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 2ka4_1_B DATA FIRST_RESID 782 DATA SEQUENCE GSHMVPEPDL PHDLRHLNTE PMEIFRNSVK IEEIMPNGDP LLAGQNTVDE DATA SEQUENCE VYVSRPS 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 782 G HA2 0.000 nan 3.960 nan 0.000 0.244 782 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 782 G C 0.000 174.924 174.900 0.040 0.000 0.946 782 G CA 0.000 45.118 45.100 0.030 0.000 0.502 783 S N -0.196 115.533 115.700 0.049 0.000 2.447 783 S HA -0.168 4.318 4.470 0.027 0.000 0.233 783 S C 0.371 175.023 174.600 0.087 0.000 1.006 783 S CA 1.137 59.368 58.200 0.051 0.000 0.957 783 S CB 0.515 63.745 63.200 0.050 0.000 0.773 783 S HN 0.145 8.483 8.310 0.045 0.000 0.507 784 H N -0.702 118.367 119.070 -0.001 0.000 3.429 784 H HA 0.281 4.837 4.556 -0.001 0.000 0.230 784 H C -1.385 173.942 175.328 -0.002 0.000 0.948 784 H CA 0.161 56.208 56.048 -0.001 0.000 1.035 784 H CB 1.197 30.958 29.762 -0.001 0.000 1.350 784 H HN -0.128 8.200 8.280 0.146 0.041 0.600 785 M N 0.881 120.570 119.600 0.148 0.000 2.465 785 M HA 0.141 4.668 4.480 0.079 0.000 0.284 785 M C -1.937 174.385 176.300 0.036 0.000 1.212 785 M CA -0.809 54.530 55.300 0.066 0.000 0.910 785 M CB 3.090 35.690 32.600 -0.000 0.000 1.725 785 M HN -0.724 7.640 8.290 0.123 0.000 0.477 786 V N 1.306 121.235 119.914 0.024 0.000 2.872 786 V HA 0.068 4.198 4.120 0.017 0.000 0.307 786 V C -1.429 174.668 176.094 0.006 0.000 1.072 786 V CA -1.702 60.606 62.300 0.015 0.000 1.148 786 V CB -0.721 31.108 31.823 0.011 0.000 0.954 786 V HN 0.012 8.217 8.190 0.026 0.000 0.490 787 P HA 0.100 4.518 4.420 -0.003 0.000 0.274 787 P C -0.951 176.346 177.300 -0.004 0.000 1.231 787 P CA -0.685 62.415 63.100 -0.001 0.000 0.790 787 P CB 0.859 32.559 31.700 0.001 0.000 0.951 788 E N 1.553 121.748 120.200 -0.008 0.000 2.292 788 E HA 0.117 4.461 4.350 -0.010 0.000 0.265 788 E C -1.407 175.186 176.600 -0.011 0.000 1.093 788 E CA -1.437 54.956 56.400 -0.011 0.000 0.922 788 E CB -0.604 29.088 29.700 -0.014 0.000 1.001 788 E HN 0.160 8.515 8.360 -0.009 0.000 0.444 789 P HA -0.061 4.354 4.420 -0.008 0.000 0.270 789 P C -1.394 175.897 177.300 -0.015 0.000 1.227 789 P CA -0.378 62.716 63.100 -0.010 0.000 0.788 789 P CB 0.541 32.236 31.700 -0.009 0.000 0.926 790 D N 0.709 121.100 120.400 -0.014 0.000 2.356 790 D HA -0.261 4.364 4.640 -0.024 0.000 0.272 790 D C -0.351 175.932 176.300 -0.029 0.000 1.337 790 D CA 0.170 54.158 54.000 -0.019 0.000 0.970 790 D CB -0.755 40.040 40.800 -0.008 0.000 1.092 790 D HN 0.036 8.401 8.370 -0.009 0.000 0.516 791 L N 4.042 125.237 121.223 -0.046 0.000 2.628 791 L HA 0.127 4.440 4.340 -0.045 0.000 0.274 791 L C -1.329 175.499 176.870 -0.071 0.000 1.209 791 L CA -1.300 53.505 54.840 -0.060 0.000 0.930 791 L CB 0.750 42.763 42.059 -0.077 0.000 1.183 791 L HN 0.104 8.305 8.230 -0.048 0.000 0.492 792 P HA 0.045 4.457 4.420 -0.014 0.000 0.262 792 P C 0.254 177.509 177.300 -0.075 0.000 1.199 792 P CA 0.099 63.176 63.100 -0.039 0.000 0.763 792 P CB 0.492 32.177 31.700 -0.026 0.000 0.790 793 H N 6.569 125.560 119.070 -0.132 0.000 2.426 793 H HA -0.452 3.962 4.556 -0.237 0.000 0.298 793 H C 1.075 176.098 175.328 -0.509 0.000 1.107 793 H CA 4.144 60.045 56.048 -0.244 0.000 1.298 793 H CB 0.198 29.875 29.762 -0.142 0.000 1.377 793 H HN 0.508 8.832 8.280 0.073 0.000 0.519 794 D N -5.037 115.282 120.400 -0.135 0.000 2.219 794 D HA -0.236 4.316 4.640 -0.147 0.000 0.205 794 D C 1.644 177.875 176.300 -0.114 0.000 0.970 794 D CA 2.661 56.589 54.000 -0.120 0.000 0.851 794 D CB -0.624 40.188 40.800 0.021 0.000 0.943 794 D HN 0.331 8.666 8.370 -0.026 0.019 0.488 795 L N -1.012 120.142 121.223 -0.115 0.000 2.375 795 L HA -0.038 4.292 4.340 -0.017 0.000 0.215 795 L C 2.289 179.103 176.870 -0.094 0.000 1.108 795 L CA 0.957 55.758 54.840 -0.066 0.000 0.830 795 L CB -0.152 41.882 42.059 -0.042 0.000 0.959 795 L HN -0.339 7.676 8.230 -0.118 0.144 0.457 796 R N -1.020 119.356 120.500 -0.206 0.000 2.127 796 R HA -0.368 3.898 4.340 -0.123 0.000 0.238 796 R C 1.485 177.761 176.300 -0.041 0.000 1.134 796 R CA 3.135 59.122 56.100 -0.189 0.000 0.975 796 R CB -0.253 29.823 30.300 -0.374 0.000 0.865 796 R HN -0.646 7.350 8.270 -0.278 0.107 0.447 797 H N -3.745 115.348 119.070 0.038 0.000 2.489 797 H HA -0.214 4.373 4.556 0.051 0.000 0.293 797 H C 0.591 175.939 175.328 0.034 0.000 1.066 797 H CA 0.177 56.256 56.048 0.051 0.000 1.305 797 H CB -0.092 29.715 29.762 0.074 0.000 1.386 797 H HN -0.702 7.352 8.280 -0.346 0.019 0.551 798 L N 0.316 121.616 121.223 0.128 0.000 2.418 798 L HA -0.159 4.236 4.340 0.092 0.000 0.274 798 L C -0.458 176.450 176.870 0.064 0.000 1.135 798 L CA -0.457 54.434 54.840 0.085 0.000 0.870 798 L CB 0.024 42.120 42.059 0.062 0.000 1.154 798 L HN -0.636 7.484 8.230 0.086 0.161 0.462 799 N N 3.018 121.753 118.700 0.058 0.000 2.438 799 N HA -0.112 4.651 4.740 0.038 0.000 0.267 799 N C 0.518 176.051 175.510 0.038 0.000 1.222 799 N CA 0.253 53.328 53.050 0.042 0.000 0.930 799 N CB 0.484 38.991 38.487 0.034 0.000 1.083 799 N HN 0.230 8.647 8.380 0.062 0.000 0.476 800 T N 2.489 117.060 114.554 0.029 0.000 3.100 800 T HA 0.135 4.515 4.350 0.049 0.000 0.253 800 T C 0.592 175.296 174.700 0.007 0.000 1.118 800 T CA 0.321 62.438 62.100 0.029 0.000 1.058 800 T CB 0.449 69.331 68.868 0.024 0.000 0.953 800 T HN 