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 2noj_1_H DATA FIRST_RESID 52 DATA SEQUENCE NKKVVDAQKA VELFKRTRTV ATHRKAQRAV NLIHFQHSYE KKKLQRQIDL DATA SEQUENCE VLKYNTLK 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 52 N HA 0.000 nan 4.740 nan 0.000 0.220 52 N C 0.000 175.527 175.510 0.028 0.000 1.280 52 N CA 0.000 53.069 53.050 0.032 0.000 0.885 52 N CB 0.000 38.519 38.487 0.053 0.000 1.341 53 K N 0.586 120.999 120.400 0.020 0.000 2.063 53 K HA 0.089 4.409 4.320 -0.000 0.000 0.204 53 K C 1.446 178.057 176.600 0.018 0.000 1.039 53 K CA 1.557 57.854 56.287 0.016 0.000 0.957 53 K CB -0.964 31.542 32.500 0.010 0.000 0.764 53 K HN 0.596 nan 8.250 nan 0.000 0.447 54 K N 1.040 121.450 120.400 0.018 0.000 2.107 54 K HA -0.142 4.178 4.320 -0.000 0.000 0.211 54 K C 2.132 178.743 176.600 0.018 0.000 1.049 54 K CA 1.564 57.860 56.287 0.015 0.000 0.927 54 K CB -1.385 31.126 32.500 0.017 0.000 0.714 54 K HN 0.203 nan 8.250 nan 0.000 0.452 55 V N 1.565 121.498 119.914 0.031 0.000 2.324 55 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 55 V C 2.597 178.708 176.094 0.027 0.000 1.060 55 V CA 1.659 63.980 62.300 0.035 0.000 1.042 55 V CB -0.466 31.390 31.823 0.055 0.000 0.650 55 V HN 0.031 nan 8.190 nan 0.000 0.450 56 V N 0.401 120.331 119.914 0.026 0.000 2.358 56 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 56 V C 2.625 178.730 176.094 0.017 0.000 1.047 56 V CA 2.325 64.638 62.300 0.023 0.000 1.035 56 V CB -1.265 30.570 31.823 0.021 0.000 0.658 56 V HN 0.788 nan 8.190 nan 0.000 0.452 57 D N -0.043 120.364 120.400 0.013 0.000 2.123 57 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 57 D C 2.145 178.448 176.300 0.005 0.000 0.992 57 D CA 1.901 55.906 54.000 0.007 0.000 0.833 57 D CB -0.402 40.399 40.800 0.002 0.000 0.954 57 D HN 0.573 nan 8.370 nan 0.000 0.455 58 A N -0.305 122.517 122.820 0.003 0.000 1.897 58 A HA -0.083 4.237 4.320 -0.000 0.000 0.215 58 A C 2.219 179.810 177.584 0.012 0.000 1.181 58 A CA 1.783 53.819 52.037 -0.002 0.000 0.620 58 A CB -0.429 18.566 19.000 -0.008 0.000 0.821 58 A HN 0.523 nan 8.150 nan 0.000 0.443 59 Q N -0.672 119.139 119.800 0.019 0.000 2.297 59 Q HA -0.172 4.167 4.340 -0.000 0.000 0.208 59 Q C 2.381 178.400 176.000 0.032 0.000 0.981 59 Q CA 1.954 57.774 55.803 0.027 0.000 0.876 59 Q CB -0.298 28.457 28.738 0.029 0.000 0.921 59 Q HN 0.741 nan 8.270 nan 0.000 0.446 60 K N 0.163 120.579 120.400 0.027 0.000 2.128 60 K HA 0.199 4.519 4.320 -0.000 0.000 0.202 60 K C 1.960 178.583 176.600 0.039 0.000 1.050 60 K CA 0.916 57.221 56.287 0.030 0.000 0.966 60 K CB -0.747 31.766 32.500 0.022 0.000 0.759 60 K HN 0.271 nan 8.250 nan 0.000 0.454 61 A N 0.635 123.473 122.820 0.030 0.000 1.969 61 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 