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 1ajy_1_B DATA FIRST_RESID 30 DATA SEQUENCE MSVACLSCRK RHIKCPGGNP CQKCVTSNAI CEYLEPSKKI VVSTKYLQQL DATA SEQUENCE QKDLNDKTEE NNRLKALLLE R 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 30 M HA 0.000 4.442 4.480 -0.063 0.000 0.000 30 M C 0.000 176.253 176.300 -0.079 0.000 0.000 30 M CA 0.000 55.263 55.300 -0.061 0.000 0.000 30 M CB 0.000 32.571 32.600 -0.048 0.000 0.000 31 S N 3.704 119.355 115.700 -0.081 0.000 4.120 31 S HA 0.039 4.458 4.470 -0.085 0.000 0.215 31 S C -0.333 174.199 174.600 -0.113 0.000 1.347 31 S CA -0.593 57.552 58.200 -0.093 0.000 0.889 31 S CB -0.876 62.268 63.200 -0.093 0.000 1.585 31 S HN -0.101 8.164 8.310 -0.075 0.000 0.447 32 V N 4.988 124.822 119.914 -0.134 0.000 2.843 32 V HA -0.168 3.880 4.120 -0.121 0.000 0.305 32 V C -1.019 174.994 176.094 -0.135 0.000 1.065 32 V CA 0.176 62.379 62.300 -0.162 0.000 1.116 32 V CB 0.304 31.970 31.823 -0.262 0.000 0.968 32 V HN -0.448 7.611 8.190 -0.137 0.048 0.487 33 A N 5.149 127.949 122.820 -0.034 0.000 2.594 33 A HA 0.288 4.695 4.320 0.145 0.000 0.291 33 A C -1.096 176.677 177.584 0.314 0.000 1.105 33 A CA -1.026 51.082 52.037 0.118 0.000 0.694 33 A CB 2.541 21.563 19.000 0.036 0.000 1.291 33 A HN 0.016 8.153 8.150 -0.022 0.000 0.410 34 C N -1.398 118.114 119.300 0.355 0.000 2.832 34 C HA 0.135 4.876 4.460 0.173 -0.177 0.299 34 C C 2.062 177.110 174.990 0.098 0.000 1.440 34 C CA 0.182 59.300 59.018 0.168 0.000 2.191 34 C CB 0.246 27.982 27.740 -0.008 0.000 2.243 34 C HN 0.488 8.896 8.230 0.297 0.000 0.720 35 L N 0.135 121.381 121.223 0.038 0.000 2.141 35 L HA -0.298 4.075 4.340 0.055 0.000 0.209 35 L C 2.272 179.164 176.870 0.037 0.000 1.094 35 L CA 3.822 58.685 54.840 0.038 0.000 0.763 35 L CB 0.039 42.106 42.059 0.012 0.000 0.908 35 L HN 0.662 8.886 8.230 -0.010 0.000 0.437 36 S N -0.371 115.344 115.700 0.024 0.000 2.357 36 S HA -0.230 4.255 4.470 0.025 0.000 0.221 36 S C 1.747 176.374 174.600 0.045 0.000 1.031 36 S CA 4.373 62.589 58.200 0.026 0.000 0.982 36 S CB -0.339 62.867 63.200 0.010 0.000 0.853 36 S HN 0.096 8.394 8.310 0.009 0.017 0.458 37 C N 0.758 120.089 119.300 0.052 0.000 2.432 37 C HA -0.095 4.399 4.460 0.056 0.000 0.280 37 C C 2.094 177.128 174.990 0.074 0.000 1.353 37 C CA 2.447 61.501 59.018 0.061 0.000 1.766 37 C CB -2.017 25.763 27.740 0.067 0.000 1.924 37 C HN 0.359 8.618 8.230 0.049 0.000 0.509 38 R N 0.868 121.416 120.500 0.081 0.000 2.093 38 R HA -0.178 4.206 