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 1ev0_1_A DATA FIRST_RESID 31 DATA SEQUENCE RSDAEPHYLP QLRKDILEVI CKYVQIDPEM VTVQLEQKDG DISILELNVT DATA SEQUENCE LPEAEELK 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 31 R HA 0.000 4.322 4.340 -0.031 0.000 0.208 31 R C 0.000 176.280 176.300 -0.034 0.000 0.893 31 R CA 0.000 56.082 56.100 -0.030 0.000 0.921 31 R CB 0.000 30.277 30.300 -0.037 0.000 0.687 32 S N 4.635 120.315 115.700 -0.033 0.000 2.442 32 S HA -0.234 4.219 4.470 -0.027 0.000 0.236 32 S C 0.612 175.180 174.600 -0.053 0.000 1.007 32 S CA 2.358 60.538 58.200 -0.034 0.000 0.965 32 S CB 0.034 63.217 63.200 -0.028 0.000 0.773 32 S HN 0.504 8.796 8.310 -0.030 0.000 0.504 33 D N 0.627 120.986 120.400 -0.069 0.000 2.319 33 D HA -0.009 4.562 4.640 -0.115 0.000 0.230 33 D C -0.038 176.182 176.300 -0.133 0.000 1.094 33 D CA 0.743 54.679 54.000 -0.107 0.000 0.856 33 D CB -0.913 39.823 40.800 -0.106 0.000 0.915 33 D HN 0.101 8.393 8.370 -0.060 0.042 0.517 34 A N -1.420 121.347 122.820 -0.089 0.000 2.147 34 A HA 0.030 4.286 4.320 -0.107 0.000 0.211 34 A C 0.763 178.331 177.584 -0.026 0.000 1.160 34 A CA 1.592 53.592 52.037 -0.062 0.000 0.781 34 A CB -0.415 18.575 19.000 -0.017 0.000 0.842 34 A HN -0.085 7.839 8.150 -0.065 0.187 0.475 35 E N 0.529 120.700 120.200 -0.048 0.000 2.085 35 E HA -0.227 4.126 4.350 0.005 0.000 0.194 35 E C -0.429 176.148 176.600 -0.038 0.000 0.994 35 E CA 2.242 58.627 56.400 -0.025 0.000 0.801 35 E CB -1.513 28.171 29.700 -0.027 0.000 0.743 35 E HN 0.017 8.304 8.360 -0.061 0.037 0.453 36 P HA 0.066 4.461 4.420 -0.041 0.000 0.218 36 P C -0.192 176.934 177.300 -0.290 0.000 1.151 36 P CA 0.505 63.338 63.100 -0.445 0.000 0.850 36 P CB 0.698 31.641 31.700 -1.261 0.000 0.801 37 H N -4.803 114.050 119.070 -0.361 0.000 3.641 37 H HA -0.476 4.009 4.556 -0.118 0.000 0.193 37 H C -1.519 173.766 175.328 -0.071 0.000 1.013 37 H CA 2.058 58.024 56.048 -0.138 0.000 1.212 37 H CB -1.274 28.484 29.762 -0.007 0.000 1.089 37 H HN -0.093 8.006 8.280 -0.301 0.000 0.339 38 Y N -10.490 109.845 120.300 0.058 0.000 2.652 38 Y HA 0.093 4.667 4.550 0.039 0.000 0.275 38 Y C -0.239 175.660 175.900 -0.002 0.000 1.133 38 Y CA 0.194 58.315 58.100 0.036 0.000 1.246 38 Y CB -0.138 38.352 38.460 0.050 0.000 1.334 38 Y HN -0.489 7.100 8.280 -1.019 0.080 0.493 39 L N 2.422 123.460 121.223 -0.308 0.000 1.997 39 L HA -0.127 4.281 4.340 0.115 0.000 0.216 39 L C -0.464 176.365 176.870 -0.067 0.000 1.074 39 L CA 4.001 58.786 54.840 -0.092 0.000 0.763 39 L CB -2.434 39.489 42.059 -0.226 0.000 0.890 39 L HN 0.303 7.825 8.230 -1.181 0.000 0.434 40 P HA -0.010 4.365 4.420 -0.075 0.000 0.229 40 P C 1.504 178.759 177.300 -0.076 0.000 1.160 40 P CA 2.137 65.175 63.100 -0.104 0.000 0.777 40 P CB -0.629 30.982 31.700 -0.149 0.000 0.814 41 Q N -0.498 119.267 119.800 -0.058 0.000 2.187 41 Q HA -0.159 4.159 4.340 -0.037 0.000 0.199 41 Q C 2.203 178.214 176.000 0.018 0.000 0.957 41 Q CA 2.591 58.385 55.803 -0.015 0.000 0.857 41 Q CB -0.552 28.205 28.738 0.032 0.000 0.929 41 Q HN -0.442 7.606 8.270 -0.064 0.183 0.453 42 L N -1.407 119.838 121.223 0.037 0.000 2.095 42 L HA -0.055 4.470 4.340 0.039 -0.162 0.204 42 L C 2.301 179.180 176.870 0.015 0.000 1.080 42 L CA 1.731 56.594 54.840 0.038 0.000 0.759 42 L CB -1.232 40.864 42.059 0.061 0.000 0.914 42 L HN 0.021 8.184 8.230 0.045 0.094 0.439 43 R N -1.024 119.479 120.500 0.004 0.000 2.081 43 R HA -0.395 3.943 4.340 -0.003 0.000 0.235 43 R C 1.997 178.293 176.300 -0.007 0.000 1.131 43 R CA 3.390 59.487 56.100 -0.006 0.000 0.960 43 R CB -0.666 29.625 30.300 -0.015 0.000 0.856 43 R HN -0.367 7.904 8.270 0.002 0.000 0.436 44 K N -2.728 117.666 120.400 -0.011 0.000 2.148 44 K HA -0.246 4.069 4.320 -0.009 0.000 0.204 44 K C 1.652 178.253 176.600 0.003 0.000 1.050 44 K CA 3.007 59.290 56.287 -0.008 0.000 0.942 44 K CB -0.854 31.637 32.500 -0.016 0.000 0.724 44 K HN -0.628 7.612 8.250 -0.017 0.000 0.446 45 D N 1.176 121.581 120.400 0.008 0.000 2.097 45 D HA -0.235 4.418 4.640 0.021 0.000 0.197 45 D C 2.116 178.424 176.300 0.014 0.000 0.984 45 D CA 3.188 57.198 54.000 0.017 0.000 0.826 45 D CB -0.202 40.612 40.800 0.022 0.000 0.973 45 D HN -0.681 7.569 8.370 0.007 0.124 0.460 46 I N 0.407 120.979 120.570 0.004 0.000 2.423 46 I HA -0.461 3.700 4.170 -0.015 0.000 0.254 46 I C 1.251 177.367 176.117 -0.001 0.000 1.151 46 I CA 3.250 64.545 61.300 -0.008 0.000 1.421 46 I CB -0.086 37.905 38.000 -0.016 0.000 1.079 46 I HN -0.089 8.123 8.210 0.004 0.000 0.431 47 L N -0.683 120.543 121.223 0.004 0.000 2.027 47 L HA -0.471 3.873 4.340 0.006 0.000 0.206 47 L C 2.146 179.030 176.870 0.023 0.000 1.074 47 L CA 3.808 58.653 54.840 0.009 0.000 0.745 47 L CB -0.369 41.693 42.059 0.005 0.000 0.898 47 L HN -0.532 7.571 8.230 0.003 0.129 0.433 48 E N -1.769 118.448 120.200 0.028 0.000 2.106 48 E HA -0.334 4.040 4.350 0.040 0.000 0.192 48 E C 2.619 179.263 176.600 0.074 0.000 0.984 48 E CA 2.393 58.819 56.400 0.044 0.000 0.806 48 E CB -0.430 29.293 29.700 0.039 0.000 0.750 48 E HN -0.549 7.755 8.360 0.022 0.069 0.458 49 V N 1.301 121.256 119.914 0.068 0.000 2.233 49 V HA -0.483 3.747 4.120 0.183 0.000 0.247 49 V C 1.865 178.036 176.094 0.128 0.000 1.050 49 V CA 4.911 67.272 62.300 0.102 0.000 1.010 49 V CB -0.247 31.581 31.823 0.007 0.000 0.637 49 V HN 0.520 8.541 8.190 0.042 0.194 0.444 50 I N -1.824 118.772 120.570 