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 2hgh_1_A DATA FIRST_RESID 104 DATA SEQUENCE MYVCHFENCG KAFKKHNQLK VHQFSHTQQL PYECPHEGCD KRFSLPSRLK DATA SEQUENCE RHEKVHAGYP CKKDDSCSFV GKTWTLYLKH VAECHQD 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 104 M HA 0.000 4.620 4.480 0.234 0.000 0.227 104 M C 0.000 176.332 176.300 0.054 0.000 1.140 104 M CA 0.000 55.383 55.300 0.138 0.000 0.988 104 M CB 0.000 32.628 32.600 0.046 0.000 1.302 105 Y N 4.941 125.313 120.300 0.121 0.000 2.331 105 Y HA 0.363 4.993 4.550 0.133 0.000 0.338 105 Y C -1.638 174.372 175.900 0.183 0.000 0.976 105 Y CA -0.972 57.223 58.100 0.157 0.000 1.137 105 Y CB 2.029 40.607 38.460 0.196 0.000 1.172 105 Y HN 0.792 9.359 8.280 0.478 0.000 0.478 106 V N 3.375 123.350 119.914 0.103 0.000 2.513 106 V HA 0.449 4.772 4.120 0.088 -0.150 0.299 106 V C -1.134 174.817 176.094 -0.238 0.000 1.035 106 V CA -1.759 60.529 62.300 -0.021 0.000 0.889 106 V CB 2.802 34.594 31.823 -0.052 0.000 0.988 106 V HN 0.198 8.389 8.190 0.003 0.000 0.440 107 C N 7.980 127.289 119.300 0.016 0.000 2.576 107 C HA -0.026 4.449 4.460 0.026 0.000 0.401 107 C C -0.120 174.830 174.990 -0.066 0.000 1.314 107 C CA -0.001 59.053 59.018 0.059 0.000 1.855 107 C CB -0.032 27.945 27.740 0.397 0.000 2.537 107 C HN 0.716 8.934 8.230 0.160 0.108 0.578 108 H N 5.854 125.051 119.070 0.212 0.000 2.487 108 H HA 0.154 4.779 4.556 0.115 0.000 0.290 108 H C -0.353 175.032 175.328 0.094 0.000 1.081 108 H CA -2.233 53.891 56.048 0.126 0.000 1.116 108 H CB -0.999 28.806 29.762 0.072 0.000 1.560 108 H HN 0.345 8.630 8.280 0.008 0.000 0.548 109 F N 1.925 121.905 119.950 0.050 0.000 2.545 109 F HA -0.174 4.285 4.527 -0.114 0.000 0.348 109 F C 0.148 175.921 175.800 -0.045 0.000 1.163 109 F CA 0.246 58.173 58.000 -0.121 0.000 1.331 109 F CB 1.493 40.152 39.000 -0.569 0.000 1.138 109 F HN -0.884 7.553 8.300 0.358 0.078 0.602 110 E N 4.244 124.281 120.200 -0.271 0.000 2.491 110 E HA -0.359 3.950 4.350 -0.069 0.000 0.250 110 E C -0.289 176.388 176.600 0.128 0.000 1.061 110 E CA 1.806 58.159 56.400 -0.078 0.000 0.942 110 E CB -0.208 29.388 29.700 -0.174 0.000 0.957 110 E HN 0.219 7.950 8.360 -1.048 0.000 0.480 111 N N 2.178 120.944 118.700 0.109 0.000 2.828 111 N HA -0.326 4.470 4.740 0.093 0.000 0.248 111 N C -0.705 174.910 175.510 0.175 0.000 1.044 111 N CA 1.022 54.146 53.050 0.123 0.000 0.851 111 N CB -0.581 37.971 38.487 0.108 0.000 1.136 111 N HN 0.345 8.770 8.380 0.076 0.000 0.572 112 C N -0.476 118.968 119.300 0.239 0.000 3.400 112 C HA -0.046 4.587 4.460 0.288 0.000 0.290 112 C C 0.775 175.876 174.990 0.185 0.000 1.318 112 C CA 1.475 60.668 59.018 0.291 0.000 1.725 112 C CB 0.658 28.678 27.740 0.466 0.000 2.171 112 C HN 0.109 8.332 8.230 0.239 0.150 0.521 113 G N 0.686 109.592 108.800 0.178 0.000 2.153 113 G HA2 -0.392 3.735 3.960 0.139 0.000 0.252 113 G HA3 -0.392 3.623 3.960 0.092 0.000 0.252 113 G C -0.779 174.128 174.900 0.013 0.000 0.994 113 G CA 0.409 45.574 45.100 0.107 0.000 0.698 113 G HN -0.137 8.290 8.290 0.227 0.000 0.521 114 K N 0.033 120.421 120.400 -0.020 0.000 2.326 114 K HA -0.051 4.115 4.320 -0.257 0.000 0.275 114 K C -1.514 174.841 176.600 -0.410 0.000 1.018 114 K CA 0.304 56.435 56.287 -0.260 0.000 0.962 114 K CB 1.255 33.523 32.500 -0.387 0.000 0.953 114 K HN -0.757 7.501 8.250 0.087 0.044 0.475 115 A N 3.002 125.422 122.820 -0.667 0.000 2.355 115 A HA 0.490 4.788 4.320 -0.260 -0.135 0.317 115 A C -1.224 175.832 177.584 -0.880 0.000 1.094 115 A CA -1.071 50.652 52.037 -0.523 0.000 0.764 115 A CB 2.485 21.348 19.000 -0.228 0.000 1.230 115 A HN 0.059 7.846 8.150 -0.605 0.000 0.448 116 F N 0.388 120.347 119.950 0.015 0.000 2.577 116 F HA 0.344 4.873 4.527 0.004 0.000 0.318 116 F C 0.335 176.180 175.800 0.075 0.000 1.065 116 F CA -1.263 56.757 58.000 0.032 0.000 0.929 116 F CB 3.464 42.488 39.000 0.040 0.000 1.237 116 F HN 0.814 9.094 8.300 0.154 0.113 0.468 117 K N 1.411 121.926 120.400 0.191 0.000 2.097 117 K HA -0.233 4.158 4.320 0.117 0.000 0.205 117 K C -0.128 176.547 176.600 0.125 0.000 1.050 117 K CA 2.513 58.877 56.287 0.128 0.000 0.938 117 K CB 0.498 33.040 32.500 0.069 0.000 0.718 117 K HN 0.297 8.719 8.250 0.174 -0.068 0.442 118 K N -3.322 117.127 120.400 0.081 0.000 2.469 118 K HA 0.346 4.510 4.320 -0.260 0.000 0.254 118 K C 0.215 176.698 176.600 -0.195 0.000 0.939 118 K CA -1.915 54.276 56.287 -0.160 0.000 0.812 118 K CB 2.352 34.731 32.500 -0.201 0.000 1.301 118 K HN -0.427 8.189 8.250 0.149 -0.277 0.433 119 H N 3.446 122.265 119.070 -0.418 0.000 2.457 119 H HA -0.256 4.186 4.556 -0.191 0.000 0.294 119 H C 0.933 176.186 175.328 -0.124 0.000 1.064 119 H CA 3.233 59.060 56.048 -0.368 0.000 1.330 119 H CB -0.790 28.600 29.762 -0.620 0.000 1.395 119 H HN 0.533 8.139 8.280 -1.124 0.000 0.541 120 N N 0.245 118.999 118.700 0.091 0.000 2.223 120 N HA -0.284 4.634 4.740 0.296 0.000 0.185 120 N C 2.043 177.621 175.510 0.113 0.000 1.016 120 N CA 3.122 56.288 53.050 0.194 0.000 0.863 120 N CB -1.397 37.182 38.487 0.154 0.000 0.983 120 N HN 0.570 8.790 8.380 -0.230 0.022 0.429 121 Q N 0.379 120.182 119.800 0.005 0.000 2.123 121 Q HA -0.264 4.074 4.340 -0.004 0.000 0.199 121 Q C 1.939 177.658 176.000 -0.469 0.000 0.966 121 Q CA 2.731 58.489 55.803 -0.074 0.000 0.845 121 Q CB -0.119 28.663 28.738 0.072 0.000 0.907 121 Q HN -0.492 7.633 8.270 -0.018 0.135 0.439 122 L N 1.314 122.261 121.223 -0.459 0.000 2.017 122 L HA -0.327 2.994 4.340 -1.700 0.000 0.208 122 L C 1.327 178.041 176.870 -0.259 0.000 1.073 122 L CA 3.276 57.739 54.840 -0.629 0.000 0.745 122 L CB -0.468 41.579 42.059 -0.020 0.000 0.894 122 L HN -0.421 7.646 8.230 -0.144 0.076 0.432 123 K N -1.538 118.828 120.400 -0.056 0.000 2.097 123 K HA -0.376 3.960 4.320 0.026 0.000 0.206 123 K C 2.520 179.167 176.600 0.079 0.000 1.049 123 K CA 3.686 59.985 56.287 0.020 0.000 0.933 123 K CB -0.259 32.256 32.500 0.025 0.000 0.717 123 K HN 0.129 8.271 8.250 -0.004 0.105 0.442 124 V N -0.691 119.296 119.914 0.122 0.000 2.332 124 V HA -0.426 4.071 4.120 0.629 0.000 0.248 124 V C 2.073 178.175 176.094 0.013 0.000 1.055 124 V CA 4.175 66.646 62.300 0.286 0.000 1.038 124 V CB 0.002 31.964 31.823 0.232 0.000 0.651 124 V HN -0.147 8.014 8.190 0.076 0.074 0.450 125 H N -0.823 118.071 