4.340 0.073 0.000 0.224 38 R C 2.390 178.795 176.300 0.175 0.000 1.101 38 R CA 2.350 58.514 56.100 0.107 0.000 0.979 38 R CB -0.712 29.639 30.300 0.085 0.000 0.877 38 R HN 0.246 8.436 8.270 0.075 0.125 0.441 39 K N -0.117 120.348 120.400 0.109 0.000 2.097 39 K HA -0.188 4.177 4.320 0.075 0.000 0.206 39 K C 1.382 178.031 176.600 0.083 0.000 1.049 39 K CA 2.543 58.879 56.287 0.081 0.000 0.933 39 K CB 0.073 32.601 32.500 0.047 0.000 0.717 39 K HN -0.502 7.797 8.250 0.082 0.000 0.442 40 R N -5.413 115.146 120.500 0.097 0.000 2.393 40 R HA 0.133 4.502 4.340 0.048 0.000 0.244 40 R C -1.526 174.885 176.300 0.184 0.000 0.920 40 R CA -0.864 55.288 56.100 0.088 0.000 1.076 40 R CB 0.112 30.447 30.300 0.059 0.000 1.119 40 R HN -0.796 7.524 8.270 0.094 0.007 0.524 41 H N -1.815 117.264 119.070 0.014 0.000 2.680 41 H HA -0.342 4.231 4.556 0.016 -0.007 0.328 41 H C -1.469 173.868 175.328 0.014 0.000 1.139 41 H CA 0.612 56.669 56.048 0.014 0.000 1.124 41 H CB -2.162 27.606 29.762 0.009 0.000 1.584 41 H HN -0.681 7.563 8.280 0.290 0.209 0.410 42 I N -1.406 119.206 120.570 0.069 0.000 2.488 42 I HA 0.090 4.289 4.170 0.048 0.000 0.299 42 I C 0.215 176.337 176.117 0.009 0.000 0.984 42 I CA -0.713 60.612 61.300 0.041 0.000 1.250 42 I CB 1.575 39.601 38.000 0.044 0.000 1.389 42 I HN 0.416 8.524 8.210 0.066 0.142 0.488 43 K N 6.045 126.449 120.400 0.007 0.000 2.083 43 K HA -0.031 4.275 4.320 -0.024 0.000 0.246 43 K C -0.836 175.768 176.600 0.006 0.000 1.160 43 K CA -0.222 56.062 56.287 -0.006 0.000 1.060 43 K CB -2.021 30.478 32.500 -0.002 0.000 1.417 43 K HN 0.164 8.424 8.250 0.016 0.000 0.329 44 C N 5.354 124.662 119.300 0.013 0.000 2.611 44 C HA -0.107 4.384 4.460 0.051 0.000 0.416 44 C C -1.279 173.727 174.990 0.027 0.000 1.366 44 C CA -0.929 58.114 59.018 0.042 0.000 1.761 44 C CB -1.028 26.759 27.740 0.079 0.000 2.619 44 C HN -0.016 8.193 8.230 0.003 0.023 0.606 45 P HA -0.063 4.364 4.420 0.012 0.000 0.208 45 P C -0.556 176.756 177.300 0.020 0.000 1.200 45 P CA 0.876 63.990 63.100 0.024 0.000 0.924 45 P CB 0.839 32.556 31.700 0.029 0.000 0.774 46 G N -0.799 108.028 108.800 0.044 0.000 2.315 46 G HA2 -0.040 3.930 3.960 0.018 0.000 0.197 46 G HA3 -0.040 3.921 3.960 0.003 0.000 0.197 46 G C -1.385 173.553 174.900 0.064 0.000 2.750 46 G CA -0.222 44.897 45.100 0.032 0.000 0.960 46 G HN -0.124 8.206 8.290 0.067 0.000 0.557 47 G N 0.046 108.926 108.800 0.133 0.000 2.488 47 G HA2 -0.037 3.979 3.960 0.094 0.000 0.301 47 G HA3 -0.037 