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 2ee1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKPE WMMIHRILNH SVDKKGHVHY LIKWRDLPYD QASWESEDVE DATA SEQUENCE IQDYDLFKQS YWNH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.109 45.100 0.016 0.000 0.502 2 S N 1.089 116.798 115.700 0.015 0.000 2.672 2 S HA 0.386 4.867 4.470 0.017 0.000 0.291 2 S C -0.906 173.701 174.600 0.011 0.000 1.145 2 S CA -0.057 58.152 58.200 0.015 0.000 1.013 2 S CB 0.617 63.826 63.200 0.015 0.000 1.017 2 S HN 0.035 8.353 8.310 0.013 0.000 0.487 3 S N 4.510 120.217 115.700 0.012 0.000 2.747 3 S HA 0.390 4.865 4.470 0.008 0.000 0.300 3 S C -1.301 173.305 174.600 0.009 0.000 1.121 3 S CA -0.448 57.758 58.200 0.010 0.000 0.995 3 S CB 1.021 64.227 63.200 0.011 0.000 1.113 3 S HN 0.353 8.671 8.310 0.014 0.000 0.547 4 G N 0.602 109.407 108.800 0.008 0.000 2.801 4 G HA2 -0.016 3.949 3.960 0.008 0.000 0.648 4 G HA3 -0.016 3.949 3.960 0.007 0.000 0.648 4 G C -1.117 173.786 174.900 0.004 0.000 1.415 4 G CA -0.731 44.373 45.100 0.007 0.000 0.887 4 G HN -0.120 8.174 8.290 0.008 0.000 0.627 5 S N 0.769 116.472 115.700 0.005 0.000 2.336 5 S HA 0.030 4.503 4.470 0.004 0.000 0.216 5 S C 0.515 175.116 174.600 0.002 0.000 1.032 5 S CA 0.587 58.789 58.200 0.004 0.000 0.973 5 S CB 0.180 63.383 63.200 0.005 0.000 0.888 5 S HN 0.012 8.326 8.310 0.006 0.000 0.455 6 S N 1.682 117.384 115.700 0.002 0.000 2.409 6 S HA 0.180 4.649 4.470 -0.002 0.000 0.308 6 S C -0.079 174.518 174.600 -0.005 0.000 1.080 6 S CA -0.348 57.852 58.200 -0.001 0.000 1.081 6 S CB 0.105 63.307 63.200 0.002 0.000 1.009 6 S HN -0.225 8.088 8.310 0.004 0.000 0.502 7 G N 4.445 113.235 108.800 -0.016 0.000 3.409 7 G HA2 0.133 4.148 3.960 -0.018 0.000 0.168 7 G HA3 0.133 4.079 3.960 -0.023 0.000 0.168 7 G C -1.543 173.325 174.900 -0.055 0.000 1.403 7 G CA 0.548 45.632 45.100 -0.026 0.000 1.195 7 G HN 0.214 8.494 8.290 -0.017 0.000 0.751 8 K N 0.733 121.087 120.400 -0.078 0.000 2.508 8 K HA 0.475 4.705 4.320 -0.150 0.000 0.260 8 K C -2.171 174.332 176.600 -0.162 0.000 0.949 8 K CA -1.994 54.206 56.287 -0.145 0.000 0.834 8 K CB 1.872 34.264 32.500 -0.179 0.000 1.365 8 K HN 0.091 8.304 8.250 -0.062 0.000 0.437 9 P HA 0.160 4.540 4.420 -0.066 0.000 0.296 9 P C -0.911 176.224 177.300 -0.275 0.000 1.295 9 P CA -0.333 62.628 63.100 -0.232 0.000 0.754 9 P CB 0.675 32.160 31.700 -0.359 0.000 1.311 10 E N -2.881 117.227 120.200 -0.153 0.000 2.290 10 E HA -0.046 4.238 4.350 -0.110 0.000 0.197 10 E C 0.400 176.953 176.600 -0.079 0.000 0.948 10 E CA 0.555 