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 1jeg_1_A DATA FIRST_RESID 10 DATA SEQUENCE SGTECIAKYN FHGTAEQDLP FCKGDVLTIV AVTKDPNWYK AKNKVGREGI DATA SEQUENCE IPANYVQKRE 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 10 S HA 0.000 4.471 4.470 0.002 0.000 0.327 10 S C 0.000 174.599 174.600 -0.001 0.000 1.055 10 S CA 0.000 58.202 58.200 0.003 0.000 1.107 10 S CB 0.000 63.203 63.200 0.005 0.000 0.593 11 G N 3.920 112.716 108.800 -0.007 0.000 3.206 11 G HA2 -0.088 3.865 3.960 -0.011 0.000 0.111 11 G HA3 -0.088 3.864 3.960 -0.013 0.000 0.111 11 G C -1.685 173.201 174.900 -0.023 0.000 1.043 11 G CA 1.213 46.305 45.100 -0.013 0.000 1.273 11 G HN -0.148 8.137 8.290 -0.008 0.000 0.502 12 T N 3.208 117.743 114.554 -0.033 0.000 2.837 12 T HA 0.288 4.843 4.350 -0.045 -0.233 0.285 12 T C -0.504 174.168 174.700 -0.047 0.000 0.984 12 T CA -1.256 60.814 62.100 -0.049 0.000 1.049 12 T CB 1.694 70.517 68.868 -0.075 0.000 0.947 12 T HN -0.257 7.965 8.240 -0.031 0.000 0.472 13 E N 2.267 122.437 120.200 -0.050 0.000 2.199 13 E HA 0.777 5.279 4.350 -0.039 -0.176 0.269 13 E C -1.089 175.474 176.600 -0.063 0.000 0.899 13 E CA -2.180 54.192 56.400 -0.046 0.000 0.772 13 E CB 2.553 32.233 29.700 -0.034 0.000 1.155 13 E HN 0.398 8.727 8.360 -0.051 0.000 0.408 14 C N 0.715 119.974 119.300 -0.068 0.000 2.614 14 C HA 1.033 5.598 4.460 -0.089 -0.157 0.320 14 C C -1.582 173.351 174.990 -0.094 0.000 1.200 14 C CA -3.017 55.947 59.018 -0.090 0.000 1.700 14 C CB 3.870 31.547 27.740 -0.107 0.000 2.275 14 C HN 1.048 9.132 8.230 -0.057 0.112 0.492 15 I N 1.780 122.287 120.570 -0.105 0.000 2.465 15 I HA 0.715 5.052 4.170 -0.094 -0.223 0.291 15 I C -0.686 175.343 176.117 -0.146 0.000 1.014 15 I CA -2.134 59.105 61.300 -0.103 0.000 1.093 15 I CB 3.364 41.320 38.000 -0.073 0.000 1.267 15 I HN 0.880 8.921 8.210 -0.102 0.109 0.431 16 A N 7.200 129.921 122.820 -0.166 0.000 2.409 16 A HA 0.258 4.513 4.320 -0.285 -0.106 0.267 16 A C -0.629 176.922 177.584 -0.054 0.000 1.127 16 A CA -0.491 51.437 52.037 -0.182 0.000 0.795 16 A CB 0.905 19.799 19.000 -0.175 0.000 1.061 16 A HN 0.567 8.644 8.150 -0.122 0.000 0.502 17 K N 6.496 126.840 120.400 -0.092 0.000 2.128 17 K HA 0.006 4.164 4.320 -0.270 0.000 0.202 17 K C -0.006 176.365 176.600 -0.383 0.000 1.050 17 K CA 1.126 57.176 56.287 -0.395 0.000 0.966 17 K CB 1.175 33.205 32.500 -0.784 0.000 0.759 17 K HN 0.160 8.413 8.250 0.006 0.000 0.454 18 Y N -3.275 117.208 120.300 0.306 0.000 2.654 18 Y HA 0.167 4.859 4.550 0.237 0.000 0.327 18 Y C -0.937 175.226 175.900 0.439 0.000 1.122 18 Y CA -2.909 55.407 58.100 0.360 0.000 1.227 18 Y CB 1.336 40.081 38.460 0.474 0.000 1.370 18 Y HN -0.703 7.923 8.280 0.578 0.000 0.528 19 N N 0.878 119.861 118.700 0.471 0.000 3.194 19 N HA -0.012 5.032 4.740 0.298 -0.125 0.271 19 N C -1.513 174.049 175.510 0.087 0.000 1.308 19 N CA -1.022 52.178 53.050 0.250 0.000 1.042 19 N CB -1.648 36.924 38.487 0.142 0.000 1.310 19 N HN 0.180 8.827 8.380 0.444 0.000 0.502 20 F N 3.926 123.703 119.950 -0.288 0.000 2.445 20 F HA 0.040 4.347 4.527 -0.368 0.000 0.359 20 F C -1.174 174.288 175.800 -0.563 0.000 1.101 20 F CA -0.805 56.824 58.000 -0.619 0.000 1.177 20 F CB 1.282 39.498 39.000 -1.305 0.000 1.110 20 F HN -0.651 7.704 8.300 0.092 0.000 0.522 21 H N 5.731 124.219 119.070 -0.970 0.000 2.307 21 H HA 0.033 4.242 4.556 -0.578 0.000 0.349 21 H C -0.260 174.443 175.328 -1.041 0.000 1.754 21 H CA -1.646 53.932 56.048 -0.784 0.000 1.431 21 H CB 1.113 30.591 29.762 -0.474 0.000 1.666 21 H HN -0.014 7.968 8.280 -0.496 0.000 0.582 22 G N -4.824 103.478 108.800 -0.830 0.000 2.370 22 G HA2 -0.016 3.899 3.960 -0.506 0.000 0.272 22 G HA3 -0.016 3.672 3.960 -0.453 0.000 0.272 22 G C -1.008 173.386 174.900 -0.844 0.000 1.208 22 G CA -0.035 44.658 45.100 -0.678 0.000 0.856 22 G HN 0.306 8.232 8.290 -0.607 0.000 0.500 23 T N 2.365 116.665 114.554 -0.424 0.000 2.964 23 T HA -0.029 4.124 4.350 -0.327 0.000 0.249 23 T C -1.120 173.522 174.700 -0.098 0.000 1.000 23 T CA 0.427 62.408 62.100 -0.199 0.000 0.992 23 T CB 0.405 69.382 68.868 0.181 0.000 1.087 23 T HN 0.202 8.481 8.240 -0.209 -0.165 0.489 24 A N 0.085 122.853 122.820 -0.086 0.000 2.435 24 A HA 0.290 4.554 4.320 -0.093 0.000 0.304 24 A C -0.116 177.410 177.584 -0.096 0.000 1.064 24 A CA -1.304 50.674 52.037 -0.097 0.000 0.727 24 A CB 1.767 20.684 19.000 -0.139 0.000 1.284 24 A HN -0.715 7.395 8.150 -0.067 0.000 0.415 25 E N 0.898 121.045 120.200 -0.088 0.000 2.209 25 E HA -0.381 3.923 4.350 -0.076 0.000 0.196 25 E C -0.215 176.350 176.600 -0.058 0.000 0.993 25 E CA 2.063 58.420 56.400 -0.072 0.000 0.819 25 E CB -0.226 29.437 29.700 -0.061 0.000 0.745 25 E HN 0.550 8.858 8.360 -0.085 0.000 0.477 26 Q N -3.224 116.534 119.800 -0.070 0.000 2.354 26 Q HA -0.011 4.307 4.340 -0.036 0.000 0.203 26 Q C -0.369 175.614 176.000 -0.027 0.000 0.933 26 Q CA 0.393 56.163 55.803 -0.056 0.000 0.901 26 Q CB 0.283 28.970 28.738 -0.085 0.000 1.007 26 Q HN 0.088 8.276 8.270 -0.093 0.027 0.495 27 D N 0.595 120.975 120.400 -0.032 0.000 2.313 27 D HA -0.078 4.848 4.640 0.116 -0.217 0.247 27 D C -0.772 175.572 176.300 0.072 0.000 1.094 27 D CA 0.188 54.230 54.000 0.070 0.000 0.925 27 D CB 1.590 42.467 40.800 0.127 0.000 1.188 27 D HN -0.545 7.614 8.370 -0.068 0.171 0.430 28 L N -1.372 119.947 121.223 0.160 0.000 2.385 28 L HA 0.611 4.966 4.340 0.026 0.000 0.273 28 L C -2.788 174.151 176.870 0.115 0.000 0.990 28 L CA -3.502 51.404 54.840 0.110 0.000 0.821 28 L CB 1.210 43.349 42.059 0.133 0.000 1.279 28 L HN 0.003 8.401 8.230 0.280 0.000 0.412 29 P HA 0.327 4.495 4.420 -0.600 -0.108 0.276 29 P C -1.806 175.430 177.300 -0.106 0.000 1.244 29 P CA -0.676 62.238 63.100 -0.311 0.000 0.801 29 P CB 0.814 32.329 31.700 -0.309 0.000 1.006 30 F N -4.258 115.738 119.950 0.078 0.000 2.675 30 F HA 0.444 5.009 4.527 0.063 0.000 0.324 30 F C -1.717 174.132 175.800 0.083 0.000 1.106 30 F CA -2.506 55.544 58.000 0.083 0.000 0.970 30 F CB 2.335 41.401 39.000 0.110 0.000 1.385 30 F HN -0.308 7.269 8.300 -1.205 0.000 0.489 31 C N 2.335 121.837 119.300 0.336 0.000 2.369 31 C HA 0.243 4.829 4.460 0.209 0.000 0.322 31 C C -1.307 173.819 174.990 0.227 0.000 1.258 31 C CA -1.686 57.467 59.018 0.225 0.000 1.487 31 C CB 3.554 31.369 27.740 0.125 0.000 2.165 31 C HN 0.159 8.949 8.230 0.321 -0.368 0.483 32 K N 5.407 125.939 120.400 0.220 0.000 2.476 32 K HA -0.571 3.934 4.320 0.149 -0.095 0.273 32 K C 0.710 177.355 176.600 0.075 0.000 1.056 32 K CA 1.824 58.194 56.287 0.138 0.000 1.150 32 K CB -1.705 30.852 32.500 0.095 0.000 0.838 32 K HN 0.664 9.054 8.250 0.233 0.000 0.486 33 G N 5.153 113.976 108.800 0.039 0.000 2.213 33 G HA2 -0.440 3.517 3.960 -0.005 0.000 0.226 33 G HA3 -0.440 3.533 3.960 0.022 0.000 0.226 33 G C -0.605 174.309 174.900 0.023 0.000 0.992 33 G CA -0.374 44.737 45.100 0.017 0.000 0.632 33 G HN 0.698 9.001 8.290 0.021 0.000 0.511 34 D N 2.098 122.527 120.400 0.049 0.000 2.345 34 D HA 0.060 4.727 4.640 0.046 0.000 0.247 34 D C -1.134 175.169 176.300 0.005 0.000 1.108 34 D CA 0.716 54.746 54.000 0.051 0.000 0.894 34 D CB 1.166 42.036 40.800 0.116 0.000 1.203 34 D HN 0.094 8.349 8.370 0.082 0.163 0.430 35 V N 1.464 121.382 119.914 0.007 0.000 2.513 35 V HA 0.796 5.124 4.120 -0.039 -0.231 0.299 35 V C -1.130 174.962 176.094 -0.003 0.000 1.035 35 V CA -0.992 61.300 62.300 -0.014 0.000 0.889 35 V CB 2.219 34.035 31.823 -0.012 0.000 0.988 35 V HN 0.058 8.260 8.190 0.021 0.000 0.440 36 L N 7.392 128.602 121.223 -0.021 0.000 2.401 36 L HA 0.615 5.071 4.340 0.021 -0.104 0.266 36 L C -0.955 175.912 176.870 -0.005 0.000 0.991 36 L CA -1.156 53.685 54.840 0.001 0.000 0.818 36 L CB 3.500 45.565 42.059 0.009 0.000 1.321 36 L HN 1.062 9.158 8.230 -0.045 0.108 0.413 37 T N 4.182 118.743 114.554 0.011 0.000 2.795 37 T HA 0.615 5.174 4.350 -0.011 -0.217 0.282 37 T C 0.104 174.814 174.700 0.017 0.000 0.980 37 T CA -1.349 60.754 62.100 0.005 0.000 1.012 37 T CB 0.778 69.650 68.868 0.008 0.000 0.936 37 T HN 0.546 8.801 8.240 0.024 0.000 0.457 38 I N 6.501 127.072 120.570 0.001 0.000 2.618 38 I HA -0.297 3.901 4.170 0.047 0.000 0.284 38 I C -0.388 175.747 176.117 0.031 0.000 1.146 38 I CA 1.657 62.967 61.300 0.017 0.000 1.425 38 I CB -0.713 37.270 38.000 -0.028 0.000 1.383 38 I HN 0.209 8.407 8.210 -0.020 0.000 0.562 39 V N 8.001 127.948 119.914 0.055 0.000 3.307 39 V HA 0.085 4.227 4.120 0.036 0.000 0.244 39 V C -0.613 175.515 176.094 0.058 0.000 