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_B 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 0.000 175.504 175.510 -0.010 0.000 1.280 52 N CA 0.000 53.045 53.050 -0.008 0.000 0.885 52 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 53 K N 2.655 123.050 120.400 -0.007 0.000 2.020 53 K HA -0.163 4.157 4.320 -0.000 0.000 0.212 53 K C 1.454 178.044 176.600 -0.018 0.000 1.050 53 K CA 1.979 58.260 56.287 -0.010 0.000 0.929 53 K CB -0.866 31.630 32.500 -0.007 0.000 0.714 53 K HN 0.705 nan 8.250 nan 0.000 0.443 54 K N 0.027 120.412 120.400 -0.025 0.000 2.218 54 K HA -0.093 4.226 4.320 -0.000 0.000 0.205 54 K C 2.115 178.692 176.600 -0.038 0.000 1.046 54 K CA 1.433 57.694 56.287 -0.044 0.000 0.933 54 K CB -0.356 32.102 32.500 -0.070 0.000 0.728 54 K HN 0.269 nan 8.250 nan 0.000 0.454 55 V N 0.387 120.284 119.914 -0.028 0.000 2.446 55 V HA -0.157 3.963 4.120 -0.000 0.000 0.244 55 V C 2.215 178.300 176.094 -0.015 0.000 1.039 55 V CA 1.031 63.317 62.300 -0.024 0.000 1.045 55 V CB 0.030 31.838 31.823 -0.024 0.000 0.681 55 V HN 0.023 nan 8.190 nan 0.000 0.459 56 V N 0.473 120.380 119.914 -0.013 0.000 2.295 56 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 56 V C 2.417 178.507 176.094 -0.006 0.000 1.049 56 V CA 2.376 64.672 62.300 -0.006 0.000 1.024 56 V CB -0.657 31.163 31.823 -0.005 0.000 0.648 56 V HN 0.602 nan 8.190 nan 0.000 0.447 57 D N 0.588 120.981 120.400 -0.012 0.000 2.087 57 D HA -0.190 4.450 4.640 -0.000 0.000 0.192 57 D C 2.188 178.481 176.300 -0.011 0.000 0.993 57 D CA 1.973 55.965 54.000 -0.013 0.000 0.828 57 D CB -0.257 40.529 40.800 -0.023 0.000 0.968 57 D HN 0.348 nan 8.370 nan 0.000 0.448 58 A N 0.167 122.977 122.820 -0.017 0.000 1.948 58 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 58 A C 2.244 179.832 177.584 0.006 0.000 1.177 58 A CA 2.047 54.076 52.037 -0.012 0.000 0.636 58 A CB -0.710 18.277 19.000 -0.020 0.000 0.815 58 A HN 0.424 nan 8.150 nan 0.000 0.449 59 Q N -0.877 118.927 119.800 0.006 0.000 2.016 59 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 59 Q C 2.589 178.604 176.000 0.024 0.000 0.978 59 Q CA 2.208 58.021 55.803 0.015 0.000 0.833 59 Q CB -0.344 28.400 28.738 0.009 0.000 0.895 59 Q HN 0.694 nan 8.270 nan 0.000 0.427 60 K N 0.638 121.048 120.400 0.017 0.000 2.147 60 K HA -0.019 4.301 4.320 -0.000 0.000 0.205 60 K C 1.965 178.585 176.600 0.033 0.000 1.049 60 K CA 1.450 57.750 56.287 0.021 0.000 0.936 60 K CB -1.009 31.499 32.500 0.012 0.000 0.722 60 K HN 0.359 nan 8.250 nan 0.000 0.446 61 A N 0.335 123.173 122.820 0.030 0.000 1.897 61 A HA 0.100 4.420 4.320 -0.000 0.000 0.215 61 A C 2.554 180.193 177.584 0.092 0.000 1.181 61 A CA 1.547 53.607 52.037 0.038 0.000 0.620 61 A CB -0.244 18.759 