0.043 0.000 2.530 50 I HA -0.529 3.653 4.170 0.020 0.000 0.257 50 I C 1.924 178.107 176.117 0.110 0.000 1.179 50 I CA 3.780 65.108 61.300 0.048 0.000 1.440 50 I CB -0.446 37.560 38.000 0.011 0.000 1.087 50 I HN 0.256 8.362 8.210 0.015 0.113 0.440 51 C N -0.161 119.200 119.300 0.102 0.000 2.486 51 C HA -0.375 4.226 4.460 0.067 -0.101 0.279 51 C C 1.450 176.503 174.990 0.105 0.000 1.302 51 C CA 3.278 62.346 59.018 0.083 0.000 1.720 51 C CB -0.066 27.707 27.740 0.055 0.000 2.030 51 C HN -0.426 7.687 8.230 0.088 0.170 0.490 52 K N -1.399 119.092 120.400 0.152 0.000 2.152 52 K HA -0.299 4.021 4.320 0.000 0.000 0.206 52 K C 1.082 177.672 176.600 -0.017 0.000 1.048 52 K CA 2.910 59.238 56.287 0.069 0.000 0.933 52 K CB 0.009 32.565 32.500 0.093 0.000 0.721 52 K HN 0.093 8.371 8.250 0.178 0.078 0.447 53 Y N -6.361 113.940 120.300 0.002 0.000 2.481 53 Y HA -0.022 4.528 4.550 0.001 0.000 0.258 53 Y C -0.224 175.677 175.900 0.001 0.000 1.103 53 Y CA 1.041 59.142 58.100 0.001 0.000 1.287 53 Y CB 1.166 39.627 38.460 0.002 0.000 1.108 53 Y HN -0.556 8.027 8.280 0.542 0.022 0.529 54 V N -2.299 117.710 119.914 0.158 0.000 5.000 54 V HA 0.213 4.374 4.120 0.068 0.000 0.311 54 V C -2.182 173.946 176.094 0.057 0.000 1.608 54 V CA -1.543 60.808 62.300 0.085 0.000 0.814 54 V CB 2.169 34.037 31.823 0.075 0.000 1.241 54 V HN -0.559 7.526 8.190 0.174 0.209 0.451 55 Q N -0.858 118.967 119.800 0.042 0.000 2.597 55 Q HA 0.163 4.522 4.340 0.032 0.000 0.227 55 Q C -1.684 174.330 176.000 0.022 0.000 0.803 55 Q CA -0.151 55.669 55.803 0.029 0.000 1.030 55 Q CB 0.746 29.497 28.738 0.021 0.000 1.559 55 Q HN -0.143 8.151 8.270 0.039 0.000 0.481 56 I N -1.837 118.746 120.570 0.020 0.000 3.191 56 I HA 0.382 4.559 4.170 0.012 0.000 0.313 56 I C -1.963 174.161 176.117 0.011 0.000 1.193 56 I CA -2.124 59.184 61.300 0.014 0.000 0.968 56 I CB 2.558 40.565 38.000 0.012 0.000 1.262 56 I HN 0.058 8.282 8.210 0.024 0.000 0.456 57 D N 0.193 120.597 120.400 0.007 0.000 2.332 57 D HA 0.384 5.028 4.640 0.006 0.000 0.252 57 D C -0.238 176.064 176.300 0.003 0.000 1.050 57 D CA -1.612 52.391 54.000 0.005 0.000 0.970 57 D CB 1.453 42.255 40.800 0.003 0.000 1.141 57 D HN 0.152 8.525 8.370 0.006 0.000 0.485 58 P HA -0.046 4.373 4.420 -0.002 0.000 0.220 58 P C 0.822 178.120 177.300 -0.004 0.000 1.152 58 P CA 1.805 64.904 63.100 -0.002 0.000 0.812 58 P CB 0.382 32.080 31.700 -0.004 0.000 0.792 59 E N -3.574 116.624 120.200 -0.003 0.000 2.418 59 E HA -0.169 4.177 4.350 -0.005 0.000 0.197 59 E C 0.534 177.132 176.600 -0.003 0.000 1.026 59 E CA 1.453 57.851 56.400 -0.004 0.000 0.862 59 E CB -1.014 28.684 29.700 -0.003 0.000 0.799 59 E HN 0.281 8.618 8.360 -0.002 0.022 