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 3h43_1_A DATA FIRST_RESID 75 DATA SEQUENCE KENEILRREL DRXRVPPLIV GTVVDKVGER KVVVKSSTGP SFLVNVSHFV DATA SEQUENCE NPDDLAPGKR VCLNQQTLTV VDVLP 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 75 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 75 K C 0.000 176.599 176.600 -0.002 0.000 0.000 75 K CA 0.000 56.286 56.287 -0.002 0.000 0.000 75 K CB 0.000 32.499 32.500 -0.002 0.000 0.000 76 E N 1.818 122.017 120.200 -0.002 0.000 2.085 76 E HA -0.131 4.219 4.350 0.000 0.000 0.194 76 E C 1.427 178.025 176.600 -0.002 0.000 0.994 76 E CA 1.471 57.870 56.400 -0.002 0.000 0.801 76 E CB -0.146 29.553 29.700 -0.002 0.000 0.743 76 E HN 0.197 8.557 8.360 -0.000 0.000 0.453 77 N N 0.562 119.261 118.700 -0.002 0.000 2.120 77 N HA -0.186 4.554 4.740 0.000 0.000 0.188 77 N C 1.766 177.275 175.510 -0.002 0.000 1.024 77 N CA 1.300 54.349 53.050 -0.002 0.000 0.852 77 N CB -0.323 38.163 38.487 -0.002 0.000 1.003 77 N HN 0.132 8.512 8.380 -0.000 0.000 0.424 78 E N 1.150 121.348 120.200 -0.003 0.000 2.110 78 E HA -0.024 4.326 4.350 0.000 0.000 0.193 78 E C 1.947 178.545 176.600 -0.003 0.000 0.988 78 E CA 0.801 57.199 56.400 -0.003 0.000 0.804 78 E CB -0.343 29.355 29.700 -0.003 0.000 0.745 78 E HN 0.391 8.751 8.360 -0.000 0.000 0.458 79 I N 0.062 120.630 120.570 -0.003 0.000 2.226 79 I HA -0.261 3.909 4.170 0.000 0.000 0.245 79 I C 2.281 178.396 176.117 -0.003 0.000 1.100 79 I CA 0.854 62.152 61.300 -0.003 0.000 1.374 79 I CB -0.268 37.731 38.000 -0.003 0.000 1.057 79 I HN 0.134 8.344 8.210 -0.000 0.000 0.413 80 L N 0.132 121.353 121.223 -0.003 0.000 2.056 80 L HA -0.190 4.150 4.340 0.000 0.000 0.207 80 L C 2.762 179.631 176.870 -0.003 0.000 1.078 80 L CA 1.290 56.129 54.840 -0.002 0.000 0.749 80 L CB -0.612 41.446 42.059 -0.002 0.000 0.901 80 L HN 0.200 8.430 8.230 -0.000 0.000 0.433 81 R N 0.355 120.854 120.500 -0.003 0.000 2.096 81 R HA -0.132 4.208 4.340 0.000 0.000 0.235 81 R C 2.486 178.784 176.300 -0.004 0.000 1.127 81 R CA 1.235 57.333 56.100 -0.003 0.000 0.968 81 R CB -0.012 30.286 30.300 -0.003 0.000 0.861 81 R HN 0.254 8.524 8.270 -0.000 0.000 0.440 82 R N -0.293 120.204 120.500 -0.004 0.000 2.092 82 R HA -0.137 4.203 4.340 0.000 0.000 0.231 82 R C 2.107 178.405 176.300 -0.004 0.000 1.119 82 R CA 1.442 57.539 56.100 -0.005 0.000 0.970 82 R CB -0.145 30.152 30.300 -0.005 0.000 0.864 82 R HN 0.162 8.432 8.270 -0.000 0.000 0.440 83 E N 0.997 121.194 120.200 -0.004 0.000 2.107 83 E HA -0.139 4.211 4.350 0.000 