19.000 0.005 0.000 0.821 61 A HN 0.280 nan 8.150 nan 0.000 0.443 62 V N 0.190 120.163 119.914 0.099 0.000 2.453 62 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 62 V C 3.082 179.266 176.094 0.150 0.000 1.048 62 V CA 2.378 64.779 62.300 0.168 0.000 1.049 62 V CB -1.130 30.765 31.823 0.121 0.000 0.672 62 V HN 0.774 nan 8.190 nan 0.000 0.457 63 E N 0.281 120.533 120.200 0.087 0.000 2.051 63 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 63 E C 2.258 178.900 176.600 0.070 0.000 0.991 63 E CA 2.130 58.565 56.400 0.058 0.000 0.799 63 E CB -1.165 28.558 29.700 0.037 0.000 0.748 63 E HN 0.639 nan 8.360 nan 0.000 0.449 64 L N -0.637 120.641 121.223 0.092 0.000 2.131 64 L HA 0.204 4.544 4.340 -0.000 0.000 0.210 64 L C 2.705 179.675 176.870 0.167 0.000 1.092 64 L CA 2.364 57.264 54.840 0.099 0.000 0.759 64 L CB -1.373 40.738 42.059 0.086 0.000 0.903 64 L HN 0.587 nan 8.230 nan 0.000 0.435 65 F N 0.161 120.124 119.950 0.022 0.000 2.186 65 F HA -0.055 4.472 4.527 -0.000 0.000 0.299 65 F C 2.501 178.315 175.800 0.023 0.000 1.090 65 F CA 1.604 59.623 58.000 0.032 0.000 1.307 65 F CB -0.362 38.667 39.000 0.049 0.000 1.019 65 F HN 0.232 nan 8.300 nan 0.000 0.489 66 K N 0.314 120.637 120.400 -0.129 0.000 2.097 66 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 66 K C 2.480 178.988 176.600 -0.155 0.000 1.049 66 K CA 1.753 57.891 56.287 -0.249 0.000 0.933 66 K CB -0.465 31.965 32.500 -0.116 0.000 0.717 66 K HN 0.358 nan 8.250 nan 0.000 0.442 67 R N 1.106 121.573 120.500 -0.055 0.000 2.055 67 R HA -0.040 4.299 4.340 -0.000 0.000 0.226 67 R C 2.386 178.680 176.300 -0.011 0.000 1.135 67 R CA 1.856 57.940 56.100 -0.027 0.000 0.959 67 R CB -1.705 28.596 30.300 0.002 0.000 0.854 67 R HN 0.261 nan 8.270 nan 0.000 0.431 68 T N 0.289 114.863 114.554 0.034 0.000 2.777 68 T HA -0.016 4.334 4.350 -0.000 0.000 0.266 68 T C 0.414 175.158 174.700 0.074 0.000 1.040 68 T CA 0.777 62.917 62.100 0.067 0.000 1.141 68 T CB -0.210 68.727 68.868 0.115 0.000 0.868 68 T HN 0.653 nan 8.240 nan 0.000 0.444 69 R N 2.161 122.711 120.500 0.084 0.000 3.146 69 R HA -0.122 4.217 4.340 -0.000 0.000 0.250 69 R C -0.396 176.021 176.300 0.195 0.000 0.912 69 R CA 0.580 56.724 56.100 0.073 0.000 0.633 69 R CB -2.426 27.845 30.300 -0.048 0.000 1.180 69 R HN 0.666 nan 8.270 nan 0.000 0.464 70 T N -4.612 110.131 114.554 0.314 0.000 2.901 70 T HA 0.475 4.825 4.350 -0.000 0.000 0.293 70 T C 1.181 175.998 174.700 0.195 0.000 1.084 70 T CA -0.741 61.478 62.100 0.200 0.000 1.008 70 T CB 2.194 71.136 68.868 0.124 0.000 1.170 70 T HN -0.108 nan 8.240 nan 0.000 0.509 71 V N 1.254 121.241 119.914 0.122 0.000 2.490 71 V HA -0.068 4.052 4.120 -0.000 0.000 0.250 71 V C 2.973 179.085 176.094 0.030 0.000 