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 2ewl_1_A 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 3.884 3.960 -0.127 0.000 0.244 1 G C 0.000 174.757 174.900 -0.238 0.000 0.946 1 G CA 0.000 45.022 45.100 -0.130 0.000 0.502 2 S N -1.683 113.811 115.700 -0.343 0.000 2.688 2 S HA 0.229 4.337 4.470 -0.605 0.000 0.275 2 S C -1.779 172.481 174.600 -0.567 0.000 1.175 2 S CA -0.421 57.501 58.200 -0.463 0.000 0.818 2 S CB 1.177 64.260 63.200 -0.194 0.000 1.157 2 S HN 0.092 8.228 8.310 -0.289 0.000 0.482 3 H N 0.943 120.015 119.070 0.003 0.000 2.906 3 H HA 0.322 4.880 4.556 0.004 0.000 0.324 3 H C -1.411 173.920 175.328 0.006 0.000 0.973 3 H CA 0.343 56.393 56.048 0.004 0.000 1.321 3 H CB 1.045 30.809 29.762 0.003 0.000 1.535 3 H HN 0.225 8.400 8.280 -0.173 0.000 0.518 4 M N 4.166 123.826 119.600 0.100 0.000 2.210 4 M HA 0.194 4.961 4.480 0.066 -0.247 0.235 4 M C -1.896 174.442 176.300 0.064 0.000 0.974 4 M CA 0.840 56.179 55.300 0.064 0.000 1.043 4 M CB 1.616 34.236 32.600 0.035 0.000 2.331 4 M HN 0.304 8.654 8.290 0.101 0.000 0.452 5 A N 3.262 126.122 122.820 0.067 0.000 2.538 5 A HA 0.196 4.558 4.320 0.070 0.000 0.276 5 A C -0.578 177.051 177.584 0.075 0.000 0.908 5 A CA 0.128 52.205 52.037 0.068 0.000 1.042 5 A CB 0.689 19.725 19.000 0.061 0.000 1.218 5 A HN 0.024 8.211 8.150 0.063 0.000 0.517 6 E N 0.155 120.397 120.200 0.069 0.000 2.318 6 E HA 0.358 4.738 4.350 0.050 0.000 0.265 6 E C -2.013 174.640 176.600 0.087 0.000 1.069 6 E CA -3.393 53.038 56.400 0.053 0.000 0.893 6 E CB -0.111 29.599 29.700 0.017 0.000 1.076 6 E HN -0.235 8.160 8.360 0.059 0.000 0.414 7 P HA -0.074 4.590 4.420 0.406 0.000 0.273 7 P C 0.757 177.938 177.300 -0.199 0.000 1.250 7 P CA -0.011 63.145 63.100 0.093 0.000 0.793 7 P CB 1.039 32.785 31.700 0.077 0.000 1.011 8 Q N -5.336 114.213 119.800 -0.419 0.000 1.855 8 Q HA -0.531 3.635 4.340 -0.503 -0.128 0.172 8 Q C 1.080 176.527 176.000 -0.921 0.000 2.940 8 Q CA 3.308 58.767 55.803 -0.573 0.000 0.189 8 Q CB -1.608 26.997 28.738 -0.221 0.000 0.229 8 Q HN 0.566 8.722 8.270 -0.191 0.000 0.360 9 R N 3.735 123.941 120.500 -0.491 0.000 2.903 9 R HA -0.183 4.225 4.340 -0.188 -0.181 0.315 9 R C -0.493 175.712 176.300 -0.159 0.000 1.219 9 R CA 0.499 56.447 56.100 -0.254 0.000 0.977 9 R CB -1.287 28.951 30.300 -0.103 0.000 1.042 9 R HN -0.477 7.556 8.270 -0.320 0.045 0.466 10 H N 5.390 124.450 119.070 -0.016 0.000 2.589 10 H HA 0.263 4.805 4.556 -0.023 0.000 0.351 10 H C -1.429 173.876 175.328 -0.039 0.000 1.074 10 H CA -1.389 54.643 56.048 -0.027 0.000 1.203 10 H CB 4.261 34.003 