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 4hck_1_A DATA FIRST_RESID 78 DATA SEQUENCE SEDIIVVALY DYEAIHHEDL SFQKGDQMVV LEESGEWWKA RSLATRKEGY DATA SEQUENCE IPSNYVARVD S 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 78 S HA 0.000 4.460 4.470 -0.016 0.000 0.327 78 S C 0.000 174.590 174.600 -0.017 0.000 1.055 78 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 78 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 79 E N 2.184 122.373 120.200 -0.019 0.000 2.605 79 E HA 0.021 4.360 4.350 -0.018 0.000 0.255 79 E C -1.676 174.907 176.600 -0.028 0.000 1.369 79 E CA 0.193 56.580 56.400 -0.022 0.000 1.017 79 E CB 0.874 30.560 29.700 -0.024 0.000 1.086 79 E HN -0.171 8.177 8.360 -0.020 0.000 0.605 80 D N -3.046 117.335 120.400 -0.031 0.000 3.096 80 D HA 0.146 4.761 4.640 -0.040 0.000 0.277 80 D C -1.725 174.543 176.300 -0.054 0.000 1.256 80 D CA -0.357 53.620 54.000 -0.038 0.000 1.044 80 D CB 2.789 43.572 40.800 -0.028 0.000 1.318 80 D HN 0.053 8.406 8.370 -0.029 0.000 0.622 81 I N -3.661 116.874 120.570 -0.058 0.000 3.176 81 I HA 0.426 4.535 4.170 -0.103 0.000 0.339 81 I C -1.463 174.625 176.117 -0.049 0.000 1.505 81 I CA -1.425 59.824 61.300 -0.085 0.000 0.969 81 I CB -0.354 37.574 38.000 -0.121 0.000 1.636 81 I HN 0.074 8.257 8.210 -0.046 0.000 0.523 82 I N 3.985 124.540 120.570 -0.024 0.000 2.353 82 I HA 0.485 4.768 4.170 0.000 -0.113 0.293 82 I C -0.725 175.399 176.117 0.011 0.000 0.992 82 I CA -2.886 58.411 61.300 -0.004 0.000 1.268 82 I CB -0.211 37.786 38.000 -0.006 0.000 1.387 82 I HN -0.114 8.081 8.210 -0.026 0.000 0.478 83 V N 3.434 123.362 119.914 0.024 0.000 3.113 83 V HA 1.089 5.383 4.120 0.035 -0.153 0.316 83 V C -2.059 174.018 176.094 -0.028 0.000 1.125 83 V CA -3.712 58.605 62.300 0.027 0.000 1.026 83 V CB 3.527 35.408 31.823 0.097 0.000 1.080 83 V HN 0.991 9.194 8.190 0.022 0.000 0.444 84 V N 1.175 121.057 119.914 -0.055 0.000 2.588 84 V HA 0.638 4.866 4.120 -0.078 -0.155 0.304 84 V C -1.927 174.073 176.094 -0.156 0.000 1.042 84 V CA -3.489 58.759 62.300 -0.086 0.000 0.877 84 V CB 3.989 35.778 31.823 -0.057 0.000 0.996 84 V HN 0.172 8.338 8.190 -0.039 0.000 0.425 85 A N 8.362 131.058 122.820 -0.205 0.000 2.404 85 A HA 0.164 4.245 4.320 -0.398 0.000 0.273 85 A C -0.779 176.729 177.584 -0.127 0.000 1.144 85 A CA -0.377 51.496 52.037 -0.273 0.000 0.806 85 A CB 0.370 19.203 19.000 -0.278 0.000 1.080 85 A HN 0.660 8.602 8.150 -0.153 0.117 0.509 86 L N 2.947 124.064 121.223 -0.177 0.000 2.592 86 L HA 0.219 