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 2kiq_1_A DATA FIRST_RESID 5 DATA SEQUENCE IMQAKEDFKK MMEEAKFNPR ATFSEFAAKH AKDSRFKAIE KMKDREALFN DATA SEQUENCE EFVAAAR 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 5 I HA 0.000 4.176 4.170 0.010 0.000 0.288 5 I C 0.000 176.127 176.117 0.016 0.000 1.063 5 I CA 0.000 61.307 61.300 0.012 0.000 1.566 5 I CB 0.000 38.008 38.000 0.013 0.000 1.214 6 M N -0.240 119.369 119.600 0.015 0.000 2.642 6 M HA -0.375 4.114 4.480 0.016 0.000 0.184 6 M C 0.473 176.792 176.300 0.032 0.000 0.572 6 M CA 1.105 56.417 55.300 0.021 0.000 0.537 6 M CB -0.930 31.683 32.600 0.022 0.000 1.960 6 M HN -0.115 8.181 8.290 0.011 0.000 0.659 7 Q N 0.495 120.312 119.800 0.029 0.000 2.061 7 Q HA -0.347 4.015 4.340 0.037 0.000 0.204 7 Q C 1.040 177.070 176.000 0.050 0.000 0.984 7 Q CA 3.189 59.014 55.803 0.036 0.000 0.846 7 Q CB 0.100 28.855 28.738 0.029 0.000 0.902 7 Q HN 0.400 8.616 8.270 0.022 0.068 0.421 8 A N -1.279 121.568 122.820 0.045 0.000 1.902 8 A HA -0.223 4.141 4.320 0.072 0.000 0.217 8 A C 1.906 179.546 177.584 0.093 0.000 1.181 8 A CA 2.886 54.959 52.037 0.060 0.000 0.623 8 A CB -1.151 17.866 19.000 0.029 0.000 0.818 8 A HN 0.255 8.424 8.150 0.032 0.000 0.443 9 K N -1.748 118.693 120.400 0.068 0.000 2.057 9 K HA -0.340 4.041 4.320 0.102 0.000 0.206 9 K C 2.146 178.832 176.600 0.143 0.000 1.050 9 K CA 3.205 59.548 56.287 0.093 0.000 0.935 9 K CB -0.301 32.226 32.500 0.045 0.000 0.715 9 K HN 0.032 8.308 8.250 0.043 0.000 0.439 10 E N -1.359 118.900 120.200 0.098 0.000 2.077 10 E HA -0.314 4.091 4.350 0.090 0.000 0.193 10 E C 2.360 179.015 176.600 0.092 0.000 0.989 10 E CA 2.981 59.433 56.400 0.087 0.000 0.800 10 E CB -0.515 29.220 29.700 0.058 0.000 0.746 10 E HN 0.212 8.509 8.360 0.075 0.108 0.452 11 D N -0.154 120.305 120.400 0.098 0.000 2.144 11 D HA -0.236 4.439 4.640 0.059 0.000 0.199 11 D C 2.379 178.740 176.300 0.101 0.000 0.984 11 D CA 3.137 57.190 54.000 0.088 0.000 0.834 11 D CB -0.452 40.402 40.800 0.090 0.000 0.955 11 D HN -0.045 8.382 8.370 0.096 0.000 0.465 12 F N 0.861 120.826 119.950 0.027 0.000 2.102 12 F HA -0.384 4.165 4.527 0.036 0.000 0.298 12 F C 1.127 176.932 175.800 0.008 0.000 1.105 12 F CA 3.587 61.602 58.000 0.026 0.000 1.239 12 F CB 0.352 39.368 39.000 0.027 0.000 0.991 12 F HN -0.417 7.965 8.300 0.277 0.085 0.474 13 K N -1.388 119.070 120.400 0.097 0.000 2.057 13 K HA -0.455 3.856 4.320 -0.015 0.000 0.207 13 K C 2.327 178.898 176.600 -0.049 0.000 1.049 13 K CA 3.710 60.012 56.287 0.025 0.000 0.931 13 K CB -0.276 32.293 32.500 0.115 0.000 0.714 13 K HN -0.327 8.053 8.250 0.218 0.000 0.440 14 K N -1.519 118.871 120.400 -0.016 0.000 2.057 14 K HA -0.321 4.159 4.320 0.009 -0.155 0.207 14 K C 2.499 179.066 176.600 -0.056 0.000 1.049 14 K CA 3.324 59.604 56.287 -0.012 0.000 0.931 14 K CB -0.185 32.322 32.500 0.012 0.000 0.714 14 K HN -0.197 8.064 8.250 0.019 0.000 0.440 15 M N 0.555 120.082 119.600 -0.122 0.000 2.099 15 M HA -0.307 4.133 4.480 -0.068 0.000 0.262 15 M C 1.813 177.982 176.300 -0.219 0.000 1.067 15 M CA 2.438 57.646 55.300 -0.152 0.000 1.124 15 M CB -0.028 32.451 32.600 -0.201 0.000 1.353 15 M HN -0.437 7.777 8.290 -0.128 0.000 0.410 16 M N -2.377 116.971 119.600 -0.419 0.000 2.117 16 M HA -0.406 3.731 4.480 -0.571 0.000 0.262 16 M C 2.249 178.339 176.300 -0.349 0.000 1.065 16 M CA 2.523 57.452 55.300 -0.618 0.000 1.114 16 M CB -0.949 31.050 32.600 -1.001 0.000 1.361 16 M HN -0.245 7.748 8.290 -0.495 0.000 0.408 17 E N -3.605 116.553 120.200 -0.071 0.000 2.208 17 E HA -0.241 4.332 4.350 0.373 0.000 0.193 17 E C 2.486 179.149 176.600 0.105 0.000 0.988 17 E CA 2.256 58.751 56.400 0.159 0.000 0.828 17 E CB -0.380 29.408 29.700 0.146 0.000 0.763 17 E HN -0.107 8.193 8.360 -0.099 0.000 0.478 18 E N -1.036 119.192 120.200 0.046 0.000 2.400 18 E HA -0.006 4.384 4.350 0.066 0.000 0.195 18 E C 0.662 177.318 176.600 0.092 0.000 1.012 18 E CA 0.967 57.402 56.400 0.059 0.000 0.875 18 E CB 0.510 30.231 29.700 0.035 0.000 0.859 18 E HN -0.479 7.767 8.360 -0.001 0.113 0.498 19 A N -1.802 121.083 122.820 0.107 0.000 2.337 19 A HA -0.003 4.439 4.320 0.204 0.000 0.227 19 A C -0.596 177.210 177.584 0.370 0.000 1.259 19 A CA -1.151 51.018 52.037 0.219 0.000 0.870 19 A CB -0.162 18.954 19.000 0.194 0.000 0.927 19 A HN -0.502 7.560 8.150 0.044 0.115 0.497 20 K N -0.535 120.025 120.400 0.268 0.000 2.419 20 K HA -0.268 4.179 4.320 0.212 0.000 0.258 20 K C -0.727 176.049 176.600 0.293 0.000 1.089 20 K CA 1.463 57.885 56.287 0.225 0.000 1.180 20 K CB -1.331 31.238 32.500 0.115 0.000 0.778 20 K HN -0.331 7.947 8.250 0.193 0.087 0.492 21 F N 1.291 121.347 119.950 0.175 0.000 2.664 21 F HA 0.330 4.962 4.527 0.175 0.000 0.329 21 F C -1.462 174.434 175.800 0.160 0.000 1.090 21 F CA -2.725 55.395 58.000 0.200 0.000 0.978 21 F CB 1.153 40.363 39.000 0.351 0.000 1.378 21 F HN -0.311 7.824 8.300 -0.275 0.000 0.495 22 N N 1.765 120.611 118.700 0.243 0.000 2.301 22 N HA 0.002 4.763 4.740 0.035 0.000 0.267 22 N C 0.035 175.531 175.510 -0.023 0.000 1.304 22 N CA -0.124 52.993 53.050 0.112 0.000 0.851 22 N CB -0.103 38.508 38.487 0.208 0.000 1.070 22 N HN 0.140 8.763 8.380 0.406 0.000 0.483 23 P HA -0.061 4.133 4.420 -0.376 0.000 0.226 23 P C -0.455 176.844 177.300 -0.001 0.000 1.153 23 P CA 1.427 64.410 63.100 -0.195 0.000 0.777 23 P CB 0.238 31.817 31.700 -0.201 0.000 0.794 24 