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 1sbj_11_A DATA FIRST_RESID 81 DATA SEQUENCE MVRCMKDDSK GKTEEELSDL FRMFDKNADG YIDLEELKIM LQATGETITE DATA SEQUENCE DDIEELMKDG DKNNDGRIDY DEFLEFMKGV E 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 81 M HA 0.000 4.481 4.480 0.001 0.000 0.227 81 M C 0.000 176.301 176.300 0.001 0.000 1.140 81 M CA 0.000 55.301 55.300 0.001 0.000 0.988 81 M CB 0.000 32.600 32.600 0.001 0.000 1.302 82 V N -0.109 119.806 119.914 0.001 0.000 4.868 82 V HA -0.440 3.681 4.120 0.001 0.000 0.274 82 V C -0.167 175.928 176.094 0.001 0.000 0.450 82 V CA 1.191 63.492 62.300 0.001 0.000 0.773 82 V CB -1.625 30.198 31.823 0.001 0.000 0.704 82 V HN 0.681 8.872 8.190 0.001 0.000 1.326 83 R N 0.494 120.994 120.500 0.001 0.000 2.041 83 R HA -0.052 4.288 4.340 0.001 0.000 0.221 83 R C 1.356 177.656 176.300 0.001 0.000 1.196 83 R CA 1.803 57.904 56.100 0.001 0.000 0.969 83 R CB 0.395 30.696 30.300 0.001 0.000 0.858 83 R HN 0.163 8.416 8.270 0.001 0.017 0.444 84 C N -2.319 116.981 119.300 0.001 0.000 2.378 84 C HA 0.152 4.613 4.460 0.001 0.000 0.389 84 C C 0.236 175.227 174.990 0.001 0.000 1.394 84 C CA 0.150 59.169 59.018 0.001 0.000 2.275 84 C CB 1.386 29.127 27.740 0.001 0.000 2.567 84 C HN -0.038 8.193 8.230 0.001 0.000 0.556 85 M N 0.214 119.815 119.600 0.001 0.000 2.644 85 M HA 0.157 4.637 4.480 0.001 0.000 0.304 85 M C -0.406 175.895 176.300 0.001 0.000 1.215 85 M CA -0.691 54.610 55.300 0.001 0.000 0.871 85 M CB 2.041 34.642 32.600 0.002 0.000 1.740 85 M HN -0.538 7.753 8.290 0.001 0.000 0.464 86 K N 0.962 121.363 120.400 0.001 0.000 2.167 86 K HA -0.003 4.318 4.320 0.001 0.000 0.214 86 K C -0.304 176.297 176.600 0.002 0.000 1.024 86 K CA 0.499 56.787 56.287 0.001 0.000 0.951 86 K CB 0.412 32.913 32.500 0.001 0.000 0.907 86 K HN 0.296 8.547 8.250 0.002 0.000 0.459 87 D N -0.545 119.856 120.400 0.002 0.000 2.342 87 D HA 0.089 4.730 4.640 0.002 0.000 0.243 87 D C -1.214 175.087 176.300 0.002 0.000 1.019 87 D CA -0.732 53.269 54.000 0.002 0.000 0.864 87 D CB 0.965 41.767 40.800 0.002 0.000 1.315 87 D HN -0.438 7.933 8.370 0.002 0.000 0.468 88 D N 1.011 121.413 120.400 0.003 0.000 2.317 88 D HA 0.219 4.861 4.640 0.003 0.000 0.234 88 D C 0.105 176.408 176.300 0.004 0.000 1.112 88 D CA -0.295 53.707 54.000 0.003 0.000 0.840 88 D CB 1.080 41.882 40.800 0.003 0.000 1.078 88 D HN 0.015 8.387 8.370 0.003 0.000 0.486 89 S N 5.994 121.696 115.700 0.004 0.000 2.633 89 S HA -0.042 4.431 4.470 0.004 0.000 0.257 89 S C -0.343 174.260 174.600 0.006 0.000 1.265 89 S CA -0.112 58.090 58.200 0.004 0.000 0.980 89 S CB 0.782 63.984 63.200 0.004 0.000 1.017 89 S HN 0.145 8.457 8.310 0.004 0.000 0.577 90 K N 0.272 120.676 120.400 0.007 0.000 2.502 90 K HA 0.192 4.517 4.320 0.008 0.000 0.254 90 K C 0.470 177.075 176.600 0.009 0.000 0.947 90 K CA -0.662 55.630 56.287 0.008 0.000 0.834 90 K CB 0.973 33.479 32.500 0.010 0.000 1.112 90 K HN 