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 1fh3_25_A DATA FIRST_RESID 1 DATA SEQUENCE VRDGYIAQPE NcVYHcFPGS SGcDTLcKEK GGTSGHcGFK VGHGLAcWcN DATA SEQUENCE ALPDNVGIIV EGEKcHS 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 V HA 0.000 4.097 4.120 -0.039 0.000 0.244 1 V C 0.000 176.067 176.094 -0.046 0.000 1.182 1 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 1 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 2 R N -1.426 119.031 120.500 -0.072 0.000 2.923 2 R HA 0.537 4.834 4.340 -0.072 0.000 0.252 2 R C -2.114 174.100 176.300 -0.145 0.000 1.130 2 R CA -1.509 54.533 56.100 -0.096 0.000 1.043 2 R CB 3.560 33.794 30.300 -0.109 0.000 1.205 2 R HN 1.003 9.119 8.270 -0.080 0.107 0.495 3 D N -1.000 119.278 120.400 -0.204 0.000 2.879 3 D HA 0.501 4.992 4.640 -0.423 -0.104 0.236 3 D C -0.915 175.042 176.300 -0.571 0.000 1.171 3 D CA -0.403 53.375 54.000 -0.370 0.000 0.868 3 D CB 3.715 44.419 40.800 -0.161 0.000 1.598 3 D HN 0.114 8.374 8.370 -0.183 0.000 0.497 4 G N -0.768 107.427 108.800 -1.010 0.000 2.606 4 G HA2 0.250 3.705 3.960 -0.841 0.000 0.300 4 G HA3 0.250 3.919 3.960 -0.485 0.000 0.300 4 G C -2.679 171.454 174.900 -1.277 0.000 1.360 4 G CA -0.524 44.035 45.100 -0.902 0.000 0.783 4 G HN -0.267 7.238 8.290 -1.308 0.000 0.484 5 Y N -1.177 118.823 120.300 -0.500 0.000 2.377 5 Y HA 0.043 4.604 4.550 -0.125 -0.086 0.330 5 Y C -0.548 175.206 175.900 -0.244 0.000 1.108 5 Y CA 1.091 59.072 58.100 -0.198 0.000 1.308 5 Y CB 0.540 38.993 38.460 -0.011 0.000 1.216 5 Y HN 0.164 8.410 8.280 -0.058 0.000 0.518 6 I N 1.724 122.276 120.570 -0.031 0.000 2.396 6 I HA 0.088 4.200 4.170 -0.097 0.000 0.292 6 I C -1.736 174.378 176.117 -0.006 0.000 0.999 6 I CA -1.635 59.642 61.300 -0.039 0.000 1.310 6 I CB 2.067 40.065 38.000 -0.003 0.000 1.404 6 I HN 0.573 8.669 8.210 0.043 0.140 0.496 7 A N 7.685 130.451 122.820 -0.089 0.000 2.951 7 A HA 0.316 4.477 4.320 -0.203 0.037 0.239 7 A C -1.905 175.467 177.584 -0.353 0.000 1.623 7 A CA -1.151 50.772 52.037 -0.190 0.000 0.868 7 A CB 1.795 20.686 19.000 -0.181 0.000 1.712 7 A HN 0.079 8.173 8.150 -0.093 0.000 0.558 8 Q N -3.257 116.300 119.800 -0.405 0.000 2.565 8 Q HA 0.391 4.384 4.340 -0.579 0.000 0.294 8 Q C -2.771 173.053 176.000 -0.293 0.000 1.005 8 Q CA -3.158 52.338 55.803 -0.512 0.000 0.771 8 Q CB 3.932 32.327 28.738 -0.572 0.000 1.486 8 Q HN 0.063 8.161 8.270 -0.286 0.000 0.422 9 P HA -0.065 4.235 4.420 -0.201 0.000 0.271 9 P C -0.123 177.031 177.300 -0.244 0.000 1.218 9 P CA -0.223 62.751 63.100 -0.210 0.000 0.780 9 P CB 0.961 32.562 31.700 -0.166 0.000 0.901 10 E N 1.120 121.097 120.200 -0.372 0.000 2.060 10 E HA -0.159 4.022 4.350 -0.283 0.000 0.189 10 