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 1vex_1_A DATA FIRST_RESID 611 DATA SEQUENCE GSIPcLLSPW SEWSDcSVTc GKGMRTRQRM LKSLAELGDc NEDLEQAEKc DATA SEQUENCE MLPEcP 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 611 G HA2 0.000 nan 3.960 nan 0.000 0.244 611 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 611 G C 0.000 174.898 174.900 -0.004 0.000 0.946 611 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 612 S N 4.088 119.786 115.700 -0.003 0.000 2.700 612 S HA 0.288 4.755 4.470 -0.005 0.000 0.321 612 S C 0.020 174.618 174.600 -0.003 0.000 1.161 612 S CA -0.527 57.670 58.200 -0.004 0.000 1.078 612 S CB -0.317 62.881 63.200 -0.002 0.000 1.302 612 S HN 0.035 8.344 8.310 -0.002 0.000 0.540 613 I N 3.247 123.814 120.570 -0.006 0.000 2.797 613 I HA 0.461 4.629 4.170 -0.004 0.000 0.310 613 I C -1.346 174.766 176.117 -0.008 0.000 0.990 613 I CA -2.979 58.318 61.300 -0.006 0.000 1.228 613 I CB -0.405 37.590 38.000 -0.009 0.000 1.406 613 I HN -0.534 7.672 8.210 -0.007 0.000 0.534 614 P HA 0.060 4.475 4.420 -0.008 0.000 0.273 614 P C -0.665 176.623 177.300 -0.020 0.000 1.250 614 P CA -0.450 62.644 63.100 -0.011 0.000 0.793 614 P CB 0.830 32.526 31.700 -0.006 0.000 1.011 615 c N -1.247 117.338 118.600 -0.025 0.000 2.538 615 c HA -0.039 4.513 4.570 -0.031 0.000 0.408 615 c C 0.327 174.387 174.090 -0.050 0.000 1.421 615 c CA -0.907 55.401 56.329 -0.035 0.000 1.642 615 c CB -0.495 41.993 42.510 -0.036 0.000 2.553 615 c HN 0.131 8.349 8.230 -0.020 0.000 0.604 616 L N 4.626 125.819 121.223 -0.050 0.000 2.678 616 L HA -0.075 4.230 4.340 -0.057 0.000 0.276 616 L C -1.721 175.099 176.870 -0.084 0.000 1.142 616 L CA 0.160 54.965 54.840 -0.059 0.000 0.961 616 L CB -1.492 40.539 42.059 -0.047 0.000 1.291 616 L HN 0.268 8.473 8.230 -0.041 0.000 0.476 617 L N 5.665 126.821 121.223 -0.112 0.000 2.381 617 L HA 0.235 4.480 4.340 -0.158 0.000 0.268 617 L C -0.317 176.442 176.870 -0.184 0.000 0.997 617 L CA -1.611 53.129 54.840 -0.168 0.000 0.818 617 L CB 3.791 45.717 42.059 -0.223 0.000 1.310 617 L HN -0.236 7.932 8.230 -0.102 0.000 0.416 618 S N 3.152 118.730 115.700 -0.205 0.000 2.600 618 S HA 0.274 4.664 4.470 -0.134 0.000 0.265 618 S C -1.251 173.198 174.600 -0.251 0.000 1.325 618 S CA -1.022 57.069 58.200 -0.183 0.000 1.002 618 S CB -0.538 62.571 63.200 -0.152 0.000 0.921 618 S HN 0.492 8.675 8.310 -0.211 0.000 0.554 619 P HA 0.089 4.399 4.420 -0.183 0.000 0.274 619 P C -1.382 175.828 177.300 -0.151 0.000 1.237 619 P CA -0.448 62.566 63.100 -0.144 0.000 0.793 619 P CB 0.710 32.388 31.700 -0.038 0.000 0.977 620 W N 0.025 121.269 121.300 -0.094 0.000 2.381 620 W HA -0.187 4.376 4.660 -0.161 0.000 0.321 620 W C 0.401 176.818 176.519 -0.170 0.000 1.407 620 W CA 0.117 57.367 57.345 -0.159 0.000 1.274 620 W CB -0.015 29.321 29.460 -0.206 0.000 1.310 620 W HN 0.076 8.320 8.180 0.106 0.000 0.551 621 S N 4.284 120.011 115.700 0.045 0.000 2.589 621 S HA -0.111 4.358 4.470 -0.001 0.000 0.265 621 S C 0.333 174.889 174.600 -0.072 0.000 1.342 621 S CA 0.246 58.437 58.200 -0.015 0.000 1.005 621 S CB 0.811 63.996 63.200 -0.025 0.000 0.909 621 S HN 0.127 8.461 8.310 0.040 0.000 0.555 622 E N 0.259 120.442 120.200 -0.028 0.000 2.437 622 E HA -0.222 4.134 4.350 0.009 0.000 0.263 622 E C -0.628 175.964 176.600 -0.015 0.000 1.030 622 E CA 0.268 56.670 56.400 0.004 0.000 0.934 622 E CB 0.489 30.228 29.700 0.065 0.000 0.943 622 E HN 0.047 8.406 8.360 -0.002 0.000 0.444 623 W N 1.401 122.716 121.300 0.025 0.000 2.210 623 W HA -0.016 4.653 4.660 0.016 0.000 0.330 623 W C 0.470 176.996 176.519 0.012 0.000 1.334 623 W CA -0.295 57.056 57.345 0.010 0.000 1.227 623 W CB 0.225 29.678 29.460 -0.012 0.000 1.178 623 W HN -0.152 8.220 8.180 0.319 0.000 0.560 624 S N 2.887 118.744 115.700 0.261 0.000 2.671 624 S HA 0.024 4.570 4.470 0.125 0.000 0.272 624 S C 0.085 174.773 174.600 0.148 0.000 1.174 624 S CA -0.747 57.548 58.200 0.158 0.000 1.004 624 S CB 0.869 64.136 63.200 0.111 0.000 1.077 624 S HN 0.323 8.799 8.310 0.276 0.000 0.553 625 D N 0.580 121.035 120.400 0.091 0.000 2.400 625 D HA -0.074 4.599 4.640 0.055 0.000 0.238 625 D C 0.130 176.466 176.300 0.060 0.000 1.157 625 D CA 0.339 54.376 54.000 0.061 0.000 0.889 625 D CB 0.953 41.777 40.800 0.040 0.000 1.199 625 D HN -0.036 8.381 8.370 0.077 0.000 0.436 626 c N 1.555 120.172 118.600 0.028 0.000 2.700 626 c HA -0.046 4.536 4.570 0.019 0.000 0.397 626 c C 1.002 175.103 174.090 0.018 0.000 1.301 626 c CA 0.181 56.517 56.329 0.011 0.000 2.219 626 c CB 0.283 42.779 42.510 -0.022 0.000 2.699 626 c HN 0.379 8.619 8.230 0.016 0.000 0.669 627 S N 0.886 116.597 115.700 0.017 0.000 2.595 627 S HA -0.110 4.375 4.470 0.025 0.000 0.235 627 S C -0.586 174.019 174.600 0.008 0.000 0.974 627 S CA 1.700 59.911 58.200 0.018 0.000 0.942 627 S CB 0.298 63.511 63.200 0.020 0.000 0.766 627 S HN 0.472 8.790 8.310 0.012 0.000 0.536 628 V N -2.932 116.982 119.914 0.000 0.000 3.078 628 V HA 0.086 4.207 4.120 0.000 0.000 0.311 628 V C -1.681 174.411 176.094 -0.004 0.000 1.138 628 V CA -1.295 61.003 62.300 -0.003 0.000 1.007 628 V CB 3.324 35.141 31.823 -0.009 0.000 1.045 628 V HN -0.557 7.550 8.190 -0.003 0.081 0.432 629 T N 1.367 115.919 114.554 -0.004 0.000 3.040 629 T HA 0.026 4.374 4.350 -0.003 0.000 0.252 629 T C -0.793 173.902 174.700 -0.008 0.000 1.064 629 T CA 