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 3ctn_1_A DATA FIRST_RESID 86 DATA SEQUENCE KDDSKGKTEE ELSDLFRMFD KNADGYIDLE ELKIMLQATG ETITEDDIEE DATA SEQUENCE LMKDGDKNND GRIDYDEFLE FMKGVE 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 86 K HA 0.000 4.325 4.320 0.009 0.000 0.000 86 K C 0.000 176.605 176.600 0.009 0.000 0.000 86 K CA 0.000 56.292 56.287 0.008 0.000 0.000 86 K CB 0.000 32.505 32.500 0.009 0.000 0.000 87 D N 1.719 122.125 120.400 0.010 0.000 2.464 87 D HA 0.022 4.669 4.640 0.011 0.000 0.272 87 D C -1.168 175.141 176.300 0.014 0.000 1.224 87 D CA 0.759 54.765 54.000 0.011 0.000 1.118 87 D CB 0.702 41.508 40.800 0.010 0.000 1.710 87 D HN 0.364 8.740 8.370 0.011 0.000 0.479 88 D N -1.847 118.561 120.400 0.014 0.000 3.484 88 D HA 0.152 4.803 4.640 0.019 0.000 0.315 88 D C -0.717 175.593 176.300 0.016 0.000 1.516 88 D CA -0.127 53.883 54.000 0.017 0.000 0.755 88 D CB 0.739 41.548 40.800 0.017 0.000 1.306 88 D HN -0.237 8.140 8.370 0.013 0.000 0.615 89 S N -0.202 115.507 115.700 0.015 0.000 2.500 89 S HA -0.266 4.211 4.470 0.013 0.000 0.239 89 S C -0.205 174.405 174.600 0.018 0.000 0.989 89 S CA 1.149 59.358 58.200 0.015 0.000 0.951 89 S CB 0.216 63.425 63.200 0.014 0.000 0.759 89 S HN -0.289 8.030 8.310 0.015 0.000 0.523 90 K N -2.167 118.245 120.400 0.021 0.000 0.841 90 K HA -0.214 4.125 4.320 0.030 0.000 0.809 90 K C -1.479 175.137 176.600 0.026 0.000 2.059 90 K CA 0.453 56.756 56.287 0.026 0.000 1.442 90 K CB 0.142 32.656 32.500 0.023 0.000 2.678 90 K HN -0.728 7.466 8.250 0.021 0.069 0.259 91 G N -1.026 107.792 108.800 0.031 0.000 2.927 91 G HA2 -0.191 3.785 3.960 0.027 0.000 0.234 91 G HA3 -0.191 3.785 3.960 0.028 0.000 0.234 91 G C -1.930 172.993 174.900 0.039 0.000 3.444 91 G CA -0.388 44.730 45.100 0.030 0.000 0.715 91 G HN -0.228 8.083 8.290 0.035 0.000 0.422 92 K N 2.493 122.919 120.400 0.044 0.000 2.483 92 K HA 0.362 4.718 4.320 0.060 0.000 0.256 92 K C -0.885 175.748 176.600 0.055 0.000 0.961 92 K CA -1.006 55.316 56.287 0.058 0.000 0.873 92 K CB 1.322 33.865 32.500 0.071 0.000 1.107 92 K HN -0.243 8.031 8.250 0.040 0.000 0.432 93 T N 0.949 115.537 114.554 0.057 0.000 2.892 93 T HA 0.156 4.532 4.350 0.043 0.000 0.280 93 T C 0.964 175.705 174.700 0.067 0.000 1.004 93 T CA -1.893 60.238 62.100 0.052 0.000 0.950 93 T CB 1.910 70.805 68.868 0.044 0.000 1.309 93 T HN -0.031 8.244 8.240 0.059 0.000 0.592 94 E N -0.691 119.545 120.200 0.059 0.000 2.333 94 E HA -0.330 4.066 4.350 0.076 0.000 0.198 94 E C 1.170 177.827 176.600 0.094 0.000 1.007 94 E CA 2.608 59.050 56.400 0.070 0.000 0.845 94 E CB -0.177 29.552 29.700 0.048 0.000 0.766 94 E HN 0.438 8.826 8.360 0.047 0.000 0.507 95 E N -2.737 117.516 120.200 0.088 0.000 2.170 95 E HA -0.142 