1.061 71 V CA 2.323 64.681 62.300 0.096 0.000 1.064 71 V CB -1.555 30.307 31.823 0.066 0.000 0.670 71 V HN 1.054 nan 8.190 nan 0.000 0.461 72 A N 1.121 123.955 122.820 0.023 0.000 1.840 72 A HA -0.189 4.131 4.320 -0.000 0.000 0.214 72 A C 2.533 180.084 177.584 -0.055 0.000 1.198 72 A CA 2.330 54.357 52.037 -0.017 0.000 0.608 72 A CB -1.186 17.816 19.000 0.004 0.000 0.839 72 A HN 0.584 nan 8.150 nan 0.000 0.443 73 T N -2.171 112.381 114.554 -0.003 0.000 2.803 73 T HA -0.267 4.083 4.350 -0.000 0.000 0.269 73 T C 1.786 176.305 174.700 -0.302 0.000 1.052 73 T CA 1.951 64.039 62.100 -0.020 0.000 1.136 73 T CB -0.620 68.359 68.868 0.185 0.000 0.864 73 T HN 0.678 nan 8.240 nan 0.000 0.467 74 H N 1.964 120.640 119.070 -0.656 0.000 2.357 74 H HA 0.111 4.667 4.556 -0.000 0.000 0.301 74 H C 2.431 177.425 175.328 -0.556 0.000 1.082 74 H CA 1.522 56.860 56.048 -1.184 0.000 1.342 74 H CB -0.298 28.954 29.762 -0.850 0.000 1.389 74 H HN 0.320 nan 8.280 nan 0.000 0.511 75 R N 0.202 120.370 120.500 -0.553 0.000 2.091 75 R HA -0.122 4.218 4.340 -0.000 0.000 0.238 75 R C 2.468 178.568 176.300 -0.335 0.000 1.136 75 R CA 1.615 57.425 56.100 -0.484 0.000 0.959 75 R CB -0.158 29.981 30.300 -0.267 0.000 0.856 75 R HN 0.350 nan 8.270 nan 0.000 0.437 76 K N 0.572 120.824 120.400 -0.246 0.000 2.097 76 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 76 K C 2.039 178.548 176.600 -0.151 0.000 1.050 76 K CA 1.286 57.479 56.287 -0.157 0.000 0.938 76 K CB -0.028 32.414 32.500 -0.096 0.000 0.718 76 K HN 0.151 nan 8.250 nan 0.000 0.442 77 A N 0.786 123.487 122.820 -0.198 0.000 1.898 77 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 77 A C 2.066 179.586 177.584 -0.107 0.000 1.181 77 A CA 1.506 53.475 52.037 -0.114 0.000 0.620 77 A CB -0.578 18.374 19.000 -0.080 0.000 0.819 77 A HN 0.422 nan 8.150 nan 0.000 0.442 78 Q N -0.037 119.644 119.800 -0.199 0.000 2.084 78 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 78 Q C 2.172 178.105 176.000 -0.111 0.000 0.978 78 Q CA 2.081 57.800 55.803 -0.140 0.000 0.844 78 Q CB -0.310 28.285 28.738 -0.238 0.000 0.898 78 Q HN 0.635 nan 8.270 nan 0.000 0.426 79 R N -0.792 119.626 120.500 -0.138 0.000 2.075 79 R HA -0.059 4.281 4.340 -0.000 0.000 0.232 79 R C 2.061 178.317 176.300 -0.075 0.000 1.126 79 R CA 1.175 57.217 56.100 -0.097 0.000 0.963 79 R CB -0.404 29.835 30.300 -0.102 0.000 0.858 79 R HN 0.333 nan 8.270 nan 0.000 0.435 80 A N 0.342 123.117 122.820 -0.074 0.000 1.873 80 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 80 A C 2.255 179.805 177.584 -0.057 0.000 1.193 80 A CA 1.905 53.906 52.037 -0.060 0.000 0.629 80 A CB -0.865 18.109 19.000 -0.044 0.000 0.826 80 A HN 0.223 nan 8.150 nan 0.000 0.447 81 V N 1.004 120.893 