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 2k89_1_A DATA FIRST_RESID 49 DATA SEQUENCE ANQQTSGKVL YEGKEFDYVF SIDVNEGGPS YKLPYNTSDD PWLTAYNFLQ DATA SEQUENCE KNDLNPMFLD QVAKFIIDNT KGQMLGLGNP 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 49 A HA 0.000 4.324 4.320 0.006 0.000 0.244 49 A C 0.000 177.579 177.584 -0.007 0.000 1.274 49 A CA 0.000 52.038 52.037 0.002 0.000 0.836 49 A CB 0.000 19.001 19.000 0.001 0.000 0.831 50 N N 1.840 120.536 118.700 -0.007 0.000 2.711 50 N HA 0.152 4.879 4.740 -0.021 0.000 0.263 50 N C -1.324 174.178 175.510 -0.014 0.000 1.667 50 N CA 0.044 53.086 53.050 -0.014 0.000 0.785 50 N CB 1.637 40.118 38.487 -0.010 0.000 1.231 50 N HN 0.802 9.181 8.380 -0.002 0.000 0.503 51 Q N 0.045 119.834 119.800 -0.018 0.000 2.333 51 Q HA 0.282 4.615 4.340 -0.012 0.000 0.266 51 Q C -0.821 175.163 176.000 -0.026 0.000 1.053 51 Q CA -0.806 54.987 55.803 -0.016 0.000 0.890 51 Q CB 1.043 29.775 28.738 -0.010 0.000 1.337 51 Q HN -0.392 7.864 8.270 -0.023 0.000 0.474 52 Q N -0.906 118.880 119.800 -0.023 0.000 2.177 52 Q HA 0.128 4.448 4.340 -0.032 0.000 0.183 52 Q C 0.168 176.147 176.000 -0.036 0.000 1.040 52 Q CA -0.343 55.443 55.803 -0.028 0.000 1.089 52 Q CB 1.013 29.739 28.738 -0.021 0.000 1.130 52 Q HN 0.354 8.614 8.270 -0.017 0.000 0.575 53 T N 2.221 116.753 114.554 -0.037 0.000 3.474 53 T HA -0.060 4.256 4.350 -0.056 0.000 0.270 53 T C -0.300 174.377 174.700 -0.037 0.000 1.079 53 T CA 0.674 62.748 62.100 -0.043 0.000 1.110 53 T CB -0.851 67.994 68.868 -0.039 0.000 1.087 53 T HN 0.200 8.420 8.240 -0.032 0.000 0.784 54 S N 6.576 122.251 115.700 -0.042 0.000 2.317 54 S HA -0.051 4.409 4.470 -0.018 0.000 0.212 54 S C 0.586 175.164 174.600 -0.036 0.000 1.030 54 S CA 1.607 59.789 58.200 -0.030 0.000 0.970 54 S CB 0.639 63.826 63.200 -0.021 0.000 0.928 54 S HN 0.033 8.282 8.310 -0.051 0.031 0.451 55 G N 1.054 109.812 108.800 -0.071 0.000 4.988 55 G HA2 0.071 4.004 3.960 -0.045 0.000 0.227 55 G HA3 0.071 3.997 3.960 -0.056 0.000 0.227 55 G C -1.525 173.284 174.900 -0.150 0.000 0.955 55 G CA -0.111 44.943 45.100 -0.077 0.000 0.784 55 G HN 0.169 8.399 8.290 -0.100 0.000 0.537 56 K N -0.095 120.227 120.400 -0.130 0.000 2.355 56 K HA 0.097 4.516 4.320 -0.230 -0.237 0.270 56 K C 0.031 176.597 176.600 -0.056 0.000 1.003 56 K CA -0.487 55.721 56.287 -0.132 0.000 0.957 56 K CB 0.567 33.014 32.500 -0.089 0.000 0.939 56 K HN -0.452 7.741 8.250 -0.095 0.000 0.482 57 V N 3.537 123.445 119.914 -0.011 0.000 2.439 57 V HA 0.053 4.199 4.120 0.043 0.000 0.282 57 V C -0.884 175.293 176.094 0.138 0.000 1.039 57 V CA -1.011 61.329 62.300 0.067 0.000 0.913 57 V CB 0.966 32.852 31.823 0.105 0.000 0.983 57 V HN 0.839 8.917 8.190 -0.021 0.100 0.460 58 L N 8.026 129.312 121.223 0.104 0.000 2.255 58 L HA 0.598 5.239 4.340 0.126 -0.225 0.289 58 