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 2ks0_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDNRQFLSLT GVSKVQSFDP KEILLETIQG VLSIKGEKLG XXXXXLKAGQ DATA SEQUENCE VEVEGLIDAL VYPLEHHHHH H 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 1 M HA 0.000 4.480 4.480 0.000 0.000 0.000 1 M C 0.000 176.298 176.300 -0.003 0.000 0.000 1 M CA 0.000 55.301 55.300 0.002 0.000 0.000 1 M CB 0.000 32.605 32.600 0.008 0.000 0.000 2 D N 0.741 121.136 120.400 -0.007 0.000 5.377 2 D HA -0.222 4.408 4.640 -0.016 0.000 0.315 2 D C -1.635 174.649 176.300 -0.028 0.000 2.498 2 D CA 2.112 56.102 54.000 -0.017 0.000 1.245 2 D CB 0.113 40.902 40.800 -0.018 0.000 1.150 2 D HN 0.748 9.115 8.370 -0.005 0.000 1.307 3 N N -3.427 115.247 118.700 -0.043 0.000 2.211 3 N HA -0.072 4.643 4.740 -0.043 0.000 0.216 3 N C -0.424 175.035 175.510 -0.085 0.000 1.240 3 N CA 0.340 53.359 53.050 -0.052 0.000 0.895 3 N CB 0.999 39.460 38.487 -0.044 0.000 1.102 3 N HN -0.088 8.265 8.380 -0.046 0.000 0.498 4 R N 0.734 121.168 120.500 -0.111 0.000 2.590 4 R HA -0.092 4.138 4.340 -0.183 0.000 0.274 4 R C -0.580 175.553 176.300 -0.278 0.000 1.061 4 R CA 0.459 56.441 56.100 -0.197 0.000 1.081 4 R CB -0.112 30.060 30.300 -0.214 0.000 0.984 4 R HN 0.133 8.754 8.270 -0.088 -0.404 0.448 5 Q N 0.865 120.443 119.800 -0.370 0.000 2.462 5 Q HA 0.291 4.412 4.340 -0.366 0.000 0.285 5 Q C -1.551 174.137 176.000 -0.519 0.000 1.035 5 Q CA -1.164 54.418 55.803 -0.367 0.000 0.799 5 Q CB 4.649 33.309 28.738 -0.129 0.000 1.452 5 Q HN -0.057 8.009 8.270 -0.341 0.000 0.404 6 F N 0.263 120.220 119.950 0.012 0.000 2.421 6 F HA 0.500 5.039 4.527 0.021 0.000 0.337 6 F C -0.132 175.678 175.800 0.018 0.000 1.105 6 F CA -0.771 57.239 58.000 0.017 0.000 1.049 6 F CB 1.541 40.550 39.000 0.015 0.000 1.139 6 F HN 0.162 8.501 8.300 0.065 0.000 0.479 7 L N 5.177 126.509 121.223 0.181 0.000 2.438 7 L HA 0.493 4.898 4.340 0.108 0.000 0.270 7 L C -2.295 174.641 176.870 0.111 0.000 0.972 7 L CA -0.105 54.804 54.840 0.114 0.000 0.831 7 L CB 3.151 45.252 42.059 0.069 0.000 1.273 7 L HN 0.642 8.986 8.230 0.190 0.000 0.405 8 S N 5.053 120.805 115.700 0.087 0.000 2.542 8 S HA 0.847 5.494 4.470 0.076 -0.130 0.293 8 S C -1.706 172.924 174.600 0.050 0.000 1.089 8 S CA -0.880 57.361 58.200 0.069 0.000 0.961 8 S CB 2.496 65.730 63.200 0.056 0.000 1.062 8 S HN 0.095 8.452 8.310 0.079 0.000 0.483 9 L N 3.441 124.690 121.223 0.043 0.000 2.466 9 L HA 0.416 4.773 4.340 0.030 0.000 0.258 9 L C -2.285 174.599 176.870 0.024 0.000 0.973 9 L CA 0.032 54.893 54.840 0.034 0.000 0.826 