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 1lv9_1_A DATA FIRST_RESID 7 DATA SEQUENCE VRcTcISISN QPVNPRSLEK XEIIPASQFc PRVEIIATMK KKGEKRcLNP DATA SEQUENCE ESKAIKNLLK AVSK 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 7 V HA 0.000 4.288 4.120 0.280 0.000 0.244 7 V C 0.000 176.159 176.094 0.108 0.000 1.182 7 V CA 0.000 62.395 62.300 0.158 0.000 1.235 7 V CB 0.000 31.884 31.823 0.102 0.000 1.184 8 R N 5.496 126.069 120.500 0.121 0.000 2.579 8 R HA 0.254 4.629 4.340 0.058 0.000 0.260 8 R C -1.359 174.978 176.300 0.061 0.000 1.103 8 R CA -0.928 55.205 56.100 0.054 0.000 0.942 8 R CB 2.729 33.025 30.300 -0.006 0.000 1.251 8 R HN 0.212 8.581 8.270 0.207 0.025 0.450 9 c N 1.455 120.091 118.600 0.059 0.000 2.517 9 c HA 0.300 4.935 4.570 0.109 0.000 0.357 9 c C 0.220 174.317 174.090 0.012 0.000 1.485 9 c CA -2.255 54.111 56.329 0.062 0.000 2.148 9 c CB 1.211 43.758 42.510 0.061 0.000 2.019 9 c HN 0.647 8.906 8.230 0.048 0.000 0.576 10 T N -2.955 111.609 114.554 0.016 0.000 3.444 10 T HA 0.168 4.507 4.350 -0.017 0.000 0.265 10 T C -0.666 174.037 174.700 0.004 0.000 1.537 10 T CA -0.256 61.842 62.100 -0.004 0.000 1.530 10 T CB -0.230 68.632 68.868 -0.011 0.000 0.958 10 T HN 0.294 8.557 8.240 0.038 0.000 0.684 11 c N 3.582 122.185 118.600 0.006 0.000 2.335 11 c HA 0.254 4.827 4.570 0.006 0.000 0.318 11 c C 0.626 174.717 174.090 0.002 0.000 1.150 11 c CA -1.135 55.197 56.329 0.006 0.000 1.466 11 c CB -0.185 42.332 42.510 0.011 0.000 2.024 11 c HN 0.191 8.424 8.230 0.005 0.000 0.429 12 I N 3.729 124.298 120.570 -0.001 0.000 2.053 12 I HA -0.324 3.843 4.170 -0.004 0.000 0.236 12 I C -0.209 175.907 176.117 -0.000 0.000 1.038 12 I CA 2.204 63.503 61.300 -0.002 0.000 1.304 12 I CB 0.445 38.443 38.000 -0.003 0.000 1.023 12 I HN 0.290 8.500 8.210 -0.001 0.000 0.395 13 S N -0.984 114.716 115.700 0.001 0.000 2.474 13 S HA 0.189 4.660 4.470 0.001 0.000 0.321 13 S C -1.532 173.070 174.600 0.003 0.000 1.080 13 S CA -0.657 57.544 58.200 0.002 0.000 1.106 13 S CB 0.647 63.847 63.200 0.001 0.000 0.984 13 S HN -0.452 7.858 8.310 0.001 0.000 0.464 14 I N -0.106 120.467 120.570 0.004 0.000 2.834 14 I HA 0.474 4.912 4.170 0.006 -0.264 0.305 14 I C 0.115 176.234 176.117 0.004 0.000 1.008 14 I CA -1.278 60.025 61.300 0.005 0.000 1.273 14 I CB 1.600 39.603 38.000 0.006 0.000 1.432 14 I HN 0.046 8.258 8.210 0.003 0.000 0.557 15 S N 2.630 118.333 115.700 0.005 0.000 2.426 15 S HA 0.124 4.596 4.470 0.004 0.000 0.236 15 S C -0.620 173.982 174.600 0.004 0.000 1.368 15 S CA -1.315 56.887 58.200 0.004 0.000 1.154 15 S CB -0.993 62.210 63.200 0.004 0.000 1.037 15 S HN 0.329 8.642 8.310 0.006 0.000 0.481 16 N N 3.976 122.678 118.700 0.004 0.000 2.291 16 N HA 0.113 4.855 4.740 0.004 0.000 0.244 16 N C -0.845 174.667 175.510 0.003 0.000 