0.313 8.567 8.240 0.023 0.000 0.515 801 E N 2.934 123.132 120.200 -0.003 0.000 2.085 801 E HA -0.165 4.332 4.350 -0.029 -0.165 0.194 801 E C 0.448 177.016 176.600 -0.054 0.000 0.994 801 E CA 4.049 60.434 56.400 -0.025 0.000 0.801 801 E CB -1.791 27.898 29.700 -0.018 0.000 0.743 801 E HN -0.386 8.239 8.360 0.005 -0.262 0.453 802 P HA -0.132 4.224 4.420 -0.107 0.000 0.217 802 P C 1.150 178.322 177.300 -0.212 0.000 1.150 802 P CA 2.314 65.360 63.100 -0.091 0.000 0.832 802 P CB -0.271 31.416 31.700 -0.022 0.000 0.787 803 M N -4.203 115.333 119.600 -0.108 0.000 2.446 803 M HA -0.241 4.035 4.480 -0.340 0.000 0.263 803 M C 1.918 178.077 176.300 -0.236 0.000 1.066 803 M CA 2.264 57.501 55.300 -0.105 0.000 1.087 803 M CB -0.858 31.862 32.600 0.200 0.000 1.406 803 M HN 0.051 8.234 8.290 -0.014 0.099 0.459 804 E N 0.092 120.183 120.200 -0.180 0.000 2.273 804 E HA -0.331 3.977 4.350 -0.070 0.000 0.198 804 E C 2.628 179.112 176.600 -0.195 0.000 1.002 804 E CA 2.533 58.852 56.400 -0.135 0.000 0.828 804 E CB -0.517 29.127 29.700 -0.094 0.000 0.747 804 E HN -0.446 7.672 8.360 -0.142 0.156 0.491 805 I N -3.444 116.896 120.570 -0.383 0.000 2.493 805 I HA -0.378 3.672 4.170 -0.200 0.000 0.254 805 I C 0.666 176.635 176.117 -0.247 0.000 1.160 805 I CA 2.862 63.942 61.300 -0.366 0.000 1.445 805 I CB -0.303 37.424 38.000 -0.456 0.000 1.086 805 I HN -0.933 6.932 8.210 -0.510 0.039 0.433 806 F N -2.429 117.521 119.950 -0.000 0.000 2.743 806 F HA 0.105 4.632 4.527 -0.001 0.000 0.297 806 F C 2.009 177.807 175.800 -0.003 0.000 1.131 806 F CA -0.902 57.097 58.000 -0.001 0.000 1.426 806 F CB -1.454 37.545 39.000 -0.001 0.000 1.116 806 F HN 0.025 7.809 8.300 -0.614 0.148 0.583 807 R N 1.901 122.464 120.500 0.106 0.000 2.226 807 R HA -0.326 4.062 4.340 0.080 0.000 0.246 807 R C 0.124 176.456 176.300 0.054 0.000 1.161 807 R CA 2.219 58.358 56.100 0.064 0.000 0.997 807 R CB -0.376 29.935 30.300 0.019 0.000 0.870 807 R HN -0.565 7.554 8.270 0.029 0.168 0.465 808 N N -4.199 114.534 118.700 0.056 0.000 2.475 808 N HA 0.059 4.821 4.740 0.036 0.000 0.272 808 N C -1.050 174.489 175.510 0.050 0.000 1.482 808 N CA 0.305 53.380 53.050 0.041 0.000 0.863 808 N CB 0.725 39.226 38.487 0.023 0.000 1.400 808 N HN 0.092 8.465 8.380 0.065 0.046 0.489 809 S N 0.273 116.019 115.700 0.077 0.000 2.952 809 S HA 0.077 4.581 4.470 0.056 0.000 0.251 809 S C -1.304 173.332 174.600 0.060 0.000 1.021 809 S CA 0.328 58.575 58.200 0.080 0.000 1.067 809 S CB 0.932 64.208 63.200 0.127 0.000 1.002 809 S HN -0.159 8.212 8.310 0.101 0.000 0.574 810 V N 0.876 120.814 119.914 0.040 0.000 3.114 810 V HA 0.116 4.235 4.120 -0.001 0.000 0.308 810 V C -1.041 