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 2ers_1_A DATA FIRST_RESID 31 DATA SEQUENCE ITcPPPMSVE HADIWVKSYS LYSRERYIcN SGFKRKAGTS SLTEcVLNKA DATA SEQUENCE TNVAHWTTPS LKcIRD 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 31 I HA 0.000 4.164 4.170 -0.010 0.000 0.288 31 I C 0.000 176.122 176.117 0.009 0.000 1.063 31 I CA 0.000 61.291 61.300 -0.015 0.000 1.566 31 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 32 T N 3.904 118.487 114.554 0.048 0.000 2.948 32 T HA 0.335 4.769 4.350 0.139 0.000 0.285 32 T C -0.665 174.110 174.700 0.125 0.000 1.019 32 T CA -1.927 60.251 62.100 0.131 0.000 1.013 32 T CB 1.591 70.566 68.868 0.178 0.000 1.117 32 T HN -0.141 8.123 8.240 0.041 0.000 0.533 33 c N 2.939 121.678 118.600 0.232 0.000 2.349 33 c HA 0.455 5.005 4.570 -0.035 0.000 0.361 33 c C -1.582 172.615 174.090 0.178 0.000 1.189 33 c CA -2.957 53.419 56.329 0.079 0.000 2.155 33 c CB 1.146 43.581 42.510 -0.126 0.000 2.336 33 c HN 0.367 8.869 8.230 0.453 0.000 0.540 34 P HA 0.120 4.628 4.420 0.147 0.000 0.271 34 P C -2.229 175.105 177.300 0.057 0.000 1.233 34 P CA -1.044 62.132 63.100 0.126 0.000 0.789 34 P CB -0.515 31.236 31.700 0.085 0.000 0.951 35 P HA 0.137 4.374 4.420 -0.305 0.000 0.267 35 P C -1.657 175.521 177.300 -0.203 0.000 1.209 35 P CA -1.557 61.483 63.100 -0.101 0.000 0.763 35 P CB -0.570 31.164 31.700 0.056 0.000 0.816 36 P HA -0.006 4.235 4.420 -0.297 0.000 0.275 36 P C -1.317 175.872 177.300 -0.186 0.000 1.276 36 P CA -0.019 62.782 63.100 -0.497 0.000 0.782 36 P CB 0.250 31.356 31.700 -0.990 0.000 0.851 37 M N 5.685 125.237 119.600 -0.080 0.000 1.986 37 M HA 0.170 4.606 4.480 -0.074 0.000 0.247 37 M C -1.612 174.655 176.300 -0.054 0.000 0.851 37 M CA 0.034 55.298 55.300 -0.061 0.000 0.785 37 M CB -1.125 31.447 32.600 -0.047 0.000 1.554 37 M HN 0.361 8.628 8.290 -0.038 0.000 0.361 38 S N 2.417 118.061 115.700 -0.093 0.000 3.888 38 S HA 0.409 4.817 4.470 -0.102 0.000 0.307 38 S C -0.318 174.113 174.600 -0.281 0.000 1.122 38 S CA -1.255 56.863 58.200 -0.137 0.000 1.197 38 S CB 1.154 64.308 63.200 -0.075 0.000 1.533 38 S HN -0.119 8.129 8.310 -0.103 0.000 0.696 39 V N 0.906 120.588 119.914 -0.388 0.000 0.643 39 V HA -0.634 3.237 4.120 -0.416 0.000 0.092 39 V C 0.464 176.360 176.094 -0.330 0.000 1.388 39 V CA 2.585 64.585 62.300 -0.501 0.000 3.247 39 V CB -0.055 31.116 31.823 -1.086 0.000 0.496 39 V HN 0.580 8.591 8.190 -0.298 0.000 0.497 40 E N -4.752 115.235 120.200 -0.355 0.000 3.733 40 E HA -0.278 3.857 4.350 -0.359 0.000 0.170 40 E C 0.446 176.698 176.600 -0.580 0.000 1.012 40 E CA 1.706 57.833 56.400 -0.455 0.000 2.619 40 E CB -1.321 28.074 29.700 -0.507 0.000 1.594 40 E HN -0.076 8.036 8.360 -0.359 0.033 0.561 41 H N 3.324 122.377 119.070 -0.029 0.000 2.820 41 H HA 0.175 4.708 4.556 -0.039 0.000 0.291 41 H C -2.133 173.201 175.328 0.009 0.000 1.412 41 H CA -1.423 54.642 56.048 0.027 0.000 1.176 41 H CB -1.628 28.274 29.762 0.235 0.000 1.467 41 H HN 0.154 8.194 8.280 -0.401 0.000 0.517 42 A N -1.860 120.922 122.820 -0.064 0.000 2.605 42 A HA 0.188 4.685 4.320 0.049 -0.148 0.294 42 A C -2.188 175.431 177.584 0.058 0.000 1.062 42 A CA -0.360 51.687 52.037 0.015 0.000 0.682 42 A CB 2.911 21.933 19.000 0.037 0.000 1.278 42 A HN -0.388 7.576 8.150 -0.158 0.091 0.410 43 D N 0.298 120.788 120.400 0.151 0.000 2.228 43 D HA 0.429 5.139 4.640 0.117 0.000 0.247 43 D C -1.642 174.796 176.300 0.231 0.000 0.995 43 D CA -0.351 53.749 54.000 0.167 0.000 0.903 43 D CB 3.573 44.453 40.800 0.132 0.000 1.205 43 D HN 0.251 8.601 8.370 0.141 0.104 0.459 44 I N -0.313 120.308 120.570 0.085 0.000 2.769 44 I HA 0.238 4.367 4.170 -0.068 0.000 0.298 44 I C -1.863 174.200 176.117 -0.090 0.000 1.128 44 I CA -0.742 60.488 61.300 -0.116 0.000 1.031 44 I CB 3.085 40.755 38.000 -0.549 0.000 1.235 44 I HN 0.205 8.432 8.210 0.028 0.000 0.423 45 W N 7.087 128.322 121.300 -0.109 0.000 2.781 45 W HA 0.316 4.946 4.660 -0.049 0.000 0.333 45 W C -1.971 174.508 176.519 -0.068 0.000 1.047 45 W CA -0.219 57.085 57.345 -0.067 0.000 1.236 45 W CB 1.112 30.546 29.460 -0.043 0.000 1.394 45 W HN 0.201 8.444 8.180 0.106 0.000 0.466 46 V N 6.805 126.787 119.914 0.114 0.000 2.614 46 V HA 0.285 4.504 4.120 0.165 0.000 0.281 46 V C -0.099 176.042 176.094 0.077 0.000 1.031 46 V CA -0.993 61.391 62.300 0.140 0.000 0.899 46 V CB 1.887 33.785 31.823 0.125 0.000 1.037 46 V HN -0.127 8.017 8.190 -0.078 0.000 0.456 47 K N 6.526 126.987 120.400 0.102 0.000 2.148 47 K HA -0.019 4.330 4.320 0.049 0.000 0.204 47 K C -0.145 176.360 176.600 -0.158 0.000 1.050 47 K CA 1.884 58.185 56.287 0.024 0.000 0.942 47 K CB 0.247 32.798 32.500 0.084 0.000 0.724 47 K HN 0.325 8.661 8.250 0.143 0.000 0.446 48 S N -4.834 110.781 115.700 -0.142 0.000 2.847 48 S HA 0.237 4.548 4.470 -0.265 0.000 0.254 48 S C -1.229 173.322 174.600 -0.082 0.000 1.039 48 S CA -0.781 57.320 58.200 -0.164 0.000 1.113 48 S CB 0.352 63.530 63.200 -0.038 0.000 1.092 48 S HN -0.399 7.894 8.310 -0.029 0.000 0.620 49 Y N -0.133 120.247 120.300 0.133 0.000 3.337 49 Y HA -0.423 4.300 4.550 0.287 0.000 0.378 49 Y C -0.582 175.424 175.900 0.178 0.000 1.053 49 Y CA 0.097 58.337 58.100 0.233 0.000 1.261 49 Y CB -0.717 37.935 38.460 0.320 0.000 0.948 49 Y HN -0.460 7.779 8.280 -0.068 0.000 0.550 