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 1gyz_7_A DATA FIRST_RESID 59 DATA SEQUENCE WIARINAAVR AYGLNYSTFI NGLKKAGIEL DRKILADMAV RDPQAFEQVV DATA SEQUENCE NKVKEALQVQ 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 59 W HA 0.000 4.654 4.660 -0.010 0.000 0.303 59 W C 0.000 176.523 176.519 0.006 0.000 1.175 59 W CA 0.000 57.346 57.345 0.001 0.000 1.226 59 W CB 0.000 29.471 29.460 0.019 0.000 1.126 60 I N -3.054 117.553 120.570 0.061 0.000 3.639 60 I HA 0.313 4.499 4.170 0.026 0.000 0.265 60 I C -0.110 175.907 176.117 -0.166 0.000 1.087 60 I CA 0.417 61.694 61.300 -0.037 0.000 1.427 60 I CB 0.441 38.395 38.000 -0.075 0.000 1.824 60 I HN -0.392 7.801 8.210 -0.028 0.000 0.391 61 A N 0.053 122.777 122.820 -0.159 0.000 2.275 61 A HA 0.204 4.379 4.320 -0.241 0.000 0.212 61 A C 1.284 178.791 177.584 -0.128 0.000 1.201 61 A CA 2.023 53.955 52.037 -0.175 0.000 0.843 61 A CB -0.946 17.967 19.000 -0.146 0.000 0.873 61 A HN 0.180 8.246 8.150 -0.140 0.000 0.492 62 R N -2.211 118.231 120.500 -0.097 0.000 2.193 62 R HA -0.170 4.111 4.340 -0.099 0.000 0.213 62 R C 1.611 177.866 176.300 -0.074 0.000 1.055 62 R CA 2.295 58.346 56.100 -0.081 0.000 0.995 62 R CB -0.481 29.788 30.300 -0.052 0.000 0.893 62 R HN 0.544 8.704 8.270 -0.083 0.060 0.459 63 I N -0.389 120.170 120.570 -0.018 0.000 2.333 63 I HA -0.400 3.767 4.170 -0.005 0.000 0.246 63 I C 0.983 177.113 176.117 0.022 0.000 1.106 63 I CA 3.249 64.581 61.300 0.054 0.000 1.411 63 I CB -0.238 37.923 38.000 0.269 0.000 1.082 63 I HN -0.783 7.308 8.210 -0.007 0.115 0.420 64 N N -0.113 118.571 118.700 -0.028 0.000 2.120 64 N HA -0.300 4.501 4.740 0.101 0.000 0.188 64 N C 1.701 177.186 175.510 -0.042 0.000 1.024 64 N CA 3.316 56.357 53.050 -0.016 0.000 0.852 64 N CB 0.112 38.533 38.487 -0.111 0.000 1.003 64 N HN -0.617 7.695 8.380 -0.114 0.000 0.424 65 A N -2.508 120.265 122.820 -0.078 0.000 2.014 65 A HA -0.067 4.207 4.320 -0.077 0.000 0.218 65 A C 1.200 178.716 177.584 -0.113 0.000 1.163 65 A CA 2.224 54.207 52.037 -0.090 0.000 0.652 65 A CB -0.564 18.378 19.000 -0.096 0.000 0.808 65 A HN -0.404 7.506 8.150 -0.089 0.186 0.449 66 A N -2.343 120.392 122.820 -0.142 0.000 1.935 66 A HA -0.098 4.111 4.320 -0.185 0.000 0.214 66 A C 1.669 179.201 177.584 -0.086 0.000 1.178 66 A CA 2.333 54.254 52.037 -0.194 0.000 0.640 66 A CB 0.491 19.195 19.000 -0.493 0.000 0.825 66 A HN -0.537 7.401 8.150 -0.135 0.130 0.447 67 V N -5.279 114.600 119.914 -0.058 