3.971 3.960 0.081 0.000 0.301 47 G C -3.491 171.516 174.900 0.179 0.000 1.339 47 G CA 0.442 45.614 45.100 0.120 0.000 0.803 47 G HN -0.299 8.118 8.290 0.213 0.000 0.482 48 N N -1.152 117.607 118.700 0.099 0.000 2.571 48 N HA 0.270 5.054 4.740 -0.006 -0.048 0.286 48 N C -1.916 173.595 175.510 0.001 0.000 1.138 48 N CA -0.904 52.173 53.050 0.045 0.000 0.859 48 N CB 1.508 40.047 38.487 0.086 0.000 1.414 48 N HN -0.097 8.324 8.380 0.070 0.000 0.529 49 P HA 0.290 4.634 4.420 -0.127 0.000 0.272 49 P C -0.152 177.141 177.300 -0.011 0.000 1.230 49 P CA -0.596 62.468 63.100 -0.061 0.000 0.788 49 P CB 1.326 32.991 31.700 -0.058 0.000 0.949 50 C N -0.561 118.734 119.300 -0.008 0.000 1.864 50 C HA -0.132 4.385 4.460 0.099 0.002 0.210 50 C C -0.250 174.758 174.990 0.031 0.000 3.043 50 C CA 0.278 59.334 59.018 0.063 0.000 1.754 50 C CB 0.285 28.093 27.740 0.113 0.000 1.944 50 C HN 0.318 8.498 8.230 -0.083 0.000 0.348 51 Q N -0.043 119.777 119.800 0.033 0.000 2.485 51 Q HA -0.031 4.316 4.340 0.011 0.000 0.228 51 Q C 1.594 177.604 176.000 0.015 0.000 0.763 51 Q CA 1.934 57.748 55.803 0.019 0.000 0.959 51 Q CB 1.908 30.659 28.738 0.021 0.000 1.314 51 Q HN 0.430 8.728 8.270 0.047 0.000 0.508 52 K N 0.398 120.811 120.400 0.023 0.000 2.211 52 K HA -0.255 4.075 4.320 0.016 0.000 0.204 52 K C 1.357 177.964 176.600 0.013 0.000 1.047 52 K CA 3.018 59.317 56.287 0.019 0.000 0.935 52 K CB -0.557 31.959 32.500 0.027 0.000 0.728 52 K HN 0.303 8.572 8.250 0.032 0.000 0.452 53 C N -1.310 117.995 119.300 0.007 0.000 2.525 53 C HA 0.050 4.510 4.460 0.000 0.000 0.291 53 C C 2.063 177.048 174.990 -0.009 0.000 1.351 53 C CA 3.226 62.242 59.018 -0.004 0.000 1.771 53 C CB -0.954 26.776 27.740 -0.016 0.000 2.177 53 C HN -0.530 7.672 8.230 0.010 0.034 0.510 54 V N -0.102 119.806 119.914 -0.010 0.000 2.490 54 V HA -0.296 3.814 4.120 -0.017 0.000 0.250 54 V C 1.937 178.028 176.094 -0.005 0.000 1.061 54 V CA 2.693 64.986 62.300 -0.011 0.000 1.064 54 V CB -0.896 30.921 31.823 -0.010 0.000 0.670 54 V HN 0.004 8.189 8.190 -0.008 0.000 0.461 55 T N -1.729 112.824 114.554 -0.001 0.000 2.896 55 T HA -0.137 4.213 4.350 0.000 0.000 0.263 55 T C 0.652 175.352 174.700 0.001 0.000 1.050 55 T CA 2.173 64.273 62.100 0.001 0.000 1.140 55 T CB 0.380 69.251 68.868 0.004 0.000 0.877 55 T HN 0.016 8.135 8.240 0.001 0.122 0.457 56 S N 1.151 116.852 115.700 0.001 0.000 2.288 56 S HA -0.072 4.399 4.470 0.002 0.000 0.198 56 S C -0.389 174.210 174.600 -0.002 0.000 1.021 