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 1cvo_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKcHNTQLPF IYKTcPEGKN LcFKATLKKF PLKFPVKRGc ADNcPKNSAL DATA SEQUENCE LKYVccSTDK cN 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 L HA 0.000 4.353 4.340 0.021 0.000 0.249 1 L C 0.000 176.893 176.870 0.038 0.000 1.165 1 L CA 0.000 54.856 54.840 0.027 0.000 0.813 1 L CB 0.000 42.077 42.059 0.030 0.000 0.961 2 K N 3.490 123.912 120.400 0.036 0.000 2.328 2 K HA 0.421 4.782 4.320 0.068 0.000 0.246 2 K C -1.743 174.901 176.600 0.074 0.000 0.955 2 K CA -1.071 55.250 56.287 0.057 0.000 0.817 2 K CB 2.262 34.792 32.500 0.050 0.000 1.208 2 K HN -0.014 8.253 8.250 0.028 0.000 0.432 3 c N 0.324 119.002 118.600 0.129 0.000 3.429 3 c HA 0.228 4.957 4.570 0.154 -0.067 0.333 3 c C -2.403 171.888 174.090 0.335 0.000 5.036 3 c CA -0.255 56.179 56.329 0.175 0.000 1.458 3 c CB 2.302 44.869 42.510 0.096 0.000 5.762 3 c HN 0.234 8.540 8.230 0.127 0.000 0.464 4 H N 0.381 119.433 119.070 -0.030 0.000 3.012 4 H HA 0.324 4.835 4.556 -0.075 0.000 0.367 4 H C -1.326 173.946 175.328 -0.094 0.000 1.211 4 H CA -0.187 55.822 56.048 -0.065 0.000 1.139 4 H CB 3.935 33.662 29.762 -0.057 0.000 1.838 4 H HN 0.157 8.565 8.280 0.213 0.000 0.550 5 N N -1.019 117.615 118.700 -0.111 0.000 2.591 5 N HA -0.053 4.628 4.740 -0.087 0.007 0.275 5 N C 0.365 175.804 175.510 -0.119 0.000 0.863 5 N CA 1.161 54.155 53.050 -0.093 0.000 1.019 5 N CB 0.937 39.392 38.487 -0.054 0.000 1.674 5 N HN 0.250 8.489 8.380 -0.234 0.000 1.001 6 T N 2.396 116.844 114.554 -0.176 0.000 2.701 6 T HA -0.295 3.980 4.350 -0.126 0.000 0.263 6 T C 1.705 176.326 174.700 -0.131 0.000 1.040 6 T CA 3.867 65.872 62.100 -0.159 0.000 1.147 6 T CB -0.345 68.413 68.868 -0.184 0.000 0.865 6 T HN 0.220 8.323 8.240 -0.228 0.000 0.426 7 Q N -4.802 114.885 119.800 -0.188 0.000 2.049 7 Q HA -0.489 3.789 4.340 -0.191 -0.052 0.174 7 Q C -0.341 175.668 176.000 0.014 0.000 2.917 7 Q CA 1.872 57.642 55.803 -0.055 0.000 0.245 7 Q CB -2.122 26.701 28.738 0.141 0.000 0.250 7 Q HN 0.173 8.227 8.270 -0.282 0.047 0.396 8 L N 4.800 126.017 121.223 -0.010 0.000 2.601 8 L HA -0.126 4.236 4.340 0.035 0.000 0.277 8 L C -1.901 174.952 176.870 -0.029 0.000 1.219 8 L CA -0.900 53.939 54.840 -0.002 0.000 0.915 8 L CB -0.583 41.460 42.059 -0.027 0.000 1.160 8 L HN 0.380 8.434 8.230 -0.052 0.145 0.494 9 P HA -0.206 4.308 4.420 0.113 -0.026 0.269 9 P C -0.124 177.235 