0.051 8.304 8.250 0.006 0.000 0.427 91 G N 3.587 112.393 108.800 0.009 0.000 2.466 91 G HA2 -0.135 3.831 3.960 0.009 0.000 0.204 91 G HA3 -0.135 3.831 3.960 0.010 0.000 0.204 91 G C -0.578 174.330 174.900 0.013 0.000 1.600 91 G CA -0.393 44.713 45.100 0.010 0.000 1.038 91 G HN 0.180 8.475 8.290 0.009 0.000 0.515 92 K N 0.614 121.023 120.400 0.015 0.000 2.219 92 K HA 0.082 4.414 4.320 0.021 0.000 0.280 92 K C -0.904 175.708 176.600 0.021 0.000 1.104 92 K CA 0.064 56.363 56.287 0.019 0.000 0.925 92 K CB -0.744 31.767 32.500 0.019 0.000 1.261 92 K HN 0.068 8.326 8.250 0.013 0.000 0.445 93 T N 3.777 118.345 114.554 0.024 0.000 2.780 93 T HA 0.202 4.563 4.350 0.019 0.000 0.263 93 T C 1.008 175.728 174.700 0.034 0.000 0.993 93 T CA -2.168 59.946 62.100 0.024 0.000 1.010 93 T CB 1.006 69.887 68.868 0.021 0.000 1.642 93 T HN -0.278 7.977 8.240 0.025 0.000 0.587 94 E N 0.482 120.701 120.200 0.031 0.000 2.478 94 E HA -0.124 4.246 4.350 0.033 0.000 0.198 94 E C 0.262 176.926 176.600 0.106 0.000 1.046 94 E CA 2.691 59.116 56.400 0.040 0.000 0.870 94 E CB 0.002 29.704 29.700 0.003 0.000 0.818 94 E HN 0.370 8.743 8.360 0.022 0.000 0.527 95 E N -2.952 117.301 120.200 0.088 0.000 2.216 95 E HA -0.198 4.239 4.350 0.144 0.000 0.192 95 E C 1.712 178.361 176.600 0.081 0.000 0.988 95 E CA 2.745 59.202 56.400 0.096 0.000 0.834 95 E CB -0.093 29.637 29.700 0.050 0.000 0.772 95 E HN 0.117 8.431 8.360 0.058 0.081 0.479 96 E N -0.544 119.698 120.200 0.070 0.000 2.274 96 E HA -0.200 4.173 4.350 0.037 0.000 0.194 96 E C 1.986 178.638 176.600 0.085 0.000 0.996 96 E CA 1.859 58.292 56.400 0.056 0.000 0.840 96 E CB -0.439 29.287 29.700 0.043 0.000 0.772 96 E HN -0.523 7.849 8.360 0.064 0.026 0.491 97 L N -1.701 119.604 121.223 0.136 0.000 2.261 97 L HA -0.313 4.100 4.340 0.121 0.000 0.216 97 L C 2.029 179.068 176.870 0.282 0.000 1.114 97 L CA 2.469 57.420 54.840 0.186 0.000 0.777 97 L CB -0.645 41.511 42.059 0.162 0.000 0.910 97 L HN -0.210 7.964 8.230 0.132 0.136 0.440 98 S N -1.106 114.694 115.700 0.167 0.000 2.355 98 S HA -0.352 3.981 4.470 -0.228 0.000 0.222 98 S C 1.663 176.268 174.600 0.008 0.000 1.031 98 S CA 3.648 61.773 58.200 -0.124 0.000 0.993 98 S CB -0.487 62.479 63.200 -0.391 0.000 0.859 98 S HN -0.037 8.312 8.310 0.145 0.048 0.453 99 D N 1.818 122.224 120.400 0.011 0.000 2.123 99 D HA -0.234 4.397 4.640 -0.015 0.000 0.196 99 D C 2.222 178.543 176.300 0.036 0.000 0.992 99 D CA 3.172 57.178 54.000 0.009 0.000 0.833 99 D CB 0.081 40.885 40.800 0.008 0.000 0.954 99 D HN -0.629 7.749 8.370 0.013 0.000 0.455 100 L N -1.808 119.458 121.223 0.072 0.000 2.217 100 L HA -0.267 4.116 4.340 0.071 0.000 0.211 100 L C 1.812 178.758 176.870 0.127 0.000 1.107 100 L CA 2.380 57.275 54.840 0.091 0.000 0.783 100 L CB 0.051 42.167 42.059 0.094 0.000 0.919 100 L HN -0.800 7.477 8.230 0.080 0.000 0.442 101 F N 0.553 120.458 119.950 -0.075 0.000 2.134 101 F HA -0.382 3.916 4.527 -0.382 0.000 0.299 101 F C 1.785 177.535 175.800 -0.083 0.000 1.097 101 F CA 2.295 60.191 58.000 -0.173 0.000 1.264 101 F CB -0.161 38.780 39.000 -0.097 0.000 1.001 101 F HN -0.287 8.014 8.300 0.225 0.134 0.479 102 R N -1.447 118.959 120.500 -0.156 0.000 2.091 102 R HA -0.387 3.719 4.340 -0.391 0.000 0.238 102 R C 2.491 178.696 176.300 -0.158 0.000 1.136 102 R CA 3.123 59.084 56.100 -0.230 0.000 0.959 102 R CB -0.157 30.070 30.300 -0.122 0.000 0.856 102 R HN -0.515 7.749 8.270 -0.010 0.000 0.437 103 M N -3.136 116.426 119.600 -0.063 0.000 2.260 103 M HA -0.277 4.156 4.480 -0.079 0.000 0.261 103 M C 1.167 177.408 176.300 -0.099 0.000 1.066 103 M CA 1.710 56.975 55.300 -0.058 0.000 1.082 103 M CB -0.965 31.625 32.600 -0.016 0.000 1.388 103 M HN -0.699 7.486 8.290 -0.025 0.089 0.419 104 F N -4.772 115.035 119.950 -0.237 0.000 2.456 104 F HA -0.167 4.281 4.527 -0.131 0.000 0.298 104 F C -0.577 175.097 175.800 -0.210 0.000 1.104 104 F CA 1.943 59.812 58.000 -0.217 0.000 1.435 104 F CB 0.715 39.531 39.000 -0.306 0.000 1.078 104 F HN -0.768 7.436 8.300 0.091 0.151 0.546 105 D N -2.998 117.319 120.400 -0.137 0.000 2.225 105 D HA 0.129 4.722 4.640 -0.078 0.000 0.249 105 D C -0.606 175.637 176.300 -0.095 0.000 1.052 105 D CA -0.019 53.898 54.000 -0.138 0.000 0.909 105 D CB 1.585 42.242 40.800 -0.238 0.000 1.186 105 D HN -0.352 7.714 8.370 -0.195 0.187 0.431 106 K N 1.415 121.780 120.400 -0.058 0.000 2.276 106 K HA 0.068 4.353 4.320 -0.060 0.000 0.198 106 K C 0.223 176.800 176.600 -0.038 0.000 1.052 106 K CA 1.176 57.434 56.287 -0.048 0.000 0.984 106 K CB 0.652 33.133 32.500 -0.032 0.000 0.836 106 K HN 0.438 8.665 8.250 -0.039 0.000 0.490 107 N N -2.092 116.590 118.700 -0.028 0.000 2.235 107 N HA -0.023 4.705 4.740 -0.021 0.000 0.231 107 N C -0.948 174.549 175.510 -0.022 0.000 1.177 107 N CA -1.159 51.880 53.050 -0.018 0.000 0.874 107 N CB -0.410 38.077 38.487 -0.001 0.000 1.097 107 N HN -0.395 7.970 8.380 -0.025 0.000 0.518 108 A N 0.269 123.060 122.820 -0.049 0.000 2.091 108 A HA -0.216 4.038 4.320 -0.111 0.000 0.270 108 A C -0.918 176.654 177.584 -0.021 0.000 1.368 108 A CA 1.329 53.329 52.037 -0.063 0.000 0.745 108 A CB -1.576 17.392 19.000 -0.054 0.000 1.173 108 A HN 0.178 8.222 8.150 -0.064 0.067 0.322 109 D N -1.155 119.247 120.400 0.002 0.000 2.479 109 D HA -0.013 4.677 4.640 0.083 0.000 0.216 109 D C 0.900 177.295 176.300 0.158 0.000 1.110 109 D CA 0.013 54.070 54.000 0.095 0.000 0.841 109 D CB 1.443 42.324 40.800 0.136 0.000 1.040 109 D HN 0.013 8.365 8.370 -0.031 0.000 0.505 110 G N -0.850 107.954 108.800 0.007 0.000 2.234 110 G HA2 -0.400 3.522 3.960 -0.062 0.000 0.235 110 G HA3 -0.400 3.481 3.960 -0.131 0.000 0.235 110 G C -1.831 172.937 174.900 -0.220 0.000 0.997 110 G CA 0.400 45.441 45.100 -0.098 0.000 0.623 110 G HN -0.323 8.033 8.290 -0.082 -0.116 0.514 111 Y N -1.931 118.453 120.300 0.140 0.000 2.442 111 Y HA 0.689 5.668 4.550 