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 1kbh_1_B DATA FIRST_RESID 48 DATA SEQUENCE PNRSISPSAL QDLLRTLKSP SSPQQQQQVL NILKSNPQLM AAFIKQRTAK DATA SEQUENCE YVANQPGMQ 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 48 P HA 0.000 4.417 4.420 -0.004 0.000 0.216 48 P C 0.000 177.298 177.300 -0.004 0.000 1.155 48 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 48 P CB 0.000 31.696 31.700 -0.007 0.000 0.726 49 N N 1.941 120.639 118.700 -0.003 0.000 2.584 49 N HA -0.085 4.653 4.740 -0.002 0.000 0.318 49 N C 0.400 175.909 175.510 -0.001 0.000 0.669 49 N CA 0.054 53.102 53.050 -0.002 0.000 1.248 49 N CB 1.166 39.652 38.487 -0.002 0.000 1.659 49 N HN 0.625 8.923 8.380 -0.002 0.080 1.460 50 R N 3.073 123.572 120.500 -0.001 0.000 2.092 50 R HA -0.004 4.336 4.340 0.000 0.000 0.226 50 R C -0.090 176.210 176.300 0.000 0.000 1.140 50 R CA 1.685 57.785 56.100 -0.000 0.000 0.910 50 R CB -0.396 29.904 30.300 -0.000 0.000 0.822 50 R HN 0.202 8.471 8.270 -0.001 0.000 0.433 51 S N -0.108 115.591 115.700 -0.000 0.000 2.525 51 S HA 0.071 4.541 4.470 0.001 0.000 0.278 51 S C 0.082 174.681 174.600 -0.002 0.000 1.234 51 S CA -0.965 57.235 58.200 -0.000 0.000 1.058 51 S CB 1.566 64.766 63.200 -0.000 0.000 0.983 51 S HN -0.228 8.082 8.310 -0.001 0.000 0.495 52 I N 2.246 122.816 120.570 -0.002 0.000 3.035 52 I HA -0.138 4.030 4.170 -0.004 0.000 0.271 52 I C 0.036 176.149 176.117 -0.006 0.000 1.190 52 I CA 1.652 62.950 61.300 -0.003 0.000 1.472 52 I CB 0.201 38.200 38.000 -0.002 0.000 1.116 52 I HN 0.528 8.738 8.210 -0.000 0.000 0.443 53 S N -4.581 111.116 115.700 -0.006 0.000 2.572 53 S HA 0.384 4.846 4.470 -0.013 0.000 0.228 53 S C -1.081 173.514 174.600 -0.008 0.000 0.963 53 S CA -0.798 57.396 58.200 -0.009 0.000 0.939 53 S CB -0.933 62.262 63.200 -0.009 0.000 0.804 53 S HN -0.271 8.037 8.310 -0.004 0.000 0.480 54 P HA -0.086 4.332 4.420 -0.005 0.000 0.230 54 P C -0.063 177.233 177.300 -0.007 0.000 1.158 54 P CA 1.503 64.600 63.100 -0.005 0.000 0.769 54 P CB -0.149 31.548 31.700 -0.004 0.000 0.807 55 S N -0.986 114.709 115.700 -0.009 0.000 2.387 55 S HA -0.155 4.309 4.470 -0.008 0.000 0.221 55 S C 1.646 176.239 174.600 -0.013 0.000 1.041 55 S CA 1.583 59.777 58.200 -0.010 0.000 0.959 55 S CB -0.180 63.013 63.200 -0.010 0.000 0.843 55 S HN -0.061 8.194 8.310 -0.009 0.049 0.488 56 A N 2.829 125.639 122.820 -0.016 0.000 2.076 56 A HA -0.173 4.179 4.320 -0.023 -0.046 0.220 56 A C 1.634 179.208 177.584 -0.017 0.000 1.160 56 A CA 2.317 54.342 52.037 -0.021 0.000 0.653 56 A CB -0.796 18.188 19.000 -0.027 0.000 0.801 56 A HN -0.102 8.039 8.150 -0.016 0.000 0.455 57 L N -2.243 118.973 121.223 -0.012 0.000 2.129 57 L HA -0.338 3.998 4.340 -0.007 0.000 0.212 57 L C 1.350 