177.300 0.098 0.000 1.153 9 P CA 0.163 63.308 63.100 0.075 0.000 0.754 9 P CB 0.643 32.386 31.700 0.073 0.000 0.758 10 F N 1.494 121.464 119.950 0.033 0.000 2.269 10 F HA -0.459 4.206 4.527 0.145 -0.051 0.300 10 F C -0.246 175.522 175.800 -0.052 0.000 1.035 10 F CA 1.408 59.480 58.000 0.120 0.000 1.373 10 F CB 0.036 39.212 39.000 0.294 0.000 1.094 10 F HN -0.011 8.531 8.300 0.403 0.000 0.535 11 I N -1.250 119.249 120.570 -0.119 0.000 3.148 11 I HA -0.347 3.317 4.170 -0.844 0.000 0.317 11 I C -1.422 174.027 176.117 -1.112 0.000 1.237 11 I CA 0.932 61.841 61.300 -0.652 0.000 1.423 11 I CB 0.225 38.050 38.000 -0.291 0.000 1.352 11 I HN -0.586 7.769 8.210 0.286 0.026 0.526 12 Y N 4.738 124.710 120.300 -0.547 0.000 2.914 12 Y HA 0.177 4.380 4.550 -0.579 0.000 0.324 12 Y C -0.859 174.881 175.900 -0.267 0.000 1.280 12 Y CA -1.950 55.837 58.100 -0.523 0.000 1.133 12 Y CB 1.932 40.065 38.460 -0.544 0.000 1.395 12 Y HN -0.392 5.742 8.280 -3.576 0.000 0.645 13 K N -2.193 118.095 120.400 -0.186 0.000 2.548 13 K HA 0.365 4.688 4.320 0.005 0.000 0.282 13 K C -0.677 175.978 176.600 0.091 0.000 1.006 13 K CA -1.257 55.012 56.287 -0.030 0.000 0.892 13 K CB 2.839 35.297 32.500 -0.069 0.000 1.499 13 K HN -0.133 8.035 8.250 -0.137 0.000 0.433 14 T N 1.533 116.132 114.554 0.074 0.000 2.868 14 T HA -0.039 4.444 4.350 0.070 -0.090 0.292 14 T C 0.669 175.396 174.700 0.045 0.000 1.028 14 T CA 1.085 63.221 62.100 0.060 0.000 1.059 14 T CB 0.552 69.450 68.868 0.049 0.000 0.991 14 T HN -0.071 8.216 8.240 0.079 0.000 0.531 15 c N 5.137 123.767 118.600 0.049 0.000 2.827 15 c HA 0.052 4.658 4.570 0.059 0.000 0.287 15 c C -1.481 172.631 174.090 0.037 0.000 1.497 15 c CA -0.922 55.437 56.329 0.050 0.000 2.161 15 c CB -1.430 41.114 42.510 0.056 0.000 2.120 15 c HN 0.216 8.475 8.230 0.049 0.000 0.676 16 P HA 0.331 4.763 4.420 0.021 0.000 0.321 16 P C -1.844 175.469 177.300 0.022 0.000 1.259 16 P CA -1.126 61.989 63.100 0.025 0.000 0.864 16 P CB 1.068 32.781 31.700 0.022 0.000 1.355 17 E N -0.032 120.177 120.200 0.015 0.000 2.289 17 E HA -0.034 4.324 4.350 0.013 0.000 0.278 17 E C 0.639 177.244 176.600 0.009 0.000 1.032 17 E CA -0.034 56.373 56.400 0.011 0.000 0.854 17 E CB -0.716 28.988 29.700 0.007 0.000 1.046 17 E HN 0.176 8.543 8.360 0.012 0.000 0.409 18 G N 3.003 111.809 108.800 0.010 0.000 2.141 18 G HA2 -0.325 3.637 3.960 0.004 0.000 0.231 18 G HA3 -0.325 3.635 3.960 0.000 0.000 0.231 18 G C -0.656 174.252 