56.906 56.400 -0.081 0.000 0.895 10 E CB 0.338 30.055 29.700 0.029 0.000 0.865 10 E HN 0.054 8.418 8.360 0.007 0.000 0.486 11 W N -3.226 118.048 121.300 -0.044 0.000 2.392 11 W HA -0.158 4.487 4.660 -0.026 0.000 0.279 11 W C -0.888 175.603 176.519 -0.047 0.000 1.225 11 W CA -0.558 56.760 57.345 -0.044 0.000 1.233 11 W CB -0.584 28.840 29.460 -0.061 0.000 1.122 11 W HN -0.583 7.700 8.180 0.172 0.000 0.561 12 M N 0.816 119.888 119.600 -0.880 0.000 2.364 12 M HA -0.124 3.935 4.480 -0.701 0.000 0.342 12 M C -1.228 174.940 176.300 -0.220 0.000 1.601 12 M CA 0.657 55.492 55.300 -0.776 0.000 1.156 12 M CB -1.498 30.435 32.600 -1.112 0.000 1.912 12 M HN -0.634 6.836 8.290 -1.316 0.030 0.460 13 M N 1.680 121.292 119.600 0.019 0.000 2.761 13 M HA 0.347 4.795 4.480 -0.053 0.000 0.305 13 M C -1.526 174.798 176.300 0.040 0.000 1.235 13 M CA -0.680 54.634 55.300 0.022 0.000 0.850 13 M CB 3.614 36.234 32.600 0.034 0.000 1.744 13 M HN -0.256 8.097 8.290 0.105 0.000 0.480 14 I N -0.103 120.341 120.570 -0.211 0.000 2.460 14 I HA 0.160 4.139 4.170 -0.318 0.000 0.277 14 I C -0.755 175.221 176.117 -0.235 0.000 1.057 14 I CA -0.896 60.151 61.300 -0.422 0.000 1.179 14 I CB -0.388 37.070 38.000 -0.904 0.000 1.329 14 I HN 0.086 8.143 8.210 -0.255 0.000 0.478 15 H N 9.205 128.231 119.070 -0.073 0.000 2.255 15 H HA -0.329 4.299 4.556 0.120 0.000 0.290 15 H C -0.714 174.751 175.328 0.229 0.000 1.087 15 H CA 3.083 59.178 56.048 0.077 0.000 1.213 15 H CB 0.699 30.485 29.762 0.041 0.000 1.349 15 H HN 0.120 8.453 8.280 0.088 0.000 0.487 16 R N -8.046 112.662 120.500 0.347 0.000 2.858 16 R HA 0.081 4.780 4.340 0.598 0.000 0.252 16 R C -2.052 174.283 176.300 0.058 0.000 1.063 16 R CA -1.100 55.192 56.100 0.320 0.000 0.955 16 R CB 2.173 32.621 30.300 0.247 0.000 1.259 16 R HN -0.712 7.665 8.270 0.178 0.000 0.477 17 I N 1.728 122.300 120.570 0.003 0.000 2.691 17 I HA -0.263 3.758 4.170 -0.247 0.000 0.288 17 I C 0.709 176.561 176.117 -0.442 0.000 1.143 17 I CA 0.745 61.872 61.300 -0.288 0.000 1.364 17 I CB -1.270 36.448 38.000 -0.469 0.000 1.435 17 I HN 0.279 8.587 8.210 0.165 0.000 0.551 18 L N 7.812 128.842 121.223 -0.322 0.000 2.017 18 L HA -0.293 3.980 4.340 -0.112 0.000 0.208 18 L C 0.454 177.169 176.870 -0.257 0.000 1.073 18 L CA 2.196 56.912 54.840 -0.206 0.000 0.745 18 L CB 0.187 42.179 42.059 -0.112 0.000 0.894 18 L HN 0.323 8.363 8.230 -0.318 0.000 0.432 19 N N -6.982 111.517 118.700 -0.335 0.000 3.339 19 N HA 0.180 4.862 4.740 -0.097 0.000 0.275 19 N C -2.405 173.186 175.510 0.136 0.000 1.514 19 N CA -0.495 52.500 53.050 -0.092 0.000 0.879 19 N CB 2.435 40.980 38.487 0.096 0.000 1.557 19 N HN -0.820 7.307 8.380 -0.422 0.000 0.524 20 H N -1.905 117.357 119.070 0.318 0.000 2.895 20 H HA 0.789 5.801 4.556 0.538 -0.134 0.373 20 H C -2.075 173.403 175.328 0.250 0.000 1.174 20 H CA -1.594 54.659 56.048 0.343 0.000 1.144 20 H CB 2.910 32.732 29.762 0.101 0.000 1.793 20 H HN 0.327 8.746 8.280 0.231 0.000 0.551 21 S N 0.224 115.893 115.700 -0.051 0.000 2.533 21 S HA 0.140 4.424 4.470 -0.310 0.000 0.271 21 S C -2.565 171.871 174.600 -0.273 0.000 1.143 21 S CA -0.622 57.376 58.200 -0.337 0.000 0.891 21 S CB 1.852 64.609 63.200 -0.738 0.000 1.105 21 S HN 0.732 8.997 8.310 0.100 0.105 0.468 22 V N 6.510 126.304 119.914 -0.201 0.000 2.328 22 V HA 0.300 4.411 4.120 -0.260 -0.146 0.278 22 V C 0.052 175.986 176.094 -0.266 0.000 1.021 22 V CA -2.348 59.832 62.300 -0.199 0.000 0.838 22 V CB 0.393 32.187 31.823 -0.049 0.000 0.999 22 V HN 0.396 8.487 8.190 -0.165 0.000 0.447 23 D N 7.641 127.798 120.400 -0.406 0.000 2.364 23 D HA -0.169 4.295 4.640 -0.294 0.000 0.236 23 D C 1.178 177.381 176.300 -0.161 0.000 1.221 23 D CA -0.533 53.281 54.000 -0.309 0.000 0.891 23 D CB 0.743 41.333 40.800 -0.351 0.000 1.190 23 D HN -0.366 7.636 8.370 -0.613 0.000 0.449 24 K N -0.919 119.410 120.400 -0.119 0.000 2.211 24 K HA -0.303 3.978 4.320 -0.065 0.000 0.204 24 K C 0.716 177.291 176.600 -0.041 0.000 1.047 24 K CA 2.374 58.619 56.287 -0.070 0.000 0.935 24 K CB -0.104 32.361 32.500 -0.058 0.000 0.728 24 K HN 0.331 8.504 8.250 -0.130 0.000 0.452 25 K N -4.783 115.594 120.400 -0.039 0.000 2.097 25 K HA -0.103 4.224 4.320 0.012 0.000 0.205 25 K C 0.860 177.504 176.600 0.074 0.000 1.050 25 K CA 1.194 57.490 56.287 0.014 0.000 0.938 25 K CB 0.072 32.567 32.500 -0.008 0.000 0.718 25 K HN -0.274 7.897 8.250 -0.071 0.036 0.442 26 G N -2.949 105.884 108.800 0.055 0.000 2.617 26 G HA2 -0.175 3.787 3.960 0.005 0.000 0.197 26 G HA3 -0.175 3.825 3.960 0.067 0.000 0.197 26 G C -0.467 174.474 174.900 0.068 0.000 1.017 26 G CA -0.504 44.627 45.100 0.053 0.000 0.713 26 G HN -0.087 8.406 8.290 -0.007 -0.207 0.481 27 H N 2.464 121.513 119.070 -0.034 0.000 3.157 27 H HA -0.225 4.378 4.556 0.079 0.000 0.299 27 H C -0.232 175.066 175.328 -0.051 0.000 0.961 27 H CA 0.078 56.150 56.048 0.040 0.000 1.428 27 H CB 0.035 29.908 29.762 0.185 0.000 1.459 27 H HN -0.472 8.085 8.280 0.444 -0.011 0.566 28 V N 5.191 125.186 119.914 0.134 0.000 2.508 28 V HA -0.284 3.811 4.120 -0.041 0.000 0.281 28 V C -0.782 175.457 176.094 0.240 0.000 1.041 