9 L CB 4.067 46.151 42.059 0.042 0.000 1.372 9 L HN 0.565 8.822 8.230 0.044 0.000 0.409 10 T N -1.229 113.336 114.554 0.019 0.000 2.864 10 T HA 0.331 4.686 4.350 0.008 0.000 0.289 10 T C 0.418 175.126 174.700 0.013 0.000 1.082 10 T CA -1.699 60.408 62.100 0.012 0.000 1.009 10 T CB 2.165 71.037 68.868 0.007 0.000 1.234 10 T HN -0.033 8.219 8.240 0.020 0.000 0.526 11 G N 1.728 110.534 108.800 0.009 0.000 2.147 11 G HA2 -0.331 3.634 3.960 0.008 0.000 0.244 11 G HA3 -0.331 3.637 3.960 0.013 0.000 0.244 11 G C -0.984 173.925 174.900 0.016 0.000 1.005 11 G CA 0.458 45.565 45.100 0.011 0.000 0.713 11 G HN 0.407 8.700 8.290 0.005 0.000 0.515 12 V N -2.212 117.710 119.914 0.015 0.000 2.614 12 V HA -0.169 3.968 4.120 0.028 0.000 0.291 12 V C 0.040 176.142 176.094 0.013 0.000 1.049 12 V CA -0.329 61.983 62.300 0.020 0.000 1.038 12 V CB 0.377 32.211 31.823 0.019 0.000 0.980 12 V HN -0.341 7.825 8.190 0.010 0.031 0.481 13 S N 7.897 123.607 115.700 0.017 0.000 2.371 13 S HA -0.112 4.362 4.470 0.008 0.000 0.224 13 S C -0.369 174.235 174.600 0.007 0.000 1.029 13 S CA 2.141 60.347 58.200 0.011 0.000 0.978 13 S CB 0.544 63.751 63.200 0.011 0.000 0.833 13 S HN 0.346 8.670 8.310 0.023 0.000 0.466 14 K N -4.106 116.300 120.400 0.011 0.000 2.610 14 K HA 0.224 4.545 4.320 0.001 0.000 0.278 14 K C -2.452 174.158 176.600 0.015 0.000 0.964 14 K CA -0.816 55.475 56.287 0.008 0.000 0.859 14 K CB 1.183 33.687 32.500 0.006 0.000 1.434 14 K HN -0.641 7.619 8.250 0.017 0.000 0.410 15 V N 3.202 123.123 119.914 0.012 0.000 2.498 15 V HA -0.112 4.035 4.120 0.044 0.000 0.279 15 V C -0.181 175.938 176.094 0.041 0.000 1.048 15 V CA 0.925 63.243 62.300 0.031 0.000 0.967 15 V CB 0.551 32.382 31.823 0.013 0.000 0.988 15 V HN 0.385 8.576 8.190 0.002 0.000 0.473 16 Q N 9.697 129.529 119.800 0.054 0.000 2.304 16 Q HA 0.034 4.394 4.340 0.034 0.000 0.204 16 Q C -0.377 175.659 176.000 0.059 0.000 0.936 16 Q CA 0.757 56.587 55.803 0.045 0.000 0.878 16 Q CB 1.948 30.707 28.738 0.034 0.000 0.983 16 Q HN 0.332 8.641 8.270 0.066 0.000 0.516 17 S N -1.366 114.386 115.700 0.087 0.000 2.652 17 S HA 0.170 4.697 4.470 0.095 0.000 0.273 17 S C -2.413 172.283 174.600 0.159 0.000 1.172 17 S CA -0.117 58.140 58.200 0.095 0.000 1.009 17 S CB 1.409 64.637 63.200 0.048 0.000 1.094 17 S HN -0.601 7.768 8.310 0.099 0.000 0.471 18 F N 7.508 127.462 119.950 0.007 0.000 2.347 18 F HA 0.350 4.883 4.527 0.010 0.000 0.366 18 F C -2.009 173.795 175.800 0.007 0.000 1.107 18 F CA -0.692 57.314 58.000 0.009 0.000 1.058 18 F CB 0.923 39.929 39.000 0.010 0.000 1.236 18 F