56 S CA 1.673 59.873 58.200 0.001 0.000 0.973 56 S CB 1.028 64.230 63.200 0.003 0.000 0.946 56 S HN -0.395 7.819 8.310 0.001 0.097 0.470 57 N N -3.897 114.800 118.700 -0.004 0.000 3.503 57 N HA -0.033 4.702 4.740 -0.008 0.000 0.145 57 N C -1.860 173.644 175.510 -0.010 0.000 1.029 57 N CA 0.287 53.333 53.050 -0.007 0.000 2.824 57 N CB -0.892 37.592 38.487 -0.005 0.000 1.282 57 N HN -0.349 8.029 8.380 -0.004 0.000 0.780 58 A N -0.368 122.445 122.820 -0.013 0.000 2.384 58 A HA 0.406 4.717 4.320 -0.015 0.000 0.312 58 A C -1.496 176.070 177.584 -0.031 0.000 1.113 58 A CA -1.181 50.846 52.037 -0.017 0.000 0.779 58 A CB 2.803 21.796 19.000 -0.011 0.000 1.307 58 A HN -0.351 7.688 8.150 -0.012 0.104 0.436 59 I N -0.887 119.660 120.570 -0.038 0.000 2.474 59 I HA -0.027 4.109 4.170 -0.058 0.000 0.287 59 I C -0.288 175.773 176.117 -0.093 0.000 1.048 59 I CA -0.117 61.147 61.300 -0.059 0.000 1.383 59 I CB 0.835 38.803 38.000 -0.053 0.000 1.412 59 I HN 0.096 8.287 8.210 -0.031 0.000 0.531 60 C N 7.324 126.544 119.300 -0.134 0.000 2.239 60 C HA 0.144 4.469 4.460 -0.224 0.000 0.323 60 C C -1.243 173.518 174.990 -0.383 0.000 1.205 60 C CA -0.879 57.994 59.018 -0.242 0.000 1.584 60 C CB -1.757 25.862 27.740 -0.202 0.000 2.201 60 C HN 0.504 8.665 8.230 -0.115 0.000 0.475 61 E N 2.762 122.687 120.200 -0.458 0.000 2.356 61 E HA 0.255 4.332 4.350 -0.456 0.000 0.275 61 E C -1.624 174.704 176.600 -0.453 0.000 0.904 61 E CA -0.530 55.611 56.400 -0.433 0.000 0.757 61 E CB 4.754 34.347 29.700 -0.179 0.000 1.232 61 E HN 0.369 8.507 8.360 -0.369 0.000 0.442 62 Y N 0.415 120.713 120.300 -0.004 0.000 2.685 62 Y HA 0.159 4.706 4.550 -0.006 0.000 0.339 62 Y C -1.132 174.766 175.900 -0.004 0.000 0.961 62 Y CA -1.077 57.019 58.100 -0.005 0.000 1.330 62 Y CB -0.277 38.179 38.460 -0.007 0.000 1.269 62 Y HN 0.290 8.482 8.280 -0.148 0.000 0.566 63 L N 1.673 122.960 121.223 0.105 0.000 2.365 63 L HA 0.276 4.660 4.340 0.073 0.000 0.273 63 L C -0.525 176.373 176.870 0.047 0.000 1.000 63 L CA -0.167 54.712 54.840 0.064 0.000 0.819 63 L CB 1.992 44.071 42.059 0.032 0.000 1.284 63 L HN -0.455 7.756 8.230 0.060 0.055 0.418 64 E N 4.179 124.402 120.200 0.039 0.000 3.374 64 E HA 0.293 4.659 4.350 0.026 0.000 0.223 64 E C -2.297 174.314 176.600 0.018 0.000 1.210 64 E CA -2.946 53.471 56.400 0.028 0.000 0.987 64 E CB 0.444 30.163 29.700 0.032 0.000 1.322 64 E HN 0.119 8.503 8.360 0.039 0.000 0.404 65 P HA 0.021 4.446 4.420 0.008 0.000 0.267 65 P C 0.362 