4.277 4.350 0.116 0.000 0.191 95 E C 2.031 178.697 176.600 0.111 0.000 0.981 95 E CA 1.797 58.257 56.400 0.099 0.000 0.830 95 E CB 0.139 29.882 29.700 0.073 0.000 0.775 95 E HN -0.714 7.626 8.360 0.073 0.063 0.470 96 E N -0.707 119.556 120.200 0.104 0.000 2.427 96 E HA -0.107 4.301 4.350 0.095 0.000 0.196 96 E C 2.061 178.758 176.600 0.162 0.000 1.028 96 E CA 1.544 58.011 56.400 0.112 0.000 0.864 96 E CB -0.473 29.284 29.700 0.096 0.000 0.813 96 E HN -0.614 7.704 8.360 0.093 0.098 0.514 97 L N -1.367 119.973 121.223 0.196 0.000 2.072 97 L HA -0.323 4.237 4.340 0.368 0.000 0.205 97 L C 1.233 178.281 176.870 0.297 0.000 1.079 97 L CA 3.402 58.435 54.840 0.321 0.000 0.752 97 L CB -0.338 41.909 42.059 0.312 0.000 0.906 97 L HN -0.682 7.479 8.230 0.164 0.167 0.436 98 S N -0.143 115.701 115.700 0.241 0.000 2.381 98 S HA -0.484 4.233 4.470 0.411 0.000 0.230 98 S C 1.602 176.274 174.600 0.119 0.000 1.052 98 S CA 3.447 61.826 58.200 0.297 0.000 1.068 98 S CB -0.683 62.738 63.200 0.368 0.000 0.918 98 S HN 0.142 8.587 8.310 0.226 0.000 0.448 99 D N 0.825 121.280 120.400 0.093 0.000 2.144 99 D HA -0.189 4.433 4.640 -0.031 0.000 0.199 99 D C 2.177 178.511 176.300 0.057 0.000 0.984 99 D CA 2.899 56.916 54.000 0.028 0.000 0.834 99 D CB -0.352 40.470 40.800 0.036 0.000 0.955 99 D HN -0.210 8.234 8.370 0.119 -0.003 0.465 100 L N -1.247 120.079 121.223 0.171 0.000 2.127 100 L HA -0.344 4.182 4.340 0.309 0.000 0.211 100 L C 1.992 179.080 176.870 0.363 0.000 1.089 100 L CA 2.498 57.556 54.840 0.363 0.000 0.757 100 L CB -0.384 42.009 42.059 0.557 0.000 0.899 100 L HN -0.944 7.312 8.230 0.195 0.091 0.434 101 F N 0.859 120.583 119.950 -0.377 0.000 2.074 101 F HA -0.297 3.832 4.527 -0.663 0.000 0.293 101 F C 1.242 176.891 175.800 -0.251 0.000 1.116 101 F CA 1.435 58.971 58.000 -0.774 0.000 1.212 101 F CB -0.282 37.853 39.000 -1.442 0.000 0.998 101 F HN -0.415 7.673 8.300 -0.135 0.131 0.471 102 R N -2.639 117.640 120.500 -0.369 0.000 2.328 102 R HA -0.312 3.664 4.340 -0.606 0.000 0.207 102 R C 1.593 177.790 176.300 -0.172 0.000 1.056 102 R CA 2.169 58.019 56.100 -0.417 0.000 1.016 102 R CB -0.262 29.807 30.300 -0.386 0.000 0.872 102 R HN -0.722 7.366 8.270 -0.303 0.000 0.471 103 M N -3.401 116.157 119.600 -0.069 0.000 2.534 103 M HA -0.047 4.355 4.480 -0.131 0.000 0.263 103 M C 0.416 176.633 176.300 -0.139 0.000 1.152 103 M CA 1.504 56.736 55.300 -0.112 0.000 1.145 103 M CB 1.126 33.651 32.600 -0.126 0.000 1.333 103 M HN -0.362 7.735 8.290 -0.010 0.187 0.477 104 F N -2.870 117.125 119.950 0.076 0.000 2.727 104 F HA 0.017 4.591 4.527 0.079 0.000 0.302 104 F C -0.505 175.357 175.800 0.103 0.000 1.097 104 F CA 0.084 58.148 58.000 0.107 0.000 1.330 104 F CB 0.985 40.092 39.000 0.178 0.000 1.084 