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 2adn_1_B DATA FIRST_RESID 101 DATA SEQUENCE MKQRITVTVD SDSYQLLKAY DVNISGLVST TMQNEARRLR AERWKVENQE DATA SEQUENCE GMVEVARFIE MNGSFADENK DW 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 101 M HA 0.000 4.478 4.480 -0.004 0.000 0.000 101 M C 0.000 176.297 176.300 -0.005 0.000 0.000 101 M CA 0.000 55.297 55.300 -0.005 0.000 0.000 101 M CB 0.000 32.597 32.600 -0.005 0.000 0.000 102 K N 0.834 121.230 120.400 -0.006 0.000 2.536 102 K HA 0.349 4.665 4.320 -0.007 0.000 0.269 102 K C -1.591 175.004 176.600 -0.009 0.000 0.965 102 K CA -0.358 55.924 56.287 -0.008 0.000 0.860 102 K CB 1.986 34.481 32.500 -0.008 0.000 1.423 102 K HN 0.006 8.252 8.250 -0.007 0.000 0.438 103 Q N 1.102 120.895 119.800 -0.011 0.000 2.327 103 Q HA 0.170 4.502 4.340 -0.013 0.000 0.270 103 Q C -0.696 175.294 176.000 -0.017 0.000 1.022 103 Q CA -0.073 55.722 55.803 -0.013 0.000 0.773 103 Q CB 1.358 30.089 28.738 -0.011 0.000 1.251 103 Q HN 0.281 8.545 8.270 -0.010 0.000 0.457 104 R N 6.914 127.402 120.500 -0.020 0.000 2.235 104 R HA 0.131 4.455 4.340 -0.027 0.000 0.338 104 R C -0.291 175.990 176.300 -0.032 0.000 1.087 104 R CA -0.419 55.665 56.100 -0.026 0.000 0.948 104 R CB 0.156 30.440 30.300 -0.027 0.000 1.099 104 R HN 0.436 8.695 8.270 -0.018 0.000 0.483 105 I N 6.229 126.778 120.570 -0.036 0.000 2.291 105 I HA 0.203 4.351 4.170 -0.038 0.000 0.292 105 I C -0.885 175.195 176.117 -0.062 0.000 1.064 105 I CA -0.185 61.090 61.300 -0.042 0.000 1.269 105 I CB 0.293 38.272 38.000 -0.036 0.000 1.418 105 I HN 0.120 8.310 8.210 -0.034 0.000 0.485 106 T N 8.150 122.665 114.554 -0.066 0.000 2.821 106 T HA 0.306 4.587 4.350 -0.114 0.000 0.307 106 T C -0.169 174.472 174.700 -0.099 0.000 1.034 106 T CA -0.843 61.202 62.100 -0.091 0.000 0.953 106 T CB 0.968 69.790 68.868 -0.077 0.000 0.968 106 T HN 0.264 8.471 8.240 -0.054 0.000 0.462 107 V N 9.101 128.932 119.914 -0.139 0.000 2.218 107 V HA 0.266 4.330 4.120 -0.094 0.000 0.261 107 V C -1.161 174.832 176.094 -0.168 0.000 1.142 107 V CA -2.026 60.194 62.300 -0.134 0.000 0.965 107 V CB 0.330 32.076 31.823 -0.129 0.000 1.190 107 V HN 0.626 8.712 8.190 -0.174 0.000 0.478 108 T N 10.282 124.764 114.554 -0.120 0.000 2.833 108 T HA -0.177 4.090 4.350 -0.138 0.000 0.254 108 T C -0.317 174.335 174.700 -0.079 0.000 0.972 108 T CA 1.858 63.894 62.100 -0.105 0.000 1.246 108 T CB -0.451 68.377 68.868 -0.066 0.000 0.949 108 T HN 0.049 8.233 8.240 -0.094 0.000 0.567 109 V N 7.549 127.405 119.914 -0.096 0.000 2.458 109 V HA 0.063 4.436 4.120 -0.003 -0.255 0.180 109 V C 1.266 177.386 176.094 