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 2c0s_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNVTKLNDRI EAKKKELIYL VEKYGFTHHK VISFSQELDR LLNLLIELKT DATA SEQUENCE KKKRYSLLEH HHHH 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 4.118 4.480 -0.604 0.000 0.227 1 M C 0.000 176.247 176.300 -0.089 0.000 1.140 1 M CA 0.000 55.136 55.300 -0.274 0.000 0.988 1 M CB 0.000 32.517 32.600 -0.139 0.000 1.302 2 N N 1.199 119.994 118.700 0.157 0.000 2.296 2 N HA 0.290 5.138 4.740 0.179 0.000 0.294 2 N C -0.233 175.453 175.510 0.293 0.000 1.033 2 N CA -1.068 52.102 53.050 0.200 0.000 0.839 2 N CB 3.518 42.065 38.487 0.100 0.000 1.395 2 N HN -0.361 8.165 8.380 0.244 0.000 0.479 3 V N 2.490 122.548 119.914 0.241 0.000 2.515 3 V HA -0.154 4.002 4.120 0.058 0.000 0.250 3 V C 1.165 177.297 176.094 0.064 0.000 1.058 3 V CA 2.993 65.365 62.300 0.119 0.000 1.064 3 V CB -0.013 31.859 31.823 0.081 0.000 0.675 3 V HN 0.622 8.943 8.190 0.217 0.000 0.461 4 T N 0.610 115.204 114.554 0.067 0.000 2.985 4 T HA -0.186 4.183 4.350 0.031 0.000 0.266 4 T C 1.655 176.380 174.700 0.041 0.000 1.076 4 T CA 3.753 65.877 62.100 0.042 0.000 1.135 4 T CB -0.199 68.689 68.868 0.033 0.000 0.890 4 T HN -0.398 8.067 8.240 0.080 -0.177 0.480 5 K N 1.429 121.865 120.400 0.059 0.000 2.057 5 K HA -0.230 4.109 4.320 0.032 0.000 0.206 5 K C 1.728 178.362 176.600 0.056 0.000 1.050 5 K CA 2.103 58.422 56.287 0.053 0.000 0.935 5 K CB -0.651 31.887 32.500 0.063 0.000 0.715 5 K HN -0.156 8.412 8.250 0.078 -0.271 0.439 6 L N 0.953 122.224 121.223 0.080 0.000 1.989 6 L HA -0.395 3.993 4.340 0.081 0.000 0.211 6 L C 1.194 178.078 176.870 0.023 0.000 1.071 6 L CA 3.250 58.124 54.840 0.056 0.000 0.749 6 L CB -0.403 41.646 42.059 -0.017 0.000 0.890 6 L HN -0.057 8.167 8.230 0.109 0.072 0.431 7 N N -1.865 116.843 118.700 0.013 0.000 2.137 7 N HA -0.467 4.275 4.740 0.004 0.000 0.190 7 N C 1.996 177.513 175.510 0.011 0.000 1.017 7 N CA 3.829 56.885 53.050 0.009 0.000 0.859 7 N CB -0.171 38.322 38.487 0.009 0.000 1.002 7 N HN 0.103 8.384 8.380 0.017 0.109 0.428 8 D N 0.682 121.089 120.400 0.013 0.000 2.097 8 D HA -0.262 4.381 4.640 0.005 0.000 0.197 8 D C 2.042 178.343 176.300 0.001 0.000 0.984 8 D CA 3.445 57.449 54.000 0.007 0.000 0.826 8 D CB 0.071 40.874 40.800 0.006 0.000 0.973 8 D HN -0.221 8.057 8.370 0.018 0.103 0.460 9 R N -1.330 119.172 120.500 0.003 0.000 2.152 9 R HA -0.210 4.120 4.340 -0.015 0.000 0.232 9 R C 3.036 179.335 176.300 -0.002 0.000 1.117 9 R CA 2.271 58.368 56.100 -0.006 0.000 0.981 9 R CB -0.549 29.746 30.300 -0.008 0.000 0.870 9 R HN -0.028 