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 2f8b_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSHMAEPQRH KILCVCCKCD GRIELTVESS AEDLRTLQQL FLSTLSFVCP DATA SEQUENCE WCATNQ 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 3.973 3.960 0.021 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 S N 0.023 115.747 115.700 0.040 0.000 2.715 2 S HA 0.317 4.812 4.470 0.042 0.000 0.307 2 S C -0.913 173.762 174.600 0.125 0.000 1.119 2 S CA -0.221 58.014 58.200 0.058 0.000 0.937 2 S CB 2.346 65.575 63.200 0.048 0.000 1.150 2 S HN 0.261 8.600 8.310 0.048 0.000 0.521 3 H N -0.352 118.716 119.070 -0.004 0.000 1.452 3 H HA -0.284 4.270 4.556 -0.003 0.000 0.090 3 H C -2.175 173.150 175.328 -0.006 0.000 2.756 3 H CA 1.860 57.906 56.048 -0.004 0.000 1.901 3 H CB -0.144 29.616 29.762 -0.003 0.000 2.257 3 H HN 0.613 8.969 8.280 0.126 0.000 0.961 4 M N -0.690 118.723 119.600 -0.311 0.000 3.213 4 M HA 0.099 4.673 4.480 -0.089 -0.147 0.278 4 M C -1.527 174.697 176.300 -0.127 0.000 1.332 4 M CA 0.072 55.253 55.300 -0.198 0.000 0.810 4 M CB 2.144 34.603 32.600 -0.235 0.000 1.676 4 M HN -0.077 7.828 8.290 -0.641 0.000 0.463 5 A N -0.246 122.528 122.820 -0.077 0.000 2.648 5 A HA -0.140 4.162 4.320 -0.031 0.000 0.297 5 A C -1.421 176.172 177.584 0.015 0.000 1.467 5 A CA 0.702 52.723 52.037 -0.027 0.000 0.731 5 A CB -1.536 17.450 19.000 -0.024 0.000 1.085 5 A HN 0.023 8.125 8.150 -0.080 0.000 0.437 6 E N -0.465 119.734 120.200 -0.002 0.000 2.242 6 E HA 0.178 4.550 4.350 0.036 0.000 0.275 6 E C -1.038 175.550 176.600 -0.019 0.000 1.002 6 E CA -2.950 53.454 56.400 0.006 0.000 0.841 6 E CB 0.902 30.600 29.700 -0.004 0.000 1.109 6 E HN -0.122 8.224 8.360 -0.025 0.000 0.394 7 P HA 0.124 4.632 4.420 0.146 0.000 0.225 7 P C -2.068 175.179 177.300 -0.089 0.000 1.768 7 P CA 0.207 63.349 63.100 0.069 0.000 0.943 7 P CB -0.918 30.852 31.700 0.117 0.000 1.936 8 Q N -0.198 119.362 119.800 -0.401 0.000 2.599 8 Q HA 0.190 4.254 4.340 -0.562 -0.060 0.229 8 Q C 0.056 175.505 176.000 -0.919 0.000 0.800 8 Q CA 0.302 55.756 55.803 -0.582 0.000 0.937 8 Q CB 1.798 30.398 28.738 -0.230 0.000 1.285 8 Q HN 0.415 8.430 8.270 -0.279 0.088 0.600 9 R N 2.772 122.971 120.500 -0.501 0.000 2.540 9 R HA -0.211 4.001 4.340 -0.214 0.000 0.317 9 R C -0.138 176.065 176.300 -0.162 0.000 1.233 9 R CA 0.748 56.688 56.100 -0.267 0.000 1.003 9 R CB -1.106 29.120 30.300 -0.123 0.000 1.034 9 R HN -0.477 7.597 8.270 -0.327 0.000 0.483 10 H N 5.581 124.628 119.070 -0.038 0.000 2.869 10 H HA 0.323 4.853 4.556 -0.043 0.000 0.342 10 H C -1.671 173.615 175.328 -0.069 0.000 1.250 10 