0.521 62.618 62.100 -0.004 0.000 1.110 629 T CB 0.721 69.588 68.868 -0.001 0.000 0.921 629 T HN 0.161 8.399 8.240 -0.003 0.000 0.480 630 c N -2.840 115.754 118.600 -0.009 0.000 3.170 630 c HA 0.609 5.262 4.570 -0.014 -0.091 0.319 630 c C -0.797 173.285 174.090 -0.013 0.000 1.260 630 c CA -2.554 53.768 56.329 -0.011 0.000 1.374 630 c CB 3.298 45.802 42.510 -0.009 0.000 1.739 630 c HN -0.810 7.415 8.230 -0.008 0.000 0.479 631 G N -0.254 108.536 108.800 -0.016 0.000 2.645 631 G HA2 -0.353 3.597 3.960 -0.017 0.000 0.239 631 G HA3 -0.353 3.599 3.960 -0.014 0.000 0.239 631 G C -1.886 173.002 174.900 -0.020 0.000 1.331 631 G CA -0.261 44.829 45.100 -0.016 0.000 0.890 631 G HN 0.480 8.577 8.290 -0.016 0.183 0.572 632 K N 0.763 121.151 120.400 -0.019 0.000 2.527 632 K HA -0.218 4.086 4.320 -0.027 0.000 0.278 632 K C -0.319 176.267 176.600 -0.023 0.000 0.981 632 K CA 1.739 58.013 56.287 -0.022 0.000 1.009 632 K CB 0.056 32.545 32.500 -0.019 0.000 0.895 632 K HN 0.242 8.482 8.250 -0.017 0.000 0.493 633 G N 0.932 109.714 108.800 -0.030 0.000 2.441 633 G HA2 0.046 3.994 3.960 -0.020 0.000 0.294 633 G HA3 0.046 3.989 3.960 -0.028 0.000 0.294 633 G C -2.466 172.409 174.900 -0.042 0.000 1.393 633 G CA -0.330 44.752 45.100 -0.029 0.000 0.796 633 G HN -0.118 8.150 8.290 -0.036 0.000 0.494 634 M N -2.516 117.062 119.600 -0.036 0.000 2.755 634 M HA 0.678 5.277 4.480 -0.082 -0.169 0.273 634 M C -2.176 174.107 176.300 -0.028 0.000 1.278 634 M CA -0.653 54.619 55.300 -0.046 0.000 0.819 634 M CB 5.601 38.187 32.600 -0.023 0.000 1.694 634 M HN 0.046 8.324 8.290 -0.022 0.000 0.460 635 R N -2.655 117.830 120.500 -0.025 0.000 2.836 635 R HA 0.543 4.939 4.340 0.093 0.000 0.269 635 R C -2.324 174.133 176.300 0.262 0.000 1.010 635 R CA -1.194 54.951 56.100 0.076 0.000 0.930 635 R CB 3.687 33.988 30.300 0.002 0.000 1.218 635 R HN 0.973 9.206 8.270 -0.062 0.000 0.473 636 T N -3.786 111.007 114.554 0.398 0.000 2.883 636 T HA 0.976 5.787 4.350 0.509 -0.156 0.301 636 T C -1.450 173.360 174.700 0.183 0.000 1.158 636 T CA -1.871 60.449 62.100 0.367 0.000 1.007 636 T CB 3.108 72.075 68.868 0.165 0.000 1.186 636 T HN 0.284 8.720 8.240 0.326 0.000 0.499 637 R N -0.062 120.348 120.500 -0.151 0.000 2.692 637 R HA 0.372 4.645 4.340 -0.113 0.000 0.269 637 R C -2.662 173.598 176.300 -0.067 0.000 1.030 637 R CA -0.623 55.305 56.100 -0.287 0.000 0.882 637 R CB 3.338 33.156 30.300 -0.802 0.000 1.250 637 R HN 0.623 8.823 8.270 -0.116 0.000 0.465 638 Q N -0.707 119.126 119.800 0.055 0.000 2.615 638 Q HA 1.036 5.733 4.340 0.396 -0.119 0.298 638 Q C -1.883 174.165 176.000 0.081 0.000 1.023 638 Q CA -1.666 54.239 55.803 0.170 0.000 0.768 