174.900 0.012 0.000 0.984 18 G CA -0.228 44.876 45.100 0.006 0.000 0.660 18 G HN 0.360 8.655 8.290 0.010 0.000 0.525 19 K N -1.117 119.297 120.400 0.024 0.000 2.920 19 K HA 0.222 4.784 4.320 0.042 -0.217 0.175 19 K C -1.043 175.586 176.600 0.048 0.000 1.099 19 K CA -0.573 55.739 56.287 0.042 0.000 0.939 19 K CB 0.378 32.910 32.500 0.054 0.000 1.148 19 K HN -0.357 7.907 8.250 0.023 0.000 0.613 20 N N 0.851 119.576 118.700 0.042 0.000 2.424 20 N HA -0.049 4.712 4.740 0.035 0.000 0.178 20 N C -0.035 175.504 175.510 0.047 0.000 1.060 20 N CA 1.689 54.761 53.050 0.038 0.000 0.901 20 N CB 1.153 39.656 38.487 0.027 0.000 0.979 20 N HN 0.211 8.612 8.380 0.034 0.000 0.451 21 L N -4.803 116.458 121.223 0.065 0.000 2.793 21 L HA 0.222 4.598 4.340 0.060 0.000 0.242 21 L C -1.022 175.911 176.870 0.105 0.000 1.315 21 L CA -1.028 53.858 54.840 0.078 0.000 1.263 21 L CB 2.654 44.763 42.059 0.082 0.000 2.076 21 L HN -0.518 7.616 8.230 0.071 0.139 0.575 22 c N -3.624 115.051 118.600 0.125 0.000 3.046 22 c HA 0.336 5.068 4.570 0.174 -0.057 0.388 22 c C -1.039 173.122 174.090 0.119 0.000 1.041 22 c CA 0.329 56.730 56.329 0.120 0.000 1.241 22 c CB 1.973 44.501 42.510 0.031 0.000 1.638 22 c HN 0.006 8.296 8.230 0.101 0.000 0.539 23 F N 0.968 120.967 119.950 0.082 0.000 2.740 23 F HA 1.146 5.866 4.527 0.103 -0.131 0.357 23 F C -2.756 173.111 175.800 0.111 0.000 1.141 23 F CA -3.716 54.355 58.000 0.118 0.000 1.044 23 F CB 3.522 42.642 39.000 0.200 0.000 1.430 23 F HN 0.775 8.876 8.300 -0.332 0.000 0.518 24 K N -5.546 114.462 120.400 -0.652 0.000 2.610 24 K HA 0.789 4.858 4.320 -0.766 -0.209 0.278 24 K C -2.374 174.194 176.600 -0.054 0.000 0.964 24 K CA -0.445 55.542 56.287 -0.499 0.000 0.859 24 K CB 4.282 36.611 32.500 -0.284 0.000 1.434 24 K HN 0.483 8.671 8.250 -0.104 0.000 0.410 25 A N -0.319 122.371 122.820 -0.217 0.000 2.483 25 A HA 1.020 5.336 4.320 -0.176 -0.102 0.286 25 A C -2.050 175.408 177.584 -0.210 0.000 1.207 25 A CA -1.950 49.858 52.037 -0.380 0.000 0.764 25 A CB 4.104 22.337 19.000 -1.279 0.000 1.341 25 A HN 1.150 9.060 8.150 -0.205 0.117 0.428 26 T N -4.750 109.708 114.554 -0.161 0.000 2.821 26 T HA 0.327 4.772 4.350 -0.069 -0.136 0.306 26 T C -2.063 172.620 174.700 -0.029 0.000 1.313 26 T CA -1.077 60.985 62.100 -0.062 0.000 1.012 26 T CB 2.488 71.352 68.868 -0.007 0.000 1.298 26 T HN 0.448 8.613 8.240 -0.125 0.000 0.502 27 L N -0.309 120.922 121.223 0.014 0.000 2.334 27 L HA 0.355 