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 1pn5_17_A DATA FIRST_RESID 59 DATA SEQUENCE MAGGAWGRLA CYLEFLKKEE LKEFQLLLAN KAHSRSSSGE TPAQPEKTSG DATA SEQUENCE MEVASYLVAQ YGEQRAWDLA LHTWEQMGLR SLCAQAQEGA GHS 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 59 M HA 0.000 4.503 4.480 0.038 0.000 0.227 59 M C 0.000 176.293 176.300 -0.012 0.000 1.140 59 M CA 0.000 55.328 55.300 0.046 0.000 0.988 59 M CB 0.000 32.669 32.600 0.115 0.000 1.302 60 A N 0.667 123.478 122.820 -0.016 0.000 2.267 60 A HA 0.313 4.559 4.320 -0.124 0.000 0.276 60 A C -0.924 176.575 177.584 -0.141 0.000 1.336 60 A CA -0.225 51.766 52.037 -0.077 0.000 0.815 60 A CB 0.466 19.445 19.000 -0.035 0.000 1.256 60 A HN 0.340 8.504 8.150 0.023 0.000 0.512 61 G N -3.604 105.055 108.800 -0.236 0.000 4.677 61 G HA2 -0.068 3.906 3.960 0.024 0.000 0.225 61 G HA3 -0.068 3.085 3.960 -1.346 0.000 0.225 61 G C -0.364 174.497 174.900 -0.065 0.000 0.876 61 G CA -0.033 44.819 45.100 -0.415 0.000 0.652 61 G HN 0.009 8.205 8.290 -0.157 0.000 0.481 62 G N -1.171 107.668 108.800 0.066 0.000 2.450 62 G HA2 -0.217 3.763 3.960 0.033 0.000 0.220 62 G HA3 -0.217 3.950 3.960 0.083 -0.158 0.220 62 G C -0.075 174.907 174.900 0.137 0.000 1.130 62 G CA 0.609 45.756 45.100 0.079 0.000 0.760 62 G HN -0.021 8.318 8.290 0.082 0.000 0.557 63 A N -0.068 122.890 122.820 0.230 0.000 2.508 63 A HA 0.306 4.702 4.320 0.128 0.000 0.336 63 A C -1.828 175.941 177.584 0.308 0.000 1.360 63 A CA -0.655 51.501 52.037 0.198 0.000 0.841 63 A CB 0.111 19.202 19.000 0.152 0.000 1.136 63 A HN -0.469 7.824 8.150 0.300 0.036 0.489 64 W N 1.546 122.816 121.300 -0.050 0.000 3.018 64 W HA 0.020 4.654 4.660 -0.042 0.000 0.352 64 W C -0.067 176.405 176.519 -0.079 0.000 1.230 64 W CA 0.246 57.562 57.345 -0.048 0.000 1.162 64 W CB 3.154 32.602 29.460 -0.020 0.000 1.483 64 W HN -0.169 8.157 8.180 0.243 0.000 0.584 65 G N 1.434 110.356 108.800 0.204 0.000 4.163 65 G HA2 -0.456 3.585 3.960 0.136 0.000 0.300 65 G HA3 -0.456 3.571 3.960 0.111 0.000 0.300 65 G C 0.431 175.296 174.900 -0.059 0.000 1.488 65 G CA 0.868 46.029 45.100 0.102 0.000 1.052 65 G HN 0.080 8.482 8.290 0.188 0.000 0.687 66 R N 3.365 123.802 120.500 -0.105 0.000 2.103 66 R HA -0.352 3.801 4.340 -0.312 0.000 0.242 66 R C 1.690 177.793 176.300 -0.328 0.000 1.142 66 R CA 2.268 58.223 56.100 -0.243 0.000 0.960 66 R CB -0.152 30.052 30.300 -0.159 0.000 0.858 66 R HN -0.156 8.085 8.270 -0.049 0.000 0.439 67 L N -2.219 118.849 121.223 -0.258 0.000 1.997 67 L HA -0.340 3.571 4.340 -0.716 0.000 0.216 67 L C 1.024 177.788 176.870 -0.177 0.000 1.074 67 L CA 3.002 57.598 54.840 -0.407 0.000 0.763 67 L CB -0.131 41.686 42.059 -0.403 0.000 0.890 67 L HN -0.458 7.652 8.230 -0.200 0.000 0.434 68 A N -5.146 117.580 122.820 -0.156 0.000 2.167 68 A HA -0.165 4.141 4.320 -0.023 0.000 0.214 68 A C 1.311 178.866 177.584 -0.048 0.000 1.151 68 A CA 1.788 53.773 52.037 -0.087 0.000 0.735 68 A CB -0.917 17.985 19.000 -0.164 0.000 0.802 68 A HN -0.422 7.534 8.150 -0.173 0.090 0.467 69 C N -1.174 118.030 119.300 -0.161 0.000 2.429 69 C HA -0.366 4.190 4.460 -0.101 -0.157 0.277 69 C C 1.844 176.761 174.990 -0.120 0.000 1.262 69 C CA 4.382 63.279 59.018 -0.202 0.000 1.733 69 C CB -1.135 26.376 27.740 -0.381 0.000 2.010 69 C HN -0.486 7.443 8.230 -0.238 0.158 0.483 70 Y N -4.095 116.245 