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 2err_1_A DATA FIRST_RESID 109 DATA SEQUENCE NTENKSQPKR LHVSNIPFRF RDPDLRQMFG QFGKILDVEI IFNERGSKGF DATA SEQUENCE GFVTFENSAD ADRAREKLHG TVVEGRKIEV NNATARVM 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 109 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 109 N C 0.000 175.510 175.510 -0.001 0.000 1.280 109 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 109 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 110 T N -0.515 114.038 114.554 -0.001 0.000 3.087 110 T HA 0.155 4.505 4.350 -0.001 0.000 0.283 110 T C -0.916 173.784 174.700 -0.001 0.000 0.956 110 T CA 0.229 62.328 62.100 -0.001 0.000 0.894 110 T CB 0.993 69.861 68.868 -0.000 0.000 1.160 110 T HN 0.008 8.247 8.240 -0.001 0.000 0.532 111 E N 1.963 122.162 120.200 -0.001 0.000 2.317 111 E HA 0.113 4.462 4.350 -0.001 0.000 0.270 111 E C -1.421 175.178 176.600 -0.003 0.000 0.885 111 E CA -0.581 55.818 56.400 -0.002 0.000 0.760 111 E CB 2.428 32.127 29.700 -0.001 0.000 1.227 111 E HN -0.606 8.032 8.360 -0.001 -0.279 0.434 112 N N 3.311 122.009 118.700 -0.004 0.000 2.399 112 N HA -0.059 4.677 4.740 -0.006 0.000 0.259 112 N C 1.057 176.564 175.510 -0.006 0.000 1.160 112 N CA 0.018 53.065 53.050 -0.006 0.000 0.946 112 N CB 0.309 38.792 38.487 -0.007 0.000 1.156 112 N HN 0.392 8.771 8.380 -0.003 0.000 0.489 113 K N 6.354 126.750 120.400 -0.006 0.000 2.442 113 K HA -0.136 4.182 4.320 -0.004 0.000 0.198 113 K C 0.366 176.961 176.600 -0.008 0.000 1.044 113 K CA 1.878 58.161 56.287 -0.006 0.000 0.948 113 K CB 0.053 32.550 32.500 -0.005 0.000 0.762 113 K HN 0.727 8.974 8.250 -0.006 0.000 0.472 114 S N -3.138 112.555 115.700 -0.013 0.000 2.819 114 S HA 0.209 4.668 4.470 -0.017 0.000 0.249 114 S C -1.794 172.791 174.600 -0.025 0.000 1.030 114 S CA -0.483 57.705 58.200 -0.019 0.000 1.052 114 S CB 1.400 64.586 63.200 -0.023 0.000 1.017 114 S HN -0.416 8.105 8.310 -0.013 -0.219 0.576 115 Q N 4.747 124.536 119.800 -0.018 0.000 2.262 115 Q HA -0.124 4.202 4.340 -0.024 0.000 0.298 115 Q C -2.198 173.789 176.000 -0.021 0.000 1.083 115 Q CA -0.073 55.719 55.803 -0.019 0.000 0.962 115 Q CB 0.353 29.086 28.738 -0.009 0.000 1.104 115 Q HN -1.012 7.268 8.270 -0.013 -0.018 0.376 116 P HA -0.166 4.378 4.420 -0.038 -0.147 0.270 116 P C -1.967 175.338 177.300 0.009 0.000 1.221 116 P CA 0.099 63.181 63.100 -0.030 0.000 0.788 116 P CB 0.662 32.325 31.700 -0.061 0.000 0.904 117 K N -4.271 116.151 120.400 0.037 0.000 2.770 117 K HA 0.123 4.480 4.320 0.062 0.000 0.289 117 K C -2.415 174.251 176.600 0.109 0.000 1.051 117 K CA -1.036 55.290 56.287 0.065 0.000 0.814 117 K CB 1.998 34.529 32.500 0.052 0.000 1.512 117 K HN -0.032 8.326 8.250 0.046 -0.080 0.368 118 R N -1.546 119.044 120.500 0.151 0.000 2.674 118 R HA 0.819 5.411 4.340 0.180 -0.144 0.266 118 R C -1.932 174.534 176.300 0.276 0.000 1.016 118 R CA -1.081 55.161 56.100 0.237 0.000 1.062 118 R CB 2.542 33.011 30.300 0.282 0.000 1.142 118 R HN 0.041 8.391 8.270 0.132 0.000 0.517 119 L N -1.164 120.159 121.223 0.166 0.000 2.516 119 L HA 0.322 4.631 4.340 -0.052 0.000 0.267 119 L C -2.567 173.963 176.870 -0.566 0.000 0.957 119 L