0.000 0.191 83 E C 1.679 178.278 176.600 -0.003 0.000 0.982 83 E CA 0.777 57.175 56.400 -0.003 0.000 0.809 83 E CB -0.132 29.566 29.700 -0.003 0.000 0.756 83 E HN 0.079 8.439 8.360 -0.000 0.000 0.459 84 L N 0.959 122.180 121.223 -0.003 0.000 2.046 84 L HA -0.139 4.201 4.340 0.000 0.000 0.208 84 L C 1.492 178.361 176.870 -0.003 0.000 1.077 84 L CA 1.960 56.799 54.840 -0.003 0.000 0.747 84 L CB -0.608 41.450 42.059 -0.002 0.000 0.896 84 L HN 0.106 8.336 8.230 -0.000 0.000 0.432 85 D N -0.586 119.812 120.400 -0.004 0.000 2.123 85 D HA -0.144 4.496 4.640 0.000 0.000 0.196 85 D C 1.333 177.630 176.300 -0.005 0.000 0.992 85 D CA 0.798 54.795 54.000 -0.005 0.000 0.833 85 D CB -0.085 40.712 40.800 -0.006 0.000 0.954 85 D HN 0.332 8.702 8.370 -0.000 0.000 0.455 89 V N 5.319 125.231 119.914 -0.003 0.000 2.572 89 V HA 0.128 4.248 4.120 0.000 0.000 0.291 89 V C -1.562 174.531 176.094 -0.001 0.000 1.039 89 V CA -0.851 61.447 62.300 -0.003 0.000 1.055 89 V CB 0.477 32.297 31.823 -0.004 0.000 0.969 89 V HN 0.047 8.237 8.190 -0.000 0.000 0.482 90 P HA 0.247 4.667 4.420 -0.000 0.000 0.269 90 P C -2.437 174.863 177.300 0.000 0.000 1.209 90 P CA -0.885 62.215 63.100 -0.001 0.000 0.776 90 P CB -0.031 31.668 31.700 -0.002 0.000 0.876 91 P HA 0.317 4.737 4.420 -0.000 0.000 0.276 91 P C -0.695 176.606 177.300 0.001 0.000 1.261 91 P CA -0.354 62.746 63.100 0.001 0.000 0.800 91 P CB 1.004 32.705 31.700 0.001 0.000 1.066 92 L N 0.881 122.107 121.223 0.004 0.000 2.317 92 L HA 0.445 4.785 4.340 0.000 0.000 0.281 92 L C 0.667 177.538 176.870 0.002 0.000 1.024 92 L CA -1.129 53.714 54.840 0.005 0.000 0.810 92 L CB 1.137 43.204 42.059 0.013 0.000 1.240 92 L HN 0.267 8.497 8.230 -0.000 0.000 0.427 93 I N 2.421 122.988 120.570 -0.006 0.000 2.575 93 I HA 0.156 4.326 4.170 0.000 0.000 0.285 93 I C -0.107 176.011 176.117 0.002 0.000 1.085 93 I CA -0.313 60.984 61.300 -0.005 0.000 1.403 93 I CB 1.457 39.446 38.000 -0.018 0.000 1.409 93 I HN 0.207 8.417 8.210 -0.000 0.000 0.557 94 V N 4.957 124.876 119.914 0.009 0.000 2.472 94 V HA 0.755 4.875 4.120 0.000 0.000 0.290 94 V C 0.524 176.631 176.094 0.021 0.000 1.037 94 V CA -0.227 62.082 62.300 0.014 0.000 0.908 94 V CB 1.329 33.161 31.823 0.015 0.000 0.985 94 V HN 0.965 9.155 8.190 -0.000 0.000 0.454 95 G N 2.430 111.244 108.800 0.023 0.000 2.798 95 G HA2 0.703 4.663 3.960 0.000 0.000 0.286 95 G HA3 0.703 4.663 3.960 0.000 0.000 0.286 95 G C -1.094 173.823 174.900 0.028 0.000 1.389 95 G CA -0.505 44.616 45.100 0.034 0.000 0.894 95 G HN 