61 A C 2.491 180.121 177.584 0.077 0.000 1.169 61 A CA 1.613 53.670 52.037 0.033 0.000 0.635 61 A CB -0.410 18.585 19.000 -0.009 0.000 0.810 61 A HN 0.254 nan 8.150 nan 0.000 0.445 62 V N -0.071 119.890 119.914 0.078 0.000 2.548 62 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 62 V C 3.062 179.253 176.094 0.163 0.000 1.055 62 V CA 2.362 64.748 62.300 0.143 0.000 1.065 62 V CB -0.857 31.025 31.823 0.098 0.000 0.681 62 V HN 0.795 nan 8.190 nan 0.000 0.462 63 E N -0.003 120.257 120.200 0.100 0.000 2.072 63 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 63 E C 2.214 178.863 176.600 0.081 0.000 0.982 63 E CA 1.704 58.148 56.400 0.075 0.000 0.803 63 E CB -1.026 28.703 29.700 0.049 0.000 0.755 63 E HN 0.603 nan 8.360 nan 0.000 0.453 64 L N -0.542 120.740 121.223 0.098 0.000 2.083 64 L HA 0.179 4.519 4.340 -0.000 0.000 0.209 64 L C 2.713 179.676 176.870 0.154 0.000 1.083 64 L CA 2.399 57.298 54.840 0.099 0.000 0.752 64 L CB -1.435 40.677 42.059 0.089 0.000 0.899 64 L HN 0.580 nan 8.230 nan 0.000 0.433 65 F N 1.544 121.508 119.950 0.023 0.000 2.186 65 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 65 F C 2.687 178.506 175.800 0.032 0.000 1.090 65 F CA 2.132 60.153 58.000 0.036 0.000 1.307 65 F CB -0.774 38.257 39.000 0.052 0.000 1.019 65 F HN 0.296 nan 8.300 nan 0.000 0.489 66 K N 0.575 120.936 120.400 -0.066 0.000 2.148 66 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 66 K C 2.268 178.790 176.600 -0.130 0.000 1.050 66 K CA 1.752 57.932 56.287 -0.178 0.000 0.942 66 K CB -1.511 30.958 32.500 -0.051 0.000 0.724 66 K HN 0.500 nan 8.250 nan 0.000 0.446 67 R N 0.414 120.883 120.500 -0.051 0.000 2.046 67 R HA 0.006 4.346 4.340 -0.000 0.000 0.223 67 R C 2.813 179.090 176.300 -0.038 0.000 1.179 67 R CA 2.089 58.170 56.100 -0.032 0.000 0.952 67 R CB -1.645 28.656 30.300 0.002 0.000 0.843 67 R HN 0.533 nan 8.270 nan 0.000 0.439 68 T N 0.397 114.951 114.554 -0.000 0.000 2.684 68 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 68 T C 0.544 175.237 174.700 -0.011 0.000 1.036 68 T CA 1.136 63.248 62.100 0.020 0.000 1.148 68 T CB -0.309 68.608 68.868 0.081 0.000 0.863 68 T HN 0.651 nan 8.240 nan 0.000 0.436 69 R N 2.025 122.478 120.500 -0.078 0.000 3.205 69 R HA -0.134 4.206 4.340 -0.000 0.000 0.249 69 R C -0.075 176.234 176.300 0.016 0.000 0.937 69 R CA 0.593 56.578 56.100 -0.192 0.000 0.641 69 R CB -2.255 27.913 30.300 -0.219 0.000 1.114 69 R HN 0.719 nan 8.270 nan 0.000 0.451 70 T N -5.266 109.399 114.554 0.185 0.000 2.773 70 T HA 0.537 4.887 4.350 -0.000 0.000 0.278 70 T C 1.201 176.059 174.700 0.263 0.000 1.011 70 T CA -0.595 61.609 62.100 0.174 0.000 1.014 70 T CB 1.776 70.717 68.868 0.122 0.000 1.293 70 T HN -0.124 nan 8.240 nan 0.000 0.554 71 V N 1.146 121.158 119.914 