4.464 4.340 -0.389 -0.139 0.227 86 L C -0.581 175.704 176.870 -0.974 0.000 1.127 86 L CA 0.221 54.746 54.840 -0.524 0.000 0.884 86 L CB 0.503 42.205 42.059 -0.594 0.000 1.065 86 L HN -0.197 7.978 8.230 -0.091 0.000 0.457 87 Y N -4.557 115.816 120.300 0.121 0.000 2.581 87 Y HA 0.005 4.578 4.550 0.038 0.000 0.337 87 Y C -1.580 174.439 175.900 0.197 0.000 1.108 87 Y CA -2.363 55.783 58.100 0.077 0.000 1.033 87 Y CB 3.323 41.726 38.460 -0.096 0.000 1.318 87 Y HN -0.764 7.542 8.280 0.155 0.067 0.459 88 D N 0.147 120.690 120.400 0.239 0.000 2.414 88 D HA -0.077 4.578 4.640 0.167 0.084 0.242 88 D C -1.359 174.986 176.300 0.075 0.000 1.129 88 D CA 0.617 54.699 54.000 0.138 0.000 0.885 88 D CB 0.414 41.247 40.800 0.055 0.000 1.198 88 D HN 0.016 8.506 8.370 0.200 0.000 0.437 89 Y N 3.926 123.992 120.300 -0.390 0.000 2.442 89 Y HA 0.148 4.526 4.550 -0.288 0.000 0.330 89 Y C -2.613 172.980 175.900 -0.511 0.000 1.100 89 Y CA -0.256 57.512 58.100 -0.553 0.000 1.034 89 Y CB 4.007 41.816 38.460 -1.085 0.000 1.285 89 Y HN 0.066 8.192 8.280 -0.257 0.000 0.440 90 E N 5.167 124.852 120.200 -0.858 0.000 2.204 90 E HA 0.106 4.233 4.350 -0.373 0.000 0.276 90 E C -0.885 175.366 176.600 -0.583 0.000 0.974 90 E CA -1.885 54.187 56.400 -0.546 0.000 0.815 90 E CB 1.124 30.613 29.700 -0.352 0.000 1.119 90 E HN 0.055 7.843 8.360 -0.954 0.000 0.393 91 A N 6.256 128.928 122.820 -0.246 0.000 2.454 91 A HA -0.176 4.194 4.320 0.085 0.000 0.256 91 A C -0.448 177.108 177.584 -0.046 0.000 1.132 91 A CA 1.091 53.102 52.037 -0.043 0.000 0.810 91 A CB 0.626 19.645 19.000 0.031 0.000 1.083 91 A HN 0.569 8.611 8.150 -0.180 0.000 0.516 92 I N -2.340 118.285 120.570 0.091 0.000 2.696 92 I HA 0.123 4.276 4.170 -0.028 0.000 0.311 92 I C -1.739 174.443 176.117 0.109 0.000 1.500 92 I CA 0.643 61.978 61.300 0.059 0.000 0.753 92 I CB 0.423 38.472 38.000 0.082 0.000 2.017 92 I HN 0.350 8.772 8.210 0.197 -0.094 0.702 93 H N -1.107 117.989 119.070 0.042 0.000 3.075 93 H HA 0.181 4.725 4.556 -0.020 0.000 0.263 93 H C -0.737 174.618 175.328 0.045 0.000 1.549 93 H CA 0.112 56.191 56.048 0.053 0.000 1.192 93 H CB 2.179 32.024 29.762 0.138 0.000 1.898 93 H HN 0.294 9.166 8.280 0.156 -0.498 0.696 94 H N -0.172 119.091 119.070 0.321 0.000 2.265 94 H HA -0.095 4.531 4.556 0.117 0.000 0.305 94 H C 1.363 176.796 175.328 0.175 0.000 1.054 94 H CA 3.077 59.242 56.048 0.196 0.000 1.296 94 H CB 0.442 30.319 29.762 0.191 0.000 1.395 94 H HN 0.271 8.930 8.280 0.632 0.000 0.502 95 E N 0.243 120.650 