29.762 -0.032 0.000 1.558 10 H HN 0.652 8.749 8.280 -0.122 0.109 0.522 11 K N 5.738 126.188 120.400 0.084 0.000 2.296 11 K HA 0.285 4.781 4.320 0.003 -0.174 0.257 11 K C -0.892 175.690 176.600 -0.031 0.000 1.088 11 K CA -0.382 55.913 56.287 0.013 0.000 0.980 11 K CB -0.241 32.264 32.500 0.009 0.000 1.430 11 K HN 0.510 8.817 8.250 0.094 0.000 0.441 12 I N 5.839 126.364 120.570 -0.075 0.000 2.282 12 I HA 0.035 4.131 4.170 -0.122 0.000 0.290 12 I C -1.185 174.821 176.117 -0.184 0.000 1.090 12 I CA -0.667 60.545 61.300 -0.147 0.000 1.231 12 I CB -0.143 37.728 38.000 -0.216 0.000 1.434 12 I HN 0.636 8.712 8.210 -0.072 0.091 0.487 13 L N 6.523 127.666 121.223 -0.132 0.000 2.313 13 L HA 0.649 5.107 4.340 -0.118 -0.189 0.282 13 L C -1.026 175.759 176.870 -0.141 0.000 1.092 13 L CA -0.617 54.156 54.840 -0.113 0.000 0.831 13 L CB -0.352 41.672 42.059 -0.057 0.000 1.159 13 L HN -0.015 8.153 8.230 -0.104 0.000 0.442 14 C N 5.801 125.010 119.300 -0.152 0.000 3.590 14 C HA 0.590 5.000 4.460 -0.083 0.000 0.338 14 C C -2.028 172.966 174.990 0.006 0.000 3.308 14 C CA -1.738 57.217 59.018 -0.106 0.000 1.716 14 C CB 3.352 30.946 27.740 -0.243 0.000 3.622 14 C HN 0.883 8.936 8.230 -0.135 0.096 0.515 15 V N -3.808 116.155 119.914 0.081 0.000 3.078 15 V HA 0.492 4.826 4.120 0.092 -0.159 0.311 15 V C -1.969 174.227 176.094 0.169 0.000 1.138 15 V CA -2.655 59.710 62.300 0.108 0.000 1.007 15 V CB 2.864 34.739 31.823 0.088 0.000 1.045 15 V HN -0.043 8.220 8.190 0.121 0.000 0.432 16 C N 1.908 121.303 119.300 0.159 0.000 2.663 16 C HA 0.035 4.778 4.460 0.194 -0.167 0.398 16 C C 1.617 176.689 174.990 0.137 0.000 1.356 16 C CA -0.152 58.965 59.018 0.166 0.000 1.629 16 C CB -2.019 25.821 27.740 0.167 0.000 2.402 16 C HN 0.565 8.761 8.230 0.135 0.114 0.598 17 C N 8.810 128.191 119.300 0.136 0.000 2.413 17 C HA -0.220 4.303 4.460 0.105 0.000 0.292 17 C C 0.676 175.711 174.990 0.075 0.000 1.435 17 C CA 2.209 61.289 59.018 0.103 0.000 1.791 17 C CB -1.192 26.606 27.740 0.097 0.000 1.784 17 C HN 0.936 9.161 8.230 0.169 0.106 0.548 18 K N -2.100 118.344 120.400 0.075 0.000 2.450 18 K HA 0.070 4.419 4.320 0.049 0.000 0.206 18 K C -0.105 176.548 176.600 0.087 0.000 1.148 18 K CA 0.356 56.678 56.287 0.058 0.000 1.014 18 K CB 0.386 32.899 32.500 0.021 0.000 0.966 18 K HN -0.147 8.089 8.250 0.088 0.067 0.566 19 C N -2.643 116.734 119.300 0.128 0.000 3.642 19 C HA 0.417 4.966 4.460 0.148 0.000 0.305 19 C C -0.231 174.833 174.990 0.123 0.000 1.492 19 C CA -1.376 57.740 59.018 0.165 0.000 1.809 19 C CB 1.007 28.928 27.740 0.302 0.000 2.639 19 C HN -0.462 