638 Q CB 4.403 33.187 28.738 0.076 0.000 1.500 638 Q HN 0.230 8.496 8.270 -0.006 0.000 0.441 639 R N -4.636 115.818 120.500 -0.076 0.000 2.870 639 R HA 0.334 4.593 4.340 -0.135 0.000 0.262 639 R C -1.717 174.470 176.300 -0.189 0.000 1.112 639 R CA -0.914 55.059 56.100 -0.212 0.000 0.976 639 R CB 2.655 32.655 30.300 -0.500 0.000 1.261 639 R HN 0.552 8.781 8.270 -0.068 0.000 0.453 640 M N -2.161 117.326 119.600 -0.189 0.000 2.593 640 M HA 0.363 4.767 4.480 -0.126 0.000 0.290 640 M C -1.715 174.494 176.300 -0.152 0.000 1.244 640 M CA -1.244 53.973 55.300 -0.140 0.000 0.857 640 M CB 4.900 37.444 32.600 -0.092 0.000 1.738 640 M HN 0.345 8.512 8.290 -0.205 0.000 0.461 641 L N -1.912 119.239 121.223 -0.119 0.000 2.417 641 L HA 0.130 4.391 4.340 -0.132 0.000 0.268 641 L C -0.823 175.995 176.870 -0.085 0.000 1.158 641 L CA 0.681 55.456 54.840 -0.107 0.000 0.819 641 L CB 0.658 42.666 42.059 -0.085 0.000 1.112 641 L HN 0.257 8.428 8.230 -0.097 0.000 0.458 642 K N -0.606 119.746 120.400 -0.080 0.000 2.619 642 K HA 0.226 4.512 4.320 -0.056 0.000 0.201 642 K C 0.398 176.967 176.600 -0.051 0.000 1.090 642 K CA -0.735 55.514 56.287 -0.063 0.000 1.063 642 K CB 0.486 32.946 32.500 -0.066 0.000 0.810 642 K HN 0.224 8.422 8.250 -0.086 0.000 0.506 643 S N 1.416 117.087 115.700 -0.049 0.000 3.870 643 S HA 0.074 4.521 4.470 -0.038 0.000 0.198 643 S C 1.275 175.856 174.600 -0.032 0.000 1.336 643 S CA 0.062 58.238 58.200 -0.040 0.000 1.049 643 S CB -1.877 61.298 63.200 -0.041 0.000 1.412 643 S HN 0.229 8.506 8.310 -0.055 0.000 0.448 644 L N -1.585 119.621 121.223 -0.030 0.000 2.131 644 L HA -0.146 4.179 4.340 -0.024 0.000 0.210 644 L C 0.532 177.389 176.870 -0.021 0.000 1.092 644 L CA 2.448 57.273 54.840 -0.025 0.000 0.759 644 L CB -0.522 41.523 42.059 -0.023 0.000 0.903 644 L HN -0.081 8.064 8.230 -0.032 0.066 0.435 645 A N -3.351 119.457 122.820 -0.021 0.000 2.239 645 A HA -0.118 4.192 4.320 -0.016 0.000 0.209 645 A C -0.704 176.870 177.584 -0.017 0.000 1.171 645 A CA -0.299 51.728 52.037 -0.017 0.000 0.768 645 A CB -0.159 18.831 19.000 -0.017 0.000 0.790 645 A HN -0.175 7.942 8.150 -0.023 0.019 0.478 646 E N -4.996 115.193 120.200 -0.018 0.000 2.252 646 E HA -0.451 3.887 4.350 -0.019 0.000 0.218 646 E C -0.028 176.562 176.600 -0.016 0.000 1.253 646 E CA 0.173 56.562 56.400 -0.017 0.000 0.705 646 E CB -2.321 27.370 29.700 -0.015 0.000 1.172 646 E HN -0.350 7.796 8.360 -0.021 0.201 0.369 647 L N -5.007 116.205 121.223 -0.018 0.000 2.261 647 L HA -0.174 4.157 4.340 -0.014 0.000 0.216 647 L C 0.741 177.602 176.870 -0.015 0.000 1.114 647 L CA 1.990 56.820 54.840 -0.017 0.000 0.777 647 L CB 0.169 42.217 42.059 -0.019 