0.000 3.649 67 V HA -0.034 4.146 4.120 0.099 0.000 0.275 67 V C 0.398 176.420 176.094 -0.121 0.000 1.281 67 V CA 1.226 63.517 62.300 -0.016 0.000 1.143 67 V CB -0.633 31.133 31.823 -0.094 0.000 0.892 67 V HN -0.507 7.641 8.190 -0.070 0.000 0.441 68 R N -0.903 119.513 120.500 -0.140 0.000 2.276 68 R HA 0.107 4.640 4.340 -0.038 -0.216 0.203 68 R C 0.871 177.070 176.300 -0.168 0.000 1.017 68 R CA 1.495 57.534 56.100 -0.101 0.000 1.010 68 R CB -1.135 29.125 30.300 -0.068 0.000 0.900 68 R HN -0.574 7.561 8.270 -0.127 0.058 0.469 69 A N -0.455 122.150 122.820 -0.359 0.000 1.968 69 A HA -0.154 4.042 4.320 -0.207 0.000 0.217 69 A C 1.222 178.618 177.584 -0.313 0.000 1.169 69 A CA 2.138 53.949 52.037 -0.376 0.000 0.638 69 A CB -0.609 18.074 19.000 -0.528 0.000 0.812 69 A HN -0.230 7.589 8.150 -0.470 0.049 0.446 70 Y N -2.966 117.339 120.300 0.009 0.000 2.231 70 Y HA -0.093 4.458 4.550 0.001 0.000 0.294 70 Y C 1.519 177.425 175.900 0.010 0.000 1.120 70 Y CA 0.768 58.869 58.100 0.002 0.000 1.141 70 Y CB 0.568 39.022 38.460 -0.011 0.000 1.022 70 Y HN -0.478 7.362 8.280 -0.708 0.015 0.523 71 G N -4.894 103.987 108.800 0.134 0.000 2.672 71 G HA2 -0.274 3.746 3.960 0.100 0.000 0.197 71 G HA3 -0.274 3.720 3.960 0.057 0.000 0.197 71 G C -0.768 174.198 174.900 0.109 0.000 0.995 71 G CA -0.144 45.013 45.100 0.096 0.000 0.754 71 G HN -0.777 7.573 8.290 0.100 0.000 0.505 72 L N 1.068 122.386 121.223 0.159 0.000 2.452 72 L HA 0.146 4.574 4.340 0.148 0.000 0.267 72 L C -0.690 176.259 176.870 0.133 0.000 1.188 72 L CA -0.411 54.526 54.840 0.163 0.000 0.821 72 L CB 0.990 43.176 42.059 0.212 0.000 1.102 72 L HN -0.666 7.647 8.230 0.227 0.053 0.470 73 N N -2.336 116.459 118.700 0.159 0.000 2.299 73 N HA 0.080 4.898 4.740 0.129 0.000 0.246 73 N C -0.589 175.097 175.510 0.293 0.000 1.254 73 N CA -0.439 52.710 53.050 0.165 0.000 0.879 73 N CB 1.457 40.021 38.487 0.127 0.000 1.214 73 N HN 0.003 8.486 8.380 0.172 0.000 0.510 74 Y N -5.996 114.393 120.300 0.149 0.000 3.717 74 Y HA -0.515 4.251 4.550 0.360 0.000 0.389 74 Y C -0.968 175.078 175.900 0.243 0.000 1.263 74 Y CA 2.955 61.196 58.100 0.235 0.000 2.057 74 Y CB -2.043 36.518 38.460 0.167 0.000 0.874 74 Y HN 0.061 8.449 8.280 0.283 0.061 0.450 75 S N -1.554 114.203 115.700 0.095 0.000 2.406 75 S HA -0.200 4.131 4.470 -0.231 0.000 0.224 75 S C 0.645 175.240 174.600 -0.008 0.000 1.030 75 S CA 2.635 60.814 58.200 -0.034 0.000 0.958 75 S CB -0.619 62.620 63.200 