119.070 -0.293 0.000 2.357 125 H HA -0.247 4.104 4.556 -0.342 0.000 0.301 125 H C 2.958 178.126 175.328 -0.267 0.000 1.082 125 H CA 3.514 59.350 56.048 -0.352 0.000 1.342 125 H CB 0.337 29.793 29.762 -0.509 0.000 1.389 125 H HN -0.211 7.836 8.280 -0.251 0.082 0.511 126 Q N -0.439 119.292 119.800 -0.115 0.000 2.167 126 Q HA -0.336 4.061 4.340 0.094 0.000 0.202 126 Q C 1.919 177.891 176.000 -0.046 0.000 0.970 126 Q CA 2.646 58.451 55.803 0.004 0.000 0.855 126 Q CB 0.076 28.898 28.738 0.141 0.000 0.911 126 Q HN 0.035 8.295 8.270 -0.015 0.000 0.438 127 F N 0.791 120.679 119.950 -0.102 0.000 2.236 127 F HA -0.134 4.351 4.527 -0.069 0.000 0.302 127 F C 1.251 176.973 175.800 -0.130 0.000 1.073 127 F CA 1.395 59.338 58.000 -0.095 0.000 1.336 127 F CB -0.744 38.209 39.000 -0.079 0.000 1.040 127 F HN -0.055 8.287 8.300 0.095 0.015 0.507 128 S N -0.709 114.536 115.700 -0.759 0.000 2.355 128 S HA -0.335 3.715 4.470 -0.700 0.000 0.222 128 S C 1.513 175.854 174.600 -0.432 0.000 1.031 128 S CA 2.741 60.503 58.200 -0.730 0.000 0.993 128 S CB -0.230 62.450 63.200 -0.867 0.000 0.859 128 S HN -0.419 7.266 8.310 -0.795 0.149 0.453 129 H N -1.777 116.970 119.070 -0.537 0.000 2.387 129 H HA -0.097 4.113 4.556 -0.578 0.000 0.299 129 H C 1.853 177.015 175.328 -0.275 0.000 1.090 129 H CA 2.538 58.215 56.048 -0.619 0.000 1.332 129 H CB 0.358 29.326 29.762 -1.324 0.000 1.386 129 H HN -0.531 7.355 8.280 -0.527 0.077 0.516 130 T N -4.792 109.764 114.554 0.003 0.000 3.067 130 T HA -0.110 4.311 4.350 0.119 0.000 0.261 130 T C 0.558 175.298 174.700 0.067 0.000 1.110 130 T CA 0.399 62.549 62.100 0.082 0.000 1.113 130 T CB 0.764 69.698 68.868 0.108 0.000 0.917 130 T HN -0.225 8.003 8.240 -0.019 0.000 0.499 131 Q N -2.147 117.683 119.800 0.051 0.000 2.481 131 Q HA -0.408 4.006 4.340 0.087 -0.022 0.272 131 Q C -1.590 174.481 176.000 0.119 0.000 1.157 131 Q CA 1.409 57.259 55.803 0.079 0.000 0.935 131 Q CB -1.597 27.161 28.738 0.033 0.000 1.338 131 Q HN -0.028 8.084 8.270 -0.001 0.157 0.494 132 Q N -3.902 115.992 119.800 0.158 0.000 2.433 132 Q HA 0.268 4.625 4.340 0.028 0.000 0.279 132 Q C -1.933 174.069 176.000 0.002 0.000 1.105 132 Q CA -2.130 53.712 55.803 0.065 0.000 0.815 132 Q CB 2.336 31.085 28.738 0.018 0.000 1.403 132 Q HN -0.519 7.843 8.270 0.205 0.031 0.435 133 L N 0.130 121.228 121.223 -0.208 0.000 2.289 133 L HA 0.378 4.117 4.340 -1.002 0.000 0.285 133 L C -0.380 176.268 176.870 -0.370 0.000 1.049 133 L CA -2.988 51.544 54.840 -0.514 0.000 0.804 133 L CB 1.176 42.950 42.059 -0.475 0.000 1.195 133 L HN 0.251 8.384 8.230 -0.160 0.000 0.428 134 P HA 0.044 4.272 4.420 -0.320 0.000 0.219 134 P C -0.525 176.471 177.300 -0.507 0.000 1.154 134 P CA 1.064 63.873 63.100 -0.485 0.000 0.826 134 P CB 0.695 31.980 31.700 -0.692 0.000 0.795 135 Y N -0.308 119.943 120.300 -0.081 0.000 2.594 135 Y HA 0.053 4.621 4.550 0.029 0.000 0.342 135 Y C -1.424 174.524 175.900 0.080 0.000 1.010 135 Y CA -1.618 56.499 58.100 0.028 0.000 1.270 135 Y CB -1.084 37.425 38.460 0.082 0.000 1.125 135 Y HN -0.626 7.527 8.280 -0.211 0.000 0.513 136 E N 2.641 122.918 120.200 0.129 0.000 2.204 