HN 0.332 8.777 8.300 0.241 0.000 0.456 19 D N 7.833 127.951 120.400 -0.470 0.000 2.601 19 D HA 0.366 4.824 4.640 -0.303 0.000 0.230 19 D C -1.188 174.826 176.300 -0.477 0.000 1.106 19 D CA -2.267 51.511 54.000 -0.369 0.000 0.873 19 D CB 2.706 43.406 40.800 -0.166 0.000 1.515 19 D HN 0.102 8.209 8.370 -0.439 0.000 0.468 20 P HA -0.009 4.374 4.420 -0.322 -0.156 0.223 20 P C -0.324 176.873 177.300 -0.172 0.000 1.151 20 P CA 1.545 64.492 63.100 -0.254 0.000 0.787 20 P CB 0.770 32.381 31.700 -0.148 0.000 0.788 21 K N -4.378 115.935 120.400 -0.145 0.000 2.387 21 K HA 0.308 4.710 4.320 -0.086 -0.134 0.203 21 K C -0.956 175.590 176.600 -0.091 0.000 1.030 21 K CA -0.608 55.621 56.287 -0.096 0.000 1.099 21 K CB 0.742 33.200 32.500 -0.070 0.000 0.863 21 K HN -0.038 8.077 8.250 -0.154 0.042 0.529 22 E N -1.124 119.002 120.200 -0.123 0.000 2.478 22 E HA 0.402 4.892 4.350 -0.065 -0.179 0.293 22 E C -2.811 173.721 176.600 -0.113 0.000 1.011 22 E CA -0.134 56.212 56.400 -0.089 0.000 0.834 22 E CB 3.522 33.186 29.700 -0.060 0.000 1.226 22 E HN -0.587 7.478 8.360 -0.178 0.189 0.419 23 I N 3.692 124.228 120.570 -0.057 0.000 2.534 23 I HA 0.441 4.759 4.170 -0.018 -0.159 0.288 23 I C -2.233 173.912 176.117 0.047 0.000 1.077 23 I CA -0.932 60.364 61.300 -0.006 0.000 1.051 23 I CB 3.866 41.880 38.000 0.023 0.000 1.234 23 I HN 0.064 8.254 8.210 -0.032 0.000 0.425 24 L N 6.395 127.662 121.223 0.072 0.000 2.345 24 L HA 0.591 5.149 4.340 0.059 -0.182 0.274 24 L C -1.639 175.281 176.870 0.084 0.000 0.999 24 L CA -0.974 53.904 54.840 0.065 0.000 0.849 24 L CB 2.197 44.280 42.059 0.041 0.000 1.220 24 L HN 0.711 8.997 8.230 0.092 0.000 0.422 25 L N 3.751 125.024 121.223 0.085 0.000 2.305 25 L HA 0.349 4.735 4.340 0.076 0.000 0.284 25 L C -1.620 175.288 176.870 0.063 0.000 1.013 25 L CA -1.203 53.685 54.840 0.079 0.000 0.819 25 L CB 2.263 44.374 42.059 0.087 0.000 1.227 25 L HN -0.006 8.275 8.230 0.085 0.000 0.417 26 E N 5.978 126.206 120.200 0.047 0.000 2.003 26 E HA 0.145 4.622 4.350 0.036 -0.105 0.279 26 E C -1.265 175.360 176.600 0.041 0.000 1.132 26 E CA -0.208 56.213 56.400 0.036 0.000 0.888 26 E CB 0.833 30.545 29.700 0.020 0.000 1.056 26 E HN -0.063 8.323 8.360 0.043 0.000 0.399 27 T N 4.978 119.567 114.554 0.060 0.000 2.807 27 T HA 0.321 4.697 4.350 0.044 0.000 0.277 27 T C -0.931 173.810 174.700 0.068 0.000 1.006 27 T CA -2.774 59.363 62.100 0.061 0.000 1.006 27 T CB 1.814 70.727 68.868 0.075 0.000 1.274 27 T HN -0.232 8.053 8.240 0.074 0.000 0.569 28 I N 0.759 121.366 120.570 0.062 0.000 3.259 28 I HA -0.497 3.695 