0.044 0.000 1.083 109 V CA -0.363 61.941 62.300 0.007 0.000 1.279 109 V CB 0.774 32.680 31.823 0.139 0.000 0.803 109 V HN 0.075 8.146 8.190 -0.194 0.002 0.469 110 D N -3.940 116.527 120.400 0.113 0.000 3.031 110 D HA -0.337 4.507 4.640 0.074 -0.159 0.180 110 D C -0.683 175.633 176.300 0.027 0.000 1.571 110 D CA 2.603 56.641 54.000 0.062 0.000 2.057 110 D CB -1.306 39.514 40.800 0.032 0.000 1.356 110 D HN 0.527 9.041 8.370 0.240 0.000 0.442 111 S N 0.643 116.355 115.700 0.019 0.000 2.506 111 S HA 0.039 4.505 4.470 -0.006 0.000 0.230 111 S C 0.059 174.657 174.600 -0.003 0.000 1.066 111 S CA 1.482 59.682 58.200 0.001 0.000 0.940 111 S CB 1.727 64.924 63.200 -0.005 0.000 0.818 111 S HN -0.074 8.086 8.310 0.023 0.164 0.518 112 D N 1.359 121.766 120.400 0.011 0.000 2.369 112 D HA 0.043 4.673 4.640 -0.017 0.000 0.241 112 D C 0.325 176.632 176.300 0.012 0.000 1.271 112 D CA 0.560 54.564 54.000 0.006 0.000 0.942 112 D CB 0.798 41.606 40.800 0.014 0.000 1.129 112 D HN -0.303 7.988 8.370 0.020 0.091 0.476 113 S N -0.171 115.522 115.700 -0.012 0.000 2.474 113 S HA -0.273 4.155 4.470 -0.069 0.000 0.235 113 S C 0.861 175.429 174.600 -0.053 0.000 0.997 113 S CA 2.441 60.613 58.200 -0.046 0.000 0.949 113 S CB -0.167 62.995 63.200 -0.062 0.000 0.766 113 S HN 0.282 8.578 8.310 -0.023 0.000 0.517 114 Y N 2.319 122.569 120.300 -0.084 0.000 2.062 114 Y HA -0.551 3.954 4.550 -0.075 0.000 0.276 114 Y C 0.886 176.721 175.900 -0.108 0.000 1.189 114 Y CA 3.275 61.325 58.100 -0.083 0.000 1.130 114 Y CB -0.577 37.842 38.460 -0.068 0.000 0.959 114 Y HN -0.226 8.100 8.280 0.152 0.045 0.499 115 Q N -2.660 116.816 119.800 -0.539 0.000 2.152 115 Q HA -0.467 3.248 4.340 -1.042 0.000 0.206 115 Q C 2.477 178.130 176.000 -0.578 0.000 0.985 115 Q CA 3.083 58.509 55.803 -0.629 0.000 0.863 115 Q CB -0.541 28.080 28.738 -0.195 0.000 0.904 115 Q HN -0.046 8.243 8.270 0.032 0.000 0.422 116 L N -1.401 119.566 121.223 -0.428 0.000 2.079 116 L HA -0.330 3.656 4.340 -0.591 0.000 0.210 116 L C 2.091 178.618 176.870 -0.572 0.000 1.081 116 L CA 2.794 57.354 54.840 -0.467 0.000 0.752 116 L CB -0.206 41.719 42.059 -0.224 0.000 0.896 116 L HN -0.163 7.758 8.230 -0.303 0.127 0.433 117 L N -3.677 117.294 121.223 -0.420 0.000 2.095 117 L HA -0.173 4.051 4.340 -0.193 0.000 0.204 117 L C 2.206 178.869 176.870 -0.346 0.000 1.080 117 L CA 2.572 57.234 54.840 -0.298 0.000 0.759 117 L CB -0.586 41.359 42.059 -0.190 0.000 0.914 117 L HN -0.309 7.561 8.230 -0.408 0.115 0.439 118 K N -0.619 119.472 120.400 -0.515 0.000 2.217 118 K HA -0.214 4.107 4.320 -0.241 -0.145 0.202 118 K C 2.180 178.577 