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 2yrc_1_A DATA FIRST_RESID 50 DATA SEQUENCE GSSGSSGEPV LCSRTTCRAV LNPLCQVDYR AKLWACNFCY QRNQFPPSYA DATA SEQUENCE GISELNQPA 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 50 G HA2 0.000 nan 3.960 nan 0.000 0.244 50 G HA3 0.000 3.878 3.960 -0.137 0.000 0.244 50 G C 0.000 174.865 174.900 -0.059 0.000 0.946 50 G CA 0.000 45.021 45.100 -0.131 0.000 0.502 51 S N 0.373 116.045 115.700 -0.046 0.000 2.733 51 S HA 0.242 4.707 4.470 -0.007 0.000 0.294 51 S C 0.282 174.874 174.600 -0.012 0.000 1.149 51 S CA -0.347 57.846 58.200 -0.012 0.000 1.034 51 S CB 1.047 64.254 63.200 0.012 0.000 1.015 51 S HN 0.223 8.494 8.310 -0.065 0.000 0.486 52 S N 5.425 121.120 115.700 -0.009 0.000 2.614 52 S HA -0.068 4.394 4.470 -0.013 0.000 0.251 52 S C 0.258 174.857 174.600 -0.001 0.000 1.388 52 S CA 0.549 58.745 58.200 -0.007 0.000 0.973 52 S CB 0.499 63.696 63.200 -0.005 0.000 0.926 52 S HN 0.282 8.588 8.310 -0.007 0.000 0.580 53 G N 0.167 108.967 108.800 -0.001 0.000 2.655 53 G HA2 -0.202 3.760 3.960 0.003 0.000 0.680 53 G HA3 -0.202 3.762 3.960 0.006 0.000 0.680 53 G C -1.941 172.960 174.900 0.002 0.000 1.302 53 G CA -0.711 44.391 45.100 0.003 0.000 0.872 53 G HN -0.024 8.264 8.290 -0.003 0.000 0.540 54 S N -0.481 115.222 115.700 0.005 0.000 2.498 54 S HA 0.513 4.984 4.470 0.003 0.000 0.324 54 S C -0.849 173.757 174.600 0.010 0.000 1.071 54 S CA -0.272 57.931 58.200 0.005 0.000 1.113 54 S CB 0.964 64.167 63.200 0.004 0.000 0.976 54 S HN -0.014 8.300 8.310 0.007 0.000 0.462 55 S N 4.438 120.145 115.700 0.011 0.000 2.615 55 S HA 0.189 4.670 4.470 0.018 0.000 0.269 55 S C -1.100 173.512 174.600 0.019 0.000 1.161 55 S CA 0.184 58.395 58.200 0.018 0.000 0.817 55 S CB 1.727 64.942 63.200 0.025 0.000 1.131 55 S HN 0.384 8.699 8.310 0.008 0.000 0.467 56 G N 0.298 109.113 108.800 0.025 0.000 4.990 56 G HA2 0.051 4.029 3.960 0.029 0.000 0.221 56 G HA3 0.051 4.023 3.960 0.019 0.000 0.221 56 G C -1.135 173.783 174.900 0.031 0.000 0.986 56 G CA 0.058 45.174 45.100 0.026 0.000 1.002 56 G HN -0.160 8.146 8.290 0.027 0.000 0.531 57 E N 1.958 122.181 120.200 0.038 0.000 2.360 57 E HA 0.123 4.493 4.350 0.033 0.000 0.269 57 E C -1.653 174.976 176.600 0.049 0.000 1.022 57 E CA -2.273 54.151 56.400 0.041 0.000 0.887 57 E CB 0.502 30.228 29.700 0.044 0.000 0.990 57 E HN -0.184 8.200 8.360 0.040 0.000 0.426 58 P HA 0.030 4.473 4.420 0.038 0.000 0.271 58 P C -1.375 175.961 177.300 0.060 0.000 1.226 58 P CA -0.438 62.687 63.100 0.042 0.000 0.765 58 P CB 0.506 32.225 31.700 0.032 0.000 0.835 59 V N 0.314 120.267 119.914 0.066 0.000 2.485 59 V HA -0.015 4.183 4.120 0.132 0.000 0.287 59 V C -1.059 175.107 176.094 0.121 0.000 1.022 59 V CA -0.481 61.886 62.300 0.111 0.000 1.067 59 V CB 0.053 31.949 31.823 0.123 0.000 0.967 59 V HN 0.039 8.258 8.190 0.049 0.000 0.479 60 L N 5.782 127.098 121.223 0.155 0.000 2.341 60 L HA 0.273 4.707 4.340 0.156 0.000 0.278 60 L C -0.719 176.279 176.870 0.212 0.000 1.005 60 L CA -2.548 52.387 54.840 0.159 0.000 0.818 60 L CB 2.231 44.350 42.059 0.100 0.000 1.259 60 L HN -0.247 8.072 8.230 0.148 0.000 0.418 61 C N 3.470 122.930 119.300 0.267 0.000 2.334 61 C HA -0.294 4.310 4.460 0.240 0.000 0.395 61 C C 1.436 176.471 174.990 0.075 0.000 1.507 61 C CA 1.576 60.719 59.018 0.209 0.000 1.494 61 C CB -0.465 27.396 27.740 0.202 0.000 2.509 61 C HN 0.299 8.690 8.230 0.269 0.000 0.599 62 S N 8.077 123.773 115.700 -0.006 0.000 2.389 62 S HA -0.388 4.081 4.470 -0.000 0.000 0.229 62 S C 0.156 174.751 174.600 -0.009 0.000 1.048 62 S CA 2.894 61.079 58.200 -0.025 0.000 1.117 62 S CB 0.343 63.493 63.200 -0.084 0.000 1.020 62 S HN 0.002 8.494 8.310 -0.070 -0.224 0.430 63 R N 0.515 121.002 120.500 -0.021 0.000 2.560 63 R HA -0.245 4.087 4.340 -0.013 0.000 0.296 63 R C 0.937 177.244 176.300 0.012 0.000 0.873 63 R CA 0.685 56.782 56.100 -0.005 0.000 1.140 63 R CB 0.275 30.578 30.300 0.005 0.000 0.875 63 R HN 0.017 8.258 8.270 -0.047 0.000 0.419 64 T N 5.818 120.376 114.554 0.007 0.000 2.821 64 T HA -0.225 4.133 4.350 0.014 0.000 0.267 64 T C 0.855 175.561 174.700 0.010 0.000 1.046 64 T CA 2.569 64.675 62.100 0.010 0.000 1.139 64 T CB -0.117 68.754 68.868 0.005 0.000 0.871 64 T HN 0.409 8.650 8.240 0.000 0.000 0.454 65 T N -2.450 112.109 114.554 0.007 0.000 2.962 65 T HA -0.146 4.203 4.350 -0.000 0.000 0.270 65 T C 0.440 175.143 174.700 0.005 0.000 1.088 65 T CA 1.829 63.931 62.100 0.004 0.000 1.127 65 T CB 0.275 69.145 68.868 0.003 0.000 0.883 65 T HN 0.045 8.289 8.240 0.006 0.000 0.493 66 C N 1.326 120.639 119.300 0.021 0.000 2.739 66 C HA 0.097 4.567 4.460 0.017 0.000 0.285 66 C C -0.110 174.902 174.990 0.037 0.000 1.301 66 C CA 0.183 59.223 59.018 0.037 0.000 1.700 66 C CB 0.324 28.111 27.740 0.078 0.000 2.147 66 C HN -0.509 7.591 8.230 0.023 0.144 0.510 67 R N -2.759 117.774 120.500 0.056 0.000 3.516 67 R HA -0.465 3.919 4.340 0.074 0.000 0.271 67 R C -1.705 174.641 176.300 0.077 0.000 1.098 67 R CA 0.584 56.721 56.100 0.061 0.000 0.732 67 R CB -3.127 27.192 30.300 0.033 0.000 1.152 67 R HN -0.042 8.262 8.270 0.057 0.000 0.455 68 A N -1.539 121.358 122.820 0.129 0.000 2.279 68 A HA 0.083 4.467 4.320 0.106 0.000 0.306 68 A C -0.244 177.450 177.584 0.183 0.000 1.300 68 A CA -1.063 51.075 52.037 0.168 0.000 0.925 68 A CB 0.533 19.716 19.000 0.304 0.000 1.152 68 A HN -0.137 8.092 8.150 0.150 0.011 0.544 69 V N 6.538 126.523 119.914 0.118 0.000 2.720 69 V HA -0.300 4.009 