CA -0.409 54.358 54.840 -0.120 0.000 0.860 119 L CB 3.726 45.721 42.059 -0.107 0.000 1.265 119 L HN 0.479 8.835 8.230 0.210 0.000 0.403 120 H N 8.204 126.758 119.070 -0.860 0.000 2.580 120 H HA 0.397 4.073 4.556 -1.667 -0.120 0.322 120 H C -1.948 173.108 175.328 -0.453 0.000 1.082 120 H CA -0.746 54.677 56.048 -1.042 0.000 1.383 120 H CB 2.000 31.308 29.762 -0.757 0.000 1.450 120 H HN 0.441 8.537 8.280 -0.307 0.000 0.505 121 V N 8.680 128.204 119.914 -0.650 0.000 2.443 121 V HA 0.200 4.214 4.120 -0.344 -0.100 0.272 121 V C -1.978 173.897 176.094 -0.365 0.000 1.002 121 V CA -0.750 61.330 62.300 -0.366 0.000 0.840 121 V CB 0.270 32.033 31.823 -0.099 0.000 1.042 121 V HN 0.845 8.696 8.190 -0.564 0.000 0.446 122 S N 5.391 120.803 115.700 -0.480 0.000 2.722 122 S HA 0.481 4.808 4.470 -0.238 0.000 0.292 122 S C 0.249 174.697 174.600 -0.254 0.000 1.135 122 S CA -1.593 56.385 58.200 -0.370 0.000 1.003 122 S CB 1.711 64.649 63.200 -0.437 0.000 1.067 122 S HN 0.766 8.654 8.310 -0.529 0.105 0.546 123 N N 0.371 118.945 118.700 -0.210 0.000 2.713 123 N HA -0.387 4.209 4.740 -0.239 0.000 0.251 123 N C -0.832 174.471 175.510 -0.344 0.000 1.117 123 N CA 1.461 54.367 53.050 -0.241 0.000 0.770 123 N CB -0.699 37.678 38.487 -0.184 0.000 1.137 123 N HN 0.107 8.393 8.380 -0.157 0.000 0.566 124 I N -5.899 114.436 120.570 -0.393 0.000 2.836 124 I HA 0.205 3.967 4.170 -0.679 0.000 0.285 124 I C -2.235 173.482 176.117 -0.667 0.000 1.174 124 I CA -1.524 59.401 61.300 -0.624 0.000 1.405 124 I CB -0.450 37.179 38.000 -0.619 0.000 1.385 124 I HN -0.640 7.337 8.210 -0.295 0.056 0.594 125 P HA -0.006 4.174 4.420 -0.400 0.000 0.264 125 P C 0.113 177.294 177.300 -0.199 0.000 1.193 125 P CA 0.248 63.087 63.100 -0.435 0.000 0.763 125 P CB 0.115 31.656 31.700 -0.265 0.000 0.810 126 F N 4.205 124.133 119.950 -0.038 0.000 2.529 126 F HA -0.339 4.198 4.527 0.018 0.000 0.297 126 F C 1.447 177.315 175.800 0.113 0.000 1.114 126 F CA 1.902 59.922 58.000 0.034 0.000 1.467 126 F CB -0.598 38.425 39.000 0.038 0.000 1.096 126 F HN 0.610 8.740 8.300 -0.284 0.000 0.586 127 R N -2.840 117.848 120.500 0.313 0.000 2.297 127 R HA -0.122 4.374 4.340 0.260 0.000 0.197 127 R C -0.029 176.477 176.300 0.343 0.000 0.943 127 R CA -0.270 56.002 56.100 0.287 0.000 1.038 127 R CB -0.778 29.655 30.300 0.222 0.000 0.957 127 R HN -0.224 8.105 8.270 0.249 0.091 0.484 128 F N 0.653 120.644 119.950 0.069 0.000 2.586 128 F HA -0.148 4.398 4.527 0.032 0.000 0.344 128 F C 0.055 175.877 175.800 0.036 0.000 1.188 128 F CA 1.126 59.141 58.000 0.024 0.000 1.359 128 F CB 0.664 39.643 39.000 -0.034 0.000 1.129 128 F HN -0.336 8.110 8.300 0.506 0.158 0.609 129 R N -0.182 120.338 120.500 0.034 0.000 2.869 129 R HA 0.147 4.549 4.340 0.103 0.000 0.263 129 R C 0.100 176.394 176.300 -0.010 0.000 1.066 129 R CA -1.342 54.803 56.100 0.074 0.000 0.960 129 R CB 2.780 33.168 30.300 0.147 0.000 1.221 129 R HN 0.097 8.254 8.270 -0.188 0.000 0.474 130 D N 1.216 121.649 120.400 0.055 0.000 2.108 130 D HA -0.182 4.468 4.640 0.017 0.000 0.190 130 D C 0.808 177.116 176.300 0.013 0.000 0.995 130 D CA 5.353 59.378 54.000 0.042 0.000 0.834 130 D CB -1.882 38.976 40.800 0.095 