119.914 -0.042 0.000 2.287 81 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 81 V C 2.330 178.403 176.094 -0.034 0.000 1.053 81 V CA 2.235 64.517 62.300 -0.030 0.000 1.027 81 V CB -1.029 30.787 31.823 -0.012 0.000 0.646 81 V HN 0.565 nan 8.190 nan 0.000 0.447 82 N N 0.172 118.852 118.700 -0.034 0.000 2.166 82 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 82 N C 1.737 177.231 175.510 -0.027 0.000 1.019 82 N CA 1.244 54.284 53.050 -0.016 0.000 0.856 82 N CB -0.419 38.059 38.487 -0.015 0.000 0.993 82 N HN 0.424 nan 8.380 nan 0.000 0.426 83 L N 0.875 122.048 121.223 -0.085 0.000 2.191 83 L HA -0.026 4.313 4.340 -0.000 0.000 0.212 83 L C 0.661 177.259 176.870 -0.454 0.000 1.103 83 L CA 0.421 55.131 54.840 -0.218 0.000 0.769 83 L CB -0.386 41.569 42.059 -0.174 0.000 0.908 83 L HN 0.066 nan 8.230 nan 0.000 0.438 84 I N 1.009 121.450 120.570 -0.215 0.000 2.680 84 I HA -0.126 4.044 4.170 -0.000 0.000 0.286 84 I C 1.305 177.388 176.117 -0.055 0.000 1.144 84 I CA 0.003 61.215 61.300 -0.148 0.000 1.370 84 I CB 0.226 38.205 38.000 -0.034 0.000 1.420 84 I HN 0.205 nan 8.210 nan 0.000 0.540 85 H N 5.461 124.565 119.070 0.057 0.000 2.529 85 H HA 0.013 4.569 4.556 -0.000 0.000 0.277 85 H C 0.348 175.701 175.328 0.042 0.000 0.999 85 H CA 0.302 56.368 56.048 0.030 0.000 1.256 85 H CB -0.102 29.666 29.762 0.010 0.000 1.402 85 H HN 0.480 nan 8.280 nan 0.000 0.566 86 F N 3.072 123.058 119.950 0.060 0.000 2.434 86 F HA 0.025 4.551 4.527 -0.000 0.000 0.358 86 F C 1.120 176.895 175.800 -0.042 0.000 1.136 86 F CA -0.699 57.307 58.000 0.010 0.000 1.157 86 F CB 0.726 39.744 39.000 0.030 0.000 1.167 86 F HN -0.092 nan 8.300 nan 0.000 0.539 87 Q N 3.404 123.227 119.800 0.037 0.000 2.172 87 Q HA -0.140 4.200 4.340 -0.000 0.000 0.200 87 Q C 1.482 177.521 176.000 0.064 0.000 0.964 87 Q CA 1.355 57.127 55.803 -0.051 0.000 0.855 87 Q CB -0.307 28.266 28.738 -0.274 0.000 0.918 87 Q HN 0.733 nan 8.270 nan 0.000 0.444 88 H N -0.127 119.189 119.070 0.411 0.000 2.547 88 H HA 0.158 4.714 4.556 -0.000 0.000 0.266 88 H C 0.503 176.014 175.328 0.306 0.000 0.988 88 H CA 0.034 56.304 56.048 0.370 0.000 1.147 88 H CB 0.009 30.016 29.762 0.409 0.000 1.365 88 H HN 0.027 nan 8.280 nan 0.000 0.589 89 S N 0.239 116.135 115.700 0.326 0.000 2.560 89 S HA -0.099 4.371 4.470 -0.000 0.000 0.284 89 S C 1.105 175.774 174.600 0.115 0.000 1.327 89 S CA -0.383 57.826 58.200 0.014 0.000 1.055 89 S CB 0.491 63.658 63.200 -0.056 0.000 0.868 89 S HN 0.370 nan 8.310 nan 0.000 0.506 90 Y N 2.985 123.272 120.300 -0.021 0.000 2.448 90 Y HA 0.213 4.762 4.550 -0.000 0.000 0.289 90 Y C 2.098 177.997 175.900 -0.000 0.000 1.114 90 Y CA 0.939 59.043 58.100 0.006 0.000 1.235 90 Y CB 0.084 38.543 38.460 -0.002 0.000 