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 5hck_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 4.463 4.470 -0.011 0.000 0.327 78 S C 0.000 174.591 174.600 -0.015 0.000 1.055 78 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 78 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 79 E N 1.536 121.725 120.200 -0.017 0.000 2.220 79 E HA -0.119 4.359 4.350 -0.022 -0.142 0.272 79 E C -1.143 175.442 176.600 -0.026 0.000 1.099 79 E CA 0.814 57.201 56.400 -0.022 0.000 0.907 79 E CB -0.165 29.521 29.700 -0.023 0.000 1.022 79 E HN 0.078 8.428 8.360 -0.016 0.000 0.428 80 D N 2.551 122.934 120.400 -0.029 0.000 2.958 80 D HA 0.230 4.849 4.640 -0.035 0.000 0.306 80 D C -1.204 175.070 176.300 -0.044 0.000 1.226 80 D CA -0.753 53.227 54.000 -0.033 0.000 1.032 80 D CB 3.140 43.926 40.800 -0.024 0.000 1.400 80 D HN -0.017 8.191 8.370 -0.028 0.145 0.587 81 I N -2.697 117.845 120.570 -0.046 0.000 2.997 81 I HA 0.336 4.462 4.170 -0.073 0.000 0.329 81 I C -2.169 173.926 176.117 -0.036 0.000 1.367 81 I CA -1.065 60.198 61.300 -0.062 0.000 0.902 81 I CB -1.279 36.667 38.000 -0.090 0.000 2.104 81 I HN 0.263 8.450 8.210 -0.038 0.000 0.581 82 I N 3.968 124.525 120.570 -0.023 0.000 2.385 82 I HA 0.333 4.596 4.170 -0.003 -0.096 0.294 82 I C -0.920 175.195 176.117 -0.004 0.000 0.988 82 I CA -0.656 60.639 61.300 -0.009 0.000 1.265 82 I CB 1.233 39.228 38.000 -0.010 0.000 1.388 82 I HN -0.169 8.025 8.210 -0.025 0.000 0.480 83 V N 3.297 123.212 119.914 0.002 0.000 3.103 83 V HA 1.094 5.369 4.120 0.003 -0.153 0.318 83 V C -2.150 173.919 176.094 -0.041 0.000 1.114 83 V CA -3.494 58.804 62.300 -0.003 0.000 1.020 83 V CB 3.238 35.080 31.823 0.033 0.000 1.085 83 V HN 1.062 9.255 8.190 0.004 0.000 0.446 84 V N 1.608 121.483 119.914 -0.065 0.000 2.483 84 V HA 0.532 4.739 4.120 -0.075 -0.132 0.297 84 V C -1.683 174.320 176.094 -0.151 0.000 1.027 84 V CA -3.308 58.940 62.300 -0.087 0.000 0.855 84 V CB 3.483 35.269 31.823 -0.062 0.000 0.995 84 V HN 0.443 8.492 8.190 -0.055 0.108 0.424 85 A N 9.128 131.827 122.820 -0.203 0.000 2.515 85 A HA 0.011 4.050 4.320 -0.468 0.000 0.263 85 A C -0.600 176.890 177.584 -0.157 0.000 1.096 85 A CA 0.506 52.361 52.037 -0.303 0.000 0.769 85 A CB -0.120 18.713 19.000 -0.278 0.000 1.040 85 A HN 0.379 8.341 8.150 -0.156 0.094 0.505 86 L N 3.477 124.567 121.223 -0.221 0.000 2.611 86 L HA 0.145 4.395 4.340 -0.393 -0.145 0.229 86 L C -0.989 175.294 176.870 -0.979 0.000 1.137 86 L CA -0.340 54.168 54.840 -0.554 0.000 0.901 86 L CB 0.270 41.937 42.059 -0.653 0.000 1.098 86 L HN -0.381 7.757 8.230 -0.153 0.000 0.456 87 Y N -4.697 115.699 120.300 0.161 0.000 2.581 87 Y HA 0.067 4.692 4.550 0.124 0.000 0.337 87 Y C -2.268 173.808 175.900 0.293 0.000 1.108 87 Y CA -2.059 56.147 58.100 0.177 0.000 1.033 87 Y CB 3.344 41.874 38.460 0.116 0.000 1.318 87 Y HN -0.919 7.377 8.280 0.146 0.071 0.459 88 D N -0.420 120.170 120.400 0.316 0.000 2.382 88 D HA -0.112 4.570 4.640 0.216 0.088 0.245 88 D C -1.354 175.025 176.300 0.132 0.000 1.120 88 D CA 0.517 54.634 54.000 0.195 0.000 0.890 88 D CB 0.650 41.507 40.800 0.094 0.000 1.201 88 D HN -0.043 8.490 8.370 0.272 0.000 0.433 89 Y N 3.509 123.590 120.300 -0.366 0.000 2.638 89 Y HA 0.146 4.517 4.550 -0.299 0.000 0.335 89 Y C -2.287 173.293 175.900 -0.533 0.000 1.155 89 Y CA -0.512 57.251 58.100 -0.562 0.000 1.046 89 Y CB 4.334 42.134 38.460 -1.100 0.000 1.303 89 Y HN 0.074 8.225 8.280 -0.214 0.000 0.460 90 E N 0.616 120.287 120.200 -0.882 0.000 2.317 90 E HA 0.181 4.347 4.350 -0.306 0.000 0.270 90 E C -1.234 175.167 176.600 -0.332 0.000 0.885 90 E CA -2.147 53.978 56.400 -0.459 0.000 0.760 90 E CB 2.917 32.400 29.700 -0.361 0.000 1.227 90 E HN 0.198 7.556 8.360 -1.671 0.000 0.434 91 A N 3.889 126.652 122.820 -0.095 0.000 2.507 91 A HA -0.137 4.295 4.320 0.187 0.000 0.235 91 A C -0.729 176.873 177.584 0.030 0.000 1.070 91 A CA 1.020 53.092 52.037 0.058 0.000 0.768 91 A CB 0.366 19.403 19.000 0.062 0.000 1.011 91 A HN 0.785 8.882 8.150 -0.087 0.000 0.502 92 I N -1.454 119.198 120.570 0.137 0.000 3.888 92 I HA 0.047 4.236 4.170 0.032 0.000 0.268 92 I C -0.092 176.121 176.117 0.160 0.000 1.118 92 I CA 0.667 62.030 61.300 0.105 0.000 1.352 92 I CB 0.227 38.300 38.000 0.122 0.000 1.742 92 I HN 0.145 8.528 8.210 0.244 -0.027 0.415 93 H N -0.043 119.114 119.070 0.147 0.000 2.211 93 H HA 0.083 4.742 4.556 0.172 0.000 0.327 93 H C 1.182 176.675 175.328 0.275 0.000 1.722 93 H CA -0.017 56.150 56.048 0.199 0.000 1.437 93 H CB 1.925 31.773 29.762 0.144 0.000 1.716 93 H HN -0.272 8.239 8.280 0.386 0.000 0.618 94 H N 0.295 119.416 119.070 0.086 0.000 2.300 94 H HA -0.140 4.431 4.556 0.024 0.000 0.302 94 H C 0.908 176.349 175.328 0.188 0.000 1.049 94 H CA 3.311 59.421 56.048 0.103 0.000 1.254 94 H CB 0.376 30.190 29.762 0.087 0.000 1.396 94 H HN 0.327 8.751 8.280 0.239 0.000 0.518 95 E N -0.411 120.031 120.200 0.403 0.000 2.676 95 E HA -0.075 4.304 4.350 0.048 0.000 0.318 95 E C -1.722 174.845 