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 1crf_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcNKLVPLF YKTcPAGKNL cYKMFMVSNL TVPVKRGcID VcPKNSALVK DATA SEQUENCE YVccNTDRcN 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 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 1 L C 0.000 176.858 176.870 -0.021 0.000 1.165 1 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 1 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 2 K N -0.246 120.143 120.400 -0.018 0.000 2.221 2 K HA 0.616 5.046 4.320 -0.010 -0.116 0.258 2 K C -1.549 175.041 176.600 -0.017 0.000 0.944 2 K CA -0.947 55.332 56.287 -0.014 0.000 0.823 2 K CB 2.494 34.986 32.500 -0.013 0.000 1.113 2 K HN -0.339 7.901 8.250 -0.017 0.000 0.431 3 c N 0.692 119.296 118.600 0.007 0.000 3.318 3 c HA 0.541 5.103 4.570 -0.013 0.000 0.329 3 c C -2.287 171.873 174.090 0.116 0.000 1.449 3 c CA -1.886 54.462 56.329 0.032 0.000 1.397 3 c CB 3.993 46.528 42.510 0.041 0.000 1.810 3 c HN 0.302 8.546 8.230 0.024 0.000 0.449 4 N N 0.064 118.831 118.700 0.112 0.000 2.272 4 N HA 0.228 5.108 4.740 0.153 -0.048 0.305 4 N C -1.752 173.861 175.510 0.172 0.000 1.103 4 N CA -1.308 51.794 53.050 0.087 0.000 0.791 4 N CB 2.722 41.085 38.487 -0.207 0.000 1.356 4 N HN 0.244 8.669 8.380 0.074 0.000 0.486 5 K N 2.535 122.860 120.400 -0.125 0.000 2.253 5 K HA -0.021 4.508 4.320 -0.026 -0.225 0.277 5 K C -0.028 176.505 176.600 -0.112 0.000 1.053 5 K CA -0.726 55.362 56.287 -0.332 0.000 0.892 5 K CB 0.468 32.253 32.500 -1.193 0.000 1.102 5 K HN 0.112 8.139 8.250 -0.167 0.123 0.469 6 L N 3.806 125.011 121.223 -0.031 0.000 4.155 6 L HA -0.458 4.017 4.340 -0.007 -0.139 0.053 6 L C -0.234 176.647 176.870 0.018 0.000 4.015 6 L CA 3.137 57.971 54.840 -0.011 0.000 0.957 6 L CB -1.258 40.786 42.059 -0.025 0.000 3.356 6 L HN 0.206 8.531 8.230 0.003 -0.093 0.924 7 V N -6.726 113.227 119.914 0.065 0.000 4.671 7 V HA 0.061 4.305 4.120 0.208 0.000 0.141 7 V C -1.368 174.862 176.094 0.226 0.000 1.346 7 V CA 0.737 63.134 62.300 0.161 0.000 0.938 7 V CB -1.011 30.855 31.823 0.072 0.000 1.034 7 V HN -0.228 7.986 8.190 0.040 0.000 0.635 8 P HA 0.055 4.352 4.420 -0.204 0.000 0.249 8 P C -0.703 176.492 177.300 -0.176 0.000 1.241 8 P CA 1.700 64.730 63.100 -0.116 0.000 0.781 8 P CB 0.228 31.878 31.700 -0.084 0.000 1.088 9 L N -2.842 118.344 121.223 -0.061 0.000 2.685 9 L HA 0.030 4.287 4.340 -0.137 0.000 0.235 9 L C -1.278 175.630 176.870 0.064 0.000 1.070 9 L CA 0.355 55.145 54.840 -0.083 0.000 0.888 9 L CB 1.691 43.681 42.059 -0.115 0.000 1.203 9 L HN -0.692 7.467 8.230 0.058 0.106 0.499 10 F N -6.045 113.830 119.950 -0.125 0.000 2.151 10 F HA -0.355 4.151 4.527 -0.036 0.000 0.311 10 F C -0.894 174.845 175.800 -0.101 0.000 0.131 10 F CA 1.510 59.469 58.000 -0.068 0.000 0.892 