120.300 0.067 0.000 2.403 70 Y HA -0.198 4.329 4.550 -0.039 0.000 0.291 70 Y C 1.690 177.769 175.900 0.298 0.000 1.143 70 Y CA 2.088 60.273 58.100 0.142 0.000 1.257 70 Y CB -0.670 38.031 38.460 0.402 0.000 0.984 70 Y HN -0.728 7.372 8.280 -0.299 0.000 0.550 71 L N -4.184 117.276 121.223 0.394 0.000 2.585 71 L HA 0.115 4.698 4.340 0.405 0.000 0.226 71 L C 1.322 178.313 176.870 0.202 0.000 1.113 71 L CA -0.331 54.691 54.840 0.303 0.000 0.876 71 L CB -0.466 41.690 42.059 0.163 0.000 1.072 71 L HN -0.531 7.675 8.230 0.271 0.187 0.468 72 E N 2.066 122.373 120.200 0.179 0.000 2.158 72 E HA -0.272 4.113 4.350 0.057 0.000 0.191 72 E C 1.135 177.806 176.600 0.119 0.000 0.982 72 E CA 2.365 58.827 56.400 0.104 0.000 0.823 72 E CB -0.353 29.382 29.700 0.058 0.000 0.766 72 E HN -0.439 7.846 8.360 0.173 0.179 0.468 73 F N -2.351 117.600 119.950 0.001 0.000 2.780 73 F HA 0.045 4.564 4.527 -0.012 0.000 0.299 73 F C -0.276 175.525 175.800 0.002 0.000 1.146 73 F CA -0.747 57.247 58.000 -0.009 0.000 1.428 73 F CB 0.391 39.376 39.000 -0.026 0.000 1.115 73 F HN -0.687 7.914 8.300 0.501 0.000 0.583 74 L N 0.602 121.489 121.223 -0.561 0.000 2.468 74 L HA -0.103 3.674 4.340 -0.939 0.000 0.253 74 L C 0.368 177.041 176.870 -0.328 0.000 1.237 74 L CA -0.009 54.511 54.840 -0.533 0.000 0.823 74 L CB 0.181 42.183 42.059 -0.096 0.000 1.124 74 L HN -0.714 7.394 8.230 -0.082 0.073 0.504 75 K N -1.086 119.181 120.400 -0.222 0.000 2.433 75 K HA 0.306 4.569 4.320 -0.095 0.000 0.252 75 K C 0.900 177.468 176.600 -0.054 0.000 1.015 75 K CA -1.912 54.306 56.287 -0.115 0.000 0.860 75 K CB 2.697 35.131 32.500 -0.109 0.000 1.359 75 K HN -0.159 7.967 8.250 -0.207 0.000 0.452 76 K N 2.528 122.909 120.400 -0.031 0.000 2.097 76 K HA -0.361 3.959 4.320 0.000 0.000 0.214 76 K C 2.207 178.812 176.600 0.007 0.000 1.052 76 K CA 3.315 59.597 56.287 -0.008 0.000 0.932 76 K CB -0.365 32.128 32.500 -0.011 0.000 0.716 76 K HN 0.455 8.683 8.250 -0.038 0.000 0.455 77 E N -3.740 116.459 120.200 -0.001 0.000 2.333 77 E HA -0.207 4.150 4.350 0.012 0.000 0.198 77 E C 1.440 178.061 176.600 0.035 0.000 1.007 77 E CA 2.182 58.588 56.400 0.010 0.000 0.845 77 E CB -0.317 29.382 29.700 -0.002 0.000 0.766 77 E HN 0.443 8.781 8.360 -0.016 0.012 0.507 78 E N -3.398 116.833 120.200 0.052 0.000 2.535 78 E HA 0.069 4.493 4.350 0.124 0.000 0.216 78 E C 0.966 177.673 176.600 0.178 0.000 0.845 78 E CA 0.647 57.118 56.400 0.118 0.000 1.306 78 E CB 1.874 31.645 29.700 0.117 0.000 1.291 78 E HN -0.057 8.279 8.360 0.026 0.039 0.635 79 L N 2.532 123.824 121.223 0.114 0.000 2.056 79 L HA -0.277 4.157 4.340 0.156 0.000 0.207 79 L C 1.148 178.100 176.870 0.136 0.000 1.078 79 L CA 3.455 58.368 54.840 0.121 0.000 0.749 79 L CB 0.006 42.093 42.059 0.046 0.000 0.901 79 L HN 0.646 8.802 8.230 0.055 0.107 0.433 80 K N -0.496 119.955 120.400 0.086 0.000 2.007 80 K HA -0.300 4.052 4.320 0.053 0.000 0.206 80 K C 2.331 178.974 176.600 0.070 0.000 1.047 80 K CA 3.221 59.544 56.287 0.059 0.000 0.937 80 K CB -0.436 32.080 32.500 0.026 0.000 0.718 80 K HN 0.148 8.306 8.250 0.069 0.134 0.438 81 E N -0.670 119.575 120.200 0.074 0.000 2.118 81 E HA -0.292 4.069 4.350 0.018 0.000 0.195 81 E C 2.274 178.908 176.600 0.058 0.000 0.992 81 E CA 2.612 59.044 56.400 0.054 0.000 0.804 81 E CB -0.936 28.798 29.700 0.057 0.000 0.741 81 E HN -0.256 