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 1oa6_1_5 DATA FIRST_RESID 1 DATA SEQUENCE RPDFcLEPPY TGPcKARIIR YFYNAKAGLc QTFVYGGcRA KRNNFKSAED DATA SEQUENCE cMRTcGGA 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 R HA 0.000 3.805 4.340 -0.891 0.000 0.208 1 R C 0.000 176.002 176.300 -0.496 0.000 0.893 1 R CA 0.000 55.762 56.100 -0.563 0.000 0.921 1 R CB 0.000 30.102 30.300 -0.331 0.000 0.687 2 P HA -0.088 4.129 4.420 -0.337 0.000 0.313 2 P C -0.223 176.717 177.300 -0.599 0.000 1.332 2 P CA -0.526 62.219 63.100 -0.592 0.000 0.777 2 P CB 0.256 31.553 31.700 -0.672 0.000 1.599 3 D N -1.434 118.696 120.400 -0.450 0.000 2.078 3 D HA -0.253 4.302 4.640 -0.143 0.000 0.193 3 D C 1.799 177.976 176.300 -0.205 0.000 0.990 3 D CA 2.448 56.326 54.000 -0.203 0.000 0.827 3 D CB -0.654 40.140 40.800 -0.011 0.000 0.975 3 D HN 0.106 8.265 8.370 -0.352 0.000 0.451 4 F N -4.210 115.742 119.950 0.003 0.000 2.587 4 F HA 0.103 4.643 4.527 0.022 0.000 0.350 4 F C -1.260 174.573 175.800 0.055 0.000 1.230 4 F CA -0.772 57.244 58.000 0.026 0.000 1.404 4 F CB -2.514 36.502 39.000 0.027 0.000 1.509 4 F HN -0.301 7.861 8.300 -0.230 0.000 0.600 5 c N -2.611 115.930 118.600 -0.098 0.000 3.935 5 c HA 0.146 4.854 4.570 0.230 0.000 0.301 5 c C -0.852 173.373 174.090 0.226 0.000 1.874 5 c CA -0.148 56.187 56.329 0.010 0.000 1.723 5 c CB 0.265 42.480 42.510 -0.492 0.000 3.192 5 c HN 0.680 8.708 8.230 -0.107 0.137 0.577 6 L N -1.276 120.017 121.223 0.116 0.000 2.356 6 L HA 0.102 4.520 4.340 0.129 0.000 0.193 6 L C -0.481 176.453 176.870 0.106 0.000 1.087 6 L CA 1.455 56.358 54.840 0.105 0.000 0.817 6 L CB 1.293 43.379 42.059 0.046 0.000 1.035 6 L HN -0.482 7.788 8.230 0.066 0.000 0.482 7 E N -0.738 119.516 120.200 0.089 0.000 2.558 7 E HA -0.120 4.266 4.350 0.061 0.000 0.255 7 E C -1.754 174.906 176.600 0.099 0.000 0.968 7 E CA -1.277 55.167 56.400 0.074 0.000 0.939 7 E CB -0.634 29.091 29.700 0.042 0.000 0.921 7 E HN -0.090 8.317 8.360 0.080 0.000 0.477 8 P HA 0.088 4.568 4.420 0.099 0.000 0.274 8 P C -1.884 175.420 177.300 0.006 0.000 1.256 8 P CA -1.446 61.690 63.100 0.061 0.000 0.795 8 P CB -0.019 31.702 31.700 0.035 0.000 1.038 9 P HA -0.137 3.989 4.420 -0.490 0.000 0.261 9 P C -1.269 175.975 177.300 -0.093 0.000 1.173 9 P CA 0.396 63.265 63.100 -0.384 0.000 0.760 9 P CB 0.222 31.456 31.700 -0.777 0.000 0.783 10 Y N 6.229 126.440 120.300 -0.149 0.000 2.349 10 Y HA 0.154 4.702 4.550 -0.002 0.000 0.324 10 Y C -0.725 175.267 175.900 0.152 0.000 1.005 10 Y CA -0.544 57.557 58.100 0.002 0.000 1.240 10 Y CB 2.190 40.652 38.460 0.003 0.000 1.117 10 Y HN 0.345 8.615 8.280 -0.016 0.000 0.463 11 T N 8.921 123.527 114.554 0.086 0.000 2.978 11 T HA -0.039 4.631 4.350 0.534 0.000 0.262 11 T C 0.110 174.925 174.700 0.192 0.000 1.063 11 T CA 1.439 63.688 62.100 0.249 0.000 1.140 11 T CB 0.965 69.887 68.868 0.090 0.000 0.886 11 T HN 0.288 8.454 8.240 -0.123 0.000 0.470 12 G N -0.675 108.062 108.800 -0.105 0.000 2.828 12 G HA2 -0.279 4.022 3.960 0.273 0.000 0.463 12 G HA3 -0.279 3.620 3.960 -0.101 0.000 0.463 12 G C -1.776 173.102 174.900 -0.037 0.000 1.394 12 G CA -0.535 44.576 45.100 0.017 0.000 0.862 12 G HN -0.679 7.315 8.290 -0.494 0.000 0.540 13 P HA -0.076 4.322 4.420 -0.038 0.000 0.216 13 P C 0.637 177.912 177.300 -0.042 0.000 1.153 13 P CA 1.551 64.639 63.100 -0.019 0.000 0.848 13 P CB 0.376 32.082 31.700 0.010 0.000 0.787 14 c N 0.793 119.361 118.600 -0.054 0.000 2.745 14 c HA -0.104 4.420 4.570 -0.076 0.000 0.387 14 c C 0.343 174.358 174.090 -0.124 0.000 1.312 14 c CA 1.595 57.864 56.329 -0.100 0.000 2.204 14 c CB 0.264 42.683 42.510 -0.152 0.000 2.686 14 c HN -0.264 7.947 8.230 -0.030 0.000 0.705 15 K N -1.459 118.868 120.400 -0.122 0.000 3.012 15 K HA 0.082 4.330 4.320 -0.120 0.000 0.207 15 K C -1.282 175.245 176.600 -0.122 0.000 1.130 15 K CA -1.139 55.081 56.287 -0.112 0.000 1.021 15 K CB -1.165 31.289 32.500 -0.076 0.000 0.736 15 K HN 0.206 8.390 8.250 -0.110 0.000 0.448 16 A N 0.709 123.432 122.820 -0.163 0.000 2.524 16 A HA -0.062 4.197 4.320 -0.101 0.000 0.250 16 A C 0.867 178.376 177.584 -0.125 0.000 1.078 16 A CA 0.626 52.581 52.037 -0.137 0.000 0.761 16 A CB 0.493 19.397 19.000 -0.161 0.000 1.012 16 A HN 0.503 8.429 8.150 -0.212 0.097 0.500 17 R N 4.450 124.898 120.500 -0.087 0.000 4.792 17 R HA -0.238 4.052 4.340 -0.083 0.000 0.186 17 R C -1.049 175.205 176.300 -0.075 0.000 2.341 17 R CA 0.537 56.591 56.100 -0.076 0.000 1.881 17 R CB -2.142 28.126 30.300 -0.054 0.000 1.203 17 R HN 0.568 8.793 8.270 -0.075 0.000 0.732 18 I N 3.046 123.561 120.570 -0.092 0.000 2.256 18 I HA -0.053 4.096 4.170 -0.036 0.000 0.294 18 I C -1.183 174.870 176.117 -0.106 0.000 1.127 18 I CA -0.742 60.523 61.300 -0.059 0.000 1.247 18 I CB -0.732 37.261 38.000 -0.012 0.000 1.460 18 I HN 0.925 8.950 8.210 -0.123 0.112 0.511 19 I N 6.979 127.479 120.570 -0.116 0.000 2.692 19 I HA 0.024 4.119 4.170 -0.316 -0.115 0.284 19 I C -0.005 175.985 176.117 -0.212 0.000 1.159 19 I CA -0.632 60.542 61.300 -0.210 0.000 1.423 19 I CB -1.434 36.478 38.000 -0.147 0.000 1.380 19 I HN -0.258 7.908 8.210 -0.073 0.000 0.580 20 R N 1.636 121.871 120.500 -0.441 0.000 2.810 20 R HA 0.340 4.773 4.340 0.155 0.000 0.266 20 R C -2.248 174.069 176.300 0.028 0.000 1.061 20 R CA -2.529 53.485 56.100 -0.143 0.000 0.943 20 R CB 4.344 34.552 30.300 -0.154 0.000 1.237 20 R HN 0.255 8.101 8.270 -0.706 0.000 