28 V CA 1.024 63.363 62.300 0.065 0.000 1.016 28 V CB -0.028 31.828 31.823 0.055 0.000 0.984 28 V HN -0.195 8.300 8.190 0.120 -0.233 0.478 29 H N 6.801 125.802 119.070 -0.115 0.000 2.529 29 H HA 0.380 5.025 4.556 0.149 0.000 0.348 29 H C -1.044 174.314 175.328 0.049 0.000 1.152 29 H CA -2.940 53.125 56.048 0.030 0.000 1.202 29 H CB 2.923 32.716 29.762 0.052 0.000 1.562 29 H HN 0.946 9.074 8.280 -0.071 0.109 0.515 30 Y N -0.137 120.538 120.300 0.626 0.000 2.326 30 Y HA 0.149 5.128 4.550 0.510 -0.123 0.331 30 Y C -0.587 175.344 175.900 0.052 0.000 0.962 30 Y CA -1.281 57.062 58.100 0.406 0.000 1.167 30 Y CB 1.690 40.285 38.460 0.227 0.000 1.148 30 Y HN 0.963 9.502 8.280 0.608 0.106 0.463 31 L N 5.391 126.327 121.223 -0.479 0.000 2.652 31 L HA 0.041 3.549 4.340 -1.386 0.000 0.284 31 L C -1.564 174.913 176.870 -0.654 0.000 1.204 31 L CA -0.504 53.587 54.840 -1.247 0.000 1.105 31 L CB -0.985 39.967 42.059 -1.845 0.000 1.393 31 L HN 0.727 8.676 8.230 -0.293 0.105 0.452 32 I N 5.284 125.515 120.570 -0.566 0.000 2.529 32 I HA -0.091 3.798 4.170 -0.469 0.000 0.284 32 I C -1.524 174.123 176.117 -0.783 0.000 1.082 32 I CA 0.274 61.185 61.300 -0.649 0.000 1.406 32 I CB 0.613 38.084 38.000 -0.883 0.000 1.405 32 I HN -0.278 7.630 8.210 -0.503 0.000 0.548 33 K N 6.780 126.837 120.400 -0.572 0.000 2.419 33 K HA 0.275 4.321 4.320 -0.457 0.000 0.244 33 K C -0.862 175.589 176.600 -0.247 0.000 1.045 33 K CA -2.031 54.021 56.287 -0.392 0.000 1.004 33 K CB 0.536 32.933 32.500 -0.173 0.000 1.376 33 K HN 0.156 8.140 8.250 -0.442 0.000 0.460 34 W N 7.158 128.426 121.300 -0.053 0.000 2.812 34 W HA -0.172 4.664 4.660 -0.056 -0.210 0.366 34 W C 1.356 177.912 176.519 0.061 0.000 1.373 34 W CA 0.047 57.381 57.345 -0.018 0.000 1.374 34 W CB -0.763 28.693 29.460 -0.007 0.000 1.500 34 W HN 0.454 8.217 8.180 -0.695 0.000 0.568 35 R N 4.002 124.685 120.500 0.306 0.000 2.189 35 R HA -0.521 4.123 4.340 0.506 0.000 0.252 35 R C 0.897 177.361 176.300 0.273 0.000 1.134 35 R CA 3.286 59.582 56.100 0.327 0.000 0.954 35 R CB -0.705 29.713 30.300 0.196 0.000 0.890 35 R HN -0.110 8.314 8.270 0.256 0.000 0.443 36 D N -2.341 118.213 120.400 0.256 0.000 2.116 36 D HA -0.159 4.581 4.640 0.166 0.000 0.193 36 D C 0.377 176.786 176.300 0.182 0.000 0.998 36 D CA 1.912 56.035 54.000 0.205 0.000 0.836 36 D CB 0.158 41.093 40.800 0.226 0.000 0.951 36 D HN 0.031 8.573 8.370 0.284 -0.001 0.449 37 L N 0.159 121.520 121.223 0.229 0.000 2.418 37 L HA 0.298 4.717 4.340 0.131 0.000 0.265 37 L C -1.866 175.089 176.870 0.142 0.000 1.143 37 