E C -0.146 176.281 176.600 -0.289 0.000 0.974 10 E CA 1.948 58.087 56.400 -0.434 0.000 0.808 10 E CB 1.077 30.230 29.700 -0.913 0.000 0.768 10 E HN 0.834 8.796 8.360 -0.461 0.122 0.453 11 N N -5.114 113.442 118.700 -0.240 0.000 2.367 11 N HA 0.107 4.801 4.740 -0.075 0.000 0.278 11 N C -2.523 172.987 175.510 0.000 0.000 1.117 11 N CA -0.322 52.709 53.050 -0.031 0.000 0.867 11 N CB 1.981 40.561 38.487 0.154 0.000 1.649 11 N HN -0.749 7.447 8.380 -0.307 0.000 0.479 12 c N -0.057 118.522 118.600 -0.035 0.000 3.270 12 c HA 0.156 4.791 4.570 0.108 0.000 0.328 12 c C -2.526 171.462 174.090 -0.169 0.000 1.458 12 c CA -0.346 55.969 56.329 -0.023 0.000 1.138 12 c CB 3.847 46.316 42.510 -0.070 0.000 1.639 12 c HN 0.141 8.319 8.230 -0.087 0.000 0.410 13 V N -3.701 116.085 119.914 -0.213 0.000 3.019 13 V HA 0.315 4.244 4.120 -0.319 0.000 0.317 13 V C -2.035 173.897 176.094 -0.270 0.000 1.094 13 V CA -1.849 60.256 62.300 -0.325 0.000 1.000 13 V CB 1.670 33.223 31.823 -0.450 0.000 1.060 13 V HN 0.004 8.111 8.190 -0.139 0.000 0.443 14 Y N 1.000 121.138 120.300 -0.271 0.000 2.370 14 Y HA -0.010 4.463 4.550 -0.129 0.000 0.377 14 Y C -0.469 175.144 175.900 -0.478 0.000 1.371 14 Y CA 0.373 58.340 58.100 -0.221 0.000 1.756 14 Y CB 2.326 40.714 38.460 -0.120 0.000 1.693 14 Y HN -0.005 8.145 8.280 -0.087 0.077 0.595 15 H N -4.394 114.779 119.070 0.171 0.000 2.949 15 H HA 0.153 4.758 4.556 -0.081 -0.097 0.356 15 H C -2.052 173.133 175.328 -0.237 0.000 1.212 15 H CA -0.418 55.574 56.048 -0.094 0.000 1.136 15 H CB 3.982 33.633 29.762 -0.185 0.000 1.869 15 H HN -0.139 8.289 8.280 0.248 0.000 0.556 16 c N -0.897 117.585 118.600 -0.197 0.000 3.119 16 c HA 0.130 4.578 4.570 -0.204 0.000 0.359 16 c C -2.118 171.706 174.090 -0.443 0.000 1.486 16 c CA -2.004 54.207 56.329 -0.198 0.000 1.556 16 c CB 2.282 44.803 42.510 0.018 0.000 2.063 16 c HN 0.102 8.248 8.230 -0.139 0.000 0.454 17 F N -0.878 119.114 119.950 0.070 0.000 2.529 17 F HA 0.450 5.024 4.527 0.078 0.000 0.320 17 F C -1.592 174.252 175.800 0.074 0.000 1.118 17 F CA -2.941 55.099 58.000 0.066 0.000 0.915 17 F CB 1.520 40.543 39.000 0.038 0.000 1.161 17 F HN 0.359 8.805 8.300 0.243 0.000 0.445 18 P HA 0.008 4.520 4.420 0.154 0.000 0.277 18 P C -1.019 176.365 177.300 0.140 0.000 1.617 18 P CA -0.111 63.084 63.100 0.159 0.000 0.829 18 P CB -1.405 30.373 31.700 0.131 0.000 1.774 19 G N -0.655 108.240 108.800 0.158 0.000 2.718 19 G HA2 -0.001 4.015 3.960 0.094 0.000 0.302 19 G HA3 -0.001 4.014 3.960 0.092 0.000 0.302 19 G C -0.488 174.494 174.900 0.137 0.000 2.393 19 G CA 0.166 45.334 45.100 0.113 0.000 0.854 19 G HN -0.264 8.032 8.290 0.214 0.122 0.388 20 S N 7.188 122.972 115.700 0.140 0.000 