0.518 60 M N -3.562 116.036 119.600 -0.002 0.000 2.476 60 M HA -0.048 4.431 4.480 -0.002 0.000 0.262 60 M C -0.508 175.791 176.300 -0.003 0.000 1.111 60 M CA 0.628 55.927 55.300 -0.002 0.000 1.127 60 M CB 1.590 34.190 32.600 0.000 0.000 1.376 60 M HN -0.772 7.330 8.290 -0.001 0.187 0.465 61 V N 0.272 120.184 119.914 -0.004 0.000 2.383 61 V HA 0.204 4.464 4.120 -0.006 -0.144 0.275 61 V C -0.518 175.572 176.094 -0.008 0.000 1.036 61 V CA -0.618 61.678 62.300 -0.006 0.000 0.889 61 V CB 0.493 32.313 31.823 -0.006 0.000 0.985 61 V HN -0.751 7.323 8.190 -0.004 0.114 0.459 62 T N 9.068 123.617 114.554 -0.008 0.000 2.899 62 T HA 0.164 4.508 4.350 -0.010 0.000 0.284 62 T C -0.905 173.789 174.700 -0.011 0.000 1.004 62 T CA -0.770 61.325 62.100 -0.009 0.000 1.043 62 T CB 1.164 70.027 68.868 -0.008 0.000 1.013 62 T HN 0.413 8.540 8.240 -0.007 0.108 0.518 63 V N 1.297 121.204 119.914 -0.013 0.000 2.686 63 V HA 0.242 4.475 4.120 -0.014 -0.121 0.306 63 V C -1.441 174.643 176.094 -0.015 0.000 1.065 63 V CA -1.206 61.085 62.300 -0.015 0.000 0.894 63 V CB 3.153 34.964 31.823 -0.020 0.000 1.004 63 V HN 0.042 8.225 8.190 -0.013 0.000 0.424 64 Q N 5.033 124.825 119.800 -0.014 0.000 2.280 64 Q HA 0.399 4.730 4.340 -0.015 0.000 0.259 64 Q C -2.313 173.680 176.000 -0.012 0.000 0.964 64 Q CA -1.658 54.137 55.803 -0.013 0.000 0.844 64 Q CB 2.690 31.422 28.738 -0.010 0.000 1.334 64 Q HN 1.190 9.345 8.270 -0.013 0.107 0.423 65 L N -1.435 119.780 121.223 -0.014 0.000 2.343 65 L HA 0.685 5.163 4.340 -0.009 -0.144 0.275 65 L C -0.651 176.214 176.870 -0.008 0.000 1.056 65 L CA -1.253 53.579 54.840 -0.012 0.000 0.804 65 L CB 1.967 44.016 42.059 -0.018 0.000 1.203 65 L HN 0.258 8.478 8.230 -0.016 0.000 0.440 66 E N 0.706 120.903 120.200 -0.005 0.000 2.450 66 E HA 0.403 4.751 4.350 -0.004 0.000 0.272 66 E C -2.201 174.399 176.600 0.000 0.000 0.967 66 E CA -2.188 54.210 56.400 -0.003 0.000 0.818 66 E CB 4.556 34.255 29.700 -0.002 0.000 1.401 66 E HN 0.459 8.687 8.360 -0.003 0.130 0.450 67 Q N -1.575 118.226 119.800 0.001 0.000 2.462 67 Q HA 0.318 4.776 4.340 0.006 -0.115 0.285 67 Q C -0.980 175.022 176.000 0.003 0.000 1.035 67 Q CA -1.000 54.805 55.803 0.003 0.000 0.799 67 Q CB 4.463 33.203 28.738 0.003 0.000 1.452 67 Q HN 0.208 8.478 8.270 0.000 0.000 0.404 68 K N 0.505 120.908 120.400 0.005 0.000 2.306 68 K HA 0.266 4.588 4.320 0.003 0.000 0.236 68 K C -0.749 175.853 176.600 0.004 0.000 1.013 68 K CA -1.204 55.085 56.287 0.004 0.000 0.857 68 K CB 1.589 34.092 32.500 0.005 0.000 1.214 68 K HN 0.183 8.333 8.250 0.006 0.103 0.449 69 D N 1.454 121.856 120.400 0.003 0.000 2.801 69 D HA -0.075 4.568 4.640 0.003 0.000 0.232 69 D C -0.380 175.923 