0.543 8.833 8.290 -0.000 0.000 0.488 96 T N 0.248 114.821 114.554 0.032 0.000 2.848 96 T HA 0.463 4.813 4.350 0.000 0.000 0.285 96 T C -0.115 174.599 174.700 0.023 0.000 0.995 96 T CA -0.307 61.807 62.100 0.023 0.000 0.970 96 T CB 1.795 70.674 68.868 0.019 0.000 0.976 96 T HN 0.404 8.644 8.240 -0.000 0.000 0.441 97 V N 4.063 123.986 119.914 0.016 0.000 2.585 97 V HA 0.065 4.185 4.120 0.000 0.000 0.296 97 V C 1.143 177.243 176.094 0.011 0.000 1.035 97 V CA 0.285 62.593 62.300 0.014 0.000 1.084 97 V CB 1.050 32.877 31.823 0.007 0.000 0.953 97 V HN 0.847 9.037 8.190 -0.000 0.000 0.483 98 V N 3.155 123.076 119.914 0.011 0.000 2.690 98 V HA 0.212 4.332 4.120 0.000 0.000 0.240 98 V C 0.341 176.437 176.094 0.003 0.000 1.078 98 V CA 1.142 63.445 62.300 0.006 0.000 1.102 98 V CB 0.382 32.207 31.823 0.004 0.000 0.800 98 V HN 1.056 9.246 8.190 -0.000 0.000 0.479 99 D N -1.415 118.987 120.400 0.003 0.000 2.706 99 D HA 0.240 4.880 4.640 0.000 0.000 0.227 99 D C -1.175 175.124 176.300 -0.001 0.000 1.233 99 D CA -0.555 53.445 54.000 0.000 0.000 0.768 99 D CB 1.324 42.123 40.800 -0.002 0.000 1.490 99 D HN -0.022 8.348 8.370 -0.000 0.000 0.458 100 K N 1.949 122.348 120.400 -0.003 0.000 2.234 100 K HA 0.427 4.747 4.320 0.000 0.000 0.282 100 K C -0.002 176.595 176.600 -0.005 0.000 1.039 100 K CA -0.553 55.730 56.287 -0.005 0.000 0.928 100 K CB 2.067 34.563 32.500 -0.007 0.000 1.039 100 K HN 0.216 8.466 8.250 -0.000 0.000 0.470 101 V N 1.173 121.083 119.914 -0.006 0.000 3.484 101 V HA 0.149 4.269 4.120 0.000 0.000 0.252 101 V C 0.707 176.798 176.094 -0.006 0.000 1.282 101 V CA 0.327 62.624 62.300 -0.005 0.000 1.104 101 V CB 1.089 32.910 31.823 -0.003 0.000 0.868 101 V HN 0.914 9.104 8.190 -0.000 0.000 0.457 102 G N -0.934 107.860 108.800 -0.010 0.000 2.818 102 G HA2 0.450 4.410 3.960 0.000 0.000 0.286 102 G HA3 0.450 4.410 3.960 0.000 0.000 0.286 102 G C 0.068 174.960 174.900 -0.013 0.000 1.364 102 G CA 0.029 45.123 45.100 -0.010 0.000 0.938 102 G HN 0.021 8.311 8.290 -0.000 0.000 0.490 103 E N -0.923 119.270 120.200 -0.011 0.000 2.150 103 E HA -0.013 4.337 4.350 0.000 0.000 0.193 103 E C 1.301 177.885 176.600 -0.026 0.000 0.985 103 E CA 0.793 57.186 56.400 -0.011 0.000 0.814 103 E CB 0.158 29.857 29.700 -0.002 0.000 0.752 103 E HN 0.221 8.581 8.360 -0.000 0.000 0.466 104 R N 0.237 120.715 120.500 -0.038 0.000 2.659 104 R HA 0.272 4.613 4.340 0.000 0.000 0.418 104 R C -0.741 175.514 176.300 -0.075 0.000 1.076 104 R CA 0.012 56.068 56.100 -0.074 0.000 1.093 104 R CB 0.822 