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 1y74_11_C DATA FIRST_RESID 17 DATA SEQUENCE LGLERDVSRA VELLERLQRS GELPPQKLQA LQRVLQSRFC SAIREVYEQL DATA SEQUENCE YDTLDIT 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 17 L HA 0.000 4.362 4.340 0.037 0.000 0.249 17 L C 0.000 176.867 176.870 -0.005 0.000 1.165 17 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 17 L CB 0.000 41.938 42.059 -0.202 0.000 0.961 18 G N -0.972 107.817 108.800 -0.018 0.000 2.168 18 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.257 18 G HA3 -0.244 3.720 3.960 0.007 0.000 0.257 18 G C 0.388 175.279 174.900 -0.015 0.000 0.997 18 G CA 0.589 45.685 45.100 -0.007 0.000 0.708 18 G HN -0.183 8.086 8.290 -0.035 0.000 0.520 19 L N -0.983 120.222 121.223 -0.030 0.000 2.179 19 L HA -0.255 4.063 4.340 -0.038 0.000 0.208 19 L C 1.443 178.286 176.870 -0.046 0.000 1.096 19 L CA 2.226 57.038 54.840 -0.045 0.000 0.779 19 L CB 0.067 42.082 42.059 -0.074 0.000 0.922 19 L HN -0.146 8.012 8.230 -0.042 0.046 0.443 20 E N -0.338 119.838 120.200 -0.040 0.000 2.072 20 E HA -0.293 4.036 4.350 -0.035 0.000 0.190 20 E C 1.703 178.289 176.600 -0.023 0.000 0.982 20 E CA 3.268 59.649 56.400 -0.032 0.000 0.803 20 E CB -0.181 29.503 29.700 -0.028 0.000 0.755 20 E HN 0.421 8.736 8.360 -0.042 0.020 0.453 21 R N -5.790 114.699 120.500 -0.018 0.000 2.153 21 R HA -0.211 4.123 4.340 -0.011 0.000 0.218 21 R C 2.104 178.397 176.300 -0.012 0.000 1.072 21 R CA 2.697 58.790 56.100 -0.012 0.000 0.990 21 R CB -0.525 29.771 30.300 -0.007 0.000 0.889 21 R HN -0.087 8.171 8.270 -0.019 0.000 0.452 22 D N 0.456 120.847 120.400 -0.014 0.000 2.183 22 D HA -0.040 4.595 4.640 -0.009 0.000 0.205 22 D C 2.111 178.400 176.300 -0.019 0.000 0.962 22 D CA 3.029 57.021 54.000 -0.014 0.000 0.849 22 D CB -0.032 40.760 40.800 -0.012 0.000 0.978 22 D HN -0.246 8.027 8.370 -0.017 0.086 0.488 23 V N 0.403 120.301 119.914 -0.026 0.000 2.346 23 V HA -0.291 3.812 4.120 -0.028 0.000 0.244 23 V C 1.911 177.992 176.094 -0.020 0.000 1.037 23 V CA 3.250 65.533 62.300 -0.028 0.000 1.029 23 V CB -0.463 31.337 31.823 -0.038 0.000 0.663 23 V HN 0.100 8.165 8.190 -0.029 0.108 0.454 24 S N 0.014 115.703 115.700 -0.019 0.000 2.400 24 S HA -0.365 4.097 4.470 -0.013 0.000 0.232 24 S C 1.546 176.139 174.600 -0.011 0.000 1.025 24 S CA 4.206 62.397 58.200 -0.014 0.000 0.993 24 S CB -0.433 62.760 63.200 -0.013 0.000 0.808 24 S HN -0.253 8.044 8.310 -0.021 0.000 0.478 25 R N 1.311 121.804 120.500 -0.011 0.000 2.153 25 R HA -0.165 4.171 4.340 -0.007 0.000 0.218 25 R C 1.479 177.774 176.300 -0.009 0.000 1.072 25 R CA 2.736 58.831 56.100 -0.008 0.000 0.990 25 R CB -0.212 30.084 30.300 -0.007 0.000 0.889 25 R HN -0.504 