50 S N -1.483 114.435 115.700 0.363 0.000 2.678 50 S HA -0.039 4.509 4.470 0.129 0.000 0.290 50 S C -2.024 172.598 174.600 0.038 0.000 1.047 50 S CA -0.828 57.470 58.200 0.162 0.000 0.851 50 S CB 1.537 64.822 63.200 0.141 0.000 1.058 50 S HN -0.160 8.425 8.310 0.457 0.000 0.451 51 L N 4.047 125.246 121.223 -0.038 0.000 2.499 51 L HA -0.230 3.958 4.340 -0.254 0.000 0.273 51 L C -0.216 176.624 176.870 -0.051 0.000 1.195 51 L CA 0.930 55.669 54.840 -0.168 0.000 0.882 51 L CB -0.360 41.565 42.059 -0.224 0.000 1.133 51 L HN -0.063 8.158 8.230 -0.014 0.000 0.483 52 Y N -0.874 119.355 120.300 -0.118 0.000 3.168 52 Y HA -0.417 4.197 4.550 -0.120 -0.136 0.207 52 Y C -1.333 174.547 175.900 -0.033 0.000 1.280 52 Y CA 1.030 59.079 58.100 -0.085 0.000 1.235 52 Y CB -3.554 34.874 38.460 -0.053 0.000 1.370 52 Y HN -0.141 8.039 8.280 -0.167 0.000 0.537 53 S N -0.837 114.936 115.700 0.121 0.000 2.472 53 S HA 0.220 4.779 4.470 0.148 0.000 0.303 53 S C -1.081 173.654 174.600 0.225 0.000 1.099 53 S CA -1.483 56.819 58.200 0.170 0.000 1.077 53 S CB 1.324 64.665 63.200 0.235 0.000 1.031 53 S HN -0.517 7.803 8.310 0.016 0.000 0.487 54 R N 5.741 126.354 120.500 0.188 0.000 2.368 54 R HA 0.330 4.922 4.340 0.228 -0.115 0.302 54 R C -0.570 175.828 176.300 0.164 0.000 1.002 54 R CA -0.407 55.802 56.100 0.182 0.000 0.929 54 R CB 1.728 32.088 30.300 0.100 0.000 1.073 54 R HN 0.520 8.877 8.270 0.144 0.000 0.464 55 E N 3.172 123.453 120.200 0.135 0.000 2.292 55 E HA 0.299 4.643 4.350 -0.011 0.000 0.272 55 E C -1.791 174.754 176.600 -0.091 0.000 0.881 55 E CA -0.614 55.767 56.400 -0.032 0.000 0.754 55 E CB 4.707 34.291 29.700 -0.195 0.000 1.201 55 E HN 0.880 9.262 8.360 0.211 0.105 0.425 56 R N 0.893 121.335 120.500 -0.096 0.000 2.532 56 R HA 0.776 5.350 4.340 -0.011 -0.241 0.295 56 R C -0.521 175.686 176.300 -0.156 0.000 0.968 56 R CA -1.731 54.333 56.100 -0.060 0.000 0.916 56 R CB 1.955 32.274 30.300 0.033 0.000 1.124 56 R HN 0.134 8.364 8.270 -0.066 0.000 0.463 57 Y N 0.981 121.291 120.300 0.017 0.000 2.425 57 Y HA -0.131 4.519 4.550 0.002 -0.098 0.331 57 Y C 1.814 177.738 175.900 0.040 0.000 1.157 57 Y CA 0.861 58.969 58.100 0.015 0.000 1.372 57 Y CB 0.535 38.998 38.460 0.005 0.000 1.253 57 Y HN -0.373 8.051 8.280 0.241 0.000 0.536 58 I N 3.357 124.027 120.570 0.166 0.000 3.456 58 I HA -0.223 4.008 4.170 0.102 0.000 0.291 58 I C -0.240 175.963 176.117 0.143 0.000 1.307 58 I CA -0.966 60.411 61.300 0.127 0.000 1.333 58 I CB -2.762 35.305 38.000 0.112 0.000 1.032 58 I HN 0.526 8.833 8.210 0.162 0.000 0.506 59 c N -3.766 114.943 118.600 0.182 0.000 0.168 59 c HA -0.518 4.170 4.570 0.197 