31.061 30.300 -0.102 0.000 1.400 104 R HN -0.043 8.227 8.270 -0.000 0.000 0.583 105 K N 0.607 120.978 120.400 -0.047 0.000 2.464 105 K HA 0.528 4.848 4.320 0.000 0.000 0.253 105 K C -0.738 175.848 176.600 -0.024 0.000 0.933 105 K CA -0.813 55.452 56.287 -0.037 0.000 0.801 105 K CB 3.078 35.563 32.500 -0.024 0.000 1.271 105 K HN -0.106 8.144 8.250 -0.000 0.000 0.430 106 V N -1.691 118.213 119.914 -0.016 0.000 3.087 106 V HA 0.547 4.667 4.120 0.000 0.000 0.306 106 V C -0.811 175.291 176.094 0.014 0.000 1.187 106 V CA -1.045 61.252 62.300 -0.004 0.000 0.999 106 V CB 1.806 33.624 31.823 -0.009 0.000 1.049 106 V HN 0.425 8.615 8.190 -0.000 0.000 0.431 107 V N 3.412 123.336 119.914 0.017 0.000 2.465 107 V HA 0.677 4.797 4.120 0.000 0.000 0.279 107 V C 0.164 176.281 176.094 0.038 0.000 1.045 107 V CA 0.049 62.367 62.300 0.030 0.000 0.938 107 V CB 1.452 33.282 31.823 0.013 0.000 0.986 107 V HN 1.151 9.341 8.190 -0.000 0.000 0.467 108 V N 2.417 122.374 119.914 0.072 0.000 2.735 108 V HA 0.646 4.766 4.120 0.000 0.000 0.310 108 V C -0.478 175.675 176.094 0.098 0.000 1.061 108 V CA -1.160 61.185 62.300 0.075 0.000 0.913 108 V CB 1.805 33.675 31.823 0.079 0.000 1.005 108 V HN 0.810 9.000 8.190 -0.000 0.000 0.428 109 K N 2.877 123.317 120.400 0.067 0.000 2.268 109 K HA 0.459 4.779 4.320 0.000 0.000 0.276 109 K C 0.095 176.750 176.600 0.092 0.000 1.080 109 K CA -0.064 56.259 56.287 0.059 0.000 0.910 109 K CB 1.211 33.726 32.500 0.025 0.000 1.163 109 K HN 0.951 9.201 8.250 -0.000 0.000 0.465 110 S N 2.047 117.845 115.700 0.163 0.000 2.562 110 S HA -0.021 4.449 4.470 0.000 0.000 0.281 110 S C 1.287 175.947 174.600 0.100 0.000 1.333 110 S CA -0.099 58.197 58.200 0.161 0.000 1.052 110 S CB 0.778 64.152 63.200 0.289 0.000 0.884 110 S HN 0.750 9.060 8.310 -0.000 0.000 0.506 111 S N 2.451 118.192 115.700 0.068 0.000 2.515 111 S HA -0.095 4.375 4.470 0.000 0.000 0.231 111 S C 1.679 176.310 174.600 0.052 0.000 0.987 111 S CA 1.110 59.338 58.200 0.047 0.000 0.936 111 S CB -0.980 62.240 63.200 0.032 0.000 0.766 111 S HN 0.925 9.235 8.310 -0.000 0.000 0.528 112 T N -2.754 111.845 114.554 0.075 0.000 3.113 112 T HA 0.462 4.812 4.350 0.000 0.000 0.263 112 T C 1.582 176.332 174.700 0.083 0.000 1.143 112 T CA 1.008 63.154 62.100 0.077 0.000 1.090 112 T CB -0.323 68.600 68.868 0.093 0.000 0.922 112 T HN 0.951 9.191 8.240 -0.000 0.000 0.521 113 G N 1.516 110.365 108.800 0.081 0.000 2.981 113 G HA2 -0.076 3.884 3.960 0.000 0.000 0.199 113 G HA3 -0.076 3.884 3.960 0.000 0.000 0.199 113 