7.648 8.270 -0.012 0.110 0.452 26 A N -0.073 122.740 122.820 -0.011 0.000 1.970 26 A HA -0.117 4.197 4.320 -0.010 0.000 0.216 26 A C 2.097 179.674 177.584 -0.011 0.000 1.170 26 A CA 2.717 54.747 52.037 -0.012 0.000 0.645 26 A CB -0.674 18.317 19.000 -0.015 0.000 0.816 26 A HN -0.368 7.631 8.150 -0.013 0.143 0.447 27 V N -1.051 118.855 119.914 -0.012 0.000 2.295 27 V HA -0.640 3.474 4.120 -0.011 0.000 0.246 27 V C 1.990 178.079 176.094 -0.008 0.000 1.049 27 V CA 5.177 67.470 62.300 -0.010 0.000 1.024 27 V CB -0.318 31.499 31.823 -0.010 0.000 0.648 27 V HN 0.510 8.502 8.190 -0.013 0.190 0.447 28 E N -0.871 119.325 120.200 -0.008 0.000 2.152 28 E HA -0.203 4.323 4.350 -0.006 -0.180 0.192 28 E C 2.808 179.405 176.600 -0.006 0.000 0.983 28 E CA 2.658 59.054 56.400 -0.006 0.000 0.818 28 E CB -0.128 29.569 29.700 -0.005 0.000 0.758 28 E HN -0.590 7.765 8.360 -0.008 0.000 0.467 29 L N -0.545 120.674 121.223 -0.007 0.000 2.141 29 L HA -0.290 4.047 4.340 -0.005 0.000 0.209 29 L C 2.148 179.014 176.870 -0.007 0.000 1.094 29 L CA 2.894 57.731 54.840 -0.006 0.000 0.763 29 L CB -0.171 41.884 42.059 -0.006 0.000 0.908 29 L HN -0.127 7.900 8.230 -0.007 0.198 0.437 30 L N -1.293 119.925 121.223 -0.008 0.000 2.072 30 L HA -0.437 3.898 4.340 -0.008 0.000 0.205 30 L C 1.903 178.769 176.870 -0.007 0.000 1.079 30 L CA 3.548 58.383 54.840 -0.008 0.000 0.752 30 L CB -0.391 41.662 42.059 -0.010 0.000 0.906 30 L HN 0.173 8.180 8.230 -0.008 0.218 0.436 31 E N -1.077 119.119 120.200 -0.007 0.000 2.072 31 E HA -0.400 4.143 4.350 -0.006 -0.196 0.191 31 E C 2.495 179.092 176.600 -0.005 0.000 0.985 31 E CA 3.413 59.809 56.400 -0.006 0.000 0.801 31 E CB -0.475 29.221 29.700 -0.005 0.000 0.750 31 E HN -0.343 8.013 8.360 -0.007 0.000 0.452 32 R N -0.195 120.302 120.500 -0.005 0.000 2.096 32 R HA -0.337 4.000 4.340 -0.004 0.000 0.240 32 R C 2.467 178.764 176.300 -0.004 0.000 1.139 32 R CA 3.403 59.500 56.100 -0.004 0.000 0.952 32 R CB -0.114 30.183 30.300 -0.004 0.000 0.854 32 R HN 0.234 8.382 8.270 -0.005 0.119 0.436 33 L N -1.712 119.508 121.223 -0.005 0.000 1.976 33 L HA -0.432 3.905 4.340 -0.004 0.000 0.209 33 L C 2.099 178.966 176.870 -0.005 0.000 1.071 33 L CA 3.107 57.944 54.840 -0.005 0.000 0.746 33 L CB -0.099 41.957 42.059 -0.006 0.000 0.890 33 L HN -0.108 7.941 8.230 -0.005 0.178 0.432 34 Q N -2.651 117.146 119.800 -0.005 0.000 2.181 34 Q HA -0.383 3.954 4.340 -0.005 0.000 0.205 34 Q C 2.635 178.633 176.000 -0.005 0.000 0.980 34 Q CA 2.502 58.302 55.803 -0.005 0.000 0.862 34 Q CB -0.509 28.226 28.738 -0.006 0.000 0.905 34 Q HN -0.084 8.183 8.270 -0.006 0.000 0.429 35 R N -0.486 120.012 120.500 -0.004 0.000 2.091 35 R HA -0.281 4.057 4.340 -0.004 