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 3n24_1_G DATA FIRST_RESID 41 DATA SEQUENCE AQEQRXSHHY ATIEVSQQLR QLLGDQLVIL LRETPDGQAL ERSQNDFRRV DATA SEQUENCE LEQGRANTVD SAEQAALDGV RDAYLQLQAH TPALXXXXXX XNDGFSEAFN DATA SEQUENCE GLRLRLQDLQ QLALAGI 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 41 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 41 A C 0.000 177.593 177.584 0.016 0.000 1.274 41 A CA 0.000 52.042 52.037 0.008 0.000 0.836 41 A CB 0.000 19.002 19.000 0.003 0.000 0.831 42 Q N 0.924 120.738 119.800 0.023 0.000 2.045 42 Q HA -0.269 4.073 4.340 0.003 0.000 0.206 42 Q C 1.654 177.684 176.000 0.050 0.000 0.991 42 Q CA 2.534 58.360 55.803 0.038 0.000 0.851 42 Q CB -0.278 28.483 28.738 0.038 0.000 0.911 42 Q HN 0.781 9.051 8.270 -0.000 0.000 0.418 43 E N -0.491 119.736 120.200 0.044 0.000 2.118 43 E HA -0.209 4.143 4.350 0.003 0.000 0.195 43 E C 2.050 178.682 176.600 0.054 0.000 0.992 43 E CA 1.027 57.458 56.400 0.053 0.000 0.804 43 E CB 0.067 29.788 29.700 0.036 0.000 0.741 43 E HN 0.330 8.690 8.360 -0.000 0.000 0.458 44 Q N 0.618 120.440 119.800 0.036 0.000 2.119 44 Q HA -0.081 4.261 4.340 0.003 0.000 0.201 44 Q C 0.888 176.907 176.000 0.032 0.000 0.972 44 Q CA 0.782 56.606 55.803 0.035 0.000 0.847 44 Q CB 0.153 28.904 28.738 0.021 0.000 0.903 44 Q HN 0.146 8.416 8.270 -0.000 0.000 0.433 48 H N 1.473 120.512 119.070 -0.052 0.000 2.389 48 H HA 0.050 4.607 4.556 0.003 0.000 0.299 48 H C 2.016 177.283 175.328 -0.102 0.000 1.081 48 H CA 2.250 58.232 56.048 -0.111 0.000 1.345 48 H CB 0.068 29.711 29.762 -0.198 0.000 1.393 48 H HN 0.355 8.635 8.280 -0.000 0.000 0.520 49 H N -1.225 117.902 119.070 0.095 0.000 2.421 49 H HA -0.137 4.421 4.556 0.004 0.000 0.298 49 H C 1.661 176.908 175.328 -0.136 0.000 1.087 49 H CA 1.335 57.358 56.048 -0.042 0.000 1.330 49 H CB -0.478 29.216 29.762 -0.114 0.000 1.388 49 H HN 0.488 8.768 8.280 -0.000 0.000 0.526 50 Y N 0.761 121.115 120.300 0.091 0.000 2.293 50 Y HA -0.103 4.450 4.550 0.006 0.000 0.291 50 Y C 2.741 178.625 175.900 -0.027 0.000 1.137 50 Y CA 0.922 59.036 58.100 0.024 0.000 1.202 50 Y CB -0.361 38.103 38.460 0.006 0.000 0.990 50 Y HN 0.191 8.471 8.280 -0.000 0.000 0.537 51 A N -0.808 122.036 122.820 0.040 0.000 1.933 51 A HA -0.173 4.149 4.320 0.003 0.000 0.218 51 A C 2.275 179.826 177.584 -0.054 0.000 1.175 51 A CA 2.211 54.199 52.037 -0.082 0.000 0.628 51 A CB -1.074 17.735 19.000 -0.318 0.000 0.814 51 A HN 0.392 8.542 8.150 -0.000 0.000 0.444 52 T N 0.158 114.707 114.554 -0.010 0.000 2.812 52 T HA -0.029 4.323 4.350 0.003 0.000 0.264 52 T C 1.790 176.490 174.700 0.000 0.000 1.042 52 T CA 1.041 63.151 62.100 0.018 0.000 1.140 52 T CB -0.207 68.715 68.868 0.090 0.000 0.870 52 T HN 0.259 8.499 8.240 -0.000 0.000 0.445 53 I N 1.660 122.230 120.570 0.001 0.000 2.208 53 I HA -0.126 4.046 4.170 0.003 0.000 0.245 53 I C 2.416 178.537 176.117 0.007 0.000 1.097 53 I CA 1.467 62.764 61.300 -0.004 0.000 1.363 53 I CB -0.922 37.070 38.000 -0.015 0.000 1.051 53 I HN 0.403 8.613 8.210 -0.000 0.000 0.413 54 E N 0.081 120.292 120.200 0.018 0.000 2.049 54 E HA -0.214 4.138 4.350 0.003 0.000 0.198 54 E C 2.286 178.860 176.600 -0.044 0.000 1.007 54 E CA 1.645 58.041 56.400 -0.006 0.000 0.809 54 E CB -0.068 29.624 29.700 -0.013 0.000 0.749 54 E HN 0.250 8.610 8.360 -0.000 0.000 0.450 55 V N 1.351 121.230 119.914 -0.059 0.000 2.282 55 V HA -0.309 3.813 4.120 0.003 0.000 0.249 55 V C 2.572 178.597 176.094 -0.115 0.000 1.057 55 V CA 2.151 64.393 62.300 -0.097 0.000 1.032 55 V CB -0.720 31.050 31.823 -0.088 0.000 0.645 55 V HN 0.394 8.584 8.190 -0.000 0.000 0.447 56 S N -0.821 114.836 115.700 -0.072 0.000 2.406 56 S HA -0.234 4.238 4.470 0.003 0.000 0.228 56 S C 1.912 176.480 174.600 -0.054 0.000 1.020 56 S CA 1.396 59.559 58.200 -0.062 0.000 0.965 56 S CB -0.367 62.817 63.200 -0.026 0.000 0.798 56 S HN 0.674 8.984 8.310 -0.000 0.000 0.488 57 Q N 0.905 120.681 119.800 -0.041 0.000 2.050 57 Q HA -0.116 4.225 4.340 0.003 0.000 0.202 57 Q C 2.590 178.563 176.000 -0.046 0.000 0.980 57 Q CA 1.814 57.601 55.803 -0.028 0.000 0.840 57 Q CB -0.259 28.472 28.738 -0.012 0.000 0.898 57 Q HN 0.722 8.992 8.270 -0.000 0.000 0.424 58 Q N 0.190 119.943 119.800 -0.077 0.000 2.124 58 Q HA -0.126 4.216 4.340 0.003 0.000 0.202 58 Q C 2.151 178.064 176.000 -0.145 0.000 0.977 58 Q CA 0.956 56.701 55.803 -0.098 0.000 0.850 58 Q CB -0.047 28.622 28.738 -0.115 0.000 0.901 58 Q HN 0.375 8.645 8.270 -0.000 0.000 0.429 59 L N 0.232 121.312 121.223 -0.238 0.000 2.017 59 L HA -0.184 4.158 4.340 0.003 0.000 0.208 59 L C 2.483 179.341 176.870 -0.021 0.000 1.073 59 L CA 1.298 55.899 54.840 -0.398 0.000 0.745 59 L CB -0.410 41.292 42.059 -0.593 0.000 0.894 59 L HN 0.189 8.419 8.230 -0.000 0.000 0.432 60 R N -0.368 120.149 120.500 0.029 0.000 2.096 60 R HA -0.168 4.174 4.340 0.003 0.000 0.235 60 R C 2.275 178.633 176.300 0.096 0.000 1.127 60 R CA 1.075 57.236 56.100 0.101 0.000 0.968 60 R CB -0.382 29.958 30.300 0.067 0.000 0.861 60 R HN 0.492 8.762 8.270 -0.000 0.000 0.440 61 Q N 0.767 120.596 119.800 0.047 0.000 2.061 61 Q HA -0.166 4.176 4.340 0.003 0.000 0.204 61 Q C 2.307 178.361 176.000 0.091 0.000 0.984 61 Q CA 1.501 57.334 55.803 0.049 0.000 0.846 61 Q CB -0.163 28.584 28.738 0.015 0.000 0.902 61 Q HN 0.380 8.650 8.270 -0.000 0.000 0.421 62 L N 0.138 121.420 121.223 0.099 0.000 2.093 62 L HA -0.199 4.143 4.340 0.003 0.000 0.208 62 L C 2.410 179.430 176.870 0.251 0.000 1.085 62 L CA 0.354 55.293 54.840 0.165 0.000 0.755 62 L CB -0.439 41.722 42.059 0.170 0.000 0.904 62 L HN 0.233 8.463 8.230 -0.000 0.000 0.435 63 L N 0.368 121.780 121.223 0.314 0.000 2.012 63 L HA -0.112 4.230 4.340 0.003 0.000 0.210 63 L C 2.349 179.351 176.870 0.220 0.000 1.073 63 L CA 2.260 57.269 54.840 0.282 0.000 0.748 63 L CB -1.251 40.989 42.059 0.301 0.000 0.891 63 L HN 0.151 8.381 8.230 -0.000 0.000 0.431 64 G N -1.227 107.702 108.800 0.215 0.000 2.418 64 G HA2 -0.284 3.678 3.960 0.003 0.000 0.217 64 G HA3 -0.284 3.678 3.960 0.003 0.000 0.217 64 G C 1.267 176.305 174.900 0.230 0.000 1.158 64 G CA 0.839 46.093 45.100 0.256 0.000 0.771 64 G HN 0.441 8.731 8.290 -0.000 0.000 0.545 65 D N 0.447 120.947 120.400 0.167 0.000 2.133 65 D HA -0.113 4.529 4.640 0.003 0.000 0.195 65 D C 2.658 179.037 176.300 0.131 0.000 0.997 65 D CA 1.104 55.186 54.000 0.136 0.000 0.840 65 D CB -0.251 40.616 40.800 0.113 0.000 0.947 65 D HN 0.418 8.788 8.370 -0.000 0.000 0.452 66 Q N -0.295 119.588 119.800 0.138 0.000 2.123 66 Q HA 0.018 4.360 4.340 0.003 0.000 0.199 66 Q C 2.504 178.549 176.000 0.074 0.000 0.966 66 Q CA 0.504 56.370 55.803 0.106 0.000 0.845 66 Q CB 0.011 28.818 28.738 0.115 0.000 0.907 66 Q HN 0.295 8.565 8.270 -0.000 0.000 0.439 67 L N -0.206 121.068 121.223 0.085 0.000 2.017 67 L HA -0.202 4.140 4.340 0.003 0.000 0.208 67 L C 2.325 179.183 176.870 -0.020 0.000 1.073 67 L CA 0.874 55.712 54.840 -0.003 0.000 0.745 67 L CB -0.666 41.370 42.059 -0.039 0.000 0.894 67 L HN 0.121 8.351 8.230 -0.000 0.000 0.432 68 V N 0.456 120.428 119.914 0.097 0.000 2.252 68 V HA -0.332 3.790 4.120 0.003 0.000 0.249 68 V C 2.369 178.510 176.094 0.077 0.000 1.056 68 V CA 2.134 64.512 62.300 0.130 0.000 1.022 68 V CB -0.389 31.551 31.823 0.196 0.000 0.641 68 V HN 0.316 8.506 8.190 -0.000 0.000 0.445 69 I N -0.587 120.025 120.570 0.069 0.000 2.208 69 I HA -0.289 3.883 4.170 0.003 0.000 0.245 69 I C 2.317 178.452 176.117 0.030 0.000 1.097 69 I CA 1.672 63.002 61.300 0.050 0.000 1.363 69 I CB -0.349 37.682 38.000 0.051 0.000 1.051 69 I HN 0.260 8.470 8.210 -0.000 0.000 0.413 70 L N 0.007 121.239 121.223 0.015 0.000 2.201 70 L HA -0.166 4.176 4.340 0.003 0.000 0.212 70 L C 2.152 179.012 176.870 -0.018 0.000 1.105 70 L CA 1.010 55.845 54.840 -0.008 0.000 0.775 70 L CB -0.233 41.812 42.059 -0.024 0.000 0.913 70 L HN 0.293 8.523 8.230 -0.000 0.000 0.440 71 L N -1.026 120.191 121.223 -0.010 0.000 2.591 71 L HA 0.049 4.391 4.340 0.003 0.000 0.228 71 L C 1.006 177.898 176.870 0.038 0.000 1.133 71 L CA -0.075 54.767 54.840 0.003 0.000 0.880 71 L CB -0.212 41.873 42.059 0.043 0.000 1.033 71 L HN 0.127 8.357 8.230 -0.000 0.000 0.450 72 R N 0.160 120.681 120.500 0.036 0.000 2.582 72 R HA 0.017 4.359 4.340 0.003 0.000 0.271 72 R C 0.942 177.255 176.300 0.022 0.000 1.078 72 R CA -0.265 55.859 56.100 0.040 0.000 1.127 72 R CB 0.830 31.154 30.300 0.040 0.000 1.038 72 R HN -0.113 8.157 8.270 -0.000 0.000 0.500 73 E N 0.323 120.537 120.200 0.023 0.000 2.204 73 E HA -0.073 4.279 4.350 0.003 0.000 0.194 73 E C -0.220 176.385 176.600 0.008 0.000 0.989 73 E CA 1.178 57.585 56.400 0.012 0.000 0.824 73 E CB 0.397 30.105 29.700 0.014 0.000 0.756 73 E HN 0.399 8.759 8.360 -0.000 0.000 0.477 74 T N 2.746 117.308 114.554 0.013 0.000 3.253 74 T HA 0.334 4.686 4.350 0.003 0.000 0.391 74 T C -2.585 172.123 174.700 0.013 0.000 1.527 74 T CA -1.435 60.671 62.100 0.011 0.000 1.268 74 T CB 1.200 70.075 68.868 0.012 0.000 1.126 74 T HN -0.020 8.220 8.240 -0.000 0.000 0.620 75 P HA 0.227 4.647 4.420 -0.000 0.000 0.271 75 P C -0.446 176.862 177.300 0.013 0.000 1.216 75 P CA -0.439 62.668 63.100 0.012 0.000 0.771 75 P CB 0.524 32.227 31.700 0.005 0.000 0.864 76 D N 1.955 122.366 120.400 0.018 0.000 2.441 76 D HA 0.189 4.831 4.640 0.003 0.000 0.221 76 D C 1.599 177.910 176.300 0.018 0.000 1.156 76 D CA -0.216 53.795 54.000 0.018 0.000 0.896 76 D CB -0.046 40.767 40.800 0.022 0.000 1.028 76 D HN 0.402 8.772 8.370 -0.000 0.000 0.509 77 G N 2.815 111.623 108.800 0.013 0.000 2.475 77 G HA2 -0.324 3.638 3.960 0.003 0.000 0.220 77 G HA3 -0.324 3.638 3.960 0.003 0.000 0.220 77 G C 1.239 176.149 174.900 0.017 0.000 1.125 77 G CA 0.666 45.773 45.100 0.012 0.000 0.755 77 G HN 0.530 8.820 8.290 -0.000 0.000 0.565 78 Q N -0.275 119.535 119.800 0.018 0.000 2.083 78 Q HA 0.103 4.445 4.340 0.003 0.000 0.198 78 Q C 3.071 179.087 176.000 0.027 0.000 0.969 78 Q CA 1.007 56.822 55.803 0.020 0.000 0.838 78 Q CB -0.183 28.566 28.738 0.018 0.000 0.900 78 Q HN 0.481 8.751 8.270 -0.000 0.000 0.436 79 A N 0.723 123.561 122.820 0.029 0.000 1.902 79 A HA -0.182 4.140 4.320 0.003 0.000 0.217 79 A C 2.012 179.623 177.584 0.045 0.000 1.181 79 A CA 1.011 53.070 52.037 0.037 0.000 0.623 79 A CB -0.675 18.347 19.000 0.037 0.000 0.818 79 A HN 0.348 8.498 8.150 -0.000 0.000 0.443 80 L N 0.274 121.523 121.223 0.042 0.000 2.013 80 L HA -0.235 4.107 4.340 0.003 0.000 0.212 80 L C 2.312 179.216 176.870 0.057 0.000 1.073 80 L CA 2.560 57.429 54.840 0.049 0.000 0.753 80 L CB -0.624 41.455 42.059 0.033 0.000 0.890 80 L HN 0.551 8.781 8.230 -0.000 0.000 0.432 81 E N -1.034 119.193 120.200 0.045 0.000 2.085 81 E HA -0.290 4.062 4.350 0.003 0.000 0.194 81 E C 2.331 178.969 176.600 0.062 0.000 0.994 81 E CA 1.366 57.795 56.400 0.049 0.000 0.801 81 E CB -0.247 29.474 29.700 0.034 0.000 0.743 81 E HN 0.432 8.792 8.360 -0.000 0.000 0.453 82 R N 0.638 121.171 120.500 0.055 0.000 2.081 82 R HA -0.129 4.212 4.340 0.003 0.000 0.235 82 R C 2.507 178.851 176.300 0.073 0.000 1.131 82 R CA 1.568 57.701 56.100 0.056 0.000 0.960 82 R CB -0.274 30.052 30.300 0.044 0.000 0.856 82 R HN 0.017 8.287 8.270 -0.000 0.000 0.436 83 S N 0.047 115.797 115.700 0.084 0.000 2.383 83 S HA -0.186 4.286 4.470 0.003 0.000 0.229 