1.196 39 V CA 0.953 63.283 62.300 0.049 0.000 1.132 39 V CB 1.760 33.613 31.823 0.051 0.000 0.875 39 V HN 0.623 8.860 8.190 0.079 0.000 0.468 40 A N -2.197 120.674 122.820 0.085 0.000 2.586 40 A HA 0.272 4.641 4.320 0.082 0.000 0.291 40 A C -2.809 174.868 177.584 0.154 0.000 1.062 40 A CA -0.131 51.963 52.037 0.095 0.000 0.666 40 A CB 2.443 21.485 19.000 0.071 0.000 1.281 40 A HN -0.373 7.840 8.150 0.105 0.000 0.421 41 V N 0.024 120.035 119.914 0.161 0.000 2.612 41 V HA 0.122 4.452 4.120 0.350 0.000 0.301 41 V C -0.078 176.089 176.094 0.121 0.000 1.046 41 V CA -0.869 61.569 62.300 0.229 0.000 0.946 41 V CB 2.029 34.011 31.823 0.266 0.000 1.003 41 V HN 0.182 8.445 8.190 0.121 0.000 0.459 42 T N 1.957 116.560 114.554 0.082 0.000 2.897 42 T HA 0.201 4.564 4.350 0.022 0.000 0.278 42 T C 0.278 174.977 174.700 -0.001 0.000 0.981 42 T CA -1.669 60.444 62.100 0.022 0.000 0.973 42 T CB 1.836 70.707 68.868 0.004 0.000 1.092 42 T HN -0.126 8.157 8.240 0.072 0.000 0.543 43 K N -0.629 119.762 120.400 -0.015 0.000 2.127 43 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 43 K C 0.313 176.908 176.600 -0.009 0.000 1.047 43 K CA 2.004 58.284 56.287 -0.011 0.000 0.927 43 K CB -0.271 32.215 32.500 -0.023 0.000 0.716 43 K HN 0.319 8.551 8.250 -0.030 0.000 0.450 44 D N -3.040 117.353 120.400 -0.012 0.000 2.294 44 D HA 0.288 4.928 4.640 0.000 0.000 0.250 44 D C -1.451 174.774 176.300 -0.125 0.000 1.058 44 D CA -2.340 51.657 54.000 -0.005 0.000 0.950 44 D CB 1.353 42.216 40.800 0.106 0.000 1.158 44 D HN -0.755 7.598 8.370 -0.015 0.009 0.453 45 P HA -0.035 4.225 4.420 -0.267 0.000 0.204 45 P C 0.349 177.114 177.300 -0.890 0.000 1.215 45 P CA 1.399 64.328 63.100 -0.285 0.000 0.908 45 P CB 0.778 32.467 31.700 -0.019 0.000 0.738 46 N N -0.904 117.587 118.700 -0.349 0.000 2.165 46 N HA -0.347 4.488 4.740 0.158 0.000 0.198 46 N C 0.438 175.606 175.510 -0.571 0.000 0.999 46 N CA 2.982 55.879 53.050 -0.255 0.000 0.893 46 N CB -0.369 37.998 38.487 -0.200 0.000 1.025 46 N HN 0.259 8.556 8.380 -0.137 0.000 0.456 47 W N -1.231 119.718 121.300 -0.586 0.000 2.388 47 W HA -0.010 4.552 4.660 -0.164 0.000 0.308 47 W C -1.215 174.922 176.519 -0.637 0.000 1.263 47 W CA 0.142 57.254 57.345 -0.389 0.000 1.286 47 W CB 0.195 29.537 29.460 -0.197 0.000 1.294 47 W HN -0.613 7.391 8.180 -0.261 0.020 0.493 48 Y N 2.437 122.966 120.300 0.381 0.000 2.524 48 Y HA 0.175 4.843 4.550 0.196 0.000 0.347 48 Y C -1.874 174.170 175.900 0.240 0.000 1.005 48 Y CA -1.041 57.196 58.100 0.229 0.000 1.025 48 Y CB 4.483 43.016 38.460 0.122 0.000 1.275 48 Y HN 0.187 8.758 8.280 0.484 0.000 0.460 49 K N 2.580 123.167 120.400 0.312 0.000 2.234 49 K HA 0.401 4.979 4.320 0.240 -0.113 0.277 49 K C -2.110 174.594 176.600 0.174 0.000 1.038 49 K CA -0.938 55.478 56.287 0.215 0.000 0.888 49 K