4.120 0.076 -0.144 0.307 69 V C 0.990 177.100 176.094 0.027 0.000 1.071 69 V CA 0.467 62.810 62.300 0.072 0.000 1.199 69 V CB -0.082 31.766 31.823 0.042 0.000 0.900 69 V HN 0.340 8.587 8.190 0.095 0.000 0.494 70 L N 7.956 129.116 121.223 -0.105 0.000 2.667 70 L HA -0.202 3.850 4.340 -0.481 0.000 0.278 70 L C -1.449 175.293 176.870 -0.214 0.000 1.217 70 L CA 1.215 55.824 54.840 -0.386 0.000 0.935 70 L CB -0.158 41.485 42.059 -0.693 0.000 1.193 70 L HN -0.304 7.881 8.230 -0.076 0.000 0.493 71 N N 6.639 125.241 118.700 -0.162 0.000 2.328 71 N HA 0.447 5.148 4.740 -0.065 0.000 0.299 71 N C -1.843 173.614 175.510 -0.089 0.000 1.179 71 N CA -2.698 50.306 53.050 -0.077 0.000 0.793 71 N CB 0.546 39.033 38.487 0.001 0.000 1.366 71 N HN -0.177 8.100 8.380 -0.172 0.000 0.493 72 P HA 0.002 4.408 4.420 -0.024 0.000 0.239 72 P C -0.546 176.743 177.300 -0.018 0.000 1.184 72 P CA 0.992 64.078 63.100 -0.024 0.000 0.760 72 P CB 0.051 31.750 31.700 -0.002 0.000 0.884 73 L N -3.664 117.537 121.223 -0.037 0.000 2.209 73 L HA -0.010 4.312 4.340 -0.031 0.000 0.207 73 L C 0.511 177.348 176.870 -0.055 0.000 1.094 73 L CA 0.717 55.526 54.840 -0.052 0.000 0.790 73 L CB -0.205 41.798 42.059 -0.092 0.000 0.932 73 L HN -0.547 7.665 8.230 -0.043 -0.007 0.447 74 C N -1.274 117.998 119.300 -0.046 0.000 2.775 74 C HA -0.270 4.182 4.460 -0.013 0.000 0.391 74 C C -0.294 174.713 174.990 0.028 0.000 1.295 74 C CA 1.785 60.812 59.018 0.014 0.000 2.119 74 C CB 1.002 28.821 27.740 0.133 0.000 2.705 74 C HN -0.651 7.685 8.230 -0.055 -0.139 0.710 75 Q N 2.089 121.914 119.800 0.042 0.000 2.423 75 Q HA 0.061 4.408 4.340 0.012 0.000 0.235 75 Q C -1.270 174.726 176.000 -0.007 0.000 1.100 75 Q CA -1.038 54.773 55.803 0.014 0.000 0.908 75 Q CB -1.310 27.433 28.738 0.009 0.000 1.312 75 Q HN 0.181 8.482 8.270 0.053 0.000 0.497 76 V N 6.377 126.255 119.914 -0.060 0.000 2.455 76 V HA -0.159 3.932 4.120 -0.049 0.000 0.273 76 V C -0.862 175.060 176.094 -0.286 0.000 1.045 76 V CA 0.817 62.998 62.300 -0.199 0.000 0.976 76 V CB 0.562 32.108 31.823 -0.461 0.000 0.993 76 V HN -0.056 8.105 8.190 -0.049 0.000 0.475 77 D N 8.774 129.071 120.400 -0.171 0.000 2.973 77 D HA 0.219 4.843 4.640 -0.026 0.000 0.263 77 D C -0.040 176.283 176.300 0.037 0.000 1.266 77 D CA -2.242 51.721 54.000 -0.063 0.000 0.975 77 D CB -1.135 39.637 40.800 -0.047 0.000 1.032 77 D HN 0.363 8.535 8.370 -0.133 0.118 0.510 78 Y N -0.006 120.405 120.300 0.185 0.000 2.172 78 Y HA -0.571 4.122 4.550 0.239 0.000 0.280 78 Y C 2.405 178.369 175.900 0.107 0.000 1.209 78 Y CA 3.850 62.044 58.100 0.156 0.000 1.171 78 Y CB -0.756 37.745 38.460 0.069 0.000 0.965 78 Y HN -0.494 7.481 8.280 -0.416 0.056 0.520 79 R N -1.122 119.513 120.500 0.225 