0.000 0.967 130 D HN 0.447 8.918 8.370 0.168 0.000 0.446 131 P HA -0.111 4.313 4.420 0.008 0.000 0.216 131 P C 1.337 178.601 177.300 -0.059 0.000 1.150 131 P CA 2.891 65.986 63.100 -0.009 0.000 0.837 131 P CB -0.355 31.344 31.700 -0.002 0.000 0.786 132 D N -2.121 118.196 120.400 -0.139 0.000 2.084 132 D HA -0.228 4.264 4.640 -0.247 0.000 0.194 132 D C 2.575 178.716 176.300 -0.265 0.000 0.990 132 D CA 3.729 57.546 54.000 -0.304 0.000 0.826 132 D CB -0.307 40.137 40.800 -0.593 0.000 0.971 132 D HN 0.076 8.362 8.370 -0.119 0.012 0.453 133 L N -1.551 119.583 121.223 -0.149 0.000 2.046 133 L HA -0.304 4.106 4.340 0.116 0.000 0.208 133 L C 1.958 178.920 176.870 0.153 0.000 1.077 133 L CA 3.059 57.947 54.840 0.081 0.000 0.747 133 L CB -0.277 41.877 42.059 0.158 0.000 0.896 133 L HN -0.174 7.977 8.230 -0.133 0.000 0.432 134 R N -1.785 118.760 120.500 0.074 0.000 2.120 134 R HA -0.399 4.021 4.340 0.133 0.000 0.234 134 R C 2.321 178.691 176.300 0.117 0.000 1.123 134 R CA 3.207 59.367 56.100 0.100 0.000 0.975 134 R CB -0.681 29.657 30.300 0.064 0.000 0.866 134 R HN 0.038 8.324 8.270 0.027 0.000 0.446 135 Q N 0.020 119.854 119.800 0.056 0.000 2.137 135 Q HA -0.234 4.137 4.340 0.052 0.000 0.198 135 Q C 1.984 178.007 176.000 0.039 0.000 0.960 135 Q CA 2.772 58.597 55.803 0.036 0.000 0.847 135 Q CB 0.150 28.879 28.738 -0.014 0.000 0.915 135 Q HN -0.190 8.090 8.270 0.017 0.000 0.448 136 M N -0.207 119.407 119.600 0.023 0.000 2.160 136 M HA -0.275 4.179 4.480 -0.043 0.000 0.264 136 M C 2.300 178.588 176.300 -0.020 0.000 1.073 136 M CA 3.516 58.804 55.300 -0.021 0.000 1.142 136 M CB 0.188 32.754 32.600 -0.057 0.000 1.358 136 M HN -0.327 7.889 8.290 0.011 0.080 0.422 137 F N -3.404 116.546 119.950 -0.001 0.000 2.269 137 F HA -0.210 4.355 4.527 0.064 0.000 0.301 137 F C 1.803 177.722 175.800 0.199 0.000 1.082 137 F CA 3.320 61.339 58.000 0.031 0.000 1.360 137 F CB -0.316 38.569 39.000 -0.190 0.000 1.041 137 F HN 0.466 8.943 8.300 0.295 0.000 0.512 138 G N -2.023 106.950 108.800 0.289 0.000 2.479 138 G HA2 -0.415 3.703 3.960 0.264 0.000 0.220 138 G HA3 -0.415 3.715 3.960 0.142 -0.085 0.220 138 G C 0.353 175.331 174.900 0.131 0.000 1.115 138 G CA 1.508 46.734 45.100 0.209 0.000 0.757 138 G HN -0.166 8.159 8.290 0.251 0.115 0.560 139 Q N 0.086 119.917 119.800 0.052 0.000 2.133 139 Q HA -0.342 3.950 4.340 -0.080 0.000 0.208 139 Q C 1.466 177.387 176.000 -0.132 0.000 0.991 139 Q CA 2.321 58.069 55.803 -0.091 0.000 0.867 139 Q CB -0.624 27.981 28.738 -0.221 0.000 0.911 139 Q HN -0.437 7.853 8.270 0.048 0.009 0.417 140 F N -1.705 118.342 119.950 0.163 0.000 2.317 140 F HA 0.015 4.622 4.527 0.134 0.000 0.293 140 F C 0.261 176.173 175.800 0.186 0.000 1.085 140 F CA 1.016 59.140 58.000 0.206 0.000 1.390 140 F CB 1.069 40.288 39.000 0.364 0.000 1.077 140 F HN -0.333 8.036 8.300 0.321 0.123 0.517 141 G N -2.190 106.865 108.800 0.425 0.000 2.289 141 G HA2 -0.401 3.722 3.960 0.271 0.000 0.280 141 G HA3 -0.401 3.663 3.960 0.174 0.000 0.280 141 G C -0.232 174.764 174.900 0.160 0.000 1.089 141 G CA 0.591 45.844 45.100 0.256 0.000 0.939 141 G HN -0.152 8.397 8.290 0.522 0.054 0.499 142 K N -2.110 118.369 120.400 