0.459 21 Y N -3.785 116.813 120.300 0.496 0.000 2.528 21 Y HA 0.461 5.516 4.550 0.679 -0.097 0.335 21 Y C -0.800 175.621 175.900 0.868 0.000 1.093 21 Y CA -0.549 57.941 58.100 0.650 0.000 1.134 21 Y CB 3.033 41.721 38.460 0.381 0.000 1.253 21 Y HN -0.017 8.760 8.280 0.829 0.000 0.478 22 F N -2.720 117.554 119.950 0.540 0.000 2.754 22 F HA 0.385 5.239 4.527 0.546 0.000 0.320 22 F C -2.995 173.007 175.800 0.337 0.000 1.156 22 F CA -2.048 56.146 58.000 0.324 0.000 0.950 22 F CB 2.823 41.658 39.000 -0.275 0.000 1.388 22 F HN 0.999 9.594 8.300 0.671 0.108 0.485 23 Y N 1.683 121.883 120.300 -0.167 0.000 2.353 23 Y HA 0.288 4.578 4.550 -0.433 0.000 0.340 23 Y C -1.658 173.965 175.900 -0.462 0.000 0.972 23 Y CA -1.455 56.446 58.100 -0.333 0.000 1.157 23 Y CB 1.274 39.747 38.460 0.021 0.000 1.157 23 Y HN 0.978 10.103 8.280 0.508 -0.541 0.495 24 N N 8.602 126.566 118.700 -1.226 0.000 2.508 24 N HA -0.022 4.710 4.740 -0.014 0.000 0.253 24 N C -0.180 174.858 175.510 -0.787 0.000 1.145 24 N CA -1.266 51.400 53.050 -0.639 0.000 0.973 24 N CB -0.161 38.105 38.487 -0.368 0.000 1.305 24 N HN 0.150 7.774 8.380 -1.103 0.095 0.506 25 A N 6.319 128.785 122.820 -0.589 0.000 2.216 25 A HA -0.143 3.827 4.320 -0.583 0.000 0.214 25 A C 0.951 178.441 177.584 -0.157 0.000 1.160 25 A CA 1.767 53.584 52.037 -0.367 0.000 0.725 25 A CB -0.523 18.473 19.000 -0.006 0.000 0.784 25 A HN 0.136 8.112 8.150 -0.290 0.000 0.472 26 K N -2.867 117.462 120.400 -0.117 0.000 2.217 26 K HA -0.132 4.170 4.320 -0.029 0.000 0.202 26 K C 0.303 176.867 176.600 -0.061 0.000 1.051 26 K CA 1.825 58.082 56.287 -0.051 0.000 0.952 26 K CB 0.455 32.947 32.500 -0.014 0.000 0.736 26 K HN 0.011 8.409 8.250 -0.119 -0.219 0.453 27 A N -4.452 118.305 122.820 -0.105 0.000 2.340 27 A HA 0.214 4.506 4.320 -0.046 0.000 0.213 27 A C -0.326 177.206 177.584 -0.087 0.000 1.299 27 A CA 0.043 52.035 52.037 -0.076 0.000 0.994 27 A CB 1.978 20.941 19.000 -0.062 0.000 1.132 27 A HN -0.692 7.438 8.150 -0.172 -0.084 0.519 28 G N -0.911 107.790 108.800 -0.166 0.000 2.270 28 G HA2 -0.299 3.670 3.960 0.016 0.000 0.224 28 G HA3 -0.299 3.649 3.960 -0.019 0.000 0.224 28 G C -1.669 173.209 174.900 -0.038 0.000 1.079 28 G CA 0.187 45.250 45.100 -0.061 0.000 0.807 28 G HN -0.034 8.086 8.290 -0.282 0.000 0.492 29 L N -2.786 118.313 121.223 -0.205 0.000 2.506 29 L HA 0.330 4.682 4.340 0.020 0.000 0.257 29 L C -1.332 175.392 176.870 -0.244 0.000 0.964 29 L CA -0.716 54.060 54.840 -0.107 0.000 0.836 29 L CB 3.925 45.935 42.059 -0.081 0.000 1.384 29 L HN -0.676 7.301 8.230 -0.422 0.000 0.410 30 c N 3.120 121.647 118.600 -0.122 0.000 2.595 30 c HA 0.212 4.700 4.570 -0.403 -0.160 0.384 30 c C -0.380 173.545 174.090 -0.274 0.000 1.289 30 c CA -0.032 56.159 56.329 -0.230 0.000 2.372 30 c CB -0.247 42.218 42.510 -0.076 0.000 2.593 30 c HN 0.446 8.656 8.230 -0.034 0.000 0.639 31 Q N -0.975 118.562 119.800 -0.437 0.000 2.814 31 Q HA 0.426 4.797 4.340 0.051 0.000 0.322 31 Q C -1.607 174.567 176.000 0.290 0.000 0.888 31 Q CA -0.685 55.081 55.803 -0.062 0.000 0.768 31 Q CB 4.687 33.446 28.738 0.035 0.000 1.443 31 Q HN 0.827 8.538 8.270 -0.748 0.110 0.497 32 T N -2.131 112.633 114.554 0.349 0.000 2.944 32 T HA 0.674 5.156 4.350 0.049 -0.102 0.284 32 T C -0.784 174.182 174.700 0.444 0.000 1.010 32 T CA -1.543 60.679 62.100 0.203 0.000 1.025 32 T CB 1.818 70.627 68.868 -0.099 0.000 1.079 32 T HN 0.085 8.492 8.240 0.279 0.000 0.516 33 F N -1.716 118.232 119.950 -0.004 0.000 3.250 33 F HA 0.321 4.802 4.527 -0.076 0.000 0.326 33 F C -2.901 172.878 175.800 -0.036 0.000 1.154 33 F CA -1.079 56.886 58.000 -0.058 0.000 0.870 33 F CB 1.169 40.052 39.000 -0.194 0.000 1.476 33 F HN 0.650 8.979 8.300 0.049 0.000 0.491 34 V N -0.863 118.872 119.914 -0.299 0.000 2.487 34 V HA 0.210 4.027 4.120 -0.506 0.000 0.298 34 V C -2.332 173.594 176.094 -0.280 0.000 1.028 34 V CA -0.669 61.395 62.300 -0.394 0.000 0.860 34 V CB 2.555 34.303 31.823 -0.125 0.000 0.991 34 V HN 0.486 8.806 8.190 0.216 0.000 0.427 35 Y N 7.560 127.575 120.300 -0.475 0.000 2.323 35 Y HA 0.279 4.912 4.550 0.138 0.000 0.331 35 Y C -0.801 175.074 175.900 -0.041 0.000 1.092 35 Y CA -2.074 55.964 58.100 -0.104 0.000 1.150 35 Y CB 2.847 41.260 38.460 -0.078 0.000 1.200 35 Y HN 0.359 8.441 8.280 -0.329 0.000 0.472 36 G N 3.121 111.749 108.800 -0.287 0.000 2.403 36 G HA2 -0.251 3.771 3.960 -0.249 0.000 0.216 36 G HA3 -0.251 3.548 3.960 -0.253 0.010 0.216 36 G C -0.766 173.673 174.900 -0.770 0.000 1.154 36 G CA 1.117 45.973 45.100 -0.407 0.000 0.784 36 G HN 0.276 8.572 8.290 0.170 0.096 0.538 37 G N -3.017 104.713 108.800 -1.784 0.000 2.545 37 G HA2 -0.223 3.408 3.960 -0.547 0.000 0.195 37 G HA3 -0.223 3.032 3.960 -1.175 0.000 0.195 37 G C -1.166 173.464 174.900 -0.451 0.000 1.009 37 G CA -0.285 44.136 45.100 -1.132 0.000 0.703 37 G HN -0.150 6.220 8.290 -3.199 0.000 0.479 38 c N -0.873 117.595 118.600 -0.220 0.000 2.634 38 c HA 0.464 5.154 4.570 0.201 0.000 0.313 38 c C -0.724 173.550 174.090 0.306 0.000 1.198 38 c CA -2.413 53.997 56.329 0.136 0.000 1.605 38 c CB 2.244 44.783 42.510 0.048 0.000 2.196 38 c HN -0.174 7.780 8.230 -0.357 0.061 0.486 39 R N -1.364 119.294 120.500 0.263 0.000 3.267 39 R HA -0.462 3.951 4.340 0.122 0.000 0.254 39 R C -0.651 175.816 176.300 0.278 0.000 0.993 39 R CA 0.455 56.689 56.100 0.223 0.000 0.670 39 R CB -1.888 28.565 30.300 0.255 0.000 1.125 39 R HN 0.671 9.062 