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 1xu0_1_A DATA FIRST_RESID 125 DATA SEQUENCE IGGYMLGNAV GRMSYQFNNP MESRYYNDYY NQMPNRVYRP MYRGEEYVSE DATA SEQUENCE DRFVRDCYNM SVTEYIIKPA EGKNNSELNQ LDTTVKSQII REMCITEYRR DATA SEQUENCE GS 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 125 I HA 0.000 4.293 4.170 0.204 0.000 0.288 125 I C 0.000 176.112 176.117 -0.009 0.000 1.063 125 I CA 0.000 61.377 61.300 0.129 0.000 1.566 125 I CB 0.000 38.078 38.000 0.130 0.000 1.214 126 G N 4.990 113.781 108.800 -0.016 0.000 2.448 126 G HA2 -0.074 3.861 3.960 -0.041 0.000 0.218 126 G HA3 -0.074 3.870 3.960 -0.027 0.000 0.218 126 G C -0.478 174.347 174.900 -0.125 0.000 1.135 126 G CA 0.591 45.660 45.100 -0.051 0.000 0.784 126 G HN 0.883 9.184 8.290 0.017 0.000 0.543 127 G N -2.129 106.563 108.800 -0.181 0.000 2.368 127 G HA2 -0.005 3.646 3.960 -0.516 0.000 0.293 127 G HA3 -0.005 3.815 3.960 -0.233 0.000 0.293 127 G C -2.911 171.820 174.900 -0.282 0.000 1.467 127 G CA -0.241 44.666 45.100 -0.322 0.000 0.804 127 G HN -0.803 7.405 8.290 -0.137 0.000 0.535 128 Y N -1.322 118.917 120.300 -0.102 0.000 2.304 128 Y HA 0.659 5.333 4.550 -0.107 -0.188 0.327 128 Y C 0.761 176.599 175.900 -0.105 0.000 1.209 128 Y CA -2.131 55.891 58.100 -0.130 0.000 1.299 128 Y CB 0.811 39.133 38.460 -0.229 0.000 1.249 128 Y HN 0.066 7.943 8.280 -0.672 0.000 0.519 129 M N -0.226 119.438 119.600 0.106 0.000 2.575 129 M HA 0.341 4.859 4.480 0.064 0.000 0.284 129 M C -2.558 173.857 176.300 0.193 0.000 1.253 129 M CA -1.083 54.273 55.300 0.093 0.000 0.861 129 M CB 3.535 36.169 32.600 0.056 0.000 1.733 129 M HN 0.342 8.722 8.290 0.150 0.000 0.462 130 L N 1.766 123.127 121.223 0.230 0.000 2.283 130 L HA 0.554 5.224 4.340 0.321 -0.137 0.287 130 L C -0.296 176.653 176.870 0.131 0.000 1.073 130 L CA -0.421 54.573 54.840 0.257 0.000 0.822 130 L CB 0.928 43.153 42.059 0.277 0.000 1.186 130 L HN 0.103 8.434 8.230 0.168 0.000 0.436 131 G N 7.481 116.346 108.800 0.108 0.000 2.629 131 G HA2 -0.010 3.985 3.960 0.059 0.000 0.213 131 G HA3 -0.010 3.989 3.960 0.065 0.000 0.213 131 G C -0.778 174.152 174.900 0.051 0.000 1.425 131 G CA 0.215 45.356 45.100 0.068 0.000 0.929 131 G HN 0.038 8.404 8.290 0.126 0.000 0.527 132 N N 1.134 119.859 118.700 0.042 0.000 2.272 132 N HA 0.189 4.947 4.740 0.029 0.000 0.305 132 N C -1.196 174.326 175.510 0.020 0.000 1.103 132 N CA -1.117 51.951 53.050 0.030 0.000 0.791 132 N CB 2.435 40.940 38.487 0.030 0.000 1.356 132 N HN -0.291 8.117 8.380 0.047 0.000 0.486 133 A N -0.232 122.596 122.820 0.013 0.000 2.256 133 A HA -0.031 4.281 4.320 -0.014 0.000 0.276 133 A C -0.872 176.715 177.584 0.007 0.000 1.259 133 A CA 0.407 52.445 52.037 0.002 0.000 0.813 133 A CB 1.186 20.189 19.000 0.006 0.000 1.200 133 A HN 0.442 8.602 8.150 0.017 0.000 0.506 134 V N -1.819 118.097 119.914 0.004 0.000 3.938 134 V HA 0.078 4.194 4.120 -0.007 0.000 0.193 134 V C -0.415 175.675 176.094 -0.008 0.000 1.148 134 V CA -0.010 62.285 62.300 -0.009 0.000 1.354 134 V CB 1.775 33.584 31.823 -0.024 0.000 1.627 134 V HN -0.410 7.786 8.190 0.009 0.000 0.512 135 G N -2.106 106.709 108.800 0.025 0.000 2.328 135 G HA2 -0.212 3.791 3.960 0.071 0.000 0.244 135 G HA3 -0.212 3.753 3.960 0.007 0.000 0.244 135 G C -0.219 174.703 174.900 0.037 0.000 1.317 135 G CA -0.300 44.822 45.100 0.037 0.000 1.261 135 G HN -0.107 8.218 8.290 0.059 0.000 0.648 136 R N 1.433 122.024 120.500 0.152 0.000 3.932 136 R HA -0.652 3.919 4.340 0.384 0.000 0.318 136 R C 1.250 177.655 176.300 0.176 0.000 1.219 136 R CA 0.932 57.118 56.100 0.144 0.000 0.889 136 R CB -0.724 29.487 30.300 -0.149 0.000 1.309 136 R HN 0.364 8.806 8.270 0.287 0.000 