8.249 8.270 0.011 0.000 0.451 10 I N 0.323 120.899 120.570 0.009 0.000 2.233 10 I HA -0.517 3.664 4.170 0.018 0.000 0.243 10 I C 1.247 177.371 176.117 0.012 0.000 1.093 10 I CA 4.142 65.451 61.300 0.015 0.000 1.380 10 I CB -0.379 37.631 38.000 0.018 0.000 1.067 10 I HN 0.006 8.114 8.210 0.011 0.108 0.413 11 E N 0.589 120.794 120.200 0.008 0.000 2.058 11 E HA -0.450 3.907 4.350 0.012 0.000 0.194 11 E C 2.219 178.820 176.600 0.002 0.000 0.997 11 E CA 3.620 60.024 56.400 0.007 0.000 0.801 11 E CB -0.084 29.619 29.700 0.004 0.000 0.746 11 E HN -0.054 8.235 8.360 0.007 0.076 0.450 12 A N -1.609 121.206 122.820 -0.008 0.000 1.969 12 A HA -0.235 4.072 4.320 -0.021 0.000 0.218 12 A C 1.833 179.401 177.584 -0.027 0.000 1.169 12 A CA 3.410 55.434 52.037 -0.022 0.000 0.635 12 A CB -0.605 18.376 19.000 -0.032 0.000 0.810 12 A HN 0.296 8.441 8.150 -0.008 0.000 0.445 13 K N -1.877 118.511 120.400 -0.021 0.000 2.116 13 K HA -0.194 4.087 4.320 -0.065 0.000 0.203 13 K C 2.184 178.788 176.600 0.007 0.000 1.052 13 K CA 2.077 58.348 56.287 -0.028 0.000 0.952 13 K CB -0.476 32.014 32.500 -0.016 0.000 0.729 13 K HN -0.706 7.395 8.250 -0.011 0.142 0.446 14 K N -0.235 120.181 120.400 0.027 0.000 2.020 14 K HA -0.431 3.931 4.320 0.069 0.000 0.212 14 K C 2.490 179.122 176.600 0.053 0.000 1.050 14 K CA 3.878 60.194 56.287 0.048 0.000 0.929 14 K CB -0.210 32.313 32.500 0.038 0.000 0.714 14 K HN 0.289 8.445 8.250 0.020 0.107 0.443 15 K N -2.242 118.179 120.400 0.034 0.000 2.057 15 K HA -0.278 4.076 4.320 0.056 0.000 0.207 15 K C 2.473 179.110 176.600 0.062 0.000 1.049 15 K CA 2.632 58.944 56.287 0.041 0.000 0.931 15 K CB -0.574 31.934 32.500 0.013 0.000 0.714 15 K HN -0.393 7.868 8.250 0.019 0.000 0.440 16 E N 0.210 120.422 120.200 0.021 0.000 2.077 16 E HA -0.285 4.076 4.350 0.019 0.000 0.193 16 E C 2.310 178.969 176.600 0.098 0.000 0.989 16 E CA 2.916 59.325 56.400 0.015 0.000 0.800 16 E CB 0.053 29.698 29.700 -0.092 0.000 0.746 16 E HN -0.311 8.047 8.360 -0.005 0.000 0.452 17 L N -0.007 121.267 121.223 0.085 0.000 2.017 17 L HA -0.299 4.148 4.340 0.177 0.000 0.208 17 L C 2.076 179.068 176.870 0.203 0.000 1.073 17 L CA 3.076 58.012 54.840 0.161 0.000 0.745 17 L CB -0.545 41.617 42.059 0.172 0.000 0.894 17 L HN 0.130 8.282 8.230 0.051 0.108 0.432 18 I N -2.233 118.437 120.570 0.166 0.000 2.208 18 I HA -0.630 3.623 4.170 0.138 0.000 0.245 18 I C 1.888 178.105 176.117 0.167 0.000 1.097 18 I CA 4.454 65.842 61.300 0.148 0.000 1.363 18 I CB -0.346 37.719 38.000 0.108 0.000 1.051 18 I HN 0.057 8.348 8.210 0.135 0.000 0.413 19 Y N -0.039 120.303 