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 1tvt_1_A DATA FIRST_RESID 1 DATA SEQUENCE LEDRRIPGTA EENLQKSSGG VPGQNTGGQE ARPNYHCQLC FLRSLGIDYL DATA SEQUENCE DASLRKKNKQ RLKAIQQGRQ PQYLL 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 L HA 0.000 4.343 4.340 0.005 0.000 0.000 1 L C 0.000 176.871 176.870 0.002 0.000 0.000 1 L CA 0.000 54.842 54.840 0.003 0.000 0.000 1 L CB 0.000 42.062 42.059 0.005 0.000 0.000 2 E N 1.261 121.462 120.200 0.001 0.000 2.458 2 E HA 0.262 4.610 4.350 -0.003 0.000 0.250 2 E C -1.904 174.696 176.600 -0.000 0.000 0.883 2 E CA -1.234 55.165 56.400 -0.002 0.000 0.868 2 E CB 1.617 31.313 29.700 -0.007 0.000 1.593 2 E HN -0.075 8.287 8.360 0.003 0.000 0.410 3 D N -1.487 118.908 120.400 -0.007 0.000 2.425 3 D HA -0.091 4.553 4.640 0.006 0.000 0.274 3 D C 1.392 177.691 176.300 -0.003 0.000 1.242 3 D CA 0.445 54.441 54.000 -0.006 0.000 1.060 3 D CB 1.158 41.942 40.800 -0.027 0.000 1.112 3 D HN 0.074 8.435 8.370 -0.014 0.000 0.561 4 R N -5.559 114.941 120.500 -0.001 0.000 1.680 4 R HA -0.455 3.889 4.340 0.006 0.000 0.092 4 R C -0.187 176.124 176.300 0.019 0.000 0.930 4 R CA 3.110 59.213 56.100 0.004 0.000 1.943 4 R CB -1.350 28.946 30.300 -0.008 0.000 0.490 4 R HN 0.636 8.905 8.270 -0.001 0.000 0.707 5 R N -0.862 119.648 120.500 0.017 0.000 2.776 5 R HA 0.389 4.813 4.340 0.026 -0.068 0.391 5 R C 0.724 177.038 176.300 0.023 0.000 1.116 5 R CA -0.944 55.169 56.100 0.021 0.000 1.056 5 R CB -0.187 30.122 30.300 0.014 0.000 1.369 5 R HN 0.009 8.201 8.270 0.011 0.084 0.590 6 I N 1.151 121.739 120.570 0.029 0.000 2.277 6 I HA 0.054 4.238 4.170 0.023 0.000 0.243 6 I C -0.553 175.585 176.117 0.034 0.000 1.094 6 I CA 1.960 63.278 61.300 0.030 0.000 1.393 6 I CB -1.898 36.123 38.000 0.035 0.000 1.078 6 I HN 0.362 8.592 8.210 0.034 0.000 0.417 7 P HA 0.195 4.639 4.420 0.039 0.000 0.249 7 P C -0.595 176.727 177.300 0.037 0.000 1.583 7 P CA -0.661 62.465 63.100 0.044 0.000 0.988 7 P CB -0.797 30.939 31.700 0.060 0.000 1.530 8 G N 0.381 109.199 108.800 0.031 0.000 2.203 8 G HA2 -0.365 3.608 3.960 0.022 0.000 0.263 8 G HA3 -0.365 3.609 3.960 0.024 0.000 0.263 8 G C 0.469 175.386 174.900 0.028 0.000 1.012 8 G CA 1.508 46.623 45.100 0.025 0.000 0.749 8 G HN -0.221 7.986 8.290 0.029 0.100 0.512 9 T N -2.515 112.060 114.554 0.034 0.000 3.035 9 T HA -0.215 4.156 4.350 0.035 0.000 0.259 9 T C 0.093 174.811 174.700 0.030 0.000 1.078 9 T CA 0.150 62.272 62.100 0.037 0.000 1.132 9 T CB 0.498 69.397 68.868 0.052 0.000 0.900 9 T HN -0.407 7.818 8.240 0.038 0.037 0.480 10 A N -0.570 122.265 122.820 0.025 0.000 2.360 10 A HA -0.353 3.976 