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 1y2y_10_A DATA FIRST_RESID 1 DATA SEQUENCE MHLMYTLGPD GKRIYTLKKV TESGEITKSA HPARFSPDDK YSRQRVTLKK DATA SEQUENCE RFGLVPGQ 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 M HA 0.000 4.355 4.480 -0.208 0.000 0.227 1 M C 0.000 176.084 176.300 -0.359 0.000 1.140 1 M CA 0.000 55.165 55.300 -0.225 0.000 0.988 1 M CB 0.000 32.539 32.600 -0.101 0.000 1.302 2 H N -0.464 118.587 119.070 -0.032 0.000 2.864 2 H HA 0.310 4.829 4.556 -0.062 0.000 0.354 2 H C -0.900 174.391 175.328 -0.060 0.000 1.208 2 H CA -0.527 55.496 56.048 -0.041 0.000 1.191 2 H CB 1.938 31.696 29.762 -0.007 0.000 1.889 2 H HN 0.090 8.377 8.280 0.011 0.000 0.574 3 L N 1.302 122.567 121.223 0.071 0.000 0.762 3 L HA -0.226 4.019 4.340 -0.157 0.000 0.363 3 L C -2.279 174.448 176.870 -0.238 0.000 1.004 3 L CA 1.148 55.943 54.840 -0.075 0.000 1.223 3 L CB 0.040 42.141 42.059 0.070 0.000 0.295 3 L HN 0.139 8.439 8.230 0.117 0.000 0.182 4 M N 2.709 122.067 119.600 -0.404 0.000 2.333 4 M HA 0.252 4.335 4.480 -0.661 0.000 0.286 4 M C -2.123 173.826 176.300 -0.585 0.000 1.113 4 M CA -1.169 53.796 55.300 -0.559 0.000 0.959 4 M CB 2.653 34.984 32.600 -0.448 0.000 1.776 4 M HN 0.610 8.505 8.290 -0.426 0.139 0.492 5 Y N 1.520 121.528 120.300 -0.487 0.000 2.480 5 Y HA 0.227 4.812 4.550 -0.294 -0.211 0.341 5 Y C 0.031 175.796 175.900 -0.225 0.000 1.031 5 Y CA -2.350 55.553 58.100 -0.328 0.000 1.295 5 Y CB -1.269 37.068 38.460 -0.205 0.000 1.162 5 Y HN 0.367 7.937 8.280 -1.183 0.000 0.523 6 T N 2.383 116.865 114.554 -0.120 0.000 3.151 6 T HA 0.119 4.389 4.350 -0.133 0.000 0.332 6 T C 0.374 174.975 174.700 -0.165 0.000 1.245 6 T CA -1.618 60.395 62.100 -0.146 0.000 1.019 6 T CB -0.370 68.399 68.868 -0.164 0.000 1.109 6 T HN 0.669 8.694 8.240 -0.137 0.133 0.621 7 L N 1.921 123.113 121.223 -0.052 0.000 2.171 7 L HA -0.482 3.845 4.340 -0.125 -0.062 0.216 7 L C 1.233 178.012 176.870 -0.152 0.000 1.084 7 L CA 2.101 56.888 54.840 -0.089 0.000 0.771 7 L CB -0.741 41.313 42.059 -0.007 0.000 0.890 7 L HN -0.206 8.058 8.230 0.057 0.000 0.437 8 G N -4.263 104.463 108.800 -0.123 0.000 2.682 8 G HA2 -0.371 3.541 3.960 -0.079 0.000 0.256 8 G HA3 -0.371 3.508 3.960 -0.134 0.000 0.256 8 G C -1.887 172.975 174.900 -0.064 0.000 1.333 8 G CA -0.068 44.971 45.100 -0.102 0.000 0.904 8 G HN -0.465 7.726 8.290 -0.102 0.038 0.569 9 P HA -0.193 4.217 4.420 -0.017 0.000 0.222 9 P C -0.740 176.547 177.300 -0.021 0.000 1.142 9 P CA 1.735 64.822 63.100 -0.022 0.000 0.788 9 P CB 0.102 31.798 31.700 -0.007 0.000 0.767 10 D N -2.676 117.703 120.400 -0.036 0.000 2.154 10 D HA -0.053 4.583 4.640 -0.007 0.000 0.211 10 D C 0.865 177.154 176.300 -0.018 