G C -2.316 172.592 174.900 0.014 0.000 1.586 113 G CA -0.351 44.776 45.100 0.045 0.000 1.162 113 G HN 0.632 8.922 8.290 -0.000 0.000 0.538 114 P HA 0.622 5.042 4.420 -0.000 0.000 0.277 114 P C -0.410 176.716 177.300 -0.290 0.000 1.276 114 P CA -0.067 62.905 63.100 -0.213 0.000 0.788 114 P CB 1.074 32.539 31.700 -0.392 0.000 1.114 115 S N -0.688 114.705 115.700 -0.511 0.000 2.532 115 S HA 0.757 5.228 4.470 0.000 0.000 0.301 115 S C -0.971 173.244 174.600 -0.642 0.000 1.083 115 S CA -0.184 57.814 58.200 -0.337 0.000 1.025 115 S CB 0.182 63.281 63.200 -0.169 0.000 1.056 115 S HN 0.232 8.542 8.310 -0.000 0.000 0.494 116 F N 1.119 121.063 119.950 -0.010 0.000 2.613 116 F HA 0.541 5.068 4.527 0.000 0.000 0.310 116 F C -0.726 175.065 175.800 -0.015 0.000 1.085 116 F CA -1.047 56.945 58.000 -0.012 0.000 0.945 116 F CB 1.128 40.120 39.000 -0.013 0.000 1.298 116 F HN 0.313 8.613 8.300 -0.000 0.000 0.455 117 L N 4.258 125.587 121.223 0.177 0.000 2.257 117 L HA 0.816 5.156 4.340 0.000 0.000 0.290 117 L C -0.645 176.277 176.870 0.087 0.000 1.044 117 L CA -0.599 54.295 54.840 0.090 0.000 0.810 117 L CB 0.707 42.796 42.059 0.050 0.000 1.193 117 L HN 0.499 8.729 8.230 -0.000 0.000 0.425 118 V N 2.059 122.002 119.914 0.047 0.000 3.141 118 V HA 0.689 4.809 4.120 0.000 0.000 0.312 118 V C -0.214 175.861 176.094 -0.031 0.000 1.157 118 V CA -1.048 61.255 62.300 0.005 0.000 1.041 118 V CB 1.931 33.746 31.823 -0.013 0.000 1.071 118 V HN 0.810 9.000 8.190 -0.000 0.000 0.441 119 N N 0.087 118.750 118.700 -0.060 0.000 2.483 119 N HA 0.622 5.363 4.740 0.000 0.000 0.269 119 N C -0.886 174.547 175.510 -0.128 0.000 1.209 119 N CA -0.451 52.541 53.050 -0.097 0.000 0.969 119 N CB 1.624 40.042 38.487 -0.114 0.000 1.173 119 N HN 0.658 9.038 8.380 -0.000 0.000 0.475 120 V N 1.235 121.048 119.914 -0.169 0.000 2.417 120 V HA 0.276 4.396 4.120 0.000 0.000 0.291 120 V C 0.136 176.033 176.094 -0.329 0.000 1.024 120 V CA -0.814 61.365 62.300 -0.201 0.000 0.861 120 V CB 1.146 32.874 31.823 -0.157 0.000 0.985 120 V HN 0.876 9.066 8.190 -0.000 0.000 0.436 121 S N 4.032 119.486 115.700 -0.410 0.000 2.573 121 S HA 0.059 4.529 4.470 0.000 0.000 0.277 121 S C 1.093 175.343 174.600 -0.584 0.000 1.346 121 S CA -0.065 57.773 58.200 -0.604 0.000 1.034 121 S CB 0.282 62.874 63.200 -1.013 0.000 0.879 121 S HN 0.722 9.032 8.310 -0.000 0.000 0.528 122 H N 1.755 120.621 119.070 -0.338 0.000 2.489 122 H HA -0.049 4.507 4.556 0.000 0.000 0.293 122 H C 1.222 176.498 175.328 -0.087 0.000 1.066 122 H CA 1.744 