178.215 176.870 -0.008 0.000 1.087 57 L CA 2.907 57.743 54.840 -0.008 0.000 0.757 57 L CB -0.153 41.902 42.059 -0.005 0.000 0.896 57 L HN 0.375 8.480 8.230 -0.011 0.118 0.434 58 Q N -1.665 118.130 119.800 -0.009 0.000 2.159 58 Q HA -0.050 4.286 4.340 -0.007 0.000 0.194 58 Q C 1.968 177.961 176.000 -0.011 0.000 0.968 58 Q CA 3.049 58.847 55.803 -0.008 0.000 0.837 58 Q CB 0.485 29.218 28.738 -0.007 0.000 0.920 58 Q HN -0.109 8.008 8.270 -0.010 0.147 0.485 59 D N -0.104 120.288 120.400 -0.014 0.000 2.162 59 D HA -0.100 4.532 4.640 -0.014 0.000 0.203 59 D C 2.258 178.545 176.300 -0.022 0.000 0.967 59 D CA 3.404 57.394 54.000 -0.017 0.000 0.840 59 D CB 0.380 41.169 40.800 -0.018 0.000 0.972 59 D HN -0.312 8.050 8.370 -0.014 0.000 0.482 60 L N 0.297 121.504 121.223 -0.027 0.000 2.179 60 L HA -0.120 4.194 4.340 -0.043 0.000 0.208 60 L C 1.011 177.866 176.870 -0.025 0.000 1.096 60 L CA 2.362 57.180 54.840 -0.037 0.000 0.779 60 L CB -0.250 41.779 42.059 -0.050 0.000 0.922 60 L HN -0.020 8.048 8.230 -0.024 0.148 0.443 61 L N -0.304 120.909 121.223 -0.016 0.000 1.970 61 L HA -0.440 3.896 4.340 -0.005 0.000 0.212 61 L C 1.519 178.385 176.870 -0.007 0.000 1.071 61 L CA 3.735 58.570 54.840 -0.008 0.000 0.751 61 L CB -0.475 41.580 42.059 -0.006 0.000 0.889 61 L HN 0.089 8.309 8.230 -0.017 0.000 0.432 62 R N -2.885 117.611 120.500 -0.008 0.000 2.152 62 R HA -0.284 4.053 4.340 -0.004 0.000 0.232 62 R C 2.395 178.690 176.300 -0.008 0.000 1.117 62 R CA 2.909 59.005 56.100 -0.007 0.000 0.981 62 R CB -1.196 29.100 30.300 -0.007 0.000 0.870 62 R HN 0.518 8.675 8.270 -0.009 0.108 0.451 63 T N 1.975 116.522 114.554 -0.013 0.000 2.929 63 T HA -0.221 4.284 4.350 -0.012 -0.162 0.271 63 T C 0.233 174.927 174.700 -0.010 0.000 1.085 63 T CA 4.717 66.808 62.100 -0.015 0.000 1.125 63 T CB -0.010 68.842 68.868 -0.027 0.000 0.874 63 T HN -0.080 7.959 8.240 -0.016 0.191 0.494 64 L N -2.158 119.062 121.223 -0.005 0.000 2.717 64 L HA 0.211 4.555 4.340 0.007 0.000 0.239 64 L C 0.851 177.724 176.870 0.006 0.000 1.086 64 L CA 0.306 55.149 54.840 0.005 0.000 0.897 64 L CB 1.093 43.160 42.059 0.013 0.000 1.214 64 L HN -0.547 7.543 8.230 -0.007 0.136 0.508 65 K N 0.085 120.486 120.400 0.003 0.000 2.057 65 K HA -0.255 4.067 4.320 0.004 0.000 0.207 65 K C 0.290 176.891 176.600 0.002 0.000 1.049 65 K CA 2.585 58.873 56.287 0.002 0.000 0.931 65 K CB 0.247 32.748 32.500 0.001 0.000 0.714 65 K HN 0.366 8.509 8.250 0.000 0.107 0.440 66 S N 1.187 116.887 115.700 0.001 0.000 2.422 66 S HA 0.259 4.730 4.470 0.001 0.000 0.283 66 S C -1.701 172.901 174.600 0.003 0.000 1.163 66 S CA -2.306 55.895 58.200 0.001 0.000 1.054 66 S CB -0.685 62.514 63.200 -0.001 0.000 0.967 66 S HN -0.400 7.800 8.310 -0.001 0.110 0.499 