176.600 -0.337 0.000 1.051 118 K CA 2.580 58.627 56.287 -0.400 0.000 0.952 118 K CB -0.569 31.612 32.500 -0.531 0.000 0.736 118 K HN -0.253 7.560 8.250 -0.729 0.000 0.453 119 A N -2.118 120.390 122.820 -0.520 0.000 2.019 119 A HA -0.150 4.231 4.320 -0.284 -0.231 0.219 119 A C -0.257 177.155 177.584 -0.288 0.000 1.164 119 A CA 2.285 54.008 52.037 -0.523 0.000 0.644 119 A CB 0.138 18.614 19.000 -0.874 0.000 0.805 119 A HN 0.456 8.085 8.150 -0.644 0.135 0.449 120 Y N -8.423 111.826 120.300 -0.085 0.000 2.738 120 Y HA 0.223 4.753 4.550 -0.034 0.000 0.249 120 Y C -1.031 174.839 175.900 -0.051 0.000 1.157 120 Y CA -3.348 54.719 58.100 -0.056 0.000 1.189 120 Y CB 0.044 38.468 38.460 -0.060 0.000 1.262 120 Y HN -0.802 7.053 8.280 -0.457 0.151 0.554 121 D N -0.849 119.556 120.400 0.008 0.000 3.706 121 D HA -0.067 4.585 4.640 0.020 0.000 0.189 121 D C -1.125 175.148 176.300 -0.046 0.000 1.335 121 D CA 0.966 54.965 54.000 -0.001 0.000 1.472 121 D CB 0.422 41.232 40.800 0.016 0.000 1.083 121 D HN -0.749 7.430 8.370 -0.076 0.145 0.828 122 V N 1.052 120.935 119.914 -0.051 0.000 2.032 122 V HA -0.232 3.837 4.120 -0.085 0.000 0.233 122 V C -1.715 174.379 176.094 0.001 0.000 1.578 122 V CA 1.311 63.585 62.300 -0.044 0.000 1.560 122 V CB -0.437 31.367 31.823 -0.030 0.000 1.556 122 V HN 0.077 8.244 8.190 -0.038 0.000 0.496 123 N N 6.882 125.583 118.700 0.003 0.000 2.697 123 N HA 0.048 4.804 4.740 0.026 0.000 0.253 123 N C -1.438 174.088 175.510 0.026 0.000 1.604 123 N CA 0.109 53.170 53.050 0.019 0.000 0.772 123 N CB 1.207 39.702 38.487 0.013 0.000 1.267 123 N HN 0.424 8.732 8.380 -0.019 0.061 0.510 124 I N -3.782 116.821 120.570 0.055 0.000 4.706 124 I HA 0.099 4.296 4.170 0.046 0.000 0.321 124 I C 0.793 176.958 176.117 0.080 0.000 1.249 124 I CA 0.573 61.916 61.300 0.071 0.000 1.321 124 I CB 0.464 38.526 38.000 0.102 0.000 1.342 124 I HN -0.419 7.836 8.210 0.075 0.000 0.463 125 S N 3.315 119.070 115.700 0.092 0.000 2.368 125 S HA -0.459 4.036 4.470 0.041 0.000 0.226 125 S C 2.095 176.711 174.600 0.027 0.000 1.044 125 S CA 4.263 62.492 58.200 0.049 0.000 1.062 125 S CB -0.510 62.710 63.200 0.033 0.000 0.931 125 S HN 0.274 8.655 8.310 0.117 0.000 0.440 126 G N -0.202 108.613 108.800 0.026 0.000 2.422 126 G HA2 -0.191 3.776 3.960 0.012 0.000 0.218 126 G HA3 -0.191 3.779 3.960 0.017 0.000 0.218 126 G C 1.090 176.001 174.900 0.019 0.000 1.140 126 G CA 1.638 46.748 45.100 0.017 0.000 0.775 126 G HN 0.083 8.392 8.290 0.032 0.000 0.545 127 L N 1.029 122.267 121.223 0.026 0.000 2.017 127 L HA -0.357 3.996 4.340 0.021 0.000 0.208 127 L C 1.687 178.572 176.870 0.025 