L C -0.855 176.095 176.870 0.133 0.000 1.046 58 L CA -0.769 54.130 54.840 0.098 0.000 0.816 58 L CB 0.786 42.858 42.059 0.021 0.000 1.197 58 L HN 0.311 8.583 8.230 0.070 0.000 0.427 59 Y N 5.477 125.804 120.300 0.045 0.000 2.404 59 Y HA 0.247 4.794 4.550 -0.005 0.000 0.344 59 Y C -0.095 175.819 175.900 0.023 0.000 0.970 59 Y CA -1.692 56.419 58.100 0.018 0.000 1.180 59 Y CB 0.452 38.914 38.460 0.003 0.000 1.138 59 Y HN 0.847 9.357 8.280 0.384 0.000 0.510 60 E N 6.565 126.712 120.200 -0.089 0.000 4.474 60 E HA -0.511 3.797 4.350 -0.070 0.000 0.187 60 E C 0.181 176.677 176.600 -0.174 0.000 1.300 60 E CA 2.126 58.446 56.400 -0.134 0.000 2.301 60 E CB -1.278 28.341 29.700 -0.134 0.000 1.864 60 E HN 0.815 9.179 8.360 0.007 0.000 0.361 61 G N -2.497 106.122 108.800 -0.301 0.000 4.247 61 G HA2 -0.017 3.858 3.960 -0.142 0.000 0.231 61 G HA3 -0.017 3.842 3.960 -0.169 0.000 0.231 61 G C -1.680 173.076 174.900 -0.239 0.000 1.079 61 G CA 0.105 45.078 45.100 -0.211 0.000 0.850 61 G HN 0.105 8.014 8.290 -0.531 0.062 0.435 62 K N 0.673 120.822 120.400 -0.419 0.000 2.340 62 K HA 0.373 4.624 4.320 -0.115 0.000 0.244 62 K C -2.387 174.223 176.600 0.017 0.000 0.973 62 K CA -1.622 54.536 56.287 -0.214 0.000 0.828 62 K CB 3.185 35.587 32.500 -0.164 0.000 1.226 62 K HN -0.066 7.749 8.250 -0.726 0.000 0.437 63 E N 2.433 122.683 120.200 0.082 0.000 2.179 63 E HA 0.860 5.565 4.350 0.190 -0.242 0.275 63 E C -0.739 175.919 176.600 0.097 0.000 0.945 63 E CA -0.962 55.506 56.400 0.113 0.000 0.792 63 E CB 2.065 31.767 29.700 0.003 0.000 1.125 63 E HN 0.168 8.537 8.360 0.015 0.000 0.397 64 F N 4.104 124.108 119.950 0.089 0.000 2.675 64 F HA 0.229 4.768 4.527 0.019 0.000 0.324 64 F C -0.635 175.124 175.800 -0.068 0.000 1.106 64 F CA -0.899 57.117 58.000 0.027 0.000 0.970 64 F CB 4.424 43.442 39.000 0.031 0.000 1.385 64 F HN 0.687 9.045 8.300 0.284 0.112 0.489 65 D N 1.192 121.723 120.400 0.219 0.000 2.095 65 D HA -0.219 4.306 4.640 -0.190 0.000 0.192 65 D C -0.869 175.242 176.300 -0.315 0.000 0.990 65 D CA 3.692 57.654 54.000 -0.063 0.000 0.836 65 D CB 0.696 41.533 40.800 0.062 0.000 0.979 65 D HN 0.265 8.936 8.370 0.502 0.000 0.447 66 Y N -4.788 115.611 120.300 0.165 0.000 2.361 66 Y HA 0.102 4.749 4.550 0.161 0.000 0.328 66 Y C -1.710 174.294 175.900 0.172 0.000 1.044 66 Y CA -0.511 57.699 58.100 0.183 0.000 1.085 66 Y CB 2.898 41.494 38.460 0.226 0.000 1.194 66 Y HN 0.051 8.514 8.280 0.305 0.000 0.438 67 V N 0.684 120.744 119.914 0.244 0.000 2.667 67 V HA 0.648 5.008 4.120 0.062 -0.202 0.308 67 V C -2.146 174.048 176.094 0.166 0.000 1.048 67 V CA -2.924 59.440 62.300 0.107 0.000 0.928 67 V CB 2.739 34.552 31.823 -0.017 0.000 1.004 67 V HN -0.190 8.139 8.190 0.230 0.000 0.444 68 F N 5.727 125.614 119.950 -0.105 0.000 2.399 68 F HA 0.371 4.839 4.527 -0.099 0.000 0.328 