120.300 0.070 0.000 2.224 19 Y HA -0.428 4.153 4.550 0.051 0.000 0.289 19 Y C 1.578 177.547 175.900 0.115 0.000 1.146 19 Y CA 4.068 62.208 58.100 0.067 0.000 1.182 19 Y CB 0.183 38.669 38.460 0.044 0.000 0.983 19 Y HN -0.604 7.841 8.280 0.288 0.008 0.524 20 L N -2.502 118.867 121.223 0.244 0.000 2.156 20 L HA -0.338 4.199 4.340 0.328 0.000 0.208 20 L C 2.036 179.062 176.870 0.260 0.000 1.095 20 L CA 2.934 57.958 54.840 0.306 0.000 0.770 20 L CB -0.339 41.936 42.059 0.360 0.000 0.914 20 L HN -0.262 8.048 8.230 0.305 0.103 0.439 21 V N 0.176 120.213 119.914 0.206 0.000 2.407 21 V HA -0.499 3.773 4.120 0.254 0.000 0.248 21 V C 2.478 178.619 176.094 0.079 0.000 1.055 21 V CA 4.161 66.578 62.300 0.195 0.000 1.049 21 V CB -1.154 30.794 31.823 0.209 0.000 0.662 21 V HN 0.135 8.344 8.190 0.208 0.106 0.455 22 E N -0.940 119.253 120.200 -0.013 0.000 2.072 22 E HA -0.227 4.089 4.350 -0.055 0.000 0.191 22 E C 2.097 178.595 176.600 -0.170 0.000 0.985 22 E CA 2.517 58.856 56.400 -0.100 0.000 0.801 22 E CB -0.511 29.090 29.700 -0.165 0.000 0.750 22 E HN -0.646 7.605 8.360 -0.007 0.104 0.452 23 K N -2.961 117.285 120.400 -0.256 0.000 2.137 23 K HA -0.116 3.991 4.320 -0.355 0.000 0.202 23 K C 1.883 178.200 176.600 -0.472 0.000 1.052 23 K CA 2.261 58.300 56.287 -0.414 0.000 0.961 23 K CB 1.031 33.172 32.500 -0.599 0.000 0.741 23 K HN -0.624 7.482 8.250 -0.240 0.000 0.452 24 Y N -4.030 116.191 120.300 -0.132 0.000 2.559 24 Y HA -0.029 4.375 4.550 -0.245 0.000 0.279 24 Y C -0.221 175.635 175.900 -0.073 0.000 1.117 24 Y CA 0.688 58.672 58.100 -0.192 0.000 1.263 24 Y CB 1.580 39.835 38.460 -0.342 0.000 1.230 24 Y HN -0.111 8.104 8.280 0.077 0.111 0.528 25 G N -2.871 106.029 108.800 0.168 0.000 2.617 25 G HA2 -0.201 3.835 3.960 0.127 0.000 0.686 25 G HA3 -0.201 3.954 3.960 0.143 -0.110 0.686 25 G C -0.111 174.930 174.900 0.235 0.000 1.214 25 G CA -0.596 44.603 45.100 0.165 0.000 0.796 25 G HN -0.840 7.473 8.290 0.185 0.088 0.654 26 F N -0.115 119.882 119.950 0.078 0.000 2.558 26 F HA -0.086 4.499 4.527 0.097 0.000 0.298 26 F C -0.408 175.424 175.800 0.053 0.000 1.119 26 F CA 1.244 59.288 58.000 0.073 0.000 1.451 26 F CB 0.664 39.695 39.000 0.051 0.000 1.091 26 F HN 0.452 8.943 8.300 0.318 0.000 0.563 27 T N -2.537 112.056 114.554 0.064 0.000 3.129 27 T HA -0.166 4.128 4.350 -0.093 0.000 0.251 27 T C -0.348 174.273 174.700 -0.131 0.000 1.117 27 T CA 0.856 62.931 62.100 -0.041 0.000 1.034 27 T CB -0.337 68.542 68.868 0.019 0.000 0.968 27 T HN -0.502 7.781 8.240 0.147 0.046 0.526 28 H N 2.836 121.798 119.070 -0.179 0.000 2.683 28 H HA -0.079 