1.216 16 N CA -0.763 52.289 53.050 0.004 0.000 0.879 16 N CB 0.569 39.058 38.487 0.004 0.000 1.167 16 N HN 0.077 8.459 8.380 0.004 0.000 0.515 17 Q N -0.480 119.322 119.800 0.003 0.000 2.427 17 Q HA 0.352 4.693 4.340 0.002 0.000 0.232 17 Q C -2.290 173.712 176.000 0.002 0.000 1.018 17 Q CA -2.354 53.451 55.803 0.002 0.000 0.965 17 Q CB 0.854 29.593 28.738 0.002 0.000 1.232 17 Q HN -0.681 7.522 8.270 0.003 0.069 0.510 18 P HA -0.217 4.204 4.420 0.002 0.000 0.219 18 P C -0.011 177.290 177.300 0.002 0.000 1.149 18 P CA 1.703 64.804 63.100 0.002 0.000 0.835 18 P CB 0.149 31.850 31.700 0.001 0.000 0.778 19 V N -8.176 111.739 119.914 0.002 0.000 2.248 19 V HA -0.098 4.023 4.120 0.002 0.000 0.309 19 V C -1.359 174.737 176.094 0.002 0.000 1.722 19 V CA -1.223 61.078 62.300 0.002 0.000 1.693 19 V CB -1.852 29.972 31.823 0.002 0.000 1.470 19 V HN -0.349 7.796 8.190 0.002 0.047 0.518 20 N N 4.301 123.003 118.700 0.002 0.000 2.354 20 N HA 0.088 4.829 4.740 0.003 0.000 0.246 20 N C -0.169 175.342 175.510 0.002 0.000 1.285 20 N CA -0.705 52.346 53.050 0.002 0.000 0.925 20 N CB -0.249 38.240 38.487 0.002 0.000 1.174 20 N HN -0.549 7.746 8.380 0.002 0.086 0.478 21 P HA -0.247 4.284 4.420 0.003 -0.109 0.220 21 P C 0.327 177.628 177.300 0.002 0.000 1.142 21 P CA 1.652 64.754 63.100 0.003 0.000 0.801 21 P CB -0.090 31.611 31.700 0.003 0.000 0.764 22 R N -4.135 116.366 120.500 0.002 0.000 2.174 22 R HA -0.233 4.108 4.340 0.002 0.000 0.253 22 R C 0.283 176.584 176.300 0.002 0.000 1.165 22 R CA 2.039 58.140 56.100 0.002 0.000 0.984 22 R CB -0.135 30.166 30.300 0.002 0.000 0.873 22 R HN 0.088 8.289 8.270 0.002 0.071 0.456 23 S N -0.709 114.992 115.700 0.002 0.000 2.835 23 S HA 0.166 4.877 4.470 0.002 -0.239 0.286 23 S C -0.609 173.992 174.600 0.002 0.000 1.194 23 S CA -0.484 57.717 58.200 0.002 0.000 1.031 23 S CB 0.224 63.425 63.200 0.002 0.000 1.216 23 S HN -0.164 8.122 8.310 0.002 0.025 0.502 24 L N 4.776 126.000 121.223 0.002 0.000 2.455 24 L HA 0.377 4.718 4.340 0.003 0.000 0.264 24 L C -2.326 174.545 176.870 0.002 0.000 0.968 24 L CA 0.204 55.045 54.840 0.002 0.000 0.827 24 L CB 3.826 45.886 42.059 0.002 0.000 1.317 24 L HN -0.329 7.902 8.230 0.002 0.000 0.407 25 E N 3.852 124.053 120.200 0.002 0.000 3.935 25 E HA 0.198 4.550 4.350 0.002 0.000 0.244 25 E C -0.767 175.834 176.600 0.002 0.000 1.295 25 E CA -0.360 56.041 56.400 0.002 0.000 1.728 25 E CB 3.215 32.916 29.700 0.002 0.000 1.750 25 E HN 0.724 9.085 8.360 0.003 0.000 0.721 29 I N 1.118 121.692 120.570 0.006 0.000 2.472 29 I HA 0.945 5.324 4.170 0.009 -0.203 0.290 29 I C -0.863 175.258 176.117 0.007 0.000 1.016 29 I CA -1.241 60.063 61.300 0.007 0.000 1.348 29 I CB 1.204 39.208 38.000 0.005 0.000 1.417 29 I HN 0.040 8.253 8.210 0.005 0.000 0.521 30 I N 1.331 121.906 