R N -3.225 117.320 120.500 0.076 0.000 2.317 24 R HA 0.035 4.441 4.340 0.111 0.000 0.208 24 R C -0.128 176.304 176.300 0.220 0.000 0.914 24 R CA -0.315 55.859 56.100 0.124 0.000 1.060 24 R CB -0.101 30.250 30.300 0.086 0.000 1.015 24 R HN -0.390 7.860 8.270 0.060 0.056 0.498 25 A N 0.003 123.021 122.820 0.331 0.000 2.386 25 A HA 0.004 4.501 4.320 0.295 0.000 0.248 25 A C -0.985 176.928 177.584 0.548 0.000 1.082 25 A CA 0.031 52.323 52.037 0.424 0.000 0.789 25 A CB 0.656 20.000 19.000 0.574 0.000 1.025 25 A HN -0.604 7.569 8.150 0.324 0.171 0.490 26 T N -2.866 111.907 114.554 0.365 0.000 2.912 26 T HA 0.129 4.751 4.350 0.454 0.000 0.280 26 T C 0.628 175.244 174.700 -0.140 0.000 0.989 26 T CA -2.544 59.709 62.100 0.256 0.000 0.995 26 T CB 2.427 71.379 68.868 0.140 0.000 1.077 26 T HN -0.487 7.907 8.240 0.258 0.000 0.531 27 F N 2.310 121.795 119.950 -0.774 0.000 2.134 27 F HA -0.378 2.987 4.527 -1.937 0.000 0.299 27 F C 1.195 176.786 175.800 -0.347 0.000 1.097 27 F CA 3.404 60.748 58.000 -1.093 0.000 1.264 27 F CB -0.271 38.291 39.000 -0.731 0.000 1.001 27 F HN 0.696 8.879 8.300 -0.194 0.000 0.479 28 S N -1.042 114.488 115.700 -0.283 0.000 2.370 28 S HA -0.352 3.902 4.470 -0.360 0.000 0.226 28 S C 2.382 176.817 174.600 -0.276 0.000 1.033 28 S CA 4.275 62.317 58.200 -0.264 0.000 1.011 28 S CB -0.558 62.602 63.200 -0.067 0.000 0.852 28 S HN 0.034 8.304 8.310 -0.066 0.000 0.457 29 E N 1.432 121.534 120.200 -0.163 0.000 2.046 29 E HA -0.250 4.028 4.350 -0.120 0.000 0.190 29 E C 2.232 178.742 176.600 -0.149 0.000 0.982 29 E CA 2.465 58.803 56.400 -0.103 0.000 0.800 29 E CB -0.214 29.501 29.700 0.024 0.000 0.756 29 E HN -0.860 7.432 8.360 -0.112 0.000 0.449 30 F N 0.909 120.688 119.950 -0.285 0.000 2.146 30 F HA -0.356 4.051 4.527 -0.200 0.000 0.298 30 F C 1.182 176.783 175.800 -0.332 0.000 1.096 30 F CA 3.192 61.013 58.000 -0.299 0.000 1.275 30 F CB 0.164 38.959 39.000 -0.342 0.000 1.008 30 F HN -0.202 8.064 8.300 -0.056 0.000 0.480 31 A N -0.978 121.495 122.820 -0.579 0.000 1.930 31 A HA -0.397 3.533 4.320 -0.650 0.000 0.217 31 A C 1.417 178.541 177.584 -0.766 0.000 1.175 31 A CA 2.830 54.390 52.037 -0.795 0.000 0.627 31 A CB -0.753 17.544 19.000 -1.172 0.000 0.815 31 A HN 0.789 8.435 8.150 -0.650 0.114 0.443 32 A N -2.121 120.371 122.820 -0.546 0.000 1.940 32 A HA -0.298 3.774 4.320 -0.413 0.000 0.219 32 A C 1.539 178.871 177.584 -0.420 0.000 1.176 32 A CA 2.809 54.596 52.037 -0.416 0.000 0.631 32 A CB -0.835 17.998 19.000 -0.278 0.000 0.814 32 A HN -0.352 7.501 8.150 -0.494 0.000 0.446 33 K N -2.755 117.368 120.400 -0.462 0.000 2.062 33 K HA -0.219 3.853 4.320 -0.413 0.000 0.205 33 K C 2.344 178.527 176.600 -0.695 