4.247 4.556 -0.383 0.000 0.339 28 H C 0.941 176.101 175.328 -0.280 0.000 1.081 28 H CA 0.086 55.986 56.048 -0.247 0.000 1.432 28 H CB 1.724 31.440 29.762 -0.077 0.000 1.462 28 H HN -0.776 7.357 8.280 0.068 0.188 0.557 29 H N 6.786 125.400 119.070 -0.759 0.000 2.321 29 H HA -0.404 3.913 4.556 -0.398 0.000 0.295 29 H C 2.042 177.015 175.328 -0.592 0.000 1.102 29 H CA 4.219 59.915 56.048 -0.586 0.000 1.266 29 H CB 0.142 29.593 29.762 -0.519 0.000 1.363 29 H HN 0.700 8.099 8.280 -1.468 0.000 0.492 30 K N -0.770 119.250 120.400 -0.632 0.000 2.057 30 K HA -0.239 3.652 4.320 -0.714 0.000 0.206 30 K C 2.088 178.382 176.600 -0.511 0.000 1.050 30 K CA 2.922 58.858 56.287 -0.586 0.000 0.935 30 K CB -0.095 32.191 32.500 -0.357 0.000 0.715 30 K HN -0.566 6.965 8.250 -1.198 0.000 0.439 31 V N 0.392 120.219 119.914 -0.145 0.000 2.427 31 V HA -0.411 3.861 4.120 0.252 0.000 0.248 31 V C 1.835 177.817 176.094 -0.187 0.000 1.051 31 V CA 3.913 66.216 62.300 0.005 0.000 1.048 31 V CB -0.370 31.495 31.823 0.070 0.000 0.666 31 V HN -0.626 7.433 8.190 -0.082 0.082 0.456 32 I N 0.051 120.422 120.570 -0.332 0.000 2.179 32 I HA -0.601 3.289 4.170 -0.467 0.000 0.242 32 I C 2.008 177.994 176.117 -0.217 0.000 1.088 32 I CA 4.662 65.757 61.300 -0.342 0.000 1.357 32 I CB -0.604 37.222 38.000 -0.291 0.000 1.051 32 I HN 0.210 8.223 8.210 -0.327 0.000 0.409 33 S N 0.931 116.467 115.700 -0.274 0.000 2.382 33 S HA -0.253 4.287 4.470 -0.162 -0.168 0.228 33 S C 2.548 177.054 174.600 -0.158 0.000 1.027 33 S CA 3.514 61.560 58.200 -0.255 0.000 0.991 33 S CB -0.206 62.779 63.200 -0.358 0.000 0.823 33 S HN 0.107 8.214 8.310 -0.338 0.000 0.469 34 F N 2.047 121.971 119.950 -0.044 0.000 2.234 34 F HA -0.101 4.422 4.527 -0.006 0.000 0.299 34 F C 2.062 177.869 175.800 0.011 0.000 1.087 34 F CA 2.184 60.178 58.000 -0.009 0.000 1.340 34 F CB -1.063 37.942 39.000 0.007 0.000 1.031 34 F HN 0.400 8.346 8.300 -0.413 0.107 0.500 35 S N 0.523 116.319 115.700 0.159 0.000 2.382 35 S HA -0.335 4.244 4.470 0.182 0.000 0.228 35 S C 2.178 176.836 174.600 0.097 0.000 1.027 35 S CA 4.473 62.755 58.200 0.137 0.000 0.991 35 S CB -0.453 62.813 63.200 0.111 0.000 0.823 35 S HN 0.090 8.355 8.310 0.082 0.094 0.469 36 Q N 0.975 120.804 119.800 0.049 0.000 2.119 36 Q HA -0.338 4.026 4.340 0.040 0.000 0.201 36 Q C 2.151 178.186 176.000 0.059 0.000 0.972 36 Q CA 3.215 59.040 55.803 0.037 0.000 0.847 36 Q CB -0.181 28.557 28.738 -0.001 0.000 0.903 36 Q HN -0.158 8.035 8.270 0.014 0.086 0.433 37 E N 0.596 120.847 120.200 0.086 0.000 2.072 37 E HA -0.319 4.079 4.350 0.080 0.000 0.191 37 E C 