0.537 137 M N -1.823 117.759 119.600 -0.030 0.000 2.549 137 M HA -0.476 3.654 4.480 -0.582 0.000 0.280 137 M C 0.061 176.118 176.300 -0.404 0.000 0.496 137 M CA 2.704 57.739 55.300 -0.440 0.000 0.795 137 M CB -0.476 31.738 32.600 -0.644 0.000 1.772 137 M HN 0.196 8.444 8.290 0.004 0.045 0.454 138 S N -2.972 112.607 115.700 -0.202 0.000 3.477 138 S HA -0.395 4.236 4.470 0.268 0.000 0.357 138 S C -1.072 173.578 174.600 0.084 0.000 1.083 138 S CA 0.080 58.322 58.200 0.070 0.000 1.042 138 S CB -0.561 62.712 63.200 0.122 0.000 0.911 138 S HN -0.097 8.062 8.310 -0.190 0.037 0.490 139 Y N -1.931 118.268 120.300 -0.168 0.000 2.452 139 Y HA -0.246 4.228 4.550 -0.127 0.000 0.355 139 Y C 1.491 177.307 175.900 -0.139 0.000 1.266 139 Y CA -0.706 57.254 58.100 -0.234 0.000 1.514 139 Y CB 0.181 38.386 38.460 -0.425 0.000 1.363 139 Y HN -0.547 7.463 8.280 -0.359 0.055 0.677 140 Q N -0.193 119.637 119.800 0.050 0.000 2.082 140 Q HA -0.364 4.039 4.340 0.106 0.000 0.211 140 Q C 0.278 176.402 176.000 0.207 0.000 1.002 140 Q CA 2.632 58.479 55.803 0.073 0.000 0.868 140 Q CB 0.548 29.279 28.738 -0.012 0.000 0.931 140 Q HN 0.526 8.804 8.270 0.013 0.000 0.414 141 F N -7.537 112.443 119.950 0.051 0.000 2.071 141 F HA -0.285 4.266 4.527 0.041 0.000 0.295 141 F C 0.308 176.123 175.800 0.026 0.000 0.388 141 F CA 0.846 58.871 58.000 0.041 0.000 0.855 141 F CB -0.347 38.684 39.000 0.051 0.000 3.770 141 F HN -0.343 7.841 8.300 -0.193 0.000 0.309 142 N N 1.000 119.853 118.700 0.254 0.000 2.368 142 N HA -0.028 4.769 4.740 0.094 0.000 0.176 142 N C -0.852 174.725 175.510 0.112 0.000 1.021 142 N CA 0.944 54.074 53.050 0.134 0.000 0.888 142 N CB 0.528 39.078 38.487 0.105 0.000 0.995 142 N HN 0.368 8.956 8.380 0.347 0.000 0.437 143 N N -2.358 116.418 118.700 0.127 0.000 2.264 143 N HA 0.270 5.042 4.740 0.053 0.000 0.288 143 N C -1.696 173.833 175.510 0.031 0.000 1.094 143 N CA -1.733 51.354 53.050 0.062 0.000 0.817 143 N CB 2.465 40.972 38.487 0.032 0.000 1.604 143 N HN -0.338 8.158 8.380 0.193 0.000 0.473 144 P HA 0.054 4.464 4.420 -0.016 0.000 0.223 144 P C 1.125 178.381 177.300 -0.074 0.000 1.151 144 P CA 1.957 65.043 63.100 -0.022 0.000 0.787 144 P CB 0.601 32.301 31.700 -0.000 0.000 0.788 145 M N -1.930 117.632 119.600 -0.064 0.000 2.106 145 M HA -0.428 4.019 4.480 -0.055 0.000 0.259 145 M C 2.018 178.243 176.300 -0.126 0.000 1.068 145 M CA 4.444 59.698 55.300 -0.077 0.000 1.100 145 M CB -0.320 32.233 32.600 -0.077 0.000 1.351 145 M HN 0.125 8.370 8.290 -0.041 0.020 0.404 146 E N -1.827 118.253 120.200 -0.200 0.000 2.072 146 E HA -0.386 3.865 4.350 -0.164 0.000 0.191 146 E C 2.405 178.454 176.600 -0.919 0.000 0.985 146 E CA 3.059 59.244 56.400 -0.359 0.000 0.801 146 E CB -0.386 29.235 29.700 -0.131 0.000 0.750 146 E HN -0.220 7.942 8.360 -0.137 0.116 0.452 147 S N 0.072 115.148 115.700 -1.040 0.000 2.338 147 S HA -0.321 3.213 4.470 -1.560 0.000 0.218 147 S C 1.685 176.135 174.600 -0.249 0.000 1.032 147 S CA 3.560 61.250 58.200 -0.851 0.000 0.999 147 S CB 0.008 63.041 63.200 -0.279 0.000 0.905 147 S HN -0.747 7.116 8.310 -0.614 0.078 0.439 148 R N 1.579 122.001 120.500 -0.131 0.000 2.080 148 R HA -0.308 4.018 4.340 -0.023 0.000 0.236 148 R C 1.884 178.172 176.300 -0.019 0.000 1.137 148 R CA 2.200 58.276 56.100 -0.041 0.000 0.943 148 R CB -1.079 29.207 30.300 -0.025 0.000 0.846 148 R HN 0.036 8.215 8.270 -0.152 0.000 0.431 149 Y N 0.417 120.624 120.300 -0.155 0.000 2.097 149 Y HA -0.488 3.940 4.550 -0.204 0.000 0.282 149 Y C 1.680 177.539 175.900 -0.068 0.000 1.152 149 Y CA 4.199 62.196 58.100 -0.172 0.000 1.136 149 Y CB -0.148 38.182 38.460 -0.216 0.000 0.975 149 Y HN 0.115 8.317 