176.600 -0.055 0.000 1.514 95 E CA -0.781 55.657 56.400 0.063 0.000 1.667 95 E CB -1.724 27.905 29.700 -0.118 0.000 1.336 95 E HN 0.231 8.944 8.360 0.588 0.000 0.492 96 D N -0.366 120.176 120.400 0.238 0.000 2.478 96 D HA 0.001 5.051 4.640 0.578 -0.064 0.263 96 D C -0.858 175.577 176.300 0.224 0.000 1.153 96 D CA -1.435 52.788 54.000 0.373 0.000 1.038 96 D CB 1.302 42.348 40.800 0.410 0.000 1.120 96 D HN -0.107 8.318 8.370 0.229 0.082 0.564 97 L N -2.324 119.079 121.223 0.300 0.000 2.543 97 L HA 0.255 4.698 4.340 0.172 0.000 0.265 97 L C -1.660 175.369 176.870 0.266 0.000 0.945 97 L CA -0.065 54.927 54.840 0.252 0.000 0.869 97 L CB 3.676 45.900 42.059 0.274 0.000 1.294 97 L HN -0.027 8.452 8.230 0.415 0.000 0.405 98 S N 6.215 121.995 115.700 0.134 0.000 2.499 98 S HA 0.354 4.713 4.470 -0.185 0.000 0.279 98 S C -1.320 173.314 174.600 0.056 0.000 1.219 98 S CA -0.510 57.671 58.200 -0.032 0.000 1.062 98 S CB 0.940 64.110 63.200 -0.050 0.000 0.978 98 S HN 0.067 8.447 8.310 0.117 0.000 0.489 99 F N 0.502 120.551 119.950 0.165 0.000 2.764 99 F HA 0.488 5.067 4.527 0.087 0.000 0.347 99 F C -2.315 173.549 175.800 0.107 0.000 1.151 99 F CA -2.344 55.726 58.000 0.117 0.000 1.021 99 F CB 1.722 40.790 39.000 0.114 0.000 1.438 99 F HN -0.050 7.658 8.300 -0.987 0.000 0.516 100 Q N -1.834 118.218 119.800 0.419 0.000 2.572 100 Q HA 0.503 5.097 4.340 0.190 -0.140 0.284 100 Q C 1.329 177.494 176.000 0.276 0.000 1.091 100 Q CA -1.918 54.039 55.803 0.255 0.000 0.840 100 Q CB 3.851 32.672 28.738 0.138 0.000 1.433 100 Q HN 0.061 8.699 8.270 0.421 -0.116 0.471 101 K N 0.545 121.039 120.400 0.155 0.000 2.280 101 K HA -0.257 4.175 4.320 0.076 -0.066 0.202 101 K C -0.083 176.499 176.600 -0.030 0.000 1.047 101 K CA 2.356 58.678 56.287 0.059 0.000 0.942 101 K CB 0.309 32.828 32.500 0.033 0.000 0.739 101 K HN 0.283 8.890 8.250 0.124 -0.283 0.457 102 G N -5.521 103.285 108.800 0.010 0.000 4.803 102 G HA2 0.171 4.168 3.960 -0.062 0.000 0.266 102 G HA3 0.171 4.117 3.960 -0.023 0.000 0.266 102 G C -1.351 173.553 174.900 0.006 0.000 1.111 102 G CA -0.648 44.439 45.100 -0.022 0.000 0.874 102 G HN -0.157 8.118 8.290 0.051 0.047 0.555 103 D N 0.362 120.782 120.400 0.034 0.000 2.432 103 D HA 0.211 4.879 4.640 0.045 0.000 0.258 103 D C -1.354 174.949 176.300 0.006 0.000 1.146 103 D CA -0.543 53.487 54.000 0.049 0.000 1.015 103 D CB 2.402 43.281 40.800 0.131 0.000 1.107 103 D HN -0.745 7.655 8.370 0.051 0.000 0.529 104 Q N -1.100 118.710 119.800 0.016 