4.320 0.016 0.000 0.289 10 A C -0.970 176.625 177.584 0.018 0.000 1.437 10 A CA 0.964 53.012 52.037 0.018 0.000 0.734 10 A CB -2.133 16.876 19.000 0.015 0.000 1.145 10 A HN -0.151 8.015 8.150 0.027 0.000 0.374 11 E N -2.645 117.566 120.200 0.019 0.000 2.360 11 E HA -0.435 3.925 4.350 0.016 0.000 0.238 11 E C -0.757 175.857 176.600 0.025 0.000 1.186 11 E CA 1.505 57.915 56.400 0.017 0.000 0.719 11 E CB -1.309 28.396 29.700 0.009 0.000 1.236 11 E HN -0.107 8.140 8.360 0.020 0.125 0.386 12 E N -4.762 115.459 120.200 0.036 0.000 2.228 12 E HA -0.400 3.978 4.350 0.046 0.000 0.213 12 E C -0.285 176.333 176.600 0.029 0.000 1.282 12 E CA 0.911 57.336 56.400 0.041 0.000 0.707 12 E CB -1.908 27.823 29.700 0.051 0.000 1.150 12 E HN 0.072 8.448 8.360 0.040 0.007 0.362 13 N N -3.084 115.630 118.700 0.024 0.000 2.272 13 N HA -0.322 4.427 4.740 0.016 0.000 0.185 13 N C 0.590 176.111 175.510 0.018 0.000 1.014 13 N CA 2.560 55.620 53.050 0.018 0.000 0.870 13 N CB 0.549 39.046 38.487 0.016 0.000 0.975 13 N HN 0.091 8.487 8.380 0.025 0.000 0.433 14 L N -7.140 114.096 121.223 0.022 0.000 2.598 14 L HA 0.267 4.618 4.340 0.018 0.000 0.205 14 L C -0.949 175.936 176.870 0.025 0.000 1.054 14 L CA 0.654 55.506 54.840 0.020 0.000 0.934 14 L CB 1.258 43.328 42.059 0.018 0.000 1.704 14 L HN -0.229 7.979 8.230 0.025 0.037 0.491 15 Q N -5.056 114.763 119.800 0.031 0.000 2.939 15 Q HA 0.072 4.608 4.340 0.045 -0.169 0.274 15 Q C -1.022 175.004 176.000 0.044 0.000 0.941 15 Q CA -0.542 55.284 55.803 0.038 0.000 0.824 15 Q CB 1.131 29.888 28.738 0.031 0.000 1.779 15 Q HN -0.706 7.582 8.270 0.031 0.000 0.470 16 K N 0.353 120.786 120.400 0.056 0.000 1.980 16 K HA -0.034 4.321 4.320 0.059 0.000 0.208 16 K C 0.438 177.066 176.600 0.046 0.000 1.043 16 K CA 1.739 58.063 56.287 0.061 0.000 0.938 16 K CB 0.557 33.110 32.500 0.088 0.000 0.724 16 K HN 0.242 8.632 8.250 0.062 -0.103 0.438 17 S N -4.199 111.526 115.700 0.041 0.000 2.543 17 S HA 0.193 4.678 4.470 0.026 0.000 0.271 17 S C -1.285 173.328 174.600 0.022 0.000 1.148 17 S CA -0.540 57.677 58.200 0.029 0.000 0.914 17 S CB 2.594 65.811 63.200 0.028 0.000 1.096 17 S HN -0.510 7.827 8.310 0.045 0.000 0.471 18 S N 2.130 117.840 115.700 0.016 0.000 4.696 18 S HA 0.025 4.500 4.470 0.009 0.000 0.185 18 S C -0.151 174.455 174.600 0.009 0.000 1.139 18 S CA 0.245 58.452 58.200 0.012 0.000 1.227 18 S CB 0.693 63.900 63.200 0.013 0.000 1.682 18 S HN -0.080 8.240 8.310 0.017 0.000 0.551 19 G N 2.388 111.194 108.800 0.010 0.000 2.346 19 G HA2 -0.032 3.932 3.960 0.006 0.000 0.275 19 G HA3 -0.032 3.933 3.960 0.008 0.000 0.275 19 G C 0.415 