136 E HA 0.362 4.863 4.350 0.048 -0.122 0.276 136 E C -1.191 175.527 176.600 0.196 0.000 0.974 136 E CA -2.403 54.056 56.400 0.098 0.000 0.815 136 E CB 1.484 31.188 29.700 0.005 0.000 1.119 136 E HN 0.121 8.527 8.360 0.076 0.000 0.393 137 C N 5.185 124.630 119.300 0.241 0.000 2.566 137 C HA 0.296 4.947 4.460 0.318 0.000 0.393 137 C C -0.908 174.193 174.990 0.185 0.000 1.309 137 C CA -2.481 56.717 59.018 0.300 0.000 1.801 137 C CB -0.069 27.935 27.740 0.440 0.000 2.493 137 C HN 0.439 8.771 8.230 0.169 0.000 0.575 138 P HA 0.038 4.491 4.420 0.055 0.000 0.261 138 P C -1.154 176.171 177.300 0.042 0.000 1.268 138 P CA -0.434 62.712 63.100 0.077 0.000 0.833 138 P CB 0.030 31.766 31.700 0.060 0.000 1.231 139 H N 2.189 121.232 119.070 -0.045 0.000 2.871 139 H HA -0.075 4.387 4.556 -0.157 0.000 0.355 139 H C 0.048 175.303 175.328 -0.123 0.000 1.092 139 H CA 0.098 56.038 56.048 -0.180 0.000 1.420 139 H CB 1.140 30.568 29.762 -0.558 0.000 1.400 139 H HN -0.663 7.660 8.280 0.197 0.075 0.604 140 E N 5.701 125.431 120.200 -0.783 0.000 2.328 140 E HA -0.296 3.912 4.350 -0.235 0.000 0.265 140 E C 0.480 176.932 176.600 -0.245 0.000 1.057 140 E CA 1.708 57.851 56.400 -0.429 0.000 0.916 140 E CB -0.302 29.155 29.700 -0.405 0.000 0.993 140 E HN 0.500 8.092 8.360 -1.279 0.000 0.446 141 G N 3.389 112.146 108.800 -0.071 0.000 2.175 141 G HA2 -0.380 3.590 3.960 0.017 0.000 0.244 141 G HA3 -0.380 3.606 3.960 0.044 0.000 0.244 141 G C -0.802 174.161 174.900 0.105 0.000 0.982 141 G CA -0.328 44.788 45.100 0.027 0.000 0.641 141 G HN 0.608 8.857 8.290 -0.070 0.000 0.527 142 C N -0.110 119.266 119.300 0.127 0.000 2.399 142 C HA 0.217 4.802 4.460 0.208 0.000 0.348 142 C C -1.676 173.381 174.990 0.111 0.000 1.183 142 C CA -0.391 58.745 59.018 0.198 0.000 2.023 142 C CB 1.141 29.098 27.740 0.361 0.000 2.361 142 C HN -0.185 8.022 8.230 0.064 0.061 0.521 143 D N 1.111 121.560 120.400 0.082 0.000 2.567 143 D HA 0.019 4.668 4.640 0.014 0.000 0.268 143 D C -0.739 175.523 176.300 -0.064 0.000 1.448 143 D CA -0.631 53.375 54.000 0.010 0.000 0.811 143 D CB 1.071 41.869 40.800 -0.003 0.000 1.192 143 D HN 0.153 8.583 8.370 0.101 0.000 0.488 144 K N 0.458 120.804 120.400 -0.089 0.000 2.382 144 K HA -0.034 4.087 4.320 -0.332 0.000 0.275 144 K C -0.793 175.512 176.600 -0.492 0.000 1.009 144 K CA 0.355 56.442 56.287 -0.332 0.000 0.970 144 K CB 0.589 32.840 32.500 -0.415 0.000 0.934 144 K HN -0.597 7.663 8.250 0.016 0.000 0.479 145 R N 0.590 120.604 120.500 -0.811 0.000 2.795 145 R HA 0.763 4.977 4.340 -0.455 -0.147 0.275 145 R C -0.743 174.847 176.300 -1.183 0.000 0.981 145 R CA -1.497 54.163 56.100 -0.733 0.000 0.917 145 R CB 3.312 33.389 30.300 -0.372 0.000 1.202 145 R HN 0.183 7.983 8.270 -0.783 0.000 0.469 146 F N -0.048 119.844 119.950 -0.097 0.000 2.620 146 F HA 0.483 4.948 4.527 -0.103 0.000 0.320 146 F C -0.116 175.612 175.800 -0.119 0.000 1.069 146 F CA -1.655 56.296 58.000 -0.081 0.000 0.953 146 F CB 3.846 42.832 39.000 -0.023 0.000 1.322 146 F HN 0.690 8.824 8.300 -0.075 0.121 0.479 147 S N -0.796 114.926 115.700 0.036 0.000 2.446 147 S HA -0.117 3.852 4.470 -0.834 