67 P HA -0.073 4.353 4.420 0.009 0.000 0.267 67 P C 0.871 178.177 177.300 0.009 0.000 1.201 67 P CA 0.093 63.198 63.100 0.007 0.000 0.775 67 P CB 0.520 32.224 31.700 0.007 0.000 0.854 68 S N 1.007 116.715 115.700 0.014 0.000 2.889 68 S HA -0.235 4.303 4.470 0.014 -0.059 0.235 68 S C 0.122 174.732 174.600 0.016 0.000 0.978 68 S CA 1.678 59.888 58.200 0.017 0.000 1.010 68 S CB -1.319 61.898 63.200 0.028 0.000 0.799 68 S HN 0.559 8.878 8.310 0.016 0.000 0.534 69 S N 2.074 117.781 115.700 0.012 0.000 2.357 69 S HA 0.160 4.637 4.470 0.013 0.000 0.209 69 S C -0.273 174.332 174.600 0.008 0.000 1.023 69 S CA 2.995 61.201 58.200 0.011 0.000 0.933 69 S CB -0.663 62.543 63.200 0.009 0.000 0.897 69 S HN 0.019 8.190 8.310 0.010 0.145 0.529 70 P HA -0.066 4.356 4.420 0.004 0.000 0.222 70 P C 0.067 177.369 177.300 0.004 0.000 1.153 70 P CA 1.517 64.620 63.100 0.004 0.000 0.798 70 P CB -0.108 31.594 31.700 0.003 0.000 0.796 71 Q N -3.794 116.009 119.800 0.004 0.000 2.228 71 Q HA 0.163 4.635 4.340 -0.000 -0.131 0.211 71 Q C 0.573 176.577 176.000 0.008 0.000 0.890 71 Q CA -1.379 54.426 55.803 0.003 0.000 0.953 71 Q CB -1.660 27.079 28.738 0.001 0.000 1.053 71 Q HN -0.501 7.750 8.270 0.005 0.022 0.471 72 Q N -2.507 117.299 119.800 0.011 0.000 2.291 72 Q HA -0.290 4.148 4.340 0.022 -0.084 0.206 72 Q C 0.558 176.568 176.000 0.017 0.000 0.976 72 Q CA 1.522 57.336 55.803 0.017 0.000 0.875 72 Q CB -0.280 28.468 28.738 0.017 0.000 0.927 72 Q HN -0.583 7.535 8.270 0.009 0.157 0.450 73 Q N -0.427 119.378 119.800 0.009 0.000 2.407 73 Q HA 0.091 4.437 4.340 0.011 0.000 0.214 73 Q C 0.940 176.941 176.000 0.001 0.000 1.043 73 Q CA -0.625 55.181 55.803 0.006 0.000 0.983 73 Q CB 0.340 29.079 28.738 0.002 0.000 1.211 73 Q HN -0.663 7.645 8.270 0.006 -0.034 0.564 74 Q N 0.051 119.850 119.800 -0.001 0.000 2.576 74 Q HA -0.367 3.966 4.340 -0.012 0.000 0.218 74 Q C 1.428 177.414 176.000 -0.025 0.000 0.983 74 Q CA 2.632 58.429 55.803 -0.011 0.000 0.920 74 Q CB -1.283 27.452 28.738 -0.006 0.000 0.973 74 Q HN 0.566 8.838 8.270 0.003 0.000 0.528 75 Q N -1.305 118.482 119.800 -0.022 0.000 2.291 75 Q HA -0.235 4.087 4.340 -0.029 0.000 0.206 75 Q C 1.609 177.581 176.000 -0.047 0.000 0.976 75 Q CA 2.847 58.633 55.803 -0.029 0.000 0.875 75 Q CB -1.434 27.291 28.738 -0.020 0.000 0.927 75 Q HN 0.445 8.592 8.270 -0.014 0.115 0.450 76 V N 0.985 120.865 119.914 -0.056 0.000 2.270 76 V HA -0.519 3.543 4.120 -0.096 0.000 0.245 76 V C 1.670 177.678 176.094 -0.142 0.000 1.043 76 V CA 3.656 65.896 62.300 -0.100 0.000 1.014 76 V CB -0.454 31.305 31.823 -0.106 0.000 0.645 76 V HN -0.791 7.346 8.190 -0.040 0.030 0.447 77 L N -0.870 120.280 121.223 -0.121 0.000 2.079 77 L HA -0.447 3.774 4.340 -0.198 0.000 0.210 