0.000 2.094 79 R HA -0.331 4.087 4.340 0.129 0.000 0.239 79 R C 0.414 176.775 176.300 0.103 0.000 1.137 79 R CA 2.354 58.535 56.100 0.135 0.000 0.943 79 R CB -0.489 29.869 30.300 0.097 0.000 0.850 79 R HN 0.135 8.528 8.270 0.236 0.019 0.433 80 A N -4.416 118.454 122.820 0.082 0.000 2.507 80 A HA 0.233 4.582 4.320 0.049 0.000 0.270 80 A C -1.328 176.299 177.584 0.072 0.000 1.318 80 A CA -1.217 50.850 52.037 0.049 0.000 0.924 80 A CB -0.237 18.763 19.000 0.001 0.000 1.061 80 A HN -0.291 7.942 8.150 0.077 -0.037 0.516 81 K N -3.031 117.475 120.400 0.176 0.000 3.213 81 K HA -0.420 4.271 4.320 0.618 0.000 0.266 81 K C -1.533 175.151 176.600 0.141 0.000 0.911 81 K CA 0.992 57.496 56.287 0.362 0.000 0.684 81 K CB -2.444 30.223 32.500 0.278 0.000 1.402 81 K HN -0.407 7.736 8.250 0.185 0.219 0.465 82 L N -2.760 118.417 121.223 -0.077 0.000 2.470 82 L HA 0.576 4.697 4.340 -0.594 -0.138 0.268 82 L C -1.379 175.266 176.870 -0.375 0.000 0.964 82 L CA -1.407 53.209 54.840 -0.373 0.000 0.839 82 L CB 4.270 46.167 42.059 -0.269 0.000 1.276 82 L HN -0.723 7.517 8.230 0.029 0.007 0.403 83 W N 0.801 121.718 121.300 -0.639 0.000 2.361 83 W HA 0.768 5.407 4.660 -0.366 -0.199 0.314 83 W C -1.937 174.383 176.519 -0.332 0.000 1.041 83 W CA -3.392 53.676 57.345 -0.462 0.000 1.241 83 W CB 0.583 29.741 29.460 -0.503 0.000 1.279 83 W HN 0.137 7.656 8.180 -1.103 0.000 0.436 84 A N 4.897 127.593 122.820 -0.206 0.000 2.340 84 A HA 0.162 4.383 4.320 -0.465 -0.180 0.268 84 A C -1.219 176.321 177.584 -0.074 0.000 1.100 84 A CA -1.328 50.534 52.037 -0.293 0.000 0.803 84 A CB 1.121 19.905 19.000 -0.360 0.000 1.043 84 A HN 0.710 8.781 8.150 -0.132 0.000 0.488 85 C N 2.381 121.620 119.300 -0.103 0.000 2.689 85 C HA 0.030 4.626 4.460 0.228 0.000 0.409 85 C C 1.762 176.799 174.990 0.078 0.000 1.293 85 C CA 0.362 59.429 59.018 0.081 0.000 2.136 85 C CB 0.482 28.275 27.740 0.090 0.000 2.719 85 C HN 0.226 8.251 8.230 -0.243 0.059 0.644 86 N N 6.070 124.744 118.700 -0.044 0.000 2.392 86 N HA 0.027 4.764 4.740 -0.005 0.000 0.177 86 N C -0.358 174.993 175.510 -0.264 0.000 1.066 86 N CA 1.922 54.855 53.050 -0.195 0.000 0.895 86 N CB 0.161 38.393 38.487 -0.425 0.000 0.988 86 N HN 0.206 8.547 8.380 -0.066 0.000 0.457 87 F N -0.238 119.782 119.950 0.116 0.000 2.403 87 F HA 0.231 4.793 4.527 0.058 0.000 0.263 87 F C 1.666 177.520 175.800 0.090 0.000 1.020 87 F CA 1.542 59.590 58.000 0.080 0.000 1.091 87 F CB -0.112 38.926 39.000 0.063 0.000 1.141 87 F HN -0.459 7.813 8.300 0.021 0.041 0.633 88 C N -1.487 117.999 119.300 0.311 0.000 2.432 88 C HA -0.174 4.387 4.460 0.168 0.000 0.282 88 C C -0.265 174.858 174.990 0.222 0.000 1.388 88 C CA 0.551 59.685 59.018 0.194 0.000 1.777 88 C CB -0.277 27.540 27.740 