0.000 0.225 147 S C -1.362 173.399 174.600 0.268 0.000 1.016 147 S CA 1.868 60.012 58.200 -0.094 0.000 0.943 147 S CB 0.519 63.840 63.200 0.202 0.000 0.786 147 S HN 0.111 8.507 8.310 0.143 0.000 0.508 148 L N -2.867 118.422 121.223 0.109 0.000 2.333 148 L HA 0.477 4.665 4.340 -0.253 0.000 0.263 148 L C -1.487 174.886 176.870 -0.828 0.000 1.014 148 L CA -3.192 51.484 54.840 -0.274 0.000 0.820 148 L CB 2.271 44.265 42.059 -0.107 0.000 1.352 148 L HN -0.601 7.707 8.230 0.130 0.000 0.421 149 P HA -0.015 3.796 4.420 -1.014 0.000 0.217 149 P C 1.533 178.587 177.300 -0.410 0.000 1.151 149 P CA 2.503 65.037 63.100 -0.943 0.000 0.828 149 P CB 0.332 31.642 31.700 -0.649 0.000 0.788 150 S N -0.539 114.972 115.700 -0.315 0.000 2.402 150 S HA -0.214 4.144 4.470 -0.188 0.000 0.229 150 S C 2.078 176.547 174.600 -0.219 0.000 1.021 150 S CA 3.087 61.161 58.200 -0.211 0.000 0.974 150 S CB -0.341 62.766 63.200 -0.155 0.000 0.800 150 S HN 0.049 8.161 8.310 -0.331 0.000 0.484 151 R N 1.709 122.072 120.500 -0.227 0.000 2.090 151 R HA -0.120 4.099 4.340 -0.203 0.000 0.228 151 R C 1.852 177.818 176.300 -0.557 0.000 1.110 151 R CA 2.490 58.444 56.100 -0.242 0.000 0.973 151 R CB -0.728 29.540 30.300 -0.053 0.000 0.869 151 R HN -0.112 7.893 8.270 -0.235 0.124 0.440 152 L N 0.255 121.173 121.223 -0.508 0.000 2.056 152 L HA -0.278 3.223 4.340 -1.399 0.000 0.207 152 L C 1.114 177.790 176.870 -0.324 0.000 1.078 152 L CA 3.330 57.827 54.840 -0.572 0.000 0.749 152 L CB -0.416 41.619 42.059 -0.039 0.000 0.901 152 L HN -0.214 7.829 8.230 -0.312 0.000 0.433 153 K N -1.051 119.212 120.400 -0.230 0.000 2.063 153 K HA -0.435 3.811 4.320 -0.123 0.000 0.208 153 K C 2.457 178.936 176.600 -0.201 0.000 1.048 153 K CA 3.488 59.673 56.287 -0.171 0.000 0.928 153 K CB -0.293 32.117 32.500 -0.151 0.000 0.713 153 K HN 0.292 8.290 8.250 -0.234 0.111 0.442 154 R N -3.354 117.004 120.500 -0.237 0.000 2.075 154 R HA -0.260 3.959 4.340 -0.201 0.000 0.232 154 R C 2.996 179.152 176.300 -0.240 0.000 1.126 154 R CA 2.836 58.803 56.100 -0.222 0.000 0.963 154 R CB -0.251 29.927 30.300 -0.203 0.000 0.858 154 R HN -0.159 7.853 8.270 -0.256 0.105 0.435 155 H N 1.256 120.080 119.070 -0.410 0.000 2.387 155 H HA -0.224 4.190 4.556 -0.237 0.000 0.299 155 H C 2.208 177.416 175.328 -0.201 0.000 1.090 155 H CA 3.162 58.989 56.048 -0.367 0.000 1.332 155 H CB -0.128 29.170 29.762 -0.773 0.000 1.386 155 H HN 0.171 8.126 8.280 -0.420 0.073 0.516 156 E N -0.349 119.669 120.200 -0.303 0.000 2.160 156 E HA -0.385 3.923 4.350 -0.070 0.000 0.195 156 E C 1.527 177.966 176.600 -0.268 0.000 0.991 156 E CA 2.764 59.052 56.400 -0.187 0.000 0.810 156 E CB -0.257 29.398 29.700 -0.076 0.000 0.742 156 E HN 0.357 8.523 8.360 -0.201 0.074 0.466 157 K N -1.026 119.195 120.400 -0.298 0.000 2.211 157 K HA -0.297 3.813 4.320 -0.351 0.000 0.204 157 K C 2.022 178.389 176.600 -0.389 0.000 1.047 157 K CA 2.846 58.920 56.287 -0.355 0.000 0.935 157 K CB -0.382 31.914 32.500 -0.340 0.000 0.728 157 K HN -0.550 7.389 8.250 -0.278 0.143 0.452 158 V N -1.810 117.892 119.914 -0.353 0.000 2.343 158 V HA -0.475 3.708 4.120 0.105 0.000 0.247 