0.131 0.000 2.413 142 K HA 0.068 4.320 4.320 -0.112 0.000 0.204 142 K C -0.948 175.597 176.600 -0.091 0.000 1.041 142 K CA -0.727 55.443 56.287 -0.196 0.000 1.082 142 K CB 0.846 32.920 32.500 -0.710 0.000 0.871 142 K HN -0.123 8.375 8.250 0.413 0.000 0.535 143 I N -0.044 120.658 120.570 0.219 0.000 2.533 143 I HA -0.134 4.407 4.170 0.318 -0.181 0.284 143 I C 0.647 176.826 176.117 0.104 0.000 1.109 143 I CA 0.727 62.173 61.300 0.244 0.000 1.412 143 I CB -0.609 37.532 38.000 0.236 0.000 1.396 143 I HN -0.517 7.783 8.210 0.278 0.077 0.543 144 L N 7.798 129.065 121.223 0.074 0.000 2.145 144 L HA 0.072 4.434 4.340 0.038 0.000 0.201 144 L C -0.021 176.877 176.870 0.047 0.000 1.075 144 L CA 1.534 56.401 54.840 0.046 0.000 0.773 144 L CB 0.489 42.566 42.059 0.031 0.000 0.936 144 L HN 0.786 9.070 8.230 0.090 0.000 0.451 145 D N -4.168 116.262 120.400 0.050 0.000 2.599 145 D HA 0.273 4.937 4.640 0.039 0.000 0.252 145 D C -2.328 173.992 176.300 0.034 0.000 1.232 145 D CA -0.510 53.514 54.000 0.041 0.000 0.819 145 D CB 3.661 44.483 40.800 0.036 0.000 1.401 145 D HN -0.578 7.828 8.370 0.060 0.000 0.429 146 V N -4.760 115.173 119.914 0.031 0.000 3.040 146 V HA 0.580 4.823 4.120 0.014 -0.115 0.312 146 V C -1.665 174.454 176.094 0.042 0.000 1.115 146 V CA -3.316 58.998 62.300 0.024 0.000 0.998 146 V CB 3.521 35.351 31.823 0.012 0.000 1.042 146 V HN -0.012 8.199 8.190 0.035 0.000 0.433 147 E N 2.749 122.978 120.200 0.049 0.000 3.124 147 E HA 0.200 4.576 4.350 0.044 0.000 0.331 147 E C -1.490 175.121 176.600 0.019 0.000 1.139 147 E CA -0.562 55.869 56.400 0.053 0.000 0.949 147 E CB 1.252 30.997 29.700 0.075 0.000 1.423 147 E HN 0.600 8.988 8.360 0.047 0.000 0.388 148 I N 2.906 123.442 120.570 -0.056 0.000 2.872 148 I HA -0.282 3.757 4.170 -0.219 0.000 0.291 148 I C 0.141 176.118 176.117 -0.233 0.000 1.216 148 I CA 1.876 63.036 61.300 -0.233 0.000 1.424 148 I CB 0.030 37.727 38.000 -0.506 0.000 1.351 148 I HN 0.789 9.394 8.210 -0.021 -0.408 0.592 149 I N 3.230 123.578 120.570 -0.370 0.000 3.226 149 I HA -0.105 3.931 4.170 -0.223 0.000 0.277 149 I C -0.366 175.697 176.117 -0.091 0.000 1.243 149 I CA -1.985 59.114 61.300 -0.334 0.000 1.459 149 I CB -0.125 37.370 38.000 -0.841 0.000 1.093 149 I HN 0.124 8.053 8.210 -0.468 0.000 0.453 150 F N -2.723 117.179 119.950 -0.079 0.000 1.497 150 F HA -0.529 4.114 4.527 0.005 -0.113 0.163 150 F C -1.099 174.686 175.800 -0.024 0.000 0.303 150 F CA 1.780 59.765 58.000 -0.025 0.000 0.453 150 F CB -0.346 38.645 39.000 -0.015 0.000 0.741 150 F HN -0.605 7.427 8.300 -0.334 0.067 0.644 151 N N 1.005 119.875 118.700 0.284 0.000 2.629 151 N HA 0.186 4.980 4.740 0.091 0.000 0.279 151 N C 0.707 176.260 175.510 0.071 0.000 1.344 151 N CA -1.218 51.904 53.050 0.120 0.000 0.789 151 N CB 2.647 41.169 38.487 0.059 0.000 1.508 151 N HN 0.368 8.998 8.380 0.415 0.000 0.516 152 E N 1.379 121.582 120.200 0.005 0.000 2.209 152 E HA -0.147 4.170 4.350 -0.055 0.000 0.196 152 E C 0.748 177.328 176.600 -0.034 0.000 0.993 152 E CA 2.412 58.794 56.400 -0.030 0.000 0.819 152 E CB -0.402 29.279 29.700 -0.031 0.000 0.745 152 E HN 0.317 8.681 8.360 0.006 0.000 0.477 153 R N -3.299 117.176 