68 F C -1.270 174.412 175.800 -0.196 0.000 1.084 68 F CA -1.832 56.069 58.000 -0.165 0.000 1.053 68 F CB 3.202 42.040 39.000 -0.271 0.000 1.209 68 F HN 0.738 8.959 8.300 0.073 0.123 0.502 69 S N 4.501 119.623 115.700 -0.964 0.000 2.422 69 S HA 0.298 4.472 4.470 -0.492 0.000 0.308 69 S C -1.265 172.631 174.600 -1.173 0.000 1.097 69 S CA -0.039 57.685 58.200 -0.793 0.000 1.099 69 S CB 0.753 63.678 63.200 -0.460 0.000 0.976 69 S HN 0.190 7.843 8.310 -1.096 0.000 0.471 70 I N 8.168 128.355 120.570 -0.638 0.000 2.354 70 I HA 0.050 3.870 4.170 -0.585 0.000 0.286 70 I C -1.934 174.103 176.117 -0.133 0.000 1.007 70 I CA -0.666 60.396 61.300 -0.398 0.000 1.167 70 I CB 2.048 39.976 38.000 -0.119 0.000 1.320 70 I HN 0.953 8.811 8.210 -0.409 0.106 0.458 71 D N 7.625 127.942 120.400 -0.139 0.000 2.233 71 D HA 0.264 4.869 4.640 -0.058 0.000 0.240 71 D C 0.691 176.995 176.300 0.008 0.000 1.074 71 D CA -0.659 53.306 54.000 -0.058 0.000 0.838 71 D CB 1.423 42.177 40.800 -0.077 0.000 1.124 71 D HN 0.224 8.470 8.370 -0.206 0.000 0.475 72 V N 0.323 120.270 119.914 0.055 0.000 2.358 72 V HA -0.232 3.885 4.120 -0.005 0.000 0.246 72 V C 0.403 176.537 176.094 0.067 0.000 1.047 72 V CA 1.972 64.300 62.300 0.047 0.000 1.035 72 V CB 0.433 32.304 31.823 0.080 0.000 0.658 72 V HN 0.519 8.758 8.190 0.082 0.000 0.452 73 N N -4.667 114.056 118.700 0.038 0.000 2.466 73 N HA -0.126 4.627 4.740 0.023 0.000 0.294 73 N C -1.169 174.347 175.510 0.010 0.000 1.515 73 N CA 0.380 53.448 53.050 0.030 0.000 2.960 73 N CB -0.137 38.380 38.487 0.051 0.000 1.729 73 N HN -0.166 8.226 8.380 0.021 0.000 1.146 74 E N 1.319 121.526 120.200 0.012 0.000 2.452 74 E HA -0.039 4.309 4.350 -0.003 0.000 0.261 74 E C 0.629 177.209 176.600 -0.034 0.000 0.987 74 E CA -0.063 56.334 56.400 -0.005 0.000 0.926 74 E CB 0.323 30.023 29.700 0.001 0.000 0.934 74 E HN 0.060 8.438 8.360 0.030 0.000 0.452 75 G N 3.569 112.345 108.800 -0.039 0.000 3.180 75 G HA2 -0.127 3.793 3.960 -0.067 0.000 0.252 75 G HA3 -0.127 3.804 3.960 -0.048 0.000 0.252 75 G C -1.135 173.716 174.900 -0.082 0.000 0.871 75 G CA -0.315 44.749 45.100 -0.059 0.000 1.979 75 G HN 0.374 8.647 8.290 -0.028 0.000 0.624 76 G N 0.333 109.065 108.800 -0.113 0.000 2.249 76 G HA2 -0.057 3.852 3.960 -0.203 0.000 0.252 76 G HA3 -0.057 3.836 3.960 -0.112 0.000 0.252 76 G C -3.208 171.593 174.900 -0.164 0.000 1.697 76 G CA -0.275 44.735 45.100 -0.151 0.000 0.916 76 G HN -0.483 7.652 8.290 -0.109 0.090 0.725 77 P HA 0.315 4.573 4.420 -0.271 0.000 0.284 77 P C -1.692 175.177 177.300 -0.718 0.000 1.258 77 P CA -1.312 61.539 63.100 -0.416 0.000 0.824 77 P CB 1.703 33.178 31.700 -0.375 0.000 1.038 78 S N 0.791 116.204 115.700 -0.479 0.000 2.499 78 S HA -0.070 4.159 4.470 -0.403 0.000 0.275 78 S C -0.467 173.883 174.600 -0.416 0.000 1.257 78 S CA 0.521 58.477 