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 1uua_1_A DATA FIRST_RESID 1 DATA SEQUENCE DFcLEPPYTG PcKARIIRYF YNAKAGLcQT FVYGGcRAKR NNFKSAEDcM DATA SEQUENCE RTcGGA 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 D HA 0.000 4.336 4.640 -0.507 0.000 0.175 1 D C 0.000 176.237 176.300 -0.105 0.000 2.045 1 D CA 0.000 53.845 54.000 -0.259 0.000 0.868 1 D CB 0.000 40.702 40.800 -0.164 0.000 0.688 2 F N -3.404 116.607 119.950 0.102 0.000 2.679 2 F HA 0.461 5.185 4.527 0.145 -0.110 0.354 2 F C -1.025 174.887 175.800 0.186 0.000 1.423 2 F CA -2.826 55.277 58.000 0.172 0.000 1.141 2 F CB -1.539 37.603 39.000 0.237 0.000 1.168 2 F HN -0.072 7.819 8.300 -0.682 0.000 0.530 3 c N 0.326 119.079 118.600 0.255 0.000 2.638 3 c HA 0.237 4.907 4.570 0.165 0.000 0.470 3 c C -0.645 173.541 174.090 0.161 0.000 1.382 3 c CA 0.298 56.707 56.329 0.132 0.000 2.604 3 c CB 2.522 44.998 42.510 -0.056 0.000 2.937 3 c HN 0.059 8.378 8.230 0.148 0.000 0.556 4 L N -5.279 116.017 121.223 0.121 0.000 2.667 4 L HA 0.407 4.867 4.340 0.201 0.000 0.232 4 L C -0.175 176.781 176.870 0.143 0.000 1.138 4 L CA 0.127 55.051 54.840 0.140 0.000 0.921 4 L CB -0.228 41.877 42.059 0.078 0.000 1.180 4 L HN -0.562 7.713 8.230 0.075 0.000 0.487 5 E N 0.219 120.514 120.200 0.158 0.000 2.301 5 E HA 0.258 4.660 4.350 0.087 0.000 0.275 5 E C -1.939 174.737 176.600 0.126 0.000 1.030 5 E CA -2.688 53.785 56.400 0.122 0.000 0.852 5 E CB 0.333 30.100 29.700 0.112 0.000 1.060 5 E HN -0.283 8.115 8.360 0.185 0.074 0.401 6 P HA 0.236 4.624 4.420 -0.054 0.000 0.276 6 P C -2.030 175.112 177.300 -0.264 0.000 1.244 6 P CA -1.569 61.480 63.100 -0.086 0.000 0.801 6 P CB -0.359 31.310 31.700 -0.053 0.000 1.006 7 P HA -0.091 3.951 4.420 -0.630 0.000 0.269 7 P C -1.079 176.121 177.300 -0.166 0.000 1.209 7 P CA -0.020 62.668 63.100 -0.687 0.000 0.776 7 P CB 1.100 32.030 31.700 -1.283 0.000 0.876 8 Y N 2.392 122.610 120.300 -0.136 0.000 2.839 8 Y HA 0.139 4.650 4.550 -0.066 0.000 0.361 8 Y C 0.058 175.958 175.900 -0.001 0.000 1.008 8 Y CA -2.276 55.797 58.100 -0.045 0.000 1.534 8 Y CB -0.235 38.222 38.460 -0.006 0.000 1.395 8 Y HN 0.247 8.588 8.280 0.102 0.000 0.534 9 T N 1.851 116.363 114.554 -0.070 0.000 2.665 9 T HA -0.237 4.091 4.350 -0.036 0.000 0.268 9 T C 0.923 175.478 174.700 -0.241 0.000 1.035 9 T CA 2.562 64.610 62.100 -0.087 0.000 1.151 9 T CB 0.308 69.178 68.868 0.004 0.000 0.862 9 T HN -0.293 7.844 8.240 -0.040 0.079 0.438 10 G N 0.766 109.416 108.800 -0.251 0.000 2.578 10 G HA2 -0.279 3.435 3.960 -0.410 0.000 0.284 10 G HA3 -0.279 3.581 3.960 -0.167 0.000 0.284 10 G C -2.254 172.550 