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 1u39_1_A DATA FIRST_RESID 79 DATA SEQUENCE PPVTTVLIRR PDLRYQLGFS VQNGIICSLM RGGIAERGGV RVGHRIIEIN DATA SEQUENCE GQSVVATPHE KIVHILSNAV GEIHMKTMPA 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 79 P HA 0.000 4.403 4.420 -0.028 0.000 0.216 79 P C 0.000 177.282 177.300 -0.030 0.000 1.155 79 P CA 0.000 63.086 63.100 -0.024 0.000 0.800 79 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 80 P HA 0.095 4.492 4.420 -0.039 0.000 0.225 80 P C -1.705 175.548 177.300 -0.078 0.000 1.768 80 P CA -0.449 62.615 63.100 -0.059 0.000 0.943 80 P CB -0.770 30.882 31.700 -0.080 0.000 1.936 81 V N 2.380 122.266 119.914 -0.046 0.000 2.432 81 V HA 0.104 4.367 4.120 -0.059 -0.178 0.275 81 V C -0.400 175.691 176.094 -0.005 0.000 1.043 81 V CA -1.012 61.268 62.300 -0.034 0.000 0.925 81 V CB 1.395 33.208 31.823 -0.018 0.000 0.985 81 V HN -0.151 7.935 8.190 -0.032 0.085 0.466 82 T N 11.898 126.463 114.554 0.018 0.000 2.867 82 T HA 0.316 4.685 4.350 0.033 0.000 0.282 82 T C -1.565 173.157 174.700 0.038 0.000 1.000 82 T CA -0.413 61.715 62.100 0.046 0.000 1.042 82 T CB 2.260 71.192 68.868 0.106 0.000 0.973 82 T HN 0.290 8.538 8.240 0.013 0.000 0.465 83 T N 7.824 122.396 114.554 0.030 0.000 2.770 83 T HA 0.449 5.041 4.350 0.036 -0.221 0.297 83 T C -0.500 174.215 174.700 0.025 0.000 0.997 83 T CA -0.506 61.614 62.100 0.033 0.000 0.949 83 T CB 0.779 69.670 68.868 0.039 0.000 0.941 83 T HN 0.248 8.504 8.240 0.026 0.000 0.457 84 V N 8.161 128.086 119.914 0.017 0.000 2.387 84 V HA -0.071 4.170 4.120 -0.021 -0.134 0.260 84 V C -1.710 174.408 176.094 0.040 0.000 1.054 84 V CA 0.115 62.413 62.300 -0.003 0.000 0.967 84 V CB -0.503 31.290 31.823 -0.051 0.000 1.036 84 V HN 0.488 8.691 8.190 0.020 0.000 0.481 85 L N 9.713 130.960 121.223 0.039 0.000 2.417 85 L HA 0.565 5.198 4.340 0.104 -0.231 0.258 85 L C -0.034 176.866 176.870 0.051 0.000 1.088 85 L CA -1.678 53.200 54.840 0.063 0.000 0.975 85 L CB 0.175 42.261 42.059 0.046 0.000 1.341 85 L HN -0.629 7.478 8.230 0.018 0.134 0.431 86 I N 3.813 124.426 120.570 0.071 0.000 2.662 86 I HA -0.020 4.180 4.170 0.051 0.000 0.291 86 I C -1.340 174.813 176.117 0.059 0.000 1.046 86 I CA -0.104 61.239 61.300 0.071 0.000 1.361 86 I CB 1.546 39.617 38.000 0.118 0.000 1.429 86 I HN 0.523 8.786 8.210 0.088 0.000 0.558 87 R N 4.133 124.654 120.500 0.035 0.000 2.288 87 R HA 0.304 4.765 4.340 0.021 -0.108 0.326 87 R C -0.950 175.348 176.300 -0.003 0.000 0.959 87 R CA -1.555 54.551 56.100 0.010 0.000 0.834 87 R CB 0.238 30.527 30.300 -0.020 0.000 1.157 87 R HN 0.203 8.492 8.270 0.032 0.000 0.470 88 R N 4.346 124.855 120.500 0.016 0.000 2.358 88 R HA 0.551 4.896 4.340 0.009 0.000 0.309 88 R C -1.346 174.967 176.300 0.022 0.000 1.026 88 R CA -3.253 52.863 56.100 0.027 0.000 0.909 88 R CB 2.439 32.779 30.300 