8.280 0.056 0.112 0.498 150 Y N -0.892 119.361 120.300 -0.079 0.000 2.193 150 Y HA -0.600 3.948 4.550 -0.003 0.000 0.285 150 Y C 1.174 177.088 175.900 0.023 0.000 1.166 150 Y CA 3.859 61.951 58.100 -0.013 0.000 1.181 150 Y CB -0.137 38.367 38.460 0.073 0.000 0.976 150 Y HN -0.050 8.294 8.280 0.108 0.000 0.520 151 N N -3.421 115.241 118.700 -0.063 0.000 2.250 151 N HA -0.279 4.348 4.740 -0.188 0.000 0.181 151 N C 1.437 176.890 175.510 -0.094 0.000 1.017 151 N CA 3.128 56.125 53.050 -0.088 0.000 0.866 151 N CB 0.036 38.529 38.487 0.010 0.000 0.985 151 N HN -0.546 7.727 8.380 0.034 0.127 0.429 152 D N -0.923 119.427 120.400 -0.084 0.000 2.137 152 D HA -0.099 4.529 4.640 -0.020 0.000 0.202 152 D C 2.036 178.340 176.300 0.006 0.000 0.970 152 D CA 2.968 56.951 54.000 -0.028 0.000 0.837 152 D CB 1.035 41.834 40.800 -0.002 0.000 0.981 152 D HN -0.161 8.146 8.370 -0.104 0.000 0.475 153 Y N -0.594 119.456 120.300 -0.416 0.000 2.529 153 Y HA -0.105 4.226 4.550 -0.364 0.000 0.290 153 Y C 1.060 176.713 175.900 -0.411 0.000 1.177 153 Y CA -0.267 57.545 58.100 -0.480 0.000 1.305 153 Y CB -0.906 37.047 38.460 -0.845 0.000 1.047 153 Y HN 0.282 8.442 8.280 -0.201 0.000 0.522 154 Y N 1.721 121.781 120.300 -0.399 0.000 2.181 154 Y HA -0.432 3.701 4.550 -0.751 -0.034 0.284 154 Y C 0.096 175.794 175.900 -0.335 0.000 1.179 154 Y CA 3.482 61.279 58.100 -0.506 0.000 1.179 154 Y CB -0.244 37.944 38.460 -0.455 0.000 0.973 154 Y HN -0.622 7.384 8.280 -0.153 0.182 0.519 155 N N -2.580 115.892 118.700 -0.379 0.000 2.188 155 N HA -0.202 4.292 4.740 -0.409 0.000 0.184 155 N C 0.957 176.238 175.510 -0.381 0.000 1.018 155 N CA 2.043 54.877 53.050 -0.360 0.000 0.858 155 N CB 0.352 38.716 38.487 -0.206 0.000 0.989 155 N HN -0.180 8.060 8.380 -0.190 0.025 0.426 156 Q N -2.351 117.212 119.800 -0.395 0.000 2.212 156 Q HA -0.062 4.105 4.340 -0.288 0.000 0.199 156 Q C 0.868 176.665 176.000 -0.339 0.000 0.950 156 Q CA 1.122 56.717 55.803 -0.347 0.000 0.863 156 Q CB 0.977 29.469 28.738 -0.411 0.000 0.944 156 Q HN -0.112 7.763 8.270 -0.418 0.144 0.465 157 M N 0.193 119.561 119.600 -0.386 0.000 2.219 157 M HA -0.049 4.210 4.480 -0.368 0.000 0.307 157 M C -2.136 173.849 176.300 -0.525 0.000 1.116 157 M CA -2.086 52.971 55.300 -0.405 0.000 1.181 157 M CB -0.816 31.585 32.600 -0.332 0.000 1.410 157 M HN -0.269 7.777 8.290 -0.407 0.000 0.454 158 P HA 0.088 4.202 4.420 -0.510 0.000 0.274 158 P C -0.965 176.127 177.300 -0.347 0.000 1.237 158 P CA -0.685 62.086 63.100 -0.549 0.000 0.793 158 P CB 0.968 32.244 31.700 -0.707 0.000 0.977 159 N N -1.596 116.944 118.700 -0.266 0.000 2.205 159 N HA -0.104 4.569 4.740 -0.112 0.000 0.201 159 N C -1.170 174.292 175.510 -0.079 0.000 1.128 159 N CA -0.299 52.660 53.050 -0.152 0.000 0.867 159 N CB 0.844 39.248 38.487 -0.138 0.000 0.996 159 N HN 0.422 8.650 8.380 -0.253 0.000 0.503 160 R N -4.025 116.400 120.500 -0.126 0.000 2.762 160 R HA 0.242 4.548 4.340 -0.057 0.000 0.271 160 R C -2.910 173.293 176.300 -0.162 0.000 1.038 160 R CA -0.846 55.191 56.100 -0.106 0.000 0.906 160 R CB 0.993 31.239 30.300 -0.089 0.000 1.259 160 R HN -0.891 7.207 8.270 -0.191 0.058 0.457 161 V N -1.971 117.868 119.914 -0.126 0.000 2.823 161 V HA 0.328 4.326 4.120 -0.204 0.000 0.312 161 V C -2.184 173.852 176.094 -0.097 0.000 1.072 161 V CA -2.264 59.958 62.300 -0.129 0.000 0.937 161 V CB 3.725 35.534 31.823 -0.025 0.000 1.013 161 V HN -0.428 7.720 8.190 -0.069 0.000 0.430 162 Y N 4.828 125.140 120.300 0.021 0.000 2.458 162 Y HA 0.298 4.951 4.550 0.027 -0.087 0.322 162 Y C -0.415 175.474 175.900 -0.019 0.000 1.259 162 Y CA -1.128 56.972 58.100 0.000 0.000 1.302 162 Y CB 2.303 40.734 