120.500 -0.042 0.000 2.153 153 R HA -0.001 4.300 4.340 -0.064 0.000 0.218 153 R C 0.433 176.697 176.300 -0.060 0.000 1.072 153 R CA -0.332 55.720 56.100 -0.081 0.000 0.990 153 R CB 0.631 30.836 30.300 -0.158 0.000 0.889 153 R HN 0.041 8.257 8.270 -0.039 0.031 0.452 154 G N -5.223 103.599 108.800 0.036 0.000 2.350 154 G HA2 -0.022 4.136 3.960 0.331 0.000 0.276 154 G HA3 -0.022 3.984 3.960 0.078 0.000 0.276 154 G C -0.814 174.275 174.900 0.314 0.000 1.313 154 G CA -0.513 44.700 45.100 0.189 0.000 0.903 154 G HN -0.645 7.573 8.290 0.070 0.113 0.490 155 S N 2.305 118.190 115.700 0.309 0.000 2.571 155 S HA -0.321 3.845 4.470 -0.507 0.000 0.245 155 S C 0.546 175.174 174.600 0.047 0.000 0.976 155 S CA 2.389 60.592 58.200 0.005 0.000 0.954 155 S CB -0.042 63.171 63.200 0.021 0.000 0.756 155 S HN -0.043 8.489 8.310 0.370 0.000 0.535 156 K N -1.023 119.499 120.400 0.203 0.000 3.510 156 K HA -0.367 4.078 4.320 0.209 0.000 0.312 156 K C -0.652 176.206 176.600 0.430 0.000 1.271 156 K CA 1.779 58.209 56.287 0.237 0.000 1.002 156 K CB -0.580 31.973 32.500 0.089 0.000 1.262 156 K HN -0.025 8.198 8.250 0.180 0.135 0.424 157 G N -6.012 103.026 108.800 0.395 0.000 2.201 157 G HA2 -0.350 3.515 3.960 -0.158 0.000 0.212 157 G HA3 -0.350 3.717 3.960 0.178 0.000 0.212 157 G C -1.568 173.411 174.900 0.130 0.000 0.994 157 G CA -0.334 44.857 45.100 0.152 0.000 0.644 157 G HN -0.100 8.200 8.290 0.298 0.169 0.508 158 F N -2.532 117.382 119.950 -0.060 0.000 2.643 158 F HA 1.007 5.541 4.527 -0.205 -0.130 0.314 158 F C -2.578 173.177 175.800 -0.076 0.000 1.096 158 F CA -2.822 55.101 58.000 -0.129 0.000 0.953 158 F CB 2.452 41.355 39.000 -0.162 0.000 1.345 158 F HN -0.943 7.376 8.300 0.125 0.056 0.468 159 G N -2.692 106.116 108.800 0.013 0.000 2.818 159 G HA2 0.660 4.608 3.960 -0.161 0.000 0.286 159 G HA3 0.660 4.599 3.960 -0.036 0.000 0.286 159 G C -3.408 171.558 174.900 0.110 0.000 1.364 159 G CA -1.918 43.161 45.100 -0.035 0.000 0.938 159 G HN 0.480 8.710 8.290 0.084 0.109 0.490 160 F N -1.993 117.951 119.950 -0.009 0.000 2.538 160 F HA 1.069 5.838 4.527 0.054 -0.210 0.325 160 F C -1.556 174.196 175.800 -0.080 0.000 1.066 160 F CA -1.021 56.988 58.000 0.015 0.000 0.946 160 F CB 5.034 44.069 39.000 0.058 0.000 1.199 160 F HN 0.379 8.662 8.300 0.203 0.138 0.473 161 V N -0.044 119.872 119.914 0.003 0.000 3.147 161 V HA 0.648 4.882 4.120 -0.030 -0.132 0.306 161 V C -2.315 173.764 176.094 -0.026 0.000 1.209 161 V CA -2.459 59.764 62.300 -0.128 0.000 1.023 161 V CB 4.582 36.097 31.823 -0.513 0.000 1.059 161 V HN 0.775 8.940 8.190 -0.042 0.000 0.435 162 T N 8.991 123.568 114.554 0.038 0.000 2.963 162 T HA 0.476 4.900 4.350 0.124 0.000 0.343 162 T C -1.637 173.155 174.700 0.153 0.000 1.146 162 T CA 0.541 62.703 62.100 0.104 0.000 1.016 162 T CB -0.684 68.230 68.868 0.077 0.000 1.046 162 T HN 0.575 8.823 8.240 0.013 0.000 0.496 163 F N 6.533 126.446 119.950 -0.062 0.000 2.706 163 F HA 0.410 5.090 4.527 -0.050 -0.183 0.370 163 F C -1.942 173.839 175.800 -0.032 0.000 0.828 163 F CA 0.195 58.151 58.000 -0.073 0.000 1.028 163 F CB 4.093 42.975 39.000 -0.196 0.000 0.981 163 F HN 0.648 8.986 8.300 0.195 0.079 0.617 164 E N 