0.000 0.017 59 c C -0.162 173.991 174.090 0.105 0.000 0.171 59 c CA 1.062 57.501 56.329 0.183 0.000 0.499 59 c CB 0.531 43.180 42.510 0.231 0.000 3.212 59 c HN -0.391 7.848 8.230 0.224 0.126 1.118 60 N N 0.049 118.763 118.700 0.023 0.000 2.263 60 N HA -0.066 4.591 4.740 -0.137 0.000 0.239 60 N C 0.194 175.608 175.510 -0.160 0.000 1.317 60 N CA 0.357 53.271 53.050 -0.226 0.000 0.909 60 N CB 1.354 39.385 38.487 -0.760 0.000 1.171 60 N HN -0.098 8.361 8.380 0.133 0.000 0.492 61 S N -0.397 115.185 115.700 -0.196 0.000 2.962 61 S HA -0.162 4.301 4.470 -0.012 0.000 0.320 61 S C 0.512 175.116 174.600 0.007 0.000 1.186 61 S CA 1.829 59.990 58.200 -0.065 0.000 1.180 61 S CB -1.121 62.042 63.200 -0.062 0.000 1.491 61 S HN 0.374 8.518 8.310 -0.276 0.000 0.556 62 G N 6.770 115.621 108.800 0.085 0.000 2.284 62 G HA2 -0.319 3.708 3.960 0.111 0.000 0.216 62 G HA3 -0.319 3.735 3.960 0.155 0.000 0.216 62 G C -0.175 174.883 174.900 0.264 0.000 1.009 62 G CA -0.439 44.752 45.100 0.153 0.000 0.625 62 G HN -0.074 8.261 8.290 0.074 0.000 0.501 63 F N 2.355 122.327 119.950 0.036 0.000 2.650 63 F HA -0.187 4.354 4.527 0.024 0.000 0.355 63 F C -0.023 175.799 175.800 0.037 0.000 1.163 63 F CA -0.336 57.685 58.000 0.035 0.000 1.374 63 F CB 0.179 39.208 39.000 0.048 0.000 1.065 63 F HN -0.545 7.912 8.300 0.386 0.074 0.616 64 K N 1.871 122.337 120.400 0.110 0.000 2.267 64 K HA 0.272 4.646 4.320 0.090 0.000 0.246 64 K C -1.277 175.346 176.600 0.039 0.000 0.954 64 K CA -2.010 54.314 56.287 0.061 0.000 0.824 64 K CB 3.384 35.889 32.500 0.008 0.000 1.167 64 K HN 0.104 8.281 8.250 -0.033 0.053 0.431 65 R N 3.362 123.893 120.500 0.053 0.000 2.421 65 R HA -0.139 4.373 4.340 0.046 -0.145 0.305 65 R C 0.482 176.785 176.300 0.005 0.000 1.039 65 R CA 0.955 57.078 56.100 0.038 0.000 1.003 65 R CB -0.032 30.297 30.300 0.049 0.000 0.959 65 R HN 0.421 8.730 8.270 0.065 0.000 0.427 66 K N 4.549 124.941 120.400 -0.013 0.000 2.542 66 K HA -0.275 4.022 4.320 -0.038 0.000 0.276 66 K C 0.295 176.891 176.600 -0.007 0.000 0.963 66 K CA 0.548 56.821 56.287 -0.024 0.000 0.975 66 K CB 0.789 33.272 32.500 -0.027 0.000 0.901 66 K HN 0.252 8.495 8.250 -0.013 0.000 0.506 67 A N 3.965 126.779 122.820 -0.011 0.000 2.500 67 A HA -0.205 4.115 4.320 0.000 0.000 0.285 67 A C 0.368 177.953 177.584 0.001 0.000 1.183 67 A CA 1.510 53.545 52.037 -0.004 0.000 0.851 67 A CB -1.744 17.252 19.000 -0.007 0.000 1.091 67 A HN 0.430 8.569 8.150 -0.019 0.000 0.521 68 G N 3.462 112.266 108.800 0.007 0.000 2.352 68 G HA2 -0.316 3.651 3.960 0.011 0.000 0.204 68 G HA3 -0.316 3.649 3.960 0.008 0.000 0.204 68 G C 0.182 175.092 174.900 0.017 