0.000 0.977 10 D CA 0.679 54.666 54.000 -0.021 0.000 0.869 10 D CB 1.237 42.027 40.800 -0.017 0.000 1.022 10 D HN -0.516 7.747 8.370 -0.060 0.071 0.461 11 G N -1.935 106.846 108.800 -0.033 0.000 2.327 11 G HA2 -0.280 3.670 3.960 -0.017 0.000 0.159 11 G HA3 -0.280 3.674 3.960 -0.009 0.000 0.159 11 G C -1.188 173.703 174.900 -0.014 0.000 1.056 11 G CA -0.208 44.881 45.100 -0.018 0.000 0.751 11 G HN -0.105 8.026 8.290 -0.060 0.123 0.488 12 K N -1.222 119.160 120.400 -0.031 0.000 2.557 12 K HA 0.115 4.432 4.320 -0.004 0.000 0.246 12 K C -0.581 176.001 176.600 -0.030 0.000 1.206 12 K CA 0.376 56.655 56.287 -0.013 0.000 0.820 12 K CB 2.561 35.085 32.500 0.040 0.000 1.588 12 K HN -0.528 7.569 8.250 -0.066 0.113 0.409 13 R N -3.552 116.921 120.500 -0.044 0.000 2.277 13 R HA 0.018 4.520 4.340 0.190 -0.048 0.170 13 R C -2.360 173.981 176.300 0.068 0.000 1.190 13 R CA 0.095 56.221 56.100 0.043 0.000 0.724 13 R CB 0.593 30.826 30.300 -0.111 0.000 1.385 13 R HN -0.001 8.187 8.270 -0.136 0.000 0.357 14 I N 0.944 121.360 120.570 -0.256 0.000 2.800 14 I HA -0.246 3.636 4.170 -0.480 0.000 0.309 14 I C -0.595 175.581 176.117 0.098 0.000 1.182 14 I CA 0.673 61.742 61.300 -0.385 0.000 1.794 14 I CB -1.621 35.970 38.000 -0.682 0.000 1.548 14 I HN 0.412 8.383 8.210 -0.311 0.052 0.850 15 Y N 10.731 131.174 120.300 0.238 0.000 2.802 15 Y HA -0.333 4.339 4.550 0.204 0.000 0.351 15 Y C -1.308 174.616 175.900 0.039 0.000 1.237 15 Y CA 2.063 60.312 58.100 0.249 0.000 1.599 15 Y CB -1.188 37.497 38.460 0.375 0.000 1.214 15 Y HN 0.072 8.683 8.280 0.582 0.018 0.520 16 T N 4.613 118.868 114.554 -0.498 0.000 2.893 16 T HA 0.164 2.160 4.350 -3.923 0.000 0.337 16 T C -2.281 171.874 174.700 -0.908 0.000 1.587 16 T CA -1.748 59.467 62.100 -1.476 0.000 1.066 16 T CB 2.261 70.670 68.868 -0.765 0.000 1.414 16 T HN -0.006 7.846 8.240 -0.438 0.124 0.488 17 L N -1.064 119.629 121.223 -0.884 0.000 2.298 17 L HA 0.625 4.802 4.340 -0.271 0.000 0.268 17 L C -1.460 175.295 176.870 -0.192 0.000 1.010 17 L CA -1.864 52.782 54.840 -0.323 0.000 0.812 17 L CB 2.386 44.381 42.059 -0.107 0.000 1.331 17 L HN 0.334 7.733 8.230 -1.386 0.000 0.450 18 K N -1.559 118.792 120.400 -0.081 0.000 2.644 18 K HA 0.114 4.403 4.320 -0.052 0.000 0.198 18 K C -0.669 175.926 176.600 -0.009 0.000 1.113 18 K CA -0.902 55.359 56.287 -0.044 0.000 1.073 18 K CB -0.042 32.432 32.500 -0.043 0.000 0.811 18 K HN 0.241 8.472 8.250 -0.031 0.000 0.508 19 K N -1.491 118.877 120.400 -0.055 0.000 2.251 19 K HA -0.199 4.102 4.320 -0.032 0.000 0.247 19 K C 0.249 176.805 176.600 -0.073 0.000 1.098 19 K CA 0.542 56.731 56.287 -0.164 0.000 0.800 19 K CB -0.206 31.970 32.500 -0.541 0.000 1.086 19 K HN -0.637 