4.709 4.340 0.024 0.000 0.273 27 L C 0.703 177.611 176.870 0.065 0.000 1.013 27 L CA -1.663 53.199 54.840 0.036 0.000 0.816 27 L CB 3.488 45.569 42.059 0.038 0.000 1.278 27 L HN 0.049 8.188 8.230 0.019 0.103 0.431 28 K N 3.858 124.296 120.400 0.063 0.000 3.277 28 K HA -0.026 4.340 4.320 0.077 0.000 0.280 28 K C -0.372 176.283 176.600 0.091 0.000 1.182 28 K CA 0.377 56.708 56.287 0.072 0.000 1.219 28 K CB -2.028 30.505 32.500 0.055 0.000 1.373 28 K HN 0.314 8.597 8.250 0.054 0.000 0.392 29 K N -0.593 119.881 120.400 0.123 0.000 1.965 29 K HA -0.234 4.171 4.320 0.142 0.000 0.214 29 K C -0.160 176.596 176.600 0.259 0.000 1.046 29 K CA 2.643 59.033 56.287 0.173 0.000 0.944 29 K CB 0.466 33.079 32.500 0.187 0.000 0.726 29 K HN -0.090 8.107 8.250 0.117 0.123 0.441 30 F N -2.724 117.243 119.950 0.028 0.000 2.520 30 F HA 0.365 4.896 4.527 0.007 0.000 0.322 30 F C -2.111 173.690 175.800 0.002 0.000 1.103 30 F CA -3.307 54.698 58.000 0.008 0.000 0.926 30 F CB 1.653 40.646 39.000 -0.011 0.000 1.154 30 F HN -0.385 8.068 8.300 0.255 0.000 0.453 31 P HA -0.025 4.430 4.420 0.059 0.000 0.248 31 P C -1.728 175.651 177.300 0.131 0.000 1.550 31 P CA 1.495 64.632 63.100 0.061 0.000 1.252 31 P CB -1.289 30.379 31.700 -0.053 0.000 1.869 32 L N -0.558 120.744 121.223 0.131 0.000 1.296 32 L HA -0.077 4.307 4.340 0.073 0.000 0.042 32 L C -1.533 175.385 176.870 0.080 0.000 1.621 32 L CA 0.655 55.561 54.840 0.110 0.000 1.063 32 L CB 0.015 42.199 42.059 0.208 0.000 2.047 32 L HN 0.300 8.520 8.230 0.163 0.108 0.417 33 K N -1.244 119.219 120.400 0.105 0.000 2.646 33 K HA -0.180 4.221 4.320 0.136 0.000 0.854 33 K C -2.120 174.509 176.600 0.050 0.000 2.141 33 K CA 1.102 57.447 56.287 0.097 0.000 1.426 33 K CB -1.147 31.425 32.500 0.120 0.000 2.695 33 K HN -0.329 7.974 8.250 0.088 0.000 0.191 34 F N -0.193 119.743 119.950 -0.024 0.000 2.455 34 F HA 0.238 4.736 4.527 -0.049 0.000 0.365 34 F C -2.372 173.406 175.800 -0.037 0.000 1.365 34 F CA -1.694 56.276 58.000 -0.049 0.000 1.038 34 F CB -0.620 38.329 39.000 -0.085 0.000 1.408 34 F HN 0.586 9.020 8.300 0.224 0.000 0.498 35 P HA -0.332 4.108 4.420 0.033 0.000 0.299 35 P C -1.383 175.905 177.300 -0.019 0.000 1.970 35 P CA 0.816 63.946 63.100 0.050 0.000 1.766 35 P CB 0.658 32.384 31.700 0.044 0.000 0.236 36 V N 0.177 120.042 119.914 -0.081 0.000 3.668 36 V HA 0.095 4.162 4.120 -0.089 0.000 0.199 36 V C -0.317 175.709 176.094 -0.112 0.000 1.241 36 V CA 0.323 