H CA -1.618 54.401 56.048 -0.048 0.000 1.217 10 H CB 3.860 33.596 29.762 -0.043 0.000 1.917 10 H HN 0.289 8.404 8.280 -0.107 0.100 0.586 11 K N 0.213 120.650 120.400 0.061 0.000 2.705 11 K HA 0.357 4.849 4.320 -0.063 -0.210 0.238 11 K C -0.870 175.681 176.600 -0.081 0.000 0.996 11 K CA -0.325 55.941 56.287 -0.035 0.000 1.007 11 K CB 1.228 33.710 32.500 -0.030 0.000 1.206 11 K HN 0.291 8.581 8.250 0.066 0.000 0.488 12 I N 5.222 125.709 120.570 -0.138 0.000 2.278 12 I HA -0.076 4.006 4.170 -0.147 0.000 0.296 12 I C -0.894 175.109 176.117 -0.190 0.000 1.121 12 I CA -0.604 60.583 61.300 -0.189 0.000 1.267 12 I CB -0.052 37.767 38.000 -0.301 0.000 1.447 12 I HN 0.822 8.845 8.210 -0.157 0.093 0.509 13 L N 8.486 129.633 121.223 -0.127 0.000 2.565 13 L HA -0.064 4.382 4.340 -0.108 -0.170 0.275 13 L C -0.503 176.313 176.870 -0.090 0.000 1.137 13 L CA 1.106 55.887 54.840 -0.098 0.000 0.915 13 L CB 0.056 42.078 42.059 -0.061 0.000 1.232 13 L HN 0.220 8.387 8.230 -0.105 0.000 0.473 14 C N 6.771 126.018 119.300 -0.089 0.000 2.924 14 C HA 0.510 4.972 4.460 0.003 0.000 0.399 14 C C -1.816 173.197 174.990 0.038 0.000 1.795 14 C CA -2.181 56.827 59.018 -0.016 0.000 1.685 14 C CB 4.094 31.822 27.740 -0.020 0.000 2.218 14 C HN 1.004 9.168 8.230 -0.110 0.000 0.474 15 V N -4.009 115.965 119.914 0.101 0.000 2.914 15 V HA 0.584 4.927 4.120 0.091 -0.168 0.314 15 V C -1.721 174.470 176.094 0.161 0.000 1.084 15 V CA -3.023 59.342 62.300 0.109 0.000 0.963 15 V CB 2.446 34.322 31.823 0.088 0.000 1.025 15 V HN 0.063 8.342 8.190 0.150 0.000 0.432 16 C N 1.966 121.359 119.300 0.156 0.000 2.632 16 C HA 0.153 4.945 4.460 0.225 -0.197 0.415 16 C C 1.831 176.886 174.990 0.110 0.000 1.332 16 C CA -0.253 58.865 59.018 0.166 0.000 1.874 16 C CB -1.213 26.620 27.740 0.156 0.000 2.596 16 C HN 0.464 8.666 8.230 0.137 0.110 0.590 17 C N 8.493 127.848 119.300 0.092 0.000 2.403 17 C HA -0.322 4.169 4.460 0.053 0.000 0.282 17 C C 0.782 175.782 174.990 0.017 0.000 1.297 17 C CA 2.769 61.814 59.018 0.045 0.000 1.785 17 C CB -0.138 27.612 27.740 0.018 0.000 1.963 17 C HN 0.560 8.862 8.230 0.119 0.000 0.507 18 K N -2.841 117.560 120.400 0.001 0.000 2.511 18 K HA 0.118 4.422 4.320 -0.025 0.000 0.209 18 K C -0.017 176.554 176.600 -0.048 0.000 1.301 18 K CA 0.535 56.800 56.287 -0.035 0.000 0.967 18 K CB 0.550 33.008 32.500 -0.071 0.000 1.109 18 K HN -0.185 8.039 8.250 0.010 0.031 0.561 19 C N 0.166 119.449 119.300 -0.028 0.000 2.514 19 C HA 0.160 4.605 4.460 -0.026 0.000 0.271 19 C C 0.221 175.257 174.990 0.076 0.000 1.399 19 C CA 0.033 59.062 59.018 0.019 0.000 1.765 19 C CB -0.803 27.003 27.740 0.109 0.000 1.893 19 C HN -0.413 7.818 8.230 0.001 0.000 0.531 20 D N 0.909 121.347 120.400 0.064 0.000 2.701 20 D HA -0.355 4.433 4.640 0.066 -0.108 0.235 20 D C -1.123 175.227 176.300 0.084 0.000 1.155 20 D CA 1.035 55.075 54.000 0.067 0.000 0.649 20 D CB -1.252 39.577 40.800 0.048 0.000 1.050 20 D HN -0.179 8.184 8.370 0.053 0.038 0.425 21 G N -3.775 105.090 108.800 0.109 0.000 2.519 21 G HA2 0.129 4.145 3.960 0.093 0.000 0.307 21 G HA3 0.129 4.184 3.960 0.157 0.000 0.307 21 G C -1.859 173.102 174.900 0.101 0.000 1.266 21 G CA -1.102 44.068 45.100 0.116 0.000 0.970 21 G HN -0.808 7.551 8.290 0.117 0.001 0.481 22 R N 3.789 124.332 120.500 0.071 0.000 2.483 22 R HA -0.138 4.365 4.340 0.039 -0.140 0.329 22 R C -0.806 175.519 176.300 0.041 0.000 0.961 22 R CA 0.695 56.821 56.100 0.043 0.000 1.041 22 R CB -0.480 29.834 30.300 0.023 0.000 0.930 22 R HN 0.306 8.615 8.270 0.065 0.000 0.413 23 I N 8.067 128.653 120.570 0.026 0.000 2.355 23 I HA 0.127 4.296 4.170 -0.002 0.000 0.288 23 I C -1.677 174.387 176.117 -0.090 0.000 0.999 23 I CA -0.868 60.421 61.300 -0.018 0.000 1.163 23 I CB 1.815 39.807 38.000 -0.013 0.000 1.316 23 I HN 0.769 8.875 8.210 0.023 0.118 0.454 24 E N 8.926 129.069 120.200 -0.094 0.000 1.861 24 E HA 0.100 4.383 4.350 -0.111 0.000 0.263 24 E C -0.568 175.926 176.600 -0.175 0.000 1.137 24 E CA -1.576 54.756 56.400 -0.113 0.000 0.944 24 E CB -0.344 29.313 29.700 -0.071 0.000 1.092 24 E HN 0.531 8.849 8.360 -0.069 0.000 0.420 25 L N 7.953 129.019 121.223 -0.261 0.000 2.536 25 L HA -0.019 4.033 4.340 -0.480 0.000 0.282 25 L C -0.707 176.024 176.870 -0.232 0.000 1.147 25 L CA -0.423 54.188 54.840 -0.383 0.000 0.936 25 L CB -1.059 40.683 42.059 -0.528 0.000 1.279 25 L HN 0.422 8.412 8.230 -0.248 0.091 0.461 26 T N 7.637 122.088 114.554 -0.172 0.000 2.987 26 T HA 0.237 4.751 4.350 -0.075 -0.209 0.288 26 T C -0.483 174.171 174.700 -0.077 0.000 0.981 26 T CA 0.463 62.506 62.100 -0.094 0.000 1.031 26 T CB -0.304 68.524 68.868 -0.066 0.000 0.976 26 T HN -0.034 8.093 8.240 -0.189 0.000 0.612 27 V N 3.750 123.625 119.914 -0.065 0.000 2.555 27 V HA 0.530 4.635 4.120 -0.025 0.000 0.302 27 V C -1.680 174.391 176.094 -0.039 0.000 1.038 27 V CA -2.982 59.295 62.300 -0.038 0.000 0.887 27 V CB 3.590 35.391 31.823 -0.036 0.000 0.991 27 V HN 0.201 8.358 8.190 -0.055 0.000 0.434 28 E N 8.360 128.528 120.200 -0.053 0.000 2.173 28 E HA 0.429 4.786 4.350 -0.196 -0.125 0.249 28 E C -1.322 175.214 176.600 -0.106 0.000 0.923 28 E CA -0.807 55.522 56.400 -0.118 0.000 0.754 28 E CB 0.355 29.997 29.700 -0.096 0.000 1.177 