0.066 0.000 0.811 75 S HN 0.298 8.623 8.310 0.209 0.110 0.489 76 T N -0.993 113.609 114.554 0.081 0.000 3.067 76 T HA 0.102 4.624 4.350 0.036 -0.149 0.257 76 T C 1.609 176.390 174.700 0.134 0.000 1.105 76 T CA 1.640 63.788 62.100 0.080 0.000 1.104 76 T CB -0.236 68.686 68.868 0.091 0.000 0.925 76 T HN -0.206 8.110 8.240 0.125 0.000 0.498 77 F N 2.861 122.810 119.950 -0.002 0.000 2.134 77 F HA -0.208 4.334 4.527 0.024 0.000 0.299 77 F C 1.030 176.799 175.800 -0.051 0.000 1.097 77 F CA 1.528 59.534 58.000 0.011 0.000 1.264 77 F CB -0.063 38.985 39.000 0.080 0.000 1.001 77 F HN -0.231 8.136 8.300 0.297 0.112 0.479 78 I N -2.561 117.945 120.570 -0.107 0.000 2.248 78 I HA -0.568 3.375 4.170 -0.378 0.000 0.248 78 I C 1.492 177.482 176.117 -0.212 0.000 1.107 78 I CA 3.624 64.759 61.300 -0.275 0.000 1.373 78 I CB -0.074 37.730 38.000 -0.328 0.000 1.055 78 I HN -0.452 7.548 8.210 -0.025 0.196 0.418 79 N N -1.566 117.060 118.700 -0.123 0.000 2.220 79 N HA -0.144 4.536 4.740 -0.099 0.000 0.182 79 N C 2.310 177.763 175.510 -0.094 0.000 1.023 79 N CA 2.667 55.663 53.050 -0.091 0.000 0.856 79 N CB -0.136 38.322 38.487 -0.048 0.000 0.997 79 N HN -0.697 7.526 8.380 -0.079 0.110 0.429 80 G N -0.066 108.687 108.800 -0.078 0.000 2.534 80 G HA2 -0.173 3.772 3.960 -0.025 0.000 0.217 80 G HA3 -0.173 3.756 3.960 -0.052 0.000 0.217 80 G C 1.251 176.082 174.900 -0.116 0.000 1.128 80 G CA 1.356 46.417 45.100 -0.064 0.000 0.784 80 G HN -0.375 7.887 8.290 -0.047 0.000 0.542 81 L N 0.769 121.857 121.223 -0.226 0.000 2.046 81 L HA -0.378 3.821 4.340 -0.235 0.000 0.208 81 L C 1.613 178.384 176.870 -0.165 0.000 1.077 81 L CA 2.857 57.536 54.840 -0.267 0.000 0.747 81 L CB -0.294 41.511 42.059 -0.423 0.000 0.896 81 L HN -0.131 7.900 8.230 -0.275 0.033 0.432 82 K N -1.283 119.033 120.400 -0.140 0.000 2.217 82 K HA -0.309 3.955 4.320 -0.094 0.000 0.202 82 K C 2.371 178.927 176.600 -0.073 0.000 1.051 82 K CA 2.802 59.031 56.287 -0.097 0.000 0.952 82 K CB -0.313 32.136 32.500 -0.085 0.000 0.736 82 K HN -0.465 7.592 8.250 -0.153 0.102 0.453 83 K N -1.369 118.988 120.400 -0.071 0.000 2.097 83 K HA -0.242 4.051 4.320 -0.045 0.000 0.205 83 K C 1.138 177.708 176.600 -0.050 0.000 1.050 83 K CA 1.994 58.249 56.287 -0.052 0.000 0.938 83 K CB -0.349 32.124 32.500 -0.045 0.000 0.718 83 K HN -0.641 7.438 8.250 -0.082 0.122 0.442 84 A N -4.473 118.310 122.820 -0.061 0.000 1.855 84 A HA -0.183 4.110 4.320 -0.046 0.000 0.215 84 A C -0.397 177.157 177.584 -0.050 0.000 1.191 84 A CA 1.683 53.687 52.037 -0.055 0.000 0.613 84 A CB 1.080 20.043 19.000 -0.062 0.000 0.829 84 A HN -0.533 7.473 8.150 -0.077 0.098 0.442 85 G N -5.218 103.546 108.800 -0.059 0.000 2.157 85 G HA2 -0.211 3.724 3.960 -0.041 0.000 0.114 85 G HA3 -0.211 3.809 3.960 -0.051 -0.091 0.114 85 G C -0.329 174.539 174.900 -0.052 0.000 1.041 85 G CA 0.147 45.217 45.100 -0.050 0.000 0.714 85 G HN -0.285 7.852 8.290 -0.074 0.108 0.492 86 I N -0.433 120.095 120.570 -0.070 0.000 2.900 86 I HA 0.049 4.190 4.170 -0.049 0.000 0.251 86 I C -0.094 175.974 176.117 -0.081 0.000 1.102 86 I CA 0.209 61.468 61.300 -0.068 0.000 1.457 86 I CB 1.256 39.211 38.000 -0.076 0.000 1.285 86 I HN -0.196 7.962 8.210 -0.088 0.000 0.459 87 E N -0.159 119.969 120.200 -0.120 0.000 2.389 87 E HA -0.410 3.839 4.350 -0.167 0.000 0.243 87 E C -2.147 174.386 176.600 -0.112 0.000 1.154 87 E CA 0.427 56.751 56.400 -0.125 0.000 0.723 87 E CB -0.664 28.985 29.700 -0.085 0.000 1.261 87 E HN -0.529 7.618 8.360 -0.145 0.126 0.390 88 L N -0.912 120.230 121.223 -0.136 0.000 2.381 88 L HA 0.182 4.497 4.340 -0.041 0.000 0.274 88 L C -1.905 174.936 176.870 -0.049 0.000 0.988 88 L CA -0.196 54.605 54.840 -0.066 0.000 0.824 88 L CB 2.465 44.506 42.059 -0.030 0.000 1.263 88 L HN -0.318 7.795 8.230 -0.195 0.000 0.410 89 D N 0.613 121.036 120.400 0.039 0.000 3.531 89 D HA -0.024 4.760 4.640 0.241 0.000 0.443 89 D C -1.303 175.118 176.300 0.201 0.000 0.722 89 D CA 0.388 54.494 54.000 0.176 0.000 0.931 89 D CB 0.611 41.545 40.800 0.224 0.000 1.666 89 D HN 0.340 8.732 8.370 0.036 0.000 0.244 90 R N -0.338 120.231 120.500 0.116 0.000 2.978 90 R HA 0.025 4.480 4.340 0.192 0.000 0.298 90 R C -1.077 175.298 176.300 0.126 0.000 1.296 90 R CA 0.001 56.178 56.100 0.128 0.000 1.181 90 R CB -1.064 29.277 30.300 0.068 0.000 1.348 90 R HN 0.019 8.326 8.270 0.063 0.000 0.585 91 K N -2.182 118.312 120.400 0.156 0.000 4.260 91 K HA -0.220 4.462 4.320 0.275 -0.197 0.975 91 K C -1.547 175.069 176.600 0.026 0.000 1.500 91 K CA -0.000 56.385 56.287 0.164 0.000 1.221 91 K CB 0.101 32.705 32.500 0.173 0.000 3.284 91 K HN -0.840 7.407 8.250 0.183 0.113 0.185 92 I N -3.970 116.566 120.570 -0.057 0.000 5.477 92 I HA -0.228 3.503 4.170 -0.733 0.000 0.127 92 I C -0.059 175.950 176.117 -0.179 0.000 1.813 92 I CA 1.106 62.172 61.300 -0.390 0.000 2.037 92 I CB -1.066 36.630 38.000 -0.506 0.000 3.348 92 I HN 0.449 8.746 8.210 0.146 0.000 