L CA -2.196 52.752 54.840 0.181 0.000 0.809 37 L CB -0.149 42.053 42.059 0.238 0.000 1.124 37 L HN -0.501 7.843 8.230 0.317 0.076 0.456 38 P HA 0.010 4.476 4.420 0.075 0.000 0.288 38 P C -0.744 176.598 177.300 0.070 0.000 1.291 38 P CA -0.978 62.169 63.100 0.078 0.000 0.766 38 P CB 1.105 32.845 31.700 0.067 0.000 1.242 39 Y N -1.742 118.522 120.300 -0.060 0.000 2.337 39 Y HA -0.211 4.262 4.550 -0.128 0.000 0.293 39 Y C 0.319 176.178 175.900 -0.068 0.000 1.123 39 Y CA 2.702 60.745 58.100 -0.094 0.000 1.201 39 Y CB 0.026 38.422 38.460 -0.106 0.000 1.011 39 Y HN 0.123 8.504 8.280 0.169 0.000 0.545 40 D N -3.015 117.376 120.400 -0.014 0.000 2.312 40 D HA -0.047 4.516 4.640 -0.128 0.000 0.211 40 D C 0.540 176.791 176.300 -0.083 0.000 0.964 40 D CA 1.733 55.695 54.000 -0.064 0.000 0.877 40 D CB -0.415 40.396 40.800 0.018 0.000 0.924 40 D HN 0.027 8.447 8.370 0.082 0.000 0.515 41 Q N -2.022 117.748 119.800 -0.051 0.000 2.396 41 Q HA 0.017 4.356 4.340 -0.002 0.000 0.209 41 Q C -0.503 175.486 176.000 -0.017 0.000 0.906 41 Q CA -0.275 55.526 55.803 -0.004 0.000 0.927 41 Q CB 0.947 29.718 28.738 0.056 0.000 1.069 41 Q HN -0.390 7.709 8.270 -0.030 0.153 0.523 42 A N -1.340 121.396 122.820 -0.140 0.000 2.639 42 A HA -0.232 3.978 4.320 -0.184 0.000 0.229 42 A C -0.569 176.886 177.584 -0.214 0.000 1.062 42 A CA 1.069 52.955 52.037 -0.252 0.000 0.761 42 A CB 0.374 19.074 19.000 -0.500 0.000 0.988 42 A HN -0.687 7.195 8.150 -0.187 0.156 0.510 43 S N -0.838 114.711 115.700 -0.253 0.000 2.627 43 S HA 0.258 4.682 4.470 -0.078 0.000 0.283 43 S C -1.842 172.611 174.600 -0.245 0.000 1.127 43 S CA -1.539 56.594 58.200 -0.113 0.000 0.863 43 S CB 2.542 65.838 63.200 0.159 0.000 1.121 43 S HN -0.267 7.793 8.310 -0.416 0.000 0.479 44 W N 0.534 121.809 121.300 -0.041 0.000 2.331 44 W HA -0.047 4.579 4.660 -0.057 0.000 0.306 44 W C -0.742 175.747 176.519 -0.050 0.000 1.162 44 W CA -0.191 57.133 57.345 -0.035 0.000 1.232 44 W CB 0.930 30.402 29.460 0.020 0.000 1.235 44 W HN 0.185 8.507 8.180 0.236 0.000 0.479 45 E N 5.027 125.344 120.200 0.194 0.000 2.191 45 E HA 0.384 4.755 4.350 0.036 0.000 0.263 45 E C -0.689 175.976 176.600 0.108 0.000 0.881 45 E CA -1.907 54.537 56.400 0.074 0.000 0.757 45 E CB 2.898 32.570 29.700 -0.046 0.000 1.147 45 E HN -0.107 8.375 8.360 0.202 0.000 0.414 46 S N 4.472 120.077 115.700 -0.158 0.000 2.572 46 S HA -0.181 4.044 4.470 -0.408 0.000 0.262 46 S C 1.379 176.181 174.600 0.335 0.000 1.375 46 S CA 1.290 59.380 58.200 -0.183 0.000 0.996 46 S CB 1.125 64.178 63.200 -0.245 0.000 