28 E HN 0.411 8.754 8.360 -0.030 0.000 0.430 29 S N 2.948 118.572 115.700 -0.127 0.000 2.587 29 S HA 0.239 4.672 4.470 -0.061 0.000 0.269 29 S C -1.590 173.015 174.600 0.008 0.000 1.154 29 S CA -1.351 56.820 58.200 -0.050 0.000 0.824 29 S CB 1.796 65.003 63.200 0.012 0.000 1.118 29 S HN 0.455 8.569 8.310 -0.230 0.057 0.462 30 S N 2.152 117.880 115.700 0.046 0.000 2.558 30 S HA 0.037 4.826 4.470 0.170 -0.217 0.287 30 S C 1.409 176.117 174.600 0.179 0.000 1.321 30 S CA 1.463 59.737 58.200 0.124 0.000 1.048 30 S CB 0.544 63.785 63.200 0.068 0.000 0.844 30 S HN 0.281 8.604 8.310 0.021 0.000 0.512 31 A N 4.243 127.175 122.820 0.186 0.000 1.948 31 A HA -0.383 3.962 4.320 0.042 0.000 0.220 31 A C 1.399 179.003 177.584 0.033 0.000 1.177 31 A CA 3.435 55.504 52.037 0.052 0.000 0.636 31 A CB -0.299 18.667 19.000 -0.056 0.000 0.815 31 A HN 0.907 9.190 8.150 0.222 0.000 0.449 32 E N -2.710 117.512 120.200 0.038 0.000 2.299 32 E HA -0.266 4.093 4.350 0.015 0.000 0.193 32 E C 1.331 177.952 176.600 0.036 0.000 0.998 32 E CA 1.883 58.299 56.400 0.027 0.000 0.851 32 E CB -0.025 29.689 29.700 0.022 0.000 0.795 32 E HN -0.123 8.253 8.360 0.046 0.012 0.492 33 D N 1.444 121.873 120.400 0.048 0.000 2.123 33 D HA -0.199 4.467 4.640 0.043 0.000 0.200 33 D C 1.756 178.088 176.300 0.053 0.000 0.976 33 D CA 3.463 57.492 54.000 0.048 0.000 0.831 33 D CB 0.119 40.947 40.800 0.047 0.000 0.974 33 D HN -0.316 7.948 8.370 0.059 0.141 0.469 34 L N 0.222 121.484 121.223 0.064 0.000 2.012 34 L HA -0.399 3.966 4.340 0.042 0.000 0.210 34 L C 1.470 178.353 176.870 0.022 0.000 1.073 34 L CA 3.554 58.423 54.840 0.049 0.000 0.748 34 L CB -0.032 42.076 42.059 0.082 0.000 0.891 34 L HN 0.102 8.382 8.230 0.083 0.000 0.431 35 R N -1.991 118.521 120.500 0.020 0.000 2.073 35 R HA -0.363 3.977 4.340 -0.001 0.000 0.234 35 R C 2.181 178.501 176.300 0.034 0.000 1.134 35 R CA 3.803 59.911 56.100 0.013 0.000 0.952 35 R CB -0.181 30.123 30.300 0.006 0.000 0.850 35 R HN 0.058 8.180 8.270 0.026 0.164 0.433 36 T N 2.097 116.676 114.554 0.042 0.000 2.635 36 T HA -0.396 3.983 4.350 0.048 0.000 0.267 36 T C 1.909 176.657 174.700 0.080 0.000 1.040 36 T CA 5.155 67.287 62.100 0.053 0.000 1.156 36 T CB -0.370 68.526 68.868 0.047 0.000 0.863 36 T HN 0.060 8.201 8.240 0.037 0.120 0.430 37 L N 0.053 121.330 121.223 0.091 0.000 2.131 37 L HA -0.246 4.194 4.340 0.166 0.000 0.210 37 L C 1.324 178.319 176.870 0.209 0.000 1.092 37 L CA 3.554 58.485 54.840 0.151 0.000 0.759 37 L CB -0.617 41.526 42.059 0.139 0.000 0.903 37 L HN -0.204 8.069 8.230 0.071 0.000 0.435 38 Q N -0.900 118.959 119.800 