CB 1.840 34.422 32.500 0.138 0.000 1.091 49 K HN 0.470 8.897 8.250 0.294 0.000 0.467 50 A N 6.905 129.821 122.820 0.160 0.000 2.485 50 A HA 0.833 5.350 4.320 0.090 -0.142 0.292 50 A C -2.406 175.236 177.584 0.098 0.000 1.147 50 A CA -1.666 50.437 52.037 0.110 0.000 0.750 50 A CB 4.347 23.402 19.000 0.093 0.000 1.331 50 A HN 0.902 9.163 8.150 0.185 0.000 0.419 51 K N -2.799 117.644 120.400 0.071 0.000 2.281 51 K HA 0.852 5.342 4.320 0.074 -0.125 0.242 51 K C -0.490 176.146 176.600 0.060 0.000 0.971 51 K CA -1.742 54.584 56.287 0.064 0.000 0.834 51 K CB 3.794 36.322 32.500 0.048 0.000 1.181 51 K HN 0.534 8.717 8.250 0.057 0.101 0.435 52 N N -0.320 118.417 118.700 0.061 0.000 2.447 52 N HA 0.271 5.048 4.740 0.061 0.000 0.271 52 N C 1.744 177.279 175.510 0.041 0.000 1.226 52 N CA -0.056 53.029 53.050 0.059 0.000 0.980 52 N CB 1.804 40.333 38.487 0.069 0.000 1.206 52 N HN 0.587 8.884 8.380 0.061 0.119 0.558 53 K N 1.599 122.021 120.400 0.037 0.000 2.439 53 K HA -0.200 4.134 4.320 0.024 0.000 0.197 53 K C 0.641 177.257 176.600 0.026 0.000 1.041 53 K CA 2.836 59.139 56.287 0.028 0.000 0.970 53 K CB -0.589 31.925 32.500 0.024 0.000 0.773 53 K HN 0.648 8.923 8.250 0.042 0.000 0.479 54 V N -5.970 113.963 119.914 0.031 0.000 3.541 54 V HA 0.132 4.266 4.120 0.023 0.000 0.267 54 V C 0.027 176.136 176.094 0.025 0.000 1.213 54 V CA -0.069 62.247 62.300 0.027 0.000 1.149 54 V CB -0.952 30.889 31.823 0.029 0.000 0.822 54 V HN -0.640 7.522 8.190 0.038 0.050 0.462 55 G N 0.179 108.995 108.800 0.028 0.000 2.141 55 G HA2 -0.375 3.600 3.960 0.025 0.000 0.231 55 G HA3 -0.375 3.598 3.960 0.021 0.000 0.231 55 G C -1.341 173.576 174.900 0.029 0.000 0.984 55 G CA -0.099 45.017 45.100 0.026 0.000 0.660 55 G HN -0.391 7.727 8.290 0.031 0.191 0.525 56 R N -0.186 120.336 120.500 0.036 0.000 2.582 56 R HA 0.074 4.434 4.340 0.032 0.000 0.271 56 R C -1.287 175.043 176.300 0.049 0.000 1.078 56 R CA -0.347 55.778 56.100 0.040 0.000 1.127 56 R CB 1.062 31.390 30.300 0.047 0.000 1.038 56 R HN -0.266 7.990 8.270 0.039 0.038 0.500 57 E N 1.960 122.188 120.200 0.047 0.000 2.224 57 E HA 0.372 4.884 4.350 0.065 -0.122 0.265 57 E C -1.748 174.890 176.600 0.063 0.000 0.878 57 E CA -1.547 54.886 56.400 0.055 0.000 0.759 57 E CB 2.663 32.388 29.700 0.042 0.000 1.164 57 E HN 0.088 8.471 8.360 0.039 0.000 0.414 58 G N 1.653 110.508 108.800 0.092 0.000 2.576 58 G HA2 0.417 4.557 3.960 0.073 0.000 0.290 58 G HA3 0.417 4.446 3.960 0.114 0.000 0.290 58 G C -2.962 172.039 174.900 0.168 0.000 1.442 58 G CA 0.263 45.428 45.100 0.108 0.000 0.792 58 G HN 0.627 8.980 8.290 0.105 0.000 0.491 59 I N -0.148 120.534 120.570 0.188 0.000 2.499 59 I HA 0.432 4.920 4.170 0.313 -0.130 0.296 59 I C -0.734 175.741 176.117 0.595 0.000 0.992 59 I CA -0.838 60.651 61.300 0.316 0.000 1.297 59 I CB 