0.000 1.073 127 L CA 2.147 57.002 54.840 0.025 0.000 0.745 127 L CB -0.016 42.061 42.059 0.029 0.000 0.894 127 L HN -0.687 7.443 8.230 0.032 0.119 0.432 128 V N -1.040 118.891 119.914 0.029 0.000 2.233 128 V HA -0.555 3.580 4.120 0.026 0.000 0.252 128 V C 1.959 178.062 176.094 0.015 0.000 1.063 128 V CA 4.158 66.472 62.300 0.022 0.000 1.032 128 V CB -0.548 31.284 31.823 0.015 0.000 0.645 128 V HN 0.967 8.971 8.190 0.036 0.208 0.446 129 S N -3.932 111.774 115.700 0.011 0.000 2.442 129 S HA -0.273 4.201 4.470 0.007 0.000 0.236 129 S C 2.145 176.752 174.600 0.011 0.000 1.007 129 S CA 3.182 61.387 58.200 0.008 0.000 0.965 129 S CB -0.714 62.489 63.200 0.005 0.000 0.773 129 S HN -0.399 7.918 8.310 0.010 0.000 0.504 130 T N 5.980 120.542 114.554 0.014 0.000 2.809 130 T HA -0.094 4.263 4.350 0.013 0.000 0.260 130 T C 1.710 176.420 174.700 0.017 0.000 1.039 130 T CA 4.088 66.196 62.100 0.015 0.000 1.141 130 T CB -0.489 68.388 68.868 0.015 0.000 0.869 130 T HN 0.109 8.163 8.240 0.015 0.195 0.437 131 T N 4.287 118.853 114.554 0.020 0.000 2.897 131 T HA -0.332 4.033 4.350 0.025 0.000 0.271 131 T C 1.870 176.585 174.700 0.024 0.000 1.084 131 T CA 4.752 66.867 62.100 0.024 0.000 1.123 131 T CB -0.403 68.481 68.868 0.028 0.000 0.865 131 T HN 0.322 8.574 8.240 0.020 0.000 0.496 132 M N 0.336 119.947 119.600 0.019 0.000 2.160 132 M HA -0.039 4.453 4.480 0.020 0.000 0.264 132 M C 1.787 178.096 176.300 0.015 0.000 1.073 132 M CA 1.331 56.641 55.300 0.017 0.000 1.142 132 M CB -1.705 30.903 32.600 0.012 0.000 1.358 132 M HN -0.637 7.501 8.290 0.017 0.162 0.422 133 Q N 0.341 120.149 119.800 0.013 0.000 2.152 133 Q HA -0.423 3.923 4.340 0.010 0.000 0.206 133 Q C 2.482 178.489 176.000 0.013 0.000 0.985 133 Q CA 3.804 59.614 55.803 0.011 0.000 0.863 133 Q CB -0.398 28.346 28.738 0.010 0.000 0.904 133 Q HN -0.274 7.918 8.270 0.013 0.086 0.422 134 N N -0.593 118.116 118.700 0.015 0.000 2.207 134 N HA -0.210 4.538 4.740 0.013 0.000 0.182 134 N C 2.033 177.553 175.510 0.018 0.000 1.020 134 N CA 3.005 56.065 53.050 0.016 0.000 0.858 134 N CB 0.232 38.730 38.487 0.019 0.000 0.991 134 N HN -0.482 7.896 8.380 0.017 0.013 0.427 135 E N 0.004 120.217 120.200 0.022 0.000 2.482 135 E HA -0.190 4.175 4.350 0.025 0.000 0.196 135 E C 1.379 177.990 176.600 0.019 0.000 1.047 135 E CA 1.877 58.291 56.400 0.024 0.000 0.869 135 E CB -0.142 29.578 29.700 0.032 0.000 0.836 135 E HN -0.320 7.983 8.360 0.023 0.071 0.520 136 A N -0.117 122.712 122.820 0.015 0.000 1.861 136 A HA -0.065 4.262 4.320 0.012 0.000 0.212 136 A C 1.555 179.145 177.584 0.010 0.000 1.199 136 A CA 2.275 54.319 