120.200 0.345 0.000 2.452 95 E HA -0.016 4.336 4.350 0.004 0.000 0.293 95 E C -1.709 174.750 176.600 -0.235 0.000 1.535 95 E CA -1.198 55.182 56.400 -0.034 0.000 1.816 95 E CB -1.548 28.022 29.700 -0.217 0.000 1.494 95 E HN 0.206 8.884 8.360 0.530 0.000 0.464 96 D N -1.808 118.679 120.400 0.145 0.000 2.466 96 D HA 0.336 5.322 4.640 0.474 -0.061 0.262 96 D C -0.891 175.513 176.300 0.173 0.000 1.177 96 D CA -1.550 52.626 54.000 0.294 0.000 1.035 96 D CB 1.323 42.339 40.800 0.359 0.000 1.105 96 D HN -0.333 8.060 8.370 0.185 0.088 0.551 97 L N -1.865 119.515 121.223 0.262 0.000 2.562 97 L HA 0.332 4.761 4.340 0.148 0.000 0.266 97 L C -1.916 175.089 176.870 0.226 0.000 0.949 97 L CA 0.223 55.199 54.840 0.226 0.000 0.879 97 L CB 3.588 45.806 42.059 0.265 0.000 1.278 97 L HN -0.217 8.241 8.230 0.380 0.000 0.404 98 S N 6.797 122.551 115.700 0.090 0.000 2.410 98 S HA 0.417 4.895 4.470 -0.242 -0.153 0.304 98 S C -0.482 174.125 174.600 0.011 0.000 1.095 98 S CA -0.144 58.009 58.200 -0.078 0.000 1.089 98 S CB 0.377 63.523 63.200 -0.091 0.000 0.968 98 S HN -0.008 8.352 8.310 0.083 0.000 0.480 99 F N 3.135 123.190 119.950 0.175 0.000 2.544 99 F HA 0.494 5.076 4.527 0.092 0.000 0.378 99 F C -1.497 174.367 175.800 0.107 0.000 1.112 99 F CA -2.721 55.354 58.000 0.125 0.000 1.115 99 F CB 1.583 40.661 39.000 0.131 0.000 1.436 99 F HN -0.528 7.156 8.300 -1.027 0.000 0.496 100 Q N -1.953 118.103 119.800 0.427 0.000 2.572 100 Q HA 0.438 5.015 4.340 0.176 -0.131 0.284 100 Q C 1.340 177.496 176.000 0.261 0.000 1.091 100 Q CA -1.593 54.359 55.803 0.248 0.000 0.840 100 Q CB 3.857 32.674 28.738 0.133 0.000 1.433 100 Q HN -0.113 8.538 8.270 0.441 -0.117 0.471 101 K N 0.542 121.022 120.400 0.133 0.000 2.280 101 K HA -0.250 4.121 4.320 0.036 -0.030 0.202 101 K C -0.100 176.472 176.600 -0.046 0.000 1.047 101 K CA 2.411 58.716 56.287 0.030 0.000 0.942 101 K CB 0.335 32.837 32.500 0.003 0.000 0.739 101 K HN 0.358 8.951 8.250 0.104 -0.281 0.457 102 G N -5.214 103.586 108.800 0.000 0.000 4.921 102 G HA2 0.150 4.146 3.960 -0.065 0.000 0.248 102 G HA3 0.150 4.093 3.960 -0.028 0.000 0.248 102 G C -1.280 173.622 174.900 0.004 0.000 1.026 102 G CA -0.754 44.330 45.100 -0.027 0.000 0.825 102 G HN -0.102 8.165 8.290 0.042 0.048 0.538 103 D N 0.573 120.992 120.400 0.032 0.000 2.340 103 D HA 0.183 4.850 4.640 0.044 0.000 0.251 103 D C -1.150 175.151 176.300 0.002 0.000 1.080 103 D CA -0.672 53.356 54.000 0.046 0.000 0.971 103 D CB 2.022 42.900 40.800 0.129 0.000 1.137 103 D