0.067 0.000 1.153 88 R HN 0.707 8.884 8.270 0.028 0.110 0.515 89 P HA 0.078 4.500 4.420 0.004 0.000 0.222 89 P C -1.022 176.339 177.300 0.103 0.000 1.153 89 P CA 1.558 64.661 63.100 0.005 0.000 0.798 89 P CB 0.300 31.944 31.700 -0.093 0.000 0.796 90 D N -4.187 116.337 120.400 0.207 0.000 2.867 90 D HA 0.102 4.819 4.640 0.128 0.000 0.308 90 D C -0.722 175.672 176.300 0.158 0.000 1.202 90 D CA -1.292 52.829 54.000 0.202 0.000 1.035 90 D CB 2.305 43.263 40.800 0.264 0.000 1.427 90 D HN -0.893 7.594 8.370 0.240 0.027 0.570 91 L N -2.229 119.050 121.223 0.093 0.000 2.556 91 L HA 0.148 4.529 4.340 0.068 0.000 0.226 91 L C 0.409 177.292 176.870 0.022 0.000 1.089 91 L CA 0.897 55.770 54.840 0.055 0.000 0.864 91 L CB 0.529 42.606 42.059 0.031 0.000 1.067 91 L HN 0.126 8.399 8.230 0.072 0.000 0.477 92 R N -1.870 118.611 120.500 -0.031 0.000 2.480 92 R HA -0.012 4.281 4.340 -0.079 0.000 0.277 92 R C -1.147 175.027 176.300 -0.211 0.000 1.008 92 R CA -0.053 55.971 56.100 -0.127 0.000 1.090 92 R CB -0.495 29.692 30.300 -0.189 0.000 1.234 92 R HN -0.511 7.746 8.270 -0.022 0.000 0.549 93 Y N 1.977 122.276 120.300 -0.001 0.000 2.587 93 Y HA 0.035 4.586 4.550 0.002 0.000 0.328 93 Y C -1.127 174.772 175.900 -0.002 0.000 0.980 93 Y CA -2.128 55.973 58.100 0.003 0.000 1.272 93 Y CB -0.134 38.333 38.460 0.011 0.000 1.094 93 Y HN -0.461 7.796 8.280 0.129 0.100 0.503 94 Q N 4.374 124.250 119.800 0.127 0.000 2.386 94 Q HA -0.130 4.220 4.340 0.017 0.000 0.282 94 Q C -0.605 175.445 176.000 0.084 0.000 1.050 94 Q CA 0.519 56.357 55.803 0.058 0.000 0.918 94 Q CB 0.815 29.564 28.738 0.018 0.000 1.266 94 Q HN 0.311 8.636 8.270 0.091 0.000 0.423 95 L N 2.744 123.986 121.223 0.033 0.000 2.023 95 L HA -0.178 4.244 4.340 0.136 0.000 0.205 95 L C 1.387 178.368 176.870 0.185 0.000 1.073 95 L CA 1.731 56.641 54.840 0.116 0.000 0.745 95 L CB 0.111 42.243 42.059 0.122 0.000 0.900 95 L HN 0.494 8.696 8.230 -0.047 0.000 0.435 96 G N -6.152 102.733 108.800 0.140 0.000 2.245 96 G HA2 -0.206 3.817 3.960 0.105 0.000 0.116 96 G HA3 -0.206 3.874 3.960 0.200 0.000 0.116 96 G C -1.655 173.441 174.900 0.327 0.000 1.054 96 G CA -0.235 44.979 45.100 0.190 0.000 0.728 96 G HN -0.189 8.088 8.290 -0.021 0.000 0.483 97 F N -5.661 114.293 119.950 0.007 0.000 2.878 97 F HA 0.553 5.191 4.527 -0.002 -0.112 0.322 97 F C -2.735 173.069 175.800 0.006 0.000 1.154 97 F CA -1.431 56.570 58.000 0.001 0.000 0.896 97 F CB 1.906 40.902 39.000 -0.006 0.000 1.313 97 F HN -0.743 7.470 8.300 -0.144 0.000 0.451 98 S N 0.810 116.549 115.700 0.065 0.000 2.536 98 S HA 0.407 4.750 4.470 -0.212 0.000 0.298 98 S C -2.125 172.544 174.600 0.114 0.000 1.083 98 S CA -0.618 57.559 58.200 -0.038 0.000 0.995 98 S CB 2.787 65.988 63.200 0.001 0.000 1.058 98 S HN 0.122 8.587 8.310 0.258 0.000 0.488 99 V N 2.255 122.201 119.914 0.054 0.000 2.628 