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 2kj1_1_D DATA FIRST_RESID 43 DATA SEQUENCE GPNKETINRE VSILRHSYQK EIQAKETMKE VLSDNMEVLS DHIVIEGLSA DATA SEQUENCE EEIIKMGETV L 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 43 G C 0.000 174.902 174.900 0.003 0.000 0.946 43 G CA 0.000 45.102 45.100 0.003 0.000 0.502 44 P HA -0.061 4.361 4.420 0.003 0.000 0.250 44 P C -1.886 175.416 177.300 0.003 0.000 1.161 44 P CA 0.340 63.442 63.100 0.003 0.000 0.863 44 P CB -0.712 30.990 31.700 0.002 0.000 0.827 45 N N 4.641 123.342 118.700 0.003 0.000 2.397 45 N HA 0.147 4.888 4.740 0.002 0.000 0.291 45 N C 0.360 175.872 175.510 0.003 0.000 1.065 45 N CA -1.145 51.907 53.050 0.003 0.000 0.884 45 N CB 2.981 41.470 38.487 0.003 0.000 1.551 45 N HN -0.402 7.980 8.380 0.004 0.000 0.487 46 K N 5.171 125.572 120.400 0.002 0.000 2.304 46 K HA -0.478 3.843 4.320 0.002 0.000 0.204 46 K C 1.253 177.854 176.600 0.003 0.000 1.044 46 K CA 2.912 59.201 56.287 0.002 0.000 0.932 46 K CB -0.529 31.972 32.500 0.001 0.000 0.735 46 K HN 0.632 8.883 8.250 0.002 0.000 0.468 47 E N -0.642 119.560 120.200 0.003 0.000 2.107 47 E HA -0.312 4.040 4.350 0.004 0.000 0.191 47 E C 1.814 178.417 176.600 0.006 0.000 0.982 47 E CA 2.848 59.251 56.400 0.004 0.000 0.809 47 E CB -0.080 29.623 29.700 0.004 0.000 0.756 47 E HN 0.383 9.151 8.360 0.003 -0.406 0.459 48 T N 0.982 115.539 114.554 0.006 0.000 2.770 48 T HA -0.252 4.103 4.350 0.009 0.000 0.263 48 T C 2.085 176.790 174.700 0.009 0.000 1.039 48 T CA 3.934 66.038 62.100 0.007 0.000 1.142 48 T CB -0.402 68.470 68.868 0.006 0.000 0.868 48 T HN 0.409 8.540 8.240 0.005 0.112 0.435 49 I N -1.366 119.208 120.570 0.007 0.000 2.286 49 I HA -0.209 4.152 4.170 0.009 -0.185 0.248 49 I C 1.468 177.590 176.117 0.009 0.000 1.115 49 I CA 2.889 64.193 61.300 0.008 0.000 1.392 49 I CB -0.986 37.018 38.000 0.006 0.000 1.065 49 I HN -0.765 7.449 8.210 0.006 0.000 0.418 50 N N -0.163 118.542 118.700 0.008 0.000 2.289 50 N HA -0.323 4.422 4.740 0.007 0.000 0.184 50 N C 1.977 177.495 175.510 0.013 0.000 1.016 50 N CA 3.511 56.566 53.050 0.008 0.000 0.872 50 N CB -0.081 38.409 38.487 0.006 0.000 0.973 50 N HN -0.296 8.081 8.380 0.006 0.007 0.433 51 R N -1.246 119.263 120.500 0.014 0.000 2.066 51 R HA -0.331 4.022 4.340 0.021 0.000 0.232 51 R C 2.246 178.562 176.300 0.026 0.000 1.131 51 R CA 3.604 59.716 56.100 0.020 0.000 0.955 51 R CB -0.371 29.940 30.300 0.018 0.000 0.851 51 R HN -0.652 