2.942 20 S HA 0.190 4.982 4.470 0.236 -0.180 0.244 20 S C 0.971 175.653 174.600 0.137 0.000 1.011 20 S CA 0.455 58.759 58.200 0.173 0.000 1.102 20 S CB -0.769 62.534 63.200 0.172 0.000 0.812 20 S HN 0.382 8.768 8.310 0.126 0.000 0.486 21 S N 1.692 117.441 115.700 0.083 0.000 2.387 21 S HA -0.163 4.326 4.470 0.033 0.000 0.226 21 S C 1.746 176.346 174.600 -0.001 0.000 1.026 21 S CA 2.670 60.883 58.200 0.022 0.000 0.972 21 S CB -0.303 62.884 63.200 -0.022 0.000 0.814 21 S HN -0.058 8.205 8.310 0.075 0.092 0.477 22 G N 0.133 108.920 108.800 -0.022 0.000 2.421 22 G HA2 -0.171 3.717 3.960 -0.120 0.000 0.217 22 G HA3 -0.171 3.619 3.960 -0.285 0.000 0.217 22 G C 0.709 175.690 174.900 0.135 0.000 1.143 22 G CA 1.643 46.712 45.100 -0.052 0.000 0.784 22 G HN 0.303 8.575 8.290 -0.030 0.000 0.541 23 c N 1.053 119.774 118.600 0.201 0.000 2.539 23 c HA -0.134 4.419 4.570 -0.029 0.000 0.268 23 c C 0.950 175.047 174.090 0.013 0.000 1.395 23 c CA 1.436 57.798 56.329 0.056 0.000 1.757 23 c CB -2.217 40.311 42.510 0.031 0.000 1.851 23 c HN -0.530 7.727 8.230 0.257 0.126 0.545 24 D N 1.325 121.748 120.400 0.038 0.000 2.084 24 D HA -0.352 4.304 4.640 0.027 0.000 0.194 24 D C 1.544 177.845 176.300 0.003 0.000 0.990 24 D CA 4.640 58.654 54.000 0.023 0.000 0.826 24 D CB 0.033 40.849 40.800 0.027 0.000 0.971 24 D HN -0.124 8.131 8.370 0.058 0.149 0.453 25 T N 0.199 114.751 114.554 -0.003 0.000 2.652 25 T HA -0.335 4.012 4.350 -0.004 0.000 0.267 25 T C 2.113 176.800 174.700 -0.022 0.000 1.039 25 T CA 3.842 65.937 62.100 -0.009 0.000 1.153 25 T CB -0.573 68.289 68.868 -0.009 0.000 0.863 25 T HN -0.574 7.666 8.240 -0.001 0.000 0.428 26 L N 0.759 121.944 121.223 -0.064 0.000 2.046 26 L HA -0.202 4.260 4.340 -0.073 -0.166 0.208 26 L C 2.651 179.472 176.870 -0.083 0.000 1.077 26 L CA 2.927 57.680 54.840 -0.145 0.000 0.747 26 L CB -0.575 41.186 42.059 -0.497 0.000 0.896 26 L HN -0.508 7.629 8.230 -0.055 0.060 0.432 27 c N -0.130 118.426 118.600 -0.074 0.000 2.453 27 c HA -0.336 4.220 4.570 -0.024 0.000 0.277 27 c C 2.387 176.469 174.090 -0.013 0.000 1.262 27 c CA 3.092 59.399 56.329 -0.037 0.000 1.718 27 c CB -1.672 40.813 42.510 -0.042 0.000 2.031 27 c HN 0.492 8.556 8.230 -0.080 0.118 0.480 28 K N 0.023 120.417 120.400 -0.009 0.000 2.097 28 K HA -0.161 4.348 4.320 -0.003 -0.191 0.205 28 K C 3.054 179.658 176.600 0.006 0.000 1.050 28 K CA 3.047 59.333 56.287 -0.001 0.000 0.938 28 K CB 0.130 32.631 32.500 0.002 0.000 0.718 28 K HN -0.175 7.997 8.250 -0.012 0.071 0.442 29 E N -1.805 118.404 120.200 0.014 0.000 2.478 29 E HA -0.144 4.217 4.350 0.017 0.000 0.198 29 E C 0.915 177.535 176.600 0.033 0.000 1.046 29 E CA 2.213 58.628 56.400 0.025 0.000 