104 F HN -0.600 7.780 8.300 0.310 0.106 0.578 105 D N 0.964 121.497 120.400 0.222 0.000 2.482 105 D HA -0.138 4.644 4.640 0.237 0.000 0.244 105 D C 0.371 176.735 176.300 0.106 0.000 1.242 105 D CA 0.003 54.101 54.000 0.163 0.000 1.097 105 D CB -0.618 40.200 40.800 0.030 0.000 1.109 105 D HN -0.624 7.765 8.370 0.139 0.065 0.510 106 K N 6.209 126.689 120.400 0.134 0.000 2.074 106 K HA -0.275 4.088 4.320 0.072 0.000 0.209 106 K C 0.825 177.463 176.600 0.063 0.000 1.048 106 K CA 2.160 58.501 56.287 0.091 0.000 0.926 106 K CB -0.002 32.560 32.500 0.105 0.000 0.713 106 K HN 0.070 8.412 8.250 0.180 0.016 0.444 107 N N -4.091 114.654 118.700 0.074 0.000 2.354 107 N HA -0.169 4.600 4.740 0.048 0.000 0.179 107 N C -0.897 174.638 175.510 0.043 0.000 1.021 107 N CA 0.087 53.172 53.050 0.059 0.000 0.887 107 N CB 0.709 39.242 38.487 0.077 0.000 0.974 107 N HN -0.323 8.261 8.380 0.096 -0.146 0.437 108 A N -1.810 121.033 122.820 0.038 0.000 2.546 108 A HA -0.241 4.201 4.320 -0.037 -0.144 0.295 108 A C -0.848 176.739 177.584 0.006 0.000 1.455 108 A CA 0.783 52.817 52.037 -0.005 0.000 0.730 108 A CB -2.283 16.708 19.000 -0.016 0.000 1.111 108 A HN -0.438 7.812 8.150 0.059 -0.065 0.411 109 D N -0.698 119.727 120.400 0.041 0.000 2.582 109 D HA 0.023 4.696 4.640 0.055 0.000 0.246 109 D C 0.884 177.269 176.300 0.142 0.000 1.334 109 D CA -0.672 53.381 54.000 0.089 0.000 0.805 109 D CB 1.137 42.016 40.800 0.131 0.000 1.087 109 D HN -0.388 8.346 8.370 0.058 -0.330 0.499 110 G N -0.120 108.655 108.800 -0.041 0.000 2.258 110 G HA2 -0.416 3.248 3.960 -0.494 0.000 0.233 110 G HA3 -0.416 3.405 3.960 -0.232 0.000 0.233 110 G C -1.891 172.642 174.900 -0.612 0.000 1.006 110 G CA 0.643 45.535 45.100 -0.347 0.000 0.620 110 G HN -0.059 8.388 8.290 -0.097 -0.215 0.511 111 Y N -2.940 117.470 120.300 0.182 0.000 2.669 111 Y HA 0.498 5.462 4.550 0.690 0.000 0.335 111 Y C -1.888 174.180 175.900 0.279 0.000 1.116 111 Y CA -1.351 56.961 58.100 0.353 0.000 1.081 111 Y CB 3.589 42.169 38.460 0.199 0.000 1.297 111 Y HN -0.824 7.889 8.280 0.363 -0.215 0.484 112 I N -2.574 118.221 120.570 0.374 0.000 3.108 112 I HA 0.720 5.245 4.170 0.211 -0.228 0.312 112 I C -1.705 174.487 176.117 0.125 0.000 1.095 112 I CA -2.501 58.927 61.300 0.213 0.000 1.000 112 I CB 4.373 42.472 38.000 0.164 0.000 1.229 112 I HN -0.256 8.167 8.210 0.355 0.000 0.454 113 D N -2.242 118.207 120.400 0.082 0.000 2.645 113 D HA 0.487 5.311 4.640 0.048 -0.155 0.228 113 D C 0.941 177.260 176.300 0.032 0.000 1.148 113 D CA -1.779 52.253 54.000 0.053 0.000 0.860 113 D CB 2.503 43.337 40.800 0.057 0.000 1.548 113 D HN -0.359 8.228 8.370 0.086 -0.166 0.460 114 L N 0.521 121.760 121.223 0.027 0.000 2.211 114 L HA -0.493 3.861 4.340 0.024 0.000 0.216 114 