1.045 90 Y HN 0.708 nan 8.280 nan 0.000 0.554 91 E N 0.377 120.608 120.200 0.051 0.000 2.409 91 E HA -0.160 4.190 4.350 -0.000 0.000 0.198 91 E C 1.760 178.325 176.600 -0.059 0.000 1.024 91 E CA 0.597 56.993 56.400 -0.007 0.000 0.861 91 E CB 0.106 29.810 29.700 0.008 0.000 0.788 91 E HN 0.364 nan 8.360 nan 0.000 0.521 92 K N 1.335 121.699 120.400 -0.060 0.000 2.005 92 K HA -0.094 4.225 4.320 -0.000 0.000 0.206 92 K C 2.281 178.825 176.600 -0.093 0.000 1.044 92 K CA 2.134 58.393 56.287 -0.047 0.000 0.942 92 K CB -0.185 32.317 32.500 0.003 0.000 0.727 92 K HN -0.024 nan 8.250 nan 0.000 0.439 93 K N 1.517 121.814 120.400 -0.171 0.000 2.097 93 K HA -0.116 4.204 4.320 -0.000 0.000 0.205 93 K C 2.111 178.561 176.600 -0.250 0.000 1.050 93 K CA 1.926 58.086 56.287 -0.211 0.000 0.938 93 K CB -0.625 31.705 32.500 -0.283 0.000 0.718 93 K HN 0.382 nan 8.250 nan 0.000 0.442 94 K N -0.015 120.168 120.400 -0.361 0.000 2.002 94 K HA -0.030 4.289 4.320 -0.000 0.000 0.209 94 K C 2.464 179.001 176.600 -0.105 0.000 1.048 94 K CA 1.666 57.805 56.287 -0.246 0.000 0.930 94 K CB -0.683 31.689 32.500 -0.215 0.000 0.714 94 K HN 0.239 nan 8.250 nan 0.000 0.438 95 L N 0.758 121.935 121.223 -0.077 0.000 2.191 95 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 95 L C 2.299 179.167 176.870 -0.003 0.000 1.103 95 L CA 2.370 57.197 54.840 -0.022 0.000 0.769 95 L CB -1.602 40.450 42.059 -0.012 0.000 0.908 95 L HN 0.428 nan 8.230 nan 0.000 0.438 96 Q N -0.725 119.059 119.800 -0.026 0.000 2.172 96 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 96 Q C 2.367 178.369 176.000 0.003 0.000 0.964 96 Q CA 1.718 57.519 55.803 -0.002 0.000 0.855 96 Q CB -0.339 28.387 28.738 -0.019 0.000 0.918 96 Q HN 0.713 nan 8.270 nan 0.000 0.444 97 R N -0.604 119.881 120.500 -0.024 0.000 2.066 97 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 97 R C 1.901 178.200 176.300 -0.003 0.000 1.131 97 R CA 1.485 57.572 56.100 -0.022 0.000 0.955 97 R CB 0.017 30.294 30.300 -0.040 0.000 0.851 97 R HN 0.356 nan 8.270 nan 0.000 0.432 98 Q N 0.475 120.279 119.800 0.007 0.000 2.135 98 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 98 Q C 2.167 178.190 176.000 0.038 0.000 0.981 98 Q CA 1.031 56.841 55.803 0.013 0.000 0.856 98 Q CB -0.212 28.538 28.738 0.019 0.000 0.902 98 Q HN 0.381 nan 8.270 nan 0.000 0.425 99 I N 1.371 122.006 120.570 0.109 0.000 2.076 99 I HA -0.263 3.907 4.170 -0.000 0.000 0.237 99 I C 1.615 177.812 176.117 0.132 0.000 1.059 99 I CA 1.558 63.000 61.300 0.237 0.000 1.317 99 I CB -1.248 36.878 38.000 0.210 0.000 1.037 99 I HN 0.153 nan 8.210 nan 0.000 0.398 100 D N 0.874 121.304 120.400 0.049 0.000 2.190 100 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 100 D C 2.355 178.602 