0.000 1.051 33 K CA 2.404 58.373 56.287 -0.529 0.000 0.941 33 K CB 0.266 32.432 32.500 -0.555 0.000 0.719 33 K HN -0.672 7.190 8.250 -0.464 0.110 0.440 34 H N -2.795 115.889 119.070 -0.642 0.000 2.551 34 H HA 0.140 4.471 4.556 -0.374 0.000 0.271 34 H C 1.557 176.578 175.328 -0.512 0.000 0.984 34 H CA 0.962 56.704 56.048 -0.510 0.000 1.164 34 H CB 0.175 29.614 29.762 -0.537 0.000 1.437 34 H HN -0.423 7.484 8.280 -0.620 0.000 0.550 35 A N 0.925 123.349 122.820 -0.659 0.000 1.948 35 A HA -0.330 3.001 4.320 -1.648 0.000 0.220 35 A C 0.383 177.782 177.584 -0.309 0.000 1.177 35 A CA 3.176 54.728 52.037 -0.807 0.000 0.636 35 A CB -0.570 18.069 19.000 -0.601 0.000 0.815 35 A HN -0.008 7.526 8.150 -0.643 0.230 0.449 36 K N -4.521 115.747 120.400 -0.221 0.000 2.418 36 K HA -0.077 4.203 4.320 -0.068 0.000 0.195 36 K C -0.095 176.485 176.600 -0.034 0.000 1.035 36 K CA 0.094 56.318 56.287 -0.105 0.000 1.003 36 K CB -0.275 32.150 32.500 -0.125 0.000 0.793 36 K HN -0.104 7.961 8.250 -0.283 0.015 0.494 37 D N 0.938 121.331 120.400 -0.011 0.000 2.424 37 D HA -0.013 4.649 4.640 0.036 0.000 0.244 37 D C 0.828 177.213 176.300 0.141 0.000 1.134 37 D CA 0.885 54.930 54.000 0.075 0.000 0.881 37 D CB 1.371 42.256 40.800 0.141 0.000 1.191 37 D HN -0.311 7.812 8.370 -0.072 0.203 0.445 38 S N 5.000 120.764 115.700 0.106 0.000 2.399 38 S HA -0.308 4.220 4.470 0.097 0.000 0.231 38 S C 1.582 176.261 174.600 0.132 0.000 1.022 38 S CA 3.468 61.729 58.200 0.102 0.000 0.983 38 S CB 0.247 63.487 63.200 0.067 0.000 0.803 38 S HN 0.429 8.786 8.310 0.078 0.000 0.480 39 R N -0.162 120.436 120.500 0.162 0.000 2.189 39 R HA -0.268 4.155 4.340 0.139 0.000 0.223 39 R C 1.913 178.351 176.300 0.230 0.000 1.092 39 R CA 2.540 58.753 56.100 0.189 0.000 0.989 39 R CB -0.129 30.305 30.300 0.222 0.000 0.876 39 R HN -0.143 8.531 8.270 0.156 -0.310 0.457 40 F N 0.307 120.344 119.950 0.145 0.000 2.084 40 F HA -0.287 4.376 4.527 0.226 0.000 0.296 40 F C 1.211 177.065 175.800 0.090 0.000 1.111 40 F CA 3.135 61.226 58.000 0.151 0.000 1.224 40 F CB 0.579 39.647 39.000 0.113 0.000 0.991 40 F HN -0.599 7.759 8.300 0.365 0.160 0.471 41 K N -2.641 117.861 120.400 0.170 0.000 2.365 41 K HA -0.223 4.105 4.320 0.013 0.000 0.199 41 K C 0.837 177.430 176.600 -0.011 0.000 1.045 41 K CA 1.937 58.265 56.287 0.068 0.000 0.962 41 K CB -0.675 31.903 32.500 0.130 0.000 0.759 41 K HN -0.683 7.746 8.250 0.297 0.000 0.469 42 A N -1.010 121.811 122.820 0.002 0.000 1.972 42 A HA -0.123 4.197 4.320 0.000 0.000 0.219 42 A C 0.399 177.947 177.584 -0.059 0.000 1.169 42 A CA 1.604 53.636 52.037 -0.009 0.000 0.635 42 A CB -0.046 18.970 19.000 0.026 0.000 0.810 42 A HN -0.502 7.519 8.150 0.042 