10 F CB -1.398 37.590 39.000 -0.019 0.000 4.037 10 F HN -0.963 7.622 8.300 0.474 0.000 0.198 11 Y N 0.522 120.917 120.300 0.158 0.000 2.728 11 Y HA -0.017 4.592 4.550 0.098 0.000 0.267 11 Y C 0.015 175.955 175.900 0.067 0.000 1.169 11 Y CA 0.449 58.601 58.100 0.087 0.000 1.168 11 Y CB 3.729 42.215 38.460 0.044 0.000 1.370 11 Y HN 0.038 8.457 8.280 0.231 0.000 0.482 12 K N -2.988 117.551 120.400 0.233 0.000 8.020 12 K HA -0.327 4.052 4.320 0.100 0.000 0.223 12 K C -1.927 174.715 176.600 0.070 0.000 1.503 12 K CA 1.337 57.703 56.287 0.130 0.000 0.986 12 K CB -1.057 31.524 32.500 0.136 0.000 0.447 12 K HN 0.225 8.588 8.250 0.189 0.000 0.534 13 T N 0.330 114.912 114.554 0.048 0.000 2.952 13 T HA 0.269 4.765 4.350 -0.013 -0.154 0.305 13 T C -0.930 173.745 174.700 -0.041 0.000 1.064 13 T CA -0.536 61.563 62.100 -0.002 0.000 1.008 13 T CB 1.083 69.953 68.868 0.004 0.000 1.078 13 T HN -0.229 8.051 8.240 0.068 0.000 0.459 14 c N 4.539 123.091 118.600 -0.081 0.000 3.465 14 c HA 0.506 5.025 4.570 -0.085 0.000 0.193 14 c C -2.713 171.331 174.090 -0.077 0.000 1.515 14 c CA -4.673 51.589 56.329 -0.112 0.000 1.340 14 c CB -1.425 40.944 42.510 -0.235 0.000 1.928 14 c HN 0.340 8.527 8.230 -0.072 0.000 0.510 15 P HA 0.038 4.438 4.420 -0.034 0.000 0.278 15 P C -0.658 176.624 177.300 -0.029 0.000 1.266 15 P CA -0.240 62.840 63.100 -0.033 0.000 0.807 15 P CB 0.548 32.235 31.700 -0.021 0.000 1.094 16 A N -1.868 120.939 122.820 -0.023 0.000 2.434 16 A HA -0.275 4.036 4.320 -0.016 0.000 0.685 16 A C 0.895 178.465 177.584 -0.023 0.000 0.145 16 A CA 0.335 52.361 52.037 -0.019 0.000 0.062 16 A CB 0.233 19.224 19.000 -0.015 0.000 3.970 16 A HN 0.008 8.146 8.150 -0.020 0.000 0.548 17 G N 1.618 110.406 108.800 -0.020 0.000 2.900 17 G HA2 -0.291 3.659 3.960 -0.018 0.000 0.223 17 G HA3 -0.291 3.655 3.960 -0.024 0.000 0.223 17 G C -0.497 174.387 174.900 -0.026 0.000 1.293 17 G CA 0.401 45.488 45.100 -0.022 0.000 0.792 17 G HN 0.452 8.732 8.290 -0.016 0.000 0.527 18 K N 0.416 120.796 120.400 -0.033 0.000 2.627 18 K HA 0.090 4.513 4.320 -0.033 -0.123 0.269 18 K C -1.043 175.542 176.600 -0.024 0.000 1.029 18 K CA -0.525 55.741 56.287 -0.035 0.000 1.026 18 K CB 1.249 33.718 32.500 -0.051 0.000 1.350 18 K HN -0.365 7.777 8.250 -0.037 0.087 0.506 19 N N -3.597 115.091 118.700 -0.019 0.000 2.121 19 N HA 0.247 4.980 4.740 -0.011 0.000 0.254 19 N C -1.402 174.107 175.510 -0.002 0.000 1.140 19 N CA 0.832 53.876 53.050 -0.010 0.000 0.785 19 N CB 3.966 42.448 38.487 -0.008 0.000 1.564 19 N HN -0.147 8.215 8.380 -0.020 0.006 0.536 20 L N -8.535 112.692 121.223 0.007 0.000 2.654 20 L HA 0.563 4.913 4.340 0.017 0.000 0.257 20 L C -2.061 174.838 176.870 0.048 0.000 1.093 20 L CA -1.918 52.937 54.840 0.025 0.000 0.903 20 L CB 2.654 44.736 42.059 0.037 