7.482 8.270 0.012 0.144 0.432 52 E N -0.201 120.012 120.200 0.022 0.000 2.077 52 E HA -0.268 4.099 4.350 0.027 0.000 0.193 52 E C 2.884 179.502 176.600 0.029 0.000 0.989 52 E CA 2.855 59.270 56.400 0.024 0.000 0.800 52 E CB -0.131 29.580 29.700 0.019 0.000 0.746 52 E HN -0.616 7.754 8.360 0.017 0.000 0.452 53 V N 0.400 120.328 119.914 0.023 0.000 2.307 53 V HA -0.506 3.628 4.120 0.024 0.000 0.245 53 V C 1.500 177.612 176.094 0.031 0.000 1.045 53 V CA 4.277 66.591 62.300 0.022 0.000 1.024 53 V CB -0.018 31.812 31.823 0.011 0.000 0.651 53 V HN 0.090 8.223 8.190 0.019 0.068 0.449 54 S N 0.557 116.275 115.700 0.030 0.000 2.359 54 S HA -0.398 4.088 4.470 0.028 0.000 0.224 54 S C 2.130 176.774 174.600 0.073 0.000 1.035 54 S CA 4.037 62.259 58.200 0.037 0.000 1.018 54 S CB -0.023 63.193 63.200 0.027 0.000 0.876 54 S HN 0.081 8.284 8.310 0.024 0.121 0.448 55 I N 0.939 121.557 120.570 0.081 0.000 2.454 55 I HA -0.416 3.870 4.170 0.192 0.000 0.254 55 I C 1.178 177.366 176.117 0.119 0.000 1.156 55 I CA 3.707 65.080 61.300 0.122 0.000 1.433 55 I CB -0.419 37.630 38.000 0.081 0.000 1.082 55 I HN -0.106 8.140 8.210 0.060 0.000 0.432 56 L N 1.561 122.837 121.223 0.087 0.000 1.970 56 L HA -0.337 4.056 4.340 0.089 0.000 0.212 56 L C 2.024 178.976 176.870 0.137 0.000 1.071 56 L CA 3.593 58.489 54.840 0.093 0.000 0.751 56 L CB -1.078 41.019 42.059 0.064 0.000 0.889 56 L HN -0.407 7.724 8.230 0.069 0.140 0.432 57 R N -3.010 117.555 120.500 0.108 0.000 2.105 57 R HA -0.428 3.972 4.340 0.100 0.000 0.239 57 R C 2.005 178.434 176.300 0.215 0.000 1.135 57 R CA 3.296 59.465 56.100 0.116 0.000 0.967 57 R CB -1.023 29.302 30.300 0.043 0.000 0.861 57 R HN -0.435 7.881 8.270 0.076 0.000 0.442 58 H N 1.609 120.719 119.070 0.066 0.000 2.267 58 H HA -0.234 4.355 4.556 0.055 0.000 0.297 58 H C 1.965 177.337 175.328 0.073 0.000 1.080 58 H CA 2.146 58.229 56.048 0.059 0.000 1.278 58 H CB -0.062 29.722 29.762 0.037 0.000 1.365 58 H HN -0.510 7.828 8.280 0.234 0.083 0.489 59 S N 0.830 116.549 115.700 0.033 0.000 2.370 59 S HA -0.431 3.913 4.470 -0.210 0.000 0.226 59 S C 1.861 176.479 174.600 0.029 0.000 1.033 59 S CA 4.078 62.238 58.200 -0.066 0.000 1.011 59 S CB -0.220 62.961 63.200 -0.031 0.000 0.852 59 S HN 0.358 8.617 8.310 0.098 0.109 0.457 60 Y N 3.068 123.372 120.300 0.007 0.000 2.014 60 Y HA -0.625 3.926 4.550 0.003 0.000 0.272 60 Y C 1.522 177.435 175.900 0.022 0.000 1.164 60 Y CA 4.214 62.323 58.100 0.014 0.000 