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 1g33_1_A DATA FIRST_RESID 37 DATA SEQUENCE MKSADDVKKV FHILDKDKSG FIEEDELGSI LKGFSSDARD LSAKETKTLM DATA SEQUENCE AAGDKDGDGK IGVEEFSTLV AES 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 37 M HA 0.000 4.480 4.480 -0.000 0.000 0.000 37 M C 0.000 176.302 176.300 0.004 0.000 0.000 37 M CA 0.000 55.294 55.300 -0.010 0.000 0.000 37 M CB 0.000 32.594 32.600 -0.009 0.000 0.000 38 K N 2.524 122.931 120.400 0.012 0.000 2.185 38 K HA 0.493 4.891 4.320 0.131 0.000 0.271 38 K C 0.334 176.954 176.600 0.033 0.000 1.013 38 K CA -0.377 55.933 56.287 0.038 0.000 0.943 38 K CB 1.449 33.995 32.500 0.077 0.000 0.998 38 K HN 0.791 9.041 8.250 -0.000 0.000 0.468 39 S N 0.442 116.164 115.700 0.035 0.000 2.600 39 S HA 0.169 4.718 4.470 0.131 0.000 0.265 39 S C 1.279 175.896 174.600 0.028 0.000 1.325 39 S CA -0.186 58.029 58.200 0.025 0.000 1.002 39 S CB 1.341 64.554 63.200 0.021 0.000 0.921 39 S HN 0.661 8.971 8.310 -0.000 0.000 0.554 40 A N 1.036 123.864 122.820 0.015 0.000 1.933 40 A HA -0.106 4.292 4.320 0.131 0.000 0.218 40 A C 1.814 179.400 177.584 0.004 0.000 1.175 40 A CA 1.661 53.703 52.037 0.008 0.000 0.628 40 A CB -1.011 17.985 19.000 -0.007 0.000 0.814 40 A HN 0.908 9.058 8.150 -0.000 0.000 0.444 41 D N -0.075 120.328 120.400 0.005 0.000 2.178 41 D HA -0.117 4.602 4.640 0.131 0.000 0.202 41 D C 1.096 177.400 176.300 0.008 0.000 0.974 41 D CA 1.369 55.369 54.000 0.001 0.000 0.841 41 D CB -0.293 40.513 40.800 0.009 0.000 0.953 41 D HN 0.369 8.739 8.370 -0.000 0.000 0.478 42 D N 0.032 120.451 120.400 0.032 0.000 2.149 42 D HA -0.069 4.649 4.640 0.131 0.000 0.201 42 D C 2.304 178.649 176.300 0.076 0.000 0.972 42 D CA 0.232 54.263 54.000 0.051 0.000 0.835 42 D CB -0.042 40.803 40.800 0.074 0.000 0.966 42 D HN 0.006 8.376 8.370 -0.000 0.000 0.476 43 V N 1.280 121.256 119.914 0.104 0.000 2.343 43 V HA -0.194 4.005 4.120 0.131 0.000 0.247 43 V C 2.304 178.485 176.094 0.145 0.000 1.051 43 V CA 1.359 63.778 62.300 0.199 0.000 1.036 43 V CB -0.283 31.644 31.823 0.175 0.000 0.654 43 V HN 0.178 8.368 8.190 -0.000 0.000 0.451 44 K N 0.077 120.467 120.400 -0.018 0.000 2.148 44 K HA -0.143 4.256 4.320 0.131 0.000 0.204 44 K C 2.153 178.541 176.600 -0.354 0.000 1.050 44 K CA 1.023 57.175 56.287 -0.224 0.000 0.942 44 K CB -0.226 32.114 32.500 -0.267 0.000 0.724 44 K HN 0.439 8.689 8.250 -0.000 0.000 0.446 45 K N 0.669 120.978 120.400 -0.152 0.000 2.057 45 K HA -0.084 4.315 4.320 0.131 0.000 0.207 45 K C 2.126 178.662 176.600 -0.107 0.000 1.049 45 K CA 1.029 57.262 56.287 -0.090 0.000 0.931 