0.000 1.520 20 L HN -0.321 7.910 8.230 0.003 0.000 0.402 21 c N -1.866 116.778 118.600 0.072 0.000 2.354 21 c HA 0.845 5.628 4.570 0.114 -0.144 0.381 21 c C -1.321 172.899 174.090 0.218 0.000 1.240 21 c CA -1.735 54.662 56.329 0.114 0.000 2.089 21 c CB 2.595 45.148 42.510 0.071 0.000 2.234 21 c HN 0.046 8.313 8.230 0.063 0.000 0.544 22 Y N 0.815 121.156 120.300 0.068 0.000 2.565 22 Y HA 0.341 5.036 4.550 0.093 -0.089 0.330 22 Y C -3.379 172.604 175.900 0.138 0.000 1.150 22 Y CA -0.741 57.416 58.100 0.095 0.000 1.055 22 Y CB 3.293 41.802 38.460 0.082 0.000 1.337 22 Y HN 0.771 9.191 8.280 0.233 0.000 0.457 23 K N 2.213 122.303 120.400 -0.517 0.000 2.435 23 K HA 0.774 4.932 4.320 -0.593 -0.194 0.251 23 K C -1.926 174.472 176.600 -0.336 0.000 0.954 23 K CA -1.822 54.208 56.287 -0.428 0.000 0.820 23 K CB 3.640 36.193 32.500 0.089 0.000 1.292 23 K HN 0.352 8.524 8.250 -0.129 0.000 0.436 24 M N 1.992 121.551 119.600 -0.069 0.000 2.271 24 M HA 0.761 5.457 4.480 0.021 -0.203 0.285 24 M C -2.260 174.231 176.300 0.318 0.000 1.059 24 M CA -0.392 54.968 55.300 0.100 0.000 0.940 24 M CB 3.391 36.070 32.600 0.130 0.000 1.636 24 M HN 0.132 8.313 8.290 -0.014 0.100 0.460 25 F N -0.025 119.997 119.950 0.120 0.000 3.215 25 F HA 0.729 5.295 4.527 0.064 0.000 0.326 25 F C -2.784 173.075 175.800 0.100 0.000 1.189 25 F CA -1.479 56.567 58.000 0.076 0.000 0.905 25 F CB 1.650 40.666 39.000 0.026 0.000 1.485 25 F HN 0.699 8.624 8.300 -0.624 0.000 0.508 26 M N -4.709 115.055 119.600 0.273 0.000 3.223 26 M HA 0.449 4.996 4.480 0.030 -0.049 0.282 26 M C -1.721 174.685 176.300 0.176 0.000 1.346 26 M CA -0.674 54.706 55.300 0.133 0.000 0.789 26 M CB 3.635 36.296 32.600 0.101 0.000 1.724 26 M HN -0.047 8.479 8.290 0.394 0.000 0.447 27 V N -1.410 118.567 119.914 0.104 0.000 2.493 27 V HA -0.102 4.083 4.120 0.109 0.000 0.292 27 V C -0.695 175.450 176.094 0.084 0.000 1.016 27 V CA 1.236 63.591 62.300 0.091 0.000 1.097 27 V CB -0.766 31.090 31.823 0.055 0.000 0.947 27 V HN -0.051 8.181 8.190 0.070 0.000 0.479 28 S N 6.940 122.689 115.700 0.080 0.000 3.600 28 S HA 0.008 4.509 4.470 0.051 0.000 0.179 28 S C 0.280 174.901 174.600 0.036 0.000 0.816 28 S CA 0.965 59.198 58.200 0.056 0.000 0.916 28 S CB 0.950 64.183 63.200 0.055 0.000 1.164 28 S HN 0.300 8.663 8.310 0.088 0.000 0.709 29 N N 0.857 119.573 118.700 0.027 0.000 2.646 29 N HA 0.044 4.794 4.740 0.016 0.000 0.214 29 N C -1.291 174.229 175.510 0.017 0.000 1.042 29 N CA 1.359 54.418 53.050 0.016 0.000 0.925 29 N CB 0.631 39.121 38.487 0.005 0.000 1.383 29 N HN 0.205 8.602 8.380 0.027 0.000 0.439 30 L N -0.029 121.204 121.223 0.016 0.000 2.869 30 L HA 0.140 4.494 4.340 0.022 0.000 0.320 30 L C -1.755 175.132 176.870 0.027 0.000 1.306 30 L CA 0.648 55.499 54.840 0.018 0.000 0.731 30 L CB -0.421 