0.164 0.000 2.283 71 V HA 0.013 4.133 4.120 -0.000 0.000 0.243 71 V C 3.229 179.398 176.094 0.126 0.000 1.039 71 V CA 2.236 64.626 62.300 0.150 0.000 1.016 71 V CB -1.612 30.264 31.823 0.088 0.000 0.650 71 V HN 1.052 nan 8.190 nan 0.000 0.449 72 A N 1.065 123.939 122.820 0.090 0.000 1.908 72 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 72 A C 2.447 180.059 177.584 0.047 0.000 1.181 72 A CA 2.814 54.882 52.037 0.052 0.000 0.627 72 A CB -1.138 17.890 19.000 0.046 0.000 0.818 72 A HN 0.648 nan 8.150 nan 0.000 0.445 73 T N -3.176 111.453 114.554 0.126 0.000 2.995 73 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 73 T C 1.740 176.420 174.700 -0.035 0.000 1.091 73 T CA 1.644 63.837 62.100 0.155 0.000 1.128 73 T CB -0.454 68.615 68.868 0.334 0.000 0.891 73 T HN 0.683 nan 8.240 nan 0.000 0.492 74 H N 2.121 121.035 119.070 -0.260 0.000 2.307 74 H HA 0.137 4.693 4.556 -0.000 0.000 0.303 74 H C 2.446 177.479 175.328 -0.492 0.000 1.073 74 H CA 1.442 56.949 56.048 -0.901 0.000 1.338 74 H CB -0.169 29.308 29.762 -0.474 0.000 1.389 74 H HN 0.242 nan 8.280 nan 0.000 0.503 75 R N 0.312 120.569 120.500 -0.404 0.000 2.117 75 R HA -0.114 4.226 4.340 -0.000 0.000 0.243 75 R C 2.109 178.225 176.300 -0.306 0.000 1.143 75 R CA 1.482 57.363 56.100 -0.365 0.000 0.968 75 R CB -0.083 30.124 30.300 -0.155 0.000 0.863 75 R HN 0.296 nan 8.270 nan 0.000 0.444 76 K N 0.378 120.644 120.400 -0.225 0.000 2.155 76 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 76 K C 2.045 178.535 176.600 -0.184 0.000 1.052 76 K CA 1.191 57.385 56.287 -0.156 0.000 0.948 76 K CB -0.127 32.323 32.500 -0.083 0.000 0.728 76 K HN 0.169 nan 8.250 nan 0.000 0.448 77 A N 1.160 123.815 122.820 -0.274 0.000 1.874 77 A HA -0.167 4.152 4.320 -0.000 0.000 0.214 77 A C 2.287 179.706 177.584 -0.274 0.000 1.189 77 A CA 1.345 53.236 52.037 -0.243 0.000 0.615 77 A CB -0.381 18.442 19.000 -0.296 0.000 0.830 77 A HN 0.212 nan 8.150 nan 0.000 0.443 78 Q N 0.191 119.722 119.800 -0.448 0.000 2.030 78 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 78 Q C 2.216 178.080 176.000 -0.227 0.000 0.986 78 Q CA 2.333 57.915 55.803 -0.367 0.000 0.843 78 Q CB -0.403 28.002 28.738 -0.556 0.000 0.904 78 Q HN 0.608 nan 8.270 nan 0.000 0.420 79 R N -0.705 119.662 120.500 -0.221 0.000 2.091 79 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 79 R C 2.046 178.283 176.300 -0.104 0.000 1.136 79 R CA 1.462 57.478 56.100 -0.141 0.000 0.959 79 R CB -0.487 29.739 30.300 -0.124 0.000 0.856 79 R HN 0.363 nan 8.270 nan 0.000 0.437 80 A N 0.173 122.930 122.820 -0.105 0.000 1.865 80 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 80 A C 2.271 179.821 177.584 -0.057 0.000 1.191 80 A CA 1.743 53.740 52.037 -0.068 0.000 0.623 80 A CB -0.684 18.281 