174.900 -0.160 0.000 1.283 10 G CA 0.096 45.044 45.100 -0.253 0.000 0.944 10 G HN 0.150 8.336 8.290 -0.174 0.000 0.558 11 P HA 0.159 4.534 4.420 -0.075 0.000 0.256 11 P C -1.724 175.516 177.300 -0.100 0.000 1.384 11 P CA -0.283 62.760 63.100 -0.095 0.000 0.879 11 P CB 0.007 31.663 31.700 -0.072 0.000 1.403 12 c N 0.234 118.753 118.600 -0.136 0.000 2.516 12 c HA 0.162 4.673 4.570 -0.098 0.000 0.338 12 c C -1.904 172.102 174.090 -0.140 0.000 1.132 12 c CA 0.273 56.525 56.329 -0.129 0.000 1.310 12 c CB 0.408 42.834 42.510 -0.140 0.000 1.898 12 c HN -0.479 7.548 8.230 -0.175 0.098 0.452 13 K N 5.380 125.717 120.400 -0.106 0.000 2.535 13 K HA 0.043 4.286 4.320 -0.130 0.000 0.310 13 K C -1.214 175.347 176.600 -0.065 0.000 1.178 13 K CA 0.216 56.445 56.287 -0.096 0.000 1.052 13 K CB 1.626 34.086 32.500 -0.068 0.000 1.364 13 K HN 0.221 8.419 8.250 -0.087 0.000 0.475 14 A N 4.375 127.158 122.820 -0.062 0.000 2.911 14 A HA 0.181 4.479 4.320 -0.037 0.000 0.202 14 A C -0.503 177.064 177.584 -0.028 0.000 2.026 14 A CA 0.292 52.305 52.037 -0.039 0.000 0.923 14 A CB 0.817 19.797 19.000 -0.033 0.000 1.859 14 A HN 0.192 8.294 8.150 -0.079 0.000 0.782 15 R N -0.770 119.719 120.500 -0.018 0.000 3.534 15 R HA 0.021 4.351 4.340 -0.017 0.000 0.312 15 R C -1.071 175.223 176.300 -0.010 0.000 1.419 15 R CA -0.258 55.833 56.100 -0.014 0.000 1.262 15 R CB -1.953 28.342 30.300 -0.010 0.000 1.437 15 R HN 0.022 8.283 8.270 -0.015 0.000 0.627 16 I N 2.239 122.803 120.570 -0.010 0.000 2.537 16 I HA 0.124 4.292 4.170 -0.004 0.000 0.276 16 I C -1.800 174.296 176.117 -0.035 0.000 1.063 16 I CA -1.259 60.040 61.300 -0.002 0.000 1.144 16 I CB 1.295 39.318 38.000 0.038 0.000 1.252 16 I HN -0.024 8.102 8.210 -0.017 0.075 0.480 17 I N 6.159 126.695 120.570 -0.057 0.000 2.575 17 I HA -0.122 4.114 4.170 -0.184 -0.177 0.285 17 I C -0.833 175.209 176.117 -0.126 0.000 1.085 17 I CA 1.175 62.402 61.300 -0.121 0.000 1.403 17 I CB 0.239 38.183 38.000 -0.092 0.000 1.409 17 I HN 0.278 8.467 8.210 -0.035 0.000 0.557 18 R N 4.219 124.561 120.500 -0.263 0.000 3.212 18 R HA 0.297 4.711 4.340 0.123 0.000 0.240 18 R C -1.407 174.922 176.300 0.048 0.000 1.470 18 R CA -1.899 54.139 56.100 -0.103 0.000 1.041 18 R CB 4.410 34.530 30.300 -0.301 0.000 1.494 18 R HN 1.159 8.993 8.270 -0.438 0.174 0.502 19 Y N -4.489 115.954 120.300 0.239 0.000 2.512 19 Y HA 0.560 5.597 4.550 0.497 -0.189 0.348 19 Y C -1.501 174.863 175.900 0.774 0.000 0.990 19 Y CA -1.609 56.768 58.100 0.461 0.000 1.033 19 Y CB 4.466 43.066 38.460 0.234 0.000 1.259 19 Y HN 0.747 9.243 8.280 0.518 0.095 0.461 20 F N -1.702 118.577 