0.000 2.340 104 Q HA 0.496 4.954 4.340 -0.024 -0.132 0.268 104 Q C -1.307 174.698 176.000 0.009 0.000 1.031 104 Q CA -0.657 55.144 55.803 -0.002 0.000 0.804 104 Q CB 2.902 31.642 28.738 0.003 0.000 1.286 104 Q HN 0.327 8.619 8.270 0.036 0.000 0.448 105 M N 2.224 121.820 119.600 -0.006 0.000 2.501 105 M HA 0.378 4.990 4.480 0.030 -0.114 0.293 105 M C -2.265 174.042 176.300 0.012 0.000 1.192 105 M CA -0.605 54.703 55.300 0.013 0.000 0.886 105 M CB 4.883 37.486 32.600 0.005 0.000 1.710 105 M HN 0.965 9.240 8.290 -0.025 0.000 0.457 106 V N 0.771 120.698 119.914 0.021 0.000 2.716 106 V HA 0.179 4.303 4.120 0.007 0.000 0.304 106 V C -1.007 175.103 176.094 0.026 0.000 1.053 106 V CA -1.729 60.580 62.300 0.015 0.000 0.984 106 V CB 1.184 33.014 31.823 0.011 0.000 1.021 106 V HN 0.582 8.687 8.190 0.028 0.103 0.467 107 V N 2.674 122.597 119.914 0.014 0.000 2.481 107 V HA -0.007 4.255 4.120 0.063 -0.105 0.286 107 V C -0.509 175.587 176.094 0.003 0.000 1.042 107 V CA -0.669 61.644 62.300 0.022 0.000 0.928 107 V CB 0.259 32.072 31.823 -0.017 0.000 0.986 107 V HN 0.258 8.351 8.190 -0.002 0.096 0.462 108 L N 5.568 126.803 121.223 0.020 0.000 2.298 108 L HA 0.075 4.416 4.340 0.001 0.000 0.209 108 L C 0.448 177.315 176.870 -0.005 0.000 1.084 108 L CA 1.818 56.663 54.840 0.009 0.000 0.816 108 L CB 1.236 43.309 42.059 0.023 0.000 0.967 108 L HN 0.926 9.076 8.230 0.049 0.109 0.460 109 E N -3.681 116.516 120.200 -0.005 0.000 2.447 109 E HA 0.192 4.508 4.350 -0.057 0.000 0.279 109 E C -1.873 174.657 176.600 -0.118 0.000 1.053 109 E CA -0.962 55.416 56.400 -0.037 0.000 0.840 109 E CB 4.078 33.787 29.700 0.016 0.000 1.409 109 E HN -0.764 7.609 8.360 0.021 0.000 0.461 110 E N -0.231 119.862 120.200 -0.177 0.000 2.216 110 E HA 0.244 4.154 4.350 -0.733 0.000 0.260 110 E C -1.068 175.436 176.600 -0.161 0.000 0.880 110 E CA -0.457 55.702 56.400 -0.402 0.000 0.765 110 E CB 1.329 30.768 29.700 -0.435 0.000 1.174 110 E HN 0.448 8.738 8.360 -0.116 0.000 0.417 111 S N 3.603 119.317 115.700 0.023 0.000 2.783 111 S HA -0.008 4.535 4.470 0.122 0.000 0.205 111 S C -0.028 174.765 174.600 0.321 0.000 0.910 111 S CA 0.057 58.389 58.200 0.220 0.000 0.861 111 S CB 0.883 64.286 63.200 0.338 0.000 0.830 111 S HN 0.420 8.748 8.310 0.030 0.000 0.630 112 G N 0.226 109.402 108.800 0.626 0.000 2.838 112 G HA2 0.028 4.320 3.960 0.554 0.000 0.118 112 G HA3 0.028 4.166 3.960 0.297 0.000 0.118 112 G C 0.245 175.344 174.900 0.331 0.000 1.028 112 G CA 0.931 46.336 