99 V HA 0.190 4.426 4.120 0.193 0.000 0.306 99 V C -2.353 173.808 176.094 0.113 0.000 1.045 99 V CA -1.952 60.428 62.300 0.133 0.000 0.905 99 V CB 2.206 34.111 31.823 0.136 0.000 0.997 99 V HN 0.487 8.661 8.190 -0.026 0.000 0.436 100 Q N 6.600 126.463 119.800 0.105 0.000 2.771 100 Q HA 0.293 4.695 4.340 0.104 0.000 0.247 100 Q C -0.847 175.207 176.000 0.090 0.000 0.986 100 Q CA -1.395 54.453 55.803 0.075 0.000 0.713 100 Q CB 1.759 30.501 28.738 0.006 0.000 1.241 100 Q HN 0.535 8.872 8.270 0.111 0.000 0.488 101 N N 5.194 123.979 118.700 0.141 0.000 3.078 101 N HA -0.450 4.476 4.740 0.119 -0.114 0.221 101 N C -0.210 175.349 175.510 0.081 0.000 0.163 101 N CA 3.679 56.793 53.050 0.107 0.000 3.866 101 N CB -0.963 37.572 38.487 0.081 0.000 1.005 101 N HN 0.614 9.124 8.380 0.216 0.000 0.246 102 G N -4.846 103.996 108.800 0.070 0.000 3.738 102 G HA2 0.268 4.268 3.960 0.068 0.000 0.241 102 G HA3 0.268 4.258 3.960 0.051 0.000 0.241 102 G C -1.784 173.156 174.900 0.068 0.000 1.068 102 G CA 0.020 45.157 45.100 0.063 0.000 0.899 102 G HN 0.339 8.618 8.290 0.065 0.049 0.519 103 I N -0.382 120.230 120.570 0.070 0.000 2.740 103 I HA 0.563 4.925 4.170 0.076 -0.146 0.303 103 I C -1.457 174.713 176.117 0.088 0.000 1.044 103 I CA -3.203 58.140 61.300 0.071 0.000 1.064 103 I CB 3.336 41.367 38.000 0.052 0.000 1.249 103 I HN -0.254 7.892 8.210 0.068 0.105 0.433 104 I N 2.363 122.986 120.570 0.089 0.000 2.713 104 I HA 0.174 4.611 4.170 0.175 -0.162 0.300 104 I C 0.076 176.243 176.117 0.083 0.000 1.009 104 I CA 0.338 61.707 61.300 0.116 0.000 1.305 104 I CB 0.754 38.798 38.000 0.074 0.000 1.430 104 I HN -0.216 8.039 8.210 0.076 0.000 0.546 105 C N 4.188 123.546 119.300 0.098 0.000 2.877 105 C HA 0.107 4.591 4.460 0.041 0.000 0.273 105 C C -0.824 174.198 174.990 0.054 0.000 1.717 105 C CA -0.347 58.706 59.018 0.058 0.000 1.786 105 C CB 1.171 28.937 27.740 0.043 0.000 1.687 105 C HN 0.328 8.648 8.230 0.150 0.000 0.748 106 S N -0.949 114.796 115.700 0.075 0.000 2.709 106 S HA 0.360 4.854 4.470 0.042 0.000 0.302 106 S C -2.094 172.568 174.600 0.102 0.000 1.127 106 S CA -0.421 57.816 58.200 0.063 0.000 0.905 106 S CB 2.948 66.174 63.200 0.044 0.000 1.151 106 S HN -0.328 8.039 8.310 0.095 0.000 0.510 107 L N 0.031 121.297 121.223 0.073 0.000 2.472 107 L HA 0.371 4.990 4.340 0.161 -0.183 0.260 107 L C -1.147 175.759 176.870 0.060 0.000 0.963 107 L CA -0.230 54.662 54.840 0.087 0.000 0.829 107 L CB 4.335 46.411 42.059 0.029 0.000 1.348 107 L HN 0.195 8.453 8.230 0.047 0.000 0.408 108 M N 3.987 123.632 119.600 0.075 0.000 2.066 108 M HA 0.254 4.757 4.480 0.038 0.000 0.340 108 M C -0.959 175.365 176.300 0.042 0.000 1.053 108 M CA -1.072 54.260 55.300 0.052 0.000 0.983 108 M CB 1.698 34.331 32.600 0.055 0.000 1.520 108 M HN 0.165 8.522 8.290 0.112 0.000 0.428 109 R N 5.315 125.830 120.500 