0.098 0.000 2.224 38 Q HA -0.375 4.002 4.340 0.062 0.000 0.203 38 Q C 2.389 178.481 176.000 0.153 0.000 0.970 38 Q CA 3.188 59.042 55.803 0.085 0.000 0.865 38 Q CB -0.225 28.509 28.738 -0.007 0.000 0.922 38 Q HN 0.344 8.440 8.270 0.052 0.205 0.445 39 Q N -0.440 119.430 119.800 0.115 0.000 2.119 39 Q HA -0.235 4.157 4.340 0.087 0.000 0.201 39 Q C 2.745 178.814 176.000 0.115 0.000 0.972 39 Q CA 2.078 57.939 55.803 0.097 0.000 0.847 39 Q CB -0.703 28.073 28.738 0.063 0.000 0.903 39 Q HN 0.049 8.240 8.270 0.095 0.135 0.433 40 L N -0.263 121.046 121.223 0.143 0.000 2.012 40 L HA -0.432 3.945 4.340 0.062 0.000 0.210 40 L C 2.354 179.290 176.870 0.111 0.000 1.073 40 L CA 3.380 58.291 54.840 0.118 0.000 0.748 40 L CB -0.715 41.421 42.059 0.129 0.000 0.891 40 L HN -0.101 8.145 8.230 0.151 0.075 0.431 41 F N -1.401 118.571 119.950 0.037 0.000 2.102 41 F HA -0.255 4.522 4.527 0.046 -0.223 0.298 41 F C 2.454 178.271 175.800 0.030 0.000 1.105 41 F CA 3.683 61.707 58.000 0.041 0.000 1.239 41 F CB -0.148 38.882 39.000 0.050 0.000 0.991 41 F HN -0.384 8.149 8.300 0.522 0.081 0.474 42 L N -2.169 119.175 121.223 0.201 0.000 2.191 42 L HA -0.437 3.969 4.340 0.110 0.000 0.212 42 L C 1.721 178.629 176.870 0.062 0.000 1.103 42 L CA 2.346 57.253 54.840 0.111 0.000 0.769 42 L CB -0.220 41.893 42.059 0.089 0.000 0.908 42 L HN 0.381 8.638 8.230 0.233 0.113 0.438 43 S N -1.688 114.041 115.700 0.049 0.000 2.329 43 S HA -0.160 4.322 4.470 0.019 0.000 0.215 43 S C 1.304 175.900 174.600 -0.007 0.000 1.031 43 S CA 2.813 61.023 58.200 0.018 0.000 0.985 43 S CB 0.610 63.819 63.200 0.014 0.000 0.917 43 S HN 0.108 8.246 8.310 0.069 0.213 0.441 44 T N -6.655 107.875 114.554 -0.040 0.000 3.200 44 T HA 0.106 4.425 4.350 -0.052 0.000 0.259 44 T C -0.089 174.517 174.700 -0.158 0.000 0.855 44 T CA -0.024 62.031 62.100 -0.076 0.000 0.865 44 T CB 1.755 70.580 68.868 -0.071 0.000 1.270 44 T HN -0.101 8.111 8.240 -0.046 0.000 0.563 45 L N 3.824 124.877 121.223 -0.284 0.000 2.417 45 L HA 0.175 4.263 4.340 -0.420 0.000 0.268 45 L C -0.926 175.463 176.870 -0.802 0.000 1.158 45 L CA 0.723 55.201 54.840 -0.603 0.000 0.819 45 L CB 1.053 42.597 42.059 -0.857 0.000 1.112 45 L HN -0.410 7.595 8.230 -0.211 0.099 0.458 46 S N 0.591 115.900 115.700 -0.651 0.000 2.667 46 S HA 0.152 4.554 4.470 -0.114 0.000 0.292 46 S C -1.582 172.993 174.600 -0.041 0.000 1.126 46 S CA -1.257 56.784 58.200 -0.266 0.000 0.881 46 S CB 2.196 65.357 63.200 -0.065 0.000 1.132 46 S HN -0.131 7.879 8.310 -0.500 0.000 0.492 47 F N 1.062 121.137 119.950 0.209 0.000 2.561 47 F HA 0.268 4.903 4.527 0.179 0.000 