120.570 0.010 0.000 3.002 30 I HA 0.543 4.717 4.170 0.007 0.000 0.310 30 I C -2.032 174.089 176.117 0.007 0.000 1.087 30 I CA -3.614 57.692 61.300 0.010 0.000 1.017 30 I CB 3.113 41.123 38.000 0.017 0.000 1.226 30 I HN 1.089 9.201 8.210 0.011 0.105 0.443 31 P HA 0.207 4.624 4.420 -0.005 0.000 0.251 31 P C -1.836 175.457 177.300 -0.010 0.000 1.718 31 P CA -1.016 62.080 63.100 -0.007 0.000 1.119 31 P CB -1.590 30.101 31.700 -0.014 0.000 1.762 32 A N 4.557 127.377 122.820 0.001 0.000 2.362 32 A HA 0.140 4.463 4.320 0.005 0.000 0.276 32 A C -1.146 176.429 177.584 -0.014 0.000 1.153 32 A CA -0.003 52.037 52.037 0.006 0.000 0.813 32 A CB 0.830 19.850 19.000 0.033 0.000 1.081 32 A HN -0.194 7.959 8.150 0.005 0.000 0.507 33 S N 3.001 118.673 115.700 -0.047 0.000 4.476 33 S HA -0.034 4.419 4.470 -0.029 0.000 0.193 33 S C 0.461 174.996 174.600 -0.108 0.000 1.131 33 S CA 1.223 59.387 58.200 -0.060 0.000 1.198 33 S CB 1.297 64.458 63.200 -0.065 0.000 1.566 33 S HN 0.451 8.718 8.310 -0.071 0.000 0.507 34 Q N 0.736 120.392 119.800 -0.239 0.000 2.133 34 Q HA -0.255 3.927 4.340 -0.264 0.000 0.208 34 Q C 0.991 176.774 176.000 -0.361 0.000 0.991 34 Q CA 2.548 58.102 55.803 -0.414 0.000 0.867 34 Q CB -0.077 28.205 28.738 -0.759 0.000 0.911 34 Q HN 0.378 8.505 8.270 -0.238 0.000 0.417 35 F N -3.460 116.490 119.950 -0.000 0.000 2.479 35 F HA 0.120 4.647 4.527 -0.000 0.000 0.280 35 F C -0.362 175.438 175.800 -0.000 0.000 0.982 35 F CA -0.409 57.591 58.000 -0.000 0.000 1.276 35 F CB 0.534 39.534 39.000 -0.000 0.000 1.137 35 F HN -0.347 7.790 8.300 -0.258 0.008 0.660 36 c N 0.216 118.928 118.600 0.187 0.000 2.293 36 c HA 0.342 4.967 4.570 0.092 0.000 0.323 36 c C -1.919 172.201 174.090 0.050 0.000 1.240 36 c CA -3.103 53.287 56.329 0.101 0.000 1.497 36 c CB 0.328 42.895 42.510 0.094 0.000 2.171 36 c HN -0.299 8.048 8.230 0.195 0.000 0.465 37 P HA 0.014 4.548 4.420 0.002 -0.113 0.235 37 P C -1.621 175.687 177.300 0.013 0.000 1.765 37 P CA 0.024 63.132 63.100 0.013 0.000 1.034 37 P CB -1.282 30.425 31.700 0.011 0.000 1.984 38 R N -3.659 116.850 120.500 0.015 0.000 3.217 38 R HA 0.193 4.539 4.340 0.009 0.000 0.261 38 R C -2.485 173.822 176.300 0.012 0.000 1.028 38 R CA -2.516 53.592 56.100 0.013 0.000 0.895 38 R CB 1.069 31.378 30.300 0.016 0.000 1.487 38 R HN 0.011 8.145 8.270 0.017 0.146 0.419 39 V N 0.242 120.163 119.914 0.012 0.000 2.383 39 V HA 0.209 4.455 4.120 0.009 -0.121 0.275 39 V C -0.288 175.816 176.094 0.016 0.000 1.036 39 V CA -0.944 61.363 62.300 0.011 0.000 0.889 39 V CB 0.119 31.947 31.823 0.008 0.000 0.985 39 V HN 0.218 8.415 8.190 0.012 0.000 0.459 40 E N 7.382 127.594 120.200 0.019 0.000 2.229 40 E HA 0.238 4.604 4.350 0.026 0.000 0.283 40 E C -1.563 175.048 176.600 0.018 0.000 1.030 40 E CA -0.159 56.255 56.400 0.024 