175.319 174.900 0.007 0.000 1.190 19 G CA 0.962 46.066 45.100 0.008 0.000 1.015 19 G HN 0.028 8.325 8.290 0.011 0.000 0.441 20 G N 2.678 111.481 108.800 0.006 0.000 2.420 20 G HA2 -0.188 3.775 3.960 0.004 0.000 0.221 20 G HA3 -0.188 3.776 3.960 0.006 0.000 0.221 20 G C -1.298 173.605 174.900 0.005 0.000 1.117 20 G CA -0.277 44.826 45.100 0.005 0.000 0.657 20 G HN -0.045 8.248 8.290 0.005 0.000 0.512 21 V N 1.230 121.148 119.914 0.006 0.000 2.766 21 V HA 0.415 4.536 4.120 0.003 0.000 0.286 21 V C -2.832 173.266 176.094 0.007 0.000 1.237 21 V CA -2.421 59.882 62.300 0.005 0.000 0.934 21 V CB 1.800 33.626 31.823 0.006 0.000 1.068 21 V HN -0.591 7.516 8.190 0.007 0.087 0.451 22 P HA 0.340 4.947 4.420 0.009 -0.182 0.208 22 P C -1.036 176.263 177.300 -0.001 0.000 1.131 22 P CA -0.327 62.775 63.100 0.003 0.000 0.906 22 P CB 1.197 32.896 31.700 -0.000 0.000 0.764 23 G N -2.236 106.559 108.800 -0.009 0.000 2.828 23 G HA2 -0.344 3.605 3.960 -0.019 0.000 0.262 23 G HA3 -0.344 3.609 3.960 -0.012 0.000 0.262 23 G C 1.030 175.908 174.900 -0.036 0.000 1.033 23 G CA -0.385 44.704 45.100 -0.018 0.000 1.248 23 G HN -0.402 7.883 8.290 -0.009 0.000 0.551 24 Q N 3.958 123.732 119.800 -0.043 0.000 2.133 24 Q HA -0.458 4.011 4.340 -0.066 -0.168 0.208 24 Q C 1.624 177.554 176.000 -0.116 0.000 0.991 24 Q CA 4.061 59.823 55.803 -0.068 0.000 0.867 24 Q CB -0.085 28.619 28.738 -0.057 0.000 0.911 24 Q HN 0.658 8.908 8.270 -0.034 0.000 0.417 25 N N -3.625 115.015 118.700 -0.099 0.000 2.069 25 N HA -0.290 4.413 4.740 -0.161 -0.060 0.191 25 N C 1.448 176.864 175.510 -0.158 0.000 1.031 25 N CA 3.112 56.087 53.050 -0.126 0.000 0.852 25 N CB -1.541 36.905 38.487 -0.070 0.000 1.018 25 N HN 0.282 8.609 8.380 -0.069 0.011 0.423 26 T N -4.774 109.733 114.554 -0.078 0.000 3.035 26 T HA -0.165 4.214 4.350 0.047 0.000 0.268 26 T C 0.082 174.774 174.700 -0.013 0.000 1.109 26 T CA 1.482 63.578 62.100 -0.006 0.000 1.119 26 T CB -0.086 68.796 68.868 0.023 0.000 0.900 26 T HN -0.641 7.485 8.240 -0.057 0.080 0.503 27 G N -0.900 107.833 108.800 -0.112 0.000 2.604 27 G HA2 -0.205 3.626 3.960 -0.196 0.000 0.225 27 G HA3 -0.205 3.769 3.960 0.023 0.000 0.225 27 G C -0.389 174.497 174.900 -0.023 0.000 1.059 27 G CA -0.459 44.590 45.100 -0.085 0.000 1.203 27 G HN -0.693 7.350 8.290 -0.126 0.171 0.630 28 G N 1.293 110.066 108.800 -0.045 0.000 2.724 28 G HA2 0.018 3.976 3.960 -0.003 0.000 0.217 28 G HA3 0.018 4.198 3.960 -0.024 -0.235 0.217 28 G C -0.775 174.119 174.900 -0.011 0.000 1.251 28 G CA 0.617 45.706 45.100 -0.019 0.000 0.867 28 G HN 0.117 8.575 8.290 -0.080 -0.216 0.590 29 Q N -1.196 118.592 119.800 -0.020 0.000 2.388 29 Q HA 0.143 4.483 4.340 -0.000 0.000 0.204 29 Q C 1.607 177.602 176.000 -0.008 0.000 0.946 29 Q CA 1.491 57.288 55.803 -0.009 0.000 0.880 29 Q CB -0.149 28.583 28.738 -0.010 0.000 0.997 29 Q HN -0.125 8.207 8.270 -0.033 -0.082 0.552 30 E N -1.433 118.751 120.200 -0.026 0.000 2.153 30 E HA -0.160 4.188 4.350 -0.002 0.000 0.194 30 E C 0.674 177.265 176.600 -0.015 0.000 0.988 30 E CA 1.599 57.984 56.400 -0.024 0.000 0.811 30 E CB -0.061 29.609 29.700 -0.051 0.000 0.746 30 E HN 0.026 8.363 8.360 -0.039 0.000 0.466 31 A N -1.654 121.138 122.820 -0.046 0.000 2.617 31 A HA -0.442 3.772 4.320 -0.003 0.104 0.236 31 A C -0.853 176.691 177.584 -0.067 0.000 0.551 31 A CA 2.085 54.123 52.037 0.002 0.000 1.144 31 A CB -1.430 17.631 19.000 0.102 0.000 1.384 31 A HN 0.533 8.623 8.150 -0.069 0.019 0.694 32 R N -0.570 119.903 120.500 -0.045 0.000 2.471 32 R HA 0.227 4.733 4.340 0.277 0.000 0.292 32 R C -2.177 173.921 176.300 -0.336 0.000 1.192 32 R CA -2.156 53.966 56.100 0.037 0.000 1.257 32 R CB -0.081 30.488 30.300 0.448 0.000 1.130 32 R HN -0.377 7.791 8.270 0.007 0.106 0.558 33 P HA 0.399 4.727 4.420 -0.153 0.000 0.461 33 P C -0.916 176.290 177.300 -0.157 0.000 0.641 33 P CA 0.238 63.071 63.100 -0.446 0.000 2.157 33 P CB 2.112 33.595 31.700 -0.361 0.000 1.068 34 N N -1.994 116.620 118.700 -0.144 0.000 2.181 34 N HA 0.188 5.069 4.740 0.152 -0.050 0.207 34 N C 2.380 177.973 175.510 0.137 0.000 1.182 34 N CA 0.146 53.247 53.050 0.085 0.000 0.893 34 N CB 1.264 39.748 38.487 -0.006 0.000 1.032 34 N HN -0.549 7.652 8.380 -0.298 0.000 0.513 35 Y N 1.602 121.690 120.300 -0.354 0.000 2.185 35 Y HA -0.477 3.917 4.550 -0.260 0.000 0.268 35 Y C 0.042 175.655 175.900 -0.478 0.000 1.281 35 Y CA 2.496 60.322 58.100 -0.457 0.000 1.101 35 Y CB -1.853 36.223 38.460 -0.641 0.000 0.914 35 Y HN 0.204 8.454 8.280 -0.049 0.000 0.517 36 H N -7.754 111.223 119.070 -0.155 0.000 3.038 36 H HA 0.145 4.573 4.556 -0.214 0.000 0.238 36 H C -1.257 173.782 175.328 -0.481 0.000 1.246 36 H CA -2.043 53.787 56.048 -0.362 0.000 0.966 36 H CB -0.082 29.386 29.762 -0.490 0.000 2.394 36 H HN -0.677 6.867 8.280 -1.191 0.022 0.633 37 C N -1.158 118.098 119.300 -0.073 0.000 3.744 37 C HA -0.504 4.203 4.460 0.100 -0.187 0.288 37 C C 0.001 174.913 174.990 -0.130 0.000 1.423 37 C CA 0.709 59.718 59.018 -0.015 0.000 2.060 37 C CB -2.240 25.468 27.740 -0.053 0.000 1.337 37 C HN 0.434 8.488 8.230 -0.043 0.151 0.640 38 Q N -2.567 117.139 119.800 -0.157 0.000 2.408 38 Q HA -0.484 2.992 4.340 -1.440 0.000 0.290 38 Q C -1.801 173.410 176.000 -1.315 0.000 1.221 