1.114 60 Y CB -0.015 38.460 38.460 0.024 0.000 0.961 60 Y HN 0.192 8.624 8.280 0.255 0.002 0.489 61 Q N -2.588 117.381 119.800 0.281 0.000 2.047 61 Q HA -0.545 3.922 4.340 0.211 0.000 0.211 61 Q C 2.481 178.520 176.000 0.065 0.000 1.005 61 Q CA 3.524 59.438 55.803 0.186 0.000 0.866 61 Q CB -0.300 28.562 28.738 0.206 0.000 0.938 61 Q HN -0.183 8.290 8.270 0.339 0.000 0.414 62 K N -1.875 118.546 120.400 0.034 0.000 2.074 62 K HA -0.416 3.904 4.320 -0.001 0.000 0.209 62 K C 2.595 179.154 176.600 -0.068 0.000 1.048 62 K CA 3.110 59.380 56.287 -0.028 0.000 0.926 62 K CB -0.502 31.945 32.500 -0.088 0.000 0.713 62 K HN -0.629 7.658 8.250 0.061 0.000 0.444 63 E N -0.945 119.181 120.200 -0.124 0.000 2.005 63 E HA -0.347 3.919 4.350 -0.140 0.000 0.198 63 E C 2.207 178.706 176.600 -0.168 0.000 1.010 63 E CA 2.965 59.254 56.400 -0.186 0.000 0.825 63 E CB -0.287 29.212 29.700 -0.334 0.000 0.769 63 E HN -0.159 8.041 8.360 -0.121 0.087 0.456 64 I N 0.672 121.120 120.570 -0.204 0.000 2.113 64 I HA -0.630 3.470 4.170 -0.118 0.000 0.242 64 I C 1.805 177.894 176.117 -0.046 0.000 1.064 64 I CA 3.438 64.676 61.300 -0.104 0.000 1.320 64 I CB 0.012 37.999 38.000 -0.021 0.000 1.028 64 I HN -0.411 7.617 8.210 -0.302 0.000 0.406 65 Q N -1.989 117.797 119.800 -0.023 0.000 2.077 65 Q HA -0.500 3.841 4.340 0.001 0.000 0.206 65 Q C 2.557 178.544 176.000 -0.022 0.000 0.989 65 Q CA 3.326 59.124 55.803 -0.008 0.000 0.853 65 Q CB -0.469 28.272 28.738 0.005 0.000 0.907 65 Q HN -0.015 8.244 8.270 -0.017 0.000 0.418 66 A N -1.379 121.418 122.820 -0.038 0.000 1.927 66 A HA -0.299 4.003 4.320 -0.030 0.000 0.220 66 A C 1.634 179.197 177.584 -0.036 0.000 1.185 66 A CA 2.959 54.972 52.037 -0.040 0.000 0.639 66 A CB -0.766 18.201 19.000 -0.056 0.000 0.820 66 A HN 0.602 8.543 8.150 -0.049 0.180 0.451 67 K N -1.449 118.924 120.400 -0.044 0.000 2.152 67 K HA -0.335 3.965 4.320 -0.035 0.000 0.206 67 K C 1.795 178.383 176.600 -0.021 0.000 1.048 67 K CA 3.110 59.376 56.287 -0.034 0.000 0.933 67 K CB -0.274 32.204 32.500 -0.037 0.000 0.721 67 K HN -0.188 7.919 8.250 -0.057 0.109 0.447 68 E N -1.428 118.763 120.200 -0.016 0.000 2.028 68 E HA -0.261 4.085 4.350 -0.006 0.000 0.191 68 E C 2.234 178.829 176.600 -0.009 0.000 0.988 68 E CA 3.276 59.671 56.400 -0.008 0.000 0.799 68 E CB -0.175 29.524 29.700 -0.002 0.000 0.755 68 E HN 0.110 8.315 8.360 -0.019 0.144 0.447 69 T N 0.733 115.281 114.554 -0.010 0.000 2.881 69 T HA -0.288 4.059 