0.367 -0.209 0.344 111 Y C -0.847 175.138 175.900 0.142 0.000 0.976 111 Y CA -2.433 55.793 58.100 0.210 0.000 1.040 111 Y CB 2.853 41.412 38.460 0.165 0.000 1.228 111 Y HN -0.761 7.925 8.280 0.306 -0.222 0.451 112 I N 1.775 122.558 120.570 0.355 0.000 2.377 112 I HA 0.221 4.506 4.170 0.191 0.000 0.293 112 I C -1.015 175.252 176.117 0.250 0.000 0.987 112 I CA -0.901 60.564 61.300 0.274 0.000 1.185 112 I CB 2.466 40.685 38.000 0.365 0.000 1.341 112 I HN 0.027 8.511 8.210 0.457 0.000 0.455 113 D N 4.283 124.790 120.400 0.177 0.000 2.569 113 D HA 0.359 5.086 4.640 0.145 0.000 0.266 113 D C 1.211 177.583 176.300 0.120 0.000 1.164 113 D CA -2.023 52.059 54.000 0.136 0.000 1.071 113 D CB 2.675 43.533 40.800 0.097 0.000 1.183 113 D HN 0.071 8.532 8.370 0.152 0.000 0.613 114 L N -0.223 121.055 121.223 0.091 0.000 2.141 114 L HA -0.334 4.060 4.340 0.090 0.000 0.209 114 L C 1.828 178.736 176.870 0.063 0.000 1.094 114 L CA 4.208 59.094 54.840 0.077 0.000 0.763 114 L CB -0.017 42.077 42.059 0.059 0.000 0.908 114 L HN 0.621 8.900 8.230 0.082 0.000 0.437 115 E N -0.641 119.592 120.200 0.055 0.000 2.006 115 E HA -0.310 4.059 4.350 0.032 0.000 0.192 115 E C 1.993 178.615 176.600 0.037 0.000 0.993 115 E CA 3.387 59.811 56.400 0.039 0.000 0.808 115 E CB -0.541 29.178 29.700 0.032 0.000 0.764 115 E HN -0.008 8.365 8.360 0.058 0.022 0.449 116 E N -0.795 119.434 120.200 0.048 0.000 2.058 116 E HA -0.323 4.036 4.350 0.014 0.000 0.194 116 E C 2.326 178.950 176.600 0.041 0.000 0.997 116 E CA 3.009 59.431 56.400 0.038 0.000 0.801 116 E CB -0.479 29.252 29.700 0.052 0.000 0.746 116 E HN -0.033 8.362 8.360 0.058 0.000 0.450 117 L N -2.216 119.063 121.223 0.094 0.000 2.189 117 L HA -0.289 4.134 4.340 0.139 0.000 0.214 117 L C 1.377 178.273 176.870 0.045 0.000 1.097 117 L CA 3.148 58.059 54.840 0.118 0.000 0.764 117 L CB -0.017 42.151 42.059 0.181 0.000 0.900 117 L HN -0.071 8.227 8.230 0.113 0.000 0.436 118 K N -2.002 118.417 120.400 0.033 0.000 2.167 118 K HA -0.263 4.066 4.320 0.015 0.000 0.203 118 K C 1.723 178.315 176.600 -0.014 0.000 1.052 118 K CA 2.716 59.010 56.287 0.012 0.000 0.956 118 K CB -0.150 32.360 32.500 0.018 0.000 0.735 118 K HN -0.504 7.620 8.250 0.043 0.152 0.451 119 I N 0.265 120.821 120.570 -0.023 0.000 2.193 119 I HA -0.477 3.673 4.170 -0.033 0.000 0.240 119 I C 1.457 177.527 176.117 -0.077 0.000 1.084 119 I CA 3.884 65.159 61.300 -0.042 0.000 1.365 119 I CB -0.025 37.952 38.000 -0.038 0.000 1.064 119 I HN -0.271 7.792 8.210 -0.010 0.141 0.410 120 M N -0.171 119.357 119.600 -0.120 0.000 2.149 120 M HA -0.467 3.900 4.480 -0.189 0.000 0.261 120 M C 1.970 178.159 176.300 -0.185 0.000 1.064 120 M CA 3.898 59.072 55.300 -0.210 0.000 1.102 120 M CB -0.014 32.349 32.600 -0.395 0.000 1.369 120 M HN -0.570 7.659 8.290 -0.102 0.000 0.408 121 L N -2.658 118.488 121.223 -0.128 0.000 2.109 121 L HA -0.350 3.928 4.340 -0.102 0.000 0.207 121 L C 1.924 178.760 