52.037 0.012 0.000 0.613 136 A CB -0.367 18.639 19.000 0.010 0.000 0.846 136 A HN 0.642 8.617 8.150 0.015 0.185 0.446 137 R N -1.376 119.130 120.500 0.009 0.000 2.070 137 R HA -0.183 4.161 4.340 0.006 0.000 0.232 137 R C 2.309 178.614 176.300 0.007 0.000 1.138 137 R CA 1.829 57.933 56.100 0.007 0.000 0.936 137 R CB 0.126 30.430 30.300 0.007 0.000 0.839 137 R HN -0.355 7.817 8.270 0.010 0.104 0.429 138 R N -2.462 118.043 120.500 0.009 0.000 2.189 138 R HA -0.148 4.195 4.340 0.005 0.000 0.218 138 R C -0.111 176.194 176.300 0.008 0.000 1.074 138 R CA 0.511 56.616 56.100 0.008 0.000 0.991 138 R CB 0.106 30.411 30.300 0.009 0.000 0.883 138 R HN -0.648 7.628 8.270 0.010 0.000 0.457 139 L N -0.811 120.418 121.223 0.011 0.000 4.046 139 L HA -0.360 4.212 4.340 0.015 -0.223 0.501 139 L C -0.386 176.492 176.870 0.012 0.000 1.119 139 L CA 1.259 56.106 54.840 0.012 0.000 0.674 139 L CB -1.279 40.785 42.059 0.009 0.000 1.299 139 L HN -0.135 7.875 8.230 0.012 0.227 0.764 140 R N 0.697 121.206 120.500 0.016 0.000 2.570 140 R HA 0.127 4.474 4.340 0.012 0.000 0.246 140 R C -0.724 175.590 176.300 0.023 0.000 1.417 140 R CA -1.115 54.993 56.100 0.014 0.000 1.525 140 R CB -0.082 30.221 30.300 0.005 0.000 1.403 140 R HN -0.062 8.220 8.270 0.019 0.000 0.754 141 A N 0.382 123.224 122.820 0.036 0.000 2.250 141 A HA -0.011 4.351 4.320 0.070 0.000 0.284 141 A C -0.737 176.889 177.584 0.069 0.000 1.269 141 A CA 0.136 52.209 52.037 0.061 0.000 0.834 141 A CB 0.639 19.677 19.000 0.063 0.000 1.146 141 A HN 0.007 8.175 8.150 0.031 0.000 0.509 142 E N -2.142 118.133 120.200 0.126 0.000 2.423 142 E HA 0.106 4.502 4.350 0.077 0.000 0.280 142 E C -1.491 175.271 176.600 0.269 0.000 1.030 142 E CA 0.002 56.490 56.400 0.147 0.000 0.812 142 E CB 2.335 32.083 29.700 0.080 0.000 1.313 142 E HN 0.210 8.661 8.360 0.151 0.000 0.456 143 R N 2.796 123.452 120.500 0.261 0.000 2.371 143 R HA 0.428 4.916 4.340 0.246 0.000 0.312 143 R C -1.403 175.143 176.300 0.411 0.000 0.980 143 R CA -0.273 55.989 56.100 0.270 0.000 0.867 143 R CB 0.850 31.231 30.300 0.134 0.000 1.163 143 R HN 0.357 8.724 8.270 0.161 0.000 0.492 144 W N 3.984 125.284 121.300 0.000 0.000 1.768 144 W HA 0.129 4.789 4.660 0.000 0.000 0.306 144 W C -1.675 174.845 176.519 0.001 0.000 1.025 144 W CA -1.265 56.080 57.345 0.000 0.000 0.993 144 W CB -1.213 28.247 29.460 0.000 0.000 0.966 144 W HN 0.298 8.643 8.180 0.274 0.000 0.285 145 K N 0.795 121.147 120.400 -0.080 0.000 2.488 145 K HA 0.182 4.301 4.320 -0.335 0.000 0.255 145 K C -0.508 176.016 176.600 -0.125 0.000 1.036 145 K CA -0.537 55.642 56.287 -0.180 0.000 0.990 