7.848 8.230 0.133 0.000 0.672 20 D N 0.871 121.333 120.400 0.103 0.000 3.039 20 D HA -0.377 4.373 4.640 0.084 -0.060 0.222 20 D C -0.651 175.696 176.300 0.078 0.000 1.179 20 D CA 1.245 55.294 54.000 0.082 0.000 0.880 20 D CB -0.883 39.954 40.800 0.063 0.000 1.115 20 D HN 0.350 8.784 8.370 0.106 0.000 0.416 21 G N -3.679 105.180 108.800 0.098 0.000 2.444 21 G HA2 -0.131 3.861 3.960 0.054 0.000 0.268 21 G HA3 -0.131 3.882 3.960 0.088 0.000 0.268 21 G C -1.281 173.665 174.900 0.077 0.000 1.203 21 G CA -0.675 44.472 45.100 0.079 0.000 0.835 21 G HN -0.875 7.447 8.290 0.125 0.043 0.543 22 R N 3.139 123.670 120.500 0.052 0.000 2.351 22 R HA -0.087 4.401 4.340 0.041 -0.123 0.318 22 R C -0.132 176.200 176.300 0.053 0.000 1.055 22 R CA -0.320 55.805 56.100 0.041 0.000 0.968 22 R CB -0.246 30.066 30.300 0.021 0.000 0.974 22 R HN 0.206 8.499 8.270 0.038 0.000 0.439 23 I N 9.301 129.905 120.570 0.058 0.000 2.337 23 I HA 0.066 4.280 4.170 0.074 0.000 0.285 23 I C -1.741 174.384 176.117 0.014 0.000 1.041 23 I CA -0.988 60.353 61.300 0.068 0.000 1.199 23 I CB 1.092 39.173 38.000 0.135 0.000 1.370 23 I HN 0.579 8.708 8.210 0.048 0.110 0.470 24 E N 8.631 128.837 120.200 0.010 0.000 1.985 24 E HA -0.060 4.265 4.350 -0.041 0.000 0.268 24 E C -0.437 176.156 176.600 -0.011 0.000 1.219 24 E CA -0.780 55.611 56.400 -0.014 0.000 0.942 24 E CB -0.317 29.380 29.700 -0.005 0.000 1.045 24 E HN 0.485 8.861 8.360 0.025 0.000 0.413 25 L N 9.151 130.337 121.223 -0.061 0.000 2.451 25 L HA -0.024 4.323 4.340 0.012 0.000 0.272 25 L C -0.498 176.352 176.870 -0.034 0.000 1.258 25 L CA -1.087 53.717 54.840 -0.060 0.000 1.132 25 L CB -1.590 40.344 42.059 -0.208 0.000 1.361 25 L HN 0.234 8.301 8.230 -0.115 0.094 0.438 26 T N 7.220 121.776 114.554 0.003 0.000 2.771 26 T HA -0.136 4.354 4.350 0.007 -0.136 0.277 26 T C -0.145 174.563 174.700 0.013 0.000 0.919 26 T CA 1.848 63.953 62.100 0.009 0.000 1.163 26 T CB -0.514 68.363 68.868 0.015 0.000 0.876 26 T HN -0.011 8.210 8.240 0.019 0.031 0.545 27 V N 4.288 124.204 119.914 0.003 0.000 3.166 27 V HA 0.651 4.779 4.120 0.013 0.000 0.317 27 V C -1.555 174.514 176.094 -0.042 0.000 1.136 27 V CA -3.371 58.928 62.300 -0.001 0.000 1.035 27 V CB 3.588 35.414 31.823 0.006 0.000 1.110 27 V HN 0.775 8.968 8.190 0.006 0.000 0.450 28 E N 1.529 121.696 120.200 -0.055 0.000 2.346 28 E HA 0.284 4.669 4.350 -0.213 -0.163 0.239 28 E C -1.553 174.989 176.600 -0.097 0.000 0.943 28 E CA -0.887 55.441 56.400 -0.120 0.000 0.751 28 E CB 0.477 30.125 29.700 -0.087 0.000 1.241 28 E HN 0.208 8.554 8.360 -0.024 0.000 0.423 29 S