38.460 -0.047 0.000 1.314 162 Y HN 0.032 8.285 8.280 -0.046 0.000 0.509 163 R N -0.692 119.924 120.500 0.192 0.000 2.538 163 R HA 0.507 4.908 4.340 0.101 0.000 0.292 163 R C -2.661 173.680 176.300 0.070 0.000 1.008 163 R CA -3.373 52.797 56.100 0.117 0.000 0.896 163 R CB 4.158 34.534 30.300 0.126 0.000 1.187 163 R HN 0.872 9.173 8.270 0.231 0.108 0.440 164 P HA 0.145 4.616 4.420 0.084 0.000 0.273 164 P C -0.967 176.094 177.300 -0.398 0.000 1.319 164 P CA -0.223 62.780 63.100 -0.162 0.000 0.885 164 P CB -0.405 31.111 31.700 -0.307 0.000 1.015 165 M N 4.833 124.319 119.600 -0.190 0.000 2.341 165 M HA 0.192 4.557 4.480 -0.191 0.000 0.336 165 M C -1.874 174.352 176.300 -0.124 0.000 1.489 165 M CA -0.127 55.076 55.300 -0.162 0.000 1.278 165 M CB -0.508 32.060 32.600 -0.053 0.000 1.657 165 M HN -0.320 7.927 8.290 -0.072 0.000 0.455 166 Y N 5.912 126.262 120.300 0.083 0.000 2.346 166 Y HA -0.069 4.517 4.550 0.059 0.000 0.330 166 Y C 0.439 176.362 175.900 0.039 0.000 1.178 166 Y CA 0.515 58.654 58.100 0.064 0.000 1.331 166 Y CB 0.221 38.728 38.460 0.079 0.000 1.253 166 Y HN -0.096 8.023 8.280 -0.268 0.000 0.529 167 R N 1.596 122.207 120.500 0.186 0.000 2.312 167 R HA 0.120 4.513 4.340 0.088 0.000 0.205 167 R C 0.057 176.410 176.300 0.088 0.000 0.904 167 R CA -0.178 55.984 56.100 0.104 0.000 1.052 167 R CB 0.582 30.921 30.300 0.065 0.000 1.014 167 R HN 0.498 8.892 8.270 0.206 0.000 0.503 168 G N -0.610 108.254 108.800 0.107 0.000 3.748 168 G HA2 -0.051 3.929 3.960 0.033 0.000 0.292 168 G HA3 -0.051 3.940 3.960 0.051 0.000 0.292 168 G C -1.481 173.441 174.900 0.037 0.000 3.340 168 G CA -0.110 45.024 45.100 0.057 0.000 0.603 168 G HN -0.335 7.989 8.290 0.165 0.065 0.290 169 E N 1.703 121.904 120.200 0.002 0.000 2.101 169 E HA 0.073 4.339 4.350 -0.140 0.000 0.194 169 E C 0.005 176.529 176.600 -0.127 0.000 0.950 169 E CA 1.116 57.443 56.400 -0.122 0.000 0.917 169 E CB 0.611 30.119 29.700 -0.320 0.000 0.963 169 E HN 0.117 8.498 8.360 0.035 0.000 0.476 170 E N -4.338 115.740 120.200 -0.203 0.000 3.313 170 E HA -0.367 3.817 4.350 -0.277 0.000 0.283 170 E C -1.685 174.491 176.600 -0.707 0.000 0.941 170 E CA 1.109 57.233 56.400 -0.460 0.000 0.907 170 E CB -0.906 28.431 29.700 -0.606 0.000 1.458 170 E HN 0.213 8.520 8.360 -0.088 0.000 0.463 171 Y N -4.893 115.395 120.300 -0.021 0.000 2.720 171 Y HA 0.113 4.661 4.550 -0.003 0.000 0.264 171 Y C -1.565 174.325 175.900 -0.016 0.000 0.989 171 Y CA -0.582 57.507 58.100 -0.018 0.000 1.100 171 Y CB 0.516 38.959 38.460 -0.028 0.000 1.196 171 Y HN -0.635 7.572 8.280 -0.084 0.023 0.631 172 V N -0.063 119.909 119.914 0.096 0.000 2.604 172 V HA 0.206 4.398 4.120 0.119 0.000 0.305 172 V C -1.102 175.078 176.094 0.144 0.000 1.043 172 V CA -1.303 61.072 62.300 0.125 0.000 0.888 172 V CB 1.966 33.878 31.823 0.148 0.000 0.995 172 V HN -0.407 8.054 8.190 0.050 -0.241 0.429 173 S N 5.500 121.289 115.700 0.148 0.000 2.767 173 S HA 0.274 4.799 4.470 0.092 0.000 0.300 173 S C 0.032 174.767 174.600 0.224 0.000 1.123 173 S CA -1.202 57.076 58.200 0.130 0.000 0.992 173 S CB 2.410 65.658 63.200 0.081 0.000 1.138 173 S HN 0.299 8.701 8.310 0.153 0.000 0.550 174 E N 1.463 121.777 120.200 0.190 0.000 2.204 174 E HA -0.338 4.409 4.350 0.660 0.000 0.195 174 E C 1.431 178.229 176.600 0.330 0.000 0.990 174 E CA 3.176 59.789 56.400 0.355 0.000 0.821 174 E CB -0.454 29.347 29.700 0.169 0.000 0.750 174 E HN 0.569 8.973 8.360 0.073 0.000 0.477 175 D N -1.326 119.187 120.400 0.187 0.000 2.117 175 D HA -0.240 4.465 4.640 0.109 0.000 0.198 175 D C 2.405 178.781 176.300 0.128 0.000 0.982 175 D CA 3.083 57.158 54.000 0.124 0.000 0.828 175 D CB -0.996 39.846 