0.321 47 F C -2.112 173.758 175.800 0.118 0.000 1.065 47 F CA -0.725 57.414 58.000 0.231 0.000 0.934 47 F CB 3.277 42.483 39.000 0.344 0.000 1.215 47 F HN 0.666 9.227 8.300 0.434 0.000 0.471 48 V N 5.641 125.542 119.914 -0.022 0.000 2.443 48 V HA 0.332 4.523 4.120 0.117 0.000 0.272 48 V C -1.067 175.074 176.094 0.080 0.000 1.002 48 V CA -1.380 60.926 62.300 0.010 0.000 0.840 48 V CB 1.616 33.372 31.823 -0.112 0.000 1.042 48 V HN 0.205 7.956 8.190 -0.732 0.000 0.446 49 C N 5.395 124.887 119.300 0.321 0.000 2.702 49 C HA 0.117 4.953 4.460 0.626 0.000 0.411 49 C C 0.538 175.678 174.990 0.249 0.000 1.286 49 C CA -2.685 56.571 59.018 0.397 0.000 1.979 49 C CB -1.056 26.901 27.740 0.362 0.000 2.728 49 C HN 0.125 8.531 8.230 0.293 0.000 0.652 50 P HA -0.196 4.291 4.420 0.112 0.000 0.221 50 P C 0.957 178.376 177.300 0.199 0.000 1.145 50 P CA 2.446 65.651 63.100 0.175 0.000 0.795 50 P CB -0.200 31.598 31.700 0.164 0.000 0.775 51 W N 0.329 121.664 121.300 0.058 0.000 2.322 51 W HA -0.260 4.420 4.660 0.033 0.000 0.326 51 W C 1.465 178.005 176.519 0.034 0.000 1.224 51 W CA 2.903 60.273 57.345 0.041 0.000 1.257 51 W CB -0.595 28.891 29.460 0.042 0.000 1.174 51 W HN 0.073 8.460 8.180 0.409 0.039 0.460 52 C N -2.804 116.307 119.300 -0.314 0.000 2.432 52 C HA -0.123 3.922 4.460 -0.691 0.000 0.280 52 C C 2.384 177.252 174.990 -0.202 0.000 1.353 52 C CA 0.276 59.021 59.018 -0.455 0.000 1.766 52 C CB -1.671 25.833 27.740 -0.394 0.000 1.924 52 C HN -0.158 8.041 8.230 -0.051 0.000 0.509 53 A N 1.858 124.628 122.820 -0.083 0.000 1.933 53 A HA -0.272 3.996 4.320 -0.086 0.000 0.218 53 A C 1.496 179.050 177.584 -0.051 0.000 1.175 53 A CA 2.817 54.816 52.037 -0.063 0.000 0.628 53 A CB -0.636 18.343 19.000 -0.035 0.000 0.814 53 A HN 0.622 8.646 8.150 -0.021 0.113 0.444 54 T N -0.618 113.921 114.554 -0.024 0.000 2.732 54 T HA -0.265 4.082 4.350 -0.005 0.000 0.261 54 T C 2.048 176.727 174.700 -0.036 0.000 1.040 54 T CA 3.082 65.179 62.100 -0.006 0.000 1.145 54 T CB 0.461 69.358 68.868 0.048 0.000 0.866 54 T HN -0.321 7.915 8.240 0.001 0.005 0.427 55 N N -0.893 117.757 118.700 -0.084 0.000 2.354 55 N HA -0.060 4.654 4.740 -0.043 0.000 0.179 55 N C -0.145 175.296 175.510 -0.115 0.000 1.021 55 N CA 1.046 54.035 53.050 -0.101 0.000 0.887 55 N CB 0.900 39.279 38.487 -0.180 0.000 0.974 55 N HN -0.357 7.951 8.380 -0.119 0.000 0.437 56 Q N 0.000 119.717 119.800 -0.139 0.000 0.000 56 Q HA 0.000 4.345 4.340 -0.137 -0.087 0.000 56 Q CA 0.000 55.727 55.803 -0.127 0.000 0.000 56 Q CB 0.000 28.689 28.738 -0.082 0.000 0.000 56 Q HN 0.000 8.036 8.270 -0.165 0.135 0.000