4.350 -0.006 0.000 0.270 69 T C 2.039 176.732 174.700 -0.011 0.000 1.068 69 T CA 3.929 66.024 62.100 -0.009 0.000 1.131 69 T CB -0.482 68.379 68.868 -0.010 0.000 0.871 69 T HN -0.442 7.791 8.240 -0.012 0.000 0.479 70 M N 1.763 121.354 119.600 -0.015 0.000 2.064 70 M HA -0.434 4.037 4.480 -0.015 0.000 0.260 70 M C 1.424 177.717 176.300 -0.012 0.000 1.073 70 M CA 4.277 59.568 55.300 -0.015 0.000 1.124 70 M CB -0.067 32.521 32.600 -0.020 0.000 1.326 70 M HN 0.091 8.232 8.290 -0.017 0.138 0.410 71 K N -0.933 119.460 120.400 -0.012 0.000 2.173 71 K HA -0.456 3.858 4.320 -0.010 0.000 0.207 71 K C 2.073 178.668 176.600 -0.008 0.000 1.046 71 K CA 3.528 59.809 56.287 -0.009 0.000 0.929 71 K CB -0.419 32.077 32.500 -0.007 0.000 0.720 71 K HN -0.395 7.847 8.250 -0.013 0.000 0.453 72 E N -1.261 118.935 120.200 -0.007 0.000 2.031 72 E HA -0.291 4.057 4.350 -0.004 0.000 0.193 72 E C 2.153 178.750 176.600 -0.006 0.000 0.994 72 E CA 3.221 59.618 56.400 -0.005 0.000 0.800 72 E CB -0.123 29.575 29.700 -0.004 0.000 0.752 72 E HN -0.681 7.558 8.360 -0.007 0.117 0.447 73 V N -0.332 119.578 119.914 -0.007 0.000 2.370 73 V HA -0.471 3.740 4.120 -0.005 -0.095 0.252 73 V C 2.376 178.464 176.094 -0.010 0.000 1.068 73 V CA 3.608 65.903 62.300 -0.008 0.000 1.061 73 V CB -0.319 31.498 31.823 -0.009 0.000 0.656 73 V HN -0.691 7.422 8.190 -0.008 0.073 0.455 74 L N -2.032 119.184 121.223 -0.011 0.000 2.005 74 L HA -0.435 3.896 4.340 -0.016 0.000 0.207 74 L C 1.954 178.816 176.870 -0.015 0.000 1.072 74 L CA 3.291 58.122 54.840 -0.014 0.000 0.744 74 L CB -0.848 41.203 42.059 -0.013 0.000 0.895 74 L HN -0.601 7.521 8.230 -0.011 0.102 0.433 75 S N 0.774 116.467 115.700 -0.012 0.000 2.380 75 S HA -0.485 3.978 4.470 -0.012 0.000 0.229 75 S C 2.389 176.982 174.600 -0.012 0.000 1.043 75 S CA 3.623 61.817 58.200 -0.011 0.000 1.038 75 S CB -0.450 62.746 63.200 -0.006 0.000 0.872 75 S HN 0.098 8.402 8.310 -0.010 0.000 0.456 76 D N -1.398 118.996 120.400 -0.009 0.000 2.269 76 D HA -0.085 4.554 4.640 -0.002 0.000 0.208 76 D C 1.798 178.088 176.300 -0.016 0.000 0.963 76 D CA 2.476 56.473 54.000 -0.006 0.000 0.864 76 D CB -0.720 40.081 40.800 0.001 0.000 0.936 76 D HN 0.301 8.661 8.370 -0.007 0.006 0.505 77 N N 1.249 119.935 118.700 -0.023 0.000 2.132 77 N HA -0.078 4.639 4.740 -0.039 0.000 0.187 77 N C 1.905 177.380 175.510 -0.058 0.000 1.038 77 N CA 2.486 55.514 53.050 -0.037 0.000 0.846 77 N CB 0.346 38.816 38.487 -0.029 