40.800 0.070 0.000 0.967 175 D HN 0.499 8.919 8.370 0.148 0.039 0.464 176 R N -0.707 119.891 120.500 0.163 0.000 2.090 176 R HA -0.158 4.245 4.340 0.106 0.000 0.228 176 R C 2.248 178.693 176.300 0.241 0.000 1.110 176 R CA 2.543 58.740 56.100 0.163 0.000 0.973 176 R CB -0.039 30.349 30.300 0.146 0.000 0.869 176 R HN -0.906 7.465 8.270 0.168 0.000 0.440 177 F N 2.422 122.496 119.950 0.206 0.000 2.075 177 F HA -0.239 4.453 4.527 0.274 0.000 0.297 177 F C 1.564 177.457 175.800 0.156 0.000 1.113 177 F CA 2.960 61.094 58.000 0.224 0.000 1.218 177 F CB 0.201 39.357 39.000 0.260 0.000 0.984 177 F HN 0.446 9.030 8.300 0.472 0.000 0.472 178 V N -0.600 119.340 119.914 0.043 0.000 2.343 178 V HA -0.473 3.440 4.120 -0.346 0.000 0.247 178 V C 2.404 178.453 176.094 -0.076 0.000 1.051 178 V CA 4.097 66.346 62.300 -0.084 0.000 1.036 178 V CB -0.572 31.316 31.823 0.109 0.000 0.654 178 V HN 0.370 8.651 8.190 0.349 0.119 0.451 179 R N -1.126 119.356 120.500 -0.030 0.000 2.075 179 R HA -0.335 3.936 4.340 -0.115 0.000 0.232 179 R C 1.770 178.081 176.300 0.019 0.000 1.126 179 R CA 3.478 59.551 56.100 -0.044 0.000 0.963 179 R CB -0.827 29.440 30.300 -0.055 0.000 0.858 179 R HN -0.234 8.048 8.270 0.020 0.000 0.435 180 D N 0.126 120.534 120.400 0.013 0.000 2.149 180 D HA -0.137 4.543 4.640 0.068 0.000 0.201 180 D C 1.957 178.228 176.300 -0.048 0.000 0.972 180 D CA 2.739 56.768 54.000 0.048 0.000 0.835 180 D CB 0.113 41.023 40.800 0.184 0.000 0.966 180 D HN -0.163 8.225 8.370 0.029 0.000 0.476 181 C N 0.620 119.789 119.300 -0.218 0.000 2.436 181 C HA -0.293 4.015 4.460 -0.253 0.000 0.277 181 C C 1.394 176.310 174.990 -0.122 0.000 1.241 181 C CA 3.591 62.428 59.018 -0.302 0.000 1.721 181 C CB -1.865 25.439 27.740 -0.727 0.000 2.043 181 C HN 0.118 8.153 8.230 -0.326 0.000 0.472 182 Y N 1.218 121.406 120.300 -0.187 0.000 2.081 182 Y HA -0.590 3.919 4.550 -0.068 0.000 0.280 182 Y C 1.800 177.647 175.900 -0.089 0.000 1.163 182 Y CA 3.589 61.632 58.100 -0.095 0.000 1.135 182 Y CB -0.446 37.980 38.460 -0.057 0.000 0.970 182 Y HN 0.474 8.649 8.280 0.012 0.112 0.498 183 N N -3.006 115.826 118.700 0.221 0.000 2.289 183 N HA -0.384 4.491 4.740 0.225 0.000 0.184 183 N C 1.613 177.074 175.510 -0.083 0.000 1.016 183 N CA 3.604 56.727 53.050 0.123 0.000 0.872 183 N CB 0.020 38.567 38.487 0.100 0.000 0.973 183 N HN 0.330 8.734 8.380 0.224 0.111 0.433 184 M N -0.119 119.370 119.600 -0.184 0.000 2.115 184 M HA -0.111 4.158 4.480 -0.351 0.000 0.261 184 M C 1.854 177.961 176.300 -0.321 0.000 1.079 184 M CA 1.222 56.314 55.300 -0.347 0.000 1.143 184 M CB -0.998 31.250 32.600 -0.588 0.000 1.332 184 M HN -0.651 7.420 8.290 -0.144 0.132 0.421 185 S N 0.297 115.849 115.700 -0.248 0.000 2.378 185 S HA -0.408 3.879 4.470 -0.305 0.000 0.229 185 S C 2.210 176.503 174.600 -0.512 0.000 1.052 185 S CA 4.136 62.157 58.200 -0.297 0.000 1.084 185 S CB -0.215 62.924 63.200 -0.101 0.000 0.950 185 S HN -0.116 8.083 8.310 -0.187 0.000 0.440 186 V N -0.429 119.238 119.914 -0.411 0.000 2.252 186 V HA -0.353 3.636 4.120 -0.218 0.000 0.249 186 V C 1.877 177.814 176.094 -0.261 0.000 1.056 186 V CA 4.385 66.484 62.300 -0.334 0.000 1.022 186 V CB -0.489 31.082 31.823 -0.420 0.000 0.641 186 V HN 0.464 8.279 8.190 -0.447 0.106 0.445 187 T N 2.413 116.820 114.554 -0.245 0.000 2.720 187 T HA -0.384 3.896 4.350 -0.117 0.000 0.268 187 T C 2.131 176.686 174.700 -0.242 0.000 1.037 187 T CA 5.147 67.135 62.100 -0.185 0.000 1.144 187 T CB -0.281 68.493 68.868 -0.158 0.000 0.864 187 T HN -0.601 7.490 8.240 -0.247 0.000 0.444 188 E N -1.709 118.231 120.200 -0.434 0.000 2.331 188 E HA -0.232 3.959 4.350 -0.265 0.000 0.199 188 E C 0.343 