0.408 23 E N -0.316 119.790 120.200 -0.156 0.000 2.150 23 E HA -0.388 3.858 4.350 -0.172 0.000 0.193 23 E C 2.915 179.344 176.600 -0.285 0.000 0.985 23 E CA 3.230 59.504 56.400 -0.210 0.000 0.814 23 E CB -0.183 29.391 29.700 -0.210 0.000 0.752 23 E HN -0.623 7.661 8.360 -0.128 0.000 0.466 24 Q N -1.492 118.056 119.800 -0.420 0.000 2.046 24 Q HA -0.275 3.809 4.340 -0.426 0.000 0.200 24 Q C 2.409 178.262 176.000 -0.244 0.000 0.975 24 Q CA 2.617 58.151 55.803 -0.448 0.000 0.836 24 Q CB -0.236 28.056 28.738 -0.743 0.000 0.896 24 Q HN -0.233 7.754 8.270 -0.472 0.000 0.428 25 Q N -1.564 118.133 119.800 -0.171 0.000 1.990 25 Q HA -0.198 4.088 4.340 -0.089 0.000 0.200 25 Q C 2.993 178.938 176.000 -0.091 0.000 0.980 25 Q CA 2.570 58.313 55.803 -0.100 0.000 0.832 25 Q CB 0.507 29.211 28.738 -0.056 0.000 0.897 25 Q HN -0.190 7.976 8.270 -0.174 0.000 0.427 26 I N -1.037 119.478 120.570 -0.093 0.000 2.252 26 I HA -0.230 3.902 4.170 -0.063 0.000 0.245 26 I C 2.450 178.519 176.117 -0.081 0.000 1.102 26 I CA 1.840 63.093 61.300 -0.078 0.000 1.385 26 I CB -1.071 36.883 38.000 -0.077 0.000 1.064 26 I HN 0.641 8.685 8.210 -0.102 0.105 0.414 27 G N -2.259 106.475 108.800 -0.110 0.000 2.586 27 G HA2 -0.263 3.641 3.960 -0.093 0.000 0.215 27 G HA3 -0.263 3.696 3.960 -0.132 -0.078 0.215 27 G C 0.114 174.964 174.900 -0.084 0.000 1.128 27 G CA 1.381 46.417 45.100 -0.107 0.000 0.774 27 G HN -0.240 7.969 8.290 -0.135 0.000 0.543 28 K N -1.651 118.702 120.400 -0.077 0.000 2.374 28 K HA 0.185 4.476 4.320 -0.049 0.000 0.202 28 K C -0.494 176.083 176.600 -0.039 0.000 1.040 28 K CA -1.656 54.597 56.287 -0.057 0.000 1.085 28 K CB 0.938 33.399 32.500 -0.065 0.000 0.873 28 K HN -0.616 7.393 8.250 -0.086 0.189 0.539 29 V N 2.866 122.758 119.914 -0.037 0.000 2.356 29 V HA -0.092 4.017 4.120 -0.018 0.000 0.258 29 V C -0.287 175.804 176.094 -0.004 0.000 1.065 29 V CA -0.525 61.762 62.300 -0.021 0.000 0.935 29 V CB -1.260 30.546 31.823 -0.028 0.000 1.061 29 V HN 0.061 8.084 8.190 -0.046 0.139 0.484 30 N N 7.800 126.502 118.700 0.003 0.000 2.443 30 N HA -0.306 4.437 4.740 0.004 0.000 0.184 30 N C 0.727 176.259 175.510 0.037 0.000 1.037 30 N CA 2.410 55.468 53.050 0.013 0.000 0.896 30 N CB 0.010 38.503 38.487 0.010 0.000 0.959 30 N HN 0.333 8.712 8.380 -0.002 0.000 0.442 31 G N -1.467 107.366 108.800 0.055 0.000 2.421 31 G HA2 -0.113 3.899 3.960 0.087 0.000 0.217 31 G HA3 -0.113 3.944 3.960 0.117 -0.027 0.217 31 G C 0.265 175.247 174.900 0.137 0.000 1.143 31 G CA 0.202 45.361 45.100 0.097 0.000 0.784 31 G HN -0.619 7.692 8.290 0.042 0.005 0.541 32 V N 1.524 121.509 119.914 0.119 0.000 2.644 32 V HA -0.403 3.947 4.120 0.224 -0.096 0.305 32 V C -0.774 175.409 176.094 0.148 0.000 1.053 32 V CA 1.906 64.290 62.300 0.140 0.000 1.186 32 V CB -0.445 31.412 31.823 0.057 0.000 0.895 32 V HN -0.307 8.163 8.190 0.081 -0.231 