58.200 -0.406 0.000 1.050 78 S CB 0.704 63.775 63.200 -0.214 0.000 0.937 78 S HN -0.117 7.998 8.310 -0.325 0.000 0.490 79 Y N 5.361 125.630 120.300 -0.053 0.000 2.457 79 Y HA 0.069 4.674 4.550 0.093 0.000 0.333 79 Y C -1.240 174.564 175.900 -0.161 0.000 1.119 79 Y CA -1.249 56.861 58.100 0.016 0.000 1.143 79 Y CB 2.119 40.687 38.460 0.179 0.000 1.230 79 Y HN 0.740 8.910 8.280 -0.182 0.000 0.469 80 K N 0.876 121.223 120.400 -0.088 0.000 2.422 80 K HA 0.658 4.949 4.320 -0.331 -0.170 0.251 80 K C -1.755 174.362 176.600 -0.805 0.000 0.933 80 K CA -2.216 53.880 56.287 -0.318 0.000 0.798 80 K CB 3.006 35.453 32.500 -0.088 0.000 1.238 80 K HN 0.193 8.467 8.250 0.040 0.000 0.428 81 L N 3.374 124.194 121.223 -0.672 0.000 2.356 81 L HA 0.606 4.157 4.340 -1.315 0.000 0.264 81 L C -2.814 173.762 176.870 -0.490 0.000 1.029 81 L CA -3.600 50.777 54.840 -0.772 0.000 0.897 81 L CB 1.710 43.535 42.059 -0.390 0.000 1.256 81 L HN 0.815 8.684 8.230 -0.403 0.120 0.444 82 P HA 0.099 4.217 4.420 -0.503 0.000 0.271 82 P C -2.071 174.833 177.300 -0.662 0.000 1.220 82 P CA -0.327 62.272 63.100 -0.836 0.000 0.768 82 P CB -0.009 30.743 31.700 -1.579 0.000 0.848 83 Y N 4.947 124.976 120.300 -0.452 0.000 2.406 83 Y HA 0.181 4.575 4.550 -0.259 0.000 0.340 83 Y C -2.939 173.032 175.900 0.119 0.000 0.975 83 Y CA -1.566 56.432 58.100 -0.171 0.000 1.056 83 Y CB 4.210 42.669 38.460 -0.002 0.000 1.210 83 Y HN 0.319 8.451 8.280 -0.092 0.093 0.448 84 N N 6.898 125.414 118.700 -0.305 0.000 2.408 84 N HA 0.390 5.180 4.740 -0.083 -0.100 0.280 84 N C 1.062 176.106 175.510 -0.777 0.000 1.002 84 N CA -1.544 51.364 53.050 -0.237 0.000 0.907 84 N CB 2.418 41.004 38.487 0.166 0.000 1.161 84 N HN 0.652 8.956 8.380 -0.126 0.000 0.488 85 T N 5.821 120.014 114.554 -0.602 0.000 3.025 85 T HA -0.149 3.694 4.350 -0.845 0.000 0.270 85 T C 0.535 175.168 174.700 -0.111 0.000 1.126 85 T CA 2.412 64.250 62.100 -0.437 0.000 1.105 85 T CB -0.416 68.418 68.868 -0.057 0.000 0.884 85 T HN 0.907 9.378 8.240 -0.291 -0.406 0.522 86 S N -0.667 114.985 115.700 -0.080 0.000 2.558 86 S HA 0.054 4.546 4.470 0.036 0.000 0.217 86 S C -0.579 174.064 174.600 0.072 0.000 0.975 86 S CA 1.295 59.505 58.200 0.018 0.000 0.912 86 S CB 0.233 63.443 63.200 0.017 0.000 0.776 86 S HN 0.028 8.194 8.310 -0.123 0.070 0.526 87 D N 1.904 122.366 120.400 0.104 0.000 2.384 87 D HA 0.312 5.042 4.640 0.151 0.000 0.250 87 D C -2.136 174.352 176.300 0.314 0.000 1.029 87 D CA -0.987 53.130 54.000 0.196 0.000 0.990 87 D CB 2.846 43.764 40.800 0.196 0.000 1.175 87 D HN -0.302 7.899 8.370 0.009 0.175 0.532 88 D N 0.133 120.682 120.400 0.248 0.000 2.264 88 D HA 0.259 5.023 4.640 0.207 0.000 0.249 88 D C -0.441 175.981 176.300 0.204 0.000 1.070 88 D CA -0.702 53.432 54.000 0.224 0.000 0.912 88 D CB 0.681 41.611 40.800 0.216 0.000 1.193 