0.000 1.004 68 G CA -0.302 44.804 45.100 0.011 0.000 0.648 68 G HN 0.225 8.521 8.290 0.010 0.000 0.491 69 T N 1.883 116.448 114.554 0.018 0.000 2.946 69 T HA -0.161 4.203 4.350 0.024 0.000 0.311 69 T C -0.606 174.117 174.700 0.038 0.000 1.063 69 T CA 0.361 62.477 62.100 0.027 0.000 1.139 69 T CB 0.449 69.333 68.868 0.027 0.000 0.994 69 T HN -0.441 7.807 8.240 0.014 0.000 0.547 70 S N 5.152 120.878 115.700 0.044 0.000 2.659 70 S HA 0.280 4.787 4.470 0.062 0.000 0.312 70 S C -1.025 173.622 174.600 0.079 0.000 1.114 70 S CA -1.441 56.793 58.200 0.058 0.000 1.063 70 S CB 0.838 64.067 63.200 0.048 0.000 0.996 70 S HN 0.046 8.379 8.310 0.038 0.000 0.478 71 S N 7.565 123.333 115.700 0.113 0.000 2.514 71 S HA 0.176 4.745 4.470 0.163 0.000 0.179 71 S C -1.345 173.382 174.600 0.212 0.000 1.409 71 S CA -1.184 57.130 58.200 0.189 0.000 1.138 71 S CB 0.258 63.611 63.200 0.255 0.000 1.217 71 S HN 0.682 9.056 8.310 0.106 0.000 0.493 72 L N 5.452 126.769 121.223 0.157 0.000 2.297 72 L HA 0.464 5.018 4.340 0.124 -0.139 0.277 72 L C -1.431 175.544 176.870 0.175 0.000 1.040 72 L CA -0.851 54.071 54.840 0.136 0.000 0.867 72 L CB 0.642 42.757 42.059 0.092 0.000 1.244 72 L HN 0.037 8.345 8.230 0.131 0.000 0.433 73 T N 8.498 123.181 114.554 0.215 0.000 2.794 73 T HA 0.396 4.936 4.350 0.317 0.000 0.304 73 T C -1.477 173.498 174.700 0.458 0.000 0.973 73 T CA -1.340 60.957 62.100 0.327 0.000 0.972 73 T CB -0.033 69.025 68.868 0.316 0.000 0.952 73 T HN 0.537 8.872 8.240 0.158 0.000 0.509 74 E N 9.998 130.402 120.200 0.341 0.000 2.171 74 E HA 0.486 5.193 4.350 0.289 -0.183 0.271 74 E C -0.407 176.152 176.600 -0.068 0.000 0.916 74 E CA -2.731 53.785 56.400 0.194 0.000 0.774 74 E CB 3.550 33.300 29.700 0.084 0.000 1.128 74 E HN -0.008 8.503 8.360 0.252 0.000 0.403 75 c N 9.579 127.944 118.600 -0.392 0.000 2.645 75 c HA -0.039 4.161 4.570 -1.024 -0.244 0.451 75 c C -0.502 173.445 174.090 -0.237 0.000 1.018 75 c CA 0.072 55.950 56.329 -0.750 0.000 1.180 75 c CB -1.261 40.592 42.510 -1.096 0.000 1.563 75 c HN 0.684 8.801 8.230 -0.188 0.000 0.551 76 V N 1.240 121.043 119.914 -0.185 0.000 2.488 76 V HA 0.160 4.423 4.120 0.240 0.000 0.277 76 V C -1.214 174.826 176.094 -0.090 0.000 1.046 76 V CA -1.096 61.195 62.300 -0.016 0.000 0.986 76 V CB 1.131 32.907 31.823 -0.077 0.000 0.989 76 V HN -0.002 7.979 8.190 -0.276 0.044 0.475 77 L N 6.787 128.040 121.223 0.050 0.000 2.407 77 L HA -0.027 4.234 4.340 -0.132 0.000 0.282 77 L C -0.771 176.081 176.870 -0.030 0.000 1.110 77 L CA -0.380 54.421 54.840 -0.066 0.000 0.863 77 L CB -1.217 40.770 42.059 -0.120 0.000 1.207 77 L HN 0.315 8.796 8.230 0.419 