0.000 0.836 40 E CB 1.587 31.306 29.700 0.032 0.000 1.068 40 E HN 0.123 8.397 8.360 0.016 0.096 0.401 41 I N 4.485 125.064 120.570 0.016 0.000 2.722 41 I HA 0.644 5.108 4.170 0.012 -0.287 0.292 41 I C -2.376 173.748 176.117 0.011 0.000 1.267 41 I CA -1.144 60.163 61.300 0.012 0.000 1.036 41 I CB 4.719 42.725 38.000 0.010 0.000 1.281 41 I HN -0.296 7.924 8.210 0.018 0.000 0.423 42 I N 7.794 128.370 120.570 0.010 0.000 2.316 42 I HA 0.241 4.415 4.170 0.008 0.000 0.286 42 I C -1.433 174.688 176.117 0.006 0.000 1.107 42 I CA -0.922 60.383 61.300 0.008 0.000 1.219 42 I CB -0.650 37.354 38.000 0.008 0.000 1.455 42 I HN -0.256 7.960 8.210 0.009 0.000 0.498 43 A N 8.437 131.261 122.820 0.006 0.000 2.309 43 A HA 0.446 4.878 4.320 0.005 -0.109 0.290 43 A C -1.383 176.203 177.584 0.004 0.000 1.206 43 A CA -1.402 50.638 52.037 0.005 0.000 0.850 43 A CB 1.471 20.474 19.000 0.005 0.000 1.118 43 A HN 0.796 8.950 8.150 0.006 0.000 0.523 44 T N 8.677 123.233 114.554 0.004 0.000 2.758 44 T HA 0.699 5.248 4.350 0.003 -0.197 0.285 44 T C -0.990 173.712 174.700 0.003 0.000 0.981 44 T CA -0.153 61.948 62.100 0.003 0.000 0.965 44 T CB 1.409 70.279 68.868 0.003 0.000 0.927 44 T HN 0.097 8.230 8.240 0.004 0.109 0.448 45 M N 5.472 125.074 119.600 0.002 0.000 2.146 45 M HA 0.167 4.693 4.480 0.002 -0.045 0.357 45 M C -0.410 175.891 176.300 0.002 0.000 1.261 45 M CA -2.936 52.365 55.300 0.002 0.000 1.106 45 M CB -0.235 32.366 32.600 0.002 0.000 1.612 45 M HN 1.035 9.209 8.290 0.002 0.118 0.470 46 K N 5.278 125.679 120.400 0.002 0.000 2.219 46 K HA -0.108 4.335 4.320 0.002 -0.122 0.280 46 K C -0.498 176.103 176.600 0.001 0.000 1.104 46 K CA 0.572 56.860 56.287 0.002 0.000 0.925 46 K CB -0.417 32.084 32.500 0.002 0.000 1.261 46 K HN 0.613 8.816 8.250 0.002 0.049 0.445 47 K N 3.584 123.985 120.400 0.001 0.000 1.796 47 K HA 0.079 4.400 4.320 0.001 0.000 0.105 47 K C -0.645 175.955 176.600 0.001 0.000 2.302 47 K CA 1.525 57.813 56.287 0.001 0.000 1.130 47 K CB 0.751 33.252 32.500 0.001 0.000 2.552 47 K HN 0.253 8.504 8.250 0.001 0.000 0.410 48 K N -0.224 120.176 120.400 0.001 0.000 2.887 48 K HA 0.121 4.442 4.320 0.001 0.000 0.165 48 K C -0.605 175.996 176.600 0.001 0.000 1.121 48 K CA -0.262 56.026 56.287 0.001 0.000 1.128 48 K CB 0.606 33.106 32.500 0.001 0.000 0.763 48 K HN -0.492 7.759 8.250 0.001 0.000 0.422 49 G N 0.041 108.842 108.800 0.001 0.000 2.372 49 G HA2 -0.400 3.618 3.960 0.001 0.000 0.290 49 G HA3 -0.400 3.560 3.960 0.001 0.000 0.290 49 G C -0.509 174.391 174.900 0.001 0.000 0.965 49 G CA 1.103 46.204 45.100 0.001 0.000 1.263 49 G HN -0.125 8.165 8.290 0.001 0.000 0.498 50 E N -0.288 119.913 120.200 0.002 0.000 2.244 50 E HA 0.236 4.587 4.350 0.001 0.000 0.266 50 E C -1.742 174.859 176.600 0.002 0.000 0.914 50 E CA -1.224 55.177 