158 V C 1.879 177.721 176.094 -0.421 0.000 1.051 158 V CA 4.237 66.358 62.300 -0.299 0.000 1.036 158 V CB -0.114 31.385 31.823 -0.540 0.000 0.654 158 V HN -0.123 7.637 8.190 -0.455 0.156 0.451 159 H N -1.802 117.073 119.070 -0.325 0.000 2.436 159 H HA -0.112 4.254 4.556 -0.316 0.000 0.294 159 H C 1.512 176.678 175.328 -0.271 0.000 1.048 159 H CA 2.134 57.967 56.048 -0.357 0.000 1.353 159 H CB -0.041 29.376 29.762 -0.576 0.000 1.414 159 H HN -0.659 7.158 8.280 -0.611 0.097 0.536 160 A N -2.276 120.431 122.820 -0.188 0.000 2.014 160 A HA -0.092 4.142 4.320 -0.143 0.000 0.218 160 A C 0.010 177.441 177.584 -0.255 0.000 1.163 160 A CA 0.597 52.511 52.037 -0.206 0.000 0.652 160 A CB 0.768 19.620 19.000 -0.245 0.000 0.808 160 A HN -0.367 7.551 8.150 -0.235 0.091 0.449 161 G N -2.941 105.665 108.800 -0.323 0.000 2.756 161 G HA2 -0.309 3.721 3.960 -0.073 0.000 0.678 161 G HA3 -0.309 3.536 3.960 -0.191 0.000 0.678 161 G C -2.430 172.138 174.900 -0.554 0.000 1.349 161 G CA -0.425 44.516 45.100 -0.265 0.000 0.847 161 G HN -0.429 7.448 8.290 -0.349 0.203 0.548 162 Y N -2.139 118.102 120.300 -0.097 0.000 2.686 162 Y HA 0.274 4.742 4.550 -0.136 0.000 0.331 162 Y C -1.750 174.052 175.900 -0.163 0.000 0.996 162 Y CA -3.412 54.627 58.100 -0.101 0.000 1.293 162 Y CB 1.259 39.767 38.460 0.079 0.000 1.092 162 Y HN -0.070 8.173 8.280 0.121 0.109 0.524 163 P HA 0.220 4.741 4.420 -0.102 -0.162 0.279 163 P C -0.691 176.592 177.300 -0.029 0.000 1.239 163 P CA -1.214 61.831 63.100 -0.091 0.000 0.789 163 P CB 0.379 32.015 31.700 -0.107 0.000 0.933 164 C N 3.836 123.231 119.300 0.159 0.000 2.662 164 C HA -0.063 4.646 4.460 0.415 0.000 0.420 164 C C 0.419 175.491 174.990 0.138 0.000 1.314 164 C CA 0.285 59.476 59.018 0.289 0.000 1.963 164 C CB 0.485 28.484 27.740 0.433 0.000 2.686 164 C HN 0.451 8.782 8.230 0.168 0.000 0.609 165 K N 4.155 124.626 120.400 0.119 0.000 2.586 165 K HA 0.159 4.504 4.320 0.043 0.000 0.198 165 K C 0.193 176.792 176.600 -0.002 0.000 1.170 165 K CA -0.418 55.897 56.287 0.047 0.000 1.069 165 K CB 0.675 33.191 32.500 0.026 0.000 0.944 165 K HN 0.057 8.429 8.250 0.203 0.000 0.572 166 K N -0.331 120.013 120.400 -0.093 0.000 2.283 166 K HA -0.125 4.110 4.320 -0.141 0.000 0.202 166 K C -0.341 176.110 176.600 -0.249 0.000 1.048 166 K CA 1.069 57.178 56.287 -0.297 0.000 0.948 166 K CB 0.110 32.114 32.500 -0.826 0.000 0.742 166 K HN -0.422 7.806 8.250 -0.037 0.000 0.458 167 D N -3.187 117.133 120.400 -0.133 0.000 2.859 167 D HA 0.039 4.685 4.640 0.010 0.000 0.223 167 D C 0.364 176.698 176.300 0.058 0.000 1.218 167 D CA -0.187 53.824 54.000 0.018 0.000 0.850 167 D CB 2.481 43.367 40.800 0.143 0.000 1.656 167 D HN -0.682 7.594 8.370 -0.100 0.034 0.484 168 D N 2.890 123.320 120.400 0.050 0.000 2.218 168 D HA -0.140 4.524 4.640 0.040 0.000 0.204 168 D C 0.690 177.027 176.300 0.061 0.000 0.976 168 D CA 2.191 56.218 54.000 0.046 0.000 0.853 168 D CB 0.196 41.016 40.800 0.034 0.000 0.939 168 D HN 0.346 8.742 8.370 0.043 0.000 0.481 169 S N -1.556 114.191 115.700 0.078 0.000 2.614 169 S HA 0.031 4.541 4.470 0.066 0.000 0.230 169 S C -0.563 174.107 