176.655 176.600 -0.480 0.000 1.008 188 E CA 2.042 58.132 56.400 -0.517 0.000 0.843 188 E CB -0.084 29.230 29.700 -0.644 0.000 0.761 188 E HN -0.170 7.891 8.360 -0.489 0.006 0.507 189 Y N -7.276 113.017 120.300 -0.012 0.000 2.738 189 Y HA 0.211 4.757 4.550 -0.006 0.000 0.249 189 Y C -1.468 174.428 175.900 -0.007 0.000 1.153 189 Y CA -1.858 56.234 58.100 -0.013 0.000 1.165 189 Y CB -0.110 38.335 38.460 -0.026 0.000 1.235 189 Y HN -0.262 7.559 8.280 -0.465 0.180 0.559 190 I N -0.790 119.806 120.570 0.042 0.000 3.814 190 I HA 0.013 4.224 4.170 0.069 0.000 0.264 190 I C -0.070 176.059 176.117 0.019 0.000 1.145 190 I CA 1.567 62.890 61.300 0.038 0.000 1.375 190 I CB 2.591 40.601 38.000 0.016 0.000 1.638 190 I HN -0.440 7.626 8.210 -0.039 0.120 0.432 191 I N -1.303 119.260 120.570 -0.011 0.000 2.333 191 I HA -0.291 3.881 4.170 0.002 0.000 0.246 191 I C 2.532 178.647 176.117 -0.003 0.000 1.106 191 I CA 1.975 63.270 61.300 -0.009 0.000 1.411 191 I CB -0.516 37.469 38.000 -0.025 0.000 1.082 191 I HN -0.192 7.888 8.210 -0.041 0.105 0.420 192 K N 0.189 120.584 120.400 -0.008 0.000 1.991 192 K HA -0.135 4.186 4.320 0.002 0.000 0.212 192 K C -0.567 176.047 176.600 0.024 0.000 1.049 192 K CA 4.988 61.279 56.287 0.008 0.000 0.932 192 K CB -2.393 30.115 32.500 0.014 0.000 0.717 192 K HN -0.565 7.666 8.250 -0.031 0.000 0.441 193 P HA -0.029 4.408 4.420 0.030 0.000 0.231 193 P C -0.258 177.061 177.300 0.031 0.000 1.158 193 P CA 1.302 64.426 63.100 0.040 0.000 0.763 193 P CB -0.864 30.872 31.700 0.060 0.000 0.805 194 A N -1.730 121.105 122.820 0.026 0.000 2.172 194 A HA -0.202 4.134 4.320 0.026 0.000 0.216 194 A C 1.449 179.042 177.584 0.015 0.000 1.154 194 A CA 1.418 53.468 52.037 0.021 0.000 0.701 194 A CB -0.590 18.421 19.000 0.017 0.000 0.789 194 A HN -0.312 7.643 8.150 0.022 0.209 0.465 195 E N -1.353 118.854 120.200 0.013 0.000 2.086 195 E HA -0.331 4.024 4.350 0.007 0.000 0.205 195 E C 0.977 177.582 176.600 0.008 0.000 1.027 195 E CA 2.152 58.557 56.400 0.009 0.000 0.830 195 E CB 0.288 29.992 29.700 0.007 0.000 0.751 195 E HN -0.361 7.959 8.360 0.014 0.048 0.456 196 G N -2.473 106.332 108.800 0.009 0.000 4.132 196 G HA2 0.117 4.083 3.960 0.011 0.000 0.269 196 G HA3 0.117 4.081 3.960 0.006 0.000 0.269 196 G C -1.934 172.973 174.900 0.011 0.000 2.594 196 G CA -0.050 45.056 45.100 0.009 0.000 0.600 196 G HN -0.132 8.164 8.290 0.010 0.000 0.341 197 K N 1.815 122.225 120.400 0.018 0.000 2.664 197 K HA 0.123 4.455 4.320 0.020 0.000 0.234 197 K C -0.874 175.745 176.600 0.032 0.000 0.980 197 K CA -0.675 55.626 56.287 0.024 0.000 0.996 197 K CB 0.949 33.465 32.500 0.026 0.000 1.190 197 K HN -0.130 8.131 8.250 0.020 0.000 0.479 198 N N 5.418 124.135 118.700 0.029 0.000 2.555 198 N HA 0.085 4.842 4.740 0.029 0.000 0.244 198 N C -0.055 175.479 175.510 0.039 0.000 1.114 198 N CA 0.222 53.290 53.050 0.030 0.000 0.963 198 N CB -0.335 38.165 38.487 0.023 0.000 1.276 198 N HN 0.360 8.755 8.380 0.025 0.000 0.510 199 N N 2.716 121.445 118.700 0.048 0.000 2.142 199 N HA -0.245 4.538 4.740 0.070 0.000 0.186 199 N C 0.259 175.793 175.510 0.040 0.000 1.023 199 N CA 1.335 54.420 53.050 0.057 0.000 0.852 199 N CB -0.086 38.441 38.487 0.068 0.000 0.998 199 N HN 0.179 8.587 8.380 0.047 0.000 0.424 200 S N 0.183 115.901 115.700 0.030 0.000 3.341 200 S HA -0.303 4.178 4.470 0.019 0.000 0.414 200 S C -0.184 174.425 174.600 0.016 0.000 0.869 200 S CA 0.980 59.192 58.200 0.021 0.000 1.349 200 S CB -0.953 62.258 63.200 0.018 0.000 0.938 200 S HN -0.015 8.313 8.310 0.031 0.000 0.615 201 E N 1.065 121.273 120.200 0.013 0.000 4.005 201 E HA -0.516 4.050 4.350 0.003 -0.214 0.349 201 E C 0.079 