0.870 29 E CB -0.600 29.121 29.700 0.035 0.000 0.818 29 E HN 0.109 8.475 8.360 0.009 0.000 0.527 30 K N -3.202 117.219 120.400 0.036 0.000 2.358 30 K HA 0.161 4.498 4.320 0.029 0.000 0.200 30 K C -0.013 176.590 176.600 0.004 0.000 1.030 30 K CA -1.543 54.763 56.287 0.032 0.000 1.097 30 K CB 0.041 32.577 32.500 0.061 0.000 0.862 30 K HN -0.637 7.460 8.250 0.029 0.171 0.534 31 G N -1.216 107.583 108.800 -0.001 0.000 2.149 31 G HA2 -0.312 3.704 3.960 -0.007 0.000 0.235 31 G HA3 -0.312 3.640 3.960 -0.012 0.000 0.235 31 G C -0.219 174.667 174.900 -0.023 0.000 1.018 31 G CA 0.072 45.166 45.100 -0.011 0.000 0.728 31 G HN -0.242 7.848 8.290 0.004 0.203 0.508 32 G N -1.241 107.543 108.800 -0.027 0.000 2.367 32 G HA2 0.509 4.644 3.960 -0.056 0.000 0.314 32 G HA3 0.509 4.432 3.960 -0.061 0.000 0.314 32 G C -0.893 173.991 174.900 -0.027 0.000 1.130 32 G CA -1.063 44.010 45.100 -0.046 0.000 0.864 32 G HN 0.038 8.209 8.290 -0.018 0.108 0.486 33 T N 4.866 119.407 114.554 -0.021 0.000 2.925 33 T HA 0.094 4.444 4.350 0.001 0.000 0.245 33 T C 0.317 175.028 174.700 0.017 0.000 1.025 33 T CA 2.789 64.890 62.100 0.000 0.000 1.149 33 T CB 0.798 69.669 68.868 0.005 0.000 0.866 33 T HN 0.092 8.312 8.240 -0.032 0.000 0.437 34 S N 1.390 117.107 115.700 0.030 0.000 2.549 34 S HA 0.308 4.822 4.470 0.074 0.000 0.297 34 S C -1.439 173.180 174.600 0.033 0.000 1.115 34 S CA -0.098 58.145 58.200 0.071 0.000 1.059 34 S CB 2.050 65.333 63.200 0.138 0.000 1.046 34 S HN -0.558 7.763 8.310 0.017 0.000 0.506 35 G N 1.222 110.047 108.800 0.042 0.000 2.720 35 G HA2 0.671 4.647 3.960 -0.176 0.000 0.295 35 G HA3 0.671 4.609 3.960 -0.037 0.000 0.295 35 G C -2.326 172.590 174.900 0.027 0.000 1.437 35 G CA 0.408 45.473 45.100 -0.059 0.000 0.886 35 G HN 0.281 8.636 8.290 0.109 0.000 0.509 36 H N -4.606 114.565 119.070 0.169 0.000 2.876 36 H HA 0.328 4.947 4.556 0.106 0.000 0.284 36 H C -1.471 173.955 175.328 0.165 0.000 1.445 36 H CA -1.036 55.090 56.048 0.131 0.000 1.141 36 H CB 0.723 30.540 29.762 0.091 0.000 1.816 36 H HN -0.174 8.007 8.280 -0.165 0.000 0.511 37 c N -1.339 117.462 118.600 0.334 0.000 2.553 37 c HA -0.108 4.592 4.570 0.217 0.000 0.345 37 c C 0.210 174.521 174.090 0.368 0.000 1.369 37 c CA 0.405 56.899 56.329 0.275 0.000 2.447 37 c CB 0.014 42.653 42.510 0.215 0.000 2.358 37 c HN 0.145 8.567 8.230 0.321 0.000 0.676 38 G N -1.673 107.349 108.800 0.370 0.000 2.601 38 G HA2 0.231 4.433 3.960 0.404 0.000 0.291 38 G HA3 0.231 4.634 3.960 0.739 0.000 0.291 38 G C -2.953 172.209 174.900 0.437 0.000 1.456 38 G CA 0.239 45.650 45.100 0.517 0.000 0.804 38 G HN 0.031 8.502 8.290 0.301 0.000 0.499 39 F N 0.505 120.601 119.950 0.243 0.000 2.529 39 F HA 