8.147 8.360 0.071 0.000 0.458 82 F N 0.884 120.823 119.950 -0.018 0.000 2.025 82 F HA -0.390 4.072 4.527 -0.108 0.000 0.297 82 F C 1.538 177.275 175.800 -0.106 0.000 1.132 82 F CA 4.012 61.961 58.000 -0.085 0.000 1.191 82 F CB 0.216 39.156 39.000 -0.100 0.000 0.963 82 F HN 0.319 8.673 8.300 0.290 0.120 0.481 83 Q N -1.528 118.374 119.800 0.171 0.000 2.291 83 Q HA -0.306 4.050 4.340 0.026 0.000 0.205 83 Q C 2.409 178.387 176.000 -0.036 0.000 0.970 83 Q CA 2.284 58.132 55.803 0.075 0.000 0.876 83 Q CB -0.781 28.042 28.738 0.142 0.000 0.935 83 Q HN -0.468 7.966 8.270 0.273 0.000 0.455 84 L N 0.609 121.807 121.223 -0.042 0.000 1.950 84 L HA -0.354 3.957 4.340 -0.048 0.000 0.210 84 L C 1.797 178.603 176.870 -0.106 0.000 1.079 84 L CA 3.039 57.844 54.840 -0.058 0.000 0.754 84 L CB 0.051 42.090 42.059 -0.033 0.000 0.889 84 L HN 0.091 8.209 8.230 -0.008 0.107 0.433 85 L N -2.690 118.454 121.223 -0.132 0.000 2.051 85 L HA -0.501 3.776 4.340 -0.105 0.000 0.214 85 L C 2.485 179.240 176.870 -0.192 0.000 1.076 85 L CA 3.007 57.756 54.840 -0.151 0.000 0.758 85 L CB -0.604 41.355 42.059 -0.167 0.000 0.890 85 L HN 0.186 8.246 8.230 -0.110 0.105 0.433 86 L N -0.265 120.768 121.223 -0.317 0.000 1.951 86 L HA -0.314 3.830 4.340 -0.326 0.000 0.222 86 L C 1.335 178.097 176.870 -0.180 0.000 1.078 86 L CA 3.257 57.901 54.840 -0.327 0.000 0.778 86 L CB -0.782 40.996 42.059 -0.469 0.000 0.893 86 L HN 0.021 8.006 8.230 -0.408 0.000 0.436 87 A N -3.958 118.788 122.820 -0.124 0.000 2.235 87 A HA -0.170 4.129 4.320 -0.036 0.000 0.208 87 A C 0.921 178.390 177.584 -0.192 0.000 1.172 87 A CA 1.520 53.507 52.037 -0.083 0.000 0.786 87 A CB -0.846 18.153 19.000 -0.002 0.000 0.804 87 A HN -0.324 7.679 8.150 -0.124 0.073 0.479 88 N N -1.724 116.876 118.700 -0.167 0.000 2.387 88 N HA -0.103 4.496 4.740 -0.234 0.000 0.176 88 N C 1.607 177.037 175.510 -0.133 0.000 1.022 88 N CA 1.247 54.195 53.050 -0.169 0.000 0.883 88 N CB 0.512 38.940 38.487 -0.098 0.000 1.019 88 N HN -0.270 7.835 8.380 -0.138 0.193 0.435 89 K N 1.366 121.717 120.400 -0.082 0.000 1.973 89 K HA -0.207 4.114 4.320 0.000 0.000 0.212 89 K C 0.103 176.699 176.600 -0.007 0.000 1.047 89 K CA 1.421 57.690 56.287 -0.031 0.000 0.937 89 K CB 0.248 32.739 32.500 -0.015 0.000 0.721 89 K HN -0.296 7.899 8.250 -0.092 0.000 0.440 90 A N -1.999 120.802 122.820 -0.032 0.000 2.313 90 A HA -0.085 4.295 4.320 0.100 0.000 0.261 90 A C -1.641 176.044 177.584 0.168 0.000 1.090 90 A CA 0.660 52.746 52.037 0.082 0.000 0.807 90 A CB 0.398 19.459 19.000 0.102 0.000 1.055 90 A HN -0.282 7.821 8.150 -0.079 0.000 0.492 91 H N -4.264 114.857 119.070 0.085 0.000 3.188 91 H HA -0.140 4.421 4.556 0.008 0.000 0.161 91 H C -2.139 173.194 175.328 0.009 0.000 1.059 91 H CA -0.590 55.476 56.048 0.031 0.000 0.905 91 H CB -0.535 29.242 29.762 0.026 0.000 1.886 91 H HN -0.099 8.342 8.280 0.267 0.000 0.282 92 S N -0.221 115.341 115.700 -0.230 0.000 2.523 92 S HA 0.218 4.427 4.470 -0.435 0.000 0.335 92 S C -1.274 173.161 174.600 -0.275 0.000 0.817 92 S CA 0.009 58.032 58.200 -0.297 0.000 0.800 92 S CB 1.331 64.472 63.200 -0.098 0.000 1.106 92 S HN -0.053 8.092 8.310 -0.275 0.000 0.490 93 R N 3.830 124.132 120.500 -0.329 0.000 5.225 93 R HA 0.435 4.696 4.340 -0.132 0.000 0.088 93 R C -0.804 175.409 176.300 -0.145 0.000 0.705 93 R CA 0.498 56.488 56.100 -0.183 0.000 1.064 93 R CB 0.333 30.546 30.300 -0.145 0.000 1.417 93 R HN 0.376 8.381 8.270 -0.442 0.000 0.390 94 S N -2.257 113.355 115.700 -0.148 0.000 3.294 94 S HA 0.128 4.547 4.470 -0.084 0.000 0.195 94 S C -1.581 172.984 174.600 -0.058 0.000 0.943 94 S CA 0.365 58.514 58.200 -0.086 0.000 1.266 94 S CB 0.652 63.821 63.200 -0.052 0.000 1.152 94 S HN 0.103 8.290 8.310 -0.204 0.000 0.386 95 S N 1.100 116.776 115.700 -0.041 0.000 2.881 95 S HA -0.038 4.450 4.470 0.030 0.000 0.852 95 S C -0.593 174.018 174.600 0.017 0.000 0.877 95 S CA 0.019 58.230 58.200 0.019 0.000 1.464 95 S CB 0.017 63.267 63.200 0.083 0.000 1.049 95 S HN 0.012 8.289 8.310 -0.054 0.000 0.322 96 S N 4.772 120.483 115.700 0.019 0.000 2.402 96 S HA -0.101 4.374 4.470 0.008 0.000 0.229 96 S C 0.424 175.035 174.600 0.018 0.000 1.021 96 S CA 0.948 59.157 58.200 0.014 0.000 0.974 96 S CB 0.006 63.213 63.200 0.013 0.000 0.800 96 S HN 0.307 8.632 8.310 0.025 0.000 0.484 97 G N 1.293 110.110 108.800 0.027 0.000 2.401 97 G HA2 -0.386 3.593 3.960 0.032 0.000 0.283 97 G HA3 -0.386 3.587 3.960 0.022 0.000 0.283 97 G C -0.689 174.223 174.900 0.020 0.000 1.117 97 G CA -0.299 44.816 45.100 0.026 0.000 1.051 97 G HN 0.164 8.464 8.290 0.035 0.010 0.510 98 E N 0.129 120.342 120.200 0.021 0.000 2.425 98 E HA -0.002 4.357 4.350 0.014 0.000 0.258 98 E C 0.124 176.733 176.600 0.014 0.000 1.151 98 E CA -0.169 56.240 56.400 0.016 0.000 0.958 98 E CB 1.105 30.816 29.700 0.018 0.000 0.968 98 E HN 0.039 8.415 8.360 0.027 0.000 0.451 99 T N 0.986 115.546 114.554 0.011 0.000 2.855 99 T HA 0.034 4.389 4.350 0.008 0.000 0.322 99 T C -1.324 173.381 174.700 0.007 0.000 1.088 99 T CA -0.914 61.191 62.100 0.008 0.000 1.104 99 T CB -0.144 68.728 68.868 0.006 0.000 0.996 99 T HN -0.050 8.196 8.240 0.010 0.000 0.549 100 P HA 0.044 4.466 4.420 0.003 0.000 0.274 100 P C -1.909 175.391 177.300 0.000 0.000 1.231 100 P CA -0.382 62.719 63.100 0.002 0.000 0.790 100 P CB 0.728 32.428 31.700 0.000 0.000 0.951 101 A N 1.145 123.963 122.820 -0.003 0.000 2.568 101 A HA 0.237 4.554 4.320 -0.005 0.000 0.291 101 A C -1.856 175.721 177.584 -0.012 0.000 1.159 101 A CA -0.225 51.808 52.037 -0.006 0.000 0.679 101 A CB 1.826 20.824 19.000 -0.003 0.000 1.285 101 A HN -0.058 8.090 8.150 -0.004 0.000 0.428 102 Q N 0.454 120.244 119.800 -0.017 0.000 2.353 102 Q HA 0.391 4.715 4.340 -0.026 0.000 0.268 102 Q C -2.106 173.872 176.000 -0.037 0.000 1.045 102 Q CA -1.860 53.928 55.803 -0.025 0.000 0.811 102 Q CB 1.124 29.850 28.738 -0.021 0.000 1.305 102 Q HN 0.044 8.305 8.270 -0.014 0.000 0.447 103 P HA 0.127 4.497 4.420 -0.083 0.000 0.279 103 P C -0.526 176.725 177.300 -0.082 0.000 1.239 103 P CA -0.368 62.676 63.100 -0.092 0.000 0.789 103 P CB 0.738 32.344 31.700 -0.156 0.000 0.933 104 E N 2.111 122.265 120.200 -0.077 0.000 2.422 104 E HA 0.011 4.336 4.350 -0.042 0.000 0.267 104 E C -0.902 175.662 176.600 -0.061 0.000 1.466 104 E CA -0.490 55.878 56.400 -0.053 0.000 1.767 104 E CB -1.518 28.163 29.700 -0.031 0.000 1.471 104 E HN 0.331 8.644 8.360 -0.080 0.000 0.446 105 K N 0.293 120.643 120.400 -0.084 0.000 2.664 105 K HA 0.338 4.630 4.320 -0.045 0.000 0.234 105 K C -0.704 175.863 176.600 -0.055 0.000 0.980 105 K CA -0.772 55.472 56.287 -0.072 0.000 0.996 105 K CB -0.062 32.377 32.500 -0.101 0.000 1.190 105 K HN -0.589 7.516 