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_B 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 4.635 120.316 115.700 -0.033 0.000 2.442 32 S HA -0.234 4.220 4.470 -0.027 0.000 0.236 32 S C 0.611 175.179 174.600 -0.053 0.000 1.007 32 S CA 2.357 60.537 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 8.797 8.310 -0.030 0.000 0.504 33 D N 0.624 120.983 120.400 -0.069 0.000 2.319 33 D HA -0.008 4.563 4.640 -0.115 0.000 0.230 33 D C -0.041 176.179 176.300 -0.133 0.000 1.094 33 D CA 0.739 54.675 54.000 -0.107 0.000 0.856 33 D CB -0.912 39.824 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 -1.421 121.346 122.820 -0.089 0.000 2.147 34 A HA 0.031 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 1.590 53.590 52.037 -0.062 0.000 0.781 34 A CB -0.414 18.575 19.000 -0.017 0.000 0.842 34 A HN -0.086 7.839 8.150 -0.065 0.187 0.475 35 E N 0.531 120.702 120.200 -0.048 0.000 2.085 35 E HA -0.227 4.126 4.350 0.004 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 -0.026 0.000 0.801 35 E CB -1.514 28.169 29.700 -0.027 0.000 0.743 35 E HN 0.018 8.305 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 -0.190 176.935 177.300 -0.290 0.000 1.151 36 P CA 0.507 63.339 63.100 -0.446 0.000 0.850 36 P CB 0.698 31.642 31.700 -1.261 0.000 0.801 37 H N -4.805 114.048 119.070 -0.361 0.000 3.641 37 H HA -0.476 4.009 4.556 -0.118 0.000 0.193 37 H C -1.518 173.767 175.328 -0.071 0.000 1.013 37 H CA 2.058 58.023 56.048 -0.138 0.000 1.212 37 H CB -1.274 28.483 29.762 -0.007 0.000 1.089 37 H HN -0.094 8.006 8.280 -0.301 0.000 0.339 38 Y N -10.485 109.849 120.300 0.058 0.000 2.652 38 Y HA 0.093 4.666 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 0.195 58.316 58.100 0.036 0.000 1.246 38 Y CB -0.139 38.351 38.460 0.050 0.000 1.334 38 Y HN -0.489 7.099 8.280 -1.020 0.080 0.493 39 L N 2.420 123.458 121.223 -0.308 0.000 1.997 39 L HA -0.127 4.281 4.340 0.115 0.000 0.216 39 L C -0.463 176.366 176.870 -0.067 0.000 1.074 39 L CA 3.999 58.784 54.840 -0.091 0.000 0.763 39 L CB -2.436 39.488 42.059 -0.226 0.000 0.890 39 L HN 0.303 7.824 8.230 -1.181 0.000 0.434 40 P HA -0.012 4.363 4.420 -0.075 0.000 0.229 40 P C 1.506 178.761 177.300 -0.076 0.000 1.160 40 P CA 2.142 65.179 63.100 -0.104 0.000 0.777 40 P CB -0.630 30.980 31.700 -0.148 0.000 0.814 41 Q N -0.500 119.265 119.800 -0.058 0.000 2.187 41 Q HA -0.159 4.159 4.340 -0.037 0.000 0.199 41 Q C 2.203 178.213 176.000 0.018 0.000 0.957 41 Q CA 2.595 58.389 55.803 -0.015 0.000 0.857 41 Q CB -0.555 28.202 28.738 0.032 0.000 0.929 41 Q HN -0.453 7.595 8.270 -0.064 0.183 0.453 42 L N -1.413 119.832 121.223 0.037 0.000 2.095 42 L HA -0.055 4.471 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 1.730 56.593 54.840 0.038 0.000 0.759 42 L CB -1.231 40.864 42.059 0.061 0.000 0.914 42 L HN 0.017 8.180 8.230 0.045 0.094 0.439 43 R N -1.026 119.476 120.500 0.004 0.000 2.081 43 R HA -0.394 3.944 4.340 -0.003 0.000 0.235 43 R C 1.997 178.292 176.300 -0.007 0.000 1.131 43 R CA 3.390 59.486 56.100 -0.006 0.000 0.960 43 R CB -0.665 29.625 30.300 -0.015 0.000 0.856 43 R HN -0.365 7.905 8.270 0.002 0.000 0.436 44 K N -2.724 117.670 120.400 -0.011 0.000 2.148 44 K HA -0.246 4.069 4.320 -0.009 0.000 0.204 44 K C 1.651 178.253 176.600 0.003 0.000 1.050 44 K CA 3.009 59.291 