88 D HN 0.060 8.556 8.370 0.210 0.000 0.427 89 P HA -0.243 4.092 4.420 -0.141 0.000 0.212 89 P C 1.443 178.829 177.300 0.144 0.000 1.178 89 P CA 3.017 66.132 63.100 0.024 0.000 0.915 89 P CB 0.218 31.928 31.700 0.016 0.000 0.788 90 W N -1.406 119.912 121.300 0.030 0.000 2.342 90 W HA -0.260 4.451 4.660 0.086 0.000 0.297 90 W C 1.940 178.533 176.519 0.123 0.000 1.213 90 W CA 3.694 61.084 57.345 0.075 0.000 1.251 90 W CB -0.508 28.985 29.460 0.055 0.000 1.136 90 W HN 0.089 8.484 8.180 0.359 0.000 0.526 91 L N -2.741 118.578 121.223 0.160 0.000 2.044 91 L HA -0.364 3.819 4.340 -0.262 0.000 0.205 91 L C 2.244 179.125 176.870 0.017 0.000 1.075 91 L CA 3.152 57.988 54.840 -0.008 0.000 0.747 91 L CB -0.567 41.562 42.059 0.117 0.000 0.903 91 L HN -0.401 8.003 8.230 0.314 0.014 0.435 92 T N 1.751 116.357 114.554 0.086 0.000 2.708 92 T HA -0.366 4.027 4.350 0.072 0.000 0.266 92 T C 1.896 176.623 174.700 0.044 0.000 1.037 92 T CA 4.949 67.098 62.100 0.081 0.000 1.146 92 T CB -0.330 68.635 68.868 0.161 0.000 0.865 92 T HN 0.284 8.603 8.240 0.131 0.000 0.435 93 A N 1.063 123.903 122.820 0.032 0.000 1.902 93 A HA -0.212 4.160 4.320 0.088 0.000 0.217 93 A C 1.692 179.277 177.584 0.001 0.000 1.181 93 A CA 3.014 55.078 52.037 0.045 0.000 0.623 93 A CB -0.963 18.063 19.000 0.044 0.000 0.818 93 A HN 0.482 8.652 8.150 0.034 0.000 0.443 94 Y N -0.252 119.910 120.300 -0.229 0.000 2.242 94 Y HA -0.449 3.935 4.550 -0.276 0.000 0.291 94 Y C 1.635 177.418 175.900 -0.196 0.000 1.137 94 Y CA 4.093 62.000 58.100 -0.323 0.000 1.181 94 Y CB 0.086 38.150 38.460 -0.660 0.000 0.989 94 Y HN 0.048 8.111 8.280 -0.059 0.181 0.527 95 N N -0.042 118.704 118.700 0.077 0.000 2.069 95 N HA -0.411 4.386 4.740 0.094 0.000 0.191 95 N C 2.034 177.570 175.510 0.043 0.000 1.031 95 N CA 3.155 56.247 53.050 0.069 0.000 0.852 95 N CB -0.347 38.178 38.487 0.063 0.000 1.018 95 N HN 0.057 8.359 8.380 0.058 0.113 0.423 96 F N 0.844 120.729 119.950 -0.109 0.000 2.186 96 F HA -0.185 4.276 4.527 -0.111 0.000 0.299 96 F C 1.561 177.260 175.800 -0.168 0.000 1.090 96 F CA 2.767 60.686 58.000 -0.135 0.000 1.307 96 F CB 0.124 39.032 39.000 -0.155 0.000 1.019 96 F HN -0.433 7.960 8.300 0.155 0.000 0.489 97 L N -0.257 120.751 121.223 -0.358 0.000 2.017 97 L HA -0.477 3.471 4.340 -0.652 0.000 0.208 97 L C 1.717 178.306 176.870 -0.469 0.000 1.073 97 L CA 4.030 58.571 54.840 -0.499 0.000 0.745 97 L CB -0.259 41.550 42.059 -0.418 0.000 0.894 97 L HN 0.368 8.338 8.230 -0.142 0.174 0.432 98 Q N -2.597 116.967 119.800 -0.392 0.000 2.119 98 Q HA -0.317 3.852 4.340 -0.284 0.000 0.201 98 Q C 2.073 177.959 176.000 -0.191 0.000 0.972 98 Q CA 2.609 58.254 55.803 -0.263 0.000 0.847 98 Q CB -0.476 28.193 28.738 -0.116 0.000 0.903 98 Q HN 0.424 8.358 8.270 -0.376 0.110 0.433 99 K N -0.807 119.481 120.400 -0.185 0.000 