62.559 62.300 -0.106 0.000 1.308 36 V CB 2.458 34.197 31.823 -0.140 0.000 1.411 36 V HN 0.522 8.595 8.190 -0.089 0.064 0.535 37 K N -3.291 117.047 120.400 -0.104 0.000 2.548 37 K HA 0.256 4.544 4.320 -0.054 0.000 0.282 37 K C -2.161 174.381 176.600 -0.097 0.000 1.006 37 K CA -0.741 55.522 56.287 -0.040 0.000 0.892 37 K CB 3.872 36.417 32.500 0.075 0.000 1.499 37 K HN -0.026 8.142 8.250 -0.136 0.000 0.433 38 R N -3.429 117.004 120.500 -0.112 0.000 2.764 38 R HA 0.741 4.504 4.340 -1.231 -0.161 0.276 38 R C -1.236 174.924 176.300 -0.234 0.000 1.021 38 R CA -1.107 54.693 56.100 -0.500 0.000 0.870 38 R CB 2.766 32.850 30.300 -0.361 0.000 1.293 38 R HN 0.109 8.335 8.270 -0.073 0.000 0.469 39 G N -2.907 105.649 108.800 -0.406 0.000 2.367 39 G HA2 -0.050 4.000 3.960 0.043 0.000 0.272 39 G HA3 -0.050 4.128 3.960 0.362 0.000 0.272 39 G C -2.922 172.054 174.900 0.126 0.000 1.271 39 G CA 0.452 45.596 45.100 0.073 0.000 0.893 39 G HN -0.032 7.679 8.290 -0.966 0.000 0.485 40 c N -0.956 117.831 118.600 0.313 0.000 2.551 40 c HA 0.525 5.299 4.570 0.205 -0.080 0.377 40 c C -0.313 174.072 174.090 0.492 0.000 1.622 40 c CA -0.963 55.545 56.329 0.298 0.000 1.980 40 c CB 1.601 44.209 42.510 0.164 0.000 1.946 40 c HN 0.132 8.550 8.230 0.314 0.000 0.525 41 A N -1.670 121.319 122.820 0.282 0.000 2.533 41 A HA 0.356 4.783 4.320 0.179 0.000 0.293 41 A C -2.196 175.442 177.584 0.090 0.000 1.228 41 A CA -0.686 51.488 52.037 0.228 0.000 0.689 41 A CB 2.320 21.508 19.000 0.313 0.000 1.303 41 A HN 0.303 8.497 8.150 0.207 0.081 0.444 42 D N -2.085 118.341 120.400 0.042 0.000 2.334 42 D HA 0.009 4.660 4.640 0.019 0.000 0.095 42 D C -0.166 176.132 176.300 -0.003 0.000 1.492 42 D CA 1.536 55.542 54.000 0.009 0.000 1.287 42 D CB 0.588 41.376 40.800 -0.019 0.000 2.525 42 D HN 0.068 8.459 8.370 0.035 0.000 0.221 43 N N -0.538 118.144 118.700 -0.031 0.000 2.234 43 N HA 0.176 4.904 4.740 -0.020 0.000 0.217 43 N C -1.171 174.325 175.510 -0.023 0.000 1.028 43 N CA 0.981 54.011 53.050 -0.034 0.000 1.080 43 N CB 0.856 39.309 38.487 -0.057 0.000 1.341 43 N HN 0.054 8.401 8.380 -0.055 0.000 0.574 44 c N -0.578 117.990 118.600 -0.055 0.000 3.135 44 c HA 0.095 4.660 4.570 -0.008 0.000 0.395 44 c C -2.691 171.325 174.090 -0.125 0.000 1.068 44 c CA -1.773 54.530 56.329 -0.042 0.000 1.310 44 c CB -0.569 41.940 42.510 -0.001 0.000 1.683 44 c HN 0.073 8.246 8.230 -0.095 0.000 0.512 45 P HA -0.057 4.088 4.420 -0.459 0.000 0.271 