4.170 0.037 0.000 0.312 28 I C 1.488 177.660 176.117 0.092 0.000 1.211 28 I CA 2.020 63.355 61.300 0.059 0.000 1.431 28 I CB -1.531 36.504 38.000 0.057 0.000 1.304 28 I HN 0.600 8.842 8.210 0.053 0.000 0.572 29 Q N 0.230 120.060 119.800 0.051 0.000 2.005 29 Q HA -0.414 3.865 4.340 -0.101 0.000 0.173 29 Q C -0.007 175.972 176.000 -0.034 0.000 2.929 29 Q CA 2.236 58.050 55.803 0.018 0.000 0.200 29 Q CB -1.203 27.691 28.738 0.261 0.000 0.211 29 Q HN 0.844 9.128 8.270 0.024 0.000 0.373 30 G N -3.552 105.271 108.800 0.038 0.000 2.704 30 G HA2 0.123 4.042 3.960 -0.068 0.000 0.118 30 G HA3 0.123 3.986 3.960 -0.162 0.000 0.118 30 G C -3.374 171.517 174.900 -0.015 0.000 1.197 30 G CA 0.264 45.328 45.100 -0.061 0.000 1.152 30 G HN 0.087 8.388 8.290 0.143 0.074 0.571 31 V N -0.012 119.852 119.914 -0.082 0.000 2.540 31 V HA 0.373 4.662 4.120 0.041 -0.145 0.302 31 V C -1.727 174.387 176.094 0.033 0.000 1.035 31 V CA -1.004 61.291 62.300 -0.008 0.000 0.873 31 V CB 3.172 34.978 31.823 -0.029 0.000 0.992 31 V HN -0.087 7.982 8.190 -0.201 0.000 0.428 32 L N 7.282 128.588 121.223 0.138 0.000 2.282 32 L HA 0.441 4.977 4.340 0.326 0.000 0.288 32 L C -1.839 175.101 176.870 0.116 0.000 1.033 32 L CA -1.082 53.885 54.840 0.212 0.000 0.807 32 L CB 2.097 44.284 42.059 0.213 0.000 1.209 32 L HN 0.191 8.493 8.230 0.119 0.000 0.423 33 S N 6.917 122.678 115.700 0.101 0.000 2.475 33 S HA 0.672 5.341 4.470 0.050 -0.169 0.298 33 S C -0.931 173.701 174.600 0.054 0.000 1.119 33 S CA -0.373 57.862 58.200 0.058 0.000 1.085 33 S CB 1.588 64.809 63.200 0.034 0.000 1.028 33 S HN -0.041 8.348 8.310 0.132 0.000 0.489 34 I N 4.908 125.499 120.570 0.035 0.000 2.465 34 I HA 0.288 4.473 4.170 0.026 0.000 0.291 34 I C -1.615 174.500 176.117 -0.002 0.000 1.014 34 I CA -0.685 60.628 61.300 0.021 0.000 1.093 34 I CB 2.932 40.947 38.000 0.026 0.000 1.267 34 I HN 0.387 8.615 8.210 0.030 0.000 0.431 35 K N 4.824 125.220 120.400 -0.007 0.000 2.316 35 K HA 0.480 4.782 4.320 -0.029 0.000 0.251 35 K C -0.957 175.628 176.600 -0.026 0.000 0.934 35 K CA -1.590 54.685 56.287 -0.020 0.000 0.802 35 K CB 3.763 36.254 32.500 -0.014 0.000 1.171 35 K HN 0.291 8.541 8.250 -0.000 0.000 0.426 36 G N 0.901 109.679 108.800 -0.036 0.000 2.399 36 G HA2 0.130 4.070 3.960 -0.033 0.000 0.256 36 G HA3 0.130 4.242 3.960 -0.040 -0.176 0.256 36 G C -2.482 172.390 174.900 -0.046 0.000 1.236 36 G CA 0.646 45.722 45.100 -0.039 0.000 0.914 36 G HN -0.340 7.925 8.290 -0.041 0.000 0.482 37 E N 1.331 121.502 120.200 -0.049 0.000 2.293 37 E HA 0.435 4.753 4.350 -0.053 0.000 0.270 