0.025 0.000 2.808 109 R HA -0.163 4.184 4.340 0.013 0.000 0.248 109 R C -0.629 175.683 176.300 0.021 0.000 1.539 109 R CA 0.709 56.819 56.100 0.017 0.000 1.071 109 R CB -2.387 27.919 30.300 0.009 0.000 1.172 109 R HN 0.716 8.999 8.270 0.022 0.000 0.579 110 G N 3.792 112.608 108.800 0.027 0.000 3.845 110 G HA2 -0.073 3.899 3.960 0.020 0.000 0.198 110 G HA3 -0.073 3.905 3.960 0.031 0.000 0.198 110 G C -0.538 174.384 174.900 0.037 0.000 0.890 110 G CA 0.037 45.154 45.100 0.028 0.000 0.885 110 G HN 0.303 8.656 8.290 0.030 -0.045 0.407 111 G N 1.063 109.895 108.800 0.054 0.000 2.716 111 G HA2 0.105 4.108 3.960 0.071 0.000 0.251 111 G HA3 0.105 4.276 3.960 0.099 -0.152 0.251 111 G C 0.780 175.714 174.900 0.056 0.000 1.224 111 G CA -0.600 44.543 45.100 0.072 0.000 0.891 111 G HN -0.451 7.873 8.290 0.057 0.000 0.561 112 I N -0.325 120.281 120.570 0.061 0.000 2.928 112 I HA -0.231 3.948 4.170 0.015 0.000 0.266 112 I C 1.121 177.270 176.117 0.055 0.000 1.234 112 I CA 1.475 62.798 61.300 0.038 0.000 1.483 112 I CB -0.720 37.292 38.000 0.020 0.000 1.097 112 I HN -0.226 8.030 8.210 0.076 0.000 0.455 113 A N -0.043 122.842 122.820 0.107 0.000 1.978 113 A HA -0.422 3.944 4.320 0.075 0.000 0.220 113 A C 1.232 178.790 177.584 -0.043 0.000 1.170 113 A CA 3.452 55.532 52.037 0.071 0.000 0.636 113 A CB -0.676 18.447 19.000 0.205 0.000 0.810 113 A HN -0.137 8.058 8.150 0.148 0.044 0.448 114 E N -3.019 117.172 120.200 -0.016 0.000 2.051 114 E HA -0.370 3.938 4.350 -0.070 0.000 0.192 114 E C 1.836 178.413 176.600 -0.038 0.000 0.991 114 E CA 2.267 58.644 56.400 -0.039 0.000 0.799 114 E CB -0.672 29.019 29.700 -0.016 0.000 0.748 114 E HN -0.486 7.860 8.360 0.022 0.027 0.449 115 R N -0.657 119.832 120.500 -0.019 0.000 2.073 115 R HA -0.236 4.094 4.340 -0.017 0.000 0.234 115 R C 2.399 178.689 176.300 -0.017 0.000 1.134 115 R CA 1.909 58.000 56.100 -0.015 0.000 0.952 115 R CB -0.090 30.205 30.300 -0.008 0.000 0.850 115 R HN -0.660 7.605 8.270 -0.007 0.000 0.433 116 G N -4.222 104.569 108.800 -0.015 0.000 2.639 116 G HA2 -0.179 3.910 3.960 0.005 0.000 0.216 116 G HA3 -0.179 3.732 3.960 -0.008 0.044 0.216 116 G C 0.538 175.420 174.900 -0.030 0.000 1.267 116 G CA 1.582 46.675 45.100 -0.012 0.000 0.801 116 G HN -0.433 7.852 8.290 -0.008 0.000 0.592 117 G N -1.470 107.286 108.800 -0.073 0.000 4.142 117 G HA2 -0.112 3.812 3.960 -0.062 0.000 0.200 117 G HA3 -0.112 3.822 3.960 -0.044 0.000 0.200 117 G C -0.479 174.327 174.900 -0.157 0.000 0.811 117 G CA -0.222 44.831 45.100 -0.078 0.000 0.855 117 G HN -0.582 7.646 8.290 -0.104 0.000 0.455 118 V N 2.537 122.294 119.914 -0.262 0.000 2.699 118 V HA -0.389 3.490 4.120 -0.401 0.000 0.296 118 V C -0.945 174.909 176.094 -0.399 0.000 1.030 118 V CA 1.504 63.529 62.300 -0.458 0.000 1.219 118 V CB 0.118 31.358 31.823 -0.972 0.000 0.848 118 V HN -0.452 