0.000 0.238 35 R C 2.688 178.986 176.300 -0.003 0.000 1.136 35 R CA 2.509 58.607 56.100 -0.004 0.000 0.959 35 R CB -0.368 29.930 30.300 -0.003 0.000 0.856 35 R HN 0.291 8.350 8.270 -0.005 0.208 0.437 36 S N -2.030 113.668 115.700 -0.003 0.000 2.399 36 S HA -0.196 4.272 4.470 -0.003 0.000 0.231 36 S C 0.601 175.199 174.600 -0.003 0.000 1.022 36 S CA 1.733 59.931 58.200 -0.003 0.000 0.983 36 S CB 0.640 63.839 63.200 -0.003 0.000 0.803 36 S HN -0.602 7.603 8.310 -0.004 0.103 0.480 37 G N 0.215 109.013 108.800 -0.004 0.000 2.417 37 G HA2 -0.325 3.677 3.960 -0.004 0.000 0.291 37 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.291 37 G C -0.667 174.231 174.900 -0.003 0.000 1.094 37 G CA 0.420 45.517 45.100 -0.004 0.000 1.146 37 G HN -0.508 7.660 8.290 -0.004 0.120 0.519 38 E N -1.206 118.992 120.200 -0.004 0.000 2.444 38 E HA 0.026 4.374 4.350 -0.003 0.000 0.209 38 E C -0.083 176.515 176.600 -0.004 0.000 0.806 38 E CA 0.579 56.977 56.400 -0.004 0.000 1.240 38 E CB 1.625 31.323 29.700 -0.003 0.000 1.238 38 E HN 0.478 8.835 8.360 -0.004 0.000 0.591 39 L N -0.737 120.484 121.223 -0.005 0.000 2.303 39 L HA 0.439 4.776 4.340 -0.005 0.000 0.266 39 L C -2.229 174.638 176.870 -0.006 0.000 1.011 39 L CA -2.870 51.967 54.840 -0.005 0.000 0.818 39 L CB -0.403 41.653 42.059 -0.006 0.000 1.326 39 L HN -0.707 7.520 8.230 -0.005 0.000 0.435 40 P HA 0.123 4.539 4.420 -0.006 0.000 0.253 40 P C -1.377 175.919 177.300 -0.008 0.000 1.170 40 P CA -0.743 62.353 63.100 -0.007 0.000 0.806 40 P CB -0.232 31.463 31.700 -0.008 0.000 0.775 41 P HA -0.319 4.097 4.420 -0.008 0.000 0.216 41 P C 1.541 178.835 177.300 -0.009 0.000 1.150 41 P CA 2.666 65.761 63.100 -0.008 0.000 0.843 41 P CB 0.276 31.972 31.700 -0.007 0.000 0.787 42 Q N -3.557 116.237 119.800 -0.009 0.000 2.030 42 Q HA -0.344 3.989 4.340 -0.011 0.000 0.204 42 Q C 2.583 178.575 176.000 -0.013 0.000 0.986 42 Q CA 4.063 59.860 55.803 -0.011 0.000 0.843 42 Q CB -0.790 27.941 28.738 -0.011 0.000 0.904 42 Q HN 0.563 8.812 8.270 -0.009 0.016 0.420 43 K N -0.040 120.352 120.400 -0.013 0.000 2.009 43 K HA -0.300 4.010 4.320 -0.017 0.000 0.210 43 K C 2.546 179.137 176.600 -0.015 0.000 1.049 43 K CA 3.124 59.403 56.287 -0.015 0.000 0.929 43 K CB -0.337 32.155 32.500 -0.013 0.000 0.714 43 K HN -0.625 7.618 8.250 -0.011 0.000 0.440 44 L N -2.810 118.405 121.223 -0.013 0.000 2.141 44 L HA -0.367 3.965 4.340 -0.013 0.000 0.209 44 L C 2.462 179.324 176.870 -0.013 0.000 1.094 44 L CA 2.898 57.731 54.840 -0.013 0.000 0.763 44 L CB -0.341 41.712 42.059 -0.010 0.000 0.908 44 L HN -0.647 7.577 8.230 -0.011 0.000 0.437 45 Q N -0.942 118.850 119.800 -0.013 0.000 2.172 45 Q HA -0.254 4.079 4.340 -0.012 0.000 0.200 