2.128 178.785 176.600 0.095 0.000 0.985 37 E CA 2.991 59.453 56.400 0.102 0.000 0.801 37 E CB 0.032 29.830 29.700 0.163 0.000 0.750 37 E HN -0.431 7.888 8.360 0.095 0.098 0.452 38 L N -0.661 120.626 121.223 0.107 0.000 2.046 38 L HA -0.344 4.040 4.340 0.073 0.000 0.208 38 L C 1.491 178.404 176.870 0.071 0.000 1.077 38 L CA 3.051 57.943 54.840 0.088 0.000 0.747 38 L CB -0.143 41.979 42.059 0.105 0.000 0.896 38 L HN 0.237 8.436 8.230 0.134 0.111 0.432 39 D N -1.324 119.120 120.400 0.073 0.000 2.117 39 D HA -0.385 4.289 4.640 0.056 0.000 0.197 39 D C 1.963 178.291 176.300 0.047 0.000 0.987 39 D CA 3.773 57.808 54.000 0.058 0.000 0.829 39 D CB 0.050 40.885 40.800 0.058 0.000 0.961 39 D HN 0.061 8.374 8.370 0.084 0.107 0.460 40 R N -0.652 119.879 120.500 0.052 0.000 2.083 40 R HA -0.298 4.066 4.340 0.041 0.000 0.237 40 R C 2.482 178.812 176.300 0.049 0.000 1.137 40 R CA 3.241 59.371 56.100 0.050 0.000 0.951 40 R CB -0.112 30.224 30.300 0.059 0.000 0.851 40 R HN -0.320 7.886 8.270 0.059 0.100 0.434 41 L N -1.976 119.280 121.223 0.056 0.000 2.156 41 L HA -0.185 4.192 4.340 0.061 0.000 0.208 41 L C 1.881 178.765 176.870 0.023 0.000 1.095 41 L CA 2.975 57.846 54.840 0.051 0.000 0.770 41 L CB -0.283 41.811 42.059 0.058 0.000 0.914 41 L HN -0.463 7.803 8.230 0.061 0.000 0.439 42 L N -0.759 120.480 121.223 0.027 0.000 2.046 42 L HA -0.478 3.869 4.340 0.011 0.000 0.208 42 L C 1.606 178.481 176.870 0.009 0.000 1.077 42 L CA 3.197 58.048 54.840 0.018 0.000 0.747 42 L CB -0.419 41.657 42.059 0.028 0.000 0.896 42 L HN 0.058 8.241 8.230 0.038 0.070 0.432 43 N N -0.763 117.945 118.700 0.014 0.000 2.166 43 N HA -0.311 4.434 4.740 0.008 0.000 0.186 43 N C 2.012 177.517 175.510 -0.007 0.000 1.019 43 N CA 3.264 56.319 53.050 0.008 0.000 0.856 43 N CB 0.240 38.736 38.487 0.016 0.000 0.993 43 N HN 0.170 8.452 8.380 0.023 0.112 0.426 44 L N -0.901 120.312 121.223 -0.016 0.000 2.042 44 L HA -0.346 3.964 4.340 -0.049 0.000 0.210 44 L C 2.266 179.092 176.870 -0.075 0.000 1.076 44 L CA 3.038 57.844 54.840 -0.056 0.000 0.749 44 L CB -0.348 41.660 42.059 -0.085 0.000 0.893 44 L HN -0.245 7.876 8.230 -0.001 0.108 0.432 45 L N -2.059 119.129 121.223 -0.058 0.000 2.012 45 L HA -0.439 3.856 4.340 -0.074 0.000 0.210 45 L C 2.357 179.210 176.870 -0.029 0.000 1.073 45 L CA 3.184 57.994 54.840 -0.050 0.000 0.748 45 L CB -0.573 41.468 42.059 -0.028 0.000 0.891 45 L HN -0.791 7.320 8.230 -0.041 0.094 0.431 46 I N -2.281 118.279 120.570 -0.017 0.000 2.252 46 I HA -0.566 3.600 4.170 -0.006 0.000 0.245 46 I C 1.981 178.093 176.117 -0.008 0.000 1.102 46 I CA 3.891 