0.155 0.446 43 I N -0.288 120.206 120.570 -0.127 0.000 2.337 43 I HA -0.162 3.929 4.170 -0.132 0.000 0.291 43 I C -0.267 175.745 176.117 -0.175 0.000 1.046 43 I CA -0.156 61.038 61.300 -0.175 0.000 1.324 43 I CB 0.399 38.230 38.000 -0.283 0.000 1.409 43 I HN -0.854 7.249 8.210 -0.150 0.017 0.494 44 E N 7.312 127.440 120.200 -0.120 0.000 2.072 44 E HA -0.208 4.094 4.350 -0.080 0.000 0.190 44 E C 0.259 176.796 176.600 -0.105 0.000 0.982 44 E CA 1.577 57.922 56.400 -0.092 0.000 0.803 44 E CB 0.096 29.760 29.700 -0.060 0.000 0.755 44 E HN 0.329 8.627 8.360 -0.103 0.000 0.453 45 K N -0.232 120.096 120.400 -0.120 0.000 2.310 45 K HA 0.013 4.279 4.320 -0.089 0.000 0.290 45 K C 0.352 176.856 176.600 -0.159 0.000 1.077 45 K CA -0.693 55.524 56.287 -0.118 0.000 0.922 45 K CB -0.117 32.317 32.500 -0.110 0.000 1.057 45 K HN -0.219 7.958 8.250 -0.121 0.000 0.479 46 M N 5.797 125.321 119.600 -0.126 0.000 2.229 46 M HA -0.404 3.983 4.480 -0.156 0.000 0.264 46 M C 1.447 177.628 176.300 -0.198 0.000 1.063 46 M CA 4.367 59.590 55.300 -0.128 0.000 1.114 46 M CB -0.165 32.421 32.600 -0.023 0.000 1.387 46 M HN 0.778 9.014 8.290 -0.089 0.000 0.420 47 K N -1.201 119.109 120.400 -0.151 0.000 2.097 47 K HA -0.304 3.917 4.320 -0.165 0.000 0.206 47 K C 2.110 178.605 176.600 -0.173 0.000 1.049 47 K CA 3.594 59.791 56.287 -0.150 0.000 0.933 47 K CB -0.605 31.838 32.500 -0.094 0.000 0.717 47 K HN 0.073 8.234 8.250 -0.115 0.021 0.442 48 D N -1.314 118.981 120.400 -0.175 0.000 2.117 48 D HA -0.218 4.340 4.640 -0.136 0.000 0.198 48 D C 2.009 178.165 176.300 -0.239 0.000 0.982 48 D CA 3.062 56.954 54.000 -0.180 0.000 0.828 48 D CB -0.062 40.629 40.800 -0.182 0.000 0.967 48 D HN -0.572 7.698 8.370 -0.167 0.000 0.464 49 R N -1.233 119.077 120.500 -0.316 0.000 2.081 49 R HA -0.328 3.772 4.340 -0.399 0.000 0.235 49 R C 2.329 178.425 176.300 -0.342 0.000 1.131 49 R CA 3.501 59.403 56.100 -0.329 0.000 0.960 49 R CB -0.037 30.124 30.300 -0.232 0.000 0.856 49 R HN -0.733 7.356 8.270 -0.301 0.000 0.436 50 E N -0.132 119.718 120.200 -0.584 0.000 2.072 50 E HA -0.299 3.512 4.350 -0.898 0.000 0.191 50 E C 2.040 178.563 176.600 -0.129 0.000 0.985 50 E CA 2.924 58.980 56.400 -0.575 0.000 0.801 50 E CB -0.060 29.340 29.700 -0.500 0.000 0.750 50 E HN -0.142 7.901 8.360 -0.527 0.000 0.452 51 A N -0.220 122.537 122.820 -0.105 0.000 1.877 51 A HA -0.245 4.073 4.320 -0.003 0.000 0.216 51 A C 2.350 179.961 177.584 0.045 0.000 1.186 51 A CA 3.156 55.179 52.037 -0.022 0.000 0.620 51 A CB -0.737 18.236 19.000 -0.046 0.000 0.822 51 A HN 0.184 8.130 8.150 -0.162 0.106 0.443 52 L N -1.990 119.265 121.223 0.052 0.000 2.046 52 L HA -0.329 4.091 4.340 0.134 0.000 0.208 52 