45 P C -1.109 175.979 177.300 -0.353 0.000 1.228 45 P CA -0.287 62.507 63.100 -0.510 0.000 0.797 45 P CB 0.831 31.760 31.700 -1.284 0.000 0.914 46 K N 2.900 123.076 120.400 -0.373 0.000 2.319 46 K HA -0.013 4.232 4.320 -0.125 0.000 0.237 46 K C -0.690 175.840 176.600 -0.116 0.000 1.113 46 K CA -1.165 55.011 56.287 -0.184 0.000 1.072 46 K CB -1.315 31.110 32.500 -0.125 0.000 1.734 46 K HN 0.153 8.095 8.250 -0.513 0.000 0.429 47 N N 2.918 121.589 118.700 -0.048 0.000 2.174 47 N HA -0.240 4.696 4.740 0.327 0.000 0.229 47 N C -0.899 174.676 175.510 0.108 0.000 1.259 47 N CA 1.163 54.297 53.050 0.141 0.000 0.859 47 N CB 0.202 38.779 38.487 0.151 0.000 1.086 47 N HN -0.307 8.043 8.380 -0.050 0.000 0.446 48 S N -0.531 115.257 115.700 0.146 0.000 2.713 48 S HA 0.113 4.630 4.470 0.078 0.000 0.296 48 S C 1.229 175.871 174.600 0.070 0.000 1.114 48 S CA -0.982 57.280 58.200 0.102 0.000 0.997 48 S CB 1.542 64.815 63.200 0.122 0.000 1.249 48 S HN -0.080 8.363 8.310 0.221 0.000 0.534 49 A N -0.116 122.737 122.820 0.056 0.000 2.172 49 A HA -0.080 4.262 4.320 0.036 0.000 0.216 49 A C -0.183 177.427 177.584 0.043 0.000 1.154 49 A CA 2.115 54.178 52.037 0.042 0.000 0.701 49 A CB -0.403 18.618 19.000 0.035 0.000 0.789 49 A HN 0.476 8.661 8.150 0.058 0.000 0.465 50 L N -6.539 114.715 121.223 0.053 0.000 3.766 50 L HA 0.202 4.569 4.340 0.046 0.000 0.370 50 L C -1.927 174.977 176.870 0.057 0.000 1.320 50 L CA -0.066 54.803 54.840 0.050 0.000 1.098 50 L CB 0.996 43.081 42.059 0.044 0.000 1.405 50 L HN -0.325 7.805 8.230 0.064 0.139 0.608 51 L N -1.197 120.070 121.223 0.073 0.000 2.161 51 L HA 0.560 5.043 4.340 0.051 -0.112 0.248 51 L C -1.765 175.164 176.870 0.099 0.000 1.088 51 L CA -2.094 52.792 54.840 0.076 0.000 0.987 51 L CB 4.393 46.513 42.059 0.101 0.000 1.563 51 L HN -0.895 7.384 8.230 0.082 0.000 0.472 52 K N -1.638 118.824 120.400 0.103 0.000 2.542 52 K HA 0.332 4.759 4.320 0.178 0.000 0.259 52 K C -2.322 174.397 176.600 0.198 0.000 0.932 52 K CA -0.569 55.806 56.287 0.145 0.000 0.820 52 K CB 3.996 36.550 32.500 0.089 0.000 1.345 52 K HN 0.202 8.476 8.250 0.041 0.000 0.432 53 Y N 2.491 122.840 120.300 0.081 0.000 2.536 53 Y HA 0.764 5.571 4.550 0.148 -0.168 0.347 53 Y C -0.709 175.250 175.900 0.099 0.000 1.000 53 Y CA -0.628 57.544 58.100 0.120 0.000 1.051 53 Y CB 4.247 42.788 38.460 0.135 0.000 1.259 53 Y HN -0.338 8.402 8.280 0.402 -0.219 0.468 54 V N -1.366 118.741 119.914 0.321 0.000 