65.186 61.300 -0.008 0.000 1.385 46 I CB -0.351 37.648 38.000 -0.002 0.000 1.064 46 I HN -0.777 7.349 8.210 -0.016 0.075 0.414 47 E N 0.837 121.030 120.200 -0.012 0.000 2.031 47 E HA -0.330 4.018 4.350 -0.002 0.000 0.193 47 E C 2.748 179.345 176.600 -0.005 0.000 0.994 47 E CA 3.533 59.929 56.400 -0.008 0.000 0.800 47 E CB 0.149 29.843 29.700 -0.009 0.000 0.752 47 E HN 0.131 8.371 8.360 -0.016 0.111 0.447 48 L N -2.307 118.908 121.223 -0.014 0.000 2.156 48 L HA -0.193 4.158 4.340 0.017 0.000 0.208 48 L C 2.373 179.250 176.870 0.010 0.000 1.095 48 L CA 2.459 57.303 54.840 0.006 0.000 0.770 48 L CB -0.941 41.127 42.059 0.014 0.000 0.914 48 L HN 0.269 8.480 8.230 -0.032 0.000 0.439 49 K N -1.324 119.076 120.400 0.000 0.000 2.217 49 K HA -0.235 4.090 4.320 0.009 0.000 0.202 49 K C 2.040 178.641 176.600 0.002 0.000 1.051 49 K CA 3.125 59.413 56.287 0.003 0.000 0.952 49 K CB -0.260 32.240 32.500 -0.000 0.000 0.736 49 K HN -0.433 7.812 8.250 -0.009 0.000 0.453 50 T N -1.920 112.634 114.554 0.000 0.000 3.023 50 T HA -0.151 4.199 4.350 -0.001 0.000 0.266 50 T C 0.558 175.258 174.700 -0.001 0.000 1.093 50 T CA 2.248 64.348 62.100 -0.000 0.000 1.129 50 T CB 0.152 69.020 68.868 0.000 0.000 0.899 50 T HN -0.168 7.960 8.240 -0.001 0.111 0.491 51 K N -0.732 119.669 120.400 0.001 0.000 2.102 51 K HA -0.030 4.288 4.320 -0.003 0.000 0.206 51 K C 1.314 177.909 176.600 -0.007 0.000 1.031 51 K CA 1.327 57.614 56.287 -0.001 0.000 0.962 51 K CB 0.830 33.334 32.500 0.006 0.000 0.811 51 K HN -0.842 7.272 8.250 0.004 0.138 0.453 52 K N -6.654 113.745 120.400 -0.001 0.000 3.491 52 K HA -0.458 3.902 4.320 0.009 -0.035 0.287 52 K C -0.318 176.264 176.600 -0.030 0.000 1.087 52 K CA 2.433 58.717 56.287 -0.005 0.000 1.067 52 K CB -2.126 30.372 32.500 -0.003 0.000 1.447 52 K HN 0.533 8.683 8.250 0.008 0.105 0.412 53 K N -3.017 117.357 120.400 -0.043 0.000 2.476 53 K HA -0.097 4.168 4.320 -0.091 0.000 0.196 53 K C 0.148 176.672 176.600 -0.127 0.000 1.025 53 K CA 0.271 56.511 56.287 -0.080 0.000 1.138 53 K CB 0.097 32.561 32.500 -0.060 0.000 0.860 53 K HN -0.055 7.996 8.250 -0.030 0.182 0.515 54 R N -1.602 118.840 120.500 -0.096 0.000 2.670 54 R HA 0.249 4.476 4.340 -0.187 0.000 0.289 54 R C 0.691 176.953 176.300 -0.063 0.000 0.965 54 R CA -1.576 54.467 56.100 -0.096 0.000 0.899 54 R CB 2.002 32.306 30.300 0.006 0.000 1.173 54 R HN -0.450 7.665 8.270 -0.055 0.122 0.456 55 Y N 2.692 123.016 120.300 0.040 0.000 2.298 55 Y HA -0.426 4.150 4.550 0.044 0.000 0.287 55 Y C 1.677 177.628 175.900 0.086 0.000 1.164 55 Y CA 3.555 61.691 58.100 0.060 0.000 1.229 