HN -0.758 7.641 8.370 0.049 0.000 0.475 104 Q N -0.672 119.136 119.800 0.012 0.000 2.353 104 Q HA 0.595 5.057 4.340 -0.024 -0.136 0.268 104 Q C -1.264 174.741 176.000 0.009 0.000 1.045 104 Q CA -0.605 55.196 55.803 -0.003 0.000 0.811 104 Q CB 3.053 31.793 28.738 0.002 0.000 1.305 104 Q HN 0.357 8.646 8.270 0.032 0.000 0.447 105 M N 1.909 121.507 119.600 -0.003 0.000 2.531 105 M HA 0.375 4.987 4.480 0.032 -0.113 0.286 105 M C -2.315 173.995 176.300 0.018 0.000 1.232 105 M CA -0.637 54.673 55.300 0.017 0.000 0.877 105 M CB 5.061 37.669 32.600 0.012 0.000 1.726 105 M HN 1.041 9.320 8.290 -0.019 0.000 0.463 106 V N 0.701 120.629 119.914 0.024 0.000 2.612 106 V HA 0.187 4.311 4.120 0.007 0.000 0.301 106 V C -1.303 174.805 176.094 0.022 0.000 1.046 106 V CA -2.144 60.165 62.300 0.015 0.000 0.946 106 V CB 1.424 33.253 31.823 0.009 0.000 1.003 106 V HN 0.288 8.497 8.190 0.031 0.000 0.459 107 V N 3.607 123.523 119.914 0.004 0.000 2.481 107 V HA -0.034 4.217 4.120 0.046 -0.103 0.286 107 V C -0.547 175.537 176.094 -0.016 0.000 1.042 107 V CA -0.452 61.849 62.300 0.001 0.000 0.928 107 V CB 0.404 32.188 31.823 -0.065 0.000 0.986 107 V HN 0.110 8.195 8.190 -0.013 0.097 0.462 108 L N 5.452 126.676 121.223 0.002 0.000 2.408 108 L HA 0.100 4.434 4.340 -0.010 0.000 0.215 108 L C 0.376 177.235 176.870 -0.019 0.000 1.081 108 L CA 1.516 56.354 54.840 -0.004 0.000 0.840 108 L CB 1.317 43.384 42.059 0.013 0.000 1.002 108 L HN 0.919 9.058 8.230 0.029 0.109 0.468 109 E N -3.666 116.519 120.200 -0.026 0.000 2.423 109 E HA 0.171 4.482 4.350 -0.065 0.000 0.280 109 E C -1.841 174.679 176.600 -0.134 0.000 1.030 109 E CA -1.132 55.238 56.400 -0.050 0.000 0.812 109 E CB 4.132 33.839 29.700 0.012 0.000 1.313 109 E HN -0.739 7.616 8.360 -0.009 0.000 0.456 110 E N 0.316 120.406 120.200 -0.183 0.000 2.191 110 E HA 0.227 4.161 4.350 -0.692 0.000 0.274 110 E C -1.036 175.482 176.600 -0.136 0.000 0.948 110 E CA -0.393 55.788 56.400 -0.365 0.000 0.802 110 E CB 1.413 30.901 29.700 -0.353 0.000 1.137 110 E HN 0.382 8.668 8.360 -0.124 0.000 0.397 111 S N 1.586 117.265 115.700 -0.035 0.000 3.070 111 S HA 0.265 4.814 4.470 0.131 0.000 0.320 111 S C 0.432 175.279 174.600 0.410 0.000 1.215 111 S CA -1.112 57.223 58.200 0.226 0.000 0.956 111 S CB 1.129 64.516 63.200 0.310 0.000 1.337 111 S HN 0.174 8.291 8.310 -0.321 0.000 0.639 112 G N 1.118 110.122 108.800 0.339 0.000 2.713 112 G HA2 -0.136 3.962 3.960 0.230 0.000 0.170 112 G HA3 -0.136 3.948 3.960 0.206 0.000 0.170 112 G C 