45 K CB -0.045 32.444 32.500 -0.018 0.000 0.714 45 K HN -0.110 8.140 8.250 -0.000 0.000 0.440 46 V N 0.893 120.738 119.914 -0.115 0.000 2.427 46 V HA -0.224 3.975 4.120 0.131 0.000 0.248 46 V C 1.910 177.810 176.094 -0.324 0.000 1.051 46 V CA 1.520 63.684 62.300 -0.227 0.000 1.048 46 V CB -0.490 31.122 31.823 -0.351 0.000 0.666 46 V HN 0.234 8.424 8.190 -0.000 0.000 0.456 47 F N 0.937 120.567 119.950 -0.534 0.000 2.126 47 F HA -0.240 4.370 4.527 0.139 0.000 0.299 47 F C 2.396 177.970 175.800 -0.376 0.000 1.096 47 F CA 2.235 59.788 58.000 -0.744 0.000 1.255 47 F CB -0.404 38.203 39.000 -0.654 0.000 0.997 47 F HN 0.279 8.579 8.300 -0.000 0.000 0.479 48 H N -0.681 118.360 119.070 -0.049 0.000 2.423 48 H HA -0.098 4.535 4.556 0.128 0.000 0.297 48 H C 2.301 177.524 175.328 -0.175 0.000 1.075 48 H CA 1.355 57.352 56.048 -0.084 0.000 1.342 48 H CB -0.075 29.678 29.762 -0.015 0.000 1.395 48 H HN 0.293 8.573 8.280 -0.000 0.000 0.530 49 I N 0.555 121.087 120.570 -0.064 0.000 2.315 49 I HA -0.248 4.001 4.170 0.131 0.000 0.248 49 I C 1.872 177.884 176.117 -0.174 0.000 1.117 49 I CA 1.014 62.251 61.300 -0.104 0.000 1.404 49 I CB -0.039 37.893 38.000 -0.114 0.000 1.071 49 I HN 0.240 8.450 8.210 -0.000 0.000 0.419 50 L N -0.159 120.887 121.223 -0.294 0.000 2.156 50 L HA -0.119 4.299 4.340 0.131 0.000 0.208 50 L C 0.906 177.578 176.870 -0.330 0.000 1.095 50 L CA 0.565 55.213 54.840 -0.321 0.000 0.770 50 L CB -0.441 41.357 42.059 -0.435 0.000 0.914 50 L HN 0.170 8.400 8.230 -0.000 0.000 0.439 51 D N 0.753 120.906 120.400 -0.412 0.000 2.600 51 D HA -0.017 4.702 4.640 0.131 0.000 0.226 51 D C 1.173 177.374 176.300 -0.164 0.000 1.119 51 D CA 0.086 53.887 54.000 -0.332 0.000 1.051 51 D CB 0.409 40.976 40.800 -0.388 0.000 1.106 51 D HN -0.047 8.323 8.370 -0.000 0.000 0.491 52 K N 1.147 121.469 120.400 -0.130 0.000 2.147 52 K HA -0.128 4.270 4.320 0.131 0.000 0.205 52 K C 0.987 177.551 176.600 -0.060 0.000 1.049 52 K CA 0.896 57.133 56.287 -0.084 0.000 0.936 52 K CB -0.071 32.387 32.500 -0.069 0.000 0.722 52 K HN 0.484 8.734 8.250 -0.000 0.000 0.446 53 D N 0.350 120.719 120.400 -0.051 0.000 2.340 53 D HA -0.006 4.713 4.640 0.131 0.000 0.217 53 D C -0.291 175.997 176.300 -0.019 0.000 1.081 53 D CA -0.152 53.831 54.000 -0.028 0.000 0.842 53 D CB -0.048 40.744 40.800 -0.013 0.000 0.934 53 D HN 0.018 8.388 8.370 -0.000 0.000 0.511 54 K N 0.014 120.393 120.400 -0.033 0.000 3.035 54 K HA -0.199 4.200 4.320 0.131 0.000 0.262 54 K C 0.897 177.507 176.600 0.016 0.000 1.024 54 K CA 0.820 57.092 56.287 -0.024 0.000 0.748 54 K CB -2.237 30.239 32.500 -0.040 0.000 1.247 54 K HN 0.414 8.664 8.250 -0.000 0.000 0.482 55 S N -1.112 114.615 115.700 0.046 0.000 2.527 55 S HA 0.126 4.675 4.470 0.131 0.000 0.222 55 S C 1.548 176.247 174.600 0.164 0.000 0.985 55 S CA 0.755 59.026 58.200 0.119 0.000 0.921 55 S CB 0.533 63.828 63.200 0.158 0.000 0.772 55 S HN 0.895 9.205 8.310 -0.000 0.000 0.529 56 G N -0.091 108.752 108.800 0.071 0.000 2.175 56 G HA2 -0.193 3.845 3.960 0.131 0.000 0.244 56 G HA3 -0.193 3.845 3.960 0.131 0.000 0.244 56 G C -0.115 174.566 174.900 -0.365 0.000 0.982 56 G CA 0.216 45.262 45.100 -0.090 0.000 0.641 56 G HN 0.531 8.821 8.290 -0.000 0.000 0.527 57 F N -0.218 119.855 119.950 0.205 0.000 2.626 57 F HA 0.688 5.224 4.527 0.016 0.000 0.311 57 F C -0.044 175.738 175.800 -0.031 0.000 1.088 57 F CA -1.430 56.691 58.000 0.201 0.000 0.949 57 F CB 1.323 40.396 39.000 0.122 0.000 1.322 57 F HN -0.137 8.163 8.300 -0.000 0.000 0.461 58 I N 2.092 122.729 120.570 0.111 0.000 2.297 58 I HA 0.311 4.560 4.170 0.131 0.000 0.291 58 I C -0.092 176.064 176.117 0.064 0.000 1.033 58 I CA -0.575 60.684 61.300 -0.067 0.000 1.253 58 I CB 0.418 38.322 38.000 -0.159 0.000 1.396 58 I HN 0.603 8.813 8.210 -0.000 0.000 0.476 59 E N 3.606 123.828 120.200 0.037 0.000 2.322 59 E HA 0.160 4.588 4.350 0.131 0.000 0.257 59 E C 1.082 177.693 176.600 0.019 0.000 1.155 59 E CA -0.448 55.974 56.400 0.036 0.000 0.936 59 E CB 1.047 30.761 29.700 0.023 0.000 1.130 59 E HN 0.518 8.878 8.360 -0.000 0.000 0.465 60 E N 0.871 121.082 120.200 0.018 0.000 2.130 60 E HA -0.269 4.159 4.350 0.131 0.000 0.196 60 E C 0.965 177.570 176.600 0.008 0.000 0.998 60 E CA 1.625 58.035 56.400 0.017 0.000 0.806 60 E CB 0.038 29.746 29.700 0.014 0.000 0.738 60 E HN 0.590 8.950 8.360 -0.000 0.000 0.459 61 D N -0.248 120.152 120.400 0.001 0.000 2.378 61 D HA -0.154 4.564 4.640 0.131 0.000 0.222 61 D C 1.018 177.309 176.300 -0.015 0.000 0.980 61 D CA 0.813 54.810 54.000 -0.005 0.000 0.907 61 D CB -0.166 40.630 40.800 -0.007 0.000 0.899 61 D HN 0.362 8.732 8.370 -0.000 0.000 0.527 62 E N -0.943 119.244 120.200 -0.023 0.000 2.447 62 E HA 0.112 4.541 4.350 0.131 0.000 0.204 62 E C 1.592 178.169 176.600 -0.038 0.000 0.977 62 E CA -0.294 56.078 56.400 -0.048 0.000 0.950 62 E CB 0.254 29.901 29.700 -0.088 0.000 0.975 62 E HN 0.063 8.423 8.360 -0.000 0.000 0.496 63 L N 0.659 121.878 121.223 -0.007 0.000 2.217 63 L HA 0.073 4.492 4.340 0.131 0.000 0.211 63 L C 2.031 178.925 176.870 0.040 0.000 1.107 63 L CA 1.524 56.380 54.840 0.026 0.000 0.783 63 L CB -0.443 41.647 42.059 0.051 0.000 0.919 63 L HN 0.117 8.347 8.230 -0.000 0.000 