174.600 0.117 0.000 0.952 169 S CA -0.271 57.978 58.200 0.082 0.000 0.949 169 S CB 0.487 63.730 63.200 0.071 0.000 0.786 169 S HN -0.177 8.492 8.310 0.083 -0.310 0.478 170 C N 1.180 120.571 119.300 0.152 0.000 2.382 170 C HA 0.180 4.770 4.460 0.217 0.000 0.363 170 C C -0.501 174.585 174.990 0.160 0.000 1.213 170 C CA -0.485 58.661 59.018 0.212 0.000 2.363 170 C CB 0.911 28.849 27.740 0.329 0.000 2.397 170 C HN -0.513 7.618 8.230 0.130 0.177 0.573 171 S N 2.131 117.936 115.700 0.175 0.000 2.800 171 S HA 0.059 4.576 4.470 0.078 0.000 0.266 171 S C -0.575 174.081 174.600 0.095 0.000 1.029 171 S CA -0.649 57.615 58.200 0.107 0.000 1.302 171 S CB 1.076 64.322 63.200 0.077 0.000 1.212 171 S HN -0.018 8.429 8.310 0.230 0.000 0.683 172 F N 5.626 125.562 119.950 -0.024 0.000 2.572 172 F HA -0.091 4.392 4.527 -0.074 0.000 0.370 172 F C -1.848 173.891 175.800 -0.100 0.000 1.103 172 F CA 1.328 59.252 58.000 -0.127 0.000 1.286 172 F CB 1.274 40.005 39.000 -0.449 0.000 1.105 172 F HN -0.750 7.732 8.300 0.304 0.000 0.583 173 V N 7.176 126.455 119.914 -1.059 0.000 2.483 173 V HA 0.284 4.237 4.120 -0.559 -0.168 0.297 173 V C -0.687 174.702 176.094 -1.176 0.000 1.027 173 V CA -1.288 60.502 62.300 -0.849 0.000 0.855 173 V CB 2.774 34.365 31.823 -0.386 0.000 0.995 173 V HN -0.152 7.412 8.190 -1.044 0.000 0.424 174 G N 4.737 113.105 108.800 -0.720 0.000 2.370 174 G HA2 0.247 4.037 3.960 -0.283 0.000 0.272 174 G HA3 0.247 4.417 3.960 0.350 0.000 0.272 174 G C -0.265 174.683 174.900 0.080 0.000 1.208 174 G CA -0.936 44.082 45.100 -0.136 0.000 0.856 174 G HN 0.618 8.630 8.290 -0.283 0.108 0.500 175 K N 1.396 121.832 120.400 0.061 0.000 2.442 175 K HA -0.163 4.175 4.320 0.029 0.000 0.198 175 K C -1.067 175.628 176.600 0.158 0.000 1.042 175 K CA 1.875 58.207 56.287 0.074 0.000 0.958 175 K CB 0.392 32.920 32.500 0.046 0.000 0.766 175 K HN 0.389 8.661 8.250 0.037 0.000 0.474 176 T N -7.823 106.856 114.554 0.207 0.000 2.821 176 T HA 0.237 4.736 4.350 0.248 0.000 0.306 176 T C -0.977 173.608 174.700 -0.190 0.000 1.313 176 T CA -2.218 59.951 62.100 0.116 0.000 1.012 176 T CB 2.732 71.639 68.868 0.066 0.000 1.298 176 T HN -0.840 7.470 8.240 0.208 0.056 0.502 177 W N 2.479 123.230 121.300 -0.915 0.000 2.338 177 W HA -0.282 3.268 4.660 -1.850 0.000 0.304 177 W C 0.378 176.707 176.519 -0.316 0.000 1.212 177 W CA 3.373 60.069 57.345 -1.082 0.000 1.264 177 W CB -0.071 28.946 29.460 -0.737 0.000 1.142 177 W HN 0.827 8.804 8.180 -0.338 0.000 0.512 178 T N -2.197 112.259 114.554 -0.164 0.000 2.684 178 T HA -0.357 3.775 4.350 -0.362 0.000 0.267 178 T C 1.635 176.247 174.700 -0.147 0.000 1.036 178 T CA 3.318 65.293 62.100 -0.207 0.000 1.148 178 T CB -1.181 67.643 68.868 -0.073 0.000 0.863 178 T HN 0.074 8.298 8.240 -0.028 0.000 0.436 179 L N 0.659 121.883 121.223 0.002 0.000 2.131 179 L HA -0.305 4.075 4.340 0.066 0.000 0.210 179 L C 2.142 179.140 176.870 0.214 0.000 1.092 179 L CA 2.585 57.505 54.840 0.134 0.000 0.759 179 L CB -0.676 41.542 42.059 0.264 0.000 0.903 179 L HN -0.617 7.624 8.230 0.017 0.000 0.435 180 Y N 0.610 120.988 120.300 0.130 0.000 2.184 180 Y HA -0.365 