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 1y3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE NSSKCYIQVT GMTCASCVAN IERNLRREEG IYSILVALMA GKAEVRYNPA DATA SEQUENCE VIQPPMIAEF IRELGFGATV IENIEGR 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 4.663 4.740 -0.128 0.000 0.000 1 N C 0.000 175.444 175.510 -0.111 0.000 0.000 1 N CA 0.000 52.984 53.050 -0.110 0.000 0.000 1 N CB 0.000 38.422 38.487 -0.109 0.000 0.000 2 S N 1.292 116.918 115.700 -0.123 0.000 2.593 2 S HA -0.223 4.280 4.470 -0.098 -0.091 0.300 2 S C -0.661 173.881 174.600 -0.097 0.000 1.267 2 S CA 0.595 58.746 58.200 -0.083 0.000 1.065 2 S CB 0.296 63.508 63.200 0.020 0.000 0.807 2 S HN 0.265 8.469 8.310 -0.177 0.000 0.499 3 S N 3.036 118.629 115.700 -0.178 0.000 2.766 3 S HA 0.480 4.887 4.470 -0.105 0.000 0.307 3 S C -2.068 172.417 174.600 -0.191 0.000 1.121 3 S CA -1.560 56.536 58.200 -0.173 0.000 0.980 3 S CB 1.107 64.192 63.200 -0.191 0.000 1.159 3 S HN 0.514 8.659 8.310 -0.275 0.000 0.546 4 K N -0.509 119.815 120.400 -0.126 0.000 2.443 4 K HA 0.844 5.359 4.320 0.089 -0.143 0.251 4 K C -1.310 175.247 176.600 -0.072 0.000 0.972 4 K CA -1.431 54.820 56.287 -0.061 0.000 0.833 4 K CB 3.503 35.931 32.500 -0.120 0.000 1.317 4 K HN 0.083 8.262 8.250 -0.118 0.000 0.441 5 C N 0.678 119.961 119.300 -0.027 0.000 2.898 5 C HA 0.259 4.683 4.460 -0.060 0.000 0.304 5 C C -2.119 172.715 174.990 -0.260 0.000 1.237 5 C CA -1.966 57.019 59.018 -0.055 0.000 1.529 5 C CB 3.463 31.305 27.740 0.171 0.000 2.021 5 C HN 0.057 8.299 8.230 0.021 0.000 0.474 6 Y N 1.846 122.180 120.300 0.056 0.000 2.376 6 Y HA 0.465 5.171 4.550 0.030 -0.138 0.325 6 Y C -0.307 175.599 175.900 0.010 0.000 1.199 6 Y CA -1.210 56.907 58.100 0.028 0.000 1.206 6 Y CB 2.333 40.804 38.460 0.018 0.000 1.229 6 Y HN 0.088 8.495 8.280 0.211 0.000 0.480 7 I N -1.946 118.704 120.570 0.135 0.000 2.644 7 I HA 0.362 4.731 4.170 0.053 -0.168 0.291 7 I C -2.164 173.973 176.117 0.033 0.000 1.180 7 I CA -1.038 60.295 61.300 0.055 0.000 1.040 7 I CB 4.198 42.205 38.000 0.012 0.000 1.255 7 I HN 1.043 9.350 8.210 0.162 0.000 0.422 8 Q N 6.474 126.273 119.800 -0.002 0.000 2.290 8 Q HA 0.447 4.758 4.340 -0.048 0.000 0.259 8 Q C -1.789 174.139 176.000 -0.120 0.000 0.941 8 Q CA -2.276 53.497 55.803 -0.050 0.000 0.912 8 Q CB 1.924 30.640 28.738 -0.038 0.000 1.244 8 Q HN 0.703 8.865 8.270 -0.001 0.107 0.441 9 V N 2.659 122.431 119.914 -0.236 0.000 2.481 9 V HA 0.666 4.703 4.120 -0.412 -0.163 0.286 9 V C 0.335 176.107 176.094 -0.536 0.000 1.042 9 V CA -2.785 59.201 62.300 -0.525 0.000 0.928 9 V CB 1.407 32.690 31.823 -0.901 0.000 0.986 9 V HN 0.424 8.491 8.190 -0.205 0.000 0.462 10 T N 9.332 123.593 114.554 -0.489 