L C 1.077 177.964 176.870 0.029 0.000 1.092 114 L CA 3.880 58.736 54.840 0.027 0.000 0.767 114 L CB 0.189 42.266 42.059 0.030 0.000 0.894 114 L HN 0.399 8.647 8.230 0.030 0.000 0.437 115 E N -2.191 118.029 120.200 0.033 0.000 2.047 115 E HA -0.427 3.942 4.350 0.033 0.000 0.191 115 E C 2.308 178.935 176.600 0.044 0.000 0.987 115 E CA 3.665 60.087 56.400 0.036 0.000 0.799 115 E CB -0.302 29.421 29.700 0.038 0.000 0.752 115 E HN 0.206 8.537 8.360 0.035 0.050 0.449 116 E N -0.701 119.530 120.200 0.052 0.000 2.158 116 E HA -0.229 4.166 4.350 0.076 0.000 0.191 116 E C 2.525 179.159 176.600 0.056 0.000 0.982 116 E CA 2.347 58.789 56.400 0.071 0.000 0.823 116 E CB 0.055 29.811 29.700 0.094 0.000 0.766 116 E HN -0.395 8.292 8.360 0.053 -0.295 0.468 117 L N -0.206 121.025 121.223 0.014 0.000 2.129 117 L HA -0.347 3.933 4.340 -0.100 0.000 0.212 117 L C 1.275 178.138 176.870 -0.011 0.000 1.087 117 L CA 3.739 58.551 54.840 -0.046 0.000 0.757 117 L CB -0.073 41.948 42.059 -0.064 0.000 0.896 117 L HN -0.081 8.159 8.230 0.016 0.000 0.434 118 K N -2.130 118.283 120.400 0.021 0.000 2.057 118 K HA -0.388 3.947 4.320 0.024 0.000 0.206 118 K C 2.115 178.741 176.600 0.042 0.000 1.050 118 K CA 3.426 59.730 56.287 0.029 0.000 0.935 118 K CB -0.297 32.222 32.500 0.033 0.000 0.715 118 K HN -0.747 7.492 8.250 0.027 0.027 0.439 119 I N -0.305 120.304 120.570 0.065 0.000 2.315 119 I HA -0.482 3.862 4.170 0.086 -0.122 0.248 119 I C 1.427 177.636 176.117 0.154 0.000 1.117 119 I CA 2.996 64.356 61.300 0.101 0.000 1.404 119 I CB 0.065 38.133 38.000 0.112 0.000 1.071 119 I HN -0.519 7.637 8.210 0.063 0.091 0.419 120 M N -0.095 119.583 119.600 0.131 0.000 2.202 120 M HA -0.361 4.486 4.480 0.612 0.000 0.262 120 M C 1.051 177.330 176.300 -0.036 0.000 1.063 120 M CA 4.055 59.383 55.300 0.047 0.000 1.097 120 M CB 0.025 32.376 32.600 -0.415 0.000 1.382 120 M HN -0.473 7.773 8.290 0.085 0.096 0.413 121 L N -4.775 116.433 121.223 -0.025 0.000 2.156 121 L HA -0.300 4.019 4.340 -0.034 0.000 0.208 121 L C 2.225 179.132 176.870 0.062 0.000 1.095 121 L CA 2.231 57.071 54.840 -0.000 0.000 0.770 121 L CB -0.854 41.206 42.059 0.003 0.000 0.914 121 L HN -0.804 7.301 8.230 -0.014 0.116 0.439 122 Q N -1.517 118.334 119.800 0.084 0.000 2.226 122 Q HA -0.314 4.064 4.340 0.064 0.000 0.204 122 Q C 2.231 178.301 176.000 0.118 0.000 0.975 122 Q CA 2.998 58.853 55.803 0.086 0.000 0.866 122 Q CB -0.433 28.354 28.738 0.080 0.000 0.915 122 Q HN -0.653 7.565 8.270 0.082 0.101 0.440 123 A N -2.573 120.364 122.820 0.194 0.000 2.067 123 A HA -0.115 4.294 4.320 0.149 0.000 0.219 123 A C 1.005 178.703 177.584 0.190 0.000 1.158 123 A CA 2.309 54.480 52.037 0.224 0.000 0.661 123 A CB -0.183 19.084 19.000 0.444 0.000 0.801 123 A HN -0.485 7.674 8.150 0.235 0.132 0.452 124 T N -4.321 110.332 114.554 0.165 0.000 3.010 124 T HA 0.119 4.541 4.350 0.121 0.000 0.257 124 T C 0.206 174.949 174.700 0.072 0.000 1.020 124 T CA -1.215 60.956 62.100 0.118 0.000 0.938 124 T CB 1.107 70.041 68.868 0.110 0.000 1.049 124 T HN -0.534 7.625 8.240 0.153 0.173 0.522 125 G N 1.539 110.378 108.800 0.065 0.000 2.754 125 G HA2 -0.302 3.684 3.960 0.043 0.000 0.241 125 G HA3 -0.302 3.681 3.960 0.039 0.000 0.241 125 G C -1.436 173.484 174.900 0.032 0.000 1.281 125 G CA -0.262 44.865 45.100 0.044 0.000 0.971 125 G HN -0.407 7.795 8.290 0.079 0.136 0.569 126 E N -0.268 119.946 120.200 0.022 0.000 2.393 126 E HA -0.374 3.981 4.350 0.008 0.000 0.169 126 E C -1.354 175.254 176.600 0.013 0.000 1.591 126 E CA 0.033 56.441 56.400 0.013 0.000 0.661 126 E CB -1.340 28.365 29.700 0.008 0.000 1.097 126 E HN 0.311 8.685 8.360 0.022 0.000 0.356 127 T N 0.049 114.610 114.554 0.013 0.000 2.829 127 T HA -0.155 4.205 4.350 0.016 0.000 0.293 127 T C -0.316 174.388 174.700 0.008 0.000 0.970 127 T CA 0.998 63.106 62.100 0.013 0.000 1.168 127 T CB -0.119 68.756 68.868 0.012 0.000 0.911 127 T HN -0.094 8.154 8.240 0.013 0.000 0.535 128 I N 2.873 123.449 120.570 0.009 0.000 3.181 128 I HA 0.544 4.716 4.170 0.003 0.000 0.311 128 I C -1.599 174.523 176.117 0.007 0.000 1.287 128 I CA -1.419 59.884 61.300 0.005 0.000 0.958 128 I CB 2.998 40.998 38.000 0.001 0.000 1.294 128 I HN -0.193 8.024 8.210 0.012 0.000 0.467 129 T N -1.415 113.142 114.554 0.005 0.000 2.864 129 T HA 0.221 4.576 4.350 0.009 0.000 0.276 129 T C 0.100 174.804 174.700 0.006 0.000 1.006 129 T CA -1.492 60.612 62.100 0.006 0.000 0.970 129 T CB 2.078 70.948 68.868 0.004 0.000 1.420 129 T HN -0.135 8.106 8.240 0.002 0.000 0.601 130 E N -0.493 119.711 120.200 0.007 0.000 2.516 130 E HA -0.186 4.170 4.350 0.011 0.000 0.199 130 E C 1.324 177.927 176.600 0.004 0.000 1.069 130 E CA 2.051 58.456 56.400 0.008 0.000 0.876 130 E CB -0.116 29.589 29.700 0.009 0.000 0.843 130 E HN 0.332 8.696 8.360 0.007 0.000 0.530 131 D N -0.739 119.661 120.400 0.001 0.000 2.162 131 D HA -0.173 4.465 4.640 -0.003 0.000 0.203 131 D C 1.073 177.369 176.300 -0.008 0.000 0.967 131 D CA 3.122 57.120 54.000 -0.003 0.000 0.840 131 D CB 0.437 41.235 40.800 -0.004 0.000 0.972 131 D HN -0.466 7.819 8.370 0.001 0.087 0.482 132 D N 0.051 120.447 120.400 -0.008 0.000 2.259 132 D HA 0.057 4.684 4.640 -0.021 0.000 0.216 132 D C 2.312 178.605 176.300 -0.012 0.000 0.961 132 D CA 2.447 56.438 54.000 -0.015 0.000 0.878 132 D CB 0.968 41.758 40.800 -0.015 0.000 1.009 132 D HN -0.820 7.547 8.370 -0.004 0.000 0.490 133 I N -0.210 120.360 120.570 0.000 0.000 2.226 133 I HA -0.539 3.641 4.170 0.018 0.000 0.245 133 I C 1.360 177.488 176.117 