37 E C -0.348 176.219 176.600 -0.055 0.000 0.879 37 E CA -2.281 54.089 56.400 -0.050 0.000 0.756 37 E CB 3.828 33.503 29.700 -0.041 0.000 1.208 37 E HN -0.367 7.963 8.360 -0.049 0.000 0.428 38 K N -1.374 118.992 120.400 -0.057 0.000 3.393 38 K HA -0.389 3.900 4.320 -0.051 0.000 0.272 38 K C -0.968 175.598 176.600 -0.057 0.000 1.004 38 K CA 0.743 56.999 56.287 -0.052 0.000 0.764 38 K CB -1.506 30.970 32.500 -0.040 0.000 1.373 38 K HN 0.670 8.885 8.250 -0.059 0.000 0.458 39 L N -1.140 120.034 121.223 -0.081 0.000 2.512 39 L HA 0.105 4.552 4.340 -0.043 -0.133 0.247 39 L C -0.099 176.729 176.870 -0.070 0.000 1.204 39 L CA -0.716 54.079 54.840 -0.074 0.000 1.153 39 L CB -1.226 40.774 42.059 -0.099 0.000 1.415 39 L HN -0.029 8.025 8.230 -0.104 0.113 0.406 47 K N 2.823 123.211 120.400 -0.021 0.000 2.531 47 K HA 0.319 4.627 4.320 -0.020 0.000 0.265 47 K C 0.217 176.806 176.600 -0.018 0.000 1.045 47 K CA -0.773 55.502 56.287 -0.019 0.000 1.040 47 K CB 0.737 33.228 32.500 -0.014 0.000 1.436 47 K HN -0.085 8.154 8.250 -0.018 0.000 0.571 48 A N -1.923 120.888 122.820 -0.015 0.000 4.529 48 A HA -0.308 4.005 4.320 -0.011 0.000 0.259 48 A C 0.154 177.730 177.584 -0.014 0.000 0.736 48 A CA 1.313 53.343 52.037 -0.013 0.000 1.138 48 A CB -1.349 17.644 19.000 -0.012 0.000 1.079 48 A HN 0.396 8.537 8.150 -0.014 0.000 0.725 49 G N -2.010 106.779 108.800 -0.019 0.000 2.160 49 G HA2 -0.351 3.592 3.960 -0.028 0.000 0.244 49 G HA3 -0.351 3.598 3.960 -0.018 0.000 0.244 49 G C -0.571 174.317 174.900 -0.021 0.000 1.022 49 G CA -0.081 45.006 45.100 -0.022 0.000 0.741 49 G HN -0.141 7.963 8.290 -0.021 0.173 0.508 50 Q N -1.926 117.862 119.800 -0.021 0.000 2.204 50 Q HA 0.214 4.548 4.340 -0.010 0.000 0.254 50 Q C -1.088 174.898 176.000 -0.023 0.000 0.981 50 Q CA -0.953 54.841 55.803 -0.015 0.000 0.897 50 Q CB 2.656 31.390 28.738 -0.007 0.000 1.273 50 Q HN -0.749 7.482 8.270 -0.021 0.026 0.464 51 V N 1.609 121.516 119.914 -0.012 0.000 2.540 51 V HA 0.211 4.302 4.120 -0.048 0.000 0.302 51 V C -1.842 174.268 176.094 0.025 0.000 1.035 51 V CA -1.267 61.023 62.300 -0.017 0.000 0.873 51 V CB 2.352 34.163 31.823 -0.020 0.000 0.992 51 V HN 0.026 8.217 8.190 0.000 0.000 0.428 52 E N 7.106 127.330 120.200 0.040 0.000 2.234 52 E HA 0.371 4.775 4.350 0.089 0.000 0.266 52 E C -1.712 174.970 176.600 0.136 0.000 0.877 52 E CA -1.536 54.916 56.400 0.085 0.000 0.758 52 E CB 2.901 32.645 29.700 0.073 0.000 1.170 52 E HN 0.241 8.610 8.360 0.015 0.000 0.415 53 V N 6.197 126.205 119.914 0.156 0.000 2.656 53 V HA 0.306 4.546 4.120 0.200 0.000 