45.100 0.508 0.000 1.360 112 G HN -0.596 8.201 8.290 0.844 0.000 0.575 113 E N 1.881 122.185 120.200 0.173 0.000 2.051 113 E HA -0.201 4.093 4.350 -0.093 0.000 0.192 113 E C -0.453 176.023 176.600 -0.207 0.000 0.991 113 E CA 2.114 58.538 56.400 0.040 0.000 0.799 113 E CB 0.734 30.596 29.700 0.271 0.000 0.748 113 E HN 0.326 8.812 8.360 0.211 0.000 0.449 114 W N -4.257 116.917 121.300 -0.211 0.000 2.785 114 W HA 0.138 4.551 4.660 -0.413 0.000 0.333 114 W C -0.719 175.836 176.519 0.060 0.000 1.062 114 W CA -1.011 56.200 57.345 -0.223 0.000 1.233 114 W CB 2.353 31.755 29.460 -0.097 0.000 1.413 114 W HN -0.595 7.800 8.180 0.359 0.000 0.489 115 W N 1.398 122.846 121.300 0.248 0.000 2.736 115 W HA 0.431 5.205 4.660 0.189 0.000 0.355 115 W C -1.545 175.114 176.519 0.234 0.000 1.102 115 W CA -2.861 54.598 57.345 0.190 0.000 1.164 115 W CB 2.737 32.240 29.460 0.072 0.000 1.422 115 W HN 0.087 8.276 8.180 0.014 0.000 0.572 116 K N 0.899 121.534 120.400 0.393 0.000 2.253 116 K HA 0.721 5.356 4.320 0.183 -0.205 0.277 116 K C -1.345 175.342 176.600 0.145 0.000 1.053 116 K CA -0.831 55.579 56.287 0.204 0.000 0.892 116 K CB 1.760 34.329 32.500 0.114 0.000 1.102 116 K HN 0.426 8.890 8.250 0.356 0.000 0.469 117 A N 4.936 127.830 122.820 0.124 0.000 2.430 117 A HA 0.881 5.318 4.320 0.076 -0.072 0.300 117 A C -2.693 174.931 177.584 0.068 0.000 1.124 117 A CA -1.907 50.185 52.037 0.092 0.000 0.766 117 A CB 4.609 23.672 19.000 0.105 0.000 1.328 117 A HN 0.957 9.186 8.150 0.131 0.000 0.424 118 R N 0.072 120.603 120.500 0.053 0.000 2.310 118 R HA 0.536 5.053 4.340 0.052 -0.146 0.324 118 R C -0.529 175.804 176.300 0.055 0.000 0.955 118 R CA -1.743 54.386 56.100 0.048 0.000 0.830 118 R CB 2.680 32.999 30.300 0.031 0.000 1.154 118 R HN 0.744 8.925 8.270 0.046 0.116 0.458 119 S N 7.324 123.068 115.700 0.074 0.000 2.465 119 S HA 0.017 4.531 4.470 0.074 0.000 0.280 119 S C 0.403 175.036 174.600 0.056 0.000 1.232 119 S CA -0.045 58.202 58.200 0.079 0.000 1.066 119 S CB 0.610 63.879 63.200 0.115 0.000 0.929 119 S HN 0.458 8.742 8.310 0.084 0.076 0.494 120 L N 6.654 127.903 121.223 0.043 0.000 2.275 120 L HA -0.260 4.097 4.340 0.029 0.000 0.215 120 L C 0.713 177.603 176.870 0.034 0.000 1.119 120 L CA 2.184 57.043 54.840 0.032 0.000 0.790 120 L CB -0.141 41.932 42.059 0.024 0.000 0.919 120 L HN 0.127 8.382 8.230 0.042 0.000 0.443 121 A N -3.121 119.724 122.820 0.042 0.000 2.076 121 A HA -0.157 4.183 4.320 0.033 0.000 0.220 121 A C 0.891 178.497 