57.698 56.048 -0.157 0.000 1.305 122 H CB -0.313 29.418 29.762 -0.052 0.000 1.386 122 H HN 0.904 9.184 8.280 -0.000 0.000 0.551 123 F N -0.817 119.186 119.950 0.088 0.000 2.732 123 F HA 0.344 4.871 4.527 0.000 0.000 0.303 123 F C 0.316 176.133 175.800 0.028 0.000 1.110 123 F CA -0.471 57.561 58.000 0.054 0.000 1.355 123 F CB -0.419 38.604 39.000 0.039 0.000 1.081 123 F HN -0.284 8.016 8.300 -0.000 0.000 0.565 124 V N 1.936 121.818 119.914 -0.053 0.000 2.417 124 V HA 0.236 4.356 4.120 0.000 0.000 0.291 124 V C -0.411 175.675 176.094 -0.013 0.000 1.024 124 V CA -0.939 61.356 62.300 -0.008 0.000 0.861 124 V CB 1.402 33.168 31.823 -0.095 0.000 0.985 124 V HN 0.239 8.429 8.190 -0.000 0.000 0.436 125 N N 7.370 126.083 118.700 0.021 0.000 2.408 125 N HA 0.246 4.986 4.740 0.000 0.000 0.257 125 N C -1.306 174.203 175.510 -0.002 0.000 1.064 125 N CA -1.921 51.139 53.050 0.015 0.000 0.952 125 N CB 1.921 40.425 38.487 0.028 0.000 1.093 125 N HN 0.310 8.690 8.380 -0.000 0.000 0.490 126 P HA -0.125 4.295 4.420 -0.000 0.000 0.219 126 P C 0.318 177.614 177.300 -0.006 0.000 1.146 126 P CA 1.008 64.097 63.100 -0.018 0.000 0.808 126 P CB 0.506 32.192 31.700 -0.024 0.000 0.779 127 D N 0.125 120.526 120.400 0.001 0.000 2.218 127 D HA -0.120 4.520 4.640 0.000 0.000 0.204 127 D C 1.247 177.550 176.300 0.005 0.000 0.976 127 D CA 0.960 54.962 54.000 0.004 0.000 0.853 127 D CB -0.426 40.379 40.800 0.008 0.000 0.939 127 D HN 0.212 8.582 8.370 -0.000 0.000 0.481 128 D N 0.032 120.437 120.400 0.007 0.000 2.363 128 D HA 0.027 4.668 4.640 0.000 0.000 0.220 128 D C 0.665 176.968 176.300 0.006 0.000 0.994 128 D CA 0.189 54.194 54.000 0.009 0.000 0.890 128 D CB 0.511 41.319 40.800 0.015 0.000 0.906 128 D HN 0.247 8.617 8.370 -0.000 0.000 0.530 129 L N 0.425 121.648 121.223 0.001 0.000 2.325 129 L HA 0.640 4.981 4.340 0.000 0.000 0.279 129 L C 0.064 176.934 176.870 0.000 0.000 1.054 129 L CA -0.652 54.188 54.840 -0.001 0.000 0.804 129 L CB 1.723 43.777 42.059 -0.008 0.000 1.200 129 L HN -0.190 8.040 8.230 -0.000 0.000 0.436 130 A N 3.593 126.414 122.820 0.002 0.000 2.604 130 A HA 0.720 5.040 4.320 0.000 0.000 0.295 130 A C -2.813 174.773 177.584 0.003 0.000 1.067 130 A CA -1.232 50.807 52.037 0.002 0.000 0.683 130 A CB 1.560 20.562 19.000 0.003 0.000 1.281 130 A HN 0.423 8.573 8.150 -0.000 0.000 0.407 131 P HA 0.227 4.647 4.420 -0.000 0.000 0.260 131 P C 1.032 178.335 177.300 0.004 0.000 1.172 131 P CA 2.094 65.196 63.100 0.003 0.000 0.760 131 P CB 0.556 32.257 31.700 0.002 0.000 0.773 