38 Q CA 1.602 56.977 55.803 -0.714 0.000 0.895 38 Q CB -1.014 27.799 28.738 0.125 0.000 1.241 38 Q HN 0.166 8.473 8.270 0.094 0.020 0.494 39 L N -6.992 113.308 121.223 -1.538 0.000 1.906 39 L HA 0.270 4.633 4.340 -0.484 -0.313 0.169 39 L C 1.286 177.761 176.870 -0.658 0.000 1.261 39 L CA 1.335 55.703 54.840 -0.787 0.000 1.110 39 L CB 1.129 42.991 42.059 -0.328 0.000 2.318 39 L HN 0.150 7.418 8.230 -1.385 0.131 0.489 40 C N -1.310 117.674 119.300 -0.526 0.000 2.396 40 C HA -0.382 3.968 4.460 -0.184 0.000 0.277 40 C C 0.805 175.606 174.990 -0.315 0.000 1.231 40 C CA 4.000 62.847 59.018 -0.285 0.000 1.775 40 C CB -1.250 26.402 27.740 -0.146 0.000 2.036 40 C HN 0.097 8.040 8.230 -0.478 0.000 0.484 41 F N -3.573 115.979 119.950 -0.664 0.000 1.377 41 F HA -0.583 2.543 4.527 -2.335 0.000 0.066 41 F C 1.624 177.225 175.800 -0.332 0.000 0.131 41 F CA 2.916 60.305 58.000 -1.018 0.000 0.283 41 F CB -1.531 37.017 39.000 -0.754 0.000 0.714 41 F HN -0.866 6.464 8.300 -1.587 0.017 0.665 42 L N -5.370 115.868 121.223 0.025 0.000 3.363 42 L HA -0.464 4.029 4.340 0.033 -0.134 0.346 42 L C -0.094 176.827 176.870 0.084 0.000 3.762 42 L CA 2.887 57.752 54.840 0.041 0.000 1.796 42 L CB -0.569 41.502 42.059 0.020 0.000 3.000 42 L HN 0.110 8.483 8.230 0.042 -0.118 0.779 43 R N -0.832 119.743 120.500 0.126 0.000 2.755 43 R HA 0.156 4.559 4.340 0.106 0.000 0.268 43 R C -0.976 175.462 176.300 0.230 0.000 1.295 43 R CA -0.147 56.035 56.100 0.138 0.000 1.379 43 R CB -0.566 29.785 30.300 0.085 0.000 1.170 43 R HN 0.123 8.384 8.270 0.118 0.079 0.584 44 S N 1.330 117.172 115.700 0.237 0.000 7.218 44 S HA -0.181 4.423 4.470 0.224 0.000 0.065 44 S C -2.320 172.470 174.600 0.317 0.000 1.539 44 S CA 0.512 58.890 58.200 0.296 0.000 1.093 44 S CB 0.290 63.707 63.200 0.362 0.000 0.789 44 S HN -0.181 8.238 8.310 0.181 0.000 0.523 45 L N 0.125 121.626 121.223 0.463 0.000 2.648 45 L HA -0.128 4.462 4.340 0.418 0.000 0.643 45 L C -0.146 176.879 176.870 0.260 0.000 1.007 45 L CA 0.392 55.427 54.840 0.324 0.000 1.346 45 L CB -0.655 41.486 42.059 0.136 0.000 1.929 45 L HN 0.163 8.828 8.230 0.726 0.000 0.915 46 G N -0.269 108.720 108.800 0.315 0.000 3.327 46 G HA2 -0.061 3.996 3.960 0.162 0.000 0.240 46 G HA3 -0.061 4.030 3.960 0.219 0.000 0.240 46 G C -1.103 173.835 174.900 0.064 0.000 1.222 46 G CA -0.203 45.009 45.100 0.187 0.000 0.871 46 G HN 0.543 9.124 8.290 0.485 0.000 0.525 47 I N -6.928 113.646 120.570 0.007 0.000 2.147 47 I HA 0.066 4.215 4.170 -0.035 0.000 0.313 47 I C -2.225 173.822 176.117 -0.117 0.000 2.613 47 I CA -2.165 59.089 61.300 -0.077 0.000 0.990 47 I CB 1.106 