0.018 0.000 1.100 133 I CA 4.229 65.537 61.300 0.014 0.000 1.374 133 I CB -0.041 37.971 38.000 0.019 0.000 1.057 133 I HN -0.631 7.580 8.210 0.002 0.000 0.413 134 E N -1.203 119.003 120.200 0.011 0.000 2.070 134 E HA -0.489 3.871 4.350 0.018 0.000 0.197 134 E C 2.357 178.960 176.600 0.006 0.000 1.004 134 E CA 3.593 59.999 56.400 0.011 0.000 0.805 134 E CB -0.309 29.394 29.700 0.005 0.000 0.744 134 E HN -0.556 7.808 8.360 0.007 0.000 0.451 135 E N -1.471 118.724 120.200 -0.009 0.000 2.208 135 E HA -0.230 4.108 4.350 -0.020 0.000 0.193 135 E C 2.270 178.846 176.600 -0.040 0.000 0.988 135 E CA 2.450 58.835 56.400 -0.025 0.000 0.828 135 E CB -0.230 29.448 29.700 -0.036 0.000 0.763 135 E HN -0.465 7.888 8.360 -0.011 0.000 0.478 136 L N 0.682 121.885 121.223 -0.034 0.000 2.013 136 L HA -0.309 3.929 4.340 -0.171 0.000 0.212 136 L C 1.609 178.490 176.870 0.018 0.000 1.073 136 L CA 3.161 57.962 54.840 -0.065 0.000 0.753 136 L CB -0.021 42.043 42.059 0.009 0.000 0.890 136 L HN -0.414 7.681 8.230 -0.018 0.124 0.432 137 M N -3.149 116.522 119.600 0.119 0.000 2.254 137 M HA -0.288 4.441 4.480 0.415 0.000 0.265 137 M C 1.636 177.993 176.300 0.095 0.000 1.066 137 M CA 1.528 56.944 55.300 0.193 0.000 1.123 137 M CB -0.499 32.169 32.600 0.113 0.000 1.388 137 M HN -0.558 7.780 8.290 0.081 0.000 0.425 138 K N -0.177 120.243 120.400 0.033 0.000 1.969 138 K HA -0.355 3.974 4.320 0.016 0.000 0.223 138 K C 2.673 179.267 176.600 -0.010 0.000 1.048 138 K CA 3.544 59.836 56.287 0.007 0.000 0.983 138 K CB -0.742 31.751 32.500 -0.011 0.000 0.738 138 K HN -0.631 7.550 8.250 0.024 0.083 0.446 139 D N -3.940 116.430 120.400 -0.051 0.000 2.350 139 D HA -0.173 4.434 4.640 -0.055 0.000 0.216 139 D C 1.055 177.295 176.300 -0.100 0.000 0.968 139 D CA 1.857 55.809 54.000 -0.080 0.000 0.894 139 D CB -0.788 39.942 40.800 -0.116 0.000 0.909 139 D HN -0.460 7.873 8.370 -0.062 0.000 0.520 140 G N -1.586 107.170 108.800 -0.074 0.000 2.464 140 G HA2 -0.202 3.634 3.960 -0.206 0.000 0.217 140 G HA3 -0.202 3.998 3.960 0.261 -0.084 0.217 140 G C -0.558 174.451 174.900 0.181 0.000 1.138 140 G CA 0.086 45.209 45.100 0.038 0.000 0.793 140 G HN -0.692 7.389 8.290 -0.040 0.184 0.539 141 D N 1.088 121.550 120.400 0.102 0.000 2.325 141 D HA 0.029 4.717 4.640 0.080 0.000 0.251 141 D C -0.262 176.060 176.300 0.036 0.000 1.196 141 D CA -0.236 53.806 54.000 0.070 0.000 0.866 141 D CB 0.775 41.607 40.800 0.053 0.000 1.101 141 D HN -0.555 7.725 8.370 0.074 0.134 0.476 142 K N 5.997 126.418 120.400 0.035 0.000 2.209 142 K HA -0.235 4.089 4.320 0.007 0.000 0.204 142 K C 0.189 176.800 176.600 0.019 0.000 1.048 142 K CA 2.058 58.357 56.287 0.020 0.000 0.940 142 K CB 0.239 32.755 32.500 0.026 0.000 0.729 142 K HN 0.432 8.709 