41.642 42.059 0.006 0.000 1.123 30 L HN -0.358 7.879 8.230 0.012 0.000 0.553 31 T N -1.356 113.231 114.554 0.054 0.000 3.530 31 T HA -0.336 4.118 4.350 0.174 0.000 0.410 31 T C -0.992 173.721 174.700 0.023 0.000 0.765 31 T CA 0.985 63.145 62.100 0.101 0.000 2.161 31 T CB -0.996 67.928 68.868 0.093 0.000 1.725 31 T HN -0.134 8.142 8.240 0.060 0.000 0.748 32 V N -0.095 119.791 119.914 -0.048 0.000 2.919 32 V HA 0.439 4.388 4.120 -0.283 0.000 0.316 32 V C -2.566 173.045 176.094 -0.805 0.000 1.077 32 V CA -4.570 57.560 62.300 -0.283 0.000 0.977 32 V CB 1.357 33.082 31.823 -0.163 0.000 1.039 32 V HN -0.200 8.015 8.190 0.042 0.000 0.441 33 P HA 0.101 2.305 4.420 -3.693 0.000 0.278 33 P C -1.362 175.610 177.300 -0.546 0.000 1.238 33 P CA -0.964 61.236 63.100 -1.499 0.000 0.794 33 P CB 0.994 32.224 31.700 -0.783 0.000 0.955 34 V N -0.359 119.452 119.914 -0.173 0.000 2.948 34 V HA 0.209 4.308 4.120 -0.035 0.000 0.234 34 V C -0.426 175.683 176.094 0.025 0.000 1.205 34 V CA 0.997 63.310 62.300 0.022 0.000 1.234 34 V CB 1.644 33.566 31.823 0.166 0.000 1.020 34 V HN 0.125 8.336 8.190 0.034 0.000 0.491 35 K N -1.901 118.536 120.400 0.062 0.000 2.400 35 K HA 0.499 4.822 4.320 0.005 0.000 0.246 35 K C -2.151 174.405 176.600 -0.073 0.000 0.995 35 K CA -1.592 54.700 56.287 0.008 0.000 0.840 35 K CB 3.288 35.811 32.500 0.038 0.000 1.293 35 K HN -0.385 7.963 8.250 0.162 0.000 0.445 36 R N -1.647 118.827 120.500 -0.043 0.000 2.716 36 R HA 0.867 5.273 4.340 -0.303 -0.248 0.271 36 R C -1.532 174.882 176.300 0.191 0.000 1.028 36 R CA -1.122 54.943 56.100 -0.058 0.000 0.883 36 R CB 4.362 34.657 30.300 -0.009 0.000 1.250 36 R HN 0.240 8.578 8.270 0.019 -0.057 0.465 37 G N -1.436 107.532 108.800 0.280 0.000 2.349 37 G HA2 0.079 4.368 3.960 0.549 0.000 0.294 37 G HA3 0.079 4.324 3.960 0.475 0.000 0.294 37 G C -3.823 171.209 174.900 0.221 0.000 1.380 37 G CA 0.525 45.867 45.100 0.403 0.000 0.811 37 G HN -0.201 8.196 8.290 0.179 0.000 0.519 38 c N -0.892 117.718 118.600 0.017 0.000 2.322 38 c HA 0.876 5.635 4.570 0.067 -0.148 0.324 38 c C -0.837 173.251 174.090 -0.004 0.000 1.284 38 c CA -1.828 54.497 56.329 -0.006 0.000 1.606 38 c CB 0.340 42.781 42.510 -0.115 0.000 2.251 38 c HN 0.224 8.376 8.230 -0.130 0.000 0.502 39 I N 0.143 120.720 120.570 0.012 0.000 3.784 39 I HA 0.331 4.478 4.170 -0.038 0.000 0.282 39 I C -1.417 174.682 176.117 -0.029 0.000 1.135 39 I CA -1.620 59.660 61.300 -0.032 0.000 1.237 39 I CB 2.653 40.599 38.000 -0.090 0.000 1.324 39 I HN 0.289 8.526 8.210 0.045 0.000 0.437 40 D N -1.794 118.580 120.400 -0.043 0.000 2.218 40 D HA 0.159 4.789 4.640 -0.017 0.000 0.307 40 D C -0.345 175.936 176.300 -0.032 0.000 1.086 40 D CA 1.618 55.601 54.000 -0.029 0.000 0.886 40 D CB 1.574 42.358 40.800 -0.027 0.000 1.645 40 D HN 