83 S C 1.824 176.519 174.600 0.158 0.000 1.030 83 S CA 1.476 59.742 58.200 0.111 0.000 1.002 83 S CB -0.042 63.226 63.200 0.114 0.000 0.829 83 S HN 0.485 8.795 8.310 -0.000 0.000 0.467 84 Q N 0.373 120.271 119.800 0.163 0.000 2.123 84 Q HA -0.009 4.333 4.340 0.003 0.000 0.199 84 Q C 2.026 178.150 176.000 0.207 0.000 0.966 84 Q CA 1.312 57.257 55.803 0.236 0.000 0.845 84 Q CB -0.202 28.655 28.738 0.199 0.000 0.907 84 Q HN 0.494 8.764 8.270 -0.000 0.000 0.439 85 N N 1.141 119.923 118.700 0.137 0.000 2.104 85 N HA -0.174 4.568 4.740 0.003 0.000 0.190 85 N C 1.274 176.841 175.510 0.096 0.000 1.024 85 N CA 1.220 54.333 53.050 0.106 0.000 0.853 85 N CB -0.372 38.159 38.487 0.072 0.000 1.008 85 N HN 0.240 8.620 8.380 -0.000 0.000 0.424 86 D N 0.072 120.526 120.400 0.090 0.000 2.106 86 D HA -0.165 4.477 4.640 0.003 0.000 0.191 86 D C 1.794 178.123 176.300 0.048 0.000 0.997 86 D CA 0.758 54.794 54.000 0.059 0.000 0.834 86 D CB -0.278 40.557 40.800 0.058 0.000 0.956 86 D HN 0.205 8.575 8.370 -0.000 0.000 0.448 87 F N 1.706 121.599 119.950 -0.096 0.000 2.095 87 F HA -0.187 4.340 4.527 0.001 0.000 0.298 87 F C 2.633 178.297 175.800 -0.226 0.000 1.104 87 F CA 1.404 59.262 58.000 -0.235 0.000 1.232 87 F CB 0.083 38.788 39.000 -0.492 0.000 0.987 87 F HN -0.187 8.113 8.300 -0.000 0.000 0.475 88 R N -0.279 120.332 120.500 0.185 0.000 2.081 88 R HA -0.170 4.172 4.340 0.003 0.000 0.235 88 R C 2.281 178.610 176.300 0.049 0.000 1.131 88 R CA 1.436 57.624 56.100 0.147 0.000 0.960 88 R CB -0.411 29.988 30.300 0.165 0.000 0.856 88 R HN 0.159 8.429 8.270 -0.000 0.000 0.436 89 R N 0.335 120.852 120.500 0.028 0.000 2.115 89 R HA -0.166 4.176 4.340 0.003 0.000 0.239 89 R C 2.213 178.486 176.300 -0.045 0.000 1.133 89 R CA 1.792 57.891 56.100 -0.003 0.000 0.935 89 R CB -0.818 29.480 30.300 -0.002 0.000 0.853 89 R HN 0.038 8.308 8.270 -0.000 0.000 0.433 90 V N 0.622 120.476 119.914 -0.100 0.000 2.295 90 V HA -0.231 3.891 4.120 0.003 0.000 0.246 90 V C 2.175 178.169 176.094 -0.167 0.000 1.049 90 V CA 1.746 63.952 62.300 -0.157 0.000 1.024 90 V CB -0.609 31.061 31.823 -0.255 0.000 0.648 90 V HN 0.292 8.482 8.190 -0.000 0.000 0.447 91 L N 0.193 121.296 121.223 -0.200 0.000 2.012 91 L HA -0.150 4.192 4.340 0.003 0.000 0.210 91 L C 2.504 179.349 176.870 -0.042 0.000 1.073 91 L CA 1.995 56.756 54.840 -0.132 0.000 0.748 91 L CB -0.825 41.207 42.059 -0.045 0.000 0.891 91 L HN 0.286 8.516 8.230 -0.000 0.000 0.431 92 E N -0.718 119.474 120.200 -0.014 0.000 2.106 92 E HA -0.183 4.169 4.350 0.003 0.000 0.192 92 E C 2.186 178.784 176.600 -0.002 0.000 0.984 92 E CA 0.753 57.158 56.400 0.008 0.000 0.806 92 E CB -0.260 29.454 29.700 0.022 0.000 0.750 92 E HN 0.578 8.938 8.360 -0.000 0.000 0.458 93 Q N -0.010 119.780 119.800 -0.018 0.000 2.096 93 Q HA -0.099 4.243 4.340 0.003 0.000 0.204 93 Q C 2.250 178.241 176.000 -0.015 0.000 0.982 93 Q CA 1.522 57.314 55.803 -0.017 0.000 0.850 93 Q CB -0.712 28.008 28.738 -0.029 0.000 0.901 93 Q HN 0.369 8.639 8.270 -0.000 0.000 0.422 94 G N 0.882 109.663 108.800 -0.031 0.000 2.440 94 G HA2 -0.289 3.673 3.960 0.003 0.000 0.218 94 G HA3 -0.289 3.673 3.960 0.003 0.000 0.218 94 G C 1.576 176.483 174.900 0.011 0.000 1.154 94 G CA 0.763 45.852 45.100 -0.020 0.000 0.767 94 G HN 0.295 8.585 8.290 -0.000 0.000 0.552 95 R N 0.393 120.900 120.500 0.011 0.000 2.075 95 R HA 0.113 4.454 4.340 0.003 0.000 0.232 95 R C 3.016 179.333 176.300 0.027 0.000 1.126 95 R CA 0.998 57.112 56.100 0.024 0.000 0.963 95 R CB -0.353 29.962 30.300 0.026 0.000 0.858 95 R HN 0.339 8.609 8.270 -0.000 0.000 0.435 96 A N 1.196 124.030 122.820 0.023 0.000 1.972 96 A HA -0.136 4.186 4.320 0.003 0.000 0.219 96 A C 1.758 179.363 177.584 0.035 0.000 1.169 96 A CA 1.196 53.248 