177.665 177.300 0.005 0.000 1.209 65 P CA -0.213 62.892 63.100 0.008 0.000 0.763 65 P CB 0.631 32.334 31.700 0.004 0.000 0.816 66 S N 4.237 119.939 115.700 0.003 0.000 2.945 66 S HA 0.040 4.511 4.470 0.001 0.000 0.227 66 S C 0.022 174.619 174.600 -0.004 0.000 1.353 66 S CA -0.553 57.648 58.200 0.001 0.000 1.236 66 S CB -0.693 62.509 63.200 0.002 0.000 1.069 66 S HN 0.214 8.527 8.310 0.004 0.000 0.509 67 K N 1.562 121.959 120.400 -0.005 0.000 1.975 67 K HA -0.332 3.982 4.320 -0.010 0.000 0.225 67 K C -0.585 176.006 176.600 -0.015 0.000 1.050 67 K CA 1.538 57.818 56.287 -0.011 0.000 0.992 67 K CB 0.187 32.679 32.500 -0.012 0.000 0.738 67 K HN -0.273 7.900 8.250 -0.004 0.075 0.446 68 K N -4.432 115.957 120.400 -0.017 0.000 0.828 68 K HA -0.336 3.970 4.320 -0.023 0.000 0.748 68 K C -1.099 175.481 176.600 -0.033 0.000 2.472 68 K CA 0.142 56.415 56.287 -0.022 0.000 1.651 68 K CB -0.010 32.481 32.500 -0.016 0.000 2.739 68 K HN -0.053 8.187 8.250 -0.016 0.000 0.233 69 I N 0.676 121.221 120.570 -0.042 0.000 2.488 69 I HA 0.131 4.261 4.170 -0.067 0.000 0.299 69 I C -0.717 175.371 176.117 -0.048 0.000 0.984 69 I CA -0.538 60.725 61.300 -0.062 0.000 1.250 69 I CB 0.711 38.659 38.000 -0.087 0.000 1.389 69 I HN -0.113 8.074 8.210 -0.037 0.000 0.488 70 V N 10.044 129.929 119.914 -0.049 0.000 2.614 70 V HA 0.272 4.380 4.120 -0.020 0.000 0.281 70 V C -1.177 174.906 176.094 -0.019 0.000 1.031 70 V CA 0.142 62.427 62.300 -0.026 0.000 0.899 70 V CB 0.265 32.078 31.823 -0.015 0.000 1.037 70 V HN 0.299 8.452 8.190 -0.063 0.000 0.456 71 V N 4.366 124.277 119.914 -0.005 0.000 6.196 71 V HA 0.335 4.476 4.120 0.035 0.000 0.082 71 V C -0.869 175.266 176.094 0.068 0.000 0.959 71 V CA -0.315 62.006 62.300 0.034 0.000 0.940 71 V CB 0.547 32.388 31.823 0.030 0.000 1.497 71 V HN -0.012 8.175 8.190 -0.005 0.000 0.665 72 S N 1.993 117.761 115.700 0.112 0.000 2.572 72 S HA 0.224 4.739 4.470 0.076 0.000 0.274 72 S C 0.627 175.303 174.600 0.128 0.000 1.150 72 S CA -0.596 57.675 58.200 0.118 0.000 0.944 72 S CB 1.500 64.788 63.200 0.147 0.000 1.071 72 S HN -0.355 8.028 8.310 0.121 0.000 0.479 73 T N 7.586 122.188 114.554 0.079 0.000 2.788 73 T HA -0.286 4.103 4.350 0.065 0.000 0.268 73 T C 1.152 175.906 174.700 0.091 0.000 1.044 73 T CA 2.460 64.602 62.100 0.071 0.000 1.139 73 T CB 0.076 68.969 68.868 0.042 0.000 0.867 73 T HN 0.623 8.898 8.240 0.059 0.000 0.454 74 K N 0.751 121.198 120.400 0.079 0.000 2.218 74 K HA -0.341 4.003 4.320 0.041 0.000 