119.950 0.548 0.000 2.591 20 F HA 0.494 5.265 4.527 0.407 0.000 0.309 20 F C -2.896 173.009 175.800 0.175 0.000 1.098 20 F CA -1.785 56.391 58.000 0.294 0.000 0.937 20 F CB 3.399 42.299 39.000 -0.166 0.000 1.250 20 F HN 0.571 9.126 8.300 0.424 0.000 0.447 21 Y N 3.488 123.750 120.300 -0.063 0.000 2.393 21 Y HA 0.002 4.540 4.550 -0.270 -0.150 0.338 21 Y C -0.927 174.867 175.900 -0.177 0.000 1.029 21 Y CA -0.243 57.745 58.100 -0.186 0.000 1.239 21 Y CB 0.912 39.310 38.460 -0.103 0.000 1.170 21 Y HN 0.210 8.701 8.280 0.353 0.000 0.515 22 N N 8.463 126.886 118.700 -0.461 0.000 2.558 22 N HA 0.132 4.916 4.740 0.074 0.000 0.233 22 N C -0.273 175.195 175.510 -0.070 0.000 1.038 22 N CA -1.226 51.711 53.050 -0.189 0.000 0.934 22 N CB -0.810 37.503 38.487 -0.289 0.000 1.175 22 N HN 0.186 8.092 8.380 -0.791 0.000 0.512 23 A N 3.369 126.317 122.820 0.214 0.000 2.194 23 A HA -0.320 4.305 4.320 0.507 0.000 0.220 23 A C 0.025 177.677 177.584 0.112 0.000 1.162 23 A CA 2.517 54.711 52.037 0.261 0.000 0.674 23 A CB -0.300 18.819 19.000 0.198 0.000 0.789 23 A HN 0.170 8.483 8.150 0.271 0.000 0.470 24 K N -4.419 116.008 120.400 0.045 0.000 2.308 24 K HA 0.021 4.359 4.320 0.031 0.000 0.197 24 K C 0.191 176.777 176.600 -0.024 0.000 1.049 24 K CA 0.695 56.993 56.287 0.019 0.000 0.991 24 K CB -0.468 32.047 32.500 0.025 0.000 0.836 24 K HN -0.376 7.825 8.250 0.040 0.073 0.500 25 A N -1.951 120.820 122.820 -0.083 0.000 1.911 25 A HA 0.085 4.357 4.320 -0.080 0.000 0.212 25 A C 0.809 178.302 177.584 -0.151 0.000 1.189 25 A CA 1.019 52.981 52.037 -0.125 0.000 0.639 25 A CB 1.060 19.952 19.000 -0.181 0.000 0.839 25 A HN -0.106 7.867 8.150 -0.101 0.116 0.449 26 G N -3.948 104.707 108.800 -0.242 0.000 2.211 26 G HA2 -0.225 3.668 3.960 -0.111 0.000 0.201 26 G HA3 -0.225 3.694 3.960 -0.068 0.000 0.201 26 G C -1.264 173.381 174.900 -0.425 0.000 0.997 26 G CA -0.039 44.937 45.100 -0.206 0.000 0.652 26 G HN 0.032 8.130 8.290 -0.320 0.000 0.500 27 L N -8.035 112.802 121.223 -0.643 0.000 2.389 27 L HA 0.596 4.583 4.340 -0.588 0.000 0.249 27 L C -1.533 174.898 176.870 -0.732 0.000 1.083 27 L CA -2.991 51.489 54.840 -0.600 0.000 0.876 27 L CB 1.318 43.227 42.059 -0.249 0.000 1.489 27 L HN -0.672 7.159 8.230 -0.571 0.057 0.412 28 c N 0.414 118.791 118.600 -0.370 0.000 2.227 28 c HA 0.306 4.746 4.570 -0.424 -0.124 0.333 28 c C -0.055 173.960 174.090 -0.125 0.000 1.145 28 c CA -0.162 56.036 56.329 -0.217 0.000 1.643 28 c CB -2.075 40.481 42.510 0.078 0.000 2.185 28 c HN 0.532 8.641 8.230 -0.202 0.000 0.497 29 Q N 6.890 126.442 119.800 -0.413 0.000 2.340 29 Q HA 0.067 4.299 4.340 -0.179 0.000 0.249 29 Q C -0.349 175.588 176.000 -0.106 0.000 0.957 29 Q CA -0.333 55.305 55.803 -0.275 0.000 0.882 29 Q CB 2.473 31.020 28.738 -0.320 0.000 1.235 29 Q HN -0.116 7.930 8.270 -0.768 -0.237 0.439 30 T N 1.710 116.150 114.554 -0.191 0.000 2.779 30 T HA 0.450 4.753 4.350 -0.470 -0.235 0.296 30 T C -0.392 174.390 174.700 0.135 0.000 0.938 30 T CA -1.008 60.928 62.100 -0.274 0.000 1.119 30 T CB -0.398 68.189 68.868 -0.467 0.000 0.891 30 T HN -0.036 8.085 8.240 -0.199 0.000 0.526 31 F N 3.524 123.501 119.950 0.045 0.000 2.599 31 F HA 0.348 4.913 4.527 0.063 0.000 0.311 31 F C -2.688 173.163 175.800 0.084 0.000 1.076 31 F CA -2.364 55.699 58.000 0.105 0.000 0.937 31 F CB 2.224 41.335 39.000 0.186 0.000 1.282 31 F HN 0.540 8.853 8.300 0.229 0.125 0.460 32 V N 0.584 120.373 119.914 -0.208 0.000 3.133 32 V HA -0.081 4.090 4.120 -0.246 -0.199 0.305 32 V C -1.731 174.146 176.094 -0.362 0.000 1.084 32 V CA -0.553 61.596 62.300 -0.253 0.000 1.089 32 V CB 0.283 32.062 31.823 -0.072 0.000 1.073 32 V HN 0.280 8.492 8.190 0.038 0.000 0.477 33 Y N 2.402 122.510 120.300 -0.320 0.000 2.468 33 Y HA 0.183 4.620 4.550 -0.189 0.000 0.342 33 Y C -1.673 174.169 175.900 -0.096 0.000 1.021 33 Y CA -1.156 56.819 58.100 -0.209 0.000 1.079 33 Y CB 3.961 42.309 38.460 -0.188 0.000 1.226 33 Y HN 0.885 9.026 8.280 -0.048 0.111 0.460 34 G N 1.500 109.913 108.800 -0.645 0.000 2.453 34 G HA2 0.176 3.927 3.960 -0.348 0.000 0.323 34 G HA3 0.176 3.975 3.960 -0.269 0.000 0.323 34 G C -1.867 172.694 174.900 -0.565 0.000 1.198 34 G CA -1.419 43.408 45.100 -0.455 0.000 0.959 34 G HN -0.020 7.702 8.290 -0.948 0.000 0.482 35 G N -2.700 105.936 108.800 -0.273 0.000 2.796 35 G HA2 -0.104 3.798 3.960 -0.096 0.000 0.210 35 G HA3 -0.104 3.741 3.960 -0.192 0.000 0.210 35 G C 0.783 175.606 174.900 -0.129 0.000 1.146 35 G CA 0.804 45.800 45.100 -0.172 0.000 0.779 35 G HN 0.215 8.388 8.290 -0.195 0.000 0.535 36 c N -1.472 117.046 118.600 -0.138 0.000 2.504 36 c HA 0.222 4.752 4.570 -0.067 0.000 0.279 36 c C 1.158 175.192 174.090 -0.094 0.000 1.358 36 c CA 0.289 56.560 56.329 -0.097 0.000 1.747 36 c CB -0.075 42.381 42.510 -0.090 0.000 2.037 36 c HN -0.002 8.089 8.230 -0.166 0.039 0.503 37 R N 0.644 121.055 120.500 -0.149 0.000 2.015 37 R HA 0.010 4.332 4.340 -0.030 0.000 0.212 37 R C -0.284 175.994 176.300 -0.038 0.000 1.304 37 R CA -0.184 55.853 56.100 -0.105 0.000 1.040 37 R CB 0.220 30.350 30.300 -0.283 0.000 0.915 37 R HN -0.160 7.987 8.270 -0.205 0.000 0.465 38 A N -0.577 122.148 122.820 -0.158 0.000 1.446 38 A HA -0.236 3.918 4.320 -0.276 0.000 0.246 38 A C -0.883 176.782 