176.300 -0.088 0.000 0.992 100 D CA 0.899 54.888 54.000 -0.019 0.000 0.854 100 D CB -0.277 40.505 40.800 -0.029 0.000 0.936 100 D HN 0.291 nan 8.370 nan 0.000 0.462 101 L N -0.100 121.076 121.223 -0.077 0.000 2.217 101 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 101 L C 2.116 178.909 176.870 -0.129 0.000 1.107 101 L CA 0.438 55.208 54.840 -0.117 0.000 0.783 101 L CB -0.045 41.998 42.059 -0.027 0.000 0.919 101 L HN 0.022 nan 8.230 nan 0.000 0.442 102 V N -0.795 119.040 119.914 -0.132 0.000 2.488 102 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 102 V C 2.281 178.291 176.094 -0.141 0.000 1.046 102 V CA 0.899 63.079 62.300 -0.200 0.000 1.053 102 V CB -0.265 31.236 31.823 -0.537 0.000 0.679 102 V HN 0.224 nan 8.190 nan 0.000 0.458 103 L N 0.982 122.146 121.223 -0.099 0.000 2.083 103 L HA -0.134 4.205 4.340 -0.000 0.000 0.209 103 L C 2.800 179.590 176.870 -0.132 0.000 1.083 103 L CA 2.588 57.370 54.840 -0.097 0.000 0.752 103 L CB -1.188 40.804 42.059 -0.111 0.000 0.899 103 L HN 0.430 nan 8.230 nan 0.000 0.433 104 K N -1.203 119.055 120.400 -0.237 0.000 2.103 104 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 104 K C 1.779 178.192 176.600 -0.312 0.000 1.052 104 K CA 1.777 57.846 56.287 -0.363 0.000 0.945 104 K CB -1.200 30.919 32.500 -0.635 0.000 0.722 104 K HN 0.518 nan 8.250 nan 0.000 0.443 105 Y N 0.086 120.362 120.300 -0.039 0.000 2.485 105 Y HA 0.259 4.809 4.550 -0.000 0.000 0.260 105 Y C 0.366 176.240 175.900 -0.044 0.000 1.173 105 Y CA -0.971 57.106 58.100 -0.039 0.000 1.252 105 Y CB 0.670 39.104 38.460 -0.043 0.000 1.123 105 Y HN 0.186 nan 8.280 nan 0.000 0.524 106 N N -0.468 118.269 118.700 0.061 0.000 2.405 106 N HA 0.310 5.050 4.740 -0.000 0.000 0.285 106 N C -1.049 174.469 175.510 0.013 0.000 1.262 106 N CA -0.449 52.616 53.050 0.024 0.000 0.773 106 N CB 2.121 40.596 38.487 -0.020 0.000 1.490 106 N HN -0.256 nan 8.380 nan 0.000 0.486 107 T N 1.400 115.965 114.554 0.018 0.000 2.912 107 T HA 0.383 4.733 4.350 -0.000 0.000 0.326 107 T C 0.775 175.497 174.700 0.036 0.000 1.080 107 T CA -0.490 61.624 62.100 0.023 0.000 1.000 107 T CB 0.194 69.075 68.868 0.022 0.000 1.008 107 T HN 0.191 nan 8.240 nan 0.000 0.473 108 L N 2.341 123.598 121.223 0.056 0.000 2.456 108 L HA 0.363 4.703 4.340 -0.000 0.000 0.266 108 L C 1.219 178.135 176.870 0.077 0.000 1.258 108 L CA -0.029 54.870 54.840 0.099 0.000 0.823 108 L CB -0.389 41.765 42.059 0.159 0.000 1.100 108 L HN 0.862 nan 8.230 nan 0.000 0.531 109 K N 0.000 120.453 120.400 0.089 0.000 2.780 109 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 109 K CA 0.000 56.325 56.287 0.064 0.000 0.838 109 K CB 0.000 32.531 32.500 0.052 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543