0.442 64 G N -1.777 107.039 108.800 0.026 0.000 2.498 64 G HA2 -0.200 3.839 3.960 0.131 0.000 0.219 64 G HA3 -0.200 3.839 3.960 0.131 0.000 0.219 64 G C 1.402 176.323 174.900 0.035 0.000 1.119 64 G CA 0.840 45.959 45.100 0.031 0.000 0.766 64 G HN 0.455 8.745 8.290 -0.000 0.000 0.552 65 S N -0.242 115.473 115.700 0.024 0.000 2.605 65 S HA 0.177 4.726 4.470 0.131 0.000 0.217 65 S C 1.832 176.462 174.600 0.050 0.000 0.958 65 S CA -0.455 57.759 58.200 0.023 0.000 0.919 65 S CB 0.120 63.314 63.200 -0.009 0.000 0.780 65 S HN 0.468 8.778 8.310 -0.000 0.000 0.507 66 I N 1.526 122.149 120.570 0.090 0.000 2.194 66 I HA -0.241 4.008 4.170 0.131 0.000 0.246 66 I C 1.605 177.878 176.117 0.260 0.000 1.093 66 I CA 1.530 62.935 61.300 0.176 0.000 1.355 66 I CB 0.014 38.161 38.000 0.243 0.000 1.046 66 I HN 0.306 8.516 8.210 -0.000 0.000 0.413 67 L N 0.284 121.633 121.223 0.210 0.000 2.141 67 L HA -0.181 4.238 4.340 0.131 0.000 0.209 67 L C 2.432 179.437 176.870 0.224 0.000 1.094 67 L CA 1.148 56.135 54.840 0.245 0.000 0.763 67 L CB -0.709 41.428 42.059 0.129 0.000 0.908 67 L HN 0.146 8.376 8.230 -0.000 0.000 0.437 68 K N 0.408 120.885 120.400 0.127 0.000 2.283 68 K HA -0.070 4.329 4.320 0.131 0.000 0.202 68 K C 2.140 178.767 176.600 0.045 0.000 1.048 68 K CA 1.023 57.356 56.287 0.077 0.000 0.948 68 K CB -0.319 32.204 32.500 0.038 0.000 0.742 68 K HN 0.400 8.650 8.250 -0.000 0.000 0.458 69 G N 0.392 109.196 108.800 0.006 0.000 2.422 69 G HA2 -0.197 3.842 3.960 0.131 0.000 0.218 69 G HA3 -0.197 3.842 3.960 0.131 0.000 0.218 69 G C 1.138 175.904 174.900 -0.224 0.000 1.140 69 G CA 0.489 45.495 45.100 -0.157 0.000 0.775 69 G HN 0.151 8.441 8.290 -0.000 0.000 0.545 70 F N 0.195 120.184 119.950 0.065 0.000 2.317 70 F HA 0.348 4.951 4.527 0.127 0.000 0.293 70 F C 1.380 177.202 175.800 0.036 0.000 1.085 70 F CA 0.665 58.699 58.000 0.056 0.000 1.390 70 F CB 0.369 39.402 39.000 0.054 0.000 1.077 70 F HN 0.045 8.345 8.300 -0.000 0.000 0.517 71 S N -1.074 114.751 115.700 0.207 0.000 2.736 71 S HA 0.278 4.826 4.470 0.131 0.000 0.285 71 S C 0.560 175.208 174.600 0.079 0.000 1.163 71 S CA -0.583 57.689 58.200 0.120 0.000 1.025 71 S CB 1.301 64.567 63.200 0.110 0.000 1.030 71 S HN 0.001 8.311 8.310 -0.000 0.000 0.486 72 S N 2.633 118.364 115.700 0.052 0.000 2.469 72 S HA -0.109 4.440 4.470 0.131 0.000 0.238 72 S C 1.141 175.761 174.600 0.034 0.000 0.998 72 S CA 1.628 59.849 58.200 0.035 0.000 0.957 72 S CB -0.304 62.909 63.200 0.022 0.000 0.764 72 S HN 0.919 9.229 8.310 -0.000 0.000 0.514 73 D N 0.974 121.396 120.400 0.037 0.000 2.328 73 D HA 0.313 