0.419 4.934 4.527 -0.021 0.000 0.320 39 F C -2.457 173.184 175.800 -0.264 0.000 1.118 39 F CA -0.954 57.050 58.000 0.006 0.000 0.915 39 F CB 4.565 43.584 39.000 0.032 0.000 1.161 39 F HN 0.225 8.895 8.300 0.616 0.000 0.445 40 K N 8.313 128.323 120.400 -0.649 0.000 2.449 40 K HA 0.443 4.257 4.320 -0.843 0.000 0.257 40 K C -1.894 174.537 176.600 -0.282 0.000 0.989 40 K CA -2.665 53.187 56.287 -0.726 0.000 0.916 40 K CB 0.964 32.935 32.500 -0.882 0.000 1.136 40 K HN 0.963 8.643 8.250 -0.950 0.000 0.439 41 V N 6.846 126.781 119.914 0.035 0.000 2.740 41 V HA -0.152 4.185 4.120 0.362 0.000 0.303 41 V C 0.987 177.144 176.094 0.105 0.000 1.054 41 V CA 1.375 63.793 62.300 0.196 0.000 1.106 41 V CB 0.006 31.953 31.823 0.206 0.000 0.957 41 V HN 0.192 8.408 8.190 0.043 0.000 0.486 42 G N 6.072 114.923 108.800 0.086 0.000 2.349 42 G HA2 -0.234 3.718 3.960 -0.014 0.000 0.213 42 G HA3 -0.234 3.710 3.960 -0.026 0.000 0.213 42 G C -0.446 174.385 174.900 -0.116 0.000 1.044 42 G CA 0.144 45.235 45.100 -0.015 0.000 0.633 42 G HN 0.432 8.806 8.290 0.139 0.000 0.506 43 H N 1.879 120.872 119.070 -0.129 0.000 2.332 43 H HA 0.102 4.596 4.556 -0.103 0.000 0.316 43 H C 0.526 175.715 175.328 -0.232 0.000 1.069 43 H CA 1.732 57.678 56.048 -0.171 0.000 1.484 43 H CB 2.934 32.556 29.762 -0.232 0.000 1.496 43 H HN -0.099 8.140 8.280 0.078 0.088 0.623 44 G N -2.989 105.577 108.800 -0.390 0.000 2.373 44 G HA2 -0.124 3.396 3.960 -0.733 0.000 0.250 44 G HA3 -0.124 3.651 3.960 -0.307 0.000 0.250 44 G C -2.599 171.400 174.900 -1.502 0.000 1.304 44 G CA -0.387 44.267 45.100 -0.745 0.000 0.948 44 G HN -0.095 7.886 8.290 -0.514 0.000 0.474 45 L N 1.093 121.778 121.223 -0.898 0.000 2.453 45 L HA -0.022 3.956 4.340 -0.603 0.000 0.272 45 L C -0.756 175.821 176.870 -0.489 0.000 1.182 45 L CA 1.224 55.766 54.840 -0.497 0.000 0.858 45 L CB 0.878 42.958 42.059 0.034 0.000 1.120 45 L HN 0.320 8.330 8.230 -0.366 0.000 0.474 46 A N 5.660 128.285 122.820 -0.325 0.000 2.793 46 A HA 0.677 4.967 4.320 -0.431 -0.228 0.236 46 A C -2.073 175.481 177.584 -0.049 0.000 1.242 46 A CA -1.753 50.125 52.037 -0.265 0.000 0.885 46 A CB 2.808 21.677 19.000 -0.219 0.000 1.436 46 A HN 0.091 8.152 8.150 -0.149 0.000 0.483 47 c N -2.127 116.513 118.600 0.066 0.000 2.973 47 c HA 0.323 4.982 4.570 0.149 0.000 0.329 47 c C -1.782 172.440 174.090 0.220 0.000 1.327 47 c CA -1.541 54.859 56.329 0.118 0.000 1.632 47 c CB 3.589 46.105 42.510 0.010 0.000 2.098 47 c HN -0.240 8.039 8.230 0.081 0.000 0.469 48 W N 1.695 122.958 121.300 -0.062 0.000 2.844 48 W HA 0.521 5.225 4.660 -0.121 -0.117 0.340 48 W C -2.857 173.487 176.519 -0.292 0.000 1.093 48 W CA -1.750 55.478 57.345 -0.194 0.000 1.212 48 