0.307 53 V C -1.898 174.276 176.094 0.134 0.000 1.051 53 V CA -1.242 61.159 62.300 0.168 0.000 0.893 53 V CB 3.252 35.172 31.823 0.163 0.000 0.999 53 V HN 0.880 9.157 8.190 0.144 0.000 0.426 54 E N 4.718 124.980 120.200 0.104 0.000 2.210 54 E HA 0.725 5.187 4.350 -0.051 -0.142 0.266 54 E C -1.020 175.541 176.600 -0.065 0.000 0.883 54 E CA -1.759 54.647 56.400 0.009 0.000 0.761 54 E CB 3.337 33.098 29.700 0.102 0.000 1.156 54 E HN -0.262 8.165 8.360 0.112 0.000 0.412 55 G N 0.225 108.937 108.800 -0.147 0.000 2.324 55 G HA2 0.286 4.176 3.960 -0.117 0.000 0.293 55 G HA3 0.286 4.343 3.960 -0.078 -0.144 0.293 55 G C -2.684 172.141 174.900 -0.125 0.000 1.297 55 G CA 0.552 45.583 45.100 -0.116 0.000 0.853 55 G HN -0.072 8.081 8.290 -0.228 0.000 0.535 56 L N -2.898 118.269 121.223 -0.093 0.000 2.264 56 L HA 0.585 4.868 4.340 -0.094 0.000 0.289 56 L C -0.395 176.441 176.870 -0.057 0.000 1.044 56 L CA -0.585 54.207 54.840 -0.079 0.000 0.807 56 L CB 0.565 42.585 42.059 -0.065 0.000 1.192 56 L HN -0.405 7.777 8.230 -0.080 0.000 0.425 57 I N 4.253 124.793 120.570 -0.050 0.000 2.301 57 I HA -0.029 4.243 4.170 -0.031 -0.121 0.292 57 I C -0.395 175.706 176.117 -0.027 0.000 1.046 57 I CA 0.260 61.541 61.300 -0.033 0.000 1.282 57 I CB 0.306 38.291 38.000 -0.023 0.000 1.409 57 I HN 0.294 8.470 8.210 -0.057 0.000 0.484 58 D N 8.945 129.331 120.400 -0.024 0.000 2.366 58 D HA 0.097 4.725 4.640 -0.020 0.000 0.205 58 D C -0.823 175.469 176.300 -0.013 0.000 1.022 58 D CA -0.282 53.706 54.000 -0.019 0.000 0.868 58 D CB 1.282 42.069 40.800 -0.021 0.000 0.953 58 D HN 0.134 8.489 8.370 -0.026 0.000 0.514 59 A N -1.748 121.066 122.820 -0.010 0.000 2.574 59 A HA 0.377 4.697 4.320 -0.001 0.000 0.297 59 A C -2.657 174.931 177.584 0.005 0.000 1.062 59 A CA 0.026 52.062 52.037 -0.002 0.000 0.686 59 A CB 2.689 21.687 19.000 -0.003 0.000 1.285 59 A HN -0.478 7.664 8.150 -0.012 0.000 0.403 60 L N 0.895 122.127 121.223 0.015 0.000 2.436 60 L HA 0.527 5.008 4.340 0.032 -0.122 0.268 60 L C -1.022 175.876 176.870 0.047 0.000 0.974 60 L CA -0.522 54.337 54.840 0.031 0.000 0.826 60 L CB 3.436 45.512 42.059 0.028 0.000 1.291 60 L HN 0.222 8.460 8.230 0.013 0.000 0.406 61 V N 4.329 124.282 119.914 0.065 0.000 2.577 61 V HA 0.356 4.522 4.120 0.077 0.000 0.303 61 V C -2.354 173.822 176.094 0.137 0.000 1.042 61 V CA -0.840 61.506 62.300 0.077 0.000 0.872 61 V CB 3.340 35.186 31.823 0.037 0.000 0.998 61 V HN 0.098 8.326 8.190 0.064 0.000 0.423 62 Y N 8.142 128.444 120.300 0.004 0.000 2.492 62 Y HA 0.576 5.137 4.550 0.018 0.000 0.346 62 Y C -2.169 