175.055 176.094 0.003 0.000 1.168 810 V CA -0.795 61.511 62.300 0.009 0.000 1.015 810 V CB 2.258 34.075 31.823 -0.010 0.000 1.050 810 V HN -0.448 7.768 8.190 0.043 0.000 0.433 811 K N 4.070 124.465 120.400 -0.008 0.000 2.562 811 K HA 0.346 4.663 4.320 -0.004 0.000 0.206 811 K C 0.441 177.031 176.600 -0.016 0.000 1.033 811 K CA -0.844 55.438 56.287 -0.009 0.000 1.029 811 K CB -0.311 32.185 32.500 -0.007 0.000 1.393 811 K HN 0.232 8.472 8.250 -0.016 0.000 0.539 812 I N 3.817 124.377 120.570 -0.016 0.000 2.236 812 I HA -0.549 3.604 4.170 -0.029 0.000 0.249 812 I C 1.242 177.348 176.117 -0.020 0.000 1.102 812 I CA 3.001 64.289 61.300 -0.021 0.000 1.365 812 I CB -0.148 37.842 38.000 -0.016 0.000 1.051 812 I HN 0.628 8.832 8.210 -0.010 0.000 0.420 813 E N -2.030 118.161 120.200 -0.015 0.000 2.385 813 E HA -0.091 4.250 4.350 -0.015 0.000 0.194 813 E C 0.762 177.354 176.600 -0.013 0.000 1.013 813 E CA 1.347 57.739 56.400 -0.013 0.000 0.866 813 E CB -0.072 29.622 29.700 -0.009 0.000 0.832 813 E HN 0.461 8.794 8.360 -0.012 0.021 0.500 814 E N -2.427 117.765 120.200 -0.013 0.000 2.431 814 E HA -0.007 4.336 4.350 -0.012 0.000 0.200 814 E C 1.099 177.690 176.600 -0.016 0.000 0.995 814 E CA 0.697 57.089 56.400 -0.013 0.000 0.915 814 E CB 1.146 30.840 29.700 -0.009 0.000 0.930 814 E HN -0.558 7.682 8.360 -0.014 0.112 0.496 815 I N -0.661 119.896 120.570 -0.021 0.000 2.252 815 I HA -0.291 3.865 4.170 -0.025 0.000 0.245 815 I C 0.453 176.553 176.117 -0.028 0.000 1.102 815 I CA 1.945 63.229 61.300 -0.027 0.000 1.385 815 I CB 0.367 38.345 38.000 -0.037 0.000 1.064 815 I HN -0.530 7.666 8.210 -0.022 0.000 0.414 816 M N 0.481 120.065 119.600 -0.027 0.000 2.251 816 M HA -0.042 4.419 4.480 -0.032 0.000 0.343 816 M C -1.084 175.203 176.300 -0.022 0.000 1.245 816 M CA -1.460 53.824 55.300 -0.027 0.000 1.061 816 M CB 0.450 33.035 32.600 -0.025 0.000 1.723 816 M HN -0.227 8.047 8.290 -0.026 0.000 0.449 817 P HA 0.101 4.511 4.420 -0.017 0.000 0.258 817 P C -1.323 175.968 177.300 -0.015 0.000 1.319 817 P CA -0.105 62.984 63.100 -0.018 0.000 0.785 817 P CB 0.013 31.701 31.700 -0.020 0.000 1.252 818 N N -2.574 116.117 118.700 -0.015 0.000 2.696 818 N HA -0.264 4.468 4.740 -0.014 0.000 0.249 818 N C -0.241 175.262 175.510 -0.012 0.000 1.090 818 N CA 0.559 53.602 53.050 -0.013 0.000 0.716 818 N CB -1.636 36.845 38.487 -0.011 0.000 1.020 818 N HN -0.008 8.236 8.380 -0.017 0.126 0.548 819 G N -0.649 108.143 108.800 -0.014 0.000 2.654 819 G HA2 0.005 3.959 3.960 -0.011 0.000 0.215 819 G HA3 0.005 3.957 3.960 -0.014 0.000 0.215 819 G C -0.874 174.019 174.900 -0.012 0.000 1.310 819 G CA 0.681 45.774 45.100 -0.013 0.000 