0.490 33 H N 9.198 128.322 119.070 0.089 0.000 2.516 33 H HA 0.073 4.665 4.556 0.060 0.000 0.284 33 H C -0.277 175.133 175.328 0.136 0.000 0.999 33 H CA 0.947 57.044 56.048 0.081 0.000 1.303 33 H CB 2.272 32.069 29.762 0.058 0.000 1.452 33 H HN 0.804 9.142 8.280 0.294 0.118 0.530 34 H N -2.664 116.460 119.070 0.091 0.000 3.085 34 H HA 0.137 4.674 4.556 -0.031 0.000 0.356 34 H C -2.512 172.849 175.328 0.054 0.000 1.178 34 H CA -0.385 55.679 56.048 0.027 0.000 1.214 34 H CB 3.256 33.039 29.762 0.035 0.000 1.881 34 H HN -0.098 8.344 8.280 0.269 0.000 0.538 35 I N 4.593 124.844 120.570 -0.532 0.000 2.474 35 I HA 0.420 4.551 4.170 -0.066 0.000 0.294 35 I C -2.128 173.808 176.117 -0.302 0.000 1.005 35 I CA -2.063 59.075 61.300 -0.271 0.000 1.113 35 I CB 2.565 40.456 38.000 -0.182 0.000 1.289 35 I HN 0.298 7.933 8.210 -0.959 0.000 0.436 36 K N 8.463 128.845 120.400 -0.030 0.000 2.422 36 K HA 0.441 4.760 4.320 -0.001 0.000 0.251 36 K C -2.352 174.250 176.600 0.004 0.000 0.933 36 K CA -1.563 54.742 56.287 0.030 0.000 0.798 36 K CB 3.466 36.048 32.500 0.136 0.000 1.238 36 K HN 0.801 9.064 8.250 0.022 0.000 0.428 37 V N 0.465 120.375 119.914 -0.005 0.000 2.638 37 V HA 0.591 4.840 4.120 -0.024 -0.143 0.306 37 V C -0.902 175.184 176.094 -0.014 0.000 1.052 37 V CA -1.527 60.762 62.300 -0.019 0.000 0.885 37 V CB 2.508 34.312 31.823 -0.032 0.000 0.999 37 V HN 0.212 8.403 8.190 0.001 0.000 0.424 38 S N 6.508 122.192 115.700 -0.026 0.000 2.426 38 S HA 0.447 4.910 4.470 -0.012 0.000 0.236 38 S C 0.684 175.261 174.600 -0.039 0.000 1.368 38 S CA -1.214 56.971 58.200 -0.025 0.000 1.154 38 S CB 0.382 63.568 63.200 -0.025 0.000 1.037 38 S HN 0.474 8.762 8.310 -0.037 0.000 0.481 39 L N 4.023 125.224 121.223 -0.035 0.000 2.191 39 L HA -0.098 4.200 4.340 -0.069 0.000 0.212 39 L C 1.038 177.882 176.870 -0.044 0.000 1.103 39 L CA 3.015 57.827 54.840 -0.048 0.000 0.769 39 L CB -0.330 41.707 42.059 -0.036 0.000 0.908 39 L HN 0.473 8.689 8.230 -0.023 0.000 0.438 40 E N -1.814 118.367 120.200 -0.031 0.000 2.435 40 E HA -0.168 4.166 4.350 -0.027 0.000 0.195 40 E C 0.634 177.216 176.600 -0.030 0.000 1.029 40 E CA 1.494 57.879 56.400 -0.026 0.000 0.865 40 E CB -0.755 28.935 29.700 -0.017 0.000 0.833 40 E HN 0.705 9.015 8.360 -0.026 0.034 0.510 41 E N -1.577 118.600 120.200 -0.039 0.000 2.526 41 E HA 0.134 4.460 4.350 -0.040 0.000 0.208 41 E C -0.800 175.760 176.600 -0.068 0.000 0.997 41 E CA -0.500 55.871 56.400 -0.048 0.000 0.961 41 E CB 0.810 30.481 29.700 -0.049 0.000 1.030 41 E HN -0.645 7.524 8.360 -0.041 0.166 0.483 42 K N -6.267 114.091 120.400 -0.070 0.000 3.130 42 K HA -0.475 3.904 4.320 -0.093 -0.115 0.282 42 K C -1.955 174.585 176.600 -0.098 0.000 1.145 42 K CA 1.160 57.396 56.287 -0.086 0.000 0.831 42 K CB -2.575 29.878 32.500 -0.077 0.000 1.226 42 K HN -0.143 7.960 8.250 -0.062 0.110 0.478 