0.000 1.012 77 N HN -0.220 7.973 8.380 -0.018 0.177 0.429 78 M N -0.284 119.290 119.600 -0.044 0.000 2.106 78 M HA -0.436 4.012 4.480 -0.054 0.000 0.259 78 M C 1.965 178.228 176.300 -0.062 0.000 1.068 78 M CA 4.316 59.586 55.300 -0.049 0.000 1.100 78 M CB -0.685 31.896 32.600 -0.032 0.000 1.351 78 M HN 0.568 8.731 8.290 -0.033 0.108 0.404 79 E N 0.488 120.658 120.200 -0.050 0.000 2.028 79 E HA -0.191 4.136 4.350 -0.039 0.000 0.191 79 E C 2.816 179.359 176.600 -0.096 0.000 0.988 79 E CA 2.769 59.142 56.400 -0.045 0.000 0.799 79 E CB 0.055 29.746 29.700 -0.014 0.000 0.755 79 E HN -0.622 7.707 8.360 -0.037 0.008 0.447 80 V N 0.058 119.903 119.914 -0.115 0.000 2.380 80 V HA -0.484 3.541 4.120 -0.159 0.000 0.251 80 V C 1.898 177.608 176.094 -0.640 0.000 1.063 80 V CA 4.230 66.364 62.300 -0.277 0.000 1.055 80 V CB 0.014 31.762 31.823 -0.125 0.000 0.657 80 V HN -0.480 7.668 8.190 -0.070 0.000 0.455 81 L N -0.268 120.756 121.223 -0.332 0.000 2.022 81 L HA -0.292 3.842 4.340 -0.344 0.000 0.204 81 L C 0.715 177.461 176.870 -0.208 0.000 1.076 81 L CA 3.561 58.236 54.840 -0.274 0.000 0.749 81 L CB 0.161 42.138 42.059 -0.138 0.000 0.903 81 L HN 0.316 8.322 8.230 -0.205 0.102 0.439 82 S N -1.851 113.773 115.700 -0.126 0.000 2.584 82 S HA -0.333 4.106 4.470 -0.052 0.000 0.240 82 S C 0.959 175.531 174.600 -0.047 0.000 0.975 82 S CA 2.936 61.096 58.200 -0.067 0.000 0.949 82 S CB -0.432 62.744 63.200 -0.041 0.000 0.761 82 S HN 0.188 8.325 8.310 -0.114 0.105 0.536 83 D N 2.736 123.083 120.400 -0.088 0.000 2.278 83 D HA -0.121 4.559 4.640 0.067 0.000 0.228 83 D C 1.257 177.675 176.300 0.196 0.000 1.020 83 D CA 1.722 55.762 54.000 0.067 0.000 0.922 83 D CB 0.395 41.295 40.800 0.167 0.000 1.051 83 D HN -0.441 7.667 8.370 -0.211 0.136 0.452 84 H N -1.995 117.075 119.070 -0.001 0.000 2.518 84 H HA -0.141 4.415 4.556 -0.001 0.000 0.289 84 H C 1.435 176.763 175.328 -0.001 0.000 1.051 84 H CA -0.036 56.011 56.048 -0.001 0.000 1.280 84 H CB -0.167 29.595 29.762 -0.001 0.000 1.380 84 H HN -0.604 7.441 8.280 -0.392 0.000 0.566 85 I N 1.679 122.286 120.570 0.061 0.000 3.477 85 I HA -0.420 3.764 4.170 0.024 0.000 0.295 85 I C -0.144 175.997 176.117 0.040 0.000 1.225 85 I CA 0.887 62.204 61.300 0.028 0.000 1.431 85 I CB -0.552 37.447 38.000 -0.002 0.000 1.516 85 I HN -0.713 7.449 8.210 -0.008 0.044 0.603 86 V N 7.085 127.025 119.914 0.044 0.000 3.388 86 V HA -0.193 3.948 4.120 0.036 0.000 0.301 86 V C -0.232 175.874 