1.441 121.716 120.200 0.125 0.000 2.044 164 E HA 0.076 4.484 4.350 0.097 0.000 0.282 164 E C -1.474 175.131 176.600 0.008 0.000 1.031 164 E CA 0.074 56.530 56.400 0.094 0.000 0.824 164 E CB 0.337 30.121 29.700 0.141 0.000 1.076 164 E HN -0.068 8.384 8.360 0.154 0.000 0.395 165 N N 5.064 123.737 118.700 -0.045 0.000 2.406 165 N HA 0.070 4.810 4.740 0.001 0.000 0.271 165 N C 0.102 175.593 175.510 -0.032 0.000 0.917 165 N CA 0.278 53.313 53.050 -0.025 0.000 0.905 165 N CB 2.349 40.819 38.487 -0.027 0.000 1.767 165 N HN 0.148 8.473 8.380 -0.092 0.000 0.863 166 S N 0.839 116.502 115.700 -0.061 0.000 2.596 166 S HA 0.048 4.497 4.470 -0.035 0.000 0.260 166 S C 0.211 174.785 174.600 -0.043 0.000 1.336 166 S CA -0.166 58.002 58.200 -0.052 0.000 0.993 166 S CB 1.175 64.335 63.200 -0.067 0.000 0.923 166 S HN 0.020 8.276 8.310 -0.090 0.000 0.567 167 A N 1.974 124.776 122.820 -0.030 0.000 1.978 167 A HA -0.270 4.040 4.320 -0.017 0.000 0.220 167 A C 1.669 179.230 177.584 -0.040 0.000 1.170 167 A CA 2.947 54.970 52.037 -0.024 0.000 0.636 167 A CB -0.644 18.348 19.000 -0.013 0.000 0.810 167 A HN 0.635 8.770 8.150 -0.025 0.000 0.448 168 D N -2.642 117.726 120.400 -0.052 0.000 2.178 168 D HA -0.302 4.300 4.640 -0.062 0.000 0.202 168 D C 1.554 177.759 176.300 -0.158 0.000 0.974 168 D CA 2.694 56.647 54.000 -0.078 0.000 0.841 168 D CB -0.154 40.623 40.800 -0.038 0.000 0.953 168 D HN 0.397 8.727 8.370 -0.046 0.012 0.478 169 A N -1.213 121.521 122.820 -0.142 0.000 1.929 169 A HA -0.234 4.038 4.320 -0.079 0.000 0.216 169 A C 1.692 179.305 177.584 0.048 0.000 1.176 169 A CA 2.856 54.837 52.037 -0.093 0.000 0.628 169 A CB -0.709 18.166 19.000 -0.208 0.000 0.816 169 A HN -0.643 7.337 8.150 -0.122 0.097 0.444 170 D N 0.001 120.403 120.400 0.003 0.000 2.087 170 D HA -0.380 4.293 4.640 0.055 0.000 0.192 170 D C 1.717 178.007 176.300 -0.016 0.000 0.993 170 D CA 3.813 57.824 54.000 0.017 0.000 0.828 170 D CB 0.226 41.030 40.800 0.008 0.000 0.968 170 D HN -0.225 8.130 8.370 -0.025 0.000 0.448 171 R N -0.243 120.219 120.500 -0.062 0.000 2.113 171 R HA -0.379 3.939 4.340 -0.037 0.000 0.244 171 R C 2.144 178.322 176.300 -0.204 0.000 1.142 171 R CA 3.048 59.093 56.100 -0.090 0.000 0.953 171 R CB -0.190 30.067 30.300 -0.072 0.000 0.860 171 R HN 0.108 8.344 8.270 -0.057 0.000 0.438 172 A N -1.454 121.085 122.820 -0.468 0.000 1.865 172 A HA -0.361 3.150 4.320 -1.349 0.000 0.217 172 A C 1.476 178.935 177.584 -0.208 0.000 1.191 172 A CA 3.230 54.759 52.037 -0.846 0.000 0.623 172 A CB -0.604 17.758 19.000 -1.063 0.000 0.826 172 A HN 0.189 7.988 8.150 -0.400 0.110 0.444 173 R N -1.109 119.395 120.500 0.007 0.000 2.115 173 R HA -0.437 3.935 4.340 0.053 0.000 0.239 173 R C 2.041 178.381 176.300 0.068 0.000 1.133 173 R CA 3.516 59.657 56.100 0.068 0.000 0.935 173 R CB -0.302 30.073 30.300 0.124 0.000 0.853 173 R HN 0.028 8.337 8.270 0.065 0.000 0.433 174 E N -3.709 116.525 120.200 0.057 0.000 2.209 174 E HA -0.298 4.113 4.350 0.103 0.000 0.196 174 E C 1.385 178.020 176.600 0.059 0.000 0.993 174 E CA 2.223 58.661 56.400 0.064 0.000 0.819 174 E CB -0.447 29.268 29.700 0.026 0.000 0.745 174 E HN -0.042 8.338 8.360 0.033 0.000 