77 L C 2.063 178.878 176.870 -0.092 0.000 1.081 77 L CA 3.008 57.775 54.840 -0.122 0.000 0.752 77 L CB -0.394 41.628 42.059 -0.062 0.000 0.896 77 L HN -0.255 7.863 8.230 -0.083 0.062 0.433 78 N N -1.014 117.646 118.700 -0.066 0.000 2.331 78 N HA -0.222 4.493 4.740 -0.043 0.000 0.180 78 N C 1.751 177.228 175.510 -0.055 0.000 1.019 78 N CA 3.088 56.108 53.050 -0.049 0.000 0.881 78 N CB 0.106 38.572 38.487 -0.035 0.000 0.972 78 N HN 0.321 8.552 8.380 -0.059 0.114 0.435 79 I N -0.277 120.251 120.570 -0.070 0.000 2.731 79 I HA -0.292 3.847 4.170 -0.051 0.000 0.260 79 I C 1.335 177.398 176.117 -0.088 0.000 1.138 79 I CA 2.892 64.151 61.300 -0.068 0.000 1.461 79 I CB 0.178 38.142 38.000 -0.060 0.000 1.128 79 I HN -0.518 7.538 8.210 -0.081 0.105 0.438 80 L N 0.470 121.609 121.223 -0.139 0.000 2.010 80 L HA -0.551 3.669 4.340 -0.199 0.000 0.219 80 L C 1.913 178.713 176.870 -0.116 0.000 1.077 80 L CA 3.855 58.580 54.840 -0.191 0.000 0.773 80 L CB -0.431 41.432 42.059 -0.327 0.000 0.892 80 L HN 0.582 8.612 8.230 -0.154 0.108 0.436 81 K N -4.001 116.348 120.400 -0.086 0.000 2.360 81 K HA -0.327 3.969 4.320 -0.040 0.000 0.201 81 K C 1.474 178.055 176.600 -0.033 0.000 1.046 81 K CA 2.261 58.520 56.287 -0.048 0.000 0.940 81 K CB -0.492 31.986 32.500 -0.037 0.000 0.748 81 K HN -0.702 7.492 8.250 -0.095 0.000 0.465 82 S N -0.319 115.359 115.700 -0.037 0.000 2.345 82 S HA -0.232 4.226 4.470 -0.020 0.000 0.220 82 S C 0.744 175.334 174.600 -0.018 0.000 1.031 82 S CA 2.299 60.483 58.200 -0.025 0.000 0.996 82 S CB 0.097 63.280 63.200 -0.027 0.000 0.882 82 S HN -0.107 7.998 8.310 -0.050 0.175 0.445 83 N N 2.764 121.453 118.700 -0.019 0.000 2.437 83 N HA 0.424 5.160 4.740 -0.006 0.000 0.243 83 N C -1.722 173.786 175.510 -0.003 0.000 1.041 83 N CA -3.205 49.840 53.050 -0.009 0.000 0.940 83 N CB 0.880 39.363 38.487 -0.007 0.000 1.133 83 N HN -0.434 7.929 8.380 -0.028 0.000 0.506 84 P HA -0.166 4.259 4.420 0.009 0.000 0.218 84 P C 1.278 178.591 177.300 0.022 0.000 1.149 84 P CA 2.015 65.121 63.100 0.011 0.000 0.817 84 P CB 0.621 32.327 31.700 0.010 0.000 0.785 85 Q N -2.406 117.406 119.800 0.020 0.000 2.123 85 Q HA -0.257 4.101 4.340 0.030 0.000 0.199 85 Q C 2.497 178.520 176.000 0.038 0.000 0.966 85 Q CA 3.134 58.953 55.803 0.027 0.000 0.845 85 Q CB -0.237 28.513 28.738 0.020 0.000 0.907 85 Q HN -0.095 8.352 8.270 0.014 -0.169 0.439 86 L N 1.017 122.259 121.223 0.031 0.000 2.017 86 L HA -0.297 4.075 4.340 0.053 0.000 0.208 86 L C 1.778 178.690 176.870 0.069 0.000 1.073 86 L CA 3.079 57.943 54.840 0.040 0.000 0.745 86 L CB -0.469 41.597 42.059 0.011 0.000 0.894 86 L HN -0.282 8.268 8.230 0.018 -0.309 0.432 87 M N -0.877 118.749 119.600 0.043 0.000 2.065 87 M HA -0.428 4.079 4.480 