176.094 0.021 0.000 1.160 86 V CA 1.475 63.794 62.300 0.032 0.000 1.277 86 V CB 0.225 32.064 31.823 0.027 0.000 1.018 86 V HN -0.393 7.827 8.190 0.050 0.000 0.504 87 I N -3.303 117.277 120.570 0.017 0.000 3.066 87 I HA 0.217 4.393 4.170 0.010 0.000 0.307 87 I C -0.795 175.327 176.117 0.009 0.000 1.366 87 I CA -1.167 60.141 61.300 0.012 0.000 0.972 87 I CB 2.110 40.117 38.000 0.012 0.000 1.307 87 I HN -0.290 7.930 8.210 0.017 0.000 0.470 88 E N 3.325 123.529 120.200 0.007 0.000 3.055 88 E HA -0.302 4.051 4.350 0.005 0.000 0.241 88 E C -0.835 175.768 176.600 0.005 0.000 2.002 88 E CA 0.324 56.727 56.400 0.006 0.000 0.930 88 E CB -0.306 29.397 29.700 0.005 0.000 0.925 88 E HN 0.714 9.078 8.360 0.007 0.000 0.337 89 G N 4.233 113.036 108.800 0.005 0.000 2.905 89 G HA2 -0.351 3.611 3.960 0.004 0.000 0.199 89 G HA3 -0.351 3.611 3.960 0.005 0.000 0.199 89 G C -1.346 173.557 174.900 0.005 0.000 1.370 89 G CA -0.408 44.695 45.100 0.004 0.000 0.966 89 G HN 0.112 8.404 8.290 0.004 0.000 0.522 90 L N 1.020 122.246 121.223 0.006 0.000 2.388 90 L HA 0.275 4.618 4.340 0.006 0.000 0.267 90 L C -1.373 175.502 176.870 0.007 0.000 0.995 90 L CA -0.578 54.266 54.840 0.007 0.000 0.864 90 L CB 1.541 43.605 42.059 0.008 0.000 1.216 90 L HN -0.282 7.903 8.230 0.007 0.049 0.430 91 S N 4.682 120.386 115.700 0.006 0.000 2.488 91 S HA -0.030 4.444 4.470 0.006 0.000 0.278 91 S C 1.207 175.811 174.600 0.006 0.000 1.259 91 S CA -0.887 57.316 58.200 0.005 0.000 1.061 91 S CB 1.368 64.570 63.200 0.004 0.000 0.910 91 S HN 0.118 8.431 8.310 0.005 0.000 0.491 92 A N 8.547 131.371 122.820 0.006 0.000 2.054 92 A HA -0.370 3.955 4.320 0.009 0.000 0.223 92 A C 1.536 179.122 177.584 0.004 0.000 1.169 92 A CA 3.057 55.097 52.037 0.006 0.000 0.655 92 A CB -0.467 18.535 19.000 0.004 0.000 0.812 92 A HN 0.828 8.982 8.150 0.007 0.000 0.462 93 E N -2.234 117.967 120.200 0.002 0.000 2.016 93 E HA -0.311 4.039 4.350 0.001 0.000 0.190 93 E C 1.596 178.197 176.600 0.002 0.000 0.985 93 E CA 3.191 59.592 56.400 0.001 0.000 0.802 93 E CB -0.263 29.437 29.700 0.001 0.000 0.762 93 E HN -0.428 7.884 8.360 0.003 0.050 0.448 94 E N 0.359 120.560 120.200 0.003 0.000 2.068 94 E HA -0.429 3.923 4.350 0.002 0.000 0.207 94 E C 2.300 178.902 176.600 0.003 0.000 1.032 94 E CA 2.808 59.210 56.400 0.003 0.000 0.839 94 E CB -0.319 29.383 29.700 0.003 0.000 0.758 94 E HN -0.667 7.695 8.360 0.003 0.000 0.457 95 I N -0.852 119.721 120.570 0.004 0.000 