0.125 8.456 8.370 -0.064 0.000 0.523 41 V N 2.311 122.193 119.914 -0.054 0.000 2.349 41 V HA 0.143 4.245 4.120 -0.030 0.000 0.284 41 V C -1.034 175.011 176.094 -0.083 0.000 1.014 41 V CA -0.817 61.453 62.300 -0.050 0.000 0.826 41 V CB 0.737 32.533 31.823 -0.045 0.000 1.009 41 V HN -0.348 7.800 8.190 -0.071 0.000 0.431 42 c N 4.088 122.656 118.600 -0.053 0.000 3.151 42 c HA 0.471 4.963 4.570 -0.131 0.000 0.249 42 c C -1.849 172.261 174.090 0.033 0.000 2.249 42 c CA -3.223 53.067 56.329 -0.064 0.000 1.517 42 c CB -1.066 41.399 42.510 -0.075 0.000 2.989 42 c HN 0.571 8.789 8.230 -0.020 0.000 0.476 43 P HA 0.089 4.530 4.420 0.035 0.000 0.312 43 P C -0.470 176.863 177.300 0.055 0.000 1.308 43 P CA -0.510 62.610 63.100 0.034 0.000 0.743 43 P CB 0.693 32.401 31.700 0.015 0.000 1.364 44 K N -2.568 117.848 120.400 0.027 0.000 2.778 44 K HA -0.241 4.079 4.320 -0.000 0.000 0.687 44 K C -1.243 175.337 176.600 -0.033 0.000 2.569 44 K CA 0.727 57.029 56.287 0.026 0.000 1.843 44 K CB 0.176 32.724 32.500 0.080 0.000 2.761 44 K HN 0.274 8.530 8.250 0.010 0.000 0.161 45 N N -1.263 117.361 118.700 -0.125 0.000 3.674 45 N HA 0.094 4.235 4.740 -0.998 0.000 0.310 45 N C -1.685 173.601 175.510 -0.373 0.000 1.281 45 N CA -0.348 52.406 53.050 -0.495 0.000 0.629 45 N CB 1.262 39.522 38.487 -0.379 0.000 3.596 45 N HN -0.153 8.195 8.380 -0.055 0.000 0.461 46 S N -1.530 113.974 115.700 -0.326 0.000 5.911 46 S HA 0.047 4.492 4.470 -0.041 0.000 0.134 46 S C -1.790 172.751 174.600 -0.099 0.000 1.400 46 S CA -0.204 57.926 58.200 -0.116 0.000 1.004 46 S CB 0.054 63.256 63.200 0.004 0.000 1.903 46 S HN -0.202 7.893 8.310 -0.359 0.000 0.620 47 A N -0.225 122.544 122.820 -0.086 0.000 1.782 47 A HA 0.179 4.453 4.320 -0.076 0.000 0.177 47 A C -0.259 177.298 177.584 -0.046 0.000 2.025 47 A CA 0.806 52.807 52.037 -0.061 0.000 1.604 47 A CB 0.337 19.319 19.000 -0.029 0.000 1.619 47 A HN 0.316 8.418 8.150 -0.080 0.000 0.290 48 L N -1.834 119.377 121.223 -0.020 0.000 2.609 48 L HA 0.238 4.575 4.340 -0.005 0.000 0.230 48 L C -1.378 175.496 176.870 0.008 0.000 1.087 48 L CA -0.136 54.705 54.840 0.001 0.000 0.874 48 L CB 2.301 44.374 42.059 0.023 0.000 1.114 48 L HN -0.290 7.937 8.230 -0.005 0.000 0.488 49 V N -6.455 113.467 119.914 0.013 0.000 2.525 49 V HA 0.490 4.757 4.120 0.018 -0.137 0.299 49 V C -1.420 174.580 176.094 -0.156 0.000 1.034 49 V CA -3.485 58.858 62.300 0.072 0.000 0.863 49 V CB 2.095 34.093 31.823 0.292 0.000 0.999 49 V HN -0.906 7.287 8.190 0.004 0.000 0.423 50 K N 5.112 125.292 120.400 -0.368 0.000 2.164 50 K HA 0.433 4.165 4.320 -0.979 0.000 0.258 50 K C -1.872 174.416 176.600 -0.521 0.000 0.951 50 K CA -1.518 54.354 56.287 -0.692 0.000 0.844 50 K CB 2.246 34.425 32.500 -0.535 0.000 1.099 50 K HN 0.387 8.423 8.250 -0.358 0.000 0.435 