8.250 -0.092 0.090 0.479 106 T N -1.243 113.291 114.554 -0.033 0.000 3.251 106 T HA 0.036 4.374 4.350 -0.021 0.000 0.259 106 T C -0.115 174.574 174.700 -0.017 0.000 0.998 106 T CA -0.431 61.656 62.100 -0.022 0.000 0.905 106 T CB 0.273 69.130 68.868 -0.019 0.000 1.067 106 T HN -0.132 8.092 8.240 -0.028 0.000 0.569 107 S N -0.410 115.278 115.700 -0.020 0.000 2.503 107 S HA 0.257 4.718 4.470 -0.015 0.000 0.301 107 S C 1.099 175.682 174.600 -0.027 0.000 1.087 107 S CA -1.375 56.813 58.200 -0.020 0.000 1.042 107 S CB 3.117 66.306 63.200 -0.018 0.000 1.043 107 S HN -0.611 7.612 8.310 -0.026 0.071 0.489 108 G N 1.997 110.784 108.800 -0.022 0.000 2.442 108 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.219 108 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 108 G C 0.922 175.772 174.900 -0.083 0.000 1.141 108 G CA 2.657 47.744 45.100 -0.020 0.000 0.763 108 G HN 0.771 9.053 8.290 -0.014 0.000 0.554 109 M N -2.369 117.149 119.600 -0.137 0.000 2.319 109 M HA -0.057 4.177 4.480 -0.411 0.000 0.265 109 M C 1.512 177.604 176.300 -0.347 0.000 1.068 109 M CA 3.085 58.198 55.300 -0.312 0.000 1.118 109 M CB -0.617 31.827 32.600 -0.260 0.000 1.395 109 M HN -0.318 7.901 8.290 -0.092 0.016 0.435 110 E N 1.054 121.164 120.200 -0.150 0.000 2.122 110 E HA 0.003 4.306 4.350 -0.079 0.000 0.190 110 E C 2.677 179.278 176.600 0.000 0.000 0.977 110 E CA 2.281 58.641 56.400 -0.067 0.000 0.820 110 E CB 0.068 29.759 29.700 -0.015 0.000 0.770 110 E HN -0.604 7.600 8.360 -0.098 0.096 0.462 111 V N 0.786 120.702 119.914 0.003 0.000 2.332 111 V HA -0.502 3.711 4.120 0.156 0.000 0.248 111 V C 1.519 177.705 176.094 0.153 0.000 1.055 111 V CA 4.367 66.731 62.300 0.108 0.000 1.038 111 V CB -0.673 31.196 31.823 0.078 0.000 0.651 111 V HN -0.200 7.972 8.190 -0.030 0.000 0.450 112 A N 0.028 122.831 122.820 -0.028 0.000 1.841 112 A HA -0.390 3.941 4.320 0.018 0.000 0.216 112 A C 1.601 179.117 177.584 -0.112 0.000 1.199 112 A CA 3.472 55.437 52.037 -0.120 0.000 0.621 112 A CB -0.720 18.057 19.000 -0.372 0.000 0.835 112 A HN 0.165 8.258 8.150 -0.096 0.000 0.445 113 S N -1.124 114.432 115.700 -0.240 0.000 2.400 113 S HA -0.398 4.167 4.470 0.159 0.000 0.232 113 S C 1.989 176.688 174.600 0.164 0.000 1.025 113 S CA 3.325 61.553 58.200 0.046 0.000 0.993 113 S CB 0.099 63.411 63.200 0.187 0.000 0.808 113 S HN -0.421 7.623 8.310 -0.443 0.000 0.478 114 Y N 3.536 123.865 120.300 0.049 0.000 2.109 114 Y HA -0.397 4.210 4.550 0.096 0.000 0.285 114 Y C 1.244 177.220 175.900 0.128 0.000 1.131 114 Y CA 3.043 61.194 58.100 0.085 0.000 1.121 114 Y CB 0.172 38.671 38.460 0.064 0.000 0.987 114 Y HN -0.479 7.893 8.280 0.222 0.041 0.495 115 L N -1.680 119.510 121.223 -0.054 0.000 2.046 115 L HA -0.347 3.806 4.340 -0.312 0.000 0.208 115 L C 1.868 178.765 176.870 0.045 0.000 1.077 115 L CA 3.188 57.980 54.840 -0.079 0.000 0.747 115 L CB -0.228 41.887 42.059 0.092 0.000 0.896 115 L HN -0.002 8.363 8.230 0.225 0.000 0.432 116 V N -1.635 118.330 119.914 0.085 0.000 2.594 116 V HA -0.467 3.739 4.120 0.144 0.000 0.253 116 V C 0.631 176.788 176.094 0.105 0.000 1.069 116 V CA 4.433 66.810 62.300 0.128 0.000 1.082 116 V CB -0.560 31.366 31.823 0.171 0.000 0.680 116 V HN 0.133 8.373 8.190 0.084 0.000 0.469 117 A N -4.559 118.296 122.820 0.058 0.000 2.348 117 A HA 0.041 4.391 4.320 0.049 0.000 0.224 