8.250 0.045 0.000 0.451 143 N N -5.842 112.873 118.700 0.025 0.000 2.184 143 N HA 0.015 4.764 4.740 0.015 0.000 0.234 143 N C -1.712 173.809 175.510 0.018 0.000 1.282 143 N CA -1.060 52.002 53.050 0.020 0.000 0.877 143 N CB -0.071 38.431 38.487 0.025 0.000 1.184 143 N HN -0.723 7.805 8.380 0.033 -0.129 0.510 144 N N -1.127 117.586 118.700 0.022 0.000 2.607 144 N HA -0.273 4.628 4.740 0.026 -0.146 0.285 144 N C -1.359 174.162 175.510 0.017 0.000 1.151 144 N CA 1.520 54.582 53.050 0.020 0.000 0.749 144 N CB -0.741 37.753 38.487 0.012 0.000 0.923 144 N HN -0.121 8.192 8.380 0.025 0.081 0.552 145 D N -1.137 119.275 120.400 0.020 0.000 2.479 145 D HA 0.194 4.838 4.640 0.008 0.000 0.221 145 D C -0.059 176.247 176.300 0.010 0.000 1.104 145 D CA -0.080 53.928 54.000 0.012 0.000 0.849 145 D CB 1.206 42.012 40.800 0.011 0.000 1.072 145 D HN -0.020 8.787 8.370 0.027 -0.420 0.502 146 G N -0.472 108.339 108.800 0.019 0.000 2.545 146 G HA2 -0.234 3.739 3.960 0.020 0.000 0.195 146 G HA3 -0.234 3.734 3.960 0.012 0.000 0.195 146 G C -2.511 172.407 174.900 0.030 0.000 1.009 146 G CA 0.249 45.360 45.100 0.019 0.000 0.703 146 G HN -0.014 8.549 8.290 0.025 -0.258 0.479 147 R N -1.665 118.857 120.500 0.038 0.000 2.867 147 R HA 0.923 5.435 4.340 0.062 -0.135 0.268 147 R C -2.042 174.307 176.300 0.081 0.000 1.014 147 R CA -2.371 53.770 56.100 0.069 0.000 0.946 147 R CB 3.459 33.813 30.300 0.090 0.000 1.208 147 R HN -0.657 7.570 8.270 0.031 0.061 0.477 148 I N 2.178 122.790 120.570 0.070 0.000 2.362 148 I HA 0.363 4.801 4.170 0.032 -0.249 0.289 148 I C -0.576 175.543 176.117 0.004 0.000 0.994 148 I CA -1.310 59.989 61.300 -0.003 0.000 1.158 148 I CB 2.667 40.567 38.000 -0.166 0.000 1.315 148 I HN 0.225 8.374 8.210 0.075 0.106 0.451 149 D N 7.456 127.920 120.400 0.107 0.000 2.560 149 D HA 0.140 4.975 4.640 0.325 0.000 0.277 149 D C 0.388 176.681 176.300 -0.012 0.000 1.194 149 D CA -1.711 52.417 54.000 0.214 0.000 1.092 149 D CB 1.642 42.738 40.800 0.493 0.000 1.169 149 D HN -0.823 7.794 8.370 0.122 -0.173 0.607 150 Y N -0.866 119.562 120.300 0.214 0.000 2.165 150 Y HA -0.378 4.301 4.550 0.215 0.000 0.286 150 Y C 1.182 177.161 175.900 0.132 0.000 1.155 150 Y CA 3.893 62.113 58.100 0.198 0.000 1.164 150 Y CB 0.469 39.052 38.460 0.205 0.000 0.978 150 Y HN 0.477 9.081 8.280 0.540 0.000 0.513 151 D N -2.539 117.936 120.400 0.125 0.000 2.077 151 D HA -0.335 4.275 4.640 -0.049 0.000 0.197 151 D C 2.221 178.525 176.300 0.007 0.000 0.983 151 D CA 3.781 57.799 54.000 0.029 0.000 0.841 151 D CB -0.307 40.557 40.800 0.107 0.000 0.992 151 D HN -0.406 8.400 8.370 0.266 -0.277 0.450 152 E N -0.277 119.948 120.200 0.042 0.000 2.233 152 E HA -0.366 4.002 4.350 0.030 0.000 0.199 152 E C 2.493 179.101 176.600 