0.429 175.471 174.900 0.235 0.000 1.724 112 G CA 1.330 46.590 45.100 0.267 0.000 0.892 112 G HN 0.581 9.042 8.290 0.286 0.000 0.376 113 E N -0.150 120.063 120.200 0.022 0.000 2.400 113 E HA 0.028 4.053 4.350 -0.543 0.000 0.195 113 E C -1.098 175.115 176.600 -0.645 0.000 1.012 113 E CA 0.383 56.534 56.400 -0.415 0.000 0.875 113 E CB 0.745 30.193 29.700 -0.420 0.000 0.859 113 E HN 0.358 8.793 8.360 0.125 0.000 0.498 114 W N -0.336 120.899 121.300 -0.108 0.000 2.288 114 W HA 0.074 4.686 4.660 -0.079 0.000 0.325 114 W C -1.408 175.272 176.519 0.268 0.000 1.019 114 W CA -1.071 56.270 57.345 -0.007 0.000 1.403 114 W CB -0.355 29.096 29.460 -0.014 0.000 1.226 114 W HN -0.428 7.902 8.180 0.307 0.034 0.391 115 W N 2.394 123.825 121.300 0.217 0.000 2.449 115 W HA 0.215 4.977 4.660 0.171 0.000 0.331 115 W C -0.741 175.921 176.519 0.238 0.000 1.119 115 W CA -3.128 54.322 57.345 0.175 0.000 1.240 115 W CB 1.578 31.075 29.460 0.062 0.000 1.251 115 W HN -0.227 8.023 8.180 0.117 0.000 0.576 116 K N 2.082 122.724 120.400 0.404 0.000 2.264 116 K HA 0.648 5.333 4.320 0.248 -0.216 0.277 116 K C -1.315 175.377 176.600 0.152 0.000 1.067 116 K CA -0.736 55.697 56.287 0.243 0.000 0.900 116 K CB 1.283 33.886 32.500 0.173 0.000 1.124 116 K HN 0.308 8.762 8.250 0.340 0.000 0.469 117 A N 4.955 127.859 122.820 0.140 0.000 2.435 117 A HA 0.881 5.309 4.320 0.073 -0.064 0.296 117 A C -2.689 174.938 177.584 0.071 0.000 1.147 117 A CA -2.000 50.096 52.037 0.098 0.000 0.775 117 A CB 4.575 23.646 19.000 0.119 0.000 1.340 117 A HN 0.865 9.113 8.150 0.163 0.000 0.427 118 R N -0.477 120.056 120.500 0.054 0.000 2.310 118 R HA 0.537 5.051 4.340 0.049 -0.144 0.324 118 R C -0.587 175.747 176.300 0.057 0.000 0.955 118 R CA -1.793 54.335 56.100 0.048 0.000 0.830 118 R CB 2.591 32.909 30.300 0.029 0.000 1.154 118 R HN 0.761 8.945 8.270 0.047 0.114 0.458 119 S N 7.166 122.911 115.700 0.076 0.000 2.465 119 S HA -0.014 4.504 4.470 0.081 0.000 0.280 119 S C 0.555 175.189 174.600 0.056 0.000 1.232 119 S CA -0.278 57.971 58.200 0.082 0.000 1.066 119 S CB 0.450 63.719 63.200 0.114 0.000 0.929 119 S HN 0.446 8.724 8.310 0.082 0.081 0.494 120 L N 6.899 128.148 121.223 0.045 0.000 2.201 120 L HA -0.288 4.070 4.340 0.029 0.000 0.212 120 L C 0.809 177.699 176.870 0.034 0.000 1.105 120 L CA 2.413 57.273 54.840 0.033 0.000 0.775 120 L CB -0.217 41.857 42.059 0.025 0.000 0.913 120 L HN 0.093 8.350 8.230 0.044 0.000 0.440 121 A N -3.255 119.590 122.820 0.043 0.000 2.076 121 A HA -0.151 4.188 