19.000 -0.057 0.000 0.826 80 A HN 0.233 nan 8.150 nan 0.000 0.444 81 V N 1.027 120.899 119.914 -0.070 0.000 2.392 81 V HA -0.244 3.875 4.120 -0.000 0.000 0.249 81 V C 2.107 178.168 176.094 -0.055 0.000 1.059 81 V CA 2.104 64.371 62.300 -0.056 0.000 1.051 81 V CB -0.958 30.827 31.823 -0.063 0.000 0.658 81 V HN 0.544 nan 8.190 nan 0.000 0.455 82 N N -0.116 118.543 118.700 -0.068 0.000 2.459 82 N HA 0.020 4.760 4.740 -0.000 0.000 0.181 82 N C 1.480 176.964 175.510 -0.044 0.000 1.046 82 N CA 0.850 53.863 53.050 -0.061 0.000 0.904 82 N CB -0.096 38.348 38.487 -0.071 0.000 0.964 82 N HN 0.435 nan 8.380 nan 0.000 0.444 83 L N 0.306 121.507 121.223 -0.037 0.000 2.558 83 L HA 0.206 4.546 4.340 -0.000 0.000 0.225 83 L C 0.367 177.236 176.870 -0.003 0.000 1.128 83 L CA 0.034 54.861 54.840 -0.021 0.000 0.868 83 L CB 0.036 42.082 42.059 -0.022 0.000 1.006 83 L HN -0.026 nan 8.230 nan 0.000 0.454 84 I N 0.647 121.217 120.570 0.000 0.000 2.453 84 I HA -0.078 4.092 4.170 -0.000 0.000 0.300 84 I C 2.115 178.255 176.117 0.038 0.000 1.159 84 I CA 0.062 61.380 61.300 0.030 0.000 1.379 84 I CB 0.012 38.030 38.000 0.030 0.000 1.460 84 I HN 0.303 nan 8.210 nan 0.000 0.601 85 H N 5.741 124.844 119.070 0.055 0.000 2.422 85 H HA -0.193 4.363 4.556 -0.000 0.000 0.298 85 H C 1.082 176.474 175.328 0.107 0.000 1.098 85 H CA 1.062 57.145 56.048 0.059 0.000 1.315 85 H CB -0.303 29.493 29.762 0.057 0.000 1.382 85 H HN 0.551 nan 8.280 nan 0.000 0.523 86 F N 3.119 123.057 119.950 -0.020 0.000 2.556 86 F HA 0.173 4.700 4.527 -0.000 0.000 0.344 86 F C 1.168 176.938 175.800 -0.050 0.000 1.255 86 F CA -0.950 57.041 58.000 -0.014 0.000 1.091 86 F CB 0.227 39.243 39.000 0.026 0.000 1.325 86 F HN 0.271 nan 8.300 nan 0.000 0.627 87 Q N 2.974 122.554 119.800 -0.367 0.000 2.248 87 Q HA -0.211 4.129 4.340 -0.000 0.000 0.208 87 Q C 1.449 177.024 176.000 -0.709 0.000 0.984 87 Q CA 1.479 56.984 55.803 -0.496 0.000 0.875 87 Q CB -0.495 27.957 28.738 -0.477 0.000 0.910 87 Q HN 0.722 nan 8.270 nan 0.000 0.433 88 H N -0.542 117.917 119.070 -1.018 0.000 2.533 88 H HA 0.148 4.704 4.556 -0.000 0.000 0.271 88 H C 0.280 175.139 175.328 -0.781 0.000 1.000 88 H CA -0.008 55.502 56.048 -0.898 0.000 1.149 88 H CB 0.227 29.528 29.762 -0.768 0.000 1.375 88 H HN -0.009 nan 8.280 nan 0.000 0.582 89 S N 0.877 116.181 115.700 -0.660 0.000 2.465 89 S HA -0.069 4.401 4.470 -0.000 0.000 0.280 89 S C 1.205 175.834 174.600 0.049 0.000 1.232 89 S CA -0.465 57.711 58.200 -0.039 0.000 1.066 89 S CB 0.108 63.389 63.200 0.134 0.000 0.929 89 S HN 0.350 nan 8.310 nan 0.000 0.494 90 Y N 4.675 124.986 120.300 0.018 0.000 2.274 90 Y HA -0.072 4.478 4.550 -0.000 0.000 0.290 90 Y C 2.084 177.995 175.900 0.018 0.000 1.145 90 Y CA 1.867 59.975 58.100 0.014 0.000 1.203 