52.037 0.024 0.000 0.635 96 A CB -0.411 18.599 19.000 0.018 0.000 0.810 96 A HN 0.275 8.425 8.150 -0.000 0.000 0.446 97 N N -0.342 118.389 118.700 0.051 0.000 2.467 97 N HA -0.029 4.713 4.740 0.003 0.000 0.184 97 N C -0.381 175.214 175.510 0.142 0.000 1.106 97 N CA 0.324 53.436 53.050 0.103 0.000 0.892 97 N CB 0.058 38.604 38.487 0.097 0.000 0.969 97 N HN 0.265 8.645 8.380 -0.000 0.000 0.454 98 T N 0.365 114.964 114.554 0.076 0.000 2.761 98 T HA 0.065 4.417 4.350 0.003 0.000 0.296 98 T C 1.414 176.111 174.700 -0.005 0.000 0.934 98 T CA -0.080 62.050 62.100 0.051 0.000 1.091 98 T CB 1.981 70.873 68.868 0.041 0.000 0.896 98 T HN -0.063 8.177 8.240 -0.000 0.000 0.515 99 V N 2.389 122.264 119.914 -0.065 0.000 3.085 99 V HA 0.207 4.329 4.120 0.003 0.000 0.245 99 V C 0.699 176.759 176.094 -0.057 0.000 1.114 99 V CA 0.558 62.801 62.300 -0.095 0.000 1.108 99 V CB 0.177 31.878 31.823 -0.203 0.000 0.798 99 V HN 0.814 9.004 8.190 -0.000 0.000 0.471 100 D N 0.366 120.744 120.400 -0.036 0.000 2.198 100 D HA 0.167 4.809 4.640 0.003 0.000 0.245 100 D C 1.287 177.592 176.300 0.008 0.000 1.079 100 D CA 0.655 54.650 54.000 -0.008 0.000 0.854 100 D CB 2.246 43.059 40.800 0.021 0.000 1.148 100 D HN 0.447 8.817 8.370 -0.000 0.000 0.456 101 S N 3.016 118.721 115.700 0.007 0.000 2.399 101 S HA -0.174 4.298 4.470 0.003 0.000 0.231 101 S C 1.973 176.584 174.600 0.017 0.000 1.022 101 S CA 0.927 59.133 58.200 0.011 0.000 0.983 101 S CB -0.184 63.021 63.200 0.008 0.000 0.803 101 S HN 0.533 8.843 8.310 -0.000 0.000 0.480 102 A N 1.756 124.588 122.820 0.020 0.000 1.877 102 A HA -0.070 4.251 4.320 0.003 0.000 0.216 102 A C 2.195 179.797 177.584 0.029 0.000 1.186 102 A CA 1.547 53.597 52.037 0.022 0.000 0.620 102 A CB -0.855 18.158 19.000 0.021 0.000 0.822 102 A HN 0.597 8.747 8.150 -0.000 0.000 0.443 103 E N -1.064 119.160 120.200 0.039 0.000 2.077 103 E HA -0.270 4.082 4.350 0.003 0.000 0.193 103 E C 2.262 178.885 176.600 0.038 0.000 0.989 103 E CA 1.467 57.895 56.400 0.048 0.000 0.800 103 E CB -0.093 29.647 29.700 0.066 0.000 0.746 103 E HN 0.652 9.012 8.360 -0.000 0.000 0.452 104 Q N 0.307 120.125 119.800 0.031 0.000 2.045 104 Q HA -0.196 4.146 4.340 0.003 0.000 0.206 104 Q C 1.891 177.910 176.000 0.030 0.000 0.991 104 Q CA 2.181 58.001 55.803 0.028 0.000 0.851 104 Q CB -0.391 28.360 28.738 0.021 0.000 0.911 104 Q HN 0.297 8.567 8.270 -0.000 0.000 0.418 105 A N 0.028 122.864 122.820 0.028 0.000 1.902 105 A HA -0.055 4.267 4.320 0.003 0.000 0.217 105 A C 2.268 179.873 177.584 0.034 0.000 1.181 105 A CA 1.835 53.889 52.037 0.028 0.000 0.623 105 A CB -1.163 17.851 19.000 0.023 0.000 0.818 105 A HN 0.525 8.675 8.150 -0.000 0.000 0.443 106 A N -0.236 122.604 122.820 0.033 0.000 1.902 106 A HA -0.041 4.281 4.320 0.003 0.000 0.217 106 A C 2.170 179.782 177.584 0.047 0.000 1.181 106 A CA 1.534 53.594 52.037 0.037 0.000 0.623 106 A CB -0.582 18.437 19.000 0.031 0.000 0.818 106 A HN 0.472 8.622 8.150 -0.000 0.000 0.443 107 L N -0.648 120.602 121.223 0.044 0.000 2.109 107 L HA -0.150 4.192 4.340 0.003 0.000 0.207 107 L C 2.058 178.967 176.870 0.066 0.000 1.086 107 L CA 1.193 56.063 54.840 0.050 0.000 0.760 107 L CB -0.688 41.392 42.059 0.036 0.000 0.910 107 L HN 0.271 8.501 8.230 -0.000 0.000 0.437 108 D N 0.438 120.872 120.400 0.057 0.000 2.123 108 D HA -0.166 4.476 4.640 0.003 0.000 0.196 108 D C 2.148 178.490 176.300 0.070 0.000 0.992 108 D CA 1.575 55.611 54.000 0.061 0.000 0.833 108 D CB -0.468 40.359 40.800 0.046 0.000 0.954 108 D HN 0.333 8.703 8.370 -0.000 0.000 0.455 109 G N 0.476 109.315 108.800 0.064 0.000 2.440 109 G HA2 -0.216 3.746 3.960 0.003 0.000 0.218 109 G HA3 -0.216 3.746 3.960 0.003 0.000 0.218 109 G C 1.843 176.799 174.900 0.094 0.000 1.154 