L C 2.488 179.516 176.870 0.263 0.000 1.077 52 L CA 2.752 57.685 54.840 0.156 0.000 0.747 52 L CB -0.256 41.898 42.059 0.159 0.000 0.896 52 L HN -0.153 8.064 8.230 -0.021 0.000 0.432 53 F N 0.432 120.480 119.950 0.163 0.000 2.102 53 F HA -0.468 4.234 4.527 0.292 0.000 0.298 53 F C 1.265 177.199 175.800 0.225 0.000 1.105 53 F CA 4.052 62.197 58.000 0.241 0.000 1.239 53 F CB 0.199 39.361 39.000 0.270 0.000 0.991 53 F HN 0.200 8.693 8.300 0.322 0.000 0.474 54 N N -1.613 117.243 118.700 0.260 0.000 2.120 54 N HA -0.408 4.428 4.740 0.161 0.000 0.188 54 N C 2.145 177.677 175.510 0.037 0.000 1.024 54 N CA 3.239 56.376 53.050 0.145 0.000 0.852 54 N CB -0.668 37.901 38.487 0.137 0.000 1.003 54 N HN -0.036 8.531 8.380 0.311 0.000 0.424 55 E N 1.022 121.258 120.200 0.059 0.000 2.072 55 E HA -0.284 4.066 4.350 0.001 0.000 0.191 55 E C 2.191 178.791 176.600 -0.001 0.000 0.985 55 E CA 2.807 59.224 56.400 0.030 0.000 0.801 55 E CB -0.015 29.720 29.700 0.058 0.000 0.750 55 E HN -0.342 8.076 8.360 0.096 0.000 0.452 56 F N 1.249 121.140 119.950 -0.098 0.000 2.102 56 F HA -0.348 4.121 4.527 -0.096 0.000 0.298 56 F C 1.687 177.350 175.800 -0.228 0.000 1.105 56 F CA 3.649 61.561 58.000 -0.147 0.000 1.239 56 F CB 0.267 39.173 39.000 -0.155 0.000 0.991 56 F HN 0.372 8.672 8.300 0.186 0.113 0.474 57 V N -0.760 118.983 119.914 -0.285 0.000 2.295 57 V HA -0.587 3.255 4.120 -0.463 0.000 0.246 57 V C 1.949 177.872 176.094 -0.285 0.000 1.049 57 V CA 4.381 66.471 62.300 -0.350 0.000 1.024 57 V CB -0.980 30.681 31.823 -0.269 0.000 0.648 57 V HN -0.001 8.074 8.190 -0.191 0.000 0.447 58 A N -0.397 122.312 122.820 -0.186 0.000 1.898 58 A HA -0.237 4.012 4.320 -0.118 0.000 0.216 58 A C 1.446 178.927 177.584 -0.171 0.000 1.181 58 A CA 2.833 54.789 52.037 -0.135 0.000 0.620 58 A CB -0.565 18.391 19.000 -0.073 0.000 0.819 58 A HN -0.291 7.771 8.150 -0.147 0.000 0.442 59 A N -1.528 121.163 122.820 -0.215 0.000 1.897 59 A HA -0.171 4.056 4.320 -0.155 0.000 0.215 59 A C 1.706 179.103 177.584 -0.312 0.000 1.181 59 A CA 1.580 53.483 52.037 -0.222 0.000 0.620 59 A CB 0.220 19.105 19.000 -0.192 0.000 0.821 59 A HN 0.113 8.022 8.150 -0.221 0.108 0.443 60 A N -1.022 121.487 122.820 -0.519 0.000 1.898 60 A HA -0.169 3.856 4.320 -0.491 0.000 0.216 60 A C 0.813 178.194 177.584 -0.338 0.000 1.181 60 A CA 1.178 52.879 52.037 -0.560 0.000 0.620 60 A CB 0.074 18.508 19.000 -0.944 0.000 0.819 60 A HN 0.126 7.784 8.150 -0.629 0.115 0.442 61 R N 0.000 120.329 120.500 -0.285 0.000 2.786 61 R HA 0.000 4.232 4.340 -0.181 0.000 0.208 61 R CA 0.000 55.987 56.100 -0.187 0.000 0.921 61 R CB 0.000 30.208 30.300 -0.154 0.000 0.687 61 R HN 0.000 8.080 8.270 -0.317 0.000 0.535