45 Q C 2.474 178.464 176.000 -0.016 0.000 0.964 45 Q CA 3.264 59.059 55.803 -0.013 0.000 0.855 45 Q CB -0.190 28.542 28.738 -0.011 0.000 0.918 45 Q HN 0.516 8.567 8.270 -0.012 0.211 0.444 46 A N 0.749 123.557 122.820 -0.019 0.000 1.877 46 A HA -0.262 4.042 4.320 -0.026 0.000 0.216 46 A C 2.121 179.688 177.584 -0.028 0.000 1.186 46 A CA 3.089 55.111 52.037 -0.025 0.000 0.620 46 A CB -0.722 18.262 19.000 -0.027 0.000 0.822 46 A HN 0.306 8.219 8.150 -0.018 0.226 0.443 47 L N -1.560 119.647 121.223 -0.025 0.000 1.989 47 L HA -0.426 3.895 4.340 -0.032 0.000 0.211 47 L C 1.976 178.832 176.870 -0.023 0.000 1.071 47 L CA 3.113 57.937 54.840 -0.026 0.000 0.749 47 L CB -0.837 41.209 42.059 -0.022 0.000 0.890 47 L HN -0.470 7.747 8.230 -0.022 0.000 0.431 48 Q N -1.445 118.344 119.800 -0.018 0.000 2.112 48 Q HA -0.519 3.812 4.340 -0.014 0.000 0.206 48 Q C 2.505 178.496 176.000 -0.014 0.000 0.987 48 Q CA 3.656 59.450 55.803 -0.014 0.000 0.858 48 Q CB -0.103 28.628 28.738 -0.012 0.000 0.905 48 Q HN -0.269 7.991 8.270 -0.017 0.000 0.420 49 R N -2.282 118.208 120.500 -0.017 0.000 2.189 49 R HA -0.149 4.185 4.340 -0.009 0.000 0.218 49 R C 2.690 178.977 176.300 -0.020 0.000 1.074 49 R CA 2.065 58.156 56.100 -0.015 0.000 0.991 49 R CB -0.277 30.011 30.300 -0.019 0.000 0.883 49 R HN -0.190 7.974 8.270 -0.019 0.095 0.457 50 V N -0.170 119.726 119.914 -0.031 0.000 2.719 50 V HA -0.346 3.737 4.120 -0.061 0.000 0.252 50 V C 1.041 177.123 176.094 -0.019 0.000 1.065 50 V CA 3.117 65.390 62.300 -0.044 0.000 1.086 50 V CB 0.157 31.945 31.823 -0.059 0.000 0.700 50 V HN -0.127 7.865 8.190 -0.030 0.181 0.467 51 L N -4.161 117.055 121.223 -0.013 0.000 2.357 51 L HA -0.030 4.308 4.340 -0.003 0.000 0.211 51 L C 1.556 178.428 176.870 0.003 0.000 1.075 51 L CA 0.948 55.784 54.840 -0.007 0.000 0.830 51 L CB -0.205 41.843 42.059 -0.017 0.000 0.996 51 L HN -0.419 7.667 8.230 -0.016 0.134 0.467 52 Q N -2.857 116.945 119.800 0.002 0.000 2.269 52 Q HA -0.130 4.213 4.340 0.004 0.000 0.201 52 Q C 0.685 176.696 176.000 0.019 0.000 0.946 52 Q CA 0.446 56.253 55.803 0.006 0.000 0.877 52 Q CB 0.761 29.500 28.738 0.001 0.000 0.963 52 Q HN 0.019 8.287 8.270 -0.003 0.000 0.472 53 S N -0.118 115.598 115.700 0.027 0.000 2.554 53 S HA -0.213 4.279 4.470 0.037 0.000 0.290 53 S C 0.950 175.597 174.600 0.078 0.000 1.309 53 S CA 0.609 58.839 58.200 0.050 0.000 1.047 53 S CB 0.732 63.963 63.200 0.053 0.000 0.828 53 S HN -0.576 7.622 8.310 0.017 0.122 0.509 54 R N 1.665 122.211 120.500 0.075 0.000 2.159 54 R HA -0.297 4.065 4.340 0.036 0.000 0.237 54 R C 1.803 178.156 176.300 0.088 0.000 1.131 54 R CA 2.560 58.697 56.100 0.061 0.000 0.982 54 R CB -0.441 29.885 30.300 0.044 0.000 