5.031 4.640 0.131 0.000 0.221 73 D C 0.441 176.761 176.300 0.034 0.000 1.072 73 D CA -0.019 53.999 54.000 0.030 0.000 0.850 73 D CB -0.200 40.616 40.800 0.026 0.000 0.922 73 D HN 0.269 8.639 8.370 -0.000 0.000 0.516 74 A N 0.897 123.744 122.820 0.046 0.000 2.304 74 A HA 0.508 4.907 4.320 0.131 0.000 0.271 74 A C 0.749 178.358 177.584 0.040 0.000 1.091 74 A CA -0.823 51.243 52.037 0.048 0.000 0.812 74 A CB 0.447 19.491 19.000 0.074 0.000 1.056 74 A HN 0.354 8.504 8.150 -0.000 0.000 0.489 75 R N 0.829 121.351 120.500 0.036 0.000 2.637 75 R HA 0.365 4.783 4.340 0.131 0.000 0.269 75 R C -1.301 175.020 176.300 0.034 0.000 1.089 75 R CA -0.627 55.491 56.100 0.029 0.000 1.177 75 R CB 0.328 30.642 30.300 0.023 0.000 1.091 75 R HN 0.537 8.807 8.270 -0.000 0.000 0.540 76 D N 1.014 121.430 120.400 0.027 0.000 2.304 76 D HA 0.211 4.929 4.640 0.131 0.000 0.247 76 D C 0.145 176.462 176.300 0.028 0.000 1.089 76 D CA -0.320 53.697 54.000 0.028 0.000 0.910 76 D CB 0.972 41.784 40.800 0.020 0.000 1.199 76 D HN 0.332 8.702 8.370 -0.000 0.000 0.426 77 L N 1.089 122.331 121.223 0.032 0.000 2.436 77 L HA 0.160 4.579 4.340 0.131 0.000 0.265 77 L C 1.286 178.170 176.870 0.022 0.000 1.168 77 L CA -0.468 54.389 54.840 0.030 0.000 0.815 77 L CB 0.736 42.817 42.059 0.036 0.000 1.109 77 L HN 0.419 8.649 8.230 -0.000 0.000 0.462 78 S N 1.099 116.810 115.700 0.019 0.000 2.634 78 S HA 0.283 4.832 4.470 0.131 0.000 0.261 78 S C 1.048 175.658 174.600 0.016 0.000 1.271 78 S CA -0.153 58.056 58.200 0.015 0.000 0.985 78 S CB 1.363 64.570 63.200 0.013 0.000 0.968 78 S HN 0.690 9.000 8.310 -0.000 0.000 0.568 79 A N 0.910 123.738 122.820 0.013 0.000 1.902 79 A HA -0.098 4.301 4.320 0.131 0.000 0.217 79 A C 2.192 179.785 177.584 0.014 0.000 1.181 79 A CA 1.844 53.889 52.037 0.013 0.000 0.623 79 A CB -0.972 18.034 19.000 0.010 0.000 0.818 79 A HN 0.927 9.077 8.150 -0.000 0.000 0.443 80 K N -0.277 120.130 120.400 0.013 0.000 2.057 80 K HA -0.164 4.235 4.320 0.131 0.000 0.207 80 K C 1.931 178.540 176.600 0.016 0.000 1.049 80 K CA 1.627 57.921 56.287 0.013 0.000 0.931 80 K CB -0.156 32.350 32.500 0.010 0.000 0.714 80 K HN 0.631 8.881 8.250 -0.000 0.000 0.440 81 E N -0.602 119.609 120.200 0.017 0.000 2.110 81 E HA -0.140 4.288 4.350 0.131 0.000 0.193 81 E C 1.851 178.466 176.600 0.026 0.000 0.988 81 E CA 1.580 57.992 56.400 0.021 0.000 0.804 81 E CB 0.032 29.745 29.700 0.021 0.000 0.745 81 E HN 0.325 8.685 8.360 -0.000 0.000 0.458 82 T N 1.170 115.741 114.554 0.027 0.000 2.777 82 T HA -0.122 4.307 4.350 0.131 0.000 0.266 82 T C 1.687 176.406 174.700 0.032 0.000 