W CB 3.317 32.592 29.460 -0.308 0.000 1.422 48 W HN 0.341 8.602 8.180 0.136 0.000 0.515 49 c N 4.945 123.134 118.600 -0.685 0.000 2.888 49 c HA 0.601 5.197 4.570 -0.238 -0.168 0.308 49 c C -1.751 172.001 174.090 -0.563 0.000 1.213 49 c CA -0.759 55.319 56.329 -0.418 0.000 1.461 49 c CB 3.865 46.216 42.510 -0.265 0.000 1.934 49 c HN 0.278 7.718 8.230 -1.316 0.000 0.474 50 N N 1.089 119.674 118.700 -0.192 0.000 2.314 50 N HA 0.277 5.026 4.740 -0.180 -0.117 0.304 50 N C -1.065 174.402 175.510 -0.071 0.000 1.073 50 N CA -0.613 52.389 53.050 -0.080 0.000 0.822 50 N CB 3.307 41.869 38.487 0.124 0.000 1.280 50 N HN 0.786 9.003 8.380 -0.094 0.107 0.489 51 A N 1.056 123.832 122.820 -0.073 0.000 2.632 51 A HA -0.382 3.909 4.320 -0.050 0.000 0.294 51 A C -2.182 175.362 177.584 -0.067 0.000 1.447 51 A CA 0.766 52.772 52.037 -0.051 0.000 0.728 51 A CB -1.872 17.117 19.000 -0.018 0.000 1.102 51 A HN 0.525 8.877 8.150 -0.090 -0.256 0.422 52 L N 0.219 121.384 121.223 -0.096 0.000 2.295 52 L HA 0.613 5.094 4.340 -0.068 -0.182 0.285 52 L C -1.665 175.164 176.870 -0.068 0.000 1.035 52 L CA -3.286 51.502 54.840 -0.087 0.000 0.806 52 L CB 2.175 44.164 42.059 -0.117 0.000 1.214 52 L HN -0.409 7.750 8.230 -0.118 0.000 0.426 53 P HA 0.111 4.508 4.420 -0.038 0.000 0.275 53 P C -0.487 176.787 177.300 -0.043 0.000 1.266 53 P CA -0.562 62.515 63.100 -0.039 0.000 0.793 53 P CB 0.708 32.391 31.700 -0.029 0.000 1.074 54 D N -2.708 117.671 120.400 -0.035 0.000 2.363 54 D HA -0.149 4.466 4.640 -0.042 0.000 0.226 54 D C -0.147 176.133 176.300 -0.033 0.000 1.020 54 D CA 1.948 55.927 54.000 -0.035 0.000 0.892 54 D CB -0.357 40.427 40.800 -0.026 0.000 0.900 54 D HN 0.294 8.646 8.370 -0.029 0.000 0.531 55 N N -2.886 115.795 118.700 -0.032 0.000 2.353 55 N HA -0.101 4.623 4.740 -0.028 0.000 0.185 55 N C -0.169 175.319 175.510 -0.036 0.000 1.098 55 N CA 0.211 53.243 53.050 -0.030 0.000 0.872 55 N CB 0.143 38.616 38.487 -0.024 0.000 0.970 55 N HN -0.373 7.921 8.380 -0.031 0.067 0.467 56 V N 1.236 121.124 119.914 -0.044 0.000 2.481 56 V HA 0.129 4.221 4.120 -0.047 0.000 0.286 56 V C -0.321 175.736 176.094 -0.061 0.000 1.042 56 V CA -0.255 62.014 62.300 -0.052 0.000 0.928 56 V CB 0.706 32.496 31.823 -0.055 0.000 0.986 56 V HN -0.640 7.462 8.190 -0.046 0.061 0.462 57 G N 3.387 112.146 108.800 -0.068 0.000 2.389 57 G HA2 0.525 4.447 3.960 -0.062 0.000 0.328 57 G HA3 0.525 4.442 3.960 -0.071 0.000 0.328 57 G C -1.695 173.153 174.900 -0.087 0.000 1.133 57 G CA -1.326 43.732 45.100 -0.071 0.000 0.891 57 G HN 0.035 8.283 8.290 -0.070 0.000 0.485 58 I N -2.802 117.717 120.570 -0.084 0.000 3.458 58 I HA 0.302 4.407 4.170 -0.109 0.000 0.316 58 I C -1.619 174.449 