0.205 74 K C 1.815 178.468 176.600 0.088 0.000 1.046 74 K CA 3.128 59.449 56.287 0.056 0.000 0.933 74 K CB -0.350 32.164 32.500 0.023 0.000 0.728 74 K HN -0.427 7.851 8.250 0.069 0.013 0.454 75 Y N 0.225 120.526 120.300 0.001 0.000 2.145 75 Y HA -0.350 4.201 4.550 0.001 0.000 0.286 75 Y C 1.998 177.898 175.900 0.001 0.000 1.145 75 Y CA 3.104 61.204 58.100 0.001 0.000 1.148 75 Y CB -0.246 38.215 38.460 0.001 0.000 0.981 75 Y HN -0.444 7.826 8.280 0.240 0.155 0.507 76 L N -2.336 119.042 121.223 0.258 0.000 2.012 76 L HA -0.456 3.964 4.340 0.133 0.000 0.210 76 L C 2.710 179.642 176.870 0.104 0.000 1.073 76 L CA 3.038 57.960 54.840 0.138 0.000 0.748 76 L CB -1.271 40.830 42.059 0.071 0.000 0.891 76 L HN -0.468 7.815 8.230 0.224 0.081 0.431 77 Q N -1.624 118.224 119.800 0.081 0.000 2.050 77 Q HA -0.356 4.008 4.340 0.040 0.000 0.202 77 Q C 2.471 178.496 176.000 0.041 0.000 0.980 77 Q CA 3.082 58.914 55.803 0.048 0.000 0.840 77 Q CB -0.584 28.174 28.738 0.034 0.000 0.898 77 Q HN -0.382 7.940 8.270 0.086 0.000 0.424 78 Q N -0.173 119.648 119.800 0.035 0.000 2.197 78 Q HA -0.288 4.047 4.340 -0.008 0.000 0.207 78 Q C 2.831 178.847 176.000 0.026 0.000 0.984 78 Q CA 3.017 58.821 55.803 0.002 0.000 0.869 78 Q CB -0.184 28.518 28.738 -0.061 0.000 0.906 78 Q HN 0.235 8.422 8.270 0.045 0.110 0.426 79 L N -2.369 118.898 121.223 0.073 0.000 2.270 79 L HA -0.094 4.283 4.340 0.062 0.000 0.210 79 L C 2.655 179.554 176.870 0.049 0.000 1.104 79 L CA 2.127 57.013 54.840 0.077 0.000 0.804 79 L CB -0.714 41.424 42.059 0.132 0.000 0.937 79 L HN -0.389 7.793 8.230 0.109 0.113 0.450 80 Q N -0.668 119.159 119.800 0.045 0.000 2.187 80 Q HA -0.312 4.045 4.340 0.028 0.000 0.199 80 Q C 2.519 178.532 176.000 0.021 0.000 0.957 80 Q CA 3.498 59.319 55.803 0.030 0.000 0.857 80 Q CB 0.017 28.773 28.738 0.030 0.000 0.929 80 Q HN 0.037 8.229 8.270 0.054 0.110 0.453 81 K N -0.630 119.781 120.400 0.019 0.000 2.067 81 K HA -0.192 4.134 4.320 0.010 0.000 0.203 81 K C 2.044 178.649 176.600 0.009 0.000 1.048 81 K CA 3.037 59.331 56.287 0.011 0.000 0.954 81 K CB -0.152 32.352 32.500 0.007 0.000 0.737 81 K HN 0.343 8.503 8.250 0.023 0.104 0.444 82 D N 0.110 120.516 120.400 0.009 0.000 2.133 82 D HA -0.306 4.335 4.640 0.002 0.000 0.195 82 D C 1.881 178.187 176.300 0.010 0.000 0.997 82 D CA 3.408 57.411 54.000 0.006 0.000 0.840 82 D CB -0.140 40.664 40.800 0.007 0.000 0.947 82 D HN -0.470 7.906 8.370 0.011 0.000 0.452 83 L N -1.956 119.276 121.223 0.015 0.000 