1.040 82 T CA 1.093 63.213 62.100 0.033 0.000 1.141 82 T CB -0.062 68.823 68.868 0.028 0.000 0.868 82 T HN 0.095 8.335 8.240 -0.000 0.000 0.444 83 K N 0.602 121.016 120.400 0.024 0.000 2.097 83 K HA -0.051 4.348 4.320 0.131 0.000 0.205 83 K C 2.573 179.188 176.600 0.024 0.000 1.050 83 K CA 1.382 57.683 56.287 0.023 0.000 0.938 83 K CB -0.302 32.208 32.500 0.017 0.000 0.718 83 K HN 0.232 8.482 8.250 -0.000 0.000 0.442 84 T N 1.906 116.474 114.554 0.023 0.000 2.746 84 T HA -0.127 4.302 4.350 0.131 0.000 0.267 84 T C 1.725 176.442 174.700 0.028 0.000 1.039 84 T CA 0.984 63.097 62.100 0.022 0.000 1.142 84 T CB -0.178 68.701 68.868 0.018 0.000 0.866 84 T HN 0.074 8.314 8.240 -0.000 0.000 0.444 85 L N 0.780 122.024 121.223 0.035 0.000 2.056 85 L HA 0.072 4.491 4.340 0.131 0.000 0.207 85 L C 2.338 179.242 176.870 0.056 0.000 1.078 85 L CA 1.680 56.548 54.840 0.045 0.000 0.749 85 L CB -0.694 41.398 42.059 0.055 0.000 0.901 85 L HN 0.172 8.402 8.230 -0.000 0.000 0.433 86 M N -0.193 119.439 119.600 0.054 0.000 2.080 86 M HA -0.122 4.437 4.480 0.131 0.000 0.260 86 M C 2.198 178.528 176.300 0.051 0.000 1.068 86 M CA 2.191 57.527 55.300 0.060 0.000 1.109 86 M CB -0.795 31.834 32.600 0.048 0.000 1.342 86 M HN 0.270 8.560 8.290 -0.000 0.000 0.405 87 A N -0.308 122.534 122.820 0.038 0.000 1.902 87 A HA 0.061 4.459 4.320 0.131 0.000 0.217 87 A C 2.375 179.979 177.584 0.033 0.000 1.181 87 A CA 2.112 54.168 52.037 0.031 0.000 0.623 87 A CB -1.440 17.574 19.000 0.023 0.000 0.818 87 A HN 0.675 8.825 8.150 -0.000 0.000 0.443 88 A N -0.779 122.061 122.820 0.033 0.000 1.930 88 A HA 0.189 4.588 4.320 0.131 0.000 0.217 88 A C 2.310 179.917 177.584 0.038 0.000 1.175 88 A CA 1.770 53.825 52.037 0.030 0.000 0.627 88 A CB -1.084 17.931 19.000 0.025 0.000 0.815 88 A HN 0.715 8.865 8.150 -0.000 0.000 0.443 89 G N -0.939 107.894 108.800 0.054 0.000 2.551 89 G HA2 0.004 4.043 3.960 0.131 0.000 0.216 89 G HA3 0.004 4.043 3.960 0.131 0.000 0.216 89 G C 0.422 175.374 174.900 0.086 0.000 1.137 89 G CA 0.779 45.922 45.100 0.073 0.000 0.798 89 G HN 0.449 8.739 8.290 -0.000 0.000 0.536 90 D N 0.435 120.881 120.400 0.077 0.000 2.551 90 D HA 0.198 4.916 4.640 0.131 0.000 0.223 90 D C 1.543 177.878 176.300 0.058 0.000 1.144 90 D CA -0.121 53.925 54.000 0.078 0.000 1.025 90 D CB 0.241 41.079 40.800 0.063 0.000 1.085 90 D HN 0.147 8.517 8.370 -0.000 0.000 0.506 91 K N 0.750 121.187 120.400 0.062 0.000 2.097 91 K HA -0.130 4.269 4.320 0.131 0.000 0.206 91 K C 1.216 177.840 176.600 0.040 0.000 1.049 91 K CA 1.409 57.724 56.287 0.046 0.000 0.933 91 K CB 0.155 32.681 