177.584 0.037 0.000 1.160 121 A CA 2.323 54.384 52.037 0.041 0.000 0.653 121 A CB -0.026 19.006 19.000 0.053 0.000 0.801 121 A HN 0.185 8.335 8.150 0.050 0.030 0.455 122 T N -7.413 107.165 114.554 0.041 0.000 3.328 122 T HA 0.067 4.434 4.350 0.028 0.000 0.305 122 T C -0.306 174.413 174.700 0.031 0.000 0.939 122 T CA -0.852 61.269 62.100 0.034 0.000 0.950 122 T CB 1.818 70.710 68.868 0.040 0.000 1.182 122 T HN -0.687 7.543 8.240 0.047 0.038 0.545 123 R N -1.403 119.116 120.500 0.031 0.000 3.741 123 R HA -0.447 3.909 4.340 0.026 0.000 0.292 123 R C -0.528 175.790 176.300 0.029 0.000 1.176 123 R CA 1.718 57.834 56.100 0.027 0.000 0.794 123 R CB -2.279 28.033 30.300 0.020 0.000 1.213 123 R HN -0.155 8.001 8.270 0.033 0.134 0.494 124 K N -1.782 118.641 120.400 0.038 0.000 2.245 124 K HA 0.163 4.500 4.320 0.029 0.000 0.234 124 K C -1.922 174.705 176.600 0.044 0.000 1.021 124 K CA -1.226 55.084 56.287 0.038 0.000 0.898 124 K CB 2.670 35.197 32.500 0.046 0.000 1.163 124 K HN -0.566 7.681 8.250 0.045 0.030 0.459 125 E N -2.902 117.320 120.200 0.036 0.000 2.375 125 E HA 0.702 5.234 4.350 0.053 -0.150 0.280 125 E C -2.136 174.461 176.600 -0.005 0.000 0.972 125 E CA -1.473 54.944 56.400 0.028 0.000 0.782 125 E CB 4.153 33.860 29.700 0.012 0.000 1.229 125 E HN -0.012 8.365 8.360 0.029 0.000 0.439 126 G N -1.232 107.558 108.800 -0.016 0.000 2.635 126 G HA2 0.387 4.195 3.960 -0.339 0.000 0.194 126 G HA3 0.387 4.387 3.960 -0.042 -0.064 0.194 126 G C -2.665 172.137 174.900 -0.164 0.000 1.198 126 G CA 0.635 45.638 45.100 -0.162 0.000 0.972 126 G HN 0.572 8.883 8.290 0.036 0.000 0.520 127 Y N -0.987 119.485 120.300 0.286 0.000 2.354 127 Y HA 0.620 5.533 4.550 0.318 -0.172 0.322 127 Y C -0.074 176.053 175.900 0.378 0.000 1.253 127 Y CA -0.347 57.965 58.100 0.353 0.000 1.272 127 Y CB 2.565 41.274 38.460 0.416 0.000 1.255 127 Y HN -0.625 7.751 8.280 0.161 0.000 0.500 128 I N -6.652 114.187 120.570 0.449 0.000 2.571 128 I HA 0.540 4.912 4.170 0.336 0.000 0.286 128 I C -2.698 173.259 176.117 -0.267 0.000 1.134 128 I CA -3.147 58.244 61.300 0.152 0.000 1.052 128 I CB 2.754 40.774 38.000 0.033 0.000 1.237 128 I HN 0.280 8.784 8.210 0.491 0.000 0.435 129 P HA 0.163 3.423 4.420 -1.933 0.000 0.257 129 P C 0.451 177.266 177.300 -0.807 0.000 1.189 129 P CA 0.194 62.597 63.100 -1.162 0.000 0.780 129 P CB -0.078 31.039 31.700 -0.971 0.000 0.772 130 S N 6.489 121.555 115.700 -1.057 0.000 2.399 130 S HA -0.326 3.588 4.470 -0.927 0.000 0.231 130 S C 