3.012 54 V HA 0.451 4.678 4.120 0.179 0.000 0.307 54 V C -2.951 173.262 176.094 0.197 0.000 1.166 54 V CA -2.107 60.309 62.300 0.193 0.000 0.974 54 V CB 4.229 36.119 31.823 0.112 0.000 1.040 54 V HN 0.897 9.297 8.190 0.350 0.000 0.428 55 c N 1.769 120.458 118.600 0.148 0.000 2.607 55 c HA 0.659 5.420 4.570 0.151 -0.101 0.350 55 c C -0.532 173.610 174.090 0.088 0.000 1.101 55 c CA -2.796 53.623 56.329 0.150 0.000 1.282 55 c CB -0.268 42.365 42.510 0.205 0.000 1.825 55 c HN -0.028 8.270 8.230 0.114 0.000 0.460 56 c N 2.494 121.132 118.600 0.063 0.000 2.596 56 c HA 0.471 5.063 4.570 0.037 0.000 0.372 56 c C 0.135 174.251 174.090 0.043 0.000 1.881 56 c CA -0.674 55.679 56.329 0.040 0.000 1.902 56 c CB 2.310 44.830 42.510 0.017 0.000 1.922 56 c HN 0.535 8.684 8.230 0.070 0.123 0.495 57 S N -1.133 114.585 115.700 0.029 0.000 2.670 57 S HA 0.259 4.750 4.470 0.035 0.000 0.241 57 S C -0.108 174.506 174.600 0.022 0.000 1.077 57 S CA 0.451 58.667 58.200 0.028 0.000 0.899 57 S CB 0.738 63.951 63.200 0.022 0.000 0.835 57 S HN 0.539 8.862 8.310 0.022 0.000 0.481 58 T N 1.904 116.466 114.554 0.014 0.000 2.893 58 T HA 0.131 4.488 4.350 0.012 0.000 0.279 58 T C -1.651 173.052 174.700 0.006 0.000 0.991 58 T CA -1.255 60.851 62.100 0.009 0.000 0.950 58 T CB 1.558 70.427 68.868 0.003 0.000 1.223 58 T HN -0.746 7.501 8.240 0.012 0.000 0.585 59 D N 1.204 121.606 120.400 0.003 0.000 2.383 59 D HA -0.199 4.450 4.640 0.015 0.000 0.252 59 D C -0.282 176.009 176.300 -0.015 0.000 1.166 59 D CA 1.327 55.329 54.000 0.004 0.000 0.879 59 D CB -0.622 40.181 40.800 0.006 0.000 1.164 59 D HN 0.071 8.443 8.370 0.002 0.000 0.462 60 K N -2.875 117.517 120.400 -0.013 0.000 3.088 60 K HA -0.553 3.726 4.320 -0.068 0.000 0.273 60 K C -1.181 175.353 176.600 -0.111 0.000 1.111 60 K CA 1.590 57.822 56.287 -0.092 0.000 0.803 60 K CB -2.688 29.724 32.500 -0.148 0.000 1.226 60 K HN -0.025 8.238 8.250 0.022 0.000 0.485 61 c N -1.944 116.625 118.600 -0.053 0.000 2.467 61 c HA -0.110 4.433 4.570 -0.046 0.000 0.279 61 c C 1.108 175.170 174.090 -0.046 0.000 1.347 61 c CA 0.567 56.872 56.329 -0.040 0.000 1.748 61 c CB -0.237 42.264 42.510 -0.014 0.000 1.977 61 c HN 0.012 8.043 8.230 -0.028 0.182 0.501 62 N N 0.000 118.664 118.700 -0.060 0.000 0.000 62 N HA 0.000 4.712 4.740 -0.047 0.000 0.000 62 N CA 0.000 53.002 53.050 -0.080 0.000 0.000 62 N CB 0.000 38.383 38.487 -0.174 0.000 0.000 62 N HN 0.000 8.313 8.380 -0.064 0.029 0.000