177.584 0.136 0.000 0.985 38 A CA 0.877 52.846 52.037 -0.114 0.000 0.553 38 A CB -0.658 18.272 19.000 -0.116 0.000 1.493 38 A HN 0.099 8.077 8.150 -0.286 0.000 0.195 39 K N 3.352 123.896 120.400 0.240 0.000 2.197 39 K HA 0.266 4.681 4.320 0.158 0.000 0.247 39 K C 0.645 177.353 176.600 0.180 0.000 1.077 39 K CA -1.802 54.609 56.287 0.208 0.000 0.882 39 K CB 2.488 35.120 32.500 0.219 0.000 1.396 39 K HN 0.024 8.462 8.250 0.313 0.000 0.482 40 R N -2.094 118.485 120.500 0.132 0.000 2.062 40 R HA -0.189 4.150 4.340 -0.002 0.000 0.226 40 R C 0.800 177.106 176.300 0.010 0.000 1.125 40 R CA 2.100 58.243 56.100 0.072 0.000 0.966 40 R CB 0.125 30.534 30.300 0.182 0.000 0.861 40 R HN 0.163 8.510 8.270 0.129 0.000 0.433 41 N N 0.189 118.999 118.700 0.183 0.000 2.670 41 N HA -0.187 4.723 4.740 0.282 0.000 0.296 41 N C -1.875 173.810 175.510 0.293 0.000 1.216 41 N CA 0.212 53.425 53.050 0.272 0.000 1.123 41 N CB -0.546 38.134 38.487 0.323 0.000 1.459 41 N HN 0.042 8.549 8.380 0.212 0.000 0.509 42 N N 0.699 119.489 118.700 0.150 0.000 2.455 42 N HA 0.225 5.362 4.740 0.662 0.000 0.285 42 N C -1.612 173.857 175.510 -0.068 0.000 1.080 42 N CA 0.229 53.460 53.050 0.302 0.000 0.932 42 N CB 3.265 41.933 38.487 0.302 0.000 1.610 42 N HN -0.317 7.910 8.380 -0.195 0.036 0.493 43 F N 2.059 122.136 119.950 0.211 0.000 2.540 43 F HA 0.257 4.773 4.527 -0.018 0.000 0.317 43 F C -0.406 175.458 175.800 0.107 0.000 1.104 43 F CA -1.131 56.924 58.000 0.092 0.000 0.913 43 F CB 3.751 42.819 39.000 0.113 0.000 1.170 43 F HN 0.641 9.382 8.300 0.735 0.000 0.450 44 K N 2.958 123.428 120.400 0.116 0.000 2.137 44 K HA -0.162 4.226 4.320 0.113 0.000 0.202 44 K C -0.524 176.064 176.600 -0.019 0.000 1.052 44 K CA 1.399 57.723 56.287 0.061 0.000 0.961 44 K CB 0.753 33.225 32.500 -0.047 0.000 0.741 44 K HN 0.411 8.678 8.250 0.029 0.000 0.452 45 S N -2.558 113.089 115.700 -0.087 0.000 2.472 45 S HA 0.171 4.296 4.470 -0.575 0.000 0.303 45 S C -0.409 173.995 174.600 -0.327 0.000 1.099 45 S CA -2.146 55.868 58.200 -0.311 0.000 1.077 45 S CB 2.655 65.763 63.200 -0.153 0.000 1.031 45 S HN -0.739 7.592 8.310 0.035 0.000 0.487 46 A N 6.231 128.685 122.820 -0.610 0.000 1.972 46 A HA -0.270 3.959 4.320 -0.152 0.000 0.219 46 A C 1.788 179.297 177.584 -0.126 0.000 1.169 46 A CA 3.076 54.937 52.037 -0.293 0.000 0.635 46 A CB -0.592 18.272 19.000 -0.226 0.000 0.810 46 A HN 0.844 8.447 8.150 -0.912 0.000 0.446 47 E N -0.958 119.167 120.200 -0.125 0.000 2.017 47 E HA -0.345 3.977 4.350 -0.047 0.000 0.193 47 E C 1.852 178.427 176.600 -0.042 0.000 0.997 47 E CA 3.828 60.190 56.400 -0.063 0.000 0.804 