173.739 175.900 0.013 0.000 0.997 62 Y CA -3.693 54.414 58.100 0.013 0.000 1.025 62 Y CB 3.620 42.088 38.460 0.013 0.000 1.263 62 Y HN 0.165 8.563 8.280 0.196 0.000 0.454 63 P HA 0.139 4.472 4.420 -0.145 0.000 0.280 63 P C -1.206 175.979 177.300 -0.192 0.000 1.300 63 P CA -0.341 62.542 63.100 -0.361 0.000 0.785 63 P CB 0.177 31.662 31.700 -0.358 0.000 0.874 64 L N 2.186 123.433 121.223 0.039 0.000 3.035 64 L HA 0.330 4.659 4.340 -0.019 0.000 0.232 64 L C -0.188 176.598 176.870 -0.139 0.000 1.341 64 L CA -1.344 53.481 54.840 -0.025 0.000 1.177 64 L CB -2.320 39.733 42.059 -0.012 0.000 1.555 64 L HN 0.195 8.440 8.230 0.025 0.000 0.473 65 E N 1.147 121.384 120.200 0.062 0.000 2.044 65 E HA -0.177 4.161 4.350 -0.021 0.000 0.209 65 E C 1.091 177.757 176.600 0.110 0.000 0.917 65 E CA 1.367 57.814 56.400 0.078 0.000 0.963 65 E CB 0.462 30.196 29.700 0.057 0.000 0.919 65 E HN -0.849 7.520 8.360 0.153 0.083 0.528 66 H N -4.991 113.921 119.070 -0.263 0.000 4.097 66 H HA -0.287 4.122 4.556 -0.245 0.000 0.082 66 H C -0.050 175.024 175.328 -0.423 0.000 0.583 66 H CA 2.438 58.215 56.048 -0.451 0.000 1.354 66 H CB -1.395 27.862 29.762 -0.843 0.000 1.388 66 H HN 0.175 8.592 8.280 0.228 0.000 0.867 67 H N 0.447 119.613 119.070 0.159 0.000 2.670 67 H HA 0.240 4.926 4.556 0.217 0.000 0.361 67 H C -0.699 174.668 175.328 0.066 0.000 1.169 67 H CA -1.312 54.821 56.048 0.141 0.000 1.198 67 H CB 1.657 31.491 29.762 0.120 0.000 1.700 67 H HN 0.137 8.048 8.280 -0.545 0.042 0.542 68 H N -1.174 118.011 119.070 0.191 0.000 2.683 68 H HA 0.110 4.778 4.556 0.186 0.000 0.339 68 H C -0.017 175.338 175.328 0.045 0.000 1.081 68 H CA 0.310 56.452 56.048 0.156 0.000 1.432 68 H CB 0.656 30.551 29.762 0.221 0.000 1.462 68 H HN 0.116 8.938 8.280 0.902 0.000 0.557 69 H N 4.677 123.524 119.070 -0.371 0.000 3.198 69 H HA 0.179 4.676 4.556 -0.098 0.000 0.317 69 H C -1.494 173.414 175.328 -0.701 0.000 1.178 69 H CA -0.279 55.563 56.048 -0.343 0.000 1.609 69 H CB 0.370 30.012 29.762 -0.199 0.000 1.819 69 H HN 0.164 7.991 8.280 -0.755 0.000 0.533 70 H N 2.364 121.601 119.070 0.279 0.000 2.930 70 H HA 0.476 5.068 4.556 0.060 0.000 0.371 70 H C -0.881 174.561 175.328 0.189 0.000 1.169 70 H CA -0.358 55.775 56.048 0.141 0.000 1.157 70 H CB 1.256 31.082 29.762 0.106 0.000 1.789 70 H HN 0.128 8.570 8.280 0.269 0.000 0.547 71 H N 0.000 119.155 119.070 0.141 0.000 0.000 71 H HA 0.000 4.622 4.556 0.110 0.000 0.000 71 H CA 0.000 56.104 56.048 0.093 0.000 0.000 71 H CB 0.000 29.796 29.762 0.056 0.000 0.000 71 H HN 0.000 8.424 8.280 0.240 0.000 0.000