117 A C 1.112 178.665 177.584 -0.051 0.000 1.227 117 A CA 1.196 53.251 52.037 0.029 0.000 0.885 117 A CB -0.005 19.033 19.000 0.063 0.000 0.933 117 A HN -0.688 7.357 8.150 0.037 0.128 0.506 118 Q N -2.373 117.355 119.800 -0.120 0.000 2.259 118 Q HA -0.068 4.141 4.340 -0.219 0.000 0.201 118 Q C 0.826 176.670 176.000 -0.260 0.000 0.938 118 Q CA 2.038 57.707 55.803 -0.223 0.000 0.872 118 Q CB 1.211 29.721 28.738 -0.381 0.000 0.971 118 Q HN -0.113 7.968 8.270 -0.099 0.129 0.494 119 Y N -2.761 117.479 120.300 -0.100 0.000 2.569 119 Y HA 0.007 4.529 4.550 -0.047 0.000 0.278 119 Y C -0.078 175.809 175.900 -0.022 0.000 1.130 119 Y CA 0.788 58.858 58.100 -0.050 0.000 1.280 119 Y CB 1.715 40.152 38.460 -0.038 0.000 1.379 119 Y HN -0.136 8.289 8.280 0.242 0.000 0.508 120 G N -3.265 105.639 108.800 0.174 0.000 2.484 120 G HA2 -0.168 3.973 3.960 0.100 0.000 0.685 120 G HA3 -0.168 3.845 3.960 0.089 0.000 0.685 120 G C -0.244 174.737 174.900 0.134 0.000 1.294 120 G CA -0.573 44.598 45.100 0.118 0.000 0.879 120 G HN -0.916 7.501 8.290 0.212 0.000 0.646 121 E N 1.274 121.544 120.200 0.117 0.000 2.160 121 E HA -0.504 3.954 4.350 0.179 0.000 0.195 121 E C 1.252 177.952 176.600 0.167 0.000 0.991 121 E CA 3.981 60.474 56.400 0.154 0.000 0.810 121 E CB -0.055 29.737 29.700 0.155 0.000 0.742 121 E HN 0.498 8.919 8.360 0.101 0.000 0.466 122 Q N -1.390 118.444 119.800 0.057 0.000 1.917 122 Q HA -0.284 4.021 4.340 -0.059 0.000 0.205 122 Q C 2.092 178.154 176.000 0.102 0.000 0.988 122 Q CA 2.957 58.763 55.803 0.005 0.000 0.851 122 Q CB -0.676 28.021 28.738 -0.068 0.000 0.916 122 Q HN 0.131 8.399 8.270 0.031 0.020 0.424 123 R N -1.733 118.814 120.500 0.077 0.000 2.120 123 R HA -0.198 4.137 4.340 -0.008 0.000 0.234 123 R C 2.305 178.578 176.300 -0.045 0.000 1.123 123 R CA 1.641 57.748 56.100 0.012 0.000 0.975 123 R CB -1.343 28.987 30.300 0.050 0.000 0.866 123 R HN -0.009 8.314 8.270 0.089 0.000 0.446 124 A N -1.692 121.165 122.820 0.061 0.000 2.225 124 A HA -0.144 4.134 4.320 -0.071 0.000 0.215 124 A C -0.046 177.735 177.584 0.328 0.000 1.164 124 A CA 2.110 54.207 52.037 0.099 0.000 0.710 124 A CB -0.852 18.241 19.000 0.156 0.000 0.780 124 A HN -0.039 8.162 8.150 0.124 0.024 0.473 125 W N -2.901 118.416 121.300 0.029 0.000 3.638 125 W HA -0.040 4.633 4.660 0.022 0.000 0.226 125 W C -0.181 176.351 176.519 0.023 0.000 1.065 125 W CA 0.754 58.126 57.345 0.046 0.000 1.751 125 W CB 2.996 32.519 29.460 0.104 0.000 0.873 125 W HN -0.215 7.974 8.180 0.310 0.176 0.786 126 D N 1.065 121.530 120.400 0.109 0.000 2.190 126 D HA -0.350 4.294 4.640 0.005 0.000 0.200 126 D C 2.376 178.612 176.300 -0.106 0.000 0.992 126 D CA 4.016 58.019 54.000 0.005 0.000 0.854 126 D CB 0.013 40.844 40.800 0.051 0.000 0.936 126 D HN 0.218 8.742 8.370 0.256 0.000 0.462 127 L N -1.032 120.094 121.223 -0.161 0.000 2.068 127 L HA -0.169 4.038 4.340 -0.223 0.000 0.204 127 L C 1.296 178.004 176.870 -0.269 0.000 1.076 127 L CA 2.398 57.097 54.840 -0.235 0.000 0.753 127 L CB -0.090 41.772 42.059 -0.327 0.000 0.910 127 L HN -0.232 7.774 8.230 -0.137 0.142 0.439 128 A N -0.513 122.086 122.820 -0.367 0.000 1.948 128 A HA -0.360 3.559 4.320 -0.669 0.000 0.220 128 A C 2.063 179.233 177.584 -0.691 0.000 1.177 128 A CA 2.959 54.675 52.037 -0.536 0.000 0.636 128 A CB -0.771 17.984 19.000 -0.409 0.000 0.815 128 