43 N N -2.508 116.132 118.700 -0.101 0.000 2.489 43 N HA 0.468 5.281 4.740 -0.129 -0.150 0.284 43 N C -1.814 173.650 175.510 -0.076 0.000 1.158 43 N CA -1.403 51.578 53.050 -0.115 0.000 0.965 43 N CB 2.384 40.775 38.487 -0.161 0.000 1.195 43 N HN -0.787 7.502 8.380 -0.086 0.040 0.506 44 A N -0.584 122.199 122.820 -0.063 0.000 2.375 44 A HA 0.644 5.095 4.320 -0.029 -0.148 0.291 44 A C -1.709 175.871 177.584 -0.006 0.000 1.160 44 A CA -1.188 50.829 52.037 -0.033 0.000 0.747 44 A CB 2.765 21.743 19.000 -0.037 0.000 1.170 44 A HN 0.975 9.079 8.150 -0.076 0.000 0.458 45 T N 7.116 121.683 114.554 0.021 0.000 2.812 45 T HA 0.854 5.432 4.350 0.068 -0.187 0.282 45 T C -1.866 172.893 174.700 0.098 0.000 0.990 45 T CA -0.377 61.760 62.100 0.063 0.000 0.960 45 T CB 2.237 71.145 68.868 0.065 0.000 0.948 45 T HN 0.687 8.939 8.240 0.019 0.000 0.438 46 I N 6.448 127.099 120.570 0.135 0.000 2.722 46 I HA 0.722 5.151 4.170 0.168 -0.158 0.295 46 I C -3.203 173.080 176.117 0.277 0.000 1.161 46 I CA -1.976 59.431 61.300 0.178 0.000 1.032 46 I CB 4.093 42.162 38.000 0.115 0.000 1.244 46 I HN 0.901 9.196 8.210 0.141 0.000 0.421 47 I N 7.080 127.816 120.570 0.276 0.000 2.377 47 I HA 0.835 5.287 4.170 0.143 -0.196 0.293 47 I C -1.026 175.263 176.117 0.286 0.000 0.987 47 I CA -1.830 59.605 61.300 0.224 0.000 1.185 47 I CB 1.531 39.645 38.000 0.189 0.000 1.341 47 I HN 0.748 9.115 8.210 0.261 0.000 0.455 48 Y N 2.727 123.073 120.300 0.076 0.000 2.544 48 Y HA 0.512 5.303 4.550 0.094 -0.184 0.342 48 Y C -2.866 173.054 175.900 0.034 0.000 1.062 48 Y CA -2.834 55.304 58.100 0.064 0.000 1.023 48 Y CB 2.609 41.093 38.460 0.039 0.000 1.308 48 Y HN 0.938 9.004 8.280 -0.356 0.000 0.457 49 D N 1.544 121.998 120.400 0.091 0.000 2.312 49 D HA 0.454 5.047 4.640 -0.080 0.000 0.252 49 D C 0.482 176.850 176.300 0.113 0.000 1.150 49 D CA -3.125 50.889 54.000 0.025 0.000 0.870 49 D CB 2.377 43.206 40.800 0.049 0.000 1.153 49 D HN -0.024 8.330 8.370 0.182 0.125 0.457 50 P HA 0.091 4.871 4.420 0.307 -0.176 0.225 50 P C 0.523 177.885 177.300 0.104 0.000 1.156 50 P CA 1.071 64.251 63.100 0.134 0.000 0.787 50 P CB 0.632 32.361 31.700 0.050 0.000 0.802 51 K N -2.385 118.053 120.400 0.064 0.000 2.283 51 K HA -0.158 4.186 4.320 0.041 0.000 0.202 51 K C 0.779 177.409 176.600 0.049 0.000 1.048 51 K CA 2.299 58.614 56.287 0.046 0.000 0.948 51 K CB -0.284 32.233 32.500 0.029 0.000 0.742 51 K HN -0.542 7.858 8.250 0.048 -0.121 0.458 52 L N -5.097 116.165 121.223 0.065 0.000 2.672 52 L HA 0.114 4.476 4.340 0.037 0.000 0.236 52 L C -1.160 175.741 176.870 0.052 0.000 1.092 52 L CA -0.289 54.583 54.840 0.053 0.000 0.887 52 L CB 1.443 43.533 42.059 0.053 0.000 1.168 52 L HN -0.685 7.558 8.230 0.085 0.037 0.502 53 Q N -2.670 117.179 119.800 0.081 0.000 2.438 53 Q HA 0.129 4.466 4.340 -0.003 0.000 0.272 53 Q C -2.116 173.905 176.000 