51 Y N -0.235 119.968 120.300 -0.162 0.000 2.349 51 Y HA 0.806 5.494 4.550 -0.098 -0.197 0.324 51 Y C -0.648 175.301 175.900 0.082 0.000 1.005 51 Y CA -3.045 55.055 58.100 0.000 0.000 1.240 51 Y CB 0.820 39.398 38.460 0.197 0.000 1.117 51 Y HN 0.199 7.844 8.280 -1.059 0.000 0.463 52 V N 1.631 121.641 119.914 0.160 0.000 3.193 52 V HA 0.294 4.482 4.120 0.114 0.000 0.320 52 V C -1.093 175.161 176.094 0.266 0.000 1.112 52 V CA -2.752 59.638 62.300 0.150 0.000 1.026 52 V CB 2.701 34.568 31.823 0.074 0.000 1.128 52 V HN 0.024 8.268 8.190 0.090 0.000 0.452 53 c N 2.138 120.852 118.600 0.190 0.000 2.397 53 c HA 0.406 5.263 4.570 0.291 -0.112 0.325 53 c C -0.616 173.546 174.090 0.120 0.000 1.201 53 c CA -1.005 55.445 56.329 0.203 0.000 1.377 53 c CB -0.003 42.603 42.510 0.161 0.000 2.038 53 c HN 0.141 8.447 8.230 0.128 0.000 0.457 54 c N 6.711 125.377 118.600 0.110 0.000 2.362 54 c HA 0.535 5.140 4.570 0.058 0.000 0.363 54 c C -0.938 173.184 174.090 0.053 0.000 1.220 54 c CA -1.811 54.559 56.329 0.067 0.000 2.379 54 c CB 2.638 45.181 42.510 0.055 0.000 2.351 54 c HN 0.489 8.697 8.230 0.135 0.103 0.582 55 N N 0.765 119.485 118.700 0.035 0.000 2.413 55 N HA -0.022 4.734 4.740 0.026 0.000 0.193 55 N C -0.920 174.599 175.510 0.016 0.000 1.043 55 N CA 1.842 54.906 53.050 0.024 0.000 0.910 55 N CB 1.207 39.705 38.487 0.017 0.000 1.111 55 N HN 0.469 8.867 8.380 0.031 0.000 0.452 56 T N -3.043 111.518 114.554 0.012 0.000 2.739 56 T HA 0.191 4.669 4.350 0.004 -0.125 0.303 56 T C -1.513 173.189 174.700 0.002 0.000 1.389 56 T CA -0.782 61.321 62.100 0.005 0.000 1.001 56 T CB 2.532 71.401 68.868 0.002 0.000 1.436 56 T HN -0.575 7.673 8.240 0.013 0.000 0.500 57 D N 2.519 122.917 120.400 -0.003 0.000 9.066 57 D HA -0.361 4.274 4.640 -0.010 0.000 0.283 57 D C -0.592 175.703 176.300 -0.008 0.000 2.521 57 D CA 2.065 56.061 54.000 -0.006 0.000 2.314 57 D CB 0.174 40.972 40.800 -0.003 0.000 0.974 57 D HN 0.117 8.484 8.370 -0.005 0.000 0.694 58 R N -2.899 117.591 120.500 -0.017 0.000 4.000 58 R HA -0.266 4.053 4.340 -0.034 0.000 0.362 58 R C -2.638 173.648 176.300 -0.022 0.000 1.183 58 R CA 0.986 57.072 56.100 -0.024 0.000 1.011 58 R CB -1.270 29.020 30.300 -0.016 0.000 1.501 58 R HN 0.314 8.573 8.270 -0.020 0.000 0.553 59 c N -8.963 109.628 118.600 -0.015 0.000 2.782 59 c HA 0.128 4.691 4.570 -0.012 0.000 0.385 59 c C -1.286 172.805 174.090 0.003 0.000 0.901 59 c CA -1.975 54.352 56.329 -0.004 0.000 1.234 59 c CB -1.391 41.126 42.510 0.012 0.000 1.497 59 c HN -0.524 7.623 8.230 -0.014 0.074 0.530 60 N N 0.000 118.696 118.700 -0.006 0.000 1.763 60 N HA 0.000 4.722 4.740 -0.017 0.007 0.220 60 N CA 0.000 53.045 53.050 -0.009 0.000 0.885 60 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 60 N HN 0.000 8.372 8.380 -0.014 0.000 0.667