0.866 819 G HN 0.154 8.398 8.290 -0.016 0.037 0.558 820 D N -2.394 117.997 120.400 -0.014 0.000 2.654 820 D HA 0.164 4.798 4.640 -0.011 0.000 0.231 820 D C -1.743 174.548 176.300 -0.015 0.000 1.239 820 D CA -0.831 53.161 54.000 -0.013 0.000 0.790 820 D CB 1.713 42.506 40.800 -0.011 0.000 1.480 820 D HN -0.618 7.743 8.370 -0.016 0.000 0.442 821 P HA 0.103 4.512 4.420 -0.018 0.000 0.216 821 P C 0.742 178.033 177.300 -0.015 0.000 1.156 821 P CA 1.199 64.290 63.100 -0.015 0.000 0.855 821 P CB 0.553 32.245 31.700 -0.013 0.000 0.786 822 L N -2.136 119.079 121.223 -0.012 0.000 2.265 822 L HA -0.200 4.134 4.340 -0.011 0.000 0.215 822 L C 2.081 178.944 176.870 -0.012 0.000 1.117 822 L CA 2.033 56.867 54.840 -0.011 0.000 0.782 822 L CB -0.915 41.139 42.059 -0.008 0.000 0.914 822 L HN -0.143 8.080 8.230 -0.011 0.000 0.441 823 L N -0.537 120.678 121.223 -0.014 0.000 2.450 823 L HA -0.240 4.092 4.340 -0.013 0.000 0.224 823 L C 0.993 177.851 176.870 -0.020 0.000 1.149 823 L CA 1.979 56.810 54.840 -0.016 0.000 0.816 823 L CB -1.376 40.674 42.059 -0.015 0.000 0.932 823 L HN -0.252 7.922 8.230 -0.014 0.047 0.449 824 A N -1.078 121.729 122.820 -0.022 0.000 2.076 824 A HA -0.315 3.985 4.320 -0.034 0.000 0.220 824 A C 1.736 179.304 177.584 -0.027 0.000 1.160 824 A CA 2.698 54.719 52.037 -0.028 0.000 0.653 824 A CB -0.947 18.037 19.000 -0.027 0.000 0.801 824 A HN 0.009 7.976 8.150 -0.020 0.172 0.455 825 G N -3.386 105.402 108.800 -0.019 0.000 2.475 825 G HA2 -0.310 3.641 3.960 -0.014 0.000 0.220 825 G HA3 -0.310 3.643 3.960 -0.011 0.000 0.220 825 G C 0.863 175.753 174.900 -0.017 0.000 1.125 825 G CA 1.790 46.880 45.100 -0.015 0.000 0.755 825 G HN -0.476 7.758 8.290 -0.017 0.046 0.565 826 Q N -4.299 115.489 119.800 -0.021 0.000 2.215 826 Q HA 0.251 4.579 4.340 -0.020 0.000 0.257 826 Q C -0.694 175.286 176.000 -0.034 0.000 0.792 826 Q CA -0.446 55.344 55.803 -0.022 0.000 0.958 826 Q CB 1.852 30.582 28.738 -0.012 0.000 1.158 826 Q HN -0.780 7.449 8.270 -0.021 0.029 0.490 827 N N -1.132 117.545 118.700 -0.038 0.000 2.396 827 N HA -0.135 4.579 4.740 -0.043 0.000 0.180 827 N C 1.331 176.796 175.510 -0.075 0.000 1.028 827 N CA 2.058 55.080 53.050 -0.048 0.000 0.893 827 N CB 0.859 39.323 38.487 -0.039 0.000 0.967 827 N HN -0.378 7.983 8.380 -0.032 0.000 0.440 828 T N -1.867 112.637 114.554 -0.083 0.000 2.770 828 T HA -0.081 4.201 4.350 -0.113 0.000 0.258 828 T C 0.424 175.009 174.700 -0.191 0.000 1.039 828 T CA 1.912 63.943 62.100 -0.115 0.000 1.143 828 T CB 0.552 69.368 68.868 -0.087 0.000 0.866 828 T HN -0.602 7.557 8.240 -0.065 0.042 0.428 829 V N -1.542 118.262 119.914 -0.183 0.000 3.314 829 V HA 0.052 