7.567 8.250 -0.077 0.000 0.520 20 V N -1.844 118.023 119.914 -0.079 0.000 2.357 20 V HA -0.316 3.800 4.120 -0.006 0.000 0.257 20 V C 1.156 177.236 176.094 -0.023 0.000 1.082 20 V CA 3.159 65.441 62.300 -0.031 0.000 1.078 20 V CB -0.173 31.632 31.823 -0.030 0.000 0.663 20 V HN 0.175 8.284 8.190 -0.134 0.000 0.455 21 T N 1.180 115.715 114.554 -0.032 0.000 3.477 21 T HA 0.038 4.386 4.350 -0.003 0.000 0.347 21 T C -0.870 173.830 174.700 0.000 0.000 1.567 21 T CA -0.124 61.971 62.100 -0.008 0.000 1.169 21 T CB -1.022 67.847 68.868 0.002 0.000 1.196 21 T HN -0.281 7.900 8.240 -0.058 0.025 0.768 22 E N 4.981 125.180 120.200 -0.002 0.000 2.773 22 E HA -0.166 4.178 4.350 -0.010 0.000 0.302 22 E C -0.714 175.891 176.600 0.009 0.000 1.574 22 E CA -0.704 55.695 56.400 -0.002 0.000 1.775 22 E CB -2.023 27.674 29.700 -0.004 0.000 1.413 22 E HN -0.064 8.294 8.360 -0.002 0.000 0.471 23 S N -1.085 114.630 115.700 0.025 0.000 3.538 23 S HA -0.430 4.026 4.470 0.053 0.046 0.640 23 S C -1.102 173.512 174.600 0.023 0.000 2.388 23 S CA 1.758 59.980 58.200 0.036 0.000 2.560 23 S CB -0.062 63.162 63.200 0.039 0.000 0.328 23 S HN 0.187 8.418 8.310 0.031 0.098 1.791 24 G N -1.530 107.282 108.800 0.021 0.000 3.190 24 G HA2 0.340 4.307 3.960 0.013 0.000 0.191 24 G HA3 0.340 4.306 3.960 0.011 0.000 0.191 24 G C -1.954 172.953 174.900 0.011 0.000 1.523 24 G CA 0.056 45.165 45.100 0.014 0.000 0.842 24 G HN -0.354 7.902 8.290 0.026 0.049 0.782 25 E N -0.209 119.995 120.200 0.006 0.000 2.172 25 E HA -0.352 4.004 4.350 0.010 0.000 0.213 25 E C 0.242 176.845 176.600 0.006 0.000 1.051 25 E CA 2.449 58.851 56.400 0.003 0.000 0.860 25 E CB -0.117 29.578 29.700 -0.009 0.000 0.755 25 E HN 0.071 8.433 8.360 0.004 0.000 0.462 26 I N -1.421 119.148 120.570 -0.002 0.000 2.588 26 I HA -0.145 4.023 4.170 -0.003 0.000 0.283 26 I C 0.760 176.888 176.117 0.019 0.000 1.119 26 I CA -0.104 61.196 61.300 0.000 0.000 1.419 26 I CB 0.615 38.609 38.000 -0.011 0.000 1.394 26 I HN -0.063 8.144 8.210 -0.004 0.000 0.562 27 T N 5.538 120.109 114.554 0.029 0.000 2.848 27 T HA -0.217 4.150 4.350 0.028 0.000 0.269 27 T C -0.418 174.299 174.700 0.029 0.000 1.081 27 T CA 2.075 64.195 62.100 0.032 0.000 1.125 27 T CB 0.284 69.178 68.868 0.043 0.000 0.848 27 T HN 0.147 8.407 8.240 0.032 0.000 0.503 28 K N -1.977 118.444 120.400 0.035 0.000 2.082 28 K HA -0.232 4.112 4.320 0.040 0.000 1.036 28 K C -1.805 174.823 176.600 0.047 0.000 0.850 28 K CA 0.271 56.578 56.287 0.033 0.000 0.933 28 K CB -1.555 30.951 32.500 0.010 0.000 3.408 28 K HN -0.589 7.632 8.250 0.037 0.051 0.125 29 S N 1.865 117.619 115.700 0.089 0.000 3.410 29 S HA -0.388 4.509 4.470 0.260 -0.271 0.640 29 S C 0.344 175.047 