132 G N 1.778 110.581 108.800 0.006 0.000 2.213 132 G HA2 -0.238 3.722 3.960 0.000 0.000 0.236 132 G HA3 -0.238 3.722 3.960 0.000 0.000 0.236 132 G C 0.269 175.173 174.900 0.008 0.000 0.991 132 G CA 0.116 45.220 45.100 0.006 0.000 0.629 132 G HN 0.681 8.971 8.290 -0.000 0.000 0.517 133 K N 1.528 121.932 120.400 0.008 0.000 2.350 133 K HA 0.530 4.850 4.320 0.000 0.000 0.279 133 K C 0.785 177.392 176.600 0.011 0.000 1.027 133 K CA -0.144 56.148 56.287 0.009 0.000 0.969 133 K CB 0.245 32.749 32.500 0.008 0.000 0.954 133 K HN 0.358 8.608 8.250 -0.000 0.000 0.474 134 R N 2.420 122.927 120.500 0.012 0.000 2.297 134 R HA 0.380 4.720 4.340 0.000 0.000 0.308 134 R C -0.606 175.703 176.300 0.014 0.000 1.029 134 R CA -0.837 55.271 56.100 0.013 0.000 0.929 134 R CB 0.946 31.254 30.300 0.013 0.000 1.046 134 R HN 0.492 8.762 8.270 -0.000 0.000 0.461 135 V N -1.148 118.775 119.914 0.015 0.000 3.102 135 V HA 0.564 4.684 4.120 0.000 0.000 0.312 135 V C -0.387 175.715 176.094 0.014 0.000 1.135 135 V CA -1.124 61.185 62.300 0.014 0.000 1.022 135 V CB 2.021 33.849 31.823 0.008 0.000 1.056 135 V HN 0.770 8.960 8.190 -0.000 0.000 0.436 136 C N 2.749 122.060 119.300 0.018 0.000 2.341 136 C HA 0.801 5.261 4.460 0.000 0.000 0.338 136 C C -0.006 174.988 174.990 0.007 0.000 1.257 136 C CA -0.449 58.579 59.018 0.017 0.000 1.883 136 C CB -0.030 27.729 27.740 0.032 0.000 2.334 136 C HN 0.803 9.033 8.230 -0.000 0.000 0.524 137 L N 3.526 124.745 121.223 -0.006 0.000 2.362 137 L HA 0.517 4.857 4.340 0.000 0.000 0.271 137 L C 0.077 176.930 176.870 -0.028 0.000 1.002 137 L CA -0.497 54.326 54.840 -0.028 0.000 0.818 137 L CB 0.891 42.919 42.059 -0.051 0.000 1.298 137 L HN 0.655 8.885 8.230 -0.000 0.000 0.420 138 N N 1.763 120.443 118.700 -0.034 0.000 2.497 138 N HA 0.043 4.783 4.740 0.000 0.000 0.271 138 N C 0.275 175.752 175.510 -0.054 0.000 1.142 138 N CA -0.023 53.011 53.050 -0.026 0.000 0.965 138 N CB 1.370 39.848 38.487 -0.015 0.000 1.077 138 N HN 0.706 9.086 8.380 -0.000 0.000 0.462 139 Q N 1.562 121.337 119.800 -0.043 0.000 2.594 139 Q HA -0.131 4.209 4.340 0.000 0.000 0.219 139 Q C 0.529 176.490 176.000 -0.065 0.000 0.980 139 Q CA 0.954 56.724 55.803 -0.056 0.000 0.962 139 Q CB 0.338 29.055 28.738 -0.035 0.000 0.987 139 Q HN 0.667 8.937 8.270 -0.000 0.000 0.553 140 Q N -1.337 118.424 119.800 -0.065 0.000 2.619 140 Q HA -0.002 4.338 4.340 0.000 0.000 0.195 140 Q C 1.784 177.731 176.000 -0.087 0.000 0.910 140 Q CA 1.156 56.922 55.803 -0.062 0.000 0.862 140 Q CB 0.476 29.192 28.738 -0.037 0.000 1.123 140 Q HN 0.356 8.626 8.270 -0.000 0.000 0.636 141 T N -1.130 113.375 114.554 -0.081 0.000 3.107 141 T HA 0.250 4.600 4.350 0.000 0.000 0.249 141 T C 0.748 175.368 174.700 -0.133 0.000 1.096 141 T CA -0.096 61.948 62.100 -0.092 0.000 1.012 141 T CB -0.035 68.793 68.868 -0.066 0.000 0.977 141 T HN 0.320 8.560 8.240 -0.000 0.000 0.527 142 L N 0.373 121.505 121.223 -0.152 0.000 4.232 142 L HA -0.175 4.165 4.340 0.000 0.000 0.415 142 L C 0.147 176.947 176.870 -0.117 0.000 1.168 142 L CA 0.203 54.935 54.840 -0.180 0.000 0.966 142 L CB -2.916 38.943 42.059 -0.334 0.000 2.052 142 L HN 0.353 8.583 8.230 -0.000 0.000 0.887 143 T N 0.500 114.996 114.554 -0.097 0.000 2.946 143 T HA 0.236 4.586 4.350 0.000 0.000 0.311 143 T C 0.721 175.369 174.700 -0.088 0.000 1.063 143 T CA -0.318 61.724 62.100 -0.097 0.000 1.139 143 T CB 1.464 70.266 68.868 -0.109 0.000 0.994 143 T HN 0.064 8.304 8.240 -0.000 0.000 0.547 144 V N 4.879 124.735 119.914 -0.096 0.000 2.479 144 V HA 0.090 4.210 4.120 0.000 0.000 0.281 144 V C 1.271 177.300 176.094 -0.108 0.000 1.031 144 V CA 0.177 62.431 62.300 -0.076 0.000 1.038 144 V CB 0.756 32.538 31.823 -0.069 0.000 0.981 144 V HN 0.884 9.074 8.190 -0.000 0.000 0.478 145 V N 0.058 119.955 119.914 -0.030 0.000 3.556 145 V HA 0.540 4.660 4.120 0.000 0.000 0.287 145 V C 0.191 176.409 176.094 0.206 0.000 1.422 145 V CA 0.217 62.548 62.300 0.053 0.000 1.038 145 V CB 0.582 32.513 31.823 0.179 0.000 0.850 145 V HN 0.756 8.946 8.190 -0.000 0.000 0.437 146 D N -0.887 119.573 120.400 0.100 0.000 2.653 146 D HA 0.538 5.178 4.640 0.000 0.000 0.258 146 D C -1.620 174.711 176.300 0.052 0.000 1.252 146 D CA -0.077 53.985 54.000 0.104 0.000 0.777 146 D CB 2.838 43.699 40.800 0.100 0.000 1.339 146 D HN -0.038 8.332 8.370 -0.000 0.000 0.422 147 V N 1.894 121.837 119.914 0.048 0.000 2.604 147 V HA 0.510 4.630 4.120 0.000 0.000 0.305 147 V C 0.272 176.382 176.094 0.027 0.000 1.043 147 V CA -0.741 61.577 62.300 0.030 0.000 0.888 147 V CB 1.631 33.470 31.823 0.026 0.000 0.995 147 V HN 0.406 8.596 8.190 -0.000 0.000 0.429 148 L N 5.832 127.068 121.223 0.021 0.000 2.399 148 L HA 0.533 4.873 4.340 0.000 0.000 0.265 148 L C -1.590 175.289 176.870 0.015 0.000 1.089 148 L CA -1.413 53.438 54.840 0.018 0.000 0.802 148 L CB 1.336 43.405 42.059 0.015 0.000 1.180 148 L HN 0.515 8.745 8.230 -0.000 0.000 0.454 149 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 149 P CA 0.000 63.107 63.100 0.011 0.000 0.800 149 P CB 0.000 31.706 31.700 0.010 0.000 0.726