7.595 8.190 -0.238 0.000 0.468 119 R N 8.233 128.466 120.500 -0.444 0.000 2.310 119 R HA 0.156 4.257 4.340 -0.399 0.000 0.316 119 R C -1.517 174.504 176.300 -0.465 0.000 1.004 119 R CA -1.841 53.911 56.100 -0.580 0.000 0.900 119 R CB 1.161 30.739 30.300 -1.203 0.000 1.152 119 R HN 0.374 8.407 8.270 -0.395 0.000 0.513 120 V N 4.905 124.665 119.914 -0.257 0.000 2.546 120 V HA -0.302 3.768 4.120 -0.083 0.000 0.279 120 V C -0.037 176.004 176.094 -0.089 0.000 0.968 120 V CA 2.551 64.779 62.300 -0.120 0.000 1.157 120 V CB 0.064 31.856 31.823 -0.053 0.000 0.938 120 V HN 0.658 8.708 8.190 -0.232 0.000 0.464 121 G N 5.989 114.771 108.800 -0.030 0.000 2.485 121 G HA2 -0.196 3.793 3.960 0.048 0.000 0.181 121 G HA3 -0.196 3.794 3.960 0.050 0.000 0.181 121 G C -0.999 174.004 174.900 0.172 0.000 0.999 121 G CA -0.195 44.937 45.100 0.053 0.000 0.721 121 G HN -0.192 8.086 8.290 -0.020 0.000 0.486 122 H N 2.020 121.079 119.070 -0.018 0.000 2.469 122 H HA 0.098 4.668 4.556 -0.014 -0.022 0.289 122 H C -1.661 173.663 175.328 -0.006 0.000 1.595 122 H CA -0.080 55.957 56.048 -0.018 0.000 1.536 122 H CB 1.986 31.728 29.762 -0.034 0.000 1.726 122 H HN 0.112 8.423 8.280 0.052 0.000 0.794 123 R N -0.171 120.406 120.500 0.129 0.000 2.576 123 R HA 0.540 5.106 4.340 0.074 -0.181 0.283 123 R C -0.340 175.995 176.300 0.058 0.000 1.493 123 R CA -1.185 54.956 56.100 0.069 0.000 1.170 123 R CB 1.074 31.394 30.300 0.032 0.000 1.189 123 R HN 0.624 8.951 8.270 0.125 0.017 0.542 124 I N 5.489 126.100 120.570 0.068 0.000 3.045 124 I HA -0.073 4.300 4.170 0.050 -0.173 0.288 124 I C -0.522 175.622 176.117 0.045 0.000 1.238 124 I CA 2.909 64.243 61.300 0.057 0.000 1.396 124 I CB 0.417 38.463 38.000 0.076 0.000 1.355 124 I HN -0.005 8.252 8.210 0.079 0.000 0.601 125 I N -1.656 118.935 120.570 0.034 0.000 2.701 125 I HA 0.286 4.552 4.170 0.029 -0.079 0.293 125 I C -1.117 175.011 176.117 0.018 0.000 0.866 125 I CA 1.075 62.391 61.300 0.026 0.000 2.384 125 I CB 1.259 39.270 38.000 0.019 0.000 1.730 125 I HN 0.504 8.733 8.210 0.033 0.000 0.448 126 E N 2.502 122.710 120.200 0.013 0.000 1.791 126 E HA 0.012 4.505 4.350 0.004 -0.140 0.263 126 E C -0.987 175.605 176.600 -0.012 0.000 1.213 126 E CA 0.243 56.647 56.400 0.006 0.000 0.991 126 E CB -1.463 28.245 29.700 0.013 0.000 1.068 126 E HN -0.086 8.283 8.360 0.015 0.000 0.417 127 I N 3.641 124.194 120.570 -0.028 0.000 2.281 127 I HA -0.105 4.015 4.170 -0.083 0.000 0.293 127 I C -0.242 175.777 176.117 -0.163 0.000 1.085 127 I CA -0.035 61.219 61.300 -0.076 0.000 1.257 127 I CB -1.403 36.577 38.000 -0.034 0.000 1.430 127 I HN 0.837 8.948 8.210 -0.014 0.090 0.489 128 N N 4.638 123.136 118.700 -0.337 0.000 2.713 128 N HA -0.392 3.813 4.740 -0.937 -0.027 0.251 128 N C -0.058 175.393 175.510 -0.098 0.000 1.117 128 N CA 1.541 54.286 53.050 -0.509 0.000 0.770 128 