0.000 4.219 10 T HA -0.147 4.087 4.350 -0.194 0.000 0.263 10 T C -0.607 173.923 174.700 -0.283 0.000 1.217 10 T CA 1.053 62.995 62.100 -0.263 0.000 1.145 10 T CB -1.565 67.249 68.868 -0.090 0.000 1.298 10 T HN 0.586 8.467 8.240 -0.431 0.100 0.999 11 G N 5.168 113.784 108.800 -0.307 0.000 2.602 11 G HA2 -0.199 3.714 3.960 -0.078 0.000 0.291 11 G HA3 -0.199 3.758 3.960 -0.004 0.000 0.291 11 G C -0.273 174.539 174.900 -0.147 0.000 0.988 11 G CA -0.363 44.657 45.100 -0.133 0.000 1.295 11 G HN 0.014 8.043 8.290 -0.334 0.061 0.630 12 M N -0.861 118.648 119.600 -0.152 0.000 2.074 12 M HA -0.147 4.280 4.480 -0.088 0.000 0.259 12 M C 0.662 176.979 176.300 0.028 0.000 1.079 12 M CA 2.405 57.660 55.300 -0.074 0.000 1.119 12 M CB -0.021 32.531 32.600 -0.081 0.000 1.297 12 M HN -0.145 8.060 8.290 -0.142 0.000 0.416 13 T N 0.112 114.676 114.554 0.016 0.000 3.667 13 T HA -0.081 4.294 4.350 0.041 0.000 0.240 13 T C -0.347 174.382 174.700 0.048 0.000 0.919 13 T CA -0.150 61.969 62.100 0.032 0.000 0.928 13 T CB -1.531 67.347 68.868 0.017 0.000 1.151 13 T HN -0.465 7.771 8.240 -0.007 0.000 0.644 14 C N 1.826 121.176 119.300 0.084 0.000 2.446 14 C HA -0.138 4.367 4.460 0.074 0.000 0.277 14 C C -0.540 174.495 174.990 0.075 0.000 1.275 14 C CA 0.336 59.412 59.018 0.098 0.000 1.727 14 C CB -0.624 27.221 27.740 0.175 0.000 2.010 14 C HN 0.064 8.231 8.230 0.109 0.128 0.486 15 A N -1.298 121.572 122.820 0.084 0.000 2.477 15 A HA -0.251 4.108 4.320 0.065 0.000 0.685 15 A C -0.856 176.758 177.584 0.050 0.000 0.171 15 A CA 0.447 52.521 52.037 0.060 0.000 0.050 15 A CB -1.123 17.900 19.000 0.039 0.000 3.966 15 A HN -0.505 7.713 8.150 0.114 0.000 0.547 16 S N -2.123 113.597 115.700 0.034 0.000 1.619 16 S HA -0.512 3.964 4.470 0.011 0.000 0.235 16 S C 1.296 175.898 174.600 0.004 0.000 0.805 16 S CA 2.775 60.983 58.200 0.014 0.000 1.403 16 S CB -1.560 61.642 63.200 0.003 0.000 1.782 16 S HN 0.423 8.753 8.310 0.034 0.000 0.524 17 C N 2.297 121.599 119.300 0.003 0.000 2.344 17 C HA -0.562 3.815 4.460 -0.138 0.000 0.267 17 C C 1.850 176.844 174.990 0.007 0.000 1.124 17 C CA 5.054 64.049 59.018 -0.039 0.000 1.819 17 C CB -0.921 26.859 27.740 0.066 0.000 2.098 17 C HN -0.002 8.156 8.230 0.024 0.087 0.442 18 V N -1.058 118.902 119.914 0.078 0.000 2.427 18 V HA -0.486 3.697 4.120 0.105 0.000 0.248 18 V C 1.289 177.405 176.094 0.037 0.000 1.051 18 V CA 4.156 66.505 62.300 0.083 0.000 1.048 18 V CB -0.156 31.726 31.823 0.098 0.000 0.666 18 V HN -0.008 8.241 8.190 0.097 -0.001 0.456 19 A N 0.022 122.855 122.820 0.022 0.000 1.877 19 A HA -0.355 3.972 4.320 0.012 0.000 0.216 19 A C 1.637 179.217 177.584 -0.006 0.000 1.186 19 A CA 3.341 55.383 52.037 0.008 0.000 