0.035 0.000 0.994 53 Q CA -0.330 55.499 55.803 0.042 0.000 0.887 53 Q CB 3.207 31.978 28.738 0.056 0.000 1.432 53 Q HN -0.845 7.498 8.270 0.122 0.000 0.392 54 T N -0.813 113.664 114.554 -0.127 0.000 2.864 54 T HA 0.573 4.883 4.350 -0.067 0.000 0.299 54 T C -1.767 172.728 174.700 -0.342 0.000 1.166 54 T CA -3.286 58.718 62.100 -0.161 0.000 1.007 54 T CB 1.333 70.182 68.868 -0.032 0.000 1.219 54 T HN -0.007 8.153 8.240 -0.134 0.000 0.506 55 P HA -0.262 3.994 4.420 -0.274 0.000 0.216 55 P C 1.363 178.595 177.300 -0.115 0.000 1.150 55 P CA 2.734 65.719 63.100 -0.192 0.000 0.843 55 P CB 0.077 31.740 31.700 -0.062 0.000 0.787 56 K N -3.004 117.351 120.400 -0.075 0.000 2.032 56 K HA -0.219 4.251 4.320 -0.036 -0.172 0.209 56 K C 2.300 178.864 176.600 -0.059 0.000 1.048 56 K CA 3.070 59.328 56.287 -0.048 0.000 0.927 56 K CB -0.764 31.720 32.500 -0.027 0.000 0.712 56 K HN 0.021 8.235 8.250 -0.061 0.000 0.441 57 T N 2.515 117.021 114.554 -0.080 0.000 2.699 57 T HA -0.352 3.968 4.350 -0.051 0.000 0.268 57 T C 2.257 176.907 174.700 -0.084 0.000 1.036 57 T CA 4.698 66.752 62.100 -0.077 0.000 1.147 57 T CB -0.451 68.364 68.868 -0.088 0.000 0.862 57 T HN -0.383 7.731 8.240 -0.091 0.072 0.446 58 L N -0.554 120.596 121.223 -0.122 0.000 2.109 58 L HA -0.203 4.082 4.340 -0.092 0.000 0.207 58 L C 2.112 178.948 176.870 -0.057 0.000 1.086 58 L CA 2.558 57.334 54.840 -0.106 0.000 0.760 58 L CB -1.041 40.923 42.059 -0.159 0.000 0.910 58 L HN -0.397 7.637 8.230 -0.166 0.096 0.437 59 Q N -1.222 118.550 119.800 -0.047 0.000 2.046 59 Q HA -0.330 4.004 4.340 -0.009 0.000 0.200 59 Q C 3.167 179.162 176.000 -0.007 0.000 0.975 59 Q CA 3.097 58.889 55.803 -0.018 0.000 0.836 59 Q CB -0.165 28.565 28.738 -0.014 0.000 0.896 59 Q HN -0.217 8.016 8.270 -0.062 0.000 0.428 60 E N -0.847 119.344 120.200 -0.016 0.000 2.153 60 E HA -0.260 4.088 4.350 -0.003 0.000 0.194 60 E C 2.274 178.871 176.600 -0.005 0.000 0.988 60 E CA 2.431 58.826 56.400 -0.009 0.000 0.811 60 E CB -0.530 29.161 29.700 -0.016 0.000 0.746 60 E HN -0.153 8.191 8.360 -0.026 0.000 0.466 61 A N -0.483 122.331 122.820 -0.011 0.000 1.978 61 A HA -0.198 4.118 4.320 -0.007 0.000 0.220 61 A C 2.115 179.714 177.584 0.024 0.000 1.170 61 A CA 2.772 54.806 52.037 -0.004 0.000 0.636 61 A CB -0.541 18.448 19.000 -0.018 0.000 0.810 61 A HN -0.323 7.801 8.150 -0.023 0.013 0.448 62 I N -3.890 116.704 120.570 0.041 0.000 2.439 62 I HA -0.265 3.989 4.170 0.140 0.000 0.251 62 I C 1.538 177.701 176.117 0.078 0.000 1.139 62 I CA 0.449 61.806 61.300 0.095 0.000 1.438 62 I CB -1.402 36.657 38.000 0.097 0.000 1.085 62 I HN -0.526 7.572 8.210 0.024 0.126 0.427 63 D N -1.665 118.756 120.400 0.036 0.000 2.371 63 D HA -0.137 4.513 4.640 0.016 0.000 0.221 63 D C 0.570 176.862 176.300 -0.012 0.000 0.986 63 D CA 1.439 55.446 54.000 0.012 0.000 0.899 63 D CB 0.089 40.893 