1.675 39.756 38.000 0.135 0.000 1.410 59 I HN -0.177 8.000 8.210 0.125 0.108 0.507 60 I N -3.331 117.666 120.570 0.712 0.000 2.722 60 I HA 0.781 5.469 4.170 0.864 0.000 0.295 60 I C -2.721 173.468 176.117 0.120 0.000 1.161 60 I CA -3.838 57.839 61.300 0.629 0.000 1.032 60 I CB 3.742 42.004 38.000 0.437 0.000 1.244 60 I HN 0.893 9.468 8.210 0.609 0.000 0.421 61 P HA 0.140 3.713 4.420 -1.411 0.000 0.276 61 P C -0.178 176.953 177.300 -0.281 0.000 1.253 61 P CA -0.901 61.635 63.100 -0.940 0.000 0.766 61 P CB -0.181 30.914 31.700 -1.008 0.000 0.845 62 A N 5.791 128.497 122.820 -0.190 0.000 2.015 62 A HA -0.308 4.020 4.320 0.014 0.000 0.219 62 A C 1.232 178.788 177.584 -0.048 0.000 1.163 62 A CA 3.029 55.066 52.037 0.001 0.000 0.646 62 A CB -0.558 18.574 19.000 0.221 0.000 0.806 62 A HN 0.575 8.449 8.150 -0.275 0.111 0.448 63 N N -3.774 114.838 118.700 -0.147 0.000 2.571 63 N HA -0.198 4.477 4.740 -0.109 0.000 0.189 63 N C -0.528 174.873 175.510 -0.181 0.000 1.154 63 N CA 1.820 54.766 53.050 -0.173 0.000 0.907 63 N CB -0.859 37.461 38.487 -0.279 0.000 0.977 63 N HN 0.442 8.640 8.380 -0.262 0.024 0.449 64 Y N -2.323 117.930 120.300 -0.078 0.000 2.500 64 Y HA 0.164 4.859 4.550 0.242 0.000 0.246 64 Y C -1.844 174.177 175.900 0.202 0.000 1.146 64 Y CA 0.090 58.283 58.100 0.155 0.000 1.230 64 Y CB 1.909 40.424 38.460 0.092 0.000 1.214 64 Y HN -0.193 7.904 8.280 0.052 0.215 0.526 65 V N -5.953 114.028 119.914 0.111 0.000 3.165 65 V HA 0.705 4.939 4.120 -0.049 -0.143 0.309 65 V C -2.098 173.968 176.094 -0.047 0.000 1.267 65 V CA -3.661 58.607 62.300 -0.054 0.000 1.067 65 V CB 3.652 35.328 31.823 -0.244 0.000 1.082 65 V HN -0.583 7.500 8.190 0.063 0.145 0.451 66 Q N -1.036 118.716 119.800 -0.081 0.000 2.356 66 Q HA 0.406 4.713 4.340 -0.055 0.000 0.270 66 Q C -1.225 174.724 176.000 -0.085 0.000 1.058 66 Q CA -2.148 53.613 55.803 -0.071 0.000 0.802 66 Q CB 2.976 31.673 28.738 -0.068 0.000 1.303 66 Q HN 0.718 8.808 8.270 -0.105 0.116 0.444 67 K N 5.926 126.273 120.400 -0.088 0.000 2.264 67 K HA 0.105 4.361 4.320 -0.107 0.000 0.277 67 K C -0.006 176.545 176.600 -0.082 0.000 1.067 67 K CA -0.691 55.532 56.287 -0.106 0.000 0.900 67 K CB 0.213 32.619 32.500 -0.156 0.000 1.124 67 K HN 0.412 8.614 8.250 -0.079 0.000 0.469 68 R N 6.176 126.633 120.500 -0.072 0.000 2.152 68 R HA -0.240 4.069 4.340 -0.052 0.000 0.232 68 R C 0.013 176.281 176.300 -0.054 0.000 1.117 68 R CA 2.031 58.097 56.100 -0.056 0.000 0.981 68 R CB 0.410 30.681 30.300 -0.048 0.000 0.870 68 R HN 0.392 8.617 8.270 -0.074 0.000 0.451 69 E N 0.000 120.161 120.200 -0.066 0.000 2.725 69 E HA 0.000 4.321 4.350 -0.048 0.000 0.291 69 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 69 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 69 E HN 0.000 8.288 8.360 -0.078 0.025 0.440