176.870 -0.057 0.000 1.086 121 L CA 2.723 57.514 54.840 -0.083 0.000 0.760 121 L CB -0.254 41.784 42.059 -0.036 0.000 0.910 121 L HN -0.677 7.475 8.230 -0.104 0.016 0.437 122 Q N -1.774 117.997 119.800 -0.049 0.000 2.167 122 Q HA -0.333 3.991 4.340 -0.026 0.000 0.202 122 Q C 1.705 177.681 176.000 -0.041 0.000 0.970 122 Q CA 2.644 58.426 55.803 -0.035 0.000 0.855 122 Q CB 0.087 28.808 28.738 -0.027 0.000 0.911 122 Q HN -0.346 7.804 8.270 -0.051 0.090 0.438 123 A N -3.324 119.461 122.820 -0.058 0.000 2.019 123 A HA -0.109 4.183 4.320 -0.046 0.000 0.219 123 A C 0.357 177.910 177.584 -0.052 0.000 1.164 123 A CA 1.090 53.092 52.037 -0.058 0.000 0.644 123 A CB -0.029 18.925 19.000 -0.077 0.000 0.805 123 A HN -0.266 7.725 8.150 -0.072 0.115 0.449 124 T N -3.578 110.943 114.554 -0.056 0.000 2.640 124 T HA -0.080 4.243 4.350 -0.045 0.000 0.316 124 T C 0.878 175.560 174.700 -0.029 0.000 1.036 124 T CA -0.343 61.731 62.100 -0.044 0.000 1.009 124 T CB 0.716 69.559 68.868 -0.043 0.000 1.017 124 T HN -0.777 7.283 8.240 -0.064 0.141 0.530 125 G N -1.628 107.160 108.800 -0.021 0.000 3.159 125 G HA2 0.168 4.119 3.960 -0.015 0.000 0.232 125 G HA3 0.168 4.120 3.960 -0.013 0.000 0.232 125 G C -0.689 174.205 174.900 -0.010 0.000 1.116 125 G CA -0.293 44.798 45.100 -0.015 0.000 0.767 125 G HN 0.409 8.687 8.290 -0.021 0.000 0.547 126 E N 0.358 120.553 120.200 -0.009 0.000 2.561 126 E HA 0.247 4.596 4.350 -0.002 0.000 0.254 126 E C -0.644 175.954 176.600 -0.003 0.000 1.213 126 E CA -0.906 55.492 56.400 -0.003 0.000 0.995 126 E CB 1.291 30.991 29.700 0.000 0.000 1.233 126 E HN -0.466 7.827 8.360 -0.013 0.059 0.556 127 T N -0.770 113.784 114.554 0.001 0.000 2.788 127 T HA 0.229 4.579 4.350 0.000 0.000 0.296 127 T C -1.009 173.695 174.700 0.006 0.000 1.009 127 T CA -0.485 61.617 62.100 0.003 0.000 0.949 127 T CB -0.072 68.798 68.868 0.004 0.000 0.946 127 T HN 0.082 8.324 8.240 0.004 0.000 0.453 128 I N 5.574 126.148 120.570 0.006 0.000 2.498 128 I HA 0.180 4.359 4.170 0.015 0.000 0.290 128 I C -0.110 176.014 176.117 0.012 0.000 1.032 128 I CA -0.774 60.533 61.300 0.012 0.000 1.073 128 I CB 1.967 39.975 38.000 0.013 0.000 1.251 128 I HN 0.175 8.387 8.210 0.003 0.000 0.426 129 T N 4.739 119.303 114.554 0.016 0.000 2.788 129 T HA 0.128 4.486 4.350 0.013 0.000 0.280 129 T C 0.755 175.466 174.700 0.019 0.000 0.984 129 T CA -1.458 60.651 62.100 0.016 0.000 0.972 129 T CB 1.818 70.695 68.868 0.016 0.000 1.039 129 T HN 0.061 8.311 8.240 0.018 0.000 0.530 130 E N 1.196 121.407 120.200 0.019 0.000 2.158 130 E HA -0.245 4.119 4.350 0.023 0.000 0.191 130 E C 1.519 178.135 176.600 0.026 0.000 0.982 130 E CA 2.505 58.918 56.400 0.022 0.000 0.823 130 E CB -0.077 29.634 29.700 0.018 0.000 0.766 130 E HN 0.465 8.834 8.360 0.016 0.000 0.468 131 D N 1.246 121.660 120.400 0.024 0.000 2.097 131 D HA -0.262 4.394 4.640 0.026 0.000 0.195 131 D C 1.719 178.039 176.300 0.033 0.000 0.989 131 