109 G CA 0.825 45.965 45.100 0.067 0.000 0.767 109 G HN 0.260 8.550 8.290 -0.000 0.000 0.552 110 V N 0.530 120.512 119.914 0.114 0.000 2.379 110 V HA -0.101 4.021 4.120 0.003 0.000 0.245 110 V C 2.752 178.980 176.094 0.222 0.000 1.044 110 V CA 1.953 64.358 62.300 0.175 0.000 1.036 110 V CB -0.439 31.495 31.823 0.185 0.000 0.664 110 V HN 0.412 8.602 8.190 -0.000 0.000 0.453 111 R N 0.315 120.927 120.500 0.186 0.000 2.094 111 R HA -0.233 4.109 4.340 0.003 0.000 0.239 111 R C 2.050 178.449 176.300 0.166 0.000 1.137 111 R CA 2.454 58.672 56.100 0.197 0.000 0.943 111 R CB -0.489 29.892 30.300 0.136 0.000 0.850 111 R HN 0.486 8.756 8.270 -0.000 0.000 0.433 112 D N 0.155 120.623 120.400 0.113 0.000 2.116 112 D HA -0.167 4.474 4.640 0.003 0.000 0.193 112 D C 1.720 178.063 176.300 0.071 0.000 0.998 112 D CA 1.784 55.831 54.000 0.078 0.000 0.836 112 D CB -0.337 40.499 40.800 0.059 0.000 0.951 112 D HN 0.453 8.823 8.370 -0.000 0.000 0.449 113 A N -0.483 122.391 122.820 0.090 0.000 1.968 113 A HA -0.169 4.153 4.320 0.003 0.000 0.217 113 A C 2.130 179.738 177.584 0.040 0.000 1.169 113 A CA 0.933 53.010 52.037 0.067 0.000 0.638 113 A CB -0.800 18.250 19.000 0.084 0.000 0.812 113 A HN 0.303 8.453 8.150 -0.000 0.000 0.446 114 Y N 0.470 120.750 120.300 -0.033 0.000 2.184 114 Y HA -0.084 4.467 4.550 0.002 0.000 0.290 114 Y C 1.981 177.811 175.900 -0.117 0.000 1.129 114 Y CA 1.491 59.497 58.100 -0.156 0.000 1.144 114 Y CB -0.258 38.047 38.460 -0.258 0.000 0.995 114 Y HN 0.204 8.484 8.280 -0.000 0.000 0.513 115 L N -0.212 120.976 121.223 -0.057 0.000 2.043 115 L HA -0.314 4.028 4.340 0.003 0.000 0.212 115 L C 2.631 179.406 176.870 -0.160 0.000 1.075 115 L CA 1.529 56.309 54.840 -0.100 0.000 0.752 115 L CB -0.696 41.363 42.059 -0.000 0.000 0.891 115 L HN 0.295 8.525 8.230 -0.000 0.000 0.432 116 Q N -0.275 119.468 119.800 -0.095 0.000 2.030 116 Q HA -0.257 4.085 4.340 0.003 0.000 0.204 116 Q C 2.297 178.274 176.000 -0.039 0.000 0.986 116 Q CA 1.811 57.594 55.803 -0.034 0.000 0.843 116 Q CB -0.505 28.248 28.738 0.026 0.000 0.904 116 Q HN 0.375 8.645 8.270 -0.000 0.000 0.420 117 L N 1.047 122.167 121.223 -0.171 0.000 2.046 117 L HA -0.198 4.144 4.340 0.003 0.000 0.208 117 L C 2.471 179.154 176.870 -0.311 0.000 1.077 117 L CA 1.845 56.555 54.840 -0.217 0.000 0.747 117 L CB -0.541 41.326 42.059 -0.320 0.000 0.896 117 L HN 0.265 8.495 8.230 -0.000 0.000 0.432 118 Q N -0.970 118.507 119.800 -0.538 0.000 2.135 118 Q HA -0.222 4.120 4.340 0.003 0.000 0.204 118 Q C 2.065 177.924 176.000 -0.235 0.000 0.981 118 Q CA 1.592 57.145 55.803 -0.418 0.000 0.856 118 Q CB -0.153 28.326 28.738 -0.431 0.000 0.902 118 Q HN 0.681 8.951 8.270 -0.000 0.000 0.425 119 A N -0.358 122.320 122.820 -0.236 0.000 2.015 119 A HA -0.149 4.173 4.320 0.003 0.000 0.219 119 A C 1.408 178.785 177.584 -0.345 0.000 1.163 119 A CA 1.104 52.974 52.037 -0.278 0.000 0.646 119 A CB -0.374 18.427 19.000 -0.332 0.000 0.806 119 A HN 0.445 8.595 8.150 -0.000 0.000 0.448 120 H N -1.645 117.355 119.070 -0.116 0.000 2.575 120 H HA 0.074 4.632 4.556 0.003 0.000 0.267 120 H C 1.786 177.060 175.328 -0.090 0.000 0.966 120 H CA 0.936 56.929 56.048 -0.091 0.000 1.165 120 H CB 0.013 29.722 29.762 -0.088 0.000 1.433 120 H HN 0.389 8.669 8.280 -0.000 0.000 0.544 121 T N 2.116 116.654 114.554 -0.028 0.000 2.684 121 T HA -0.085 4.267 4.350 0.003 0.000 0.267 121 T C -0.577 174.105 174.700 -0.031 0.000 1.036 121 T CA 1.304 63.378 62.100 -0.044 0.000 1.148 121 T CB -0.699 68.120 68.868 -0.082 0.000 0.863 121 T HN 0.385 8.625 8.240 -0.000 0.000 0.436 122 P HA 0.129 4.549 4.420 -0.000 0.000 0.219 122 P C 1.127 178.415 177.300 -0.021 0.000 1.150 122 P CA 0.773 63.853 63.100 -0.032 0.000 0.814 122 P CB -0.202 31.472 31.700 -0.043 0.000 0.787 123 A N -1.105 121.707 122.820 -0.014 0.000 2.272 123 A HA -0.036 4.286 4.320 0.003 0.000 0.213 123 A C 1.032 178.611 177.584 -0.008 0.000 1.183 123 A CA 0.909 52.943 52.037 -0.005 0.000 0.719 123 A CB -1.187 17.823 19.000 0.016 0.000 0.771 123 A HN 0.153 8.303 8.150 -0.000 0.000 0.484 133 D N 0.647 121.094 120.400 0.078 0.000 2.351 133 D HA -0.063 4.579 4.640 0.003 0.000 0.216 133 D C 2.048 178.409 176.300 0.102 0.000 0.968 133 D CA 2.164 56.215 54.000 0.086 0.000 0.899 133 D CB -0.040 40.793 40.800 0.056 0.000 0.907 133 D HN 0.816 9.186 8.370 -0.000 0.000 0.514 134 G N 0.014 108.877 108.800 0.105 0.000 2.402 134 G HA2 -0.284 3.678 3.960 0.003 0.000 0.216 134 G HA3 -0.284 3.678 3.960 0.003 0.000 0.216 134 G C 1.471 176.448 174.900 0.128 0.000 1.162 134 G CA 0.179 45.337 45.100 0.096 0.000 0.777 134 G HN 0.303 8.593 8.290 -0.000 0.000 0.539 135 F N 1.749 121.723 119.950 0.040 0.000 2.126 135 F HA -0.124 4.404 4.527 0.002 0.000 0.299 135 F C 2.934 178.790 175.800 0.095 0.000 1.096 135 F CA 1.769 59.805 58.000 0.060 0.000 1.255 135 F CB -0.180 38.839 39.000 0.033 0.000 0.997 135 F HN 0.214 8.514 8.300 -0.000 0.000 0.479 136 S N 0.051 115.907 115.700 0.260 0.000 2.356 136 S HA -0.230 4.242 4.470 0.003 0.000 0.223 136 S C 1.950 176.624 174.600 0.124 0.000 1.032 136 S CA 1.740 60.058 58.200 0.197 0.000 1.005 136 S CB -0.546 62.745 63.200 0.152 0.000 0.867 136 S HN 0.651 8.961 8.310 -0.000 0.000 0.449 137 E N 1.078 121.321 120.200 0.072 0.000 2.107 137 E HA -0.012 4.340 4.350 0.003 0.000 0.191 137 E C 2.373 178.965 176.600 -0.014 0.000 0.982 137 E CA 0.964 57.386 56.400 0.036 0.000 0.809 137 E CB -0.383 29.335 29.700 0.029 0.000 0.756 137 E HN 0.622 8.982 8.360 -0.000 0.000 0.459 138 A N 1.396 124.180 122.820 -0.060 0.000 1.969 138 A HA -0.122 4.200 4.320 0.003 0.000 0.218 138 A C 1.946 179.416 177.584 -0.190 0.000 1.169 138 A CA 0.817 52.777 52.037 -0.127 0.000 0.635 138 A CB -0.684 18.224 19.000 -0.153 0.000 0.810 138 A HN 0.331 8.481 8.150 -0.000 0.000 0.445 139 F N 1.231 120.943 119.950 -0.396 0.000 2.206 139 F HA -0.129 4.399 4.527 0.002 0.000 0.298 139 F C 1.926 177.636 175.800 -0.150 0.000 1.090 139 F CA 1.738 59.525 58.000 -0.355 0.000 1.323 139 F CB -0.212 38.558 39.000 -0.383 0.000 1.028 139 F HN 0.311 8.611 8.300 -0.000 0.000 0.492 140 N N 0.627 119.323 118.700 -0.008 0.000 2.084 140 N HA -0.109 4.633 4.740 0.003 0.000 0.190 140 N C 2.147 177.572 175.510 -0.141 0.000 1.030 140 N CA 1.864 54.886 53.050 -0.048 0.000 0.849 140 N CB -1.022 37.495 38.487 0.048 0.000 1.012 140 N HN 0.369 8.749 8.380 -0.000 0.000 0.423 141 G N 0.654 109.383 108.800 -0.119 0.000 2.446 141 G HA2 -0.225 3.737 3.960 0.003 0.000 0.217 141 G HA3 -0.225 3.737 3.960 0.003 0.000 0.217 141 G C 1.482 176.287 174.900 -0.157 0.000 1.168 141 G CA 0.999 46.031 45.100 -0.113 0.000 0.771 141 G HN 0.365 8.655 8.290 -0.000 0.000 0.551 142 L N 1.699 122.791 121.223 -0.219 0.000 2.017 142 L HA -0.058 4.284 4.340 0.003 0.000 0.208 142 L C 2.958 179.665 176.870 -0.273 0.000 1.073 142 L CA 2.522 57.223 54.840 -0.232 0.000 0.745 142 L CB -0.662 41.245 42.059 -0.255 0.000 0.894 142 L HN 0.418 8.648 8.230 -0.000 0.000 0.432 143 R N -0.608 119.629 120.500 -0.437 0.000 2.152 143 R HA -0.112 4.230 4.340 0.003 0.000 0.232 143 R C 1.990 178.174 176.300 -0.192 0.000 1.117 143 R CA 1.821 57.698 56.100 -0.372 0.000 0.981 143 R CB -1.369 28.599 30.300 -0.552 0.000 0.870 143 R HN 0.430 8.700 8.270 -0.000 0.000 0.451 144 L N 0.093 121.220 121.223 -0.160 0.000 2.027 144 L HA -0.027 4.315 4.340 0.003 0.000 0.206 144 L C 2.542 179.366 176.870 -0.077 0.000 1.074 144 L CA 1.180 55.965 54.840 -0.092 0.000 0.745 144 L CB -0.375 41.642 42.059 -0.071 0.000 0.898 144 L