176.300 0.004 0.000 1.128 69 D CA 0.614 54.616 54.000 0.003 0.000 1.003 69 D CB -1.320 39.481 40.800 0.003 0.000 1.110 69 D HN 0.425 8.797 8.370 0.003 0.000 0.477 70 G N 0.494 109.297 108.800 0.005 0.000 5.580 70 G HA2 -0.005 3.958 3.960 0.005 0.000 0.197 70 G HA3 -0.005 3.958 3.960 0.005 0.000 0.197 70 G C -1.008 173.897 174.900 0.007 0.000 0.741 70 G CA 0.065 45.168 45.100 0.006 0.000 0.692 70 G HN -0.364 7.856 8.290 0.006 0.074 0.300 71 D N -0.461 119.944 120.400 0.008 0.000 2.723 71 D HA -0.296 4.351 4.640 0.011 0.000 0.236 71 D C -0.877 175.431 176.300 0.014 0.000 1.138 71 D CA 1.393 55.400 54.000 0.011 0.000 0.676 71 D CB -1.356 39.450 40.800 0.011 0.000 1.069 71 D HN 0.002 8.376 8.370 0.007 0.000 0.430 72 I N -4.254 116.323 120.570 0.012 0.000 2.892 72 I HA 0.266 4.447 4.170 0.018 0.000 0.306 72 I C -1.097 175.029 176.117 0.015 0.000 1.078 72 I CA -1.328 59.980 61.300 0.015 0.000 1.032 72 I CB 3.734 41.740 38.000 0.011 0.000 1.229 72 I HN -0.790 7.427 8.210 0.010 0.000 0.435 73 S N 2.387 118.098 115.700 0.018 0.000 2.715 73 S HA 0.601 5.192 4.470 0.011 -0.115 0.307 73 S C -1.373 173.235 174.600 0.014 0.000 1.119 73 S CA -1.002 57.208 58.200 0.016 0.000 0.937 73 S CB 3.394 66.608 63.200 0.022 0.000 1.150 73 S HN 0.057 8.380 8.310 0.022 0.000 0.521 74 I N 1.203 121.778 120.570 0.009 0.000 2.642 74 I HA 0.098 4.274 4.170 0.010 0.000 0.273 74 I C -1.601 174.519 176.117 0.004 0.000 1.208 74 I CA -0.003 61.302 61.300 0.007 0.000 1.037 74 I CB 2.383 40.386 38.000 0.004 0.000 1.253 74 I HN 0.736 8.887 8.210 0.007 0.064 0.504 75 L N 8.161 129.387 121.223 0.006 0.000 2.363 75 L HA 0.014 4.455 4.340 -0.005 -0.103 0.286 75 L C -0.931 175.938 176.870 -0.001 0.000 1.106 75 L CA 0.095 54.935 54.840 0.000 0.000 0.859 75 L CB 0.113 42.173 42.059 0.003 0.000 1.223 75 L HN 0.165 8.403 8.230 0.012 0.000 0.446 76 E N 7.307 127.504 120.200 -0.004 0.000 2.204 76 E HA 0.391 4.739 4.350 -0.004 0.000 0.276 76 E C -1.912 174.683 176.600 -0.007 0.000 0.974 76 E CA -1.391 55.006 56.400 -0.005 0.000 0.815 76 E CB 2.302 31.999 29.700 -0.005 0.000 1.119 76 E HN 0.756 9.020 8.360 -0.006 0.093 0.393 77 L N -2.044 119.175 121.223 -0.008 0.000 2.438 77 L HA 0.585 5.023 4.340 -0.010 -0.103 0.270 77 L C -1.405 175.459 176.870 -0.009 0.000 0.972 77 L CA -1.667 53.167 54.840 -0.009 0.000 0.831 77 L CB 2.415 44.468 42.059 -0.010 0.000 1.273 77 L HN 0.097 8.322 8.230 -0.007 0.000 0.405 78 N N 3.297 121.991 118.700 -0.009 0.000 2.518 78 N HA 0.147 4.882 4.740 -0.008 0.000 0.283 78 N C -1.235 174.270 175.510 -0.008 0.000 1.119 78 N CA -0.284 52.761 53.050 -0.008 0.000 0.983 78 N CB 1.401 39.884 38.487 -0.007 0.000 1.139 78 N HN 0.087 8.342 8.380 -0.009 0.120 0.465 79 V N 3.055 122.965 119.914 -0.008 0.000 2.289 79 V HA 0.164 4.280 4.120 -0.006 0.000 0.272 79 V C -0.878 175.213 176.094 -0.005 0.000 1.026 79 V CA -0.724 61.572 62.300 -0.007 0.000 0.807 79 V CB 0.110 31.928 31.823 -0.010 0.000 1.044 79 V HN 0.294 8.479 8.190 -0.008 0.000 0.443 80 T N 8.539 123.091 114.554 -0.003 0.000 2.775 80 T HA -0.059 4.290 4.350 -0.002 0.000 0.287 80 T C -0.835 173.865 174.700 -0.000 0.000 0.909 80 T CA 0.765 62.864 62.100 -0.002 0.000 1.081 80 T CB -0.462 68.405 68.868 -0.002 0.000 0.891 80 T HN -0.029 8.209 8.240 -0.004 0.000 0.544 81 L N 7.678 128.901 121.223 0.001 0.000 2.326 81 L HA 0.267 4.610 4.340 0.005 0.000 0.278 81 L C -1.373 175.499 176.870 0.004 0.000 1.092 81 L CA -2.151 52.691 54.840 0.003 0.000 0.810 81 L CB 0.426 42.488 42.059 0.004 0.000 1.153 81 L HN -0.374 7.856 8.230 -0.000 0.000 0.439 82 P HA 0.250 4.673 4.420 0.003 0.000 0.293 82 P C -0.665 176.639 177.300 0.006 0.000 1.304 82 P CA -1.034 62.069 63.100 0.005 0.000 0.767 82 P CB 0.659 32.362 31.700 0.005 0.000 1.247 83 E N -1.165 119.038 120.200 0.005 0.000 2.718 83 E HA -0.202 4.152 4.350 0.005 0.000 0.263 83 E C -0.996 175.608 176.600 0.007 0.000 1.434 83 E CA 0.481 56.884 56.400 0.005 0.000 1.106 83 E CB 0.102 29.805 29.700 0.004 0.000 1.029 83 E HN 0.043 8.406 8.360 0.004 0.000 0.631 84 A N -0.754 122.071 122.820 0.007 0.000 2.580 84 A HA 0.161 4.486 4.320 0.008 0.000 0.301 84 A C -1.441 176.148 177.584 0.008 0.000 1.054 84 A CA -0.061 51.981 52.037 0.009 0.000 0.751 84 A CB 1.888 20.895 19.000 0.012 0.000 1.275 84 A HN 0.461 8.614 8.150 0.006 0.000 0.403 85 E N 1.326 121.530 120.200 0.007 0.000 1.637 85 E HA -0.069 4.285 4.350 0.006 0.000 0.219 85 E C -0.143 176.460 176.600 0.005 0.000 1.053 85 E CA 0.661 57.064 56.400 0.006 0.000 1.275 85 E CB 0.156 29.859 29.700 0.005 0.000 4.322 85 E HN 0.203 8.567 8.360 0.007 0.000 0.847 86 E N -0.814 119.389 120.200 0.005 0.000 2.267 86 E HA -0.164 4.188 4.350 0.003 0.000 0.197 86 E C -0.119 176.483 176.600 0.004 0.000 0.998 86 E CA 0.833 57.235 56.400 0.004 0.000 0.830 86 E CB 0.171 29.873 29.700 0.003 0.000 0.751 86 E HN -0.155 8.208 8.360 0.005 0.000 0.491 87 L N 0.064 121.290 121.223 0.005 0.000 2.305 87 L HA 0.062 4.404 4.340 0.003 0.000 0.281 87 L C -0.703 176.170 176.870 0.005 0.000 1.085 87 L CA -0.183 54.660 54.840 0.005 0.000 0.813 87 L CB 0.033 42.097 42.059 0.008 0.000 1.157 87 L HN -0.538 7.657 8.230 0.006 0.039 0.436 88 K N 0.000 120.402 120.400 0.003 0.000 2.780 88 K HA 0.000 4.323 4.320 0.005 0.000 0.191 88 K CA 0.000 56.289 56.287 0.003 0.000 0.838 88 K CB 0.000 32.501 32.500 0.001 0.000 1.064 88 K HN 0.000 8.250 8.250 0.001 0.000 0.543