A HN -0.546 7.426 8.150 -0.297 0.000 0.449 129 L N -3.236 117.647 121.223 -0.566 0.000 1.989 129 L HA -0.409 3.773 4.340 -0.263 0.000 0.211 129 L C 1.995 178.796 176.870 -0.115 0.000 1.071 129 L CA 3.470 58.120 54.840 -0.316 0.000 0.749 129 L CB -1.497 40.437 42.059 -0.208 0.000 0.890 129 L HN 0.424 8.333 8.230 -0.536 0.000 0.431 130 H N -1.432 117.510 119.070 -0.212 0.000 2.387 130 H HA -0.253 4.253 4.556 -0.083 0.000 0.299 130 H C 1.959 177.181 175.328 -0.177 0.000 1.090 130 H CA 3.273 59.231 56.048 -0.150 0.000 1.332 130 H CB -0.306 29.368 29.762 -0.147 0.000 1.386 130 H HN -0.533 7.729 8.280 -0.030 0.000 0.516 131 T N 3.130 117.443 114.554 -0.402 0.000 2.881 131 T HA -0.416 3.549 4.350 -0.641 0.000 0.270 131 T C 1.451 175.987 174.700 -0.274 0.000 1.068 131 T CA 5.451 67.195 62.100 -0.592 0.000 1.131 131 T CB -0.708 67.519 68.868 -1.067 0.000 0.871 131 T HN -0.463 7.528 8.240 -0.256 0.096 0.479 132 W N 0.670 121.930 121.300 -0.066 0.000 2.355 132 W HA -0.354 4.412 4.660 0.176 0.000 0.309 132 W C 1.983 178.461 176.519 -0.067 0.000 1.206 132 W CA 1.939 59.300 57.345 0.027 0.000 1.284 132 W CB -0.257 29.183 29.460 -0.034 0.000 1.145 132 W HN -0.283 7.646 8.180 -0.177 0.145 0.502 133 E N -1.627 118.634 120.200 0.101 0.000 2.153 133 E HA -0.412 3.958 4.350 0.034 0.000 0.194 133 E C 2.790 179.348 176.600 -0.071 0.000 0.988 133 E CA 2.963 59.359 56.400 -0.006 0.000 0.811 133 E CB -0.401 29.265 29.700 -0.058 0.000 0.746 133 E HN -0.701 7.699 8.360 0.067 0.000 0.466 134 Q N -1.253 118.438 119.800 -0.181 0.000 2.084 134 Q HA -0.276 3.967 4.340 -0.163 0.000 0.202 134 Q C 2.133 178.103 176.000 -0.050 0.000 0.978 134 Q CA 2.505 58.202 55.803 -0.177 0.000 0.844 134 Q CB -0.087 28.469 28.738 -0.303 0.000 0.898 134 Q HN -0.350 7.655 8.270 -0.281 0.096 0.426 135 M N -4.050 115.570 119.600 0.034 0.000 2.506 135 M HA -0.075 4.442 4.480 0.061 0.000 0.260 135 M C 0.639 176.991 176.300 0.087 0.000 1.104 135 M CA 0.914 56.271 55.300 0.096 0.000 1.112 135 M CB 1.032 33.763 32.600 0.217 0.000 1.401 135 M HN -0.534 7.708 8.290 0.064 0.087 0.473 136 G N -2.818 106.026 108.800 0.072 0.000 2.157 136 G HA2 -0.341 3.720 3.960 0.024 0.000 0.239 136 G HA3 -0.341 3.639 3.960 0.033 0.000 0.239 136 G C -0.448 174.477 174.900 0.042 0.000 0.982 136 G CA 0.020 45.146 45.100 0.044 0.000 0.650 136 G HN -0.145 8.022 8.290 0.073 0.167 0.527 137 L N 1.420 122.687 121.223 0.073 0.000 2.382 137 L HA 0.076 4.402 4.340 -0.023 0.000 0.259 137 L C -0.145 176.648 176.870 -0.128 0.000 1.291 137 L CA -1.468 53.356 54.840 -0.027 0.000 1.176 137 L CB -3.230 38.787 42.059 -0.069 0.000 1.373 137 L HN -0.085 8.240 8.230 0.159 0.000 0.426 138 R N 5.143 125.590 120.500 -0.087 0.000 2.083 138 R HA -0.474 3.825 4.340 -0.069 0.000 0.237 138 R C 1.782 177.989 176.300 -0.156 0.000 1.137 138 R CA 4.382 60.427 56.100 -0.092 0.000 0.951 138 R CB -0.091 30.175 30.300 -0.057 0.000 0.851 138 R HN 0.146 8.339 8.270 -0.048 0.048 0.434 139 S N -1.955 113.633 115.700 -0.186 0.000 2.382 139 S HA -0.245 4.132 4.470 -0.155 0.000 0.228 139 S C 1.654 176.056 174.600 -0.329 0.000 1.027 139 S CA 3.689 61.759 58.200 -0.216 0.000 0.991 139 S CB -0.801 62.275 63.200 -0.206 0.000 0.823 139 S HN 0.229 8.447 8.310 -0.154 0.000 0.469 140 L N 2.299 123.197 121.223 -0.542 0.000 2.027 140 L HA -0.214 3.759 4.340 -0.612 