47 E CB -1.171 28.496 29.700 -0.055 0.000 0.757 47 E HN 0.427 8.654 8.360 -0.179 0.026 0.448 48 D N -1.406 118.985 120.400 -0.016 0.000 2.264 48 D HA -0.166 4.498 4.640 0.040 0.000 0.208 48 D C 2.081 178.373 176.300 -0.014 0.000 0.966 48 D CA 3.085 57.117 54.000 0.054 0.000 0.864 48 D CB -0.556 40.324 40.800 0.134 0.000 0.933 48 D HN 0.214 8.566 8.370 -0.029 0.000 0.499 49 c N 1.194 119.707 118.600 -0.146 0.000 2.462 49 c HA -0.363 3.106 4.570 -1.835 0.000 0.278 49 c C 1.654 175.453 174.090 -0.484 0.000 1.253 49 c CA 3.510 59.457 56.329 -0.638 0.000 1.713 49 c CB -1.264 41.127 42.510 -0.198 0.000 2.049 49 c HN -0.045 8.017 8.230 -0.061 0.131 0.477 50 M N -0.733 118.782 119.600 -0.141 0.000 2.254 50 M HA -0.302 4.134 4.480 -0.073 0.000 0.265 50 M C 2.587 178.813 176.300 -0.123 0.000 1.066 50 M CA 3.527 58.797 55.300 -0.050 0.000 1.123 50 M CB -0.024 32.638 32.600 0.103 0.000 1.388 50 M HN -0.051 8.189 8.290 -0.084 0.000 0.425 51 R N -0.569 119.877 120.500 -0.091 0.000 2.090 51 R HA -0.162 4.152 4.340 -0.044 0.000 0.228 51 R C 1.572 177.851 176.300 -0.034 0.000 1.110 51 R CA 2.921 58.992 56.100 -0.048 0.000 0.973 51 R CB -0.078 30.213 30.300 -0.014 0.000 0.869 51 R HN -0.136 8.081 8.270 -0.087 0.000 0.440 52 T N -1.493 113.039 114.554 -0.036 0.000 3.009 52 T HA 0.013 4.434 4.350 0.119 0.000 0.258 52 T C 0.713 175.464 174.700 0.084 0.000 1.063 52 T CA 2.757 64.916 62.100 0.098 0.000 1.139 52 T CB 0.699 69.766 68.868 0.332 0.000 0.890 52 T HN -0.192 7.883 8.240 -0.106 0.102 0.471 53 c N 0.633 119.150 118.600 -0.139 0.000 2.564 53 c HA 0.236 4.847 4.570 0.068 0.000 0.281 53 c C 0.732 174.667 174.090 -0.259 0.000 1.314 53 c CA 0.461 56.703 56.329 -0.146 0.000 1.706 53 c CB 0.223 42.557 42.510 -0.293 0.000 2.109 53 c HN -0.154 7.889 8.230 -0.312 0.000 0.502 54 G N 0.807 109.388 108.800 -0.364 0.000 2.756 54 G HA2 0.223 3.940 3.960 -0.399 0.000 0.203 54 G HA3 0.223 3.996 3.960 -0.312 0.000 0.203 54 G C -0.381 174.428 174.900 -0.151 0.000 2.015 54 G CA -0.260 44.648 45.100 -0.319 0.000 0.835 54 G HN -0.189 7.765 8.290 -0.374 0.112 0.648 55 G N 0.668 109.405 108.800 -0.106 0.000 2.799 55 G HA2 -0.174 3.757 3.960 -0.049 0.000 0.200 55 G HA3 -0.174 3.761 3.960 -0.042 0.000 0.200 55 G C -1.594 173.286 174.900 -0.033 0.000 1.206 55 G CA -0.566 44.501 45.100 -0.054 0.000 0.827 55 G HN -0.344 7.879 8.290 -0.111 0.000 0.511 56 A N 0.000 122.799 122.820 -0.035 0.000 0.000 56 A HA 0.000 4.309 4.320 -0.018 0.000 0.000 56 A CA 0.000 52.027 52.037 -0.017 0.000 0.000 56 A CB 0.000 18.998 19.000 -0.003 0.000 0.000 56 A HN 0.000 8.119 8.150 -0.052 0.000 0.000