4.320 0.032 0.000 0.220 121 A C 0.917 178.524 177.584 0.037 0.000 1.160 121 A CA 2.327 54.389 52.037 0.040 0.000 0.653 121 A CB 0.007 19.038 19.000 0.052 0.000 0.801 121 A HN 0.139 8.294 8.150 0.051 0.026 0.455 122 T N -7.362 107.216 114.554 0.041 0.000 3.262 122 T HA 0.073 4.441 4.350 0.029 0.000 0.300 122 T C -0.239 174.481 174.700 0.032 0.000 0.959 122 T CA -0.849 61.273 62.100 0.035 0.000 0.936 122 T CB 1.839 70.731 68.868 0.041 0.000 1.169 122 T HN -0.670 7.453 8.240 0.048 0.146 0.532 123 R N -1.888 118.631 120.500 0.032 0.000 3.741 123 R HA -0.484 3.872 4.340 0.026 0.000 0.292 123 R C -0.643 175.674 176.300 0.028 0.000 1.176 123 R CA 1.835 57.952 56.100 0.027 0.000 0.794 123 R CB -2.600 27.712 30.300 0.021 0.000 1.213 123 R HN -0.004 8.153 8.270 0.034 0.133 0.494 124 K N -2.025 118.397 120.400 0.037 0.000 2.267 124 K HA 0.131 4.468 4.320 0.028 0.000 0.236 124 K C -1.871 174.753 176.600 0.039 0.000 1.030 124 K CA -1.074 55.234 56.287 0.036 0.000 0.930 124 K CB 2.457 34.984 32.500 0.045 0.000 1.182 124 K HN -0.567 7.674 8.250 0.044 0.035 0.474 125 E N -2.885 117.332 120.200 0.028 0.000 2.363 125 E HA 0.696 5.228 4.350 0.045 -0.155 0.281 125 E C -2.095 174.488 176.600 -0.028 0.000 0.953 125 E CA -1.340 55.071 56.400 0.017 0.000 0.778 125 E CB 4.070 33.773 29.700 0.004 0.000 1.220 125 E HN 0.035 8.408 8.360 0.022 0.000 0.431 126 G N -1.171 107.606 108.800 -0.040 0.000 2.588 126 G HA2 0.425 4.162 3.960 -0.434 0.000 0.281 126 G HA3 0.425 4.409 3.960 -0.096 -0.082 0.281 126 G C -2.809 171.992 174.900 -0.164 0.000 1.223 126 G CA 0.583 45.556 45.100 -0.212 0.000 0.871 126 G HN 0.535 8.841 8.290 0.027 0.000 0.492 127 Y N -1.573 118.898 120.300 0.286 0.000 2.354 127 Y HA 0.572 5.496 4.550 0.337 -0.172 0.322 127 Y C -0.196 175.980 175.900 0.461 0.000 1.253 127 Y CA -0.812 57.509 58.100 0.369 0.000 1.272 127 Y CB 2.461 41.151 38.460 0.383 0.000 1.255 127 Y HN -0.522 7.657 8.280 -0.028 0.084 0.500 128 I N -7.333 113.582 120.570 0.575 0.000 2.651 128 I HA 0.501 5.074 4.170 0.671 0.000 0.287 128 I C -2.688 173.393 176.117 -0.059 0.000 1.244 128 I CA -3.001 58.543 61.300 0.408 0.000 1.061 128 I CB 2.791 40.934 38.000 0.239 0.000 1.286 128 I HN 0.133 8.689 8.210 0.578 0.000 0.434 129 P HA 0.061 3.778 4.420 -1.355 -0.111 0.254 129 P C 0.405 177.299 177.300 -0.677 0.000 1.186 129 P CA -0.026 62.525 63.100 -0.915 0.000 0.868 129 P CB -0.642 30.464 31.700 -0.989 0.000 0.856 130 S N 6.258 121.430 115.700 -0.880 0.000 2.500 130 S HA -0.334 3.661 4.470 -0.791 0.000 0.239 130 S C 1.266 175.437 174.600 -0.716 0.000 0.989 130 S CA 3.412 61.009 58.200 -1.005 0.000 0.951 130 S CB -0.649 61.305 63.200 -2.076 0.000 0.759 130 S HN 0.823 8.532 8.310 -1.001 0.000 0.523 131 N N 0.239 118.538 118.700 -0.668 0.000 2.573 131 N HA -0.288 4.130 4.740 -0.536 0.000 0.187 131 N C -0.213 174.905 175.510 -0.655 0.000 1.107 131 N CA 1.297 53.971 53.050 -0.626 0.000 0.918 131 N CB -1.007 37.072 38.487 -0.679 0.000 0.966 131 N HN 0.150 8.020 8.380 -0.746 0.062 0.448 132 Y N -2.572 117.585 120.300 -0.238 0.000 2.666 132 Y HA 0.157 4.748 4.550 0.068 0.000 0.264 132 Y C -2.180 173.738 175.900 0.030 0.000 1.054 132 Y CA -1.116 56.986 58.100 0.005 0.000 1.121 132 Y CB 0.410 38.886 38.460 0.028 0.000 1.190 132 Y HN -0.546 7.504 8.280 -0.270 0.068 0.587 133 V N -0.474 119.421 119.914 -0.031 0.000 3.167 133 V HA 0.529 4.706 4.120 -0.096 -0.114 0.310 133 V C -1.627 174.422 176.094 -0.074 0.000 1.207 133 V CA -2.769 59.462 62.300 -0.115 0.000 1.059 133 V CB 5.066 36.727 31.823 -0.269 0.000 1.079 133 V HN -0.756 7.348 8.190 -0.144 0.000 0.446 134 A N 1.197 123.990 122.820 -0.044 0.000 2.359 134 A HA 0.405 4.734 4.320 0.015 0.000 0.303 134 A C -1.786 175.832 177.584 0.056 0.000 1.066 134 A CA -1.303 50.738 52.037 0.007 0.000 0.730 134 A CB 2.763 21.756 19.000 -0.011 0.000 1.211 134 A HN 0.169 8.278 8.150 -0.068 0.000 0.439 135 R N 3.404 123.973 120.500 0.115 0.000 2.357 135 R HA -0.014 4.403 4.340 0.128 0.000 0.296 135 R C -1.040 175.287 176.300 0.045 0.000 1.052 135 R CA -0.100 56.070 56.100 0.118 0.000 0.988 135 R CB 0.553 30.952 30.300 0.164 0.000 1.025 135 R HN 0.392 8.735 8.270 0.122 0.000 0.469 136 V N 0.072 119.999 119.914 0.022 0.000 3.226 136 V HA 0.503 4.626 4.120 0.004 0.000 0.304 136 V C -2.123 173.967 176.094 -0.007 0.000 1.336 136 V CA -3.203 59.099 62.300 0.004 0.000 1.066 136 V CB 3.892 35.716 31.823 0.002 0.000 1.087 136 V HN 0.633 8.732 8.190 0.023 0.105 0.451 137 D N -2.910 117.484 120.400 -0.010 0.000 2.370 137 D HA 0.054 4.734 4.640 -0.020 -0.052 0.230 137 D C -0.759 175.534 176.300 -0.011 0.000 1.143 137 D CA -0.184 53.808 54.000 -0.015 0.000 0.834 137 D CB -0.263 40.528 40.800 -0.015 0.000 0.944 137 D HN 0.294 8.659 8.370 -0.008 0.000 0.504 138 S N 0.000 115.695 115.700 -0.009 0.000 2.498 138 S HA 0.000 4.466 4.470 -0.007 0.000 0.327 138 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 138 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 138 S HN 0.000 8.208 8.310 -0.007 0.097 0.517