D CA 4.082 58.097 54.000 0.026 0.000 0.827 131 D CB -0.039 40.774 40.800 0.021 0.000 0.966 131 D HN -0.607 7.775 8.370 0.021 0.000 0.456 132 D N -1.787 118.633 120.400 0.033 0.000 2.149 132 D HA -0.232 4.433 4.640 0.043 0.000 0.198 132 D C 2.403 178.735 176.300 0.053 0.000 0.990 132 D CA 3.324 57.349 54.000 0.042 0.000 0.839 132 D CB -0.113 40.709 40.800 0.038 0.000 0.948 132 D HN 0.224 8.611 8.370 0.029 0.000 0.460 133 I N -1.098 119.501 120.570 0.049 0.000 2.233 133 I HA -0.482 3.728 4.170 0.067 0.000 0.243 133 I C 1.802 177.958 176.117 0.066 0.000 1.093 133 I CA 3.623 64.958 61.300 0.059 0.000 1.380 133 I CB -0.007 38.022 38.000 0.049 0.000 1.067 133 I HN -0.854 7.369 8.210 0.040 0.011 0.413 134 E N -0.439 119.793 120.200 0.053 0.000 2.038 134 E HA -0.417 3.966 4.350 0.056 0.000 0.195 134 E C 2.580 179.213 176.600 0.056 0.000 1.000 134 E CA 3.587 60.018 56.400 0.052 0.000 0.803 134 E CB -0.067 29.656 29.700 0.038 0.000 0.750 134 E HN -0.052 8.335 8.360 0.045 0.000 0.448 135 E N -1.831 118.400 120.200 0.052 0.000 2.204 135 E HA -0.286 4.088 4.350 0.039 0.000 0.195 135 E C 2.287 178.934 176.600 0.078 0.000 0.990 135 E CA 2.299 58.729 56.400 0.051 0.000 0.821 135 E CB -0.624 29.101 29.700 0.041 0.000 0.750 135 E HN 0.007 8.395 8.360 0.048 0.000 0.477 136 L N -1.503 119.786 121.223 0.109 0.000 2.131 136 L HA -0.290 4.194 4.340 0.241 0.000 0.210 136 L C 1.252 178.263 176.870 0.235 0.000 1.092 136 L CA 2.811 57.767 54.840 0.193 0.000 0.759 136 L CB 0.074 42.220 42.059 0.146 0.000 0.903 136 L HN -0.625 7.527 8.230 0.091 0.133 0.435 137 M N -3.463 116.222 119.600 0.141 0.000 2.175 137 M HA -0.322 4.249 4.480 0.153 0.000 0.264 137 M C 1.943 178.289 176.300 0.077 0.000 1.063 137 M CA 3.388 58.762 55.300 0.123 0.000 1.119 137 M CB -0.139 32.517 32.600 0.093 0.000 1.377 137 M HN -0.728 7.499 8.290 0.110 0.129 0.415 138 K N -1.734 118.692 120.400 0.044 0.000 2.217 138 K HA -0.274 4.041 4.320 -0.009 0.000 0.202 138 K C 1.034 177.589 176.600 -0.075 0.000 1.051 138 K CA 2.589 58.871 56.287 -0.008 0.000 0.952 138 K CB -0.370 32.127 32.500 -0.005 0.000 0.736 138 K HN -0.739 7.437 8.250 0.057 0.109 0.453 139 D N -4.362 115.986 120.400 -0.088 0.000 2.363 139 D HA -0.083 4.402 4.640 -0.257 0.000 0.226 139 D C 0.258 176.115 176.300 -0.739 0.000 1.020 139 D CA 1.075 54.895 54.000 -0.300 0.000 0.892 139 D CB 0.650 41.330 40.800 -0.200 0.000 0.900 139 D HN -0.706 7.542 8.370 0.016 0.132 0.531 140 G N -3.899 104.636 108.800 -0.441 0.000 2.692 140 G HA2 0.079 3.491 3.960 -0.914 0.000 0.201 140 G HA3 0.079 3.993 3.960 -0.078 0.000 0.201 140 G C -0.659 174.126 174.900 -0.191 0.000 1.063 140 G CA -0.157 44.656 45.100 -0.478 0.000 0.790 140 G HN -0.833 7.187 8.290 -0.130 0.193 0.599 141 D N 2.901 123.247 120.400 -0.090 0.000 2.422 141 D HA 0.204 4.836 4.640 -0.013 0.000 0.227 141 D C 0.919 177.185 176.300 -0.057 0.000 1.190 141 D CA -0.605 53.375 54.000 -0.034 0.000 