90 Y CB -0.002 38.478 38.460 0.033 0.000 0.984 90 Y HN 0.717 nan 8.280 nan 0.000 0.533 91 E N 0.544 120.817 120.200 0.122 0.000 2.077 91 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 91 E C 2.148 178.725 176.600 -0.039 0.000 0.989 91 E CA 1.323 57.746 56.400 0.039 0.000 0.800 91 E CB -0.359 29.395 29.700 0.089 0.000 0.746 91 E HN 0.492 nan 8.360 nan 0.000 0.452 92 K N 1.084 121.470 120.400 -0.024 0.000 2.063 92 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 92 K C 2.351 178.891 176.600 -0.100 0.000 1.048 92 K CA 2.236 58.492 56.287 -0.051 0.000 0.928 92 K CB -0.003 32.464 32.500 -0.054 0.000 0.713 92 K HN 0.039 nan 8.250 nan 0.000 0.442 93 K N 1.577 121.883 120.400 -0.157 0.000 2.062 93 K HA -0.118 4.202 4.320 -0.000 0.000 0.205 93 K C 1.930 178.386 176.600 -0.240 0.000 1.051 93 K CA 1.669 57.836 56.287 -0.199 0.000 0.941 93 K CB -0.514 31.841 32.500 -0.240 0.000 0.719 93 K HN 0.309 nan 8.250 nan 0.000 0.440 94 K N 0.107 120.301 120.400 -0.344 0.000 2.103 94 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 94 K C 2.131 178.658 176.600 -0.121 0.000 1.048 94 K CA 1.350 57.471 56.287 -0.276 0.000 0.930 94 K CB -0.288 32.048 32.500 -0.272 0.000 0.716 94 K HN 0.364 nan 8.250 nan 0.000 0.444 95 L N 0.200 121.372 121.223 -0.085 0.000 2.156 95 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 95 L C 2.562 179.421 176.870 -0.019 0.000 1.095 95 L CA 0.782 55.604 54.840 -0.030 0.000 0.770 95 L CB -0.297 41.752 42.059 -0.016 0.000 0.914 95 L HN 0.241 nan 8.230 nan 0.000 0.439 96 Q N 0.611 120.383 119.800 -0.047 0.000 2.119 96 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 96 Q C 2.230 178.219 176.000 -0.019 0.000 0.972 96 Q CA 1.459 57.242 55.803 -0.034 0.000 0.847 96 Q CB -0.068 28.636 28.738 -0.056 0.000 0.903 96 Q HN 0.263 nan 8.270 nan 0.000 0.433 97 R N -0.719 119.756 120.500 -0.041 0.000 2.073 97 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 97 R C 2.121 178.420 176.300 -0.002 0.000 1.134 97 R CA 1.617 57.697 56.100 -0.033 0.000 0.952 97 R CB -0.092 30.177 30.300 -0.052 0.000 0.850 97 R HN 0.265 nan 8.270 nan 0.000 0.433 98 Q N 0.585 120.394 119.800 0.015 0.000 2.077 98 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 98 Q C 2.254 178.321 176.000 0.112 0.000 0.989 98 Q CA 1.838 57.672 55.803 0.051 0.000 0.853 98 Q CB -0.306 28.468 28.738 0.060 0.000 0.907 98 Q HN 0.490 nan 8.270 nan 0.000 0.418 99 I N 1.300 121.967 120.570 0.162 0.000 2.127 99 I HA -0.301 3.869 4.170 -0.000 0.000 0.241 99 I C 1.789 178.041 176.117 0.226 0.000 1.075 99 I CA 1.398 62.885 61.300 0.312 0.000 1.334 99 I CB -0.436 37.676 38.000 0.186 0.000 1.040 99 I HN 0.129 nan 8.210 nan 0.000 0.405 100 D N 0.890 121.341 120.400 0.084 0.000 2.123 100 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 