0.620 19 A CB -1.022 17.981 19.000 0.005 0.000 0.822 19 A HN -0.066 7.963 8.150 0.024 0.135 0.443 20 N N -1.568 117.119 118.700 -0.021 0.000 2.069 20 N HA -0.311 4.408 4.740 -0.036 0.000 0.191 20 N C 2.259 177.747 175.510 -0.037 0.000 1.031 20 N CA 3.315 56.341 53.050 -0.041 0.000 0.852 20 N CB 0.151 38.596 38.487 -0.071 0.000 1.018 20 N HN -0.069 8.224 8.380 -0.020 0.075 0.423 21 I N 0.362 120.917 120.570 -0.026 0.000 2.226 21 I HA -0.620 3.534 4.170 -0.027 0.000 0.245 21 I C 1.522 177.640 176.117 0.001 0.000 1.100 21 I CA 4.531 65.826 61.300 -0.009 0.000 1.374 21 I CB -0.249 37.770 38.000 0.031 0.000 1.057 21 I HN 0.406 8.418 8.210 -0.021 0.185 0.413 22 E N 0.473 120.677 120.200 0.007 0.000 2.065 22 E HA -0.536 3.817 4.350 0.004 0.000 0.201 22 E C 2.591 179.186 176.600 -0.009 0.000 1.016 22 E CA 3.664 60.066 56.400 0.003 0.000 0.818 22 E CB -0.344 29.360 29.700 0.007 0.000 0.749 22 E HN 0.202 8.571 8.360 0.015 0.000 0.453 23 R N -2.614 117.878 120.500 -0.014 0.000 2.105 23 R HA -0.279 4.050 4.340 -0.018 0.000 0.239 23 R C 2.612 178.896 176.300 -0.027 0.000 1.135 23 R CA 2.266 58.353 56.100 -0.021 0.000 0.967 23 R CB -0.685 29.601 30.300 -0.023 0.000 0.861 23 R HN -0.231 7.968 8.270 -0.012 0.064 0.442 24 N N -0.518 118.164 118.700 -0.029 0.000 2.039 24 N HA -0.222 4.494 4.740 -0.041 0.000 0.193 24 N C 2.086 177.581 175.510 -0.026 0.000 1.044 24 N CA 2.647 55.677 53.050 -0.033 0.000 0.847 24 N CB -0.096 38.372 38.487 -0.031 0.000 1.030 24 N HN 0.018 8.183 8.380 -0.028 0.198 0.422 25 L N -1.178 120.034 121.223 -0.019 0.000 2.049 25 L HA -0.156 4.176 4.340 -0.014 0.000 0.203 25 L C 2.361 179.209 176.870 -0.037 0.000 1.074 25 L CA 2.541 57.369 54.840 -0.020 0.000 0.749 25 L CB 0.106 42.157 42.059 -0.013 0.000 0.907 25 L HN 0.295 8.517 8.230 -0.014 0.000 0.439 26 R N -3.010 117.469 120.500 -0.034 0.000 2.285 26 R HA -0.339 3.964 4.340 -0.061 0.000 0.213 26 R C 1.874 178.144 176.300 -0.050 0.000 1.068 26 R CA 2.044 58.118 56.100 -0.043 0.000 1.004 26 R CB -0.061 30.225 30.300 -0.024 0.000 0.873 26 R HN -0.285 7.971 8.270 -0.024 0.000 0.467 27 R N -2.989 117.485 120.500 -0.043 0.000 2.143 27 R HA -0.240 4.078 4.340 -0.037 0.000 0.239 27 R C 0.335 176.599 176.300 -0.061 0.000 1.126 27 R CA 2.218 58.291 56.100 -0.044 0.000 0.927 27 R CB 0.185 30.462 30.300 -0.039 0.000 0.860 27 R HN -0.241 7.950 8.270 -0.037 0.057 0.433 28 E N -5.679 114.478 120.200 -0.072 0.000 2.230 28 E HA 0.010 4.280 4.350 -0.133 0.000 0.261 28 E C -2.355 174.209 176.600 -0.059 0.000 1.392 28 E CA -0.178 56.172 56.400 -0.082 0.000 0.914 28 E CB 0.551 30.222 29.700 -0.049 0.000 1.495 28 E HN -0.271 8.052 8.360 -0.063 0.000 0.426 29 E N -0.963 119.214 120.200 -0.038 0.000 2.310 29 E HA -0.203 4.168 4.350 0.036 0.000 0.260 29 E C -0.990 175.618 176.600 0.013 0.000 1.101 29 E CA 0.235 56.648 56.400 0.021 0.000 0.751 29 E CB -1.146 28.601 29.700 0.079 0.000 1.285 29 E HN 0.531 8.864 8.360 -0.045 0.000 0.400 30 G N -4.764 104.015 108.800 -0.035 0.000 2.155 30 G HA2 -0.416 3.588 3.960 0.073 0.000 0.257 30 G HA3 -0.416 3.627 3.960 0.138 0.000 0.257 30 G C -0.778 174.104 174.900 -0.031 0.000 0.983 30 G CA 0.566 45.685 45.100 0.031 0.000 0.676 30 G HN 0.144 8.398 8.290 -0.060 0.000 0.528 31 I N -1.494 118.938 120.570 -0.230 0.000 2.441 31 I HA -0.118 4.215 4.170 0.074 -0.118 0.287 31 I C -0.952 174.877 176.117 -0.480 0.000 1.049 31 I CA 0.095 61.300 61.300 -0.159 0.000 1.381 31 I CB 0.030 37.959 38.000 -0.118 0.000 1.409 31 I HN -0.492 7.517 8.210 -0.254 0.049 0.523 32 Y N 5.377 125.721 120.300 0.074 0.000 2.658 32 Y HA 0.170 4.741 4.550 0.036 0.000 0.273 32 Y C -1.714 174.208 175.900 0.036 0.000 0.992 32 Y CA -1.551 56.575 58.100 0.043 0.000 1.105 32 Y CB -0.036 38.440 38.460 0.028 0.000 1.188 32 Y HN 0.779 9.067 8.280 0.224 0.126 0.616 33 S N -1.683 114.094 115.700 0.128 0.000 2.580 33 S HA 0.172 4.679 4.470 0.062 0.000 0.281 33 S C -2.066 172.559 174.600 0.042 0.000 1.129 33 S CA -0.418 57.826 58.200 0.073 0.000 0.862 33 S CB 2.249 65.490 63.200 0.068 0.000 1.090 33 S HN -0.530 7.758 8.310 0.093 0.078 0.451 34 I N 0.156 120.739 120.570 0.022 0.000 2.823 34 I HA 0.134 4.304 4.170 0.000 0.000 0.290 34 I C -1.093 175.032 176.117 0.014 0.000 1.091 34 I CA -0.795 60.512 61.300 0.011 0.000 1.365 34 I CB 0.783 38.788 38.000 0.008 0.000 1.427 34 I HN -0.039 8.185 8.210 0.024 0.000 0.583 35 L N -1.579 119.648 121.223 0.006 0.000 2.416 35 L HA 0.063 4.511 4.340 0.007 -0.104 0.272 35 L C -0.928 175.960 176.870 0.030 0.000 1.161 35 L CA 0.450 55.298 54.840 0.013 0.000 0.845 35 L CB 0.316 42.382 42.059 0.011 0.000 1.119 35 L HN -0.184 8.046 8.230 -0.001 0.000 0.464 36 V N 1.985 121.921 119.914 0.037 0.000 3.167 36 V HA 0.112 4.265 4.120 0.054 0.000 0.293 36 V C -1.325 174.798 176.094 0.049 0.000 1.379 36 V CA -0.639 61.690 62.300 0.048 0.000 1.019 36 V CB 4.648 36.501 31.823 0.051 0.000 1.115 36 V HN -0.201 8.009 8.190 0.034 0.000 0.442 37 A N 3.892 126.743 122.820 0.051 0.000 3.368 37 A HA 0.447 4.794 4.320 0.046 0.000 0.211 37 A C -0.994 176.613 177.584 0.037 0.000 1.004 37 A CA 0.295 52.362 52.037 0.050 0.000 1.059 37 A CB 0.694 19.736 19.000 0.071 0.000 1.298 37 A HN 0.675 8.855 8.150 0.049 0.000 0.613 38 L N 0.287 121.531 121.223 0.035 0.000 2.141 38 L HA -0.290 4.058 4.340 0.013 0.000 0.209 38 L C 0.799 177.681 176.870 0.020 0.000 1.094 38 L CA 3.162 58.017 54.840 0.026 0.000 0.763 38 L CB -0.044 42.041 42.059 0.043 0.000 0.908 38 L HN 0.134 8.389 8.230 0.042 0.000 0.437 39 M N -1.733 117.881 119.600 0.023 0.000 2.108 39 M HA -0.394 4.096 4.480 0.017 0.000 0.257 39 M C 0.526 176.834 176.300 0.013 0.000 1.071 39 M CA 2.535 57.846 55.300 0.019 0.000 1.093 39 M CB -0.337 32.276 32.600 0.022 0.000 1.345 39 M HN -0.121 8.172 8.290 0.028 0.014 0.403 40 A N -3.196 119.633 122.820 0.015 0.000 1.862 40 A HA 0.064 4.386 4.320 0.004 0.000 0.211 40 A C 0.516 178.099 177.584 -0.002 0.000 1.220 40 A CA 0.757 52.798 52.037 0.007 0.000 0.616 40 A CB 1.691 20.699 19.000 0.013 0.000 0.878 40 A HN -0.451 7.574 8.150 0.022 0.138 0.453 41 G N -2.987 105.812 108.800 -0.002 0.000 2.500 41 G HA2 -0.094 3.985 3.960 -0.018 0.000 0.227 41 G HA3 -0.094 3.849 3.960 -0.027 0.000 0.227 41 G C -2.389 172.491 174.900 -0.034 0.000 1.157 41 G CA -0.249 44.839 45.100 -0.020 0.000 0.945 41 G HN 0.272 8.467 8.290 0.010 0.101 0.518 42 K N -4.136 116.258 120.400 -0.010 0.000 2.499 42 K HA 0.283 4.579 4.320 -0.040 0.000 0.284 42 K C -3.138 173.480 176.600 0.030 0.000 1.039 42 K CA -1.203 55.085 56.287 0.001 0.000 0.873 42 K CB 2.848 35.368 32.500 0.034 0.000 1.545 42 K HN -0.359 7.757 8.250 0.009 0.139 0.402 43 A N -3.200 119.649 122.820 0.048 0.000 2.414 43 A HA 0.399 4.749 4.320 0.050 0.000 0.306 43 A C -2.573 175.045 177.584 0.056 0.000 1.054 43 A CA -1.460 50.607 52.037 0.049 0.000 0.724 43 A CB 2.893 21.915 19.000 0.037 0.000 1.267 43 A HN 0.692 8.874 8.150 0.054 0.000 0.418 44 E N 2.559 122.764 120.200 0.009 0.000 2.761 44 E HA 0.300 4.747 4.350 -0.157 -0.191 0.266 44 E C -1.253 175.298 176.600 -0.082 0.000 1.097 44 E CA -1.149 55.188 56.400 -0.106 0.000 0.773 44 E CB 1.113 30.700 29.700 -0.188 0.000 1.453 44 E HN 0.183 8.552 8.360 0.016 0.000 0.388 45 V N 4.593 124.469 119.914 -0.062 0.000 2.583 45 V HA -0.081 4.006 4.120 -0.001 0.032 0.287 45 V C -2.378 173.791 176.094 0.125 0.000 1.051 45 V CA -0.781 61.511 62.300 -0.013 0.000 1.010 45 V CB 1.620 33.370 31.823 -0.122 0.000 0.988 45 V HN 0.063 8.204 8.190 -0.082 0.000 0.478 46 R N 7.585 128.179 120.500 0.156 0.000 2.338 46 R HA 0.699 5.328 4.340 0.214 -0.161 0.317 46 R C -1.049 175.450 176.300 0.332 0.000 0.968 46 R CA -1.459 54.767 56.100 0.210 0.000 0.849 46 R CB 1.681 32.041 30.300 0.101 0.000 1.128 46 R HN 0.524 8.747 8.270 0.103 0.109 0.448 47 Y N 3.472 123.805 120.300 0.054 0.000 2.764 47 Y HA 0.782 5.551 4.550 0.162 -0.122 0.331 47 Y C -3.278 172.687 175.900 0.110 0.000 1.280 47 Y CA -3.202 54.953 58.100 0.092 0.000 1.065 47 Y CB 2.346 40.818 38.460 0.019 0.000 1.319 47 Y HN 1.263 9.583 8.280 0.067 0.000 0.453 48 N N -1.838 116.942 118.700 0.134 0.000 2.430 48 N HA 0.438 5.073 4.740 -0.174 0.000 0.292 48 N C -1.268 174.248 175.510 0.010 0.000 1.051 48 N CA -2.985 50.052 53.050 -0.022 0.000 0.917 48 N CB 1.267 39.812 38.487 0.095 0.000 1.164 48 N HN -0.041 8.537 8.380 0.330 0.000 0.484 49 P HA 0.055 4.620 4.420 0.242 0.000 0.249 49 P C -0.937 176.402 177.300 0.065 0.000 1.229 49 P CA 0.755 63.871 63.100 0.027 0.000 0.788 49 P CB -0.031 31.625 31.700 -0.072 0.000 1.072 50 A N -0.330 122.521 122.820 0.052 0.000 1.901 50 A HA -0.096 4.245 4.320 0.033 0.000 0.210 50 A C 1.610 179.231 177.584 0.062 0.000 1.208 50 A CA 1.983 54.047 52.037 0.044 0.000 0.644 50 A CB -0.150 18.868 19.000 0.029 0.000 0.863 50 A HN 0.050 8.463 8.150 0.056 -0.229 0.454 51 V N -0.808 119.156 119.914 0.084 0.000 2.220 51 V HA -0.405 3.760 4.120 0.075 0.000 0.246 51 V C 1.407 177.557 176.094 0.092 0.000 1.049 51 V CA 3.812 66.166 62.300 0.090 0.000 1.003 51 V CB 0.317 32.205 31.823 0.108 0.000 0.634 51 V HN -0.120 8.522 8.190 0.094 -0.396 0.444 52 I N -2.253 118.381 120.570 0.106 0.000 2.512 52 I HA -0.136 4.095 4.170 0.101 0.000 0.247 52 I C -1.159 174.953 176.117 -0.007 0.000 1.094 52 I CA 0.438 61.779 61.300 0.068 0.000 1.427 52 I CB 1.700 39.730 38.000 0.050 0.000 1.149 52 I HN -0.505 7.791 8.210 0.142 0.000 0.438 53 Q N -5.552 114.270 119.800 0.036 0.000 2.596 53 Q HA -0.134 4.429 4.340 0.072 -0.179 0.198 53 Q C -1.996 174.001 176.000 -0.006 0.000 1.170 53 Q CA -0.268 55.546 55.803 0.018 0.000 0.464 53 Q CB -2.326 26.395 28.738 -0.028 0.000 0.527 53 Q HN -0.190 8.157 8.270 0.128 0.000 0.342 54 P HA -0.046 4.461 4.420 0.145 0.000 0.215 54 P C -0.682 176.580 177.300 -0.063 0.000 1.157 54 P CA 3.684 66.843 63.100 0.098 0.000 0.874 54 P CB -1.098 30.699 31.700 0.161 0.000 0.790 55 P HA -0.308 4.068 4.420 -0.072 0.000 0.214 55 P C 1.516 178.686 177.300 -0.217 0.000 1.163 55 P CA 2.966 66.007 63.100 -0.098 0.000 0.889 55 P CB -0.663 31.000 31.700 -0.061 0.000 0.790 56 M N -2.772 116.634 119.600 -0.323 0.000 2.117 56 M HA -0.323 3.832 4.480 -0.542 0.000 0.262 56 M C 2.565 178.221 176.300 -1.073 0.000 1.065 56 M CA 4.411 59.293 55.300 -0.697 0.000 1.114 56 M CB -0.380 31.807 32.600 -0.688 0.000 1.361 56 M HN -0.975 7.072 8.290 -0.234 0.102 0.408 57 I N -1.422 118.709 120.570 -0.731 0.000 2.286 57 I HA -0.451 3.301 4.170 -0.696 0.000 0.248 57 I C 0.484 176.382 176.117 -0.365 0.000 1.115 57 I CA 3.064 63.998 61.300 -0.611 0.000 1.392 57 I CB -0.008 37.593 38.000 -0.665 0.000 1.065 57 I HN 0.333 8.230 8.210 -0.522 0.000 0.418 58 A N -1.040 121.611 122.820 -0.282 0.000 1.841 58 A HA -0.269 3.996 4.320 -0.092 0.000 0.214 58 A C 2.251 179.799 177.584 -0.060 0.000 1.195 58 A CA 2.630 54.589 52.037 -0.129 0.000 0.611 58 A CB -0.777 18.169 