0.905 141 D CB -0.548 40.261 40.800 0.015 0.000 1.034 141 D HN -0.094 8.234 8.370 -0.069 0.000 0.507 142 K N 5.220 125.580 120.400 -0.066 0.000 2.211 142 K HA -0.159 4.111 4.320 -0.083 0.000 0.203 142 K C 0.771 177.351 176.600 -0.034 0.000 1.050 142 K CA 1.818 58.066 56.287 -0.065 0.000 0.945 142 K CB -0.238 32.220 32.500 -0.070 0.000 0.732 142 K HN 0.013 8.224 8.250 -0.065 0.000 0.451 143 N N -4.162 114.532 118.700 -0.011 0.000 2.236 143 N HA -0.012 4.724 4.740 -0.006 0.000 0.196 143 N C -0.541 174.973 175.510 0.006 0.000 1.114 143 N CA -1.373 51.678 53.050 0.001 0.000 0.859 143 N CB -0.592 37.906 38.487 0.018 0.000 0.982 143 N HN -0.490 7.858 8.380 -0.004 0.030 0.493 144 N N -1.515 117.187 118.700 0.003 0.000 2.710 144 N HA -0.331 4.415 4.740 0.010 0.000 0.249 144 N C -0.648 174.873 175.510 0.019 0.000 1.059 144 N CA 1.328 54.383 53.050 0.008 0.000 0.720 144 N CB -0.814 37.673 38.487 -0.000 0.000 0.983 144 N HN -0.312 7.865 8.380 -0.005 0.199 0.544 145 D N -1.856 118.562 120.400 0.031 0.000 2.349 145 D HA -0.038 4.613 4.640 0.019 0.000 0.224 145 D C -0.098 176.224 176.300 0.037 0.000 1.029 145 D CA -0.465 53.554 54.000 0.031 0.000 0.879 145 D CB 0.119 40.943 40.800 0.039 0.000 0.906 145 D HN -0.463 8.338 8.370 0.038 -0.409 0.528 146 G N -3.166 105.663 108.800 0.049 0.000 2.241 146 G HA2 -0.325 3.667 3.960 0.053 0.000 0.244 146 G HA3 -0.325 3.662 3.960 0.045 0.000 0.244 146 G C -1.512 173.443 174.900 0.091 0.000 0.998 146 G CA 0.148 45.283 45.100 0.057 0.000 0.621 146 G HN 0.393 8.692 8.290 0.046 0.019 0.519 147 R N -1.363 119.210 120.500 0.120 0.000 2.744 147 R HA 0.674 5.320 4.340 0.199 -0.187 0.279 147 R C -1.299 175.160 176.300 0.265 0.000 0.977 147 R CA -1.757 54.464 56.100 0.202 0.000 0.906 147 R CB 3.618 34.046 30.300 0.214 0.000 1.197 147 R HN -0.598 7.610 8.270 0.104 0.124 0.463 148 I N 2.267 123.033 120.570 0.326 0.000 2.354 148 I HA 0.096 4.548 4.170 0.238 -0.139 0.292 148 I C -1.239 175.157 176.117 0.466 0.000 0.989 148 I CA -0.593 60.903 61.300 0.327 0.000 1.188 148 I CB 1.922 40.059 38.000 0.229 0.000 1.342 148 I HN 0.129 8.545 8.210 0.343 0.000 0.457 149 D N 6.859 127.434 120.400 0.293 0.000 2.549 149 D HA 0.544 5.535 4.640 0.241 -0.206 0.270 149 D C 0.592 176.796 176.300 -0.159 0.000 1.181 149 D CA -2.718 51.342 54.000 0.101 0.000 1.070 149 D CB 1.727 42.450 40.800 -0.129 0.000 1.154 149 D HN 0.641 9.497 8.370 0.222 -0.353 0.602 150 Y N -0.099 119.845 120.300 -0.593 0.000 2.384 150 Y HA -0.442 3.047 4.550 -1.770 0.000 0.289 150 Y C 0.469 176.124 175.900 -0.409 0.000 1.152 150 Y CA 4.225 61.776 58.100 -0.915 0.000 1.258 150 Y CB 0.201 38.329 38.460 -0.554 0.000 0.979 150 Y HN 0.469 8.684 8.280 -0.109 0.000 0.549 151 D N -1.033 119.217 120.400 -0.251 0.000 2.144 151 D HA -0.235 4.218 4.640 -0.312 0.000 0.207 151 D C 1.734 177.928 176.300 -0.178 0.000 0.970 151 D CA 4.071 57.942 54.000 -0.215 0.000 0.853 151 D CB 0.149 40.902 