32.500 0.045 0.000 0.717 91 K HN 0.373 8.623 8.250 -0.000 0.000 0.442 92 D N -0.761 119.667 120.400 0.047 0.000 2.340 92 D HA 0.019 4.737 4.640 0.131 0.000 0.220 92 D C 1.003 177.317 176.300 0.023 0.000 1.039 92 D CA 0.653 54.675 54.000 0.036 0.000 0.866 92 D CB 0.075 40.901 40.800 0.043 0.000 0.913 92 D HN 0.233 8.603 8.370 -0.000 0.000 0.523 93 G N 1.886 110.700 108.800 0.023 0.000 2.153 93 G HA2 -0.330 3.709 3.960 0.131 0.000 0.252 93 G HA3 -0.330 3.709 3.960 0.131 0.000 0.252 93 G C 0.554 175.451 174.900 -0.004 0.000 0.994 93 G CA 0.598 45.705 45.100 0.011 0.000 0.698 93 G HN 0.567 8.857 8.290 -0.000 0.000 0.521 94 D N -0.311 120.080 120.400 -0.014 0.000 2.340 94 D HA 0.342 5.061 4.640 0.131 0.000 0.220 94 D C 1.784 178.046 176.300 -0.063 0.000 1.039 94 D CA 0.600 54.569 54.000 -0.053 0.000 0.866 94 D CB -0.607 40.135 40.800 -0.098 0.000 0.913 94 D HN 1.570 9.940 8.370 -0.000 0.000 0.523 95 G N 0.561 109.345 108.800 -0.027 0.000 2.157 95 G HA2 -0.265 3.773 3.960 0.131 0.000 0.248 95 G HA3 -0.265 3.773 3.960 0.131 0.000 0.248 95 G C 0.104 174.999 174.900 -0.008 0.000 0.979 95 G CA 0.419 45.508 45.100 -0.019 0.000 0.650 95 G HN 0.749 9.039 8.290 -0.000 0.000 0.529 96 K N -1.059 119.343 120.400 0.003 0.000 2.522 96 K HA 0.794 5.192 4.320 0.131 0.000 0.275 96 K C -1.236 175.466 176.600 0.169 0.000 1.006 96 K CA -1.333 54.992 56.287 0.063 0.000 0.890 96 K CB 1.761 34.263 32.500 0.003 0.000 1.475 96 K HN 0.120 8.370 8.250 -0.000 0.000 0.441 97 I N 1.539 122.269 120.570 0.267 0.000 2.355 97 I HA 0.311 4.560 4.170 0.131 0.000 0.288 97 I C 0.343 176.767 176.117 0.511 0.000 0.999 97 I CA -0.311 61.190 61.300 0.335 0.000 1.163 97 I CB 1.789 39.971 38.000 0.303 0.000 1.316 97 I HN 0.868 9.078 8.210 -0.000 0.000 0.454 98 G N 3.723 112.813 108.800 0.482 0.000 2.532 98 G HA2 0.301 4.340 3.960 0.131 0.000 0.291 98 G HA3 0.301 4.340 3.960 0.131 0.000 0.291 98 G C 0.822 175.792 174.900 0.116 0.000 1.349 98 G CA -0.415 44.883 45.100 0.330 0.000 1.038 98 G HN 0.405 8.695 8.290 -0.000 0.000 0.518 99 V N -0.345 119.358 119.914 -0.351 0.000 2.343 99 V HA -0.096 4.103 4.120 0.131 0.000 0.247 99 V C 2.579 178.613 176.094 -0.101 0.000 1.051 99 V CA 2.507 64.483 62.300 -0.540 0.000 1.036 99 V CB -0.374 31.012 31.823 -0.729 0.000 0.654 99 V HN 0.665 8.855 8.190 -0.000 0.000 0.451 100 E N -0.120 120.054 120.200 -0.044 0.000 2.072 100 E HA -0.213 4.216 4.350 0.131 0.000 0.191 100 E C 2.150 178.791 176.600 0.068 0.000 0.985 100 E CA 1.547 57.954 56.400 0.012 0.000 0.801 100 E CB -0.201 29.506 29.700 0.012 0.000 0.750 100 E HN 0.755 9.115 8.360 -0.000 0.000 0.452 101 E N -0.032 120.240 120.200 0.120 0.000 2.106 101 E HA -0.139 4.290 4.350 0.131 0.000 0.192 101 E C 1.841 178.550 176.600 0.182 0.000 0.984 101 E CA 0.573 57.057 56.400 0.141 0.000 0.806 101 E CB -0.202 29.604 29.700 0.177 0.000 0.750 101 E HN 0.132 8.492 8.360 -0.000 0.000 0.458 102 F N 1.469 121.493 119.950 0.123 0.000 2.134 102 F HA -0.183 4.413 4.527 0.114 0.000 0.299 102 F C 2.278 178.147 175.800 0.115 0.000 1.097 102 F CA 1.321 59.423 58.000 0.170 0.000 1.264 102 F CB -0.186 39.008 39.000 0.323 0.000 1.001 102 F HN -0.150 8.150 8.300 -0.000 0.000 0.479 103 S N -0.429 115.312 115.700 0.069 0.000 2.383 103 S HA -0.200 4.348 4.470 0.131 0.000 0.229 103 S C 1.962 176.510 174.600 -0.087 0.000 1.030 103 S CA 1.787 59.963 58.200 -0.040 0.000 1.002 103 S CB -0.715 62.493 63.200 0.014 0.000 0.829 103 S HN 0.485 8.795 8.310 -0.000 0.000 0.467 104 T N 2.737 117.265 114.554 -0.043 0.000 2.746 104 T HA 0.044 4.473 4.350 0.131 0.000 0.267 104 T C 1.733 176.387 174.700 -0.077 0.000 1.039 104 T CA 0.812 62.887 62.100 -0.042 0.000 1.142 104 T CB -0.392 68.473 68.868 -0.005 0.000 0.866 104 T HN 0.237 8.477 8.240 -0.000 0.000 0.444 105 L N 1.296 122.456 121.223 -0.105 0.000 2.042 105 L HA -0.085 4.333 4.340 0.131 0.000 0.210 105 L C 2.378 179.139 176.870 -0.181 0.000 1.076 105 L CA 1.298 56.063 54.840 -0.126 0.000 0.749 105 L CB -0.432 41.545 42.059 -0.137 0.000 0.893 105 L HN 0.288 8.518 8.230 -0.000 0.000 0.432 106 V N -3.614 116.139 119.914 -0.268 0.000 3.596 106 V HA 0.388 4.587 4.120 0.131 0.000 0.289 106 V C 0.981 176.985 176.094 -0.150 0.000 1.336 106 V CA -0.184 61.973 62.300 -0.239 0.000 1.137 106 V CB -0.871 30.790 31.823 -0.270 0.000 0.966 106 V HN 0.188 8.378 8.190 -0.000 0.000 0.428 107 A N 0.980 123.732 122.820 -0.113 0.000 2.462 107 A HA 0.288 4.687 4.320 0.131 0.000 0.243 107 A C 0.439 177.980 177.584 -0.072 0.000 1.076 107 A CA -0.060 51.933 52.037 -0.072 0.000 0.773 107 A CB 0.038 19.006 19.000 -0.054 0.000 1.010 107 A HN 0.705 8.855 8.150 -0.000 0.000 0.493 108 E N 1.758 121.924 120.200 -0.057 0.000 2.366 108 E HA 0.271 4.700 4.350 0.131 0.000 0.266 108 E C 0.438 177.010 176.600 -0.046 0.000 1.015 108 E CA 0.166 56.533 56.400 -0.055 0.000 0.906 108 E CB 0.414 30.088 29.700 -0.043 0.000 0.979 108 E HN 0.749 9.109 8.360 -0.000 0.000 0.443 109 S N 0.000 115.671 115.700 -0.048 0.000 2.498 109 S HA 0.000 4.549 4.470 0.131 0.000 0.327 109 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 109 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 109 S HN 0.000 8.310 8.310 -0.000 0.000 0.517