N 4.543 120.171 115.700 -0.120 0.000 2.557 29 S HA 0.284 4.753 4.470 -0.002 0.000 0.291 29 S C -1.069 173.559 174.600 0.046 0.000 1.116 29 S CA -0.823 57.375 58.200 -0.005 0.000 0.992 29 S CB 3.113 66.349 63.200 0.060 0.000 1.028 29 S HN 0.770 8.843 8.310 -0.257 0.083 0.484 30 S N 4.511 120.241 115.700 0.051 0.000 2.580 30 S HA -0.108 4.507 4.470 0.111 -0.078 0.266 30 S C 1.160 175.840 174.600 0.133 0.000 1.354 30 S CA 1.134 59.390 58.200 0.092 0.000 1.008 30 S CB 0.818 64.048 63.200 0.049 0.000 0.898 30 S HN 0.404 8.733 8.310 0.031 0.000 0.555 31 A N 3.375 126.267 122.820 0.119 0.000 1.917 31 A HA -0.414 3.930 4.320 0.040 0.000 0.219 31 A C 1.792 179.397 177.584 0.036 0.000 1.182 31 A CA 3.740 55.811 52.037 0.058 0.000 0.633 31 A CB -0.379 18.637 19.000 0.027 0.000 0.819 31 A HN 0.748 8.970 8.150 0.121 0.000 0.448 32 E N -2.532 117.690 120.200 0.037 0.000 2.158 32 E HA -0.341 4.020 4.350 0.019 0.000 0.191 32 E C 1.522 178.142 176.600 0.032 0.000 0.982 32 E CA 2.656 59.072 56.400 0.027 0.000 0.823 32 E CB -0.201 29.513 29.700 0.024 0.000 0.766 32 E HN -0.027 8.352 8.360 0.041 0.006 0.468 33 D N 1.158 121.583 120.400 0.042 0.000 2.097 33 D HA -0.221 4.444 4.640 0.042 0.000 0.197 33 D C 1.821 178.149 176.300 0.047 0.000 0.984 33 D CA 3.060 57.088 54.000 0.046 0.000 0.826 33 D CB -0.047 40.781 40.800 0.048 0.000 0.973 33 D HN -0.679 7.720 8.370 0.048 0.000 0.460 34 L N 0.007 121.263 121.223 0.055 0.000 2.042 34 L HA -0.385 3.972 4.340 0.028 0.000 0.210 34 L C 1.771 178.645 176.870 0.007 0.000 1.076 34 L CA 3.351 58.212 54.840 0.035 0.000 0.749 34 L CB -0.033 42.058 42.059 0.053 0.000 0.893 34 L HN 0.314 8.588 8.230 0.073 0.000 0.432 35 R N -1.795 118.710 120.500 0.008 0.000 2.070 35 R HA -0.363 3.972 4.340 -0.008 0.000 0.233 35 R C 2.107 178.419 176.300 0.020 0.000 1.137 35 R CA 3.933 60.036 56.100 0.004 0.000 0.945 35 R CB -0.105 30.198 30.300 0.004 0.000 0.845 35 R HN 0.341 8.510 8.270 0.016 0.111 0.430 36 T N 2.287 116.859 114.554 0.030 0.000 2.652 36 T HA -0.356 4.014 4.350 0.032 0.000 0.267 36 T C 2.023 176.759 174.700 0.060 0.000 1.039 36 T CA 5.273 67.396 62.100 0.038 0.000 1.153 36 T CB -0.285 68.606 68.868 0.037 0.000 0.863 36 T HN 0.124 8.266 8.240 0.028 0.115 0.428 37 L N -0.535 120.733 121.223 0.075 0.000 2.201 37 L HA -0.210 4.221 4.340 0.153 0.000 0.212 37 L C 1.539 178.511 176.870 0.170 0.000 1.105 37 L CA 3.382 58.306 54.840 0.140 0.000 0.775 37 L CB -0.994 41.149 42.059 0.140 0.000 0.913 37 L HN 0.398 8.554 8.230 0.059 0.109 0.440 38 Q N -0.240 119.599 119.800 0.065 0.000 2.030 38 Q HA -0.399 