0.169 93 L N -2.281 118.941 121.223 -0.001 0.000 2.470 93 L HA 0.190 4.546 4.340 0.025 0.000 0.219 93 L C 1.404 178.347 176.870 0.123 0.000 1.071 93 L CA 1.131 56.011 54.840 0.065 0.000 0.850 93 L CB 1.210 43.352 42.059 0.138 0.000 1.040 93 L HN -0.152 8.044 8.230 0.062 0.072 0.475 94 A N -0.868 122.057 122.820 0.174 0.000 2.042 94 A HA -0.462 3.960 4.320 0.169 0.000 0.222 94 A C 0.874 178.589 177.584 0.218 0.000 1.167 94 A CA 3.254 55.420 52.037 0.215 0.000 0.649 94 A CB -0.886 18.322 19.000 0.347 0.000 0.809 94 A HN 0.411 8.670 8.150 0.182 0.000 0.457 95 D N -3.097 117.413 120.400 0.182 0.000 2.092 95 D HA -0.317 4.583 4.640 0.434 0.000 0.193 95 D C 1.573 177.920 176.300 0.079 0.000 0.994 95 D CA 2.502 56.593 54.000 0.151 0.000 0.828 95 D CB -0.847 39.851 40.800 -0.169 0.000 0.963 95 D HN -0.330 7.995 8.370 0.044 0.071 0.450 96 M N 0.412 120.038 119.600 0.042 0.000 2.296 96 M HA -0.169 4.395 4.480 0.047 -0.056 0.265 96 M C 2.094 178.389 176.300 -0.009 0.000 1.064 96 M CA 2.540 57.873 55.300 0.054 0.000 1.109 96 M CB -0.841 31.819 32.600 0.100 0.000 1.396 96 M HN -0.378 7.836 8.290 0.033 0.095 0.430 97 A N -0.306 122.434 122.820 -0.133 0.000 2.019 97 A HA -0.186 3.437 4.320 -1.162 0.000 0.219 97 A C 0.781 177.981 177.584 -0.640 0.000 1.164 97 A CA 2.632 54.261 52.037 -0.680 0.000 0.644 97 A CB -0.380 18.289 19.000 -0.551 0.000 0.805 97 A HN -0.211 7.792 8.150 -0.025 0.132 0.449 98 V N -4.487 115.282 119.914 -0.242 0.000 2.908 98 V HA -0.007 3.990 4.120 -0.206 0.000 0.240 98 V C 1.351 177.410 176.094 -0.059 0.000 1.117 98 V CA 1.565 63.774 62.300 -0.151 0.000 1.133 98 V CB 0.100 31.878 31.823 -0.076 0.000 0.857 98 V HN -0.647 7.450 8.190 -0.116 0.024 0.478 99 R N -1.959 118.536 120.500 -0.008 0.000 2.237 99 R HA 0.035 4.388 4.340 0.021 0.000 0.195 99 R C -0.415 175.907 176.300 0.036 0.000 0.956 99 R CA 1.146 57.263 56.100 0.028 0.000 1.029 99 R CB 1.277 31.615 30.300 0.063 0.000 0.972 99 R HN -0.133 8.138 8.270 0.002 0.000 0.493 100 D N -0.880 119.547 120.400 0.045 0.000 2.441 100 D HA 0.468 5.145 4.640 0.061 0.000 0.287 100 D C -1.375 174.997 176.300 0.119 0.000 1.198 100 D CA -3.190 50.853 54.000 0.071 0.000 0.894 100 D CB 1.548 42.391 40.800 0.072 0.000 1.070 100 D HN -0.417 7.852 8.370 0.033 0.121 0.499 101 P HA 0.080 4.687 4.420 0.312 0.000 0.241 101 P C 0.940 178.363 177.300 0.204 0.000 1.191 101 P CA 0.981 64.206 63.100 0.209 0.000 0.771 101 P CB 0.592 32.383 31.700 0.151 