56.400 0.002 0.000 0.794 50 E CB 3.974 33.675 29.700 0.002 0.000 1.210 50 E HN -0.683 7.678 8.360 0.002 0.000 0.414 51 K N 2.671 123.072 120.400 0.002 0.000 2.376 51 K HA 0.485 4.949 4.320 0.003 -0.143 0.257 51 K C -0.842 175.759 176.600 0.003 0.000 0.939 51 K CA -0.715 55.574 56.287 0.002 0.000 0.809 51 K CB 1.912 34.414 32.500 0.002 0.000 1.121 51 K HN 0.350 8.601 8.250 0.002 0.000 0.425 52 R N 5.446 125.948 120.500 0.003 0.000 2.734 52 R HA 0.532 4.874 4.340 0.003 0.000 0.271 52 R C -2.777 173.526 176.300 0.005 0.000 1.021 52 R CA -0.871 55.231 56.100 0.004 0.000 0.893 52 R CB 4.836 35.138 30.300 0.003 0.000 1.244 52 R HN 1.043 9.193 8.270 0.003 0.122 0.464 53 c N 4.072 122.675 118.600 0.005 0.000 2.258 53 c HA 0.812 5.606 4.570 0.008 -0.219 0.321 53 c C -1.025 173.070 174.090 0.008 0.000 1.168 53 c CA -1.887 54.446 56.329 0.007 0.000 1.531 53 c CB -0.875 41.639 42.510 0.007 0.000 2.095 53 c HN 0.088 8.321 8.230 0.004 0.000 0.449 54 L N 7.781 129.009 121.223 0.009 0.000 2.387 54 L HA 0.363 4.708 4.340 0.008 0.000 0.266 54 L C -1.785 175.092 176.870 0.011 0.000 1.059 54 L CA -0.688 54.157 54.840 0.009 0.000 0.801 54 L CB 1.392 43.455 42.059 0.007 0.000 1.223 54 L HN -0.414 7.821 8.230 0.008 0.000 0.456 55 N N -1.314 117.393 118.700 0.012 0.000 2.716 55 N HA 0.537 5.569 4.740 0.015 -0.283 0.245 55 N C -2.639 172.878 175.510 0.012 0.000 1.495 55 N CA -2.731 50.327 53.050 0.014 0.000 0.759 55 N CB 1.607 40.105 38.487 0.018 0.000 1.261 55 N HN 0.122 8.508 8.380 0.010 0.000 0.515 56 P HA -0.205 4.219 4.420 0.007 0.000 0.207 56 P C -1.313 175.991 177.300 0.008 0.000 0.945 56 P CA 0.687 63.792 63.100 0.008 0.000 1.033 56 P CB -0.540 31.164 31.700 0.007 0.000 1.023 57 E N -0.411 119.794 120.200 0.007 0.000 4.170 57 E HA 0.135 4.489 4.350 0.007 0.000 0.215 57 E C -2.004 174.599 176.600 0.006 0.000 1.119 57 E CA -0.687 55.717 56.400 0.007 0.000 1.396 57 E CB 0.109 29.814 29.700 0.008 0.000 1.182 57 E HN 0.217 8.581 8.360 0.007 0.000 0.438 58 S N 0.016 115.719 115.700 0.005 0.000 2.815 58 S HA 0.115 4.587 4.470 0.004 0.000 0.296 58 S C -0.645 173.957 174.600 0.003 0.000 1.224 58 S CA -0.539 57.663 58.200 0.004 0.000 0.938 58 S CB 1.565 64.767 63.200 0.004 0.000 1.285 58 S HN -0.570 7.743 8.310 0.005 0.000 0.549 59 K N 2.620 123.021 120.400 0.003 0.000 2.079 59 K HA 0.065 4.386 4.320 0.002 0.000 0.214 59 K C 1.565 178.167 176.600 0.002 0.000 1.024 59 K CA 2.040 58.328 56.287 0.002 0.000 0.948 59 K CB 0.119 32.620 32.500 0.002 0.000 0.830 59 K HN 0.466 8.717 8.250 0.003 0.000 0.452 60 A N 1.228 124.050 122.820 0.002 0.000 2.032 60 A HA -0.198 4.245 4.320 0.002 -0.121 0.221 60 A C 2.652 180.237 177.584 0.003 0.000 1.165 60 A CA 2.696 54.734 52.037 0.002 0.000 0.645 60 A CB -1.032 17.969 19.000 0.002 0.000 0.807 60 A