0.955 175.140 174.600 -0.691 0.000 1.022 130 S CA 3.665 61.192 58.200 -1.121 0.000 0.983 130 S CB -0.128 61.807 63.200 -2.108 0.000 0.803 130 S HN 0.456 8.002 8.310 -1.274 0.000 0.480 131 N N -0.856 117.446 118.700 -0.662 0.000 2.512 131 N HA -0.153 4.302 4.740 -0.476 0.000 0.183 131 N C -0.189 174.917 175.510 -0.672 0.000 1.073 131 N CA 1.352 54.043 53.050 -0.597 0.000 0.911 131 N CB -0.557 37.547 38.487 -0.637 0.000 0.964 131 N HN 0.276 8.173 8.380 -0.769 0.022 0.447 132 Y N -1.460 118.676 120.300 -0.274 0.000 2.617 132 Y HA 0.123 4.702 4.550 0.048 0.000 0.328 132 Y C -1.873 174.070 175.900 0.073 0.000 0.946 132 Y CA -0.780 57.301 58.100 -0.033 0.000 1.241 132 Y CB 0.078 38.461 38.460 -0.129 0.000 1.226 132 Y HN -0.578 7.347 8.280 -0.310 0.169 0.582 133 V N -0.876 119.056 119.914 0.029 0.000 3.258 133 V HA 0.350 4.522 4.120 -0.067 -0.093 0.299 133 V C -2.603 173.467 176.094 -0.040 0.000 1.376 133 V CA -2.916 59.345 62.300 -0.064 0.000 1.063 133 V CB 4.567 36.275 31.823 -0.191 0.000 1.103 133 V HN -0.876 7.222 8.190 -0.060 0.056 0.451 134 A N 3.097 125.890 122.820 -0.044 0.000 2.311 134 A HA 0.441 4.764 4.320 0.004 0.000 0.306 134 A C -1.892 175.701 177.584 0.015 0.000 1.189 134 A CA -1.203 50.827 52.037 -0.011 0.000 0.791 134 A CB 1.903 20.883 19.000 -0.034 0.000 1.172 134 A HN 0.225 8.329 8.150 -0.076 0.000 0.481 135 R N 4.794 125.329 120.500 0.057 0.000 2.254 135 R HA 0.021 4.395 4.340 0.056 0.000 0.318 135 R C -0.992 175.317 176.300 0.015 0.000 1.031 135 R CA -0.198 55.938 56.100 0.060 0.000 0.905 135 R CB 0.875 31.245 30.300 0.117 0.000 1.050 135 R HN 0.455 8.768 8.270 0.071 0.000 0.456 136 V N 2.628 122.541 119.914 -0.002 0.000 3.040 136 V HA 0.436 4.550 4.120 -0.011 0.000 0.312 136 V C -2.674 173.408 176.094 -0.020 0.000 1.115 136 V CA -3.463 58.830 62.300 -0.012 0.000 0.998 136 V CB 4.213 36.029 31.823 -0.012 0.000 1.042 136 V HN 0.940 9.017 8.190 -0.001 0.112 0.433 137 D N -0.016 120.370 120.400 -0.022 0.000 2.736 137 D HA 0.234 4.963 4.640 -0.029 -0.107 0.293 137 D C -0.787 175.501 176.300 -0.020 0.000 1.241 137 D CA -1.636 52.348 54.000 -0.026 0.000 0.965 137 D CB -1.124 39.659 40.800 -0.030 0.000 0.992 137 D HN 0.172 8.530 8.370 -0.019 0.000 0.510 138 S N 0.000 115.690 115.700 -0.017 0.000 2.498 138 S HA 0.000 4.584 4.470 -0.013 -0.122 0.327 138 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 138 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 138 S HN 0.000 8.300 8.310 -0.017 0.000 0.517