0.868 54 R HN 0.476 8.785 8.270 0.065 0.000 0.453 55 F N -0.926 119.014 119.950 -0.016 0.000 2.046 55 F HA -0.268 4.251 4.527 -0.012 0.000 0.297 55 F C 1.127 176.911 175.800 -0.026 0.000 1.123 55 F CA 3.450 61.440 58.000 -0.017 0.000 1.199 55 F CB -0.415 38.576 39.000 -0.016 0.000 0.972 55 F HN -0.201 8.224 8.300 0.258 0.030 0.474 56 C N -1.205 118.334 119.300 0.399 0.000 2.409 56 C HA -0.369 4.265 4.460 0.290 0.000 0.288 56 C C 2.104 177.119 174.990 0.042 0.000 1.395 56 C CA 2.424 61.571 59.018 0.214 0.000 1.792 56 C CB -1.252 26.562 27.740 0.123 0.000 1.847 56 C HN 0.075 8.535 8.230 0.383 0.000 0.534 57 S N 2.572 118.285 115.700 0.023 0.000 2.357 57 S HA -0.284 4.176 4.470 -0.017 0.000 0.221 57 S C 1.551 176.121 174.600 -0.050 0.000 1.031 57 S CA 3.884 62.075 58.200 -0.016 0.000 0.982 57 S CB -0.471 62.726 63.200 -0.006 0.000 0.853 57 S HN -0.529 7.636 8.310 0.059 0.181 0.458 58 A N 2.585 125.349 122.820 -0.093 0.000 1.877 58 A HA -0.273 3.995 4.320 -0.087 0.000 0.216 58 A C 2.160 179.670 177.584 -0.124 0.000 1.186 58 A CA 2.949 54.908 52.037 -0.130 0.000 0.620 58 A CB -0.481 18.389 19.000 -0.218 0.000 0.822 58 A HN -0.476 7.537 8.150 -0.096 0.079 0.443 59 I N -2.585 117.886 120.570 -0.166 0.000 2.208 59 I HA -0.456 3.660 4.170 -0.089 0.000 0.245 59 I C 2.092 178.169 176.117 -0.066 0.000 1.097 59 I CA 2.349 63.586 61.300 -0.106 0.000 1.363 59 I CB -1.867 36.090 38.000 -0.071 0.000 1.051 59 I HN -0.303 7.775 8.210 -0.221 0.000 0.413 60 R N -0.330 120.119 120.500 -0.086 0.000 2.081 60 R HA -0.422 3.812 4.340 -0.176 0.000 0.235 60 R C 2.418 178.710 176.300 -0.015 0.000 1.131 60 R CA 3.029 59.075 56.100 -0.090 0.000 0.960 60 R CB -0.542 29.712 30.300 -0.077 0.000 0.856 60 R HN 0.122 8.164 8.270 -0.074 0.184 0.436 61 E N -1.592 118.599 120.200 -0.015 0.000 2.209 61 E HA -0.278 4.073 4.350 0.002 0.000 0.196 61 E C 2.236 178.858 176.600 0.037 0.000 0.993 61 E CA 3.192 59.593 56.400 0.002 0.000 0.819 61 E CB -0.519 29.172 29.700 -0.014 0.000 0.745 61 E HN -0.038 8.226 8.360 -0.035 0.076 0.477 62 V N 0.367 120.318 119.914 0.061 0.000 2.307 62 V HA -0.338 3.823 4.120 0.067 0.000 0.245 62 V C 2.418 178.624 176.094 0.187 0.000 1.045 62 V CA 2.660 65.026 62.300 0.111 0.000 1.024 62 V CB -1.048 30.855 31.823 0.132 0.000 0.651 62 V HN -0.802 7.253 8.190 0.033 0.155 0.449 63 Y N -0.560 119.724 120.300 -0.027 0.000 2.165 63 Y HA -0.479 4.083 4.550 0.020 0.000 0.286 63 Y C 2.783 178.621 175.900 -0.103 0.000 1.155 63 Y CA 3.407 61.477 58.100 -0.051 0.000 1.164 63 Y CB -0.844 37.551 38.460 -0.107 0.000 0.978 63 Y HN -0.564 7.934 8.280 0.362 0.000 0.513 64 E N -1.883 118.344 120.200 0.045 0.000 2.072 64 E HA -0.316 3.957 4.350 -0.128 0.000 0.190 