39.003 38.000 -0.172 0.000 1.929 47 I HN -1.007 7.118 8.210 0.043 0.112 0.674 48 D N 1.890 122.203 120.400 -0.145 0.000 2.470 48 D HA 0.063 4.634 4.640 -0.115 0.000 0.226 48 D C -0.348 175.784 176.300 -0.280 0.000 1.196 48 D CA -0.495 53.410 54.000 -0.159 0.000 0.979 48 D CB -0.534 40.188 40.800 -0.130 0.000 1.059 48 D HN 0.165 8.330 8.370 -0.129 0.128 0.515 49 Y N 6.262 126.319 120.300 -0.405 0.000 2.145 49 Y HA -0.453 3.757 4.550 -0.566 0.000 0.286 49 Y C 1.337 176.893 175.900 -0.573 0.000 1.145 49 Y CA 4.049 61.732 58.100 -0.695 0.000 1.148 49 Y CB 0.590 38.108 38.460 -1.570 0.000 0.981 49 Y HN -0.168 8.107 8.280 -0.195 -0.112 0.507 50 L N -5.097 116.007 121.223 -0.198 0.000 3.470 50 L HA -0.539 3.754 4.340 -0.079 0.000 0.128 50 L C -2.031 174.832 176.870 -0.012 0.000 4.405 50 L CA 1.552 56.330 54.840 -0.103 0.000 0.603 50 L CB 0.049 42.031 42.059 -0.128 0.000 3.528 50 L HN -0.231 7.882 8.230 -0.195 0.000 0.821 51 D N -3.875 116.558 120.400 0.055 0.000 3.473 51 D HA -0.066 4.833 4.640 0.432 0.000 0.121 51 D C -1.461 174.965 176.300 0.209 0.000 0.800 51 D CA 0.529 54.690 54.000 0.268 0.000 2.009 51 D CB 0.218 41.189 40.800 0.284 0.000 0.933 51 D HN -0.017 8.317 8.370 0.044 0.062 0.900 52 A N 5.574 128.566 122.820 0.287 0.000 3.117 52 A HA 0.035 4.413 4.320 0.097 0.000 0.255 52 A C -1.499 176.191 177.584 0.177 0.000 1.583 52 A CA 0.124 52.265 52.037 0.174 0.000 1.234 52 A CB -1.603 17.486 19.000 0.148 0.000 1.076 52 A HN 0.384 8.833 8.150 0.498 0.000 0.653 53 S N -0.360 115.428 115.700 0.146 0.000 4.428 53 S HA 0.095 4.622 4.470 0.096 0.000 0.199 53 S C 0.454 175.092 174.600 0.062 0.000 1.156 53 S CA 1.698 59.959 58.200 0.103 0.000 1.134 53 S CB 0.928 64.192 63.200 0.108 0.000 1.531 53 S HN -0.277 8.134 8.310 0.141 -0.016 0.551 54 L N -0.894 120.361 121.223 0.053 0.000 2.316 54 L HA 0.043 4.396 4.340 0.021 0.000 0.207 54 L C -0.508 176.382 176.870 0.033 0.000 1.070 54 L CA 0.904 55.760 54.840 0.027 0.000 0.820 54 L CB 0.934 42.995 42.059 0.003 0.000 0.992 54 L HN 0.088 8.729 8.230 0.072 -0.368 0.466 55 R N -8.112 112.419 120.500 0.052 0.000 4.021 55 R HA -0.403 4.047 4.340 0.052 -0.079 0.392 55 R C 0.006 176.318 176.300 0.019 0.000 1.156 55 R CA 1.781 57.905 56.100 0.039 0.000 1.328 55 R CB -2.498 27.818 30.300 0.026 0.000 1.863 55 R HN -0.668 8.010 8.270 0.079 -0.361 0.569 56 K N -5.806 114.602 120.400 0.014 0.000 8.623 56 K HA -0.409 3.912 4.320 0.001 0.000 0.494 56 K C -0.493 176.108 176.600 0.002 0.000 0.366 56 K CA 2.455 58.745 56.287 0.004 0.000 1.954 56 K CB -0.920 31.581 32.500 0.002 0.000 0.699 56 K HN 0.364 8.505 8.250 0.015 