2.046 83 L HA -0.374 3.974 4.340 0.013 0.000 0.208 83 L C 1.601 178.477 176.870 0.010 0.000 1.077 83 L CA 3.013 57.861 54.840 0.014 0.000 0.747 83 L CB -0.092 41.978 42.059 0.018 0.000 0.896 83 L HN -0.623 7.613 8.230 0.019 0.005 0.432 84 N N -1.440 117.265 118.700 0.009 0.000 2.244 84 N HA -0.313 4.431 4.740 0.007 0.000 0.183 84 N C 1.664 177.177 175.510 0.005 0.000 1.016 84 N CA 3.014 56.068 53.050 0.007 0.000 0.866 84 N CB -0.361 38.130 38.487 0.007 0.000 0.980 84 N HN -0.658 7.625 8.380 0.011 0.104 0.430 85 D N -1.197 119.205 120.400 0.005 0.000 2.310 85 D HA -0.131 4.667 4.640 0.002 -0.157 0.212 85 D C 1.703 178.005 176.300 0.003 0.000 0.965 85 D CA 2.707 56.709 54.000 0.003 0.000 0.879 85 D CB -0.186 40.615 40.800 0.001 0.000 0.921 85 D HN 0.236 8.496 8.370 0.005 0.112 0.510 86 K N -2.175 118.228 120.400 0.004 0.000 2.243 86 K HA -0.045 4.277 4.320 0.004 0.000 0.201 86 K C 1.947 178.549 176.600 0.004 0.000 1.051 86 K CA 2.299 58.588 56.287 0.004 0.000 0.970 86 K CB -0.382 32.121 32.500 0.006 0.000 0.755 86 K HN -0.512 7.563 8.250 0.006 0.178 0.465 87 T N 3.207 117.764 114.554 0.004 0.000 2.809 87 T HA -0.184 4.168 4.350 0.004 0.000 0.260 87 T C 1.835 176.537 174.700 0.003 0.000 1.039 87 T CA 4.210 66.312 62.100 0.004 0.000 1.141 87 T CB -0.362 68.509 68.868 0.004 0.000 0.869 87 T HN -0.719 7.381 8.240 0.005 0.143 0.437 88 E N 0.947 121.149 120.200 0.003 0.000 2.110 88 E HA -0.376 3.975 4.350 0.002 0.000 0.193 88 E C 2.378 178.979 176.600 0.002 0.000 0.988 88 E CA 3.240 59.642 56.400 0.002 0.000 0.804 88 E CB -0.152 29.549 29.700 0.002 0.000 0.745 88 E HN 0.188 8.550 8.360 0.003 0.000 0.458 89 E N -0.695 119.506 120.200 0.002 0.000 2.047 89 E HA -0.267 4.084 4.350 0.001 0.000 0.191 89 E C 2.371 178.972 176.600 0.002 0.000 0.987 89 E CA 3.019 59.420 56.400 0.001 0.000 0.799 89 E CB -0.276 29.425 29.700 0.001 0.000 0.752 89 E HN -0.437 7.830 8.360 0.002 0.094 0.449 90 N N -0.857 117.845 118.700 0.002 0.000 2.258 90 N HA -0.298 4.444 4.740 0.002 0.000 0.187 90 N C 2.510 178.021 175.510 0.002 0.000 1.012 90 N CA 3.023 56.074 53.050 0.002 0.000 0.870 90 N CB -0.136 38.352 38.487 0.002 0.000 0.977 90 N HN -0.063 8.207 8.380 0.002 0.111 0.434 91 N N -0.456 118.245 118.700 0.002 0.000 2.216 91 N HA -0.188 4.553 4.740 0.001 0.000 0.183 91 N C 1.910 177.420 175.510 0.001 0.000 1.017 91 N CA 3.075 56.125 53.050 0.001 0.000 0.861 91 N CB 0.367 38.855 38.487 0.001 0.000 0.986 91 N HN -0.149 8.082 8.380 0.002 0.150 