N CB -1.580 36.590 38.487 -0.529 0.000 1.137 128 N HN 1.316 9.417 8.380 -0.322 0.086 0.566 129 G N -5.793 102.983 108.800 -0.040 0.000 2.284 129 G HA2 -0.333 3.641 3.960 0.024 0.000 0.201 129 G HA3 -0.333 3.639 3.960 0.021 0.000 0.201 129 G C -1.547 173.351 174.900 -0.002 0.000 0.998 129 G CA -0.343 44.761 45.100 0.006 0.000 0.651 129 G HN 0.405 8.609 8.290 -0.055 0.053 0.489 130 Q N 1.135 120.925 119.800 -0.017 0.000 2.331 130 Q HA 0.233 4.572 4.340 -0.001 0.000 0.257 130 Q C -0.276 175.723 176.000 -0.001 0.000 0.957 130 Q CA -1.998 53.800 55.803 -0.007 0.000 0.923 130 Q CB 0.677 29.409 28.738 -0.010 0.000 1.212 130 Q HN -0.335 7.738 8.270 -0.039 0.174 0.443 131 S N 6.965 122.668 115.700 0.006 0.000 2.700 131 S HA 0.073 4.638 4.470 0.011 -0.088 0.321 131 S C 0.949 175.559 174.600 0.016 0.000 1.161 131 S CA 0.459 58.666 58.200 0.011 0.000 1.078 131 S CB -0.754 62.452 63.200 0.011 0.000 1.302 131 S HN 0.728 9.042 8.310 0.006 0.000 0.540 132 V N 2.698 122.625 119.914 0.021 0.000 3.305 132 V HA -0.114 4.022 4.120 0.027 0.000 0.269 132 V C 1.560 177.675 176.094 0.035 0.000 1.157 132 V CA 1.324 63.642 62.300 0.031 0.000 1.157 132 V CB -0.318 31.530 31.823 0.042 0.000 0.772 132 V HN 1.134 9.241 8.190 0.020 0.095 0.498 133 V N 1.118 121.049 119.914 0.029 0.000 2.370 133 V HA -0.402 3.737 4.120 0.032 0.000 0.252 133 V C -0.402 175.709 176.094 0.028 0.000 1.068 133 V CA 2.951 65.268 62.300 0.028 0.000 1.061 133 V CB -0.203 31.632 31.823 0.020 0.000 0.656 133 V HN -0.283 7.843 8.190 0.024 0.079 0.455 134 A N -5.624 117.211 122.820 0.026 0.000 2.631 134 A HA 0.396 4.733 4.320 0.028 0.000 0.294 134 A C -1.065 176.536 177.584 0.028 0.000 1.156 134 A CA -1.455 50.597 52.037 0.025 0.000 0.963 134 A CB 0.555 19.567 19.000 0.019 0.000 1.202 134 A HN -0.670 7.476 8.150 0.023 0.017 0.523 135 T N 3.268 117.842 114.554 0.033 0.000 2.855 135 T HA 0.364 4.730 4.350 0.027 0.000 0.281 135 T C -2.786 171.942 174.700 0.047 0.000 1.007 135 T CA -2.577 59.542 62.100 0.033 0.000 1.009 135 T CB 0.629 69.514 68.868 0.027 0.000 0.983 135 T HN -0.101 7.957 8.240 0.036 0.204 0.455 136 P HA -0.115 4.372 4.420 0.112 0.000 0.270 136 P C -0.182 177.152 177.300 0.057 0.000 1.221 136 P CA -0.033 63.102 63.100 0.058 0.000 0.788 136 P CB 0.722 32.422 31.700 0.000 0.000 0.904 137 H N 0.201 119.280 119.070 0.015 0.000 2.333 137 H HA -0.302 4.303 4.556 0.015 -0.039 0.302 137 H C 1.948 177.272 175.328 -0.007 0.000 1.075 137 H CA 3.937 59.990 56.048 0.007 0.000 1.348 137 H CB -0.287 29.475 29.762 -0.000 0.000 1.393 137 H HN 0.325 8.809 8.280 0.340 0.000 0.509 138 E N -0.436 119.257 120.200 -0.844 0.000 2.130 138 E HA -0.459 3.624 4.350 -0.445 0.000 0.196 138 E C 2.175 178.662 176.600 -0.188 0.000 0.998 138 E CA 3.990 60.075 56.400 -0.525 0.000 0.806 138 E CB -0.535 28.852 29.700 -0.521 0.000 0.738 138 E