8.270 0.202 0.000 0.434 40 A N -1.522 121.432 122.820 0.222 0.000 2.260 40 A HA 0.110 4.580 4.320 0.251 0.000 0.278 40 A C -0.287 177.232 177.584 -0.109 0.000 1.269 40 A CA -0.247 51.809 52.037 0.032 0.000 0.824 40 A CB 1.604 20.346 19.000 -0.430 0.000 1.238 40 A HN -0.128 8.153 8.150 0.218 0.000 0.507 41 K N -3.931 116.386 120.400 -0.138 0.000 2.197 41 K HA 0.213 4.421 4.320 -0.187 0.000 0.247 41 K C 0.160 176.682 176.600 -0.129 0.000 1.077 41 K CA -1.837 54.353 56.287 -0.162 0.000 0.882 41 K CB 1.494 33.896 32.500 -0.165 0.000 1.396 41 K HN 0.055 8.227 8.250 -0.130 0.000 0.482 42 R N -0.871 119.578 120.500 -0.085 0.000 2.075 42 R HA -0.276 3.991 4.340 -0.121 0.000 0.232 42 R C 0.931 177.185 176.300 -0.078 0.000 1.126 42 R CA 2.172 58.233 56.100 -0.065 0.000 0.963 42 R CB 0.549 30.875 30.300 0.044 0.000 0.858 42 R HN 0.253 8.903 8.270 -0.070 -0.422 0.435 43 N N 1.026 119.736 118.700 0.017 0.000 2.416 43 N HA -0.298 4.591 4.740 0.249 0.000 0.291 43 N C -1.577 173.908 175.510 -0.042 0.000 1.257 43 N CA 0.997 54.113 53.050 0.110 0.000 1.043 43 N CB -1.045 37.551 38.487 0.182 0.000 1.441 43 N HN 0.316 9.493 8.380 0.029 -0.780 0.490 44 N N 1.538 120.048 118.700 -0.316 0.000 2.493 44 N HA 0.125 4.919 4.740 0.089 0.000 0.279 44 N C -2.227 172.876 175.510 -0.678 0.000 1.082 44 N CA 0.017 52.921 53.050 -0.242 0.000 0.963 44 N CB 2.411 40.767 38.487 -0.219 0.000 1.627 44 N HN -0.127 7.843 8.380 -0.668 0.009 0.499 45 F N 1.685 121.814 119.950 0.298 0.000 2.692 45 F HA 0.344 4.952 4.527 0.136 0.000 0.320 45 F C -0.832 175.135 175.800 0.279 0.000 1.123 45 F CA -1.065 57.070 58.000 0.225 0.000 0.961 45 F CB 4.356 43.477 39.000 0.202 0.000 1.383 45 F HN 0.640 9.248 8.300 0.512 0.000 0.483 46 K N -1.091 119.532 120.400 0.371 0.000 2.365 46 K HA 0.078 4.619 4.320 0.368 0.000 0.195 46 K C -1.094 175.531 176.600 0.042 0.000 1.079 46 K CA 0.745 57.193 56.287 0.268 0.000 0.979 46 K CB 1.219 33.808 32.500 0.148 0.000 0.929 46 K HN 0.437 8.902 8.250 0.358 0.000 0.523 47 S N -2.951 112.615 115.700 -0.224 0.000 2.595 47 S HA 0.223 3.661 4.470 -1.720 0.000 0.281 47 S C -0.524 173.668 174.600 -0.679 0.000 1.117 47 S CA -1.686 56.023 58.200 -0.818 0.000 0.873 47 S CB 3.046 66.025 63.200 -0.368 0.000 1.108 47 S HN -0.716 7.600 8.310 0.010 0.000 0.477 48 A N 3.052 125.408 122.820 -0.774 0.000 1.930 48 A HA -0.180 4.115 4.320 -0.042 0.000 0.217 48 A C 1.716 179.192 177.584 -0.179 0.000 1.175 48 A CA 3.215 55.131 52.037 -0.203 0.000 0.627 48 A CB -0.783 18.214 19.000 -0.006 0.000 0.815 48 A HN 0.802 8.311 8.150 -1.069 0.000 0.443 49 E N -1.165 118.923 120.200 -0.186 0.000 2.070 49 E HA -0.345 3.940 4.350 -0.109 0.000 0.197 49 E C 2.502 179.009 176.600 -0.155 0.000 1.004 49 E CA 2.850 59.170 56.400 -0.134 0.000 0.805 49 E CB -0.966 28.669 29.700 -0.109 0.000 0.744 49 E HN 0.256 8.468 8.360 -0.231 0.010 0.451 50 D N 0.952 121.256 120.400 -0.162 0.000 2.103 50 D HA -0.285 4.298 4.640 -0.095 0.000 0.190 50 D C 2.379 178.441 176.300 -0.396 0.000 0.997 50 D CA 4.641 58.555 54.000 -0.144 0.000 0.833 50 D CB -0.096 40.709 40.800 0.008 0.000 0.961 50 D HN 0.323 8.520 8.370 -0.172 0.070 0.447 51 c N 0.786 119.014 118.600 -0.619 0.000 2.425 51 c HA -0.395 2.576 4.570 -2.665 0.000 0.277 51 c C 1.650 175.394 174.090 -0.577 0.000 1.280 51 c CA 3.795 59.400 56.329 -1.206 0.000 1.744 51 c CB -1.634 40.474 42.510 -0.671 0.000 1.989 51 c HN -0.235 7.781 8.230 -0.356 0.000 0.491 52 M N 0.988 120.405 119.600 -0.305 0.000 2.099 52 M HA -0.223 4.174 4.480 -0.139 0.000 0.262 52 M C 2.431 178.637 176.300 -0.157 0.000 1.067 52 M CA 1.863 57.060 55.300 -0.172 0.000 1.124 52 M CB -1.536 31.000 32.600 -0.107 0.000 1.353 52 M HN 0.323 8.452 8.290 -0.268 0.000 0.410 53 R N -0.767 119.642 120.500 -0.152 0.000 2.189 53 R HA -0.192 4.103 4.340 -0.075 0.000 0.218 53 R C 1.547 177.797 176.300 -0.084 0.000 1.074 53 R CA 3.050 59.091 56.100 -0.098 0.000 0.991 53 R CB -0.256 29.997 30.300 -0.078 0.000 0.883 53 R HN 0.244 8.412 8.270 -0.170 0.000 0.457 54 T N -0.499 113.971 114.554 -0.139 0.000 2.990 54 T HA 0.115 4.487 4.350 0.037 0.000 0.237 54 T C 0.153 174.938 174.700 0.143 0.000 1.009 54 T CA 2.551 64.644 62.100 -0.011 0.000 1.195 54 T CB 0.999 69.867 68.868 0.001 0.000 0.885 54 T HN -0.295 7.655 8.240 -0.258 0.136 0.424 55 c N 3.139 121.730 118.600 -0.015 0.000 2.541 55 c HA 0.199 4.806 4.570 0.062 0.000 0.284 55 c C 1.943 175.782 174.090 -0.419 0.000 1.341 55 c CA 0.343 56.612 56.329 -0.099 0.000 1.732 55 c CB -0.463 41.952 42.510 -0.159 0.000 2.126 55 c HN -0.253 7.680 8.230 -0.340 0.093 0.505 56 G N 0.182 108.772 108.800 -0.349 0.000 2.701 56 G HA2 -0.360 3.572 3.960 -0.105 0.000 0.215 56 G HA3 -0.360 3.459 3.960 -0.235 0.000 0.215 56 G C 1.217 176.024 174.900 -0.156 0.000 1.297 56 G CA 1.790 46.764 45.100 -0.211 0.000 0.807 56 G HN 0.509 8.492 8.290 -0.325 0.112 0.608 57 G N 1.145 109.881 108.800 -0.106 0.000 3.019 57 G HA2 -0.410 3.506 3.960 -0.073 0.000 0.231 57 G HA3 -0.410 3.516 3.960 -0.057 0.000 0.231 57 G C -1.047 173.821 174.900 -0.054 0.000 1.225 57 G CA 0.722 45.779 45.100 -0.071 0.000 0.845 57 G HN 0.581 8.657 8.290 -0.108 0.149 0.527 58 A N 0.000 122.787 122.820 -0.056 0.000 2.254 58 A HA 0.000 4.308 4.320 -0.021 0.000 0.244 58 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 58 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 58 A HN 0.000 7.977 8.150 -0.081 0.124 0.486