2.057 99 K HA -0.192 4.091 4.320 -0.062 0.000 0.206 99 K C 1.318 177.809 176.600 -0.182 0.000 1.050 99 K CA 1.990 58.205 56.287 -0.120 0.000 0.935 99 K CB -0.133 32.347 32.500 -0.034 0.000 0.715 99 K HN -0.545 7.489 8.250 -0.197 0.097 0.439 100 N N -3.447 115.022 118.700 -0.385 0.000 2.353 100 N HA -0.070 4.549 4.740 -0.202 0.000 0.185 100 N C -0.787 174.534 175.510 -0.315 0.000 1.098 100 N CA 0.557 53.373 53.050 -0.389 0.000 0.872 100 N CB 0.831 38.864 38.487 -0.756 0.000 0.970 100 N HN -0.302 7.742 8.380 -0.560 0.000 0.467 101 D N -1.843 118.380 120.400 -0.295 0.000 2.775 101 D HA -0.307 4.230 4.640 -0.199 -0.016 0.235 101 D C -0.694 175.472 176.300 -0.223 0.000 1.120 101 D CA 0.919 54.792 54.000 -0.211 0.000 0.708 101 D CB -0.937 39.787 40.800 -0.126 0.000 1.084 101 D HN -0.477 7.514 8.370 -0.319 0.188 0.434 102 L N -2.205 118.828 121.223 -0.317 0.000 2.479 102 L HA 0.024 4.249 4.340 -0.192 0.000 0.248 102 L C -0.372 176.477 176.870 -0.035 0.000 1.205 102 L CA -1.734 52.976 54.840 -0.216 0.000 0.817 102 L CB 0.462 42.308 42.059 -0.354 0.000 1.162 102 L HN 0.149 8.023 8.230 -0.417 0.106 0.486 103 N N 0.172 119.003 118.700 0.218 0.000 2.497 103 N HA 0.171 4.892 4.740 -0.032 0.000 0.271 103 N C -0.475 175.016 175.510 -0.031 0.000 1.142 103 N CA -2.147 50.927 53.050 0.039 0.000 0.965 103 N CB 0.810 39.230 38.487 -0.111 0.000 1.077 103 N HN 0.008 8.711 8.380 0.538 0.000 0.462 104 P HA -0.143 4.180 4.420 -0.162 0.000 0.226 104 P C 0.541 177.791 177.300 -0.083 0.000 1.146 104 P CA 1.846 64.880 63.100 -0.109 0.000 0.773 104 P CB 0.205 31.864 31.700 -0.069 0.000 0.772 105 M N -3.654 115.830 119.600 -0.194 0.000 2.374 105 M HA -0.249 4.151 4.480 -0.133 0.000 0.264 105 M C 1.128 177.287 176.300 -0.234 0.000 1.067 105 M CA 2.805 57.953 55.300 -0.254 0.000 1.103 105 M CB -0.159 32.194 32.600 -0.411 0.000 1.402 105 M HN -0.396 7.678 8.290 -0.241 0.071 0.444 106 F N -3.581 116.348 119.950 -0.035 0.000 2.512 106 F HA -0.058 4.473 4.527 0.007 0.000 0.296 106 F C 1.289 177.088 175.800 -0.001 0.000 1.110 106 F CA 1.320 59.308 58.000 -0.019 0.000 1.446 106 F CB -0.927 38.040 39.000 -0.054 0.000 1.092 106 F HN 0.339 8.386 8.300 -0.145 0.166 0.554 107 L N 0.081 121.382 121.223 0.129 0.000 2.043 107 L HA -0.431 3.950 4.340 0.069 0.000 0.212 107 L C 0.956 177.913 176.870 0.145 0.000 1.075 107 L CA 3.773 58.670 54.840 0.095 0.000 0.752 107 L CB -0.332 41.762 42.059 0.058 0.000 0.891 107 L HN -0.705 7.398 8.230 0.070 0.170 0.432 108 D N -3.298 117.185 120.400 0.138 0.000 2.097 108 D HA -0.367 4.370 4.640 0.160 0.000 0.197 108 D C 1.738 178.104 176.300 0.108 0.000 0.984 108 D CA 4.025 58.101 54.000 0.128 0.000 0.826 108 D CB -0.188 40.666 40.800 0.089 0.000 0.973 108 D HN -0.002 8.427 8.370 0.110 0.007 0.460 109 Q N -0.911 118.964 119.800 0.124 0.000 2.079 109 