HN 0.523 7.937 8.360 -1.578 0.000 0.459 139 K N -1.001 119.351 120.400 -0.080 0.000 2.025 139 K HA -0.219 4.206 4.320 0.175 0.000 0.207 139 K C 2.427 179.059 176.600 0.054 0.000 1.049 139 K CA 2.994 59.312 56.287 0.052 0.000 0.933 139 K CB -0.373 32.140 32.500 0.022 0.000 0.714 139 K HN -0.118 8.030 8.250 -0.140 0.019 0.438 140 I N -0.468 120.114 120.570 0.020 0.000 2.163 140 I HA -0.462 3.731 4.170 0.039 0.000 0.243 140 I C 1.956 178.079 176.117 0.011 0.000 1.085 140 I CA 3.961 65.281 61.300 0.032 0.000 1.347 140 I CB -0.144 37.889 38.000 0.054 0.000 1.044 140 I HN -0.777 7.437 8.210 0.006 0.000 0.408 141 V N -0.692 119.202 119.914 -0.035 0.000 2.469 141 V HA -0.556 3.499 4.120 -0.108 0.000 0.251 141 V C 2.066 178.120 176.094 -0.068 0.000 1.064 141 V CA 4.073 66.318 62.300 -0.091 0.000 1.066 141 V CB -0.813 30.928 31.823 -0.136 0.000 0.667 141 V HN 0.008 8.173 8.190 -0.042 0.000 0.461 142 H N 0.724 119.758 119.070 -0.061 0.000 2.293 142 H HA -0.375 4.151 4.556 -0.050 0.000 0.300 142 H C 2.455 177.762 175.328 -0.036 0.000 1.082 142 H CA 3.903 59.921 56.048 -0.050 0.000 1.308 142 H CB 0.149 29.880 29.762 -0.051 0.000 1.375 142 H HN -0.643 7.519 8.280 0.022 0.132 0.495 143 I N -0.820 119.818 120.570 0.113 0.000 2.091 143 I HA -0.517 3.679 4.170 0.043 0.000 0.239 143 I C 2.260 178.399 176.117 0.038 0.000 1.061 143 I CA 4.456 65.787 61.300 0.052 0.000 1.317 143 I CB -0.260 37.756 38.000 0.027 0.000 1.031 143 I HN -0.509 7.771 8.210 0.116 0.000 0.401 144 L N -2.979 118.257 121.223 0.021 0.000 2.131 144 L HA -0.385 3.972 4.340 0.027 0.000 0.210 144 L C 2.574 179.440 176.870 -0.006 0.000 1.092 144 L CA 2.642 57.484 54.840 0.003 0.000 0.759 144 L CB -1.104 40.928 42.059 -0.044 0.000 0.903 144 L HN -0.382 7.860 8.230 0.019 0.000 0.435 145 S N -1.667 114.029 115.700 -0.006 0.000 2.423 145 S HA -0.256 4.197 4.470 -0.028 0.000 0.231 145 S C 0.166 174.785 174.600 0.031 0.000 1.014 145 S CA 2.490 60.687 58.200 -0.004 0.000 0.965 145 S CB 0.223 63.412 63.200 -0.018 0.000 0.785 145 S HN 0.309 8.388 8.310 0.002 0.231 0.495 146 N N -0.933 117.796 118.700 0.049 0.000 2.433 146 N HA 0.077 4.842 4.740 0.041 0.000 0.270 146 N C -2.012 173.522 175.510 0.039 0.000 1.354 146 N CA -0.418 52.659 53.050 0.045 0.000 0.889 146 N CB 1.255 39.771 38.487 0.049 0.000 1.285 146 N HN -0.255 8.004 8.380 0.054 0.153 0.503 147 A N 1.356 124.200 122.820 0.041 0.000 3.000 147 A HA 0.220 4.564 4.320 0.040 0.000 0.315 147 A C -1.101 176.516 177.584 0.055 0.000 1.434 147 A CA -1.094 50.970 52.037 0.045 0.000 1.108 147 A CB -0.521 18.505 19.000 0.042 0.000 1.171 147 A HN -0.827 7.195 8.150 0.040 0.151 0.524 148 V N -1.327 118.619 119.914 0.053 0.000 2.775 148 V HA -0.112 4.046 4.120 0.064 0.000 0.299 148 V C 0.486 176.614 176.094 0.057 0.000 1.062 148 V CA -0.502 61.832 62.300 0.056 0.000 1.063 148 V