0.000 0.910 647 L HN -0.051 8.166 8.230 -0.021 0.000 0.440 648 G N -1.295 107.495 108.800 -0.016 0.000 2.553 648 G HA2 -0.246 3.707 3.960 -0.012 0.000 0.106 648 G HA3 -0.246 3.707 3.960 -0.012 0.000 0.106 648 G C -2.715 172.176 174.900 -0.016 0.000 1.126 648 G CA -0.641 44.451 45.100 -0.013 0.000 1.075 648 G HN -0.553 7.694 8.290 -0.018 0.032 0.472 649 D N -0.944 119.448 120.400 -0.015 0.000 2.484 649 D HA 0.167 4.795 4.640 -0.020 0.000 0.206 649 D C -1.354 174.938 176.300 -0.013 0.000 1.322 649 D CA 0.353 54.343 54.000 -0.016 0.000 0.913 649 D CB 1.219 42.011 40.800 -0.013 0.000 1.559 649 D HN 0.037 8.399 8.370 -0.013 0.000 0.565 650 c N 1.854 120.444 118.600 -0.017 0.000 2.397 650 c HA 0.452 5.018 4.570 -0.007 0.000 0.343 650 c C 0.410 174.494 174.090 -0.009 0.000 1.188 650 c CA -1.509 54.813 56.329 -0.012 0.000 1.992 650 c CB 1.790 44.291 42.510 -0.015 0.000 2.358 650 c HN 0.301 8.517 8.230 -0.023 0.000 0.518 651 N N 0.726 119.425 118.700 -0.000 0.000 2.515 651 N HA -0.088 4.654 4.740 0.004 0.000 0.191 651 N C -0.570 174.948 175.510 0.013 0.000 1.182 651 N CA 0.610 53.664 53.050 0.006 0.000 0.879 651 N CB 0.068 38.562 38.487 0.011 0.000 0.984 651 N HN 0.253 8.634 8.380 0.001 0.000 0.453 652 E N -0.030 120.174 120.200 0.007 0.000 2.438 652 E HA -0.132 4.240 4.350 0.037 0.000 0.261 652 E C -0.408 176.204 176.600 0.021 0.000 1.103 652 E CA -0.038 56.371 56.400 0.016 0.000 0.959 652 E CB 0.731 30.426 29.700 -0.007 0.000 0.958 652 E HN -0.277 7.966 8.360 -0.003 0.115 0.447 653 D N 1.310 121.751 120.400 0.069 0.000 2.345 653 D HA 0.039 4.742 4.640 0.105 0.000 0.247 653 D C 0.132 176.451 176.300 0.032 0.000 1.108 653 D CA 0.195 54.273 54.000 0.130 0.000 0.894 653 D CB 0.839 41.817 40.800 0.297 0.000 1.203 653 D HN 0.245 8.672 8.370 0.095 0.000 0.430 654 L N 0.181 121.430 121.223 0.043 0.000 2.781 654 L HA 0.145 4.268 4.340 -0.361 0.000 0.245 654 L C -1.053 175.897 176.870 0.134 0.000 1.118 654 L CA 0.371 55.157 54.840 -0.089 0.000 0.918 654 L CB 1.292 43.309 42.059 -0.070 0.000 1.246 654 L HN 0.312 8.599 8.230 0.095 0.000 0.526 655 E N -1.466 118.938 120.200 0.340 0.000 2.340 655 E HA 0.509 5.264 4.350 0.413 -0.157 0.273 655 E C -1.597 175.158 176.600 0.259 0.000 0.891 655 E CA -1.622 54.977 56.400 0.332 0.000 0.757 655 E CB 3.063 32.853 29.700 0.149 0.000 1.231 655 E HN -0.521 8.017 8.360 0.297 0.000 0.439 656 Q N 1.386 121.197 119.800 0.018 0.000 2.418 656 Q HA 0.344 4.667 4.340 -0.029 0.000 0.282 656 Q C -2.488 173.524 176.000 0.020 0.000 1.044 656 Q CA -1.168 54.552 55.803 -0.138 0.000 0.813 656 Q CB 4.827 33.190 28.738 -0.625 0.000 1.428 656 Q HN 0.600 8.879 8.270 0.014 0.000 0.402 