4.443 4.550 0.431 0.000 0.290 180 Y C 1.520 177.379 175.900 -0.068 0.000 1.129 180 Y CA 3.203 61.418 58.100 0.192 0.000 1.144 180 Y CB -0.120 38.487 38.460 0.246 0.000 0.995 180 Y HN -0.704 7.588 8.280 0.210 0.115 0.513 181 L N -1.534 119.289 121.223 -0.667 0.000 2.046 181 L HA -0.563 3.157 4.340 -1.032 0.000 0.208 181 L C 2.344 178.923 176.870 -0.485 0.000 1.077 181 L CA 3.361 57.730 54.840 -0.785 0.000 0.747 181 L CB -0.391 41.194 42.059 -0.789 0.000 0.896 181 L HN 0.090 8.017 8.230 -0.506 0.000 0.432 182 K N -2.623 117.580 120.400 -0.328 0.000 2.097 182 K HA -0.399 3.782 4.320 -0.232 0.000 0.205 182 K C 2.110 178.554 176.600 -0.260 0.000 1.050 182 K CA 3.499 59.644 56.287 -0.236 0.000 0.938 182 K CB -0.110 32.300 32.500 -0.150 0.000 0.718 182 K HN 0.378 8.344 8.250 -0.292 0.108 0.442 183 H N 0.869 119.701 119.070 -0.397 0.000 2.353 183 H HA -0.253 4.025 4.556 -0.463 0.000 0.300 183 H C 1.978 177.079 175.328 -0.379 0.000 1.090 183 H CA 3.447 59.186 56.048 -0.515 0.000 1.327 183 H CB -0.111 29.051 29.762 -1.001 0.000 1.383 183 H HN -0.302 7.684 8.280 -0.192 0.179 0.508 184 V N 0.280 119.949 119.914 -0.407 0.000 2.295 184 V HA -0.528 3.575 4.120 -0.030 0.000 0.246 184 V C 2.023 177.957 176.094 -0.267 0.000 1.049 184 V CA 4.208 66.343 62.300 -0.275 0.000 1.024 184 V CB -0.132 31.456 31.823 -0.392 0.000 0.648 184 V HN 0.247 8.180 8.190 -0.428 0.000 0.447 185 A N -1.543 121.106 122.820 -0.285 0.000 1.972 185 A HA -0.282 3.932 4.320 -0.177 0.000 0.219 185 A C 1.370 178.819 177.584 -0.225 0.000 1.169 185 A CA 2.779 54.685 52.037 -0.218 0.000 0.635 185 A CB -0.405 18.476 19.000 -0.199 0.000 0.810 185 A HN -0.432 7.525 8.150 -0.321 0.000 0.446 186 E N -2.637 117.385 120.200 -0.296 0.000 2.140 186 E HA -0.060 4.162 4.350 -0.214 0.000 0.191 186 E C 1.647 178.029 176.600 -0.363 0.000 0.973 186 E CA 1.672 57.901 56.400 -0.286 0.000 0.829 186 E CB 0.977 30.512 29.700 -0.274 0.000 0.781 186 E HN -0.326 7.710 8.360 -0.348 0.115 0.466 187 C N -3.256 115.698 119.300 -0.578 0.000 2.735 187 C HA 0.039 4.177 4.460 -0.536 0.000 0.271 187 C C 0.314 174.755 174.990 -0.916 0.000 1.281 187 C CA 0.956 59.508 59.018 -0.776 0.000 1.719 187 C CB 2.163 29.206 27.740 -1.162 0.000 2.024 187 C HN 0.330 8.161 8.230 -0.665 0.000 0.566 188 H N -1.239 117.680 119.070 -0.251 0.000 2.651 188 H HA 0.304 4.794 4.556 -0.110 0.000 0.241 188 H C -0.997 174.254 175.328 -0.129 0.000 1.225 188 H CA -0.862 55.097 56.048 -0.149 0.000 0.942 188 H CB -0.557 29.135 29.762 -0.116 0.000 1.996 188 H HN -0.206 7.744 8.280 -0.386 0.098 0.600 189 Q N -1.073 118.672 119.800 -0.091 0.000 2.181 189 Q HA -0.231 4.062 4.340 -0.079 0.000 0.205 189 Q C -0.126 175.850 176.000 -0.041 0.000 0.980 189 Q CA 1.900 57.657 55.803 -0.077 0.000 0.862 189 Q CB 0.207 28.887 28.738 -0.097 0.000 0.905 189 Q HN 0.039 8.212 8.270 -0.161 0.000 0.429 190 D N 0.000 120.383 120.400 -0.028 0.000 6.856 190 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 190 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 190 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 190 D HN 0.000 8.328 8.370 -0.038 0.019 0.683