55 Y CB -0.963 37.541 38.460 0.073 0.000 0.977 55 Y HN 0.700 8.841 8.280 -0.233 0.000 0.538 56 S N -0.484 115.349 115.700 0.222 0.000 2.440 56 S HA -0.321 4.359 4.470 0.142 -0.125 0.240 56 S C 1.827 176.524 174.600 0.162 0.000 1.014 56 S CA 3.145 61.438 58.200 0.154 0.000 0.980 56 S CB -0.812 62.456 63.200 0.112 0.000 0.775 56 S HN 0.168 8.578 8.310 0.214 0.029 0.499 57 L N 0.304 121.615 121.223 0.148 0.000 2.191 57 L HA -0.218 4.232 4.340 0.184 0.000 0.212 57 L C 1.336 178.354 176.870 0.247 0.000 1.103 57 L CA 2.620 57.563 54.840 0.172 0.000 0.769 57 L CB -0.112 42.002 42.059 0.092 0.000 0.908 57 L HN -0.166 7.965 8.230 0.116 0.168 0.438 58 L N -3.167 118.159 121.223 0.172 0.000 2.356 58 L HA 0.015 4.420 4.340 0.108 0.000 0.193 58 L C 1.424 178.221 176.870 -0.121 0.000 1.087 58 L CA 1.750 56.659 54.840 0.116 0.000 0.817 58 L CB 0.985 43.188 42.059 0.239 0.000 1.035 58 L HN -0.067 8.121 8.230 0.178 0.149 0.482 59 E N -1.356 118.879 120.200 0.058 0.000 2.261 59 E HA 0.083 4.382 4.350 -0.229 -0.087 0.308 59 E C 0.823 177.375 176.600 -0.080 0.000 1.400 59 E CA -0.632 55.722 56.400 -0.076 0.000 1.542 59 E CB -2.213 27.493 29.700 0.010 0.000 1.369 59 E HN 0.167 8.552 8.360 0.219 0.106 0.493 60 H N -2.067 117.004 119.070 0.003 0.000 2.497 60 H HA 0.084 4.580 4.556 -0.100 0.000 0.282 60 H C -0.220 174.939 175.328 -0.282 0.000 1.003 60 H CA 0.936 56.891 56.048 -0.156 0.000 1.307 60 H CB 0.574 30.197 29.762 -0.232 0.000 1.437 60 H HN 0.088 7.748 8.280 -0.882 0.091 0.544 61 H N -1.635 117.465 119.070 0.050 0.000 2.966 61 H HA 0.086 4.699 4.556 0.093 0.000 0.347 61 H C -1.975 173.364 175.328 0.018 0.000 1.048 61 H CA -0.548 55.553 56.048 0.088 0.000 1.295 61 H CB 2.511 32.377 29.762 0.173 0.000 1.744 61 H HN -0.527 7.544 8.280 -0.300 0.030 0.513 62 H N 1.731 120.798 119.070 -0.005 0.000 4.532 62 H HA -0.319 4.107 4.556 -0.216 0.000 0.283 62 H C -2.371 172.788 175.328 -0.282 0.000 0.624 62 H CA 0.014 55.948 56.048 -0.190 0.000 0.773 62 H CB 0.456 30.095 29.762 -0.206 0.000 1.072 62 H HN 0.394 8.771 8.280 0.161 0.000 0.316 63 H N 0.612 119.309 119.070 -0.621 0.000 2.616 63 H HA 0.541 4.830 4.556 -0.444 0.000 0.353 63 H C -1.053 173.847 175.328 -0.714 0.000 1.170 63 H CA -2.099 53.632 56.048 -0.529 0.000 1.212 63 H CB 1.698 31.299 29.762 -0.267 0.000 1.653 63 H HN 0.241 7.744 8.280 -1.295 0.000 0.537 64 H N 0.000 119.030 119.070 -0.066 0.000 2.539 64 H HA 0.000 4.484 4.556 -0.120 0.000 0.296 64 H CA 0.000 56.011 56.048 -0.062 0.000 1.023 64 H CB 0.000 29.737 29.762 -0.041 0.000 1.292 64 H HN 0.000 8.475 8.280 -0.037 -0.217 0.496