174.600 0.172 0.000 2.552 29 S CA 1.152 59.441 58.200 0.149 0.000 2.728 29 S CB -0.263 62.961 63.200 0.039 0.000 0.329 29 S HN -0.237 8.182 8.310 0.095 -0.053 1.792 30 A N 0.443 123.367 122.820 0.173 0.000 2.091 30 A HA -0.398 3.970 4.320 0.080 0.000 0.270 30 A C -0.766 176.966 177.584 0.248 0.000 1.368 30 A CA 0.897 53.016 52.037 0.137 0.000 0.745 30 A CB -0.983 18.048 19.000 0.051 0.000 1.173 30 A HN 0.282 8.509 8.150 0.128 0.000 0.322 31 H N 0.512 119.655 119.070 0.123 0.000 3.152 31 H HA -0.245 4.383 4.556 0.120 0.000 0.328 31 H C -0.327 175.059 175.328 0.096 0.000 1.032 31 H CA -0.924 55.199 56.048 0.124 0.000 1.337 31 H CB 0.071 29.922 29.762 0.150 0.000 1.256 31 H HN -0.068 8.581 8.280 0.616 0.000 0.599 32 P HA -0.022 4.466 4.420 0.114 0.000 0.224 32 P C -1.311 176.069 177.300 0.134 0.000 1.159 32 P CA 0.670 63.853 63.100 0.138 0.000 0.824 32 P CB 1.297 33.067 31.700 0.117 0.000 0.833 33 A N -1.354 121.570 122.820 0.173 0.000 1.922 33 A HA -0.015 4.381 4.320 0.128 0.000 0.272 33 A C -1.206 176.488 177.584 0.183 0.000 1.356 33 A CA 0.544 52.665 52.037 0.140 0.000 1.041 33 A CB -0.211 18.832 19.000 0.073 0.000 1.197 33 A HN -0.691 7.587 8.150 0.214 0.000 0.533 34 R N -4.099 116.537 120.500 0.227 0.000 3.701 34 R HA -0.473 4.046 4.340 0.299 0.000 0.276 34 R C -1.723 174.790 176.300 0.355 0.000 1.150 34 R CA 1.198 57.451 56.100 0.255 0.000 0.763 34 R CB -2.366 28.034 30.300 0.168 0.000 1.147 34 R HN 0.268 8.678 8.270 0.234 0.000 0.489 35 F N -1.574 118.395 119.950 0.032 0.000 2.576 35 F HA 0.069 4.579 4.527 -0.029 0.000 0.365 35 F C -2.092 173.645 175.800 -0.106 0.000 1.506 35 F CA -1.964 56.020 58.000 -0.027 0.000 1.113 35 F CB 0.311 39.308 39.000 -0.006 0.000 1.293 35 F HN -0.421 8.010 8.300 0.297 0.048 0.540 36 S N 0.614 116.150 115.700 -0.274 0.000 2.413 36 S HA 0.505 4.867 4.470 -0.323 -0.085 0.170 36 S C -2.376 171.768 174.600 -0.761 0.000 1.294 36 S CA -3.615 54.278 58.200 -0.512 0.000 1.201 36 S CB 1.469 64.382 63.200 -0.477 0.000 1.328 36 S HN -0.443 7.723 8.310 -0.240 0.000 0.418 37 P HA 0.198 4.507 4.420 -0.185 0.000 0.257 37 P C -1.397 175.839 177.300 -0.106 0.000 1.281 37 P CA -0.028 62.942 63.100 -0.218 0.000 0.826 37 P CB 0.369 31.963 31.700 -0.176 0.000 1.237 38 D N -1.045 119.303 120.400 -0.086 0.000 2.312 38 D HA -0.163 4.506 4.640 0.047 0.000 0.290 38 D C 0.124 176.550 176.300 0.210 0.000 1.170 38 D CA -0.211 53.820 54.000 0.052 0.000 1.085 38 D CB 0.513 41.340 40.800 0.045 0.000 1.154 38 D HN -0.642 7.528 8.370 -0.177 0.094 0.535 39 D N -6.956 113.628 120.400 0.306 0.000 3.068 39 D HA -0.534 4.290 4.640 0.307 0.000 0.219 39 D C -0.728 175.988 176.300 0.695 0.000 1.175 39 D CA 1.142 55.389 54.000 