64 E C 2.766 179.402 176.600 0.059 0.000 0.982 64 E CA 3.062 59.451 56.400 -0.019 0.000 0.803 64 E CB -0.398 29.291 29.700 -0.017 0.000 0.755 64 E HN -0.555 7.855 8.360 0.084 0.000 0.453 65 Q N -0.184 119.652 119.800 0.061 0.000 2.124 65 Q HA -0.269 4.101 4.340 0.050 0.000 0.202 65 Q C 2.908 178.954 176.000 0.077 0.000 0.977 65 Q CA 3.147 58.985 55.803 0.058 0.000 0.850 65 Q CB 0.128 28.890 28.738 0.040 0.000 0.901 65 Q HN 0.233 8.421 8.270 0.057 0.117 0.429 66 L N -0.666 120.614 121.223 0.096 0.000 2.056 66 L HA -0.238 4.133 4.340 0.052 0.000 0.207 66 L C 2.482 179.438 176.870 0.143 0.000 1.078 66 L CA 2.731 57.625 54.840 0.090 0.000 0.749 66 L CB -0.165 41.928 42.059 0.056 0.000 0.901 66 L HN 0.644 8.805 8.230 0.098 0.128 0.433 67 Y N -1.537 118.739 120.300 -0.039 0.000 2.165 67 Y HA -0.526 3.994 4.550 -0.050 0.000 0.286 67 Y C 2.413 178.301 175.900 -0.020 0.000 1.155 67 Y CA 2.377 60.457 58.100 -0.034 0.000 1.164 67 Y CB -0.831 37.619 38.460 -0.017 0.000 0.978 67 Y HN -0.456 7.959 8.280 0.355 0.078 0.513 68 D N -2.159 118.330 120.400 0.149 0.000 2.117 68 D HA -0.300 4.380 4.640 0.067 0.000 0.197 68 D C 2.265 178.585 176.300 0.033 0.000 0.987 68 D CA 3.532 57.576 54.000 0.072 0.000 0.829 68 D CB 0.044 40.880 40.800 0.060 0.000 0.961 68 D HN -0.631 7.843 8.370 0.173 0.000 0.460 69 T N 1.780 116.353 114.554 0.032 0.000 2.778 69 T HA -0.378 3.976 4.350 0.007 0.000 0.269 69 T C 2.289 176.980 174.700 -0.014 0.000 1.050 69 T CA 4.169 66.274 62.100 0.008 0.000 1.137 69 T CB -0.364 68.510 68.868 0.010 0.000 0.860 69 T HN -0.296 7.894 8.240 0.053 0.082 0.468 70 L N -0.203 121.000 121.223 -0.032 0.000 2.072 70 L HA -0.250 4.052 4.340 -0.064 0.000 0.205 70 L C 1.826 178.663 176.870 -0.054 0.000 1.079 70 L CA 2.701 57.499 54.840 -0.070 0.000 0.752 70 L CB -0.724 41.246 42.059 -0.148 0.000 0.906 70 L HN -0.422 7.651 8.230 -0.018 0.147 0.436 71 D N -1.447 118.932 120.400 -0.036 0.000 2.263 71 D HA -0.183 4.436 4.640 -0.034 0.000 0.208 71 D C 1.390 177.681 176.300 -0.015 0.000 0.971 71 D CA 2.629 56.615 54.000 -0.023 0.000 0.867 71 D CB 0.487 41.285 40.800 -0.003 0.000 0.929 71 D HN -0.645 7.613 8.370 -0.025 0.097 0.492 72 I N -2.077 118.486 120.570 -0.013 0.000 2.260 72 I HA -0.110 4.056 4.170 -0.007 0.000 0.237 72 I C 1.302 177.411 176.117 -0.014 0.000 1.075 72 I CA 1.445 62.739 61.300 -0.009 0.000 1.376 72 I CB 0.578 38.575 38.000 -0.005 0.000 1.107 72 I HN -0.500 7.536 8.210 -0.013 0.167 0.420 73 T N 0.000 114.543 114.554 -0.018 0.000 3.816 73 T HA 0.000 4.340 4.350 -0.016 0.000 0.228 73 T CA 0.000 62.088 62.100 -0.020 0.000 1.349 73 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 73 T HN 0.000 8.229 8.240 -0.018 0.000 0.658