145 K CB 0.631 33.071 32.500 -0.101 0.000 1.304 145 K HN -0.456 7.805 8.250 0.019 0.000 0.505 146 V N 0.429 120.272 119.914 -0.118 0.000 2.953 146 V HA 0.006 4.084 4.120 -0.071 0.000 0.304 146 V C 0.455 176.529 176.094 -0.033 0.000 1.073 146 V CA 0.691 62.947 62.300 -0.075 0.000 1.064 146 V CB 0.798 32.574 31.823 -0.078 0.000 1.047 146 V HN -0.020 8.092 8.190 -0.129 0.000 0.478 147 E N 2.098 122.289 120.200 -0.015 0.000 2.067 147 E HA -0.001 4.349 4.350 -0.000 0.000 0.194 147 E C -0.506 176.090 176.600 -0.007 0.000 0.950 147 E CA 0.699 57.097 56.400 -0.002 0.000 0.872 147 E CB 0.423 30.129 29.700 0.010 0.000 0.877 147 E HN 0.656 9.006 8.360 -0.015 0.000 0.470 148 N N -0.635 118.062 118.700 -0.006 0.000 2.815 148 N HA 0.124 4.860 4.740 -0.007 0.000 0.315 148 N C -1.616 173.887 175.510 -0.011 0.000 1.320 148 N CA -0.690 52.356 53.050 -0.006 0.000 0.846 148 N CB 1.089 39.576 38.487 -0.001 0.000 1.344 148 N HN -0.279 8.099 8.380 -0.004 0.000 0.593 149 Q N -2.418 117.377 119.800 -0.010 0.000 2.418 149 Q HA 0.512 4.840 4.340 -0.019 0.000 0.276 149 Q C -0.723 175.271 176.000 -0.010 0.000 1.081 149 Q CA -0.621 55.174 55.803 -0.014 0.000 0.864 149 Q CB 2.529 31.259 28.738 -0.014 0.000 1.384 149 Q HN 0.481 8.748 8.270 -0.006 0.000 0.467 150 E N -0.772 119.419 120.200 -0.015 0.000 2.280 150 E HA 0.193 4.541 4.350 -0.004 0.000 0.197 150 E C -0.461 176.135 176.600 -0.007 0.000 0.913 150 E CA 0.944 57.337 56.400 -0.011 0.000 0.995 150 E CB 0.528 30.216 29.700 -0.020 0.000 0.991 150 E HN 0.770 9.118 8.360 -0.021 0.000 0.484 151 G N 0.109 108.898 108.800 -0.020 0.000 2.149 151 G HA2 -0.270 3.677 3.960 -0.021 0.000 0.235 151 G HA3 -0.270 3.696 3.960 0.010 0.000 0.235 151 G C -0.838 174.056 174.900 -0.010 0.000 1.018 151 G CA 1.121 46.215 45.100 -0.010 0.000 0.728 151 G HN 0.093 8.363 8.290 -0.032 0.000 0.508 152 M N -4.053 115.513 119.600 -0.057 0.000 2.559 152 M HA 0.068 4.440 4.480 -0.179 0.000 0.159 152 M C -0.866 175.358 176.300 -0.127 0.000 0.946 152 M CA -0.853 54.399 55.300 -0.080 0.000 0.832 152 M CB 1.299 33.931 32.600 0.053 0.000 2.994 152 M HN -0.476 7.750 8.290 -0.063 0.026 0.374 153 V N -0.695 119.064 119.914 -0.258 0.000 2.392 153 V HA -0.196 3.852 4.120 -0.120 0.000 0.249 153 V C 0.035 176.067 176.094 -0.104 0.000 1.059 153 V CA 2.178 64.369 62.300 -0.182 0.000 1.051 153 V CB 0.071 31.757 31.823 -0.229 0.000 0.658 153 V HN 0.182 8.116 8.190 -0.427 0.000 0.455 154 E N -0.602 119.546 120.200 -0.088 0.000 3.339 154 E HA 0.031 4.392 4.350 0.017 0.000 0.226 154 E C -1.611 175.068 176.600 0.130 0.000 1.165 154 E CA -0.112 56.308 56.400 0.033 