56.287 -0.008 0.000 0.942 44 K CB -0.853 31.637 32.500 -0.016 0.000 0.724 44 K HN -0.627 7.613 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 3.187 57.198 54.000 0.017 0.000 0.826 45 D CB -0.202 40.611 40.800 0.022 0.000 0.973 45 D HN -0.682 7.569 8.370 0.007 0.124 0.460 46 I N 0.406 120.979 120.570 0.004 0.000 2.423 46 I HA -0.461 3.700 4.170 -0.015 0.000 0.254 46 I C 1.252 177.368 176.117 -0.001 0.000 1.151 46 I CA 3.251 64.546 61.300 -0.008 0.000 1.421 46 I CB -0.085 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 -0.685 120.541 121.223 0.004 0.000 2.027 47 L HA -0.471 3.872 4.340 0.006 0.000 0.206 47 L C 2.147 179.031 176.870 0.023 0.000 1.074 47 L CA 3.807 58.652 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 -1.768 118.449 120.200 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 -0.431 29.292 29.700 0.039 0.000 0.750 48 E HN -0.550 7.754 8.360 0.022 0.069 0.458 49 V N 1.302 121.257 119.914 0.068 0.000 2.233 49 V HA -0.483 3.747 4.120 0.183 0.000 0.247 49 V C 1.864 178.035 176.094 0.128 0.000 1.050 49 V CA 4.912 67.273 62.300 0.102 0.000 1.010 49 V CB -0.246 31.581 31.823 0.007 0.000 0.637 49 V HN 0.519 8.540 8.190 0.042 0.194 0.444 50 I N -1.821 118.774 120.570 0.042 0.000 2.530 50 I HA -0.529 3.653 4.170 0.019 0.000 0.257 50 I C 1.922 178.105 176.117 0.110 0.000 1.179 50 I CA 3.777 65.106 61.300 0.048 0.000 1.440 50 I CB -0.448 37.559 38.000 0.011 0.000 1.087 50 I HN 0.256 8.363 8.210 0.015 0.113 0.440 51 C N -0.152 119.209 119.300 0.102 0.000 2.500 51 C HA -0.375 4.226 4.460 0.067 -0.101 0.279 51 C C 1.451 176.504 174.990 0.105 0.000 1.288 51 C CA 3.283 62.351 59.018 0.083 0.000 1.710 51 C CB -0.066 27.707 27.740 0.055 0.000 2.052 51 C HN -0.425 7.688 8.230 0.088 0.170 0.488 52 K N -1.402 119.089 120.400 0.152 0.000 2.152 52 K HA -0.299 4.021 4.320 0.001 0.000 0.206 52 K C 1.082 177.672 176.600 -0.017 0.000 1.048 52 K CA 2.911 59.239 56.287 0.069 0.000 0.933 52 K CB 0.010 32.566 32.500 0.094 0.000 0.721 52 K HN 0.093 8.372 8.250 0.178 0.078 0.447 53 Y N -6.364 113.937 120.300 0.002 0.000 2.481 53 Y HA -0.022 4.529 4.550 0.001 0.000 0.258 53 Y C -0.225 175.676 175.900 0.001 0.000 1.103 53 Y CA 1.041 59.142 58.100 0.001 0.000 1.287 53 Y CB 1.169 39.630 38.460 0.002 0.000 1.108 53 Y HN -0.557 8.027 8.280 0.542 0.022 0.529 54 V N -2.297 117.711 119.914 0.158 0.000 5.000 54 V HA 0.214 4.375 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 0.173 0.209 0.451 55 Q N -0.859 118.966 119.800 0.042 0.000 2.597 55 Q HA 0.163 4.522 4.340 0.032 0.000 0.227 55 Q C -1.684 174.329 176.000 0.022 0.000 0.803 55 Q CA -0.151 55.670 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 -1.834 118.748 120.570 0.020 0.000 3.191 56 I HA 0.382 4.559 4.170 0.012 0.000 0.313 56 I C -1.964 174.160 176.117 0.011 0.000 1.193 56 I CA -2.124 59.184 61.300 0.014 0.000 0.968 56 I CB 2.557 40.564 38.000 0.012 0.000 1.262 56 I HN 0.058 8.283 8.210 0.024 0.000 0.456 57 D N 0.191 120.595 120.400 0.007 0.000 2.332 57 D HA 0.385 5.028 4.640 0.006 0.000 0.252 57 D C -0.237 176.064 176.300 0.003 0.000 1.050 57 D CA -1.614 52.389 54.000 0.005 0.000 0.970 57 D CB 1.456 42.258 40.800 0.003 0.000 1.141 57 D HN 0.151 8.525 8.370 0.006 0.000 0.485 58 P HA -0.047 4.372 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 