0.129 0.000 1.882 88 C HN 0.138 8.589 8.230 0.369 0.000 0.520 89 Y N 0.559 120.871 120.300 0.021 0.000 3.233 89 Y HA -0.380 4.406 4.550 -0.039 -0.260 0.201 89 Y C -1.882 173.982 175.900 -0.060 0.000 1.486 89 Y CA 0.830 58.914 58.100 -0.026 0.000 1.326 89 Y CB -2.300 36.149 38.460 -0.018 0.000 1.460 89 Y HN -0.140 8.244 8.280 0.233 0.036 0.512 90 Q N -0.997 118.710 119.800 -0.155 0.000 2.353 90 Q HA 0.281 4.473 4.340 -0.246 0.000 0.268 90 Q C -1.270 174.503 176.000 -0.379 0.000 1.045 90 Q CA -1.903 53.757 55.803 -0.237 0.000 0.811 90 Q CB 3.377 32.023 28.738 -0.153 0.000 1.305 90 Q HN -0.494 7.720 8.270 -0.093 0.000 0.447 91 R N 5.922 126.183 120.500 -0.398 0.000 2.389 91 R HA -0.024 3.979 4.340 -0.561 0.000 0.295 91 R C -0.933 175.017 176.300 -0.582 0.000 1.075 91 R CA 0.639 56.446 56.100 -0.488 0.000 1.005 91 R CB 0.635 30.711 30.300 -0.373 0.000 0.987 91 R HN 0.320 8.391 8.270 -0.332 0.000 0.452 92 N N 2.966 121.110 118.700 -0.926 0.000 2.240 92 N HA 0.240 4.622 4.740 -0.597 0.000 0.302 92 N C -1.639 173.335 175.510 -0.893 0.000 1.106 92 N CA -0.827 51.645 53.050 -0.962 0.000 0.778 92 N CB 3.617 41.260 38.487 -1.406 0.000 1.431 92 N HN -0.228 7.482 8.380 -1.117 0.000 0.479 93 Q N 0.064 119.585 119.800 -0.464 0.000 2.259 93 Q HA 0.189 4.326 4.340 -0.338 0.000 0.249 93 Q C 0.897 176.853 176.000 -0.074 0.000 0.914 93 Q CA -0.011 55.633 55.803 -0.266 0.000 0.904 93 Q CB 1.368 30.041 28.738 -0.109 0.000 1.213 93 Q HN 0.300 8.360 8.270 -0.349 0.000 0.428 94 F N 5.583 125.585 119.950 0.087 0.000 2.545 94 F HA -0.105 4.617 4.527 0.324 0.000 0.348 94 F C -0.843 175.023 175.800 0.110 0.000 1.163 94 F CA -1.032 57.043 58.000 0.125 0.000 1.331 94 F CB -0.654 38.266 39.000 -0.133 0.000 1.138 94 F HN -0.208 8.100 8.300 0.014 0.000 0.602 95 P HA 0.213 4.769 4.420 0.227 0.000 0.273 95 P C -1.957 175.536 177.300 0.321 0.000 1.250 95 P CA -1.631 61.643 63.100 0.291 0.000 0.793 95 P CB -0.304 31.556 31.700 0.266 0.000 1.011 96 P HA -0.091 4.454 4.420 0.209 0.000 0.219 96 P C -0.644 176.760 177.300 0.173 0.000 1.150 96 P CA 0.854 64.070 63.100 0.193 0.000 0.814 96 P CB 0.444 32.214 31.700 0.116 0.000 0.787 97 S N 0.249 116.040 115.700 0.151 0.000 2.622 97 S HA 0.217 4.647 4.470 -0.067 0.000 0.283 97 S C -1.067 173.589 174.600 0.092 0.000 1.197 97 S CA -0.309 57.916 58.200 0.041 0.000 1.146 97 S CB 0.922 64.132 63.200 0.017 0.000 1.007 97 S HN -0.200 8.211 8.310 0.167 0.000 0.478 98 Y N 1.655 121.956 120.300 0.003 0.000 2.669 98 Y HA 0.330 4.877 4.550 -0.004 0.000 0.302 98 Y C -1.154 174.718 175.900 -0.046 0.000 1.000 98 Y CA -1.440 56.647 58.100 -0.023 0.000 1.222 98 Y CB -0.318 38.105 38.460 -0.062 0.000 1.209 98 Y HN 0.128 8.135 8.280 -0.454 0.000 0.571 99 A