0.428 92 R N 0.527 121.028 120.500 0.001 0.000 2.052 92 R HA -0.131 4.209 4.340 0.001 0.000 0.224 92 R C 2.042 178.342 176.300 0.001 0.000 1.149 92 R CA 2.520 58.620 56.100 0.001 0.000 0.962 92 R CB 0.019 30.319 30.300 0.001 0.000 0.856 92 R HN -0.454 7.713 8.270 0.001 0.104 0.433 93 L N -1.439 119.785 121.223 0.001 0.000 2.197 93 L HA -0.371 3.969 4.340 0.001 0.000 0.215 93 L C 1.146 178.016 176.870 0.001 0.000 1.095 93 L CA 3.310 58.151 54.840 0.001 0.000 0.764 93 L CB -0.137 41.922 42.059 0.001 0.000 0.897 93 L HN 0.423 8.553 8.230 0.001 0.100 0.436 94 K N -2.101 118.300 120.400 0.001 0.000 2.103 94 K HA -0.297 4.024 4.320 0.001 0.000 0.204 94 K C 1.120 177.720 176.600 0.001 0.000 1.052 94 K CA 2.694 58.981 56.287 0.001 0.000 0.945 94 K CB -0.109 32.392 32.500 0.001 0.000 0.722 94 K HN -0.547 7.670 8.250 0.001 0.033 0.443 95 A N -2.085 120.736 122.820 0.001 0.000 2.307 95 A HA 0.051 4.372 4.320 0.001 0.000 0.218 95 A C 0.731 178.315 177.584 0.000 0.000 1.228 95 A CA 1.550 53.588 52.037 0.001 0.000 0.857 95 A CB -0.478 18.522 19.000 0.001 0.000 0.897 95 A HN -0.080 7.956 8.150 0.001 0.114 0.495 96 L N -3.411 117.812 121.223 0.000 0.000 2.537 96 L HA 0.091 4.431 4.340 0.000 0.000 0.224 96 L C 0.364 177.234 176.870 0.000 0.000 1.065 96 L CA 1.551 56.392 54.840 0.000 0.000 0.860 96 L CB 1.231 43.290 42.059 0.000 0.000 1.086 96 L HN -0.295 7.733 8.230 0.001 0.202 0.482 97 L N -3.320 117.903 121.223 0.000 0.000 2.642 97 L HA -0.035 4.306 4.340 0.000 0.000 0.233 97 L C 1.076 177.947 176.870 0.000 0.000 1.077 97 L CA 1.297 56.137 54.840 0.000 0.000 0.879 97 L CB 0.919 42.978 42.059 0.001 0.000 1.151 97 L HN -0.656 7.575 8.230 0.001 0.000 0.495 98 L N 0.593 121.817 121.223 0.001 0.000 2.141 98 L HA -0.302 4.038 4.340 0.001 0.000 0.209 98 L C 1.275 178.145 176.870 0.000 0.000 1.094 98 L CA 2.915 57.755 54.840 0.001 0.000 0.763 98 L CB 0.198 42.257 42.059 0.001 0.000 0.908 98 L HN -0.541 7.689 8.230 0.001 0.000 0.437 99 E N -2.571 117.629 120.200 0.000 0.000 2.276 99 E HA -0.124 4.226 4.350 0.000 0.000 0.193 99 E C 0.258 176.858 176.600 0.000 0.000 0.983 99 E CA 0.654 57.054 56.400 0.000 0.000 0.861 99 E CB 0.399 30.099 29.700 0.000 0.000 0.817 99 E HN 0.038 8.377 8.360 0.000 0.022 0.485 100 R N 0.000 120.500 120.500 0.000 0.000 0.000 100 R HA 0.000 4.340 4.340 0.000 0.000 0.000 100 R CA 0.000 56.100 56.100 0.000 0.000 0.000 100 R CB 0.000 30.300 30.300 0.000 0.000 0.000 100 R HN 0.000 8.187 8.270 0.000 0.083 0.000