1.807 64.906 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 -3.579 116.619 120.200 -0.003 0.000 2.418 59 E HA -0.169 4.178 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 57.850 56.400 -0.004 0.000 0.862 59 E CB -1.013 28.685 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 -3.562 116.037 119.600 -0.002 0.000 2.476 60 M HA -0.048 4.431 4.480 -0.002 0.000 0.262 60 M C -0.509 175.789 176.300 -0.003 0.000 1.111 60 M CA 0.627 55.926 55.300 -0.002 0.000 1.127 60 M CB 1.589 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 0.268 120.179 119.914 -0.004 0.000 2.383 61 V HA 0.204 4.464 4.120 -0.006 -0.143 0.275 61 V C -0.519 175.571 176.094 -0.008 0.000 1.036 61 V CA -0.620 61.676 62.300 -0.006 0.000 0.889 61 V CB 0.497 32.317 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 9.061 123.610 114.554 -0.008 0.000 2.899 62 T HA 0.164 4.508 4.350 -0.010 0.000 0.284 62 T C -0.904 173.790 174.700 -0.011 0.000 1.004 62 T CA -0.770 61.325 62.100 -0.009 0.000 1.043 62 T CB 1.163 70.026 68.868 -0.008 0.000 1.013 62 T HN 0.412 8.540 8.240 -0.007 0.108 0.518 63 V N 1.301 121.207 119.914 -0.013 0.000 2.686 63 V HA 0.242 4.474 4.120 -0.014 -0.120 0.306 63 V C -1.441 174.644 176.094 -0.015 0.000 1.065 63 V CA -1.205 61.086 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 8.224 8.190 -0.013 0.000 0.424 64 Q N 5.031 124.823 119.800 -0.014 0.000 2.280 64 Q HA 0.399 4.730 4.340 -0.015 0.000 0.259 64 Q C -2.313 173.679 176.000 -0.012 0.000 0.964 64 Q CA -1.657 54.138 55.803 -0.013 0.000 0.844 64 Q CB 2.689 31.421 28.738 -0.010 0.000 1.334 64 Q HN 1.189 9.345 8.270 -0.013 0.107 0.423 65 L N -1.435 119.779 121.223 -0.014 0.000 2.343 65 L HA 0.686 5.164 4.340 -0.009 -0.144 0.275 65 L C -0.650 176.215 176.870 -0.008 0.000 1.056 65 L CA -1.256 53.577 54.840 -0.012 0.000 0.804 65 L CB 1.971 44.019 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 0.699 120.896 120.200 -0.005 0.000 2.450 66 E HA 0.403 4.751 4.350 -0.004 0.000 0.272 66 E C -2.200 174.400 176.600 0.000 0.000 0.967 66 E CA -2.187 54.211 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 -1.574 118.227 119.800 0.001 0.000 2.462 67 Q HA 0.317 4.775 4.340 0.006 -0.114 0.285 67 Q C -0.981 175.021 176.000 0.003 0.000 1.035 67 Q CA -0.997 54.808 55.803 0.003 0.000 0.799 67 Q CB 4.462 33.201 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 0.510 120.913 120.400 0.005 0.000 2.306 68 K HA 0.266 4.587 4.320 0.003 0.000 0.236 68 K C -0.747 175.856 176.600 0.004 0.000 1.013 68 K CA -1.204 55.085 56.287 0.004 0.000 0.857 68 K CB 1.588 34.091 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 1.453 121.855 120.400 0.003 0.000 2.934 69 D HA -0.075 4.567 4.640 0.003 0.000 0.237 69 D C -0.380 175.922 176.300 0.004 0.000 1.158 69 D CA 0.613 54.615 54.000 0.003 0.000 0.971 69 D CB -1.321 39.481 40.800 0.003 0.000 1.123 69 D HN 0.425 8.797 8.370 0.003 0.000 0.467 70 G N 0.489 109.292 108.800 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 -1.008 173.896 174.900 0.007 0.000 0.741 70 G CA 0.065 45.168 45.100 0.006 0.000 0.692 70 G HN -0.363 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 0.001 8.376 8.370 0.007 0.000 0.430 72 I N -4.256 116.322 120.570 0.012 0.000 2.892 72 I HA 0.266 4.447 4.170 0.018 0.000 0.306 72 I C -1.098 175.028 