0.477 175 K N -1.526 118.905 120.400 0.051 0.000 2.044 175 K HA -0.140 4.228 4.320 0.080 0.000 0.204 175 K C 2.305 178.940 176.600 0.060 0.000 1.049 175 K CA 1.968 58.310 56.287 0.093 0.000 0.945 175 K CB 0.097 32.726 32.500 0.214 0.000 0.724 175 K HN -0.457 7.674 8.250 0.011 0.125 0.440 176 L N -2.881 118.342 121.223 -0.001 0.000 2.313 176 L HA -0.047 4.239 4.340 -0.089 0.000 0.214 176 L C 1.223 178.049 176.870 -0.073 0.000 1.119 176 L CA 1.040 55.812 54.840 -0.114 0.000 0.809 176 L CB -0.208 41.619 42.059 -0.386 0.000 0.933 176 L HN -0.054 8.163 8.230 -0.022 0.000 0.449 177 H N 1.973 120.993 119.070 -0.083 0.000 3.330 177 H HA -0.201 4.441 4.556 -0.078 -0.134 0.260 177 H C 0.905 176.199 175.328 -0.056 0.000 1.439 177 H CA 0.979 56.988 56.048 -0.065 0.000 1.540 177 H CB -2.089 27.648 29.762 -0.041 0.000 1.698 177 H HN -0.094 8.211 8.280 0.089 0.029 0.516 178 G N 7.663 116.530 108.800 0.112 0.000 2.192 178 G HA2 -0.282 3.693 3.960 0.025 0.000 0.193 178 G HA3 -0.282 3.694 3.960 0.026 0.000 0.193 178 G C -0.437 174.460 174.900 -0.005 0.000 0.999 178 G CA -0.349 44.772 45.100 0.035 0.000 0.659 178 G HN 0.467 8.797 8.290 0.067 0.000 0.503 179 T N 5.646 120.186 114.554 -0.023 0.000 2.784 179 T HA -0.052 4.283 4.350 -0.025 0.000 0.291 179 T C -0.710 173.959 174.700 -0.051 0.000 0.942 179 T CA 2.077 64.154 62.100 -0.039 0.000 1.161 179 T CB 0.059 68.891 68.868 -0.060 0.000 0.885 179 T HN -0.110 7.998 8.240 -0.028 0.115 0.534 180 V N 9.046 128.937 119.914 -0.039 0.000 2.389 180 V HA 0.136 4.341 4.120 -0.061 -0.122 0.264 180 V C -0.776 175.300 176.094 -0.029 0.000 1.049 180 V CA -0.409 61.865 62.300 -0.042 0.000 0.932 180 V CB -0.496 31.307 31.823 -0.033 0.000 1.011 180 V HN 0.475 8.648 8.190 -0.029 0.000 0.475 181 V N 9.711 129.604 119.914 -0.034 0.000 2.709 181 V HA 0.248 4.384 4.120 0.027 0.000 0.308 181 V C -0.307 175.787 176.094 -0.000 0.000 1.062 181 V CA -1.545 60.764 62.300 0.016 0.000 0.901 181 V CB 3.376 35.256 31.823 0.096 0.000 1.003 181 V HN 0.477 8.523 8.190 -0.073 0.101 0.425 182 E N 5.640 125.863 120.200 0.038 0.000 2.805 182 E HA -0.359 4.013 4.350 0.036 0.000 0.266 182 E C -0.086 176.506 176.600 -0.014 0.000 1.092 182 E CA 0.954 57.369 56.400 0.026 0.000 0.781 182 E CB -1.871 27.862 29.700 0.055 0.000 1.379 182 E HN 0.980 9.373 8.360 0.055 0.000 0.433 183 G N -6.056 102.730 108.800 -0.023 0.000 2.256 183 G HA2 -0.346 3.597 3.960 -0.029 0.000 0.272 183 G HA3 -0.346 3.598 3.960 -0.027 0.000 0.272 183 G C -1.128 173.735 174.900 -0.063 0.000 1.076 183 G CA 0.061 45.140 45.100 -0.035 0.000 0.882 183 G HN 0.099 8.336 8.290 -0.016 0.044 0.497 184 R N -1.773 118.675 120.500 -0.088 0.000 2.548 184 R HA 0.135 4.405 4.340 -0.117 0.000 0.280 184 R C -1.853 174.367 176.300 -0.132 0.000 1.061 184 R CA -1.392 54.629 56.100 -0.132 0.000 0.915 184 R CB 3.151 33.326 30.300 -0.207 0.000 1.210 184 R HN -0.579 7.631 8.270 -0.078 0.014 0.442 185 K N 6.125 126.456 120.400 -0.115 0.000 2.349 185 K HA 0.120 4.609 4.320 -0.091 -0.224 0.288 185 K C -0.131 176.384 176.600 -0.142 0.000 1.058 185 K CA 0.121 56.348 56.287 -0.100 0.000 0.953 185 K CB 0.151 32.615 32.500 -0.059 0.000 0.997 185 K HN 