176.675 176.600 -0.007 0.000 0.635 201 E CA 1.933 58.334 56.400 0.003 0.000 1.238 201 E CB -0.942 28.758 29.700 -0.001 0.000 1.698 201 E HN 0.263 8.793 8.360 0.018 -0.159 0.418 202 L N -0.535 120.689 121.223 0.003 0.000 2.263 202 L HA -0.256 4.064 4.340 -0.033 0.000 0.216 202 L C 0.173 177.039 176.870 -0.007 0.000 1.111 202 L CA 2.644 57.482 54.840 -0.003 0.000 0.773 202 L CB -0.658 41.422 42.059 0.036 0.000 0.906 202 L HN -0.079 8.023 8.230 0.013 0.136 0.439 203 N N -2.404 116.306 118.700 0.017 0.000 2.512 203 N HA -0.277 4.495 4.740 0.054 0.000 0.183 203 N C 1.492 176.994 175.510 -0.014 0.000 1.073 203 N CA 1.846 54.912 53.050 0.027 0.000 0.911 203 N CB -0.547 37.969 38.487 0.048 0.000 0.964 203 N HN -0.502 7.976 8.380 0.019 -0.086 0.447 204 Q N 0.306 120.084 119.800 -0.038 0.000 2.030 204 Q HA -0.324 4.004 4.340 -0.020 0.000 0.204 204 Q C 2.314 178.256 176.000 -0.097 0.000 0.986 204 Q CA 3.128 58.902 55.803 -0.048 0.000 0.843 204 Q CB -0.665 28.046 28.738 -0.045 0.000 0.904 204 Q HN 0.211 8.292 8.270 -0.033 0.169 0.420 205 L N -0.412 120.695 121.223 -0.194 0.000 2.109 205 L HA -0.153 4.048 4.340 -0.232 0.000 0.207 205 L C 1.106 177.711 176.870 -0.442 0.000 1.086 205 L CA 2.683 57.319 54.840 -0.339 0.000 0.760 205 L CB -0.369 41.404 42.059 -0.477 0.000 0.910 205 L HN -0.542 7.574 8.230 -0.190 0.000 0.437 206 D N -0.547 119.636 120.400 -0.361 0.000 2.106 206 D HA -0.361 4.256 4.640 -0.038 0.000 0.191 206 D C 2.130 178.472 176.300 0.069 0.000 0.997 206 D CA 3.989 57.955 54.000 -0.057 0.000 0.834 206 D CB 0.007 40.910 40.800 0.172 0.000 0.956 206 D HN -0.589 7.607 8.370 -0.291 0.000 0.448 207 T N 1.856 116.434 114.554 0.040 0.000 2.777 207 T HA -0.404 4.004 4.350 0.098 0.000 0.266 207 T C 1.719 176.464 174.700 0.074 0.000 1.040 207 T CA 5.303 67.445 62.100 0.070 0.000 1.141 207 T CB -0.039 68.864 68.868 0.060 0.000 0.868 207 T HN 0.348 8.480 8.240 0.002 0.110 0.444 208 T N 4.462 119.030 114.554 0.023 0.000 2.607 208 T HA -0.424 3.964 4.350 0.064 0.000 0.267 208 T C 1.570 176.328 174.700 0.098 0.000 1.049 208 T CA 5.309 67.432 62.100 0.038 0.000 1.162 208 T CB -0.514 68.337 68.868 -0.027 0.000 0.863 208 T HN -0.099 7.941 8.240 -0.031 0.182 0.424 209 V N 0.968 120.937 119.914 0.092 0.000 2.307 209 V HA -0.499 3.781 4.120 0.266 0.000 0.245 209 V C 1.710 177.965 176.094 0.269 0.000 1.045 209 V CA 4.412 66.847 62.300 0.225 0.000 1.024 209 V CB -0.428 31.562 31.823 0.278 0.000 0.651 209 V HN 0.256 8.439 8.190 -0.011 0.000 0.449 210 K N -0.188 120.347 120.400 0.226 0.000 2.097 210 K HA -0.379 4.075 4.320 0.223 0.000 0.206 210 K C 2.194 178.883 176.600 0.148 0.000 1.049 210 K CA 3.600 60.004 56.287 0.195 0.000 0.933 210 K CB -0.386 32.218 32.500 0.175 0.000 0.717 210 K HN 0.032 8.398 8.250 0.193 0.000 0.442 211 S N -0.391 115.412 115.700 0.173 0.000 2.343 211 S HA -0.361 4.266 4.470 0.261 0.000 0.219 211 S C 2.113 176.902 174.600 0.316 0.000 1.033 211 S CA 3.741 62.121 58.200 0.300 0.000 1.014 211 S CB -0.266 63.129 63.200 0.326 0.000 0.915 211 S HN 0.188 8.479 8.310 0.169 0.121 0.435 212 Q N 0.204 120.145 119.800 0.235 0.000 2.030 212 Q HA -0.345 4.090 4.340 0.159 0.000 0.204 212 Q C 2.775 178.868 176.000 0.154 0.000 0.986 212 Q CA 3.188 59.104 55.803 0.188 0.000 0.843 212 Q CB 0.090 28.954 28.738 0.210 0.000 0.904 212 Q HN -0.676 7.727 8.270 0.221 0.000 0.420 213 I N -3.576 117.101 120.570 0.179 0.000 2.179 213 I HA -0.325 3.854 4.170 0.015 0.000 0.242 213 I C 2.086 178.265 176.117 0.103 0.000 1.088 213 I CA 3.469 64.833 61.300 0.107 0.000 1.357 213 I CB -0.335 37.759 38.000 0.156 0.000 1.051 213 I HN 0.440 8.689 8.210 0.245 0.108 0.409 214 I N 0.834 121.479 