0.412 0.000 0.942 39 D CB -1.377 39.658 40.800 0.393 0.000 1.127 39 D HN 0.445 8.970 8.370 0.258 0.000 0.404 40 K N -4.111 116.614 120.400 0.542 0.000 3.077 40 K HA -0.426 3.987 4.320 0.155 0.000 0.254 40 K C -1.214 175.670 176.600 0.473 0.000 0.879 40 K CA 1.088 57.588 56.287 0.355 0.000 0.647 40 K CB -2.045 30.408 32.500 -0.080 0.000 1.373 40 K HN 0.090 8.460 8.250 0.373 0.103 0.478 41 Y N -3.488 117.013 120.300 0.335 0.000 2.507 41 Y HA -0.021 4.724 4.550 0.325 0.000 0.263 41 Y C 0.329 176.342 175.900 0.189 0.000 1.093 41 Y CA -0.605 57.664 58.100 0.283 0.000 1.285 41 Y CB 1.040 39.655 38.460 0.258 0.000 1.115 41 Y HN -0.697 7.818 8.280 0.448 0.034 0.533 42 S N 1.292 116.784 115.700 -0.347 0.000 2.404 42 S HA -0.404 3.660 4.470 -0.677 0.000 0.230 42 S C 0.708 175.194 174.600 -0.191 0.000 1.046 42 S CA 2.861 60.831 58.200 -0.385 0.000 1.135 42 S CB 0.141 63.245 63.200 -0.160 0.000 1.056 42 S HN -0.099 8.146 8.310 -0.108 0.000 0.426 43 R N -5.731 114.730 120.500 -0.065 0.000 2.014 43 R HA 0.016 4.362 4.340 0.009 0.000 0.028 43 R C -1.692 174.592 176.300 -0.027 0.000 0.822 43 R CA -0.097 55.988 56.100 -0.025 0.000 3.470 43 R CB 0.007 30.286 30.300 -0.034 0.000 0.756 43 R HN 0.069 8.312 8.270 -0.045 0.000 0.574 44 Q N 0.233 120.011 119.800 -0.037 0.000 2.435 44 Q HA 0.212 4.527 4.340 -0.041 0.000 0.282 44 Q C -2.054 173.922 176.000 -0.040 0.000 1.020 44 Q CA -0.064 55.716 55.803 -0.038 0.000 0.820 44 Q CB 3.485 32.203 28.738 -0.033 0.000 1.436 44 Q HN -0.159 8.086 8.270 -0.043 0.000 0.395 45 R N -0.143 120.332 120.500 -0.042 0.000 3.538 45 R HA -0.347 3.967 4.340 -0.044 0.000 0.602 45 R C -0.389 175.884 176.300 -0.044 0.000 0.241 45 R CA 1.421 57.496 56.100 -0.042 0.000 1.856 45 R CB -0.586 29.694 30.300 -0.035 0.000 0.926 45 R HN 0.071 8.314 8.270 -0.045 0.000 0.600 46 V N -4.820 115.067 119.914 -0.045 0.000 0.434 46 V HA -0.386 3.704 4.120 -0.050 0.000 0.092 46 V C 0.128 176.189 176.094 -0.054 0.000 2.581 46 V CA 2.469 64.740 62.300 -0.050 0.000 3.733 46 V CB -0.894 30.898 31.823 -0.052 0.000 1.002 46 V HN 0.379 8.544 8.190 -0.042 0.000 1.053 47 T N 1.204 115.728 114.554 -0.051 0.000 2.978 47 T HA -0.115 4.209 4.350 -0.042 0.000 0.262 47 T C 0.103 174.763 174.700 -0.067 0.000 1.063 47 T CA 1.666 63.735 62.100 -0.052 0.000 1.140 47 T CB 0.627 69.466 68.868 -0.048 0.000 0.886 47 T HN -0.296 7.804 8.240 -0.050 0.111 0.470 48 L N 0.087 121.269 121.223 -0.067 0.000 2.991 48 L HA -0.257 4.049 4.340 -0.057 0.000 0.650 48 L C -2.187 174.632 176.870 -0.085 0.000 1.327 48 L CA -0.209 54.591 54.840 -0.066 0.000 1.153 48 L CB -0.643 41.381 42.059 -0.058 0.000 1.914 48 L HN -0.370 7.822 8.230 -0.062 0.000 0.856 49 K N -2.414 