0.892 46 S HN 0.654 8.833 8.310 -0.219 0.000 0.562 47 E N -1.245 119.232 120.200 0.462 0.000 2.463 47 E HA -0.085 4.757 4.350 0.819 0.000 0.191 47 E C 0.058 176.923 176.600 0.441 0.000 1.083 47 E CA 1.236 57.990 56.400 0.591 0.000 0.872 47 E CB -0.227 29.812 29.700 0.565 0.000 0.966 47 E HN 0.198 8.827 8.360 0.449 0.000 0.491 48 D N -1.921 118.688 120.400 0.349 0.000 2.380 48 D HA -0.099 4.685 4.640 0.241 0.000 0.212 48 D C 0.324 176.758 176.300 0.223 0.000 1.021 48 D CA 0.145 54.298 54.000 0.255 0.000 0.884 48 D CB 0.040 40.963 40.800 0.205 0.000 1.001 48 D HN -0.122 8.320 8.370 0.310 0.114 0.506 49 V N -0.950 119.072 119.914 0.181 0.000 2.681 49 V HA -0.196 3.937 4.120 0.022 0.000 0.306 49 V C -0.904 175.189 176.094 -0.002 0.000 1.077 49 V CA 0.324 62.635 62.300 0.018 0.000 1.224 49 V CB 0.628 32.372 31.823 -0.132 0.000 0.879 49 V HN -0.773 7.540 8.190 0.205 0.000 0.494 50 E N 5.143 125.335 120.200 -0.014 0.000 2.046 50 E HA 0.103 4.528 4.350 0.125 0.000 0.279 50 E C -1.684 174.870 176.600 -0.076 0.000 0.989 50 E CA -1.045 55.366 56.400 0.018 0.000 0.798 50 E CB -0.131 29.588 29.700 0.033 0.000 1.086 50 E HN 0.125 8.474 8.360 -0.019 0.000 0.399 51 I N 2.731 123.242 120.570 -0.098 0.000 3.002 51 I HA 0.240 4.336 4.170 -0.124 0.000 0.310 51 I C -1.035 175.070 176.117 -0.019 0.000 1.087 51 I CA -2.052 59.169 61.300 -0.132 0.000 1.017 51 I CB 3.920 41.735 38.000 -0.308 0.000 1.226 51 I HN -0.274 7.944 8.210 0.015 0.000 0.443 52 Q N 3.607 123.375 119.800 -0.053 0.000 2.269 52 Q HA -0.330 4.014 4.340 0.008 0.000 0.300 52 Q C -0.750 175.269 176.000 0.031 0.000 1.070 52 Q CA 1.958 57.753 55.803 -0.014 0.000 0.957 52 Q CB 0.333 29.048 28.738 -0.038 0.000 1.131 52 Q HN 0.531 8.745 8.270 -0.094 0.000 0.377 53 D N 0.039 120.494 120.400 0.093 0.000 2.702 53 D HA -0.399 4.324 4.640 0.139 0.000 0.233 53 D C -0.100 176.338 176.300 0.230 0.000 1.164 53 D CA 1.253 55.352 54.000 0.166 0.000 0.638 53 D CB -1.666 39.272 40.800 0.231 0.000 1.041 53 D HN 0.471 8.886 8.370 0.075 0.000 0.422 54 Y N -0.259 120.042 120.300 0.002 0.000 2.200 54 Y HA -0.406 4.065 4.550 -0.131 0.000 0.290 54 Y C 0.670 176.587 175.900 0.028 0.000 1.137 54 Y CA 2.785 60.861 58.100 -0.039 0.000 1.163 54 Y CB 0.223 38.652 38.460 -0.052 0.000 0.988 54 Y HN -0.388 8.014 8.280 0.224 0.013 0.518 55 D N -1.637 118.756 120.400 -0.012 0.000 2.144 55 D HA -0.282 4.212 4.640 -0.242 0.000 0.199 55 D C 2.499 178.780 176.300 -0.031 0.000 0.984 55 D CA 3.809 57.753 54.000 -0.093 0.000 0.834 55 D CB -0.793 40.002 40.800 -0.008 0.000 