3.902 4.120 -0.451 0.000 0.285 829 V C -2.846 173.194 176.094 -0.090 0.000 1.630 829 V CA -0.686 61.452 62.300 -0.270 0.000 1.054 829 V CB 3.721 35.371 31.823 -0.288 0.000 1.191 829 V HN -0.655 7.466 8.190 -0.115 0.000 0.472 830 D N -1.233 119.180 120.400 0.020 0.000 2.531 830 D HA 0.365 5.029 4.640 0.039 0.000 0.244 830 D C 0.185 176.558 176.300 0.120 0.000 1.090 830 D CA -1.839 52.210 54.000 0.081 0.000 0.989 830 D CB 2.490 43.346 40.800 0.093 0.000 1.433 830 D HN -0.088 8.324 8.370 0.071 0.000 0.492 831 E N 0.723 120.969 120.200 0.076 0.000 2.130 831 E HA -0.359 4.027 4.350 0.060 0.000 0.196 831 E C 1.474 178.114 176.600 0.066 0.000 0.998 831 E CA 3.180 59.618 56.400 0.062 0.000 0.806 831 E CB -0.447 29.276 29.700 0.039 0.000 0.738 831 E HN 0.550 8.944 8.360 0.057 0.000 0.459 832 V N -4.920 115.036 119.914 0.069 0.000 2.548 832 V HA -0.242 3.887 4.120 0.015 0.000 0.249 832 V C 1.865 177.970 176.094 0.017 0.000 1.055 832 V CA 2.310 64.630 62.300 0.033 0.000 1.065 832 V CB -0.392 31.440 31.823 0.015 0.000 0.681 832 V HN -0.528 7.689 8.190 0.080 0.021 0.462 833 Y N 1.626 121.926 120.300 0.001 0.000 2.421 833 Y HA -0.233 4.317 4.550 0.000 0.000 0.292 833 Y C 0.788 176.689 175.900 0.002 0.000 1.136 833 Y CA 2.814 60.914 58.100 0.000 0.000 1.255 833 Y CB 0.677 39.136 38.460 -0.002 0.000 0.991 833 Y HN -0.326 7.960 8.280 0.236 0.135 0.552 834 V N -9.413 110.593 119.914 0.154 0.000 3.346 834 V HA 0.249 4.433 4.120 0.107 0.000 0.309 834 V C -0.344 175.781 176.094 0.052 0.000 1.457 834 V CA -0.931 61.430 62.300 0.102 0.000 1.069 834 V CB 0.734 32.614 31.823 0.095 0.000 0.944 834 V HN -0.940 7.184 8.190 0.143 0.152 0.449 835 S N 0.214 115.933 115.700 0.032 0.000 3.628 835 S HA -0.443 4.032 4.470 0.007 0.000 0.373 835 S C -0.103 174.508 174.600 0.019 0.000 0.968 835 S CA 0.218 58.427 58.200 0.015 0.000 1.215 835 S CB -1.069 62.133 63.200 0.004 0.000 0.912 835 S HN -0.535 7.683 8.310 0.033 0.112 0.495 836 R N 2.322 122.837 120.500 0.024 0.000 2.501 836 R HA -0.126 4.229 4.340 0.024 0.000 0.319 836 R C -0.739 175.569 176.300 0.015 0.000 0.913 836 R CA 0.577 56.690 56.100 0.022 0.000 1.104 836 R CB 0.309 30.623 30.300 0.023 0.000 0.901 836 R HN -0.457 7.831 8.270 0.030 0.000 0.407 837 P HA 0.149 4.574 4.420 0.008 0.000 0.224 837 P C -0.039 177.265 177.300 0.008 0.000 1.157 837 P CA 0.417 63.522 63.100 0.009 0.000 0.799 837 P CB 0.425 32.130 31.700 0.009 0.000 0.809 838 S N 0.000 115.705 115.700 0.009 0.000 2.498 838 S HA 0.000 4.474 4.470 0.007 0.000 0.327 838 S CA 0.000 58.205 58.200 0.008 0.000 1.107 838 S CB 0.000 63.204 63.200 0.006 0.000 0.593 838 S HN 0.000 8.317 8.310 0.011 0.000 0.517