0.000 0.883 154 E CB 1.780 31.515 29.700 0.060 0.000 3.249 154 E HN -0.422 7.809 8.360 -0.199 0.010 0.568 155 V N -0.597 119.485 119.914 0.280 0.000 5.540 155 V HA -0.047 4.324 4.120 0.418 0.000 0.235 155 V C -1.926 174.271 176.094 0.171 0.000 1.012 155 V CA 1.082 63.546 62.300 0.273 0.000 1.458 155 V CB 1.294 33.202 31.823 0.142 0.000 0.288 155 V HN 0.247 8.640 8.190 0.338 0.000 0.438 156 A N 7.294 130.190 122.820 0.127 0.000 2.665 156 A HA 0.185 4.507 4.320 0.004 0.000 0.166 156 A C -1.526 175.984 177.584 -0.124 0.000 1.431 156 A CA 0.592 52.642 52.037 0.020 0.000 1.883 156 A CB 1.044 20.091 19.000 0.078 0.000 1.829 156 A HN 0.261 8.494 8.150 0.139 0.000 0.825 157 R N -2.191 118.209 120.500 -0.167 0.000 2.979 157 R HA 0.127 4.069 4.340 -0.663 0.000 0.245 157 R C -2.103 174.086 176.300 -0.185 0.000 1.104 157 R CA -0.353 55.535 56.100 -0.354 0.000 1.056 157 R CB 0.348 30.559 30.300 -0.149 0.000 1.265 157 R HN 0.009 8.323 8.270 0.072 0.000 0.470 158 F N -1.129 118.830 119.950 0.014 0.000 3.098 158 F HA 0.221 4.760 4.527 0.019 0.000 0.403 158 F C -2.033 173.776 175.800 0.016 0.000 1.195 158 F CA -0.799 57.211 58.000 0.017 0.000 1.220 158 F CB -0.285 38.726 39.000 0.018 0.000 2.443 158 F HN -0.103 7.714 8.300 -0.804 0.000 0.632 159 I N 1.526 122.136 120.570 0.066 0.000 3.211 159 I HA 0.063 4.261 4.170 0.048 0.000 0.297 159 I C 0.620 176.790 176.117 0.089 0.000 1.095 159 I CA -0.402 60.929 61.300 0.052 0.000 1.239 159 I CB 1.238 39.242 38.000 0.006 0.000 1.455 159 I HN -0.289 7.937 8.210 0.028 0.000 0.630 160 E N 2.791 123.031 120.200 0.066 0.000 2.708 160 E HA -0.252 4.140 4.350 0.070 0.000 0.260 160 E C -1.820 174.814 176.600 0.057 0.000 0.937 160 E CA 0.980 57.416 56.400 0.060 0.000 0.953 160 E CB 0.121 29.846 29.700 0.041 0.000 0.915 160 E HN 0.108 8.498 8.360 0.050 0.000 0.487 161 M N 4.782 124.417 119.600 0.059 0.000 2.644 161 M HA 0.083 4.594 4.480 0.052 0.000 0.304 161 M C -1.023 175.303 176.300 0.044 0.000 1.215 161 M CA -0.244 55.089 55.300 0.055 0.000 0.871 161 M CB 1.811 34.451 32.600 0.068 0.000 1.740 161 M HN -0.341 7.984 8.290 0.059 0.000 0.464 162 N N 0.152 118.877 118.700 0.041 0.000 2.397 162 N HA 0.153 4.910 4.740 0.028 0.000 0.190 162 N C -0.778 174.751 175.510 0.033 0.000 1.099 162 N CA -0.243 52.827 53.050 0.032 0.000 0.876 162 N CB 0.927 39.430 38.487 0.027 0.000 1.143 162 N HN 0.337 8.744 8.380 0.045 0.000 0.468 163 G N -2.081 106.746 108.800 0.045 0.000 2.355 163 G HA2 -0.071 3.928 3.960 0.064 0.000 0.619 163 G HA3 -0.071 3.911 3.960 0.036 0.000 0.619 163 G C -1.558 173.379 174.900 0.061 0.000 1.337 163 G CA -0.728 