0.045 0.000 0.259 87 M C 2.020 178.411 176.300 0.152 0.000 1.069 87 M CA 2.854 58.195 55.300 0.069 0.000 1.110 87 M CB -1.126 31.489 32.600 0.024 0.000 1.328 87 M HN 0.305 8.606 8.290 0.018 0.000 0.405 88 A N -1.812 121.068 122.820 0.100 0.000 1.902 88 A HA -0.331 4.049 4.320 0.101 0.000 0.217 88 A C 1.739 179.381 177.584 0.097 0.000 1.181 88 A CA 3.192 55.284 52.037 0.092 0.000 0.623 88 A CB -0.911 18.122 19.000 0.056 0.000 0.818 88 A HN 0.436 8.518 8.150 0.068 0.109 0.443 89 A N -0.818 122.059 122.820 0.095 0.000 1.933 89 A HA -0.261 4.092 4.320 0.054 0.000 0.218 89 A C 1.576 179.233 177.584 0.120 0.000 1.175 89 A CA 2.820 54.908 52.037 0.084 0.000 0.628 89 A CB -0.771 18.270 19.000 0.069 0.000 0.814 89 A HN 0.401 8.484 8.150 0.085 0.117 0.444 90 F N 0.334 120.286 119.950 0.003 0.000 2.026 90 F HA -0.445 4.079 4.527 -0.005 0.000 0.296 90 F C 1.371 177.178 175.800 0.012 0.000 1.133 90 F CA 3.690 61.691 58.000 0.003 0.000 1.188 90 F CB 0.262 39.265 39.000 0.005 0.000 0.968 90 F HN 0.261 8.619 8.300 0.282 0.111 0.476 91 I N -1.051 119.600 120.570 0.135 0.000 2.163 91 I HA -0.713 3.356 4.170 -0.169 0.000 0.243 91 I C 1.900 177.981 176.117 -0.059 0.000 1.085 91 I CA 4.200 65.496 61.300 -0.007 0.000 1.347 91 I CB -0.468 37.603 38.000 0.119 0.000 1.044 91 I HN 0.331 8.754 8.210 0.355 0.000 0.408 92 K N 0.125 120.519 120.400 -0.010 0.000 1.978 92 K HA -0.413 3.903 4.320 -0.006 0.000 0.214 92 K C 2.178 178.750 176.600 -0.047 0.000 1.049 92 K CA 3.130 59.409 56.287 -0.014 0.000 0.939 92 K CB -0.616 31.889 32.500 0.008 0.000 0.721 92 K HN 0.300 8.458 8.250 0.033 0.111 0.441 93 Q N -1.348 118.413 119.800 -0.065 0.000 2.172 93 Q HA -0.237 4.066 4.340 -0.062 0.000 0.200 93 Q C 2.710 178.608 176.000 -0.169 0.000 0.964 93 Q CA 2.532 58.282 55.803 -0.088 0.000 0.855 93 Q CB -0.295 28.408 28.738 -0.059 0.000 0.918 93 Q HN 0.026 8.162 8.270 -0.041 0.109 0.444 94 R N -0.208 120.116 120.500 -0.294 0.000 2.080 94 R HA -0.289 3.779 4.340 -0.455 0.000 0.236 94 R C 2.559 178.762 176.300 -0.162 0.000 1.137 94 R CA 2.708 58.571 56.100 -0.396 0.000 0.943 94 R CB -0.783 29.131 30.300 -0.644 0.000 0.846 94 R HN 0.784 8.745 8.270 -0.328 0.112 0.431 95 T N 1.495 116.037 114.554 -0.019 0.000 2.720 95 T HA -0.351 4.182 4.350 0.305 0.000 0.268 95 T C 1.785 176.528 174.700 0.071 0.000 1.037 95 T CA 4.143 66.309 62.100 0.110 0.000 1.144 95 T CB -0.503 68.394 68.868 0.047 0.000 0.864 95 T HN -0.091 8.096 8.240 -0.088 0.000 0.444 96 A N 1.584 124.401 122.820 -0.005 0.000 1.883 96 A HA -0.325 3.998 4.320 0.006 0.000 0.217 96 A C 1.810 179.377 177.584 -0.029 0.000 1.186 96 A CA 3.305 55.334 52.037 -0.013 0.000 0.624 96 A CB -0.737 18.247 19.000 -0.028 0.000 0.822 96 A HN 0.477 8.497 8.150 -0.031 