Q HA -0.222 4.182 4.340 0.106 0.000 0.200 109 Q C 2.422 178.491 176.000 0.115 0.000 0.974 109 Q CA 2.843 58.725 55.803 0.131 0.000 0.840 109 Q CB -0.282 28.565 28.738 0.182 0.000 0.898 109 Q HN -0.625 7.645 8.270 0.135 0.081 0.430 110 V N -2.815 117.175 119.914 0.126 0.000 2.323 110 V HA -0.363 3.777 4.120 0.034 0.000 0.244 110 V C 1.750 177.856 176.094 0.020 0.000 1.041 110 V CA 3.039 65.386 62.300 0.079 0.000 1.025 110 V CB -0.679 31.222 31.823 0.131 0.000 0.656 110 V HN 0.069 8.356 8.190 0.161 0.000 0.451 111 A N 0.500 123.350 122.820 0.050 0.000 1.902 111 A HA -0.313 3.990 4.320 -0.028 0.000 0.217 111 A C 2.126 179.696 177.584 -0.023 0.000 1.181 111 A CA 3.129 55.181 52.037 0.025 0.000 0.623 111 A CB -0.545 18.533 19.000 0.131 0.000 0.818 111 A HN 0.100 8.305 8.150 0.091 0.000 0.443 112 K N -1.749 118.655 120.400 0.006 0.000 2.097 112 K HA -0.267 4.024 4.320 -0.049 0.000 0.206 112 K C 2.282 178.821 176.600 -0.101 0.000 1.049 112 K CA 2.382 58.648 56.287 -0.036 0.000 0.933 112 K CB -0.420 32.075 32.500 -0.007 0.000 0.717 112 K HN -0.112 8.164 8.250 0.044 0.000 0.442 113 F N 1.464 121.270 119.950 -0.241 0.000 2.186 113 F HA -0.183 4.159 4.527 -0.308 0.000 0.299 113 F C 2.056 177.626 175.800 -0.383 0.000 1.090 113 F CA 3.184 60.959 58.000 -0.376 0.000 1.307 113 F CB 0.287 38.878 39.000 -0.683 0.000 1.019 113 F HN -0.679 7.650 8.300 0.049 0.000 0.489 114 I N -0.152 120.319 120.570 -0.166 0.000 2.208 114 I HA -0.681 3.245 4.170 -0.408 0.000 0.245 114 I C 1.798 177.665 176.117 -0.416 0.000 1.097 114 I CA 4.559 65.609 61.300 -0.416 0.000 1.363 114 I CB -0.159 37.504 38.000 -0.563 0.000 1.051 114 I HN 0.076 8.146 8.210 -0.115 0.071 0.413 115 I N 0.395 120.803 120.570 -0.270 0.000 2.179 115 I HA -0.532 3.542 4.170 -0.161 0.000 0.242 115 I C 2.727 178.722 176.117 -0.204 0.000 1.088 115 I CA 4.248 65.434 61.300 -0.189 0.000 1.357 115 I CB -0.105 37.821 38.000 -0.123 0.000 1.051 115 I HN 0.068 8.063 8.210 -0.217 0.085 0.409 116 D N 0.122 120.350 120.400 -0.287 0.000 2.158 116 D HA -0.295 4.189 4.640 -0.259 0.000 0.197 116 D C 2.785 178.906 176.300 -0.299 0.000 0.995 116 D CA 3.633 57.427 54.000 -0.344 0.000 0.846 116 D CB -0.538 39.904 40.800 -0.596 0.000 0.941 116 D HN -0.007 8.109 8.370 -0.309 0.069 0.456 117 N N -2.672 115.856 118.700 -0.286 0.000 2.364 117 N HA -0.248 4.353 4.740 -0.232 0.000 0.183 117 N C 0.163 175.573 175.510 -0.168 0.000 1.022 117 N CA 1.818 54.739 53.050 -0.216 0.000 0.883 117 N CB 0.361 38.765 38.487 -0.140 0.000 0.965 117 N HN -0.413 7.673 8.380 -0.315 0.105 0.438 118 T N -7.135 107.356 114.554 -0.104 0.000 3.040 118 T HA 0.156 4.473 4.350 -0.054 0.000 0.266 118 T C -0.475 174.191 174.700 -0.057 0.000 1.005 118 T CA -0.668 61.407 62.100 -0.042 0.000 0.906 118 T CB 0.911 69.814 68.868 0.057 0.000 1.082 118 T HN -0.315 