176.117 -0.083 0.000 1.202 58 I CA -2.245 58.996 61.300 -0.098 0.000 0.929 58 I CB 3.463 41.392 38.000 -0.117 0.000 1.340 58 I HN -0.359 7.810 8.210 -0.068 0.000 0.481 59 I N -0.735 119.782 120.570 -0.089 0.000 2.533 59 I HA 0.127 4.388 4.170 -0.140 -0.176 0.284 59 I C -0.208 175.889 176.117 -0.034 0.000 1.109 59 I CA -0.940 60.290 61.300 -0.117 0.000 1.412 59 I CB -1.968 35.892 38.000 -0.233 0.000 1.396 59 I HN -0.279 7.883 8.210 -0.080 0.000 0.543 60 V N 8.219 128.137 119.914 0.007 0.000 2.919 60 V HA 0.253 4.401 4.120 0.048 0.000 0.316 60 V C -1.626 174.542 176.094 0.124 0.000 1.077 60 V CA -1.668 60.665 62.300 0.054 0.000 0.977 60 V CB 3.870 35.722 31.823 0.048 0.000 1.039 60 V HN 0.690 9.291 8.190 0.005 -0.408 0.441 61 E N 1.796 122.065 120.200 0.116 0.000 2.408 61 E HA 0.101 4.521 4.350 0.117 0.000 0.275 61 E C -0.312 176.314 176.600 0.043 0.000 0.935 61 E CA -1.460 55.007 56.400 0.112 0.000 0.775 61 E CB 2.147 31.923 29.700 0.126 0.000 1.277 61 E HN -0.124 8.281 8.360 0.076 0.000 0.455 62 G N 1.580 110.383 108.800 0.004 0.000 2.481 62 G HA2 -0.269 3.681 3.960 -0.015 0.000 0.200 62 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.200 62 G C -0.602 174.278 174.900 -0.033 0.000 1.012 62 G CA 0.621 45.715 45.100 -0.010 0.000 0.676 62 G HN 0.392 8.673 8.290 -0.015 0.000 0.488 63 E N -0.455 119.723 120.200 -0.037 0.000 2.797 63 E HA 0.153 4.434 4.350 -0.115 0.000 0.315 63 E C -0.583 175.958 176.600 -0.098 0.000 0.666 63 E CA 0.791 57.133 56.400 -0.097 0.000 1.587 63 E CB 0.508 30.136 29.700 -0.120 0.000 1.775 63 E HN -0.097 8.176 8.360 -0.004 0.085 0.522 64 K N -4.581 115.780 120.400 -0.065 0.000 3.417 64 K HA -0.014 4.417 4.320 -0.073 -0.155 0.375 64 K C -2.146 174.512 176.600 0.097 0.000 1.013 64 K CA -0.572 55.691 56.287 -0.040 0.000 0.769 64 K CB 0.993 33.452 32.500 -0.069 0.000 1.443 64 K HN -0.445 7.799 8.250 -0.010 0.000 0.474 65 c N 1.893 120.562 118.600 0.116 0.000 2.369 65 c HA 0.531 5.340 4.570 0.237 -0.097 0.358 65 c C -1.219 173.003 174.090 0.220 0.000 1.274 65 c CA -1.535 54.905 56.329 0.185 0.000 1.935 65 c CB -0.643 41.944 42.510 0.129 0.000 2.431 65 c HN 0.105 8.360 8.230 0.043 0.000 0.545 66 H N 6.154 125.220 119.070 -0.006 0.000 3.064 66 H HA 0.378 4.927 4.556 -0.012 0.000 0.352 66 H C -2.350 172.965 175.328 -0.023 0.000 1.260 66 H CA -1.462 54.578 56.048 -0.013 0.000 1.160 66 H CB 1.679 31.433 29.762 -0.013 0.000 1.879 66 H HN 1.056 9.430 8.280 0.156 0.000 0.544 67 S N 0.000 115.665 115.700 -0.058 0.000 2.498 67 S HA 0.000 4.393 4.470 -0.234 -0.063 0.327 67 S CA 0.000 58.123 58.200 -0.129 0.000 1.107 67 S CB 0.000 63.147 63.200 -0.089 0.000 0.593 67 S HN 0.000 8.326 8.310 0.027 0.000 0.517