100 D C 2.353 178.607 176.300 -0.077 0.000 0.992 100 D CA 1.254 55.254 54.000 -0.001 0.000 0.833 100 D CB -0.332 40.448 40.800 -0.033 0.000 0.954 100 D HN 0.323 nan 8.370 nan 0.000 0.455 101 L N 0.494 121.677 121.223 -0.067 0.000 1.989 101 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 101 L C 2.649 179.441 176.870 -0.129 0.000 1.071 101 L CA 0.823 55.582 54.840 -0.135 0.000 0.749 101 L CB -0.433 41.611 42.059 -0.025 0.000 0.890 101 L HN -0.057 nan 8.230 nan 0.000 0.431 102 V N -0.048 119.835 119.914 -0.053 0.000 2.255 102 V HA -0.336 3.784 4.120 -0.000 0.000 0.247 102 V C 2.882 178.921 176.094 -0.092 0.000 1.051 102 V CA 2.122 64.346 62.300 -0.126 0.000 1.018 102 V CB -1.031 30.567 31.823 -0.376 0.000 0.641 102 V HN 0.507 nan 8.190 nan 0.000 0.445 103 L N 0.206 121.423 121.223 -0.010 0.000 2.043 103 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 103 L C 2.805 179.607 176.870 -0.114 0.000 1.075 103 L CA 3.599 58.407 54.840 -0.054 0.000 0.752 103 L CB -2.149 39.868 42.059 -0.070 0.000 0.891 103 L HN 0.548 nan 8.230 nan 0.000 0.432 104 K N -1.039 119.233 120.400 -0.214 0.000 2.002 104 K HA -0.164 4.156 4.320 -0.000 0.000 0.209 104 K C 1.779 178.253 176.600 -0.208 0.000 1.048 104 K CA 1.712 57.801 56.287 -0.331 0.000 0.930 104 K CB -1.296 30.798 32.500 -0.677 0.000 0.714 104 K HN 0.892 nan 8.250 nan 0.000 0.438 105 Y N 0.269 120.550 120.300 -0.031 0.000 2.583 105 Y HA 0.294 4.844 4.550 -0.000 0.000 0.294 105 Y C 0.270 176.142 175.900 -0.047 0.000 1.170 105 Y CA -0.927 57.152 58.100 -0.035 0.000 1.265 105 Y CB 0.391 38.830 38.460 -0.035 0.000 1.119 105 Y HN 0.193 nan 8.280 nan 0.000 0.522 106 N N -0.291 118.444 118.700 0.059 0.000 2.308 106 N HA 0.176 4.916 4.740 -0.000 0.000 0.283 106 N C -1.261 174.245 175.510 -0.007 0.000 1.105 106 N CA -0.369 52.688 53.050 0.011 0.000 0.840 106 N CB 2.283 40.744 38.487 -0.043 0.000 1.633 106 N HN -0.175 nan 8.380 nan 0.000 0.476 107 T N 2.246 116.798 114.554 -0.003 0.000 2.891 107 T HA 0.328 4.678 4.350 -0.000 0.000 0.315 107 T C 0.895 175.595 174.700 -0.000 0.000 1.054 107 T CA -0.421 61.678 62.100 -0.001 0.000 0.958 107 T CB -0.113 68.757 68.868 0.003 0.000 1.008 107 T HN 0.192 nan 8.240 nan 0.000 0.521 108 L N 2.785 124.012 121.223 0.008 0.000 2.499 108 L HA 0.348 4.688 4.340 -0.000 0.000 0.281 108 L C 1.128 178.024 176.870 0.043 0.000 1.234 108 L CA 0.020 54.884 54.840 0.039 0.000 0.839 108 L CB -0.430 41.686 42.059 0.096 0.000 1.104 108 L HN 0.881 nan 8.230 nan 0.000 0.500 109 K N 0.000 120.433 120.400 0.055 0.000 2.780 109 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 109 K CA 0.000 56.315 56.287 0.046 0.000 0.838 109 K CB 0.000 32.531 32.500 0.051 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543