117.932 120.400 -0.090 0.000 1.009 49 K HA -0.171 4.092 4.320 -0.094 0.000 0.792 49 K C -1.169 175.330 176.600 -0.168 0.000 2.000 49 K CA 0.349 56.573 56.287 -0.105 0.000 1.316 49 K CB 0.130 32.581 32.500 -0.083 0.000 2.454 49 K HN -0.217 7.986 8.250 -0.078 0.000 0.347 50 K N 1.611 121.905 120.400 -0.176 0.000 2.405 50 K HA -0.324 3.783 4.320 -0.354 0.000 0.276 50 K C -0.250 176.136 176.600 -0.356 0.000 1.099 50 K CA 1.499 57.623 56.287 -0.272 0.000 1.120 50 K CB -0.204 32.199 32.500 -0.162 0.000 0.877 50 K HN 0.017 8.190 8.250 -0.128 0.000 0.472 51 R N 2.890 122.970 120.500 -0.700 0.000 5.088 51 R HA -0.049 3.996 4.340 -0.492 0.000 0.249 51 R C -2.777 173.168 176.300 -0.593 0.000 0.938 51 R CA 0.133 55.893 56.100 -0.566 0.000 1.284 51 R CB 1.682 31.859 30.300 -0.204 0.000 1.230 51 R HN 0.081 7.737 8.270 -1.023 0.000 0.675 52 F N -1.625 118.351 119.950 0.043 0.000 3.282 52 F HA 0.507 5.057 4.527 0.038 0.000 0.398 52 F C -0.565 175.253 175.800 0.030 0.000 1.205 52 F CA -2.230 55.800 58.000 0.049 0.000 1.273 52 F CB -0.295 38.761 39.000 0.093 0.000 2.153 52 F HN 0.038 8.537 8.300 0.332 0.000 0.680 53 G N 0.695 109.613 108.800 0.197 0.000 2.463 53 G HA2 0.144 4.177 3.960 0.122 0.000 0.211 53 G HA3 0.144 4.156 3.960 0.086 0.000 0.211 53 G C -1.707 173.233 174.900 0.066 0.000 1.881 53 G CA -0.338 44.831 45.100 0.115 0.000 0.722 53 G HN 0.152 8.526 8.290 0.140 0.000 0.709 54 L N -4.368 116.875 121.223 0.034 0.000 2.333 54 L HA 0.473 4.908 4.340 0.006 -0.091 0.263 54 L C -1.592 175.266 176.870 -0.021 0.000 1.014 54 L CA -0.752 54.092 54.840 0.005 0.000 0.820 54 L CB 3.016 45.076 42.059 0.002 0.000 1.352 54 L HN -0.474 7.774 8.230 0.031 0.000 0.421 55 V N -4.591 115.292 119.914 -0.051 0.000 4.496 55 V HA 0.237 4.331 4.120 -0.073 -0.018 0.146 55 V C -1.586 174.428 176.094 -0.134 0.000 1.365 55 V CA 1.230 63.476 62.300 -0.091 0.000 1.001 55 V CB 0.061 31.815 31.823 -0.115 0.000 1.083 55 V HN -0.007 8.029 8.190 -0.048 0.125 0.624 56 P HA -0.273 3.873 4.420 -0.457 0.000 0.219 56 P C 0.436 177.678 177.300 -0.097 0.000 1.151 56 P CA 2.093 65.061 63.100 -0.219 0.000 0.850 56 P CB -0.114 31.527 31.700 -0.099 0.000 0.784 57 G N -1.153 107.617 108.800 -0.050 0.000 2.591 57 G HA2 -0.452 3.583 3.960 -0.012 0.000 0.298 57 G HA3 -0.452 3.497 3.960 -0.019 0.000 0.298 57 G C -1.617 173.296 174.900 0.022 0.000 1.195 57 G CA 0.241 45.333 45.100 -0.014 0.000 0.989 57 G HN -0.489 7.820 8.290 -0.054 -0.052 0.551 58 Q N 0.000 119.823 119.800 0.038 0.000 2.315 58 Q HA 0.000 4.372 4.340 0.054 0.000 0.214 58 Q CA 0.000 55.836 55.803 0.054 0.000 1.022 58 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 58 Q HN 0.000 8.288 8.270 0.030 0.000 0.481