40.800 0.007 0.000 0.902 63 D HN -0.586 7.664 8.370 0.027 0.136 0.530 64 D N -0.733 119.661 120.400 -0.009 0.000 2.218 64 D HA -0.183 4.441 4.640 -0.026 0.000 0.204 64 D C 0.472 176.734 176.300 -0.063 0.000 0.976 64 D CA 2.378 56.364 54.000 -0.024 0.000 0.853 64 D CB 0.337 41.132 40.800 -0.009 0.000 0.939 64 D HN -0.473 7.837 8.370 0.008 0.066 0.481 65 M N -1.903 117.639 119.600 -0.096 0.000 2.531 65 M HA 0.198 4.520 4.480 -0.263 0.000 0.262 65 M C 1.224 177.347 176.300 -0.295 0.000 1.168 65 M CA -1.307 53.826 55.300 -0.278 0.000 0.926 65 M CB 1.438 33.745 32.600 -0.488 0.000 1.445 65 M HN -0.620 7.504 8.290 -0.038 0.143 0.531 66 G N 0.113 108.619 108.800 -0.490 0.000 3.939 66 G HA2 0.127 3.993 3.960 -0.157 0.000 0.268 66 G HA3 0.127 3.923 3.960 -0.273 0.000 0.268 66 G C -1.435 173.313 174.900 -0.254 0.000 1.172 66 G CA -0.385 44.529 45.100 -0.310 0.000 1.614 66 G HN 0.268 8.110 8.290 -0.746 0.000 0.639 67 F N -0.953 119.000 119.950 0.005 0.000 2.679 67 F HA 0.141 4.671 4.527 0.005 0.000 0.341 67 F C -1.965 173.836 175.800 0.002 0.000 1.095 67 F CA -2.464 55.539 58.000 0.004 0.000 1.004 67 F CB 2.500 41.503 39.000 0.005 0.000 1.388 67 F HN -0.862 7.375 8.300 -0.012 0.056 0.505 68 D N -1.626 118.902 120.400 0.213 0.000 2.661 68 D HA 0.173 4.868 4.640 0.091 0.000 0.228 68 D C -1.939 174.396 176.300 0.059 0.000 1.183 68 D CA -1.563 52.499 54.000 0.103 0.000 0.844 68 D CB 3.522 44.369 40.800 0.079 0.000 1.555 68 D HN -0.105 8.394 8.370 0.214 0.000 0.453 69 A N 0.745 123.589 122.820 0.040 0.000 2.610 69 A HA 0.774 5.251 4.320 0.009 -0.152 0.291 69 A C -2.198 175.399 177.584 0.023 0.000 1.086 69 A CA -0.837 51.213 52.037 0.021 0.000 0.677 69 A CB 3.275 22.286 19.000 0.020 0.000 1.278 69 A HN 0.258 8.432 8.150 0.041 0.000 0.414 70 V N -1.109 118.820 119.914 0.024 0.000 2.851 70 V HA 0.368 4.507 4.120 0.031 0.000 0.307 70 V C -1.356 174.770 176.094 0.053 0.000 1.129 70 V CA -0.990 61.332 62.300 0.036 0.000 0.932 70 V CB 4.046 35.894 31.823 0.043 0.000 1.024 70 V HN 0.745 8.840 8.190 0.017 0.105 0.426 71 I N 5.627 126.228 120.570 0.052 0.000 2.618 71 I HA -0.202 4.013 4.170 0.076 0.000 0.284 71 I C -0.353 175.834 176.117 0.116 0.000 1.146 71 I CA 1.418 62.760 61.300 0.071 0.000 1.425 71 I CB -0.078 37.949 38.000 0.044 0.000 1.383 71 I HN 0.471 8.704 8.210 0.038 0.000 0.562 72 H N 9.178 128.256 119.070 0.012 0.000 3.091 72 H HA 0.187 4.749 4.556 0.011 0.000 0.249 72 H C -0.261 175.077 175.328 0.018 0.000 0.985 72 H CA -0.525 55.530 56.048 0.013 0.000 1.177 72 H CB 2.512 32.280 29.762 0.010 0.000 1.456 72 H HN 0.353 8.756 8.280 0.205 0.000 0.467 73 N N 0.000 118.784 118.700 0.140 0.000 1.763 73 N HA 0.000 4.796 4.740 0.093 0.000 0.220 73 N CA 0.000 53.097 53.050 0.078 0.000 0.885 73 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 73 N HN 0.000 8.505 8.380 0.209 0.000 0.667