0.272 8.458 8.250 -0.106 0.000 0.477 186 I N 6.387 126.861 120.570 -0.160 0.000 2.754 186 I HA -0.282 3.902 4.170 -0.240 -0.157 0.285 186 I C -0.330 175.695 176.117 -0.154 0.000 1.166 186 I CA 0.837 62.020 61.300 -0.195 0.000 1.417 186 I CB 0.863 38.744 38.000 -0.198 0.000 1.382 186 I HN 0.226 8.355 8.210 -0.134 0.000 0.588 187 E N 6.410 126.473 120.200 -0.229 0.000 2.183 187 E HA 0.316 4.543 4.350 -0.204 0.000 0.250 187 E C -1.143 175.034 176.600 -0.705 0.000 0.901 187 E CA -1.690 54.510 56.400 -0.333 0.000 0.741 187 E CB 0.961 30.608 29.700 -0.088 0.000 1.182 187 E HN 0.543 8.644 8.360 -0.252 0.107 0.425 188 V N 3.139 122.358 119.914 -1.158 0.000 2.284 188 V HA 0.405 4.439 4.120 -0.450 -0.184 0.260 188 V C -1.428 174.361 176.094 -0.509 0.000 1.084 188 V CA -1.690 60.233 62.300 -0.628 0.000 0.894 188 V CB -0.826 30.872 31.823 -0.210 0.000 1.119 188 V HN -0.336 6.914 8.190 -1.567 0.000 0.484 189 N N 7.302 125.869 118.700 -0.223 0.000 2.513 189 N HA 0.072 4.900 4.740 0.147 0.000 0.274 189 N C -0.340 175.182 175.510 0.020 0.000 1.189 189 N CA -0.513 52.561 53.050 0.041 0.000 0.975 189 N CB 1.603 40.182 38.487 0.152 0.000 1.157 189 N HN -0.135 8.113 8.380 -0.220 0.000 0.465 190 N N -0.967 117.765 118.700 0.053 0.000 2.297 190 N HA -0.224 4.542 4.740 0.043 0.000 0.232 190 N C -1.504 174.028 175.510 0.037 0.000 1.311 190 N CA 0.769 53.846 53.050 0.046 0.000 0.897 190 N CB 0.543 39.065 38.487 0.057 0.000 1.137 190 N HN 0.152 8.580 8.380 0.081 0.000 0.449 191 A N 0.208 123.077 122.820 0.082 0.000 2.401 191 A HA 0.415 4.797 4.320 0.103 0.000 0.310 191 A C -0.251 177.414 177.584 0.133 0.000 1.075 191 A CA -1.024 51.107 52.037 0.156 0.000 0.746 191 A CB 2.697 21.928 19.000 0.385 0.000 1.277 191 A HN 0.187 8.393 8.150 0.094 0.000 0.425 192 T N 0.082 114.709 114.554 0.123 0.000 2.748 192 T HA -0.144 4.241 4.350 0.058 0.000 0.304 192 T C -0.784 173.976 174.700 0.099 0.000 1.041 192 T CA 0.071 62.222 62.100 0.086 0.000 1.033 192 T CB 0.370 69.270 68.868 0.053 0.000 0.995 192 T HN 0.118 8.445 8.240 0.145 0.000 0.536 193 A N 0.804 123.646 122.820 0.038 0.000 2.969 193 A HA 0.252 4.540 4.320 -0.053 0.000 0.303 193 A C -0.242 177.328 177.584 -0.024 0.000 1.198 193 A CA 0.618 52.650 52.037 -0.007 0.000 0.819 193 A CB 0.468 19.476 19.000 0.013 0.000 1.385 193 A HN 0.485 8.652 8.150 0.028 0.000 0.479 194 R N 2.641 123.121 120.500 -0.034 0.000 2.394 194 R HA 0.135 4.456 4.340 -0.032 0.000 0.220 194 R C -0.659 175.635 176.300 -0.010 0.000 0.887 194 R CA -0.020 56.057 56.100 -0.038 0.000 1.034 194 R CB 0.575 30.829 30.300 -0.077 0.000 1.179 194 R HN 0.103 8.354 8.270 -0.031 0.000 0.561 195 V N 2.003 121.913 119.914 -0.008 0.000 2.763 195 V HA -0.137 3.983 4.120 0.000 0.000 0.306 195 V C 0.062 176.157 176.094 0.002 0.000 1.059 195 V CA 1.214 63.513 62.300 -0.001 0.000 1.138 195 V CB 0.124 31.945 31.823 -0.002 0.000 0.940 195 V HN -0.424 7.759 8.190 -0.012 0.000 0.489 196 M N 0.000 119.601 119.600 0.002 0.000 2.572 196 M HA 0.000 4.481 4.480 0.002 0.000 0.227 196 M CA 0.000 55.301 55.300 0.001 0.000 0.988 196 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 196 M HN 0.000 8.291 8.290 0.002 0.000 0.411