0.000 0.929 102 Q N 0.209 120.090 119.800 0.135 0.000 2.020 102 Q HA -0.289 4.106 4.340 0.091 0.000 0.198 102 Q C 1.064 177.129 176.000 0.107 0.000 0.974 102 Q CA 3.252 59.115 55.803 0.100 0.000 0.829 102 Q CB -0.301 28.478 28.738 0.068 0.000 0.894 102 Q HN -0.311 8.105 8.270 0.113 -0.078 0.433 103 A N -0.792 122.103 122.820 0.125 0.000 1.929 103 A HA -0.210 4.159 4.320 0.083 0.000 0.216 103 A C 2.025 179.720 177.584 0.186 0.000 1.176 103 A CA 2.483 54.593 52.037 0.121 0.000 0.628 103 A CB -0.878 18.186 19.000 0.107 0.000 0.816 103 A HN -0.671 7.719 8.150 0.122 -0.166 0.444 104 F N 0.296 120.288 119.950 0.069 0.000 2.091 104 F HA -0.351 4.244 4.527 0.114 0.000 0.299 104 F C 1.313 177.167 175.800 0.089 0.000 1.103 104 F CA 2.141 60.198 58.000 0.094 0.000 1.228 104 F CB 0.059 39.116 39.000 0.095 0.000 0.984 104 F HN 0.338 8.841 8.300 0.338 0.000 0.477 105 E N -1.734 118.484 120.200 0.029 0.000 2.150 105 E HA -0.420 3.752 4.350 -0.297 0.000 0.193 105 E C 2.186 178.710 176.600 -0.126 0.000 0.985 105 E CA 2.924 59.254 56.400 -0.118 0.000 0.814 105 E CB -0.180 29.523 29.700 0.005 0.000 0.752 105 E HN -0.555 7.728 8.360 0.179 0.184 0.466 106 Q N -1.856 117.916 119.800 -0.045 0.000 2.123 106 Q HA -0.210 4.102 4.340 -0.047 0.000 0.199 106 Q C 2.818 178.785 176.000 -0.055 0.000 0.966 106 Q CA 2.680 58.461 55.803 -0.038 0.000 0.845 106 Q CB -0.416 28.322 28.738 0.001 0.000 0.907 106 Q HN -0.659 7.501 8.270 0.010 0.116 0.439 107 V N 0.738 120.628 119.914 -0.039 0.000 2.453 107 V HA -0.380 3.736 4.120 -0.007 0.000 0.247 107 V C 2.082 178.136 176.094 -0.066 0.000 1.048 107 V CA 4.069 66.363 62.300 -0.010 0.000 1.049 107 V CB -0.361 31.521 31.823 0.099 0.000 0.672 107 V HN -0.381 7.802 8.190 -0.013 0.000 0.457 108 V N 0.323 120.101 119.914 -0.228 0.000 2.407 108 V HA -0.548 3.447 4.120 -0.209 0.000 0.248 108 V C 1.622 177.557 176.094 -0.264 0.000 1.055 108 V CA 4.814 66.904 62.300 -0.348 0.000 1.049 108 V CB -0.271 31.121 31.823 -0.719 0.000 0.662 108 V HN 0.032 8.027 8.190 -0.325 0.000 0.455 109 N N -1.568 117.011 118.700 -0.202 0.000 2.270 109 N HA -0.269 4.370 4.740 -0.169 0.000 0.181 109 N C 1.906 177.356 175.510 -0.100 0.000 1.016 109 N CA 3.089 56.052 53.050 -0.144 0.000 0.870 109 N CB 0.097 38.523 38.487 -0.102 0.000 0.979 109 N HN -0.347 7.817 8.380 -0.193 0.101 0.431 110 K N 0.412 120.764 120.400 -0.081 0.000 2.062 110 K HA -0.251 4.038 4.320 -0.052 0.000 0.205 110 K C 1.816 178.380 176.600 -0.059 0.000 1.051 110 K CA 3.274 59.526 56.287 -0.058 0.000 0.941 110 K CB -0.073 32.401 32.500 -0.044 0.000 0.719 110 K HN -0.492 7.597 8.250 -0.083 0.112 0.440 111 V N -1.457 118.420 119.914 -0.062 0.000 2.548 111 V HA -0.345 3.746 4.120 -0.049 0.000 0.249 111 V C 1.952 178.012 176.094 -0.056 0.000 1.055 111 V CA 4.027 66.298 62.300 -0.048 0.000 1.065 111 V CB -0.123 31.697 31.823 -0.005 0.000 0.681 111 V HN -0.184 7.966 8.190 -0.065 0.000 0.462 112 K N -0.118 120.227 120.400 -0.091 0.000 2.103 112 K HA -0.281 3.994 4.320 -0.076 0.000 0.204 112 K C 1.432 177.995 176.600 -0.062 0.000 1.052 112 K CA 3.135 59.366 56.287 -0.093 0.000 0.945 112 K CB -0.934 31.479 32.500 -0.146 0.000 0.722 112 K HN -0.123 7.948 8.250 -0.117 0.110 0.443 113 E N 0.300 120.465 120.200 -0.058 0.000 2.028 113 E HA -0.287 4.040 4.350 -0.038 0.000 0.190 113 E C 2.083 178.662 176.600 -0.035 0.000 0.984 113 E CA 2.524 58.899 56.400 -0.042 0.000 0.800 113 E CB 0.009 29.686 29.700 -0.039 0.000 0.758 113 E HN -0.771 7.549 8.360 -0.067 0.000 0.448 114 A N -1.645 121.152 122.820 -0.038 0.000 1.940 114 A HA -0.234 4.068 4.320 -0.030 0.000 0.219 114 A C 1.832 179.398 177.584 -0.030 0.000 1.176 114 A CA 2.971 54.988 52.037 -0.034 0.000 0.631 114 A CB -0.298 18.679 19.000 -0.039 0.000 0.814 114 A HN -0.158 7.965 8.150 -0.044 0.000 0.446 115 L N -3.605 117.601 121.223 -0.029 0.000 2.546 115 L HA -0.017 4.311 4.340 -0.021 0.000 0.185 115 L C 1.271 178.131 176.870 -0.017 0.000 1.247 115 L CA 2.273 57.100 54.840 -0.022 0.000 0.848 115 L CB 0.485 42.534 42.059 -0.016 0.000 1.133 115 L HN -0.269 7.827 8.230 -0.034 0.113 0.504 116 Q N -1.567 118.222 119.800 -0.018 0.000 2.123 116 Q HA -0.227 4.112 4.340 -0.002 0.000 0.199 116 Q C 1.748 177.741 176.000 -0.011 0.000 0.966 116 Q CA 2.515 58.312 55.803 -0.010 0.000 0.845 116 Q CB 0.642 29.373 28.738 -0.011 0.000 0.907 116 Q HN -0.512 7.744 8.270 -0.023 0.000 0.439 117 V N -1.456 118.447 119.914 -0.018 0.000 3.431 117 V HA -0.041 4.072 4.120 -0.011 0.000 0.253 117 V C 0.111 176.196 176.094 -0.015 0.000 1.184 117 V CA 0.933 63.223 62.300 -0.016 0.000 1.104 117 V CB 0.890 32.699 31.823 -0.023 0.000 0.799 117 V HN -0.110 8.048 8.190 -0.025 0.017 0.462 118 Q N 0.000 119.790 119.800 -0.017 0.000 2.315 118 Q HA 0.000 4.332 4.340 -0.014 0.000 0.214 118 Q CA 0.000 55.794 55.803 -0.014 0.000 1.022 118 Q CB 0.000 28.728 28.738 -0.016 0.000 1.108 118 Q HN 0.000 8.171 8.270 -0.020 0.087 0.481