0.000 0.206 140 L C 2.552 179.003 176.870 -0.699 0.000 1.074 140 L CA 2.466 56.806 54.840 -0.834 0.000 0.745 140 L CB -0.206 40.855 42.059 -1.664 0.000 0.898 140 L HN -0.654 7.248 8.230 -0.521 0.015 0.433 141 C N -1.359 117.614 119.300 -0.546 0.000 2.403 141 C HA -0.480 3.933 4.460 -0.079 0.000 0.277 141 C C 1.680 176.592 174.990 -0.130 0.000 1.248 141 C CA 3.972 62.873 59.018 -0.194 0.000 1.762 141 C CB -0.011 27.699 27.740 -0.050 0.000 2.014 141 C HN -0.018 7.895 8.230 -0.528 0.000 0.486 142 A N -0.953 121.786 122.820 -0.136 0.000 1.841 142 A HA -0.186 4.107 4.320 -0.045 0.000 0.214 142 A C 1.991 179.549 177.584 -0.042 0.000 1.195 142 A CA 2.496 54.489 52.037 -0.074 0.000 0.611 142 A CB -0.122 18.832 19.000 -0.077 0.000 0.835 142 A HN 0.156 8.011 8.150 -0.179 0.188 0.443 143 Q N -0.580 119.191 119.800 -0.047 0.000 2.297 143 Q HA -0.308 4.079 4.340 0.078 0.000 0.208 143 Q C 2.469 178.557 176.000 0.147 0.000 0.981 143 Q CA 2.829 58.683 55.803 0.086 0.000 0.876 143 Q CB -0.030 28.813 28.738 0.174 0.000 0.921 143 Q HN 0.282 8.483 8.270 -0.114 0.000 0.446 144 A N -3.601 119.173 122.820 -0.075 0.000 2.238 144 A HA -0.039 4.284 4.320 0.006 0.000 0.208 144 A C -0.607 177.043 177.584 0.111 0.000 1.177 144 A CA 0.921 52.942 52.037 -0.026 0.000 0.804 144 A CB -0.345 18.635 19.000 -0.033 0.000 0.823 144 A HN -0.319 7.614 8.150 -0.159 0.122 0.482 145 Q N -4.930 114.907 119.800 0.063 0.000 2.081 145 Q HA 0.250 4.826 4.340 0.073 -0.192 0.220 145 Q C 0.819 176.846 176.000 0.045 0.000 0.775 145 Q CA -0.377 55.459 55.803 0.055 0.000 0.983 145 Q CB 2.089 30.845 28.738 0.031 0.000 1.188 145 Q HN -0.177 7.927 8.270 0.037 0.189 0.458 146 E N 0.358 120.587 120.200 0.048 0.000 2.510 146 E HA -0.237 4.128 4.350 0.025 0.000 0.202 146 E C 0.149 176.771 176.600 0.036 0.000 1.072 146 E CA 1.849 58.271 56.400 0.037 0.000 0.883 146 E CB 0.090 29.813 29.700 0.038 0.000 0.818 146 E HN -0.321 8.073 8.360 0.057 0.000 0.548 147 G N -3.466 105.360 108.800 0.042 0.000 3.246 147 G HA2 -0.222 3.754 3.960 0.027 0.000 0.218 147 G HA3 -0.222 3.754 3.960 0.028 0.000 0.218 147 G C -1.247 173.670 174.900 0.029 0.000 0.978 147 G CA -0.181 44.938 45.100 0.032 0.000 0.825 147 G HN -0.062 8.141 8.290 0.052 0.119 0.546 148 A N 3.218 126.069 122.820 0.051 0.000 2.513 148 A HA -0.020 4.302 4.320 0.005 0.000 0.274 148 A C -0.942 176.654 177.584 0.019 0.000 1.115 148 A CA 0.836 52.900 52.037 0.045 0.000 0.792 148 A CB -0.628 18.454 19.000 0.136 0.000 1.053 148 A HN 0.078 8.273 8.150 0.074 0.000 0.515 149 G N 1.947 110.708 108.800 -0.066 0.000 2.793 149 G HA2 0.288 4.198 3.960 -0.083 0.000 0.248 149 G HA3 0.288 4.241 3.960 -0.010 0.000 0.248 149 G C -1.827 172.868 174.900 -0.342 0.000 1.198 149 G CA 0.007 45.042 45.100 -0.108 0.000 0.865 149 G HN -0.007 8.236 8.290 -0.080 0.000 0.534 150 H N -1.188 117.928 119.070 0.077 0.000 2.855 150 H HA 0.822 5.416 4.556 0.064 0.000 0.363 150 H C 0.227 175.584 175.328 0.049 0.000 1.185 150 H CA -0.235 55.852 56.048 0.065 0.000 1.174 150 H CB 2.166 31.969 29.762 0.068 0.000 1.857 150 H HN 0.636 8.974 8.280 0.096 0.000 0.565 151 S N 0.000 115.812 115.700 0.187 0.000 2.498 151 S HA 0.000 4.523 4.470 0.089 0.000 0.327 151 S CA 0.000 58.263 58.200 0.104 0.000 1.107 151 S CB 0.000 63.245 63.200 0.075 0.000 0.593 151 S HN 0.000 8.457 8.310 0.245 0.000 0.517