2.076 95 I HA -0.503 3.670 4.170 0.005 0.000 0.237 95 I C 1.320 177.439 176.117 0.005 0.000 1.059 95 I CA 3.833 65.136 61.300 0.005 0.000 1.317 95 I CB 0.118 38.122 38.000 0.008 0.000 1.037 95 I HN -0.663 7.550 8.210 0.005 0.000 0.398 96 I N -0.267 120.306 120.570 0.004 0.000 2.113 96 I HA -0.777 3.396 4.170 0.004 0.000 0.242 96 I C 2.160 178.278 176.117 0.002 0.000 1.057 96 I CA 4.094 65.396 61.300 0.003 0.000 1.314 96 I CB -0.365 37.636 38.000 0.001 0.000 1.022 96 I HN -0.474 7.739 8.210 0.005 0.000 0.408 97 K N -1.772 118.629 120.400 0.002 0.000 1.991 97 K HA -0.383 3.938 4.320 0.001 0.000 0.212 97 K C 3.306 179.907 176.600 0.002 0.000 1.049 97 K CA 2.906 59.194 56.287 0.001 0.000 0.932 97 K CB -0.194 32.307 32.500 0.001 0.000 0.717 97 K HN 0.152 8.290 8.250 0.002 0.113 0.441 98 M N -0.989 118.612 119.600 0.002 0.000 2.113 98 M HA -0.371 4.111 4.480 0.002 0.000 0.255 98 M C 2.487 178.789 176.300 0.002 0.000 1.073 98 M CA 4.095 59.396 55.300 0.002 0.000 1.091 98 M CB -0.260 32.342 32.600 0.003 0.000 1.309 98 M HN 0.389 8.680 8.290 0.002 0.000 0.407 99 G N -5.176 103.625 108.800 0.003 0.000 2.559 99 G HA2 -0.262 3.700 3.960 0.003 0.000 0.216 99 G HA3 -0.262 3.700 3.960 0.003 0.000 0.216 99 G C 0.311 175.212 174.900 0.002 0.000 1.126 99 G CA 1.068 46.170 45.100 0.003 0.000 0.778 99 G HN 0.067 8.365 8.290 0.003 -0.006 0.543 100 E N 0.573 120.774 120.200 0.001 0.000 2.072 100 E HA -0.202 4.149 4.350 0.001 0.000 0.190 100 E C 2.370 178.970 176.600 0.001 0.000 0.982 100 E CA 2.463 58.864 56.400 0.001 0.000 0.803 100 E CB -0.139 29.561 29.700 0.000 0.000 0.755 100 E HN 0.152 8.286 8.360 0.002 0.227 0.453 101 T N 0.252 114.807 114.554 0.001 0.000 2.685 101 T HA -0.347 4.003 4.350 0.000 0.000 0.268 101 T C 0.453 175.153 174.700 0.001 0.000 1.034 101 T CA 3.458 65.558 62.100 0.001 0.000 1.149 101 T CB 0.432 69.300 68.868 0.001 0.000 0.860 101 T HN -0.502 7.738 8.240 0.001 0.000 0.449 102 V N -2.570 117.344 119.914 0.001 0.000 3.077 102 V HA 0.129 4.250 4.120 0.001 0.000 0.299 102 V C -2.356 173.739 176.094 0.001 0.000 1.276 102 V CA -0.779 61.522 62.300 0.001 0.000 0.993 102 V CB 2.553 34.377 31.823 0.001 0.000 1.076 102 V HN -0.849 7.333 8.190 0.001 0.009 0.434 103 L N 0.000 121.224 121.223 0.001 0.000 2.949 103 L HA 0.000 4.341 4.340 0.002 0.000 0.249 103 L CA 0.000 54.841 54.840 0.001 0.000 0.813 103 L CB 0.000 42.060 42.059 0.001 0.000 0.961 103 L HN 0.000 8.230 8.230 0.001 0.000 0.502