657 A N 1.781 124.670 122.820 0.116 0.000 2.354 657 A HA 0.811 5.462 4.320 0.307 -0.147 0.321 657 A C -1.669 176.011 177.584 0.161 0.000 1.125 657 A CA -1.636 50.517 52.037 0.194 0.000 0.799 657 A CB 3.071 22.124 19.000 0.089 0.000 1.293 657 A HN 0.341 8.521 8.150 0.051 0.000 0.452 658 E N 0.111 120.314 120.200 0.006 0.000 2.413 658 E HA 0.238 4.498 4.350 -0.150 0.000 0.277 658 E C -2.221 174.252 176.600 -0.213 0.000 0.958 658 E CA -1.914 54.344 56.400 -0.237 0.000 0.779 658 E CB 4.125 33.356 29.700 -0.781 0.000 1.278 658 E HN 0.586 8.970 8.360 0.040 0.000 0.456 659 K N 1.475 121.759 120.400 -0.193 0.000 2.234 659 K HA 0.101 4.356 4.320 -0.110 0.000 0.282 659 K C -0.952 175.542 176.600 -0.177 0.000 1.039 659 K CA -0.694 55.507 56.287 -0.144 0.000 0.928 659 K CB 0.140 32.578 32.500 -0.104 0.000 1.039 659 K HN 0.166 8.298 8.250 -0.197 0.000 0.470 660 c N 1.794 120.311 118.600 -0.138 0.000 3.102 660 c HA 0.284 4.772 4.570 -0.136 0.000 0.363 660 c C -1.754 172.285 174.090 -0.085 0.000 1.048 660 c CA -1.531 54.718 56.329 -0.133 0.000 1.330 660 c CB 0.844 43.251 42.510 -0.172 0.000 1.771 660 c HN 0.652 8.707 8.230 -0.103 0.113 0.526 661 M N 3.683 123.240 119.600 -0.071 0.000 2.188 661 M HA 0.297 4.861 4.480 -0.044 -0.111 0.357 661 M C -0.725 175.547 176.300 -0.046 0.000 1.204 661 M CA -0.400 54.869 55.300 -0.051 0.000 1.095 661 M CB 1.239 33.813 32.600 -0.044 0.000 1.604 661 M HN 0.100 8.343 8.290 -0.078 0.000 0.464 662 L N 4.056 125.258 121.223 -0.036 0.000 2.454 662 L HA 0.516 4.836 4.340 -0.033 0.000 0.256 662 L C -1.294 175.562 176.870 -0.024 0.000 1.136 662 L CA -2.481 52.342 54.840 -0.030 0.000 0.804 662 L CB 0.105 42.151 42.059 -0.023 0.000 1.181 662 L HN 0.322 8.533 8.230 -0.032 0.000 0.469 663 P HA 0.092 4.500 4.420 -0.019 0.000 0.282 663 P C -0.608 176.683 177.300 -0.014 0.000 1.286 663 P CA -0.906 62.184 63.100 -0.017 0.000 0.777 663 P CB 0.133 31.823 31.700 -0.015 0.000 1.184 664 E N -1.998 118.194 120.200 -0.012 0.000 2.438 664 E HA -0.249 4.095 4.350 -0.011 0.000 0.261 664 E C -0.669 175.926 176.600 -0.009 0.000 1.103 664 E CA 0.575 56.969 56.400 -0.010 0.000 0.959 664 E CB -0.186 29.509 29.700 -0.009 0.000 0.958 664 E HN 0.060 8.413 8.360 -0.012 0.000 0.447 665 c N 2.387 120.983 118.600 -0.007 0.000 2.648 665 c HA 0.080 4.646 4.570 -0.006 0.000 0.415 665 c C -0.777 173.310 174.090 -0.005 0.000 1.366 665 c CA -1.368 54.957 56.329 -0.006 0.000 1.756 665 c CB -1.995 40.512 42.510 -0.005 0.000 2.549 665 c HN 0.376 8.602 8.230 -0.007 0.000 0.597 666 P HA 0.000 4.418 4.420 -0.004 0.000 0.000 666 P CA 0.000 63.098 63.100 -0.004 0.000 0.000 666 P CB 0.000 31.698 31.700 -0.003 0.000 0.000