120.570 0.125 0.000 2.208 214 I HA -0.545 3.671 4.170 0.078 0.000 0.245 214 I C 1.947 178.159 176.117 0.159 0.000 1.097 214 I CA 4.393 65.756 61.300 0.105 0.000 1.363 214 I CB -0.431 37.573 38.000 0.007 0.000 1.051 214 I HN -0.013 8.280 8.210 0.139 0.000 0.413 215 R N -0.468 120.171 120.500 0.232 0.000 2.083 215 R HA -0.428 4.030 4.340 0.197 0.000 0.237 215 R C 2.181 178.563 176.300 0.136 0.000 1.137 215 R CA 3.146 59.360 56.100 0.190 0.000 0.951 215 R CB -0.869 29.529 30.300 0.164 0.000 0.851 215 R HN -0.375 8.056 8.270 0.268 0.000 0.434 216 E N -0.388 119.884 120.200 0.119 0.000 2.072 216 E HA -0.221 4.191 4.350 0.104 0.000 0.191 216 E C 2.685 179.410 176.600 0.208 0.000 0.985 216 E CA 2.646 59.135 56.400 0.148 0.000 0.801 216 E CB -0.405 29.395 29.700 0.167 0.000 0.750 216 E HN -0.415 7.942 8.360 0.111 0.070 0.452 217 M N -0.509 119.172 119.600 0.134 0.000 2.159 217 M HA -0.378 4.150 4.480 0.079 0.000 0.263 217 M C 2.374 178.743 176.300 0.115 0.000 1.063 217 M CA 4.241 59.596 55.300 0.091 0.000 1.110 217 M CB -0.421 32.204 32.600 0.041 0.000 1.374 217 M HN 0.505 8.754 8.290 0.107 0.105 0.411 218 C N -0.000 119.374 119.300 0.124 0.000 2.466 218 C HA -0.286 4.249 4.460 0.125 0.000 0.278 218 C C 2.254 177.405 174.990 0.268 0.000 1.288 218 C CA 3.359 62.465 59.018 0.147 0.000 1.722 218 C CB -1.916 25.859 27.740 0.059 0.000 2.017 218 C HN -0.090 8.097 8.230 0.120 0.115 0.488 219 I N -0.405 120.317 120.570 0.254 0.000 2.208 219 I HA -0.600 3.818 4.170 0.414 0.000 0.245 219 I C 1.832 178.101 176.117 0.253 0.000 1.097 219 I CA 4.227 65.696 61.300 0.282 0.000 1.363 219 I CB -0.086 38.017 38.000 0.172 0.000 1.051 219 I HN -0.196 8.134 8.210 0.201 0.000 0.413 220 T N 0.272 114.955 114.554 0.216 0.000 2.833 220 T HA -0.418 4.047 4.350 0.191 0.000 0.269 220 T C 1.321 176.114 174.700 0.155 0.000 1.054 220 T CA 4.816 67.031 62.100 0.192 0.000 1.135 220 T CB -0.258 68.725 68.868 0.191 0.000 0.869 220 T HN -0.095 8.277 8.240 0.219 0.000 0.466 221 E N 2.083 122.371 120.200 0.146 0.000 2.058 221 E HA -0.397 4.000 4.350 0.078 0.000 0.194 221 E C 2.036 178.684 176.600 0.080 0.000 0.997 221 E CA 3.373 59.829 56.400 0.094 0.000 0.801 221 E CB -0.181 29.578 29.700 0.099 0.000 0.746 221 E HN -0.558 7.783 8.360 0.167 0.120 0.450 222 Y N -3.861 116.478 120.300 0.066 0.000 2.315 222 Y HA -0.175 4.322 4.550 -0.087 0.000 0.288 222 Y C 1.788 177.687 175.900 -0.002 0.000 1.154 222 Y CA 3.235 61.324 58.100 -0.019 0.000 1.229 222 Y CB 0.002 38.450 38.460 -0.020 0.000 0.980 222 Y HN -0.642 7.760 8.280 0.204 0.000 0.540 223 R N -3.691 116.925 120.500 0.194 0.000 2.312 223 R HA -0.037 4.360 4.340 0.096 0.000 0.205 223 R C 0.967 177.320 176.300 0.087 0.000 0.904 223 R CA 1.118 57.288 56.100 0.118 0.000 1.052 223 R CB 0.623 30.991 30.300 0.113 0.000 1.014 223 R HN -0.555 7.672 8.270 0.209 0.168 0.503 224 R N -2.570 117.980 120.500 0.084 0.000 2.195 224 R HA 0.161 4.532 4.340 0.051 0.000 0.197 224 R C 1.792 178.121 176.300 0.049 0.000 0.990 224 R CA 1.327 57.463 56.100 0.059 0.000 1.048 224 R CB 0.758 31.090 30.300 0.054 0.000 0.997 224 R HN -0.237 7.994 8.270 0.101 0.100 0.502 225 G N -1.083 107.749 108.800 0.055 0.000 2.598 225 G HA2 -0.159 3.818 3.960 0.028 0.000 0.215 225 G HA3 -0.159 3.859 3.960 0.030 -0.040 0.215 225 G C -0.691 174.239 174.900 0.051 0.000 1.131 225 G CA 0.780 45.905 45.100 0.041 0.000 0.785 225 G HN 0.229 8.458 8.290 0.068 0.102 0.539 226 S N 0.000 115.737 115.700 0.061 0.000 2.498 226 S HA 0.000 4.490 4.470 0.033 0.000 0.327 226 S CA 0.000 58.225 58.200 0.042 0.000 1.107 226 S CB 0.000 63.224 63.200 0.039 0.000 0.593 226 S HN 0.000 8.278 8.310 0.070 0.073 0.517