3.946 4.340 0.008 0.000 0.204 38 Q C 2.473 178.523 176.000 0.084 0.000 0.986 38 Q CA 3.415 59.242 55.803 0.040 0.000 0.843 38 Q CB -0.614 28.122 28.738 -0.004 0.000 0.904 38 Q HN 0.007 8.096 8.270 0.036 0.202 0.420 39 Q N -0.964 118.874 119.800 0.064 0.000 2.084 39 Q HA -0.274 4.092 4.340 0.043 0.000 0.202 39 Q C 2.866 178.905 176.000 0.064 0.000 0.978 39 Q CA 2.443 58.277 55.803 0.052 0.000 0.844 39 Q CB -0.575 28.183 28.738 0.034 0.000 0.898 39 Q HN -0.140 8.078 8.270 0.052 0.083 0.426 40 L N -0.190 121.081 121.223 0.079 0.000 2.017 40 L HA -0.363 3.984 4.340 0.012 0.000 0.208 40 L C 2.502 179.392 176.870 0.033 0.000 1.073 40 L CA 3.317 58.181 54.840 0.040 0.000 0.745 40 L CB -0.240 41.832 42.059 0.022 0.000 0.894 40 L HN -0.040 8.244 8.230 0.090 0.000 0.432 41 F N -2.530 117.398 119.950 -0.037 0.000 2.234 41 F HA -0.207 4.524 4.527 -0.034 -0.224 0.299 41 F C 2.571 178.355 175.800 -0.026 0.000 1.087 41 F CA 3.872 61.845 58.000 -0.046 0.000 1.340 41 F CB 0.066 39.011 39.000 -0.092 0.000 1.031 41 F HN -0.010 8.515 8.300 0.376 0.000 0.500 42 L N -2.089 119.228 121.223 0.157 0.000 2.093 42 L HA -0.357 4.032 4.340 0.083 0.000 0.208 42 L C 1.483 178.384 176.870 0.052 0.000 1.085 42 L CA 2.604 57.494 54.840 0.083 0.000 0.755 42 L CB 0.363 42.456 42.059 0.056 0.000 0.904 42 L HN 0.263 8.482 8.230 0.163 0.108 0.435 43 S N -1.633 114.091 115.700 0.039 0.000 2.325 43 S HA -0.134 4.346 4.470 0.017 0.000 0.213 43 S C 1.300 175.903 174.600 0.005 0.000 1.031 43 S CA 2.537 60.746 58.200 0.016 0.000 0.984 43 S CB 0.920 64.125 63.200 0.008 0.000 0.939 43 S HN 0.104 8.256 8.310 0.049 0.187 0.438 44 T N -4.556 109.988 114.554 -0.018 0.000 3.367 44 T HA 0.049 4.388 4.350 -0.019 0.000 0.273 44 T C -0.157 174.492 174.700 -0.086 0.000 0.879 44 T CA 0.161 62.239 62.100 -0.036 0.000 0.952 44 T CB 1.443 70.291 68.868 -0.033 0.000 1.236 44 T HN 0.105 8.329 8.240 -0.027 0.000 0.532 45 L N 3.720 124.839 121.223 -0.173 0.000 2.461 45 L HA 0.118 4.314 4.340 -0.241 0.000 0.272 45 L C -1.259 175.347 176.870 -0.441 0.000 1.197 45 L CA 1.308 55.929 54.840 -0.365 0.000 0.836 45 L CB 0.553 42.259 42.059 -0.588 0.000 1.105 45 L HN -0.265 7.788 8.230 -0.142 0.091 0.477 46 S N 2.920 118.418 115.700 -0.337 0.000 2.611 46 S HA 0.184 4.599 4.470 -0.091 0.000 0.268 46 S C -1.506 173.248 174.600 0.257 0.000 1.156 46 S CA -0.274 57.891 58.200 -0.059 0.000 0.817 46 S CB 2.537 65.795 63.200 0.097 0.000 1.122 46 S HN -0.060 8.111 8.310 -0.232 0.000 0.466 47 F N 0.296 120.327 119.950 0.135 0.000 2.639 47 F HA 0.362 4.923 4.527 0.057 0.000 0.339 47 F C -1.690 174.169 175.800 0.098 0.000 1.071 47 F CA -1.531 56.548 58.000 0.133 0.000 0.994 47 F CB 3.222 42.382 39.000 0.266 0.000 1.341 47 F HN 0.143 8.758 8.300 0.526 0.000 0.498 48 V N -5.307 114.712 119.914 0.174 0.000 2.876 48 V HA 0.382 4.586 4.120 0.141 0.000 0.312 48 V C -1.339 174.818 176.094 0.105 0.000 1.085 48 V CA -2.964 59.399 62.300 0.106 0.000 0.945 48 V CB 2.972 34.806 31.823 0.018 0.000 1.017 48 V HN 0.055 8.278 8.190 0.056 0.000 0.428 49 C N 0.976 120.356 119.300 0.134 0.000 2.595 49 C HA 0.396 4.942 4.460 0.143 0.000 0.384 49 C C 0.642 175.701 174.990 0.114 0.000 1.289 49 C CA -3.300 55.807 59.018 0.149 0.000 2.372 49 C CB -0.421 27.443 27.740 0.206 0.000 2.593 49 C HN 0.044 8.360 8.230 0.144 0.000 0.639 50 P HA -0.191 4.245 4.420 0.026 0.000 0.220 50 P C 0.688 178.053 177.300 0.108 0.000 1.148 50 P CA 2.156 65.303 63.100 0.078 0.000 0.803 50 P CB 0.103 31.847 31.700 0.074 0.000 0.782 51 W N 0.020 121.324 121.300 0.007 0.000 2.332 51 W HA -0.304 4.358 4.660 0.004 0.000 0.321 51 W C 1.082 177.604 176.519 0.004 0.000 1.219 51 W CA 3.641 60.990 57.345 0.006 0.000 1.277 51 W CB -0.746 28.720 29.460 0.010 0.000 1.161 51 W HN -0.372 7.985 8.180 0.331 0.022 0.476 52 C N -1.394 117.764 119.300 -0.237 0.000 2.413 52 C HA -0.380 3.572 4.460 -0.846 0.000 0.276 52 C C 2.324 177.151 174.990 -0.272 0.000 1.248 52 C CA 2.924 61.684 59.018 -0.431 0.000 1.742 52 C CB -1.946 25.692 27.740 -0.171 0.000 2.017 52 C HN -0.585 7.738 8.230 0.156 0.000 0.481 53 A N -1.294 121.444 122.820 -0.137 0.000 1.978 53 A HA -0.264 3.988 4.320 -0.114 0.000 0.220 53 A C 1.770 179.281 177.584 -0.123 0.000 1.170 53 A CA 3.173 55.143 52.037 -0.112 0.000 0.636 53 A CB -0.778 18.177 19.000 -0.074 0.000 0.810 53 A HN 0.544 8.546 8.150 -0.068 0.107 0.448 54 T N -1.474 112.998 114.554 -0.136 0.000 2.896 54 T HA -0.148 4.151 4.350 -0.085 0.000 0.263 54 T C 1.331 175.927 174.700 -0.173 0.000 1.050 54 T CA 2.705 64.733 62.100 -0.119 0.000 1.140 54 T CB 0.097 68.925 68.868 -0.067 0.000 0.877 54 T HN -0.317 7.725 8.240 -0.137 0.116 0.457 55 N N -0.389 118.127 118.700 -0.306 0.000 2.220 55 N HA -0.006 4.598 4.740 -0.227 0.000 0.182 55 N C -0.474 174.895 175.510 -0.234 0.000 1.023 55 N CA 1.724 54.579 53.050 -0.325 0.000 0.856 55 N CB 1.716 39.843 38.487 -0.599 0.000 0.997 55 N HN -0.445 7.595 8.380 -0.402 0.098 0.429 56 Q N 0.000 119.656 119.800 -0.240 0.000 0.000 56 Q HA 0.000 4.257 4.340 -0.138 0.000 0.000 56 Q CA 0.000 55.703 55.803 -0.168 0.000 0.000 56 Q CB 0.000 28.663 28.738 -0.125 0.000 0.000 56 Q HN 0.000 7.980 8.270 -0.307 0.106 0.000