0.111 0.444 97 K N -1.075 119.266 120.400 -0.098 0.000 2.063 97 K HA -0.301 3.958 4.320 -0.101 0.000 0.208 97 K C 2.073 178.604 176.600 -0.115 0.000 1.048 97 K CA 2.510 58.706 56.287 -0.152 0.000 0.928 97 K CB -0.612 31.732 32.500 -0.259 0.000 0.713 97 K HN 0.125 8.184 8.250 -0.129 0.113 0.442 98 Y N -2.727 117.538 120.300 -0.057 0.000 2.133 98 Y HA -0.224 4.301 4.550 -0.040 0.000 0.287 98 Y C 2.031 177.910 175.900 -0.034 0.000 1.134 98 Y CA 2.527 60.599 58.100 -0.046 0.000 1.133 98 Y CB 0.357 38.785 38.460 -0.052 0.000 0.987 98 Y HN -0.493 7.675 8.280 -0.063 0.074 0.502 99 V N -3.403 116.597 119.914 0.142 0.000 2.594 99 V HA -0.388 3.769 4.120 0.062 0.000 0.253 99 V C 1.035 177.154 176.094 0.043 0.000 1.069 99 V CA 3.266 65.606 62.300 0.067 0.000 1.082 99 V CB -0.952 30.895 31.823 0.040 0.000 0.680 99 V HN 0.084 8.361 8.190 0.146 0.000 0.469 100 A N -1.748 121.090 122.820 0.030 0.000 2.239 100 A HA -0.099 4.227 4.320 0.010 0.000 0.209 100 A C 0.186 177.780 177.584 0.016 0.000 1.171 100 A CA 1.279 53.323 52.037 0.012 0.000 0.768 100 A CB 0.095 19.090 19.000 -0.008 0.000 0.790 100 A HN 0.034 8.193 8.150 0.029 0.008 0.478 101 N N -3.364 115.359 118.700 0.039 0.000 2.428 101 N HA 0.035 4.790 4.740 0.025 0.000 0.249 101 N C -0.341 175.200 175.510 0.053 0.000 1.092 101 N CA 0.320 53.396 53.050 0.044 0.000 0.833 101 N CB 2.521 41.042 38.487 0.056 0.000 1.575 101 N HN 0.020 8.222 8.380 0.063 0.216 0.476 102 Q N -1.817 118.025 119.800 0.071 0.000 3.557 102 Q HA 0.378 4.736 4.340 0.030 0.000 0.264 102 Q C -1.821 174.196 176.000 0.028 0.000 0.850 102 Q CA -2.279 53.552 55.803 0.046 0.000 0.833 102 Q CB 0.657 29.427 28.738 0.052 0.000 1.505 102 Q HN 0.343 8.559 8.270 0.098 0.113 0.402 103 P HA -0.052 4.377 4.420 0.016 0.000 0.220 103 P C 1.102 178.401 177.300 -0.002 0.000 1.152 103 P CA 0.533 63.640 63.100 0.012 0.000 0.812 103 P CB 0.796 32.503 31.700 0.012 0.000 0.792 104 G N 0.097 108.895 108.800 -0.004 0.000 5.260 104 G HA2 -0.398 3.557 3.960 -0.007 0.000 0.276 104 G HA3 -0.398 3.553 3.960 -0.015 0.000 0.276 104 G C 0.549 175.445 174.900 -0.007 0.000 1.357 104 G CA 1.571 46.666 45.100 -0.009 0.000 1.008 104 G HN 0.058 8.349 8.290 0.001 0.000 0.777 105 M N 0.780 120.376 119.600 -0.008 0.000 2.313 105 M HA 0.424 4.902 4.480 -0.004 0.000 0.400 105 M C -1.089 175.209 176.300 -0.004 0.000 0.989 105 M CA 0.043 55.340 55.300 -0.006 0.000 0.977 105 M CB 1.706 34.302 32.600 -0.007 0.000 1.808 105 M HN -0.008 8.221 8.290 -0.010 0.055 0.613 106 Q N 0.000 119.798 119.800 -0.004 0.000 0.000 106 Q HA 0.000 4.340 4.340 -0.001 0.000 0.000 106 Q CA 0.000 55.802 55.803 -0.001 0.000 0.000 106 Q CB 0.000 28.736 28.738 -0.004 0.000 0.000 106 Q HN 0.000 8.146 8.270 -0.004 0.121 0.000