0.000 0.454 78 N N 4.636 123.304 118.700 -0.052 0.000 2.617 78 N HA -0.131 4.573 4.740 -0.059 0.000 0.198 78 N C 0.436 175.954 175.510 0.013 0.000 1.317 78 N CA 0.700 53.738 53.050 -0.020 0.000 0.892 78 N CB 0.199 38.739 38.487 0.088 0.000 1.041 78 N HN 0.117 8.469 8.380 -0.047 0.000 0.450 79 K N -5.776 114.627 120.400 0.005 0.000 2.971 79 K HA -0.352 3.969 4.320 0.002 0.000 0.265 79 K C -0.829 175.776 176.600 0.008 0.000 1.052 79 K CA 1.629 57.920 56.287 0.007 0.000 0.780 79 K CB -1.746 30.760 32.500 0.010 0.000 1.214 79 K HN 0.283 8.410 8.250 -0.004 0.121 0.478 80 A N -3.229 119.598 122.820 0.012 0.000 1.594 80 A HA 0.231 4.555 4.320 0.005 0.000 0.200 80 A C 0.703 178.292 177.584 0.007 0.000 1.674 80 A CA 0.350 52.394 52.037 0.011 0.000 1.272 80 A CB 0.217 19.228 19.000 0.018 0.000 1.157 80 A HN -0.289 7.815 8.150 0.016 0.055 0.486 81 T N 0.027 114.591 114.554 0.017 0.000 3.155 81 T HA -0.177 4.170 4.350 -0.005 0.000 0.264 81 T C -0.181 174.514 174.700 -0.008 0.000 1.160 81 T CA 0.813 62.915 62.100 0.004 0.000 1.075 81 T CB 0.093 68.963 68.868 0.004 0.000 0.921 81 T HN -0.079 8.183 8.240 0.037 0.000 0.533 82 N N -2.546 116.146 118.700 -0.013 0.000 2.672 82 N HA -0.335 4.380 4.740 -0.042 0.000 0.247 82 N C -1.735 173.744 175.510 -0.052 0.000 1.137 82 N CA 1.328 54.358 53.050 -0.034 0.000 0.825 82 N CB -0.951 37.516 38.487 -0.033 0.000 1.165 82 N HN 0.158 8.428 8.380 -0.006 0.106 0.578 83 V N -2.968 116.926 119.914 -0.034 0.000 2.444 83 V HA 0.083 4.154 4.120 -0.082 0.000 0.294 83 V C -1.848 174.228 176.094 -0.029 0.000 1.022 83 V CA -2.271 60.000 62.300 -0.048 0.000 0.850 83 V CB 1.916 33.718 31.823 -0.035 0.000 0.992 83 V HN -0.597 7.483 8.190 -0.007 0.106 0.426 84 A N 8.268 131.005 122.820 -0.139 0.000 2.484 84 A HA 0.056 4.417 4.320 -0.176 -0.146 0.268 84 A C -0.906 176.510 177.584 -0.281 0.000 1.114 84 A CA 0.101 52.002 52.037 -0.227 0.000 0.780 84 A CB 0.254 19.044 19.000 -0.350 0.000 1.061 84 A HN 0.488 8.533 8.150 -0.175 0.000 0.505 85 H N -0.797 118.061 119.070 -0.353 0.000 2.850 85 H HA 0.384 4.603 4.556 -0.562 0.000 0.297 85 H C -0.812 174.264 175.328 -0.419 0.000 1.508 85 H CA -2.508 53.316 56.048 -0.373 0.000 1.513 85 H CB 2.419 32.123 29.762 -0.096 0.000 1.803 85 H HN -0.541 7.645 8.280 -0.156 0.000 0.830 86 W N -0.325 121.038 121.300 0.106 0.000 1.967 86 W HA 0.328 5.140 4.660 0.002 -0.152 0.296 86 W C -0.039 176.501 176.519 0.034 0.000 0.817 86 W CA -2.116 55.247 57.345 0.029 0.000 1.981 86 W CB -0.957 28.508 29.460 0.008 0.000 2.207 86 W HN 0.091 8.534 8.180 0.439 0.000 0.374 87 T N -1.497 113.131 114.554 0.123 0.000 1.531 87 T HA -0.354 