0.013 0.000 1.004 152 E CA 2.450 58.869 56.400 0.030 0.000 0.819 152 E CB -0.270 29.456 29.700 0.044 0.000 0.738 152 E HN -0.440 8.239 8.360 0.077 -0.273 0.478 153 F N 0.944 120.753 119.950 -0.235 0.000 2.163 153 F HA -0.282 4.088 4.527 -0.263 0.000 0.297 153 F C 1.060 176.766 175.800 -0.158 0.000 1.094 153 F CA 3.150 60.966 58.000 -0.306 0.000 1.290 153 F CB 0.395 38.996 39.000 -0.666 0.000 1.017 153 F HN -0.237 7.947 8.300 0.015 0.125 0.483 154 L N -1.294 119.964 121.223 0.058 0.000 2.081 154 L HA -0.416 3.965 4.340 0.068 0.000 0.212 154 L C 2.233 179.073 176.870 -0.051 0.000 1.080 154 L CA 3.131 57.961 54.840 -0.017 0.000 0.754 154 L CB -1.078 40.898 42.059 -0.138 0.000 0.893 154 L HN -0.145 7.988 8.230 -0.010 0.091 0.433 155 E N -1.203 118.968 120.200 -0.049 0.000 2.230 155 E HA -0.250 4.062 4.350 -0.063 0.000 0.192 155 E C 1.998 178.541 176.600 -0.094 0.000 0.987 155 E CA 2.161 58.525 56.400 -0.060 0.000 0.841 155 E CB -0.215 29.461 29.700 -0.040 0.000 0.783 155 E HN -0.730 7.601 8.360 -0.035 0.008 0.481 156 F N 1.602 121.384 119.950 -0.279 0.000 2.043 156 F HA -0.443 3.932 4.527 -0.254 0.000 0.297 156 F C 1.891 177.484 175.800 -0.345 0.000 1.121 156 F CA 3.707 61.499 58.000 -0.347 0.000 1.199 156 F CB 0.209 38.881 39.000 -0.547 0.000 0.968 156 F HN -0.585 7.617 8.300 0.003 0.100 0.478 157 M N -3.734 115.779 119.600 -0.145 0.000 2.374 157 M HA -0.249 4.269 4.480 -0.137 -0.120 0.264 157 M C 2.530 178.748 176.300 -0.137 0.000 1.067 157 M CA 2.139 57.352 55.300 -0.145 0.000 1.103 157 M CB -0.944 31.579 32.600 -0.128 0.000 1.402 157 M HN -0.516 7.637 8.290 -0.230 0.000 0.444 158 K N -0.588 119.738 120.400 -0.125 0.000 2.113 158 K HA -0.227 4.054 4.320 -0.065 0.000 0.208 158 K C 1.406 177.934 176.600 -0.120 0.000 1.047 158 K CA 2.357 58.586 56.287 -0.095 0.000 0.928 158 K CB 0.002 32.452 32.500 -0.082 0.000 0.716 158 K HN -0.419 7.620 8.250 -0.126 0.135 0.446 159 G N -4.338 104.355 108.800 -0.180 0.000 3.651 159 G HA2 0.175 4.053 3.960 -0.136 0.000 0.279 159 G HA3 0.175 4.022 3.960 -0.188 0.000 0.279 159 G C -1.286 173.468 174.900 -0.243 0.000 1.024 159 G CA -0.466 44.523 45.100 -0.184 0.000 0.813 159 G HN -0.492 7.650 8.290 -0.226 0.012 0.518 160 V N 2.293 122.047 119.914 -0.267 0.000 2.357 160 V HA 0.178 4.134 4.120 -0.272 0.000 0.281 160 V C -1.752 174.249 176.094 -0.156 0.000 1.015 160 V CA -1.191 60.937 62.300 -0.286 0.000 0.827 160 V CB 1.456 32.967 31.823 -0.520 0.000 1.018 160 V HN -0.531 7.305 8.190 -0.232 0.215 0.432 161 E N 0.000 120.133 120.200 -0.112 0.000 2.725 161 E HA 0.000 4.321 4.350 -0.048 0.000 0.291 161 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 161 E CB 0.000 29.670 29.700 -0.050 0.000 0.812 161 E HN 0.000 8.288 8.360 -0.120 0.000 0.440