CB 0.338 32.191 31.823 0.050 0.000 0.994 148 V HN -0.679 7.539 8.190 0.046 0.000 0.483 149 G N 5.573 114.405 108.800 0.052 0.000 3.185 149 G HA2 -0.277 3.704 3.960 0.035 0.000 0.242 149 G HA3 -0.277 3.714 3.960 0.051 0.000 0.242 149 G C -2.109 172.822 174.900 0.052 0.000 1.754 149 G CA 0.058 45.186 45.100 0.047 0.000 1.225 149 G HN 0.816 9.041 8.290 0.052 0.096 0.539 150 E N 2.051 122.297 120.200 0.078 0.000 2.317 150 E HA 0.599 5.187 4.350 0.077 -0.192 0.270 150 E C -1.510 175.198 176.600 0.180 0.000 0.899 150 E CA -1.578 54.879 56.400 0.096 0.000 0.814 150 E CB 3.277 33.016 29.700 0.064 0.000 1.296 150 E HN -0.052 8.362 8.360 0.091 0.000 0.404 151 I N 5.455 126.113 120.570 0.147 0.000 2.416 151 I HA -0.056 4.291 4.170 0.119 -0.105 0.288 151 I C -1.039 175.179 176.117 0.168 0.000 1.051 151 I CA -0.350 61.029 61.300 0.133 0.000 1.375 151 I CB 0.476 38.531 38.000 0.092 0.000 1.407 151 I HN 0.236 8.513 8.210 0.113 0.000 0.516 152 H N 6.080 125.173 119.070 0.040 0.000 2.727 152 H HA 0.839 5.643 4.556 0.027 -0.232 0.330 152 H C -1.489 173.859 175.328 0.034 0.000 0.986 152 H CA -2.844 53.222 56.048 0.030 0.000 1.251 152 H CB 0.827 30.602 29.762 0.021 0.000 1.493 152 H HN 0.988 9.539 8.280 -0.257 -0.425 0.515 153 M N -0.598 119.020 119.600 0.030 0.000 2.716 153 M HA 0.865 5.525 4.480 -0.031 -0.198 0.278 153 M C -2.143 174.175 176.300 0.029 0.000 1.281 153 M CA -1.209 54.091 55.300 -0.001 0.000 0.814 153 M CB 4.845 37.443 32.600 -0.003 0.000 1.719 153 M HN 0.103 8.434 8.290 0.067 0.000 0.457 154 K N -0.937 119.478 120.400 0.023 0.000 2.318 154 K HA 0.911 5.438 4.320 0.030 -0.189 0.249 154 K C -0.876 175.740 176.600 0.027 0.000 0.942 154 K CA -1.270 55.033 56.287 0.026 0.000 0.808 154 K CB 4.256 36.770 32.500 0.023 0.000 1.189 154 K HN -0.030 8.134 8.250 0.016 0.095 0.428 155 T N -1.410 113.164 114.554 0.033 0.000 2.933 155 T HA 0.543 5.086 4.350 0.038 -0.170 0.305 155 T C -0.963 173.736 174.700 -0.002 0.000 1.092 155 T CA -1.549 60.578 62.100 0.045 0.000 1.008 155 T CB 2.673 71.603 68.868 0.103 0.000 1.102 155 T HN 0.334 8.592 8.240 0.031 0.000 0.469 156 M N -0.108 119.474 119.600 -0.030 0.000 2.792 156 M HA 0.618 5.021 4.480 -0.130 0.000 0.294 156 M C -2.191 173.998 176.300 -0.184 0.000 1.215 156 M CA -2.871 52.368 55.300 -0.101 0.000 0.883 156 M CB 0.808 33.376 32.600 -0.054 0.000 1.620 156 M HN 0.887 9.044 8.290 0.004 0.135 0.511 157 P HA 0.204 4.440 4.420 -0.307 0.000 0.291 157 P C -2.140 175.118 177.300 -0.070 0.000 1.340 157 P CA -0.727 62.253 63.100 -0.201 0.000 0.799 157 P CB -0.515 31.075 31.700 -0.183 0.000 0.917 158 A N 0.000 122.811 122.820 -0.015 0.000 2.254 158 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 158 A CA 0.000 52.043 52.037 0.010 0.000 0.836 158 A CB 0.000 19.020 19.000 0.033 0.000 0.831 158 A HN 0.000 8.156 8.150 0.010 0.000 0.486