3.978 4.350 -0.029 0.000 0.564 87 T C -0.792 173.969 174.700 0.101 0.000 0.880 87 T CA 0.908 63.048 62.100 0.066 0.000 2.538 87 T CB -0.221 68.697 68.868 0.084 0.000 1.578 87 T HN -0.532 7.702 8.240 -0.010 0.000 0.456 88 T N 1.879 116.478 114.554 0.075 0.000 3.150 88 T HA 0.416 4.816 4.350 0.084 0.000 0.383 88 T C -1.950 172.787 174.700 0.061 0.000 1.313 88 T CA -1.994 60.148 62.100 0.070 0.000 1.235 88 T CB 0.493 69.390 68.868 0.050 0.000 1.088 88 T HN 0.101 8.373 8.240 0.053 0.000 0.556 89 P HA 0.362 4.817 4.420 0.058 0.000 0.293 89 P C -0.310 177.000 177.300 0.016 0.000 1.300 89 P CA -0.779 62.358 63.100 0.060 0.000 0.792 89 P CB 1.060 32.825 31.700 0.109 0.000 0.925 90 S N 3.126 118.835 115.700 0.015 0.000 2.343 90 S HA -0.182 4.285 4.470 -0.005 0.000 0.219 90 S C 0.070 174.660 174.600 -0.016 0.000 1.033 90 S CA 1.142 59.342 58.200 0.001 0.000 1.014 90 S CB 0.146 63.352 63.200 0.011 0.000 0.915 90 S HN 0.308 8.634 8.310 0.026 0.000 0.435 91 L N -0.800 120.423 121.223 0.000 0.000 3.089 91 L HA -0.378 3.980 4.340 0.029 0.000 0.511 91 L C -1.350 175.535 176.870 0.024 0.000 1.002 91 L CA 0.958 55.802 54.840 0.006 0.000 1.246 91 L CB -0.281 41.756 42.059 -0.037 0.000 1.087 91 L HN -0.522 7.718 8.230 0.017 0.000 0.591 92 K N 7.361 127.785 120.400 0.040 0.000 2.606 92 K HA 0.252 4.622 4.320 0.084 0.000 0.196 92 K C -1.250 175.381 176.600 0.051 0.000 1.048 92 K CA -1.214 55.103 56.287 0.050 0.000 1.017 92 K CB 0.080 32.592 32.500 0.020 0.000 1.413 92 K HN 0.204 8.475 8.250 0.036 0.000 0.568 93 c N 4.030 122.705 118.600 0.125 0.000 2.520 93 c HA 0.305 5.158 4.570 0.102 -0.222 0.369 93 c C 0.387 174.490 174.090 0.023 0.000 1.244 93 c CA 0.211 56.648 56.329 0.180 0.000 1.677 93 c CB -0.382 42.353 42.510 0.376 0.000 2.324 93 c HN 0.449 8.771 8.230 0.154 0.000 0.557 94 I N 1.907 122.296 120.570 -0.302 0.000 2.533 94 I HA 0.499 3.740 4.170 -1.549 0.000 0.290 94 I C -0.878 174.834 176.117 -0.675 0.000 1.056 94 I CA -2.298 58.538 61.300 -0.773 0.000 1.057 94 I CB 3.767 41.512 38.000 -0.424 0.000 1.240 94 I HN 0.808 8.925 8.210 -0.155 0.000 0.423 95 R N 2.953 122.855 120.500 -0.997 0.000 2.598 95 R HA -0.220 4.018 4.340 -0.171 0.000 0.266 95 R C -1.171 175.012 176.300 -0.195 0.000 0.977 95 R CA 1.076 56.951 56.100 -0.374 0.000 1.097 95 R CB -0.089 30.061 30.300 -0.251 0.000 0.911 95 R HN 0.312 7.444 8.270 -1.897 0.000 0.419 96 D N 0.000 120.350 120.400 -0.084 0.000 6.856 96 D HA 0.000 4.645 4.640 0.009 0.000 0.175 96 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 96 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 96 D HN 0.000 8.329 8.370 -0.068 0.000 0.683