0.118 0.968 57 K N -2.909 117.492 120.400 0.002 0.000 3.310 57 K HA 0.109 4.430 4.320 0.002 0.000 0.179 57 K C -2.250 174.348 176.600 -0.003 0.000 1.298 57 K CA 0.396 56.683 56.287 -0.000 0.000 0.711 57 K CB -0.154 32.344 32.500 -0.002 0.000 1.083 57 K HN 0.114 8.284 8.250 0.002 0.081 0.493 58 N N 0.623 119.322 118.700 -0.002 0.000 3.013 58 N HA 0.068 4.802 4.740 -0.010 0.000 0.250 58 N C -0.779 174.728 175.510 -0.005 0.000 0.997 58 N CA 0.998 54.043 53.050 -0.009 0.000 1.052 58 N CB 2.550 41.025 38.487 -0.019 0.000 1.663 58 N HN 0.073 8.455 8.380 0.002 0.000 0.641 59 K N 1.930 122.331 120.400 0.001 0.000 2.079 59 K HA -0.172 4.229 4.320 0.004 -0.078 0.255 59 K C -1.294 175.312 176.600 0.011 0.000 1.114 59 K CA 1.869 58.161 56.287 0.008 0.000 1.056 59 K CB -1.830 30.680 32.500 0.018 0.000 1.176 59 K HN 0.160 8.411 8.250 0.003 0.000 0.353 60 Q N 0.362 120.166 119.800 0.008 0.000 7.202 60 Q HA -0.188 4.158 4.340 0.010 0.000 0.338 60 Q C 0.545 176.549 176.000 0.005 0.000 0.933 60 Q CA 2.319 58.127 55.803 0.008 0.000 0.563 60 Q CB 0.679 29.422 28.738 0.008 0.000 0.472 60 Q HN 0.471 8.730 8.270 0.005 0.015 0.823 61 R N 1.016 121.517 120.500 0.003 0.000 2.088 61 R HA -0.169 4.171 4.340 0.001 0.000 0.232 61 R C 0.691 176.992 176.300 0.002 0.000 1.136 61 R CA 2.530 58.630 56.100 0.001 0.000 0.926 61 R CB 0.116 30.415 30.300 -0.002 0.000 0.837 61 R HN -0.520 7.751 8.270 0.002 0.000 0.429 62 L N -2.132 119.092 121.223 0.002 0.000 2.371 62 L HA 0.122 4.464 4.340 0.003 0.000 0.272 62 L C -0.484 176.391 176.870 0.007 0.000 1.124 62 L CA -0.350 54.492 54.840 0.004 0.000 0.816 62 L CB 1.085 43.146 42.059 0.004 0.000 1.129 62 L HN -0.190 8.040 8.230 0.000 0.000 0.448 63 K N 7.339 127.744 120.400 0.008 0.000 2.449 63 K HA -0.040 4.539 4.320 0.010 -0.253 0.237 63 K C -0.816 175.791 176.600 0.013 0.000 1.265 63 K CA 0.799 57.092 56.287 0.010 0.000 1.193 63 K CB -2.000 30.505 32.500 0.008 0.000 1.515 63 K HN 0.609 8.863 8.250 0.007 0.000 0.259 64 A N 1.412 124.242 122.820 0.016 0.000 3.137 64 A HA -0.088 4.246 4.320 0.023 0.000 0.192 64 A C 0.874 178.475 177.584 0.029 0.000 1.546 64 A CA 0.547 52.597 52.037 0.022 0.000 1.366 64 A CB -0.054 18.960 19.000 0.022 0.000 1.113 64 A HN 0.347 8.434 8.150 0.015 0.072 0.391 65 I N 1.359 121.942 120.570 0.022 0.000 2.335 65 I HA -0.459 3.726 4.170 0.026 0.000 0.251 65 I C 0.791 176.919 176.117 0.017 0.000 1.129 65 I CA 2.483 63.792 61.300 0.016 0.000 1.402 65 I CB 0.161 38.160 38.000 -0.001 0.000 1.069 65 I HN -0.054 8.165 8.210 0.016 0.000 0.424 66 Q N -3.294 116.517 119.800 0.017 0.000 2.197 66 Q HA -0.376 3.885 