44.402 45.100 0.051 0.000 0.993 163 G HN -0.654 7.666 8.290 0.050 0.000 0.599 164 S N -0.845 114.901 115.700 0.077 0.000 4.738 164 S HA 0.122 4.632 4.470 0.066 0.000 0.176 164 S C -1.689 172.979 174.600 0.113 0.000 1.108 164 S CA 0.477 58.742 58.200 0.107 0.000 1.277 164 S CB 1.501 64.798 63.200 0.162 0.000 1.680 164 S HN -0.031 8.325 8.310 0.077 0.000 0.502 165 F N 0.519 120.495 119.950 0.043 0.000 2.588 165 F HA 0.138 4.690 4.527 0.040 0.000 0.314 165 F C -0.351 175.481 175.800 0.053 0.000 1.069 165 F CA -0.265 57.762 58.000 0.045 0.000 0.931 165 F CB 2.954 41.984 39.000 0.050 0.000 1.260 165 F HN -0.294 8.162 8.300 0.260 0.000 0.465 166 A N 5.668 128.614 122.820 0.209 0.000 1.260 166 A HA -0.493 3.916 4.320 0.148 0.000 0.276 166 A C -0.550 177.094 177.584 0.099 0.000 1.132 166 A CA 2.416 54.559 52.037 0.176 0.000 1.094 166 A CB -0.871 18.270 19.000 0.234 0.000 1.471 166 A HN 0.701 8.901 8.150 0.084 0.000 0.723 167 D N -0.997 119.475 120.400 0.120 0.000 1.356 167 D HA 0.016 4.672 4.640 0.026 0.000 0.782 167 D C -1.768 174.577 176.300 0.077 0.000 0.612 167 D CA 0.856 54.892 54.000 0.059 0.000 1.278 167 D CB 2.365 43.167 40.800 0.003 0.000 1.260 167 D HN 0.185 8.607 8.370 0.169 0.049 0.451 168 E N -1.213 119.077 120.200 0.151 0.000 3.586 168 E HA 0.170 4.581 4.350 0.102 0.000 0.175 168 E C -1.402 175.301 176.600 0.171 0.000 0.980 168 E CA -0.474 56.013 56.400 0.145 0.000 1.391 168 E CB 0.878 30.652 29.700 0.124 0.000 1.101 168 E HN -0.125 8.371 8.360 0.227 0.000 0.440 169 N N -0.416 118.379 118.700 0.160 0.000 2.530 169 N HA 0.171 4.957 4.740 0.075 0.000 0.283 169 N C -0.059 175.520 175.510 0.114 0.000 1.238 169 N CA -0.075 53.044 53.050 0.114 0.000 0.971 169 N CB 0.960 39.511 38.487 0.107 0.000 1.195 169 N HN -0.574 7.910 8.380 0.173 0.000 0.583 170 K N -1.366 119.086 120.400 0.087 0.000 2.324 170 K HA 0.088 4.467 4.320 0.097 0.000 0.222 170 K C 0.021 176.667 176.600 0.077 0.000 1.107 170 K CA 1.344 57.682 56.287 0.086 0.000 0.873 170 K CB 0.368 32.909 32.500 0.069 0.000 1.270 170 K HN 0.229 8.516 8.250 0.062 0.000 0.456 171 D N -3.527 116.907 120.400 0.057 0.000 3.118 171 D HA 0.043 4.666 4.640 -0.028 0.000 0.222 171 D C -0.992 175.334 176.300 0.044 0.000 1.470 171 D CA 0.026 54.037 54.000 0.019 0.000 1.347 171 D CB 0.441 41.258 40.800 0.028 0.000 1.221 171 D HN -0.223 8.187 8.370 0.067 0.000 0.326 172 W N 0.000 121.228 121.300 -0.120 0.000 2.388 172 W HA 0.000 4.558 4.660 -0.169 0.000 0.303 172 W CA 0.000 57.269 57.345 -0.127 0.000 1.226 172 W CB 0.000 29.402 29.460 -0.096 0.000 1.126 172 W HN 0.000 8.311 8.180 0.218 0.000 0.535