N 1.328 124.034 122.820 -0.191 0.000 1.920 99 A HA 0.052 4.259 4.320 -0.189 0.000 0.209 99 A C 1.273 178.817 177.584 -0.067 0.000 1.229 99 A CA 0.583 52.517 52.037 -0.172 0.000 0.671 99 A CB 0.099 18.979 19.000 -0.201 0.000 0.886 99 A HN -0.262 7.733 8.150 -0.153 0.063 0.461 100 G N -0.557 108.217 108.800 -0.043 0.000 3.530 100 G HA2 0.141 4.087 3.960 -0.024 0.000 0.269 100 G HA3 0.141 4.090 3.960 -0.019 0.000 0.269 100 G C -1.322 173.577 174.900 -0.001 0.000 1.314 100 G CA -0.238 44.850 45.100 -0.020 0.000 1.441 100 G HN 0.191 8.452 8.290 -0.049 0.000 0.595 101 I N 0.449 121.025 120.570 0.010 0.000 2.362 101 I HA 0.095 4.274 4.170 0.015 0.000 0.289 101 I C 0.038 176.162 176.117 0.013 0.000 0.994 101 I CA -0.872 60.440 61.300 0.020 0.000 1.158 101 I CB 2.042 40.069 38.000 0.045 0.000 1.315 101 I HN -0.910 7.198 8.210 0.007 0.107 0.451 102 S N 8.051 123.755 115.700 0.006 0.000 2.368 102 S HA -0.317 4.154 4.470 0.001 0.000 0.224 102 S C 1.965 176.569 174.600 0.006 0.000 1.029 102 S CA 3.825 62.027 58.200 0.003 0.000 0.988 102 S CB -0.175 63.025 63.200 0.001 0.000 0.838 102 S HN 0.686 8.998 8.310 0.005 0.000 0.462 103 E N 0.086 120.287 120.200 0.002 0.000 2.114 103 E HA -0.287 4.064 4.350 0.001 0.000 0.199 103 E C 1.313 177.929 176.600 0.026 0.000 1.008 103 E CA 2.983 59.383 56.400 -0.000 0.000 0.810 103 E CB -0.386 29.294 29.700 -0.032 0.000 0.739 103 E HN 0.269 8.628 8.360 -0.002 0.000 0.456 104 L N -4.672 116.571 121.223 0.034 0.000 2.062 104 L HA -0.190 4.218 4.340 0.114 0.000 0.202 104 L C 1.365 178.254 176.870 0.031 0.000 1.079 104 L CA 1.519 56.397 54.840 0.064 0.000 0.755 104 L CB 0.147 42.245 42.059 0.065 0.000 0.913 104 L HN -0.678 7.561 8.230 0.025 0.006 0.445 105 N N -2.072 116.639 118.700 0.017 0.000 2.049 105 N HA -0.316 4.417 4.740 -0.012 0.000 0.198 105 N C 0.369 175.873 175.510 -0.011 0.000 1.030 105 N CA 2.296 55.343 53.050 -0.004 0.000 0.870 105 N CB 0.607 39.090 38.487 -0.007 0.000 1.045 105 N HN -0.518 7.877 8.380 0.025 0.000 0.434 106 Q N -0.215 119.583 119.800 -0.002 0.000 2.299 106 Q HA 0.295 4.629 4.340 -0.010 0.000 0.246 106 Q C -2.056 173.945 176.000 0.002 0.000 0.935 106 Q CA -1.985 53.816 55.803 -0.004 0.000 0.887 106 Q CB 0.285 29.022 28.738 -0.001 0.000 1.223 106 Q HN -0.056 8.099 8.270 0.003 0.117 0.439 107 P HA 0.035 4.458 4.420 0.005 0.000 0.272 107 P C -0.421 176.890 177.300 0.019 0.000 1.223 107 P CA -0.260 62.843 63.100 0.005 0.000 0.784 107 P CB 0.449 32.146 31.700 -0.005 0.000 0.923 108 A N 0.000 122.841 122.820 0.034 0.000 0.000 108 A HA 0.000 4.340 4.320 0.033 0.000 0.000 108 A CA 0.000 52.057 52.037 0.034 0.000 0.000 108 A CB 0.000 19.028 19.000 0.046 0.000 0.000 108 A HN 0.000 8.177 8.150 0.044 0.000 0.000