4.340 0.018 0.089 0.207 66 Q C 1.226 177.243 176.000 0.029 0.000 0.984 66 Q CA 2.349 58.164 55.803 0.020 0.000 0.869 66 Q CB -0.318 28.430 28.738 0.017 0.000 0.906 66 Q HN -0.501 7.761 8.270 0.015 0.018 0.426 67 Q N 0.062 119.882 119.800 0.034 0.000 2.178 67 Q HA -0.030 4.336 4.340 0.043 0.000 0.197 67 Q C 1.158 177.195 176.000 0.063 0.000 0.998 67 Q CA 0.509 56.338 55.803 0.043 0.000 0.845 67 Q CB 1.367 30.127 28.738 0.036 0.000 0.943 67 Q HN -0.532 7.632 8.270 0.032 0.125 0.514 68 G N -0.613 108.232 108.800 0.075 0.000 2.320 68 G HA2 -0.488 3.550 3.960 0.130 0.000 0.291 68 G HA3 -0.488 3.564 3.960 0.154 0.000 0.291 68 G C -0.060 174.944 174.900 0.174 0.000 0.994 68 G CA 1.300 46.482 45.100 0.136 0.000 0.760 68 G HN -0.207 8.119 8.290 0.060 0.000 0.514 69 R N -5.303 115.264 120.500 0.112 0.000 3.176 69 R HA -0.633 3.829 4.340 0.084 -0.071 0.242 69 R C 1.291 177.685 176.300 0.156 0.000 0.813 69 R CA 2.718 58.883 56.100 0.109 0.000 1.271 69 R CB -2.283 28.060 30.300 0.071 0.000 0.686 69 R HN -0.081 8.407 8.270 0.083 -0.168 0.571 70 Q N -0.982 118.978 119.800 0.267 0.000 2.500 70 Q HA 0.274 4.706 4.340 0.154 0.000 0.173 70 Q C -1.015 175.010 176.000 0.043 0.000 1.079 70 Q CA -0.461 55.486 55.803 0.240 0.000 0.960 70 Q CB -0.254 28.699 28.738 0.358 0.000 2.832 70 Q HN -0.173 8.290 8.270 0.335 0.009 0.476 71 P HA 0.295 4.520 4.420 -0.324 0.000 0.229 71 P C 0.239 176.809 177.300 -1.216 0.000 1.166 71 P CA 0.854 63.614 63.100 -0.567 0.000 0.761 71 P CB 1.245 32.758 31.700 -0.313 0.000 1.485 72 Q N -3.317 115.922 119.800 -0.935 0.000 2.408 72 Q HA -0.033 3.862 4.340 -0.742 0.000 0.205 72 Q C 0.440 176.018 176.000 -0.703 0.000 0.919 72 Q CA 0.563 55.905 55.803 -0.768 0.000 0.932 72 Q CB 1.558 30.086 28.738 -0.349 0.000 1.058 72 Q HN -0.231 7.638 8.270 -0.668 0.000 0.517 73 Y N -4.692 115.470 120.300 -0.229 0.000 2.893 73 Y HA -0.511 3.854 4.550 -0.308 0.000 0.458 73 Y C 0.221 176.027 175.900 -0.156 0.000 1.197 73 Y CA 0.626 58.594 58.100 -0.220 0.000 2.417 73 Y CB -2.012 36.357 38.460 -0.152 0.000 1.230 73 Y HN -0.754 6.955 8.280 -0.884 0.040 0.639 74 L N 0.241 121.522 121.223 0.096 0.000 2.805 74 L HA 0.119 4.458 4.340 -0.003 0.000 0.237 74 L C -1.159 175.735 176.870 0.039 0.000 1.252 74 L CA -0.132 54.725 54.840 0.028 0.000 1.064 74 L CB -0.920 41.147 42.059 0.014 0.000 1.361 74 L HN 0.055 8.368 8.230 0.137 0.000 0.474 75 L N 0.000 121.268 121.223 0.076 0.000 2.949 75 L HA 0.000 4.361 4.340 0.035 0.000 0.249 75 L CA 0.000 54.876 54.840 0.060 0.000 0.813 75 L CB 0.000 42.126 42.059 0.112 0.000 0.961 75 L HN 0.000 8.202 8.230 0.116 0.098 0.502