176.117 0.015 0.000 1.078 72 I CA -1.329 59.980 61.300 0.015 0.000 1.032 72 I CB 3.735 41.742 38.000 0.011 0.000 1.229 72 I HN -0.790 7.426 8.210 0.010 0.000 0.435 73 S N 2.381 118.092 115.700 0.018 0.000 2.715 73 S HA 0.604 5.196 4.470 0.011 -0.116 0.307 73 S C -1.372 173.236 174.600 0.014 0.000 1.119 73 S CA -1.004 57.206 58.200 0.016 0.000 0.937 73 S CB 3.397 66.611 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 1.201 121.777 120.570 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 -0.002 61.303 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 0.737 8.887 8.210 0.007 0.064 0.504 75 L N 8.160 129.387 121.223 0.006 0.000 2.363 75 L HA 0.014 4.455 4.340 -0.005 -0.103 0.286 75 L C -0.931 175.939 176.870 -0.001 0.000 1.106 75 L CA 0.094 54.934 54.840 0.000 0.000 0.859 75 L CB 0.111 42.172 42.059 0.003 0.000 1.223 75 L HN 0.166 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 4.738 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 2.298 31.995 29.700 -0.005 0.000 1.119 76 E HN 0.755 9.018 8.360 -0.006 0.093 0.393 77 L N -2.040 119.178 121.223 -0.008 0.000 2.438 77 L HA 0.585 5.023 4.340 -0.010 -0.103 0.270 77 L C -1.404 175.461 176.870 -0.009 0.000 0.972 77 L CA -1.668 53.166 54.840 -0.009 0.000 0.831 77 L CB 2.412 44.465 42.059 -0.010 0.000 1.273 77 L HN 0.096 8.322 8.230 -0.007 0.000 0.405 78 N N 3.299 121.994 118.700 -0.009 0.000 2.518 78 N HA 0.146 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 -0.282 52.763 53.050 -0.008 0.000 0.983 78 N CB 1.399 39.882 38.487 -0.007 0.000 1.139 78 N HN 0.087 8.341 8.380 -0.009 0.120 0.465 79 V N 3.050 122.960 119.914 -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 -0.722 61.574 62.300 -0.007 0.000 0.807 79 V CB 0.113 31.930 31.823 -0.010 0.000 1.044 79 V HN 0.293 8.478 8.190 -0.008 0.000 0.443 80 T N 8.542 123.094 114.554 -0.003 0.000 2.775 80 T HA -0.058 4.290 4.350 -0.002 0.000 0.287 80 T C -0.836 173.864 174.700 -0.000 0.000 0.909 80 T CA 0.763 62.861 62.100 -0.002 0.000 1.081 80 T CB -0.461 68.406 68.868 -0.002 0.000 0.891 80 T HN -0.027 8.211 8.240 -0.004 0.000 0.544 81 L N 7.677 128.901 121.223 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 -2.150 52.692 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 0.251 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 -1.166 119.037 120.200 0.005 0.000 2.718 83 E HA -0.201 4.152 4.350 0.005 0.000 0.263 83 E C -0.997 175.607 176.600 0.007 0.000 1.434 83 E CA 0.479 56.883 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 -0.754 122.070 122.820 0.007 0.000 2.580 84 A HA 0.161 4.486 4.320 0.008 0.000 0.301 84 A C -1.441 176.147 177.584 0.008 0.000 1.054 84 A CA -0.061 51.982 52.037 0.009 0.000 0.751 84 A CB 1.889 20.896 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 1.323 121.527 120.200 0.007 0.000 1.637 85 E HA -0.069 4.284 4.350 0.006 0.000 0.219 85 E C -0.144 176.459 176.600 0.005 0.000 1.053 85 E CA 0.661 57.065 56.400 0.006 0.000 1.275 85 E CB 0.156 29.858 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 0.066 121.292 121.223 0.005 0.000 2.305 87 L HA 0.062 4.404 4.340 0.003 0.000 0.281 87 L C -0.705 176.168 176.870 0.005 0.000 1.085 87 L CA -0.182 54.660 54.840 0.005 0.000 0.813 87 L CB 0.032 42.096 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