19.000 -0.089 0.000 0.835 58 A HN -0.726 7.230 8.150 -0.306 0.011 0.443 59 E N 0.129 120.275 120.200 -0.091 0.000 2.086 59 E HA -0.414 3.956 4.350 0.034 0.000 0.200 59 E C 2.742 179.437 176.600 0.159 0.000 1.012 59 E CA 3.260 59.668 56.400 0.013 0.000 0.812 59 E CB -0.077 29.611 29.700 -0.020 0.000 0.743 59 E HN 0.065 8.322 8.360 -0.171 0.000 0.453 60 F N -1.946 117.994 119.950 -0.017 0.000 2.111 60 F HA -0.218 4.492 4.527 -0.019 -0.195 0.300 60 F C 2.622 178.415 175.800 -0.012 0.000 1.088 60 F CA 1.263 59.250 58.000 -0.021 0.000 1.243 60 F CB -1.053 37.923 39.000 -0.039 0.000 0.996 60 F HN 0.298 8.568 8.300 -0.050 0.000 0.483 61 I N -2.527 118.163 120.570 0.200 0.000 2.493 61 I HA -0.576 3.658 4.170 0.106 0.000 0.254 61 I C 1.885 178.089 176.117 0.144 0.000 1.160 61 I CA 3.170 64.560 61.300 0.150 0.000 1.445 61 I CB -0.571 37.535 38.000 0.177 0.000 1.086 61 I HN 0.038 8.207 8.210 0.167 0.140 0.433 62 R N 0.013 120.596 120.500 0.139 0.000 2.088 62 R HA -0.352 4.158 4.340 0.151 -0.078 0.232 62 R C 2.078 178.420 176.300 0.071 0.000 1.136 62 R CA 3.086 59.257 56.100 0.117 0.000 0.926 62 R CB -0.246 30.110 30.300 0.094 0.000 0.837 62 R HN 0.032 8.229 8.270 0.138 0.156 0.429 63 E N -2.497 117.738 120.200 0.058 0.000 2.110 63 E HA -0.249 4.114 4.350 0.021 0.000 0.193 63 E C 2.114 178.703 176.600 -0.019 0.000 0.988 63 E CA 2.544 58.956 56.400 0.020 0.000 0.804 63 E CB -0.081 29.630 29.700 0.018 0.000 0.745 63 E HN -0.407 8.005 8.360 0.088 0.000 0.458 64 L N -6.810 114.390 121.223 -0.038 0.000 2.408 64 L HA 0.285 4.577 4.340 -0.080 0.000 0.215 64 L C 1.013 177.792 176.870 -0.150 0.000 1.081 64 L CA 0.763 55.552 54.840 -0.085 0.000 0.840 64 L CB 0.472 42.476 42.059 -0.091 0.000 1.002 64 L HN -0.725 7.498 8.230 -0.012 0.000 0.468 65 G N -1.271 107.417 108.800 -0.186 0.000 2.534 65 G HA2 0.205 3.808 3.960 -0.596 0.000 0.220 65 G HA3 0.205 3.782 3.960 -0.671 -0.020 0.220 65 G C -1.651 173.048 174.900 -0.334 0.000 1.699 65 G CA -0.051 44.748 45.100 -0.502 0.000 0.769 65 G HN -0.120 8.020 8.290 -0.083 0.100 0.632 66 F N -3.597 116.360 119.950 0.011 0.000 2.829 66 F HA 0.169 4.702 4.527 0.009 0.000 0.319 66 F C -0.829 174.978 175.800 0.012 0.000 1.153 66 F CA -3.179 54.827 58.000 0.010 0.000 0.912 66 F CB 0.547 39.552 39.000 0.008 0.000 1.292 66 F HN -0.009 8.331 8.300 0.237 0.102 0.447 67 G N -1.006 107.934 108.800 0.233 0.000 2.248 67 G HA2 -0.192 3.831 3.960 0.105 0.000 0.260 67 G HA3 -0.192 3.804 3.960 0.060 0.000 0.260 67 G C -1.134 173.792 174.900 0.043 0.000 1.214 67 G CA -0.007 45.154 45.100 0.102 0.000 0.979 67 G HN 0.472 8.895 8.290 0.221 0.000 0.454 68 A N 8.052 130.911 122.820 0.065 0.000 2.508 68 A HA 0.648 5.134 4.320 -0.011 -0.173 0.336 68 A C -0.852 176.739 177.584 0.012 0.000 1.360 68 A CA -1.674 50.385 52.037 0.037 0.000 0.841 68 A CB 1.209 20.265 19.000 0.093 0.000 1.136 68 A HN -0.052 8.149 8.150 0.085 0.000 0.489 69 T N 3.437 117.987 114.554 -0.007 0.000 2.737 69 T HA 0.084 4.436 4.350 0.004 0.000 0.296 69 T C -0.610 174.094 174.700 0.007 0.000 0.922 69 T CA -0.505 61.594 62.100 -0.001 0.000 1.079 69 T CB 0.472 69.335 68.868 -0.009 0.000 0.892 69 T HN 0.492 8.714 8.240 -0.029 0.000 0.514 70 V N 7.345 127.266 119.914 0.011 0.000 2.649 70 V HA -0.004 4.132 4.120 0.026 0.000 0.292 70 V C -0.773 175.347 176.094 0.044 0.000 1.055 70 V CA -0.174 62.140 62.300 0.023 0.000 1.023 70 V CB 1.367 33.195 31.823 0.008 0.000 0.992 70 V HN 0.426 8.620 8.190 0.007 0.000 0.480 71 I N 7.762 128.382 120.570 0.082 0.000 2.542 71 I HA 0.281 4.492 4.170 0.068 0.000 0.278 71 I C -0.738 175.481 176.117 0.170 0.000 1.069 71 I CA -0.297 61.064 61.300 0.103 0.000 1.100 71 I CB 1.111 39.167 38.000 0.092 0.000 1.204 71 I HN 0.775 8.947 8.210 0.100 0.098 0.470 72 E N 7.798 128.074 120.200 0.127 0.000 2.594 72 E HA -0.120 4.338 4.350 0.179 0.000 0.300 72 E C -0.980 175.709 176.600 0.147 0.000 1.568 72 E CA -0.241 56.244 56.400 0.142 0.000 1.811 72 E CB -1.574 28.180 29.700 0.089 0.000 1.458 72 E HN 0.418 8.830 8.360 0.087 0.000 0.470 73 N N 0.182 118.996 118.700 0.189 0.000 3.185 73 N HA 0.043 4.844 4.740 0.102 0.000 0.238 73 N C -2.822 172.651 175.510 -0.062 0.000 1.451 73 N CA -0.053 53.047 53.050 0.084 0.000 0.888 73 N CB 2.112 40.616 38.487 0.028 0.000 1.413 73 N HN -0.325 8.135 8.380 0.279 0.088 0.511 74 I N -0.135 120.330 120.570 -0.175 0.000 2.702 74 I HA 0.241 4.198 4.170 -0.356 0.000 0.287 74 I C -1.966 174.039 176.117 -0.186 0.000 1.342 74 I CA 0.184 61.269 61.300 -0.358 0.000 1.063 74 I CB 2.162 39.684 38.000 -0.797 0.000 1.331 74 I HN -0.058 8.101 8.210 -0.085 0.000 0.427 75 E N 6.073 126.184 120.200 -0.149 0.000 2.401 75 E HA 0.774 5.072 4.350 -0.087 0.000 0.280 75 E C -1.869 174.681 176.600 -0.084 0.000 1.039 75 E CA -0.831 55.514 56.400 -0.093 0.000 0.814 75 E CB 2.681 32.344 29.700 -0.061 0.000 1.275 75 E HN 0.698 8.959 8.360 -0.164 0.000 0.448 76 G N 1.576 110.339 108.800 -0.062 0.000 2.341 76 G HA2 0.218 4.152 3.960 -0.043 0.000 0.293 76 G HA3 0.218 4.144 3.960 -0.058 0.000 0.293 76 G C -2.073 172.803 174.900 -0.039 0.000 1.298 76 G CA -0.438 44.632 45.100 -0.051 0.000 0.868 76 G HN 0.415 8.673 8.290 -0.054 0.000 0.540 77 R N 0.000 120.481 120.500 -0.032 0.000 0.000 77 R HA 0.000 4.325 4.340 -0.025 0.000 0.000 77 R CA 0.000 56.085 56.100 -0.025 0.000 0.000 77 R CB 0.000 30.288 30.300 -0.020 0.000 0.000 77 R HN 0.000 8.251 8.270 -0.032 0.000 0.000