0.955 55 D HN 0.292 8.725 8.370 0.104 0.000 0.465 56 L N -0.950 120.314 121.223 0.069 0.000 1.976 56 L HA -0.324 4.035 4.340 0.032 0.000 0.209 56 L C 2.206 179.113 176.870 0.061 0.000 1.071 56 L CA 3.136 58.019 54.840 0.073 0.000 0.746 56 L CB -0.135 41.987 42.059 0.105 0.000 0.890 56 L HN -0.667 7.616 8.230 0.112 0.014 0.432 57 F N -1.421 118.485 119.950 -0.074 0.000 2.065 57 F HA -0.569 3.930 4.527 -0.046 0.000 0.298 57 F C 1.996 177.703 175.800 -0.154 0.000 1.112 57 F CA 4.462 62.409 58.000 -0.088 0.000 1.212 57 F CB -0.720 38.238 39.000 -0.070 0.000 0.975 57 F HN -0.599 8.026 8.300 0.543 0.000 0.476 58 K N -2.252 118.070 120.400 -0.130 0.000 2.063 58 K HA -0.480 3.542 4.320 -0.497 0.000 0.208 58 K C 2.441 179.048 176.600 0.012 0.000 1.048 58 K CA 3.474 59.554 56.287 -0.346 0.000 0.928 58 K CB -0.513 31.579 32.500 -0.680 0.000 0.713 58 K HN -0.457 7.695 8.250 -0.165 0.000 0.442 59 Q N -1.397 118.434 119.800 0.053 0.000 2.124 59 Q HA -0.325 4.156 4.340 0.235 0.000 0.202 59 Q C 1.960 178.045 176.000 0.141 0.000 0.977 59 Q CA 3.039 58.923 55.803 0.135 0.000 0.850 59 Q CB -0.353 28.421 28.738 0.059 0.000 0.901 59 Q HN -0.185 8.001 8.270 -0.016 0.075 0.429 60 S N 1.381 117.119 115.700 0.064 0.000 2.336 60 S HA -0.289 4.229 4.470 0.079 0.000 0.214 60 S C 1.475 176.142 174.600 0.112 0.000 1.032 60 S CA 2.917 61.147 58.200 0.050 0.000 1.001 60 S CB -0.332 62.815 63.200 -0.089 0.000 0.953 60 S HN 0.169 8.391 8.310 0.020 0.100 0.430 61 Y N 2.793 123.053 120.300 -0.066 0.000 2.133 61 Y HA -0.367 4.156 4.550 -0.046 0.000 0.279 61 Y C 1.525 177.408 175.900 -0.029 0.000 1.209 61 Y CA 3.564 61.608 58.100 -0.093 0.000 1.152 61 Y CB -0.335 37.993 38.460 -0.219 0.000 0.961 61 Y HN -0.259 8.087 8.280 0.111 0.000 0.512 62 W N -2.968 118.292 121.300 -0.066 0.000 2.348 62 W HA -0.406 4.080 4.660 -0.289 0.000 0.324 62 W C 2.022 178.459 176.519 -0.136 0.000 1.209 62 W CA 1.571 58.823 57.345 -0.155 0.000 1.275 62 W CB -0.071 29.357 29.460 -0.053 0.000 1.175 62 W HN -0.612 7.625 8.180 0.109 0.008 0.461 63 N N -3.550 115.280 118.700 0.217 0.000 2.060 63 N HA -0.299 4.470 4.740 0.049 0.000 0.195 63 N C 0.623 176.124 175.510 -0.015 0.000 1.028 63 N CA 2.600 55.702 53.050 0.086 0.000 0.861 63 N CB 0.278 38.829 38.487 0.106 0.000 1.029 63 N HN -0.798 7.743 8.380 0.269 0.000 0.428 64 H N 0.000 119.058 119.070 -0.020 0.000 2.539 64 H HA 0.000 4.539 4.556 -0.028 0.000 0.296 64 H CA 0.000 56.022 56.048 -0.044 0.000 1.023 64 H CB 0.000 29.745 29.762 -0.028 0.000 1.292 64 H HN 0.000 8.402 8.280 0.207 0.002 0.496