40.800 -0.078 0.000 1.007 151 D HN -0.202 8.168 8.370 -0.134 -0.081 0.469 152 E N 0.461 120.607 120.200 -0.090 0.000 2.106 152 E HA -0.267 4.030 4.350 -0.089 0.000 0.192 152 E C 2.653 179.212 176.600 -0.069 0.000 0.984 152 E CA 2.635 58.995 56.400 -0.066 0.000 0.806 152 E CB 0.079 29.777 29.700 -0.003 0.000 0.750 152 E HN 0.486 9.363 8.360 -0.050 -0.547 0.458 153 F N -0.385 119.461 119.950 -0.174 0.000 2.407 153 F HA -0.191 4.398 4.527 0.104 0.000 0.299 153 F C 1.884 177.555 175.800 -0.215 0.000 1.097 153 F CA 2.460 60.376 58.000 -0.139 0.000 1.422 153 F CB 0.432 39.257 39.000 -0.292 0.000 1.067 153 F HN 0.622 8.794 8.300 -0.008 0.124 0.539 154 L N -1.314 119.805 121.223 -0.173 0.000 2.079 154 L HA -0.332 3.836 4.340 -0.287 0.000 0.210 154 L C 2.155 178.960 176.870 -0.107 0.000 1.081 154 L CA 3.210 57.893 54.840 -0.262 0.000 0.752 154 L CB -1.160 40.636 42.059 -0.439 0.000 0.896 154 L HN -0.565 7.363 8.230 -0.273 0.138 0.433 155 E N -1.714 118.427 120.200 -0.097 0.000 2.285 155 E HA -0.215 4.082 4.350 -0.088 0.000 0.194 155 E C 2.561 179.127 176.600 -0.056 0.000 0.997 155 E CA 2.518 58.859 56.400 -0.098 0.000 0.845 155 E CB -0.378 29.232 29.700 -0.151 0.000 0.782 155 E HN -0.547 7.726 8.360 -0.119 0.016 0.491 156 F N -0.817 119.063 119.950 -0.117 0.000 2.641 156 F HA -0.142 4.306 4.527 -0.132 0.000 0.298 156 F C -0.111 175.681 175.800 -0.013 0.000 1.146 156 F CA 1.449 59.379 58.000 -0.117 0.000 1.464 156 F CB 0.177 38.990 39.000 -0.311 0.000 1.101 156 F HN -0.445 7.746 8.300 0.094 0.165 0.585 157 M N -4.633 115.085 119.600 0.197 0.000 2.416 157 M HA 0.092 4.666 4.480 0.157 0.000 0.337 157 M C -0.619 175.717 176.300 0.060 0.000 1.074 157 M CA -0.804 54.575 55.300 0.130 0.000 0.968 157 M CB 1.215 33.876 32.600 0.102 0.000 1.472 157 M HN -0.828 7.464 8.290 0.130 0.077 0.539 158 K N -0.211 120.207 120.400 0.030 0.000 2.589 158 K HA -0.051 4.267 4.320 -0.004 0.000 0.204 158 K C 0.288 176.892 176.600 0.005 0.000 1.029 158 K CA 0.501 56.787 56.287 -0.002 0.000 1.177 158 K CB -0.045 32.435 32.500 -0.033 0.000 0.902 158 K HN -0.524 7.568 8.250 0.033 0.177 0.501 159 G N -1.933 106.884 108.800 0.028 0.000 2.284 159 G HA2 -0.266 3.713 3.960 0.031 0.000 0.201 159 G HA3 -0.266 3.702 3.960 0.012 0.000 0.201 159 G C 0.256 175.177 174.900 0.036 0.000 0.998 159 G CA -0.036 45.080 45.100 0.026 0.000 0.651 159 G HN -0.238 7.960 8.290 0.048 0.122 0.489 160 V N -3.669 116.271 119.914 0.042 0.000 2.370 160 V HA -0.308 3.824 4.120 0.020 0.000 0.252 160 V C 0.080 176.227 176.094 0.088 0.000 1.068 160 V CA 2.340 64.671 62.300 0.052 0.000 1.061 160 V CB 0.025 31.880 31.823 0.053 0.000 0.656 160 V HN -0.086 8.064 8.190 0.035 0.060 0.455 161 E N 0.000 120.266 120.200 0.111 0.000 0.000 161 E HA 0.000 4.406 4.350 0.093 0.000 0.000 161 E CA 0.000 56.462 56.400 0.103 0.000 0.000 161 E CB 0.000 29.778 29.700 0.130 0.000 0.000 161 E HN 0.000 8.414 8.360 0.117 0.016 0.000