HN 0.160 8.390 8.230 -0.000 0.000 0.433 145 R N 0.225 120.673 120.500 -0.087 0.000 2.081 145 R HA -0.103 4.239 4.340 0.003 0.000 0.235 145 R C 2.205 178.468 176.300 -0.060 0.000 1.131 145 R CA 1.256 57.316 56.100 -0.066 0.000 0.960 145 R CB -0.915 29.345 30.300 -0.067 0.000 0.856 145 R HN 0.385 8.655 8.270 -0.000 0.000 0.436 146 L N 0.934 122.110 121.223 -0.078 0.000 2.046 146 L HA -0.194 4.148 4.340 0.003 0.000 0.208 146 L C 2.669 179.512 176.870 -0.045 0.000 1.077 146 L CA 1.390 56.194 54.840 -0.061 0.000 0.747 146 L CB -0.480 41.534 42.059 -0.076 0.000 0.896 146 L HN 0.220 8.450 8.230 -0.000 0.000 0.432 147 Q N -0.143 119.627 119.800 -0.049 0.000 2.096 147 Q HA -0.240 4.102 4.340 0.003 0.000 0.204 147 Q C 1.849 177.835 176.000 -0.023 0.000 0.982 147 Q CA 1.732 57.516 55.803 -0.031 0.000 0.850 147 Q CB -0.183 28.537 28.738 -0.030 0.000 0.901 147 Q HN 0.456 8.726 8.270 -0.000 0.000 0.422 148 D N 0.647 121.030 120.400 -0.028 0.000 2.106 148 D HA -0.183 4.459 4.640 0.003 0.000 0.191 148 D C 1.779 178.069 176.300 -0.017 0.000 0.997 148 D CA 0.845 54.831 54.000 -0.022 0.000 0.834 148 D CB -0.310 40.474 40.800 -0.027 0.000 0.956 148 D HN 0.079 8.449 8.370 -0.000 0.000 0.448 149 L N 0.779 121.990 121.223 -0.020 0.000 2.013 149 L HA -0.209 4.133 4.340 0.003 0.000 0.212 149 L C 2.205 179.071 176.870 -0.007 0.000 1.073 149 L CA 1.893 56.724 54.840 -0.015 0.000 0.753 149 L CB -0.743 41.306 42.059 -0.018 0.000 0.890 149 L HN 0.057 8.287 8.230 -0.000 0.000 0.432 150 Q N -1.452 118.344 119.800 -0.007 0.000 2.123 150 Q HA -0.208 4.134 4.340 0.003 0.000 0.199 150 Q C 2.179 178.184 176.000 0.008 0.000 0.966 150 Q CA 1.462 57.265 55.803 0.000 0.000 0.845 150 Q CB -0.020 28.718 28.738 -0.001 0.000 0.907 150 Q HN 0.675 8.945 8.270 -0.000 0.000 0.439 151 Q N -0.204 119.600 119.800 0.007 0.000 2.119 151 Q HA -0.139 4.203 4.340 0.003 0.000 0.201 151 Q C 2.135 178.144 176.000 0.016 0.000 0.972 151 Q CA 0.720 56.532 55.803 0.015 0.000 0.847 151 Q CB 0.038 28.781 28.738 0.008 0.000 0.903 151 Q HN 0.352 8.622 8.270 -0.000 0.000 0.433 152 L N 0.478 121.705 121.223 0.006 0.000 1.989 152 L HA -0.203 4.138 4.340 0.003 0.000 0.211 152 L C 2.352 179.228 176.870 0.011 0.000 1.071 152 L CA 2.060 56.902 54.840 0.005 0.000 0.749 152 L CB -1.328 40.730 42.059 -0.002 0.000 0.890 152 L HN 0.224 8.454 8.230 -0.000 0.000 0.431 153 A N -0.902 121.924 122.820 0.011 0.000 1.969 153 A HA -0.185 4.137 4.320 0.003 0.000 0.218 153 A C 2.351 179.951 177.584 0.028 0.000 1.169 153 A CA 1.202 53.247 52.037 0.015 0.000 0.635 153 A CB -0.524 18.481 19.000 0.009 0.000 0.810 153 A HN 0.415 8.565 8.150 -0.000 0.000 0.445 154 L N -0.830 120.415 121.223 0.038 0.000 2.056 154 L HA -0.150 4.191 4.340 0.003 0.000 0.207 154 L C 2.941 179.865 176.870 0.091 0.000 1.078 154 L CA 1.071 55.954 54.840 0.072 0.000 0.749 154 L CB -0.292 41.818 42.059 0.084 0.000 0.901 154 L HN 0.419 8.649 8.230 -0.000 0.000 0.433 155 A N -0.476 122.377 122.820 0.054 0.000 2.070 155 A HA -0.104 4.218 4.320 0.003 0.000 0.220 155 A C 2.194 179.794 177.584 0.026 0.000 1.159 155 A CA 1.335 53.389 52.037 0.030 0.000 0.656 155 A CB -0.988 18.015 19.000 0.005 0.000 0.800 155 A HN 0.488 8.638 8.150 -0.000 0.000 0.453 156 G N -0.575 108.243 108.800 0.030 0.000 2.598 156 G HA2 0.203 4.165 3.960 0.003 0.000 0.215 156 G HA3 0.203 4.165 3.960 0.003 0.000 0.215 156 G C 0.694 175.614 174.900 0.034 0.000 1.131 156 G CA 0.614 45.728 45.100 0.023 0.000 0.785 156 G HN 0.498 8.788 8.290 -0.000 0.000 0.539 157 I N 0.000 120.605 120.570 0.058 0.000 2.984 157 I HA 0.000 4.172 4.170 0.003 0.000 0.288 157 I CA 0.000 61.345 61.300 0.076 0.000 1.566 157 I CB 0.000 38.047 38.000 0.078 0.000 1.214 157 I HN 0.000 8.210 8.210 -0.000 0.000 0.494