7.674 8.240 -0.132 0.173 0.531 119 K N 1.318 121.661 120.400 -0.096 0.000 2.280 119 K HA 0.182 4.465 4.320 -0.061 0.000 0.234 119 K C 0.079 176.625 176.600 -0.091 0.000 1.028 119 K CA -1.446 54.788 56.287 -0.087 0.000 0.882 119 K CB 2.751 35.188 32.500 -0.105 0.000 1.194 119 K HN -0.620 7.341 8.250 -0.133 0.210 0.458 120 G N -2.337 106.418 108.800 -0.075 0.000 2.647 120 G HA2 -0.138 3.862 3.960 -0.062 0.000 0.271 120 G HA3 -0.138 3.788 3.960 -0.057 0.000 0.271 120 G C -0.028 174.818 174.900 -0.090 0.000 1.300 120 G CA 0.441 45.500 45.100 -0.069 0.000 0.997 120 G HN 0.125 8.375 8.290 -0.065 0.000 0.533 121 Q N -2.222 117.534 119.800 -0.075 0.000 2.117 121 Q HA -0.543 3.846 4.340 -0.061 -0.085 0.177 121 Q C 1.941 177.884 176.000 -0.094 0.000 2.920 121 Q CA 2.717 58.471 55.803 -0.081 0.000 0.193 121 Q CB -1.342 27.338 28.738 -0.096 0.000 0.212 121 Q HN 0.300 8.445 8.270 -0.058 0.089 0.373 122 M N -0.455 119.062 119.600 -0.139 0.000 2.248 122 M HA -0.111 4.292 4.480 -0.128 0.000 0.265 122 M C 0.834 177.067 176.300 -0.112 0.000 1.079 122 M CA 2.290 57.496 55.300 -0.157 0.000 1.150 122 M CB 0.555 32.986 32.600 -0.283 0.000 1.366 122 M HN -0.178 7.952 8.290 -0.158 0.065 0.433 123 L N -4.807 116.348 121.223 -0.113 0.000 2.519 123 L HA 0.239 4.534 4.340 -0.075 0.000 0.194 123 L C 1.434 178.270 176.870 -0.058 0.000 1.072 123 L CA 0.577 55.364 54.840 -0.088 0.000 0.845 123 L CB 1.273 43.263 42.059 -0.116 0.000 1.138 123 L HN -0.548 7.606 8.230 -0.127 0.000 0.487 124 G N -3.239 105.526 108.800 -0.059 0.000 2.650 124 G HA2 -0.101 3.841 3.960 -0.030 0.000 0.214 124 G HA3 -0.101 3.835 3.960 -0.040 0.000 0.214 124 G C -0.117 174.762 174.900 -0.035 0.000 1.136 124 G CA 0.477 45.553 45.100 -0.040 0.000 0.789 124 G HN -0.184 8.061 8.290 -0.074 0.000 0.536 125 L N -2.879 118.318 121.223 -0.043 0.000 3.982 125 L HA -0.543 3.893 4.340 -0.042 -0.121 0.053 125 L C 1.698 178.549 176.870 -0.032 0.000 4.051 125 L CA 2.293 57.112 54.840 -0.035 0.000 0.965 125 L CB -1.126 40.920 42.059 -0.022 0.000 3.355 125 L HN -0.345 7.809 8.230 -0.055 0.043 0.862 126 G N 0.460 109.246 108.800 -0.023 0.000 2.303 126 G HA2 -0.404 3.546 3.960 -0.017 0.000 0.260 126 G HA3 -0.404 3.542 3.960 -0.024 0.000 0.260 126 G C -0.984 173.906 174.900 -0.017 0.000 1.106 126 G CA -0.021 45.066 45.100 -0.020 0.000 0.900 126 G HN -0.244 8.034 8.290 -0.020 0.000 0.495 127 N N 0.259 118.951 118.700 -0.014 0.000 2.469 127 N HA 0.370 5.103 4.740 -0.012 0.000 0.253 127 N C -1.687 173.819 175.510 -0.008 0.000 0.970 127 N CA -1.698 51.345 53.050 -0.011 0.000 0.940 127 N CB 0.546 39.028 38.487 -0.009 0.000 1.128 127 N HN 0.063 8.436 8.380 -0.013 0.000 0.503 128 P HA 0.000 4.417 4.420 -0.005 0.000 0.216 128 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 128 P CB 0.000 31.697 31.700 -0.006 0.000 0.726