HN 0.478 8.629 8.150 0.002 0.000 0.453 61 I N -1.532 119.040 120.570 0.003 0.000 2.248 61 I HA -0.457 3.715 4.170 0.004 0.000 0.248 61 I C 1.915 178.034 176.117 0.003 0.000 1.107 61 I CA 1.987 63.289 61.300 0.004 0.000 1.373 61 I CB -1.224 36.778 38.000 0.004 0.000 1.055 61 I HN -0.042 8.126 8.210 0.003 0.043 0.418 62 K N 0.128 120.530 120.400 0.003 0.000 2.152 62 K HA -0.349 3.973 4.320 0.003 0.000 0.206 62 K C 1.982 178.583 176.600 0.002 0.000 1.048 62 K CA 3.051 59.339 56.287 0.003 0.000 0.933 62 K CB -0.602 31.899 32.500 0.002 0.000 0.721 62 K HN 0.463 8.571 8.250 0.003 0.144 0.447 63 N N -0.717 117.984 118.700 0.002 0.000 2.309 63 N HA -0.248 4.493 4.740 0.002 0.000 0.182 63 N C 1.959 177.470 175.510 0.002 0.000 1.018 63 N CA 2.024 55.075 53.050 0.002 0.000 0.876 63 N CB -0.506 37.982 38.487 0.002 0.000 0.972 63 N HN 0.165 8.373 8.380 0.002 0.174 0.434 64 L N 1.153 122.377 121.223 0.003 0.000 1.951 64 L HA -0.319 4.023 4.340 0.003 0.000 0.222 64 L C 1.442 178.314 176.870 0.003 0.000 1.078 64 L CA 3.616 58.458 54.840 0.003 0.000 0.778 64 L CB -0.017 42.045 42.059 0.004 0.000 0.893 64 L HN -0.012 8.038 8.230 0.003 0.182 0.436 65 L N -4.166 117.059 121.223 0.003 0.000 2.313 65 L HA -0.227 4.115 4.340 0.003 0.000 0.214 65 L C 1.997 178.868 176.870 0.002 0.000 1.119 65 L CA 2.301 57.143 54.840 0.003 0.000 0.809 65 L CB -0.455 41.605 42.059 0.003 0.000 0.933 65 L HN -0.594 7.638 8.230 0.003 0.000 0.449 66 K N 0.054 120.455 120.400 0.002 0.000 2.044 66 K HA -0.245 4.075 4.320 0.001 0.000 0.204 66 K C 1.949 178.549 176.600 0.001 0.000 1.049 66 K CA 3.128 59.416 56.287 0.001 0.000 0.945 66 K CB 0.163 32.664 32.500 0.001 0.000 0.724 66 K HN -0.280 7.854 8.250 0.002 0.117 0.440 67 A N -1.149 121.672 122.820 0.001 0.000 2.119 67 A HA -0.077 4.244 4.320 0.001 0.000 0.216 67 A C 1.402 178.987 177.584 0.002 0.000 1.152 67 A CA 2.333 54.370 52.037 0.001 0.000 0.708 67 A CB -0.230 18.771 19.000 0.002 0.000 0.805 67 A HN 0.529 8.540 8.150 0.002 0.139 0.460 68 V N -2.212 117.703 119.914 0.002 0.000 2.725 68 V HA -0.172 3.949 4.120 0.002 0.000 0.247 68 V C 1.165 177.260 176.094 0.002 0.000 1.058 68 V CA 1.314 63.615 62.300 0.002 0.000 1.080 68 V CB 0.320 32.144 31.823 0.003 0.000 0.713 68 V HN -0.378 7.776 8.190 0.002 0.037 0.465 69 S N -1.270 114.430 115.700 0.001 0.000 2.384 69 S HA -0.149 4.322 4.470 0.001 0.000 0.217 69 S C -0.119 174.481 174.600 0.001 0.000 1.041 69 S CA 0.421 58.622 58.200 0.001 0.000 0.948 69 S CB 0.604 63.805 63.200 0.001 0.000 0.872 69 S HN -0.639 7.672 8.310 0.001 0.000 0.512 70 K N 0.000 120.400 120.400 0.001 0.000 2.780 70 K HA 0.000 4.320 4.320 0.000 0.000 0.191 70 K CA 0.000 56.287 56.287 0.000 0.000 0.838 70 K CB 0.000 32.500 32.500 0.001 0.000 1.064 70 K HN 0.000 8.250 8.250 0.001 0.000 0.543