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_B 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 3.961 3.960 0.001 0.000 0.244 43 G C 0.000 174.901 174.900 0.002 0.000 0.946 43 G CA 0.000 45.101 45.100 0.001 0.000 0.502 44 P HA 0.111 4.532 4.420 0.002 0.000 0.280 44 P C -1.649 175.652 177.300 0.002 0.000 1.278 44 P CA -0.669 62.432 63.100 0.002 0.000 0.787 44 P CB 0.628 32.329 31.700 0.002 0.000 1.163 45 N N -0.012 118.690 118.700 0.003 0.000 2.406 45 N HA 0.054 4.795 4.740 0.002 0.000 0.283 45 N C 0.510 176.022 175.510 0.003 0.000 1.074 45 N CA -0.053 52.998 53.050 0.003 0.000 0.916 45 N CB 3.068 41.557 38.487 0.003 0.000 1.639 45 N HN -0.049 8.333 8.380 0.003 0.000 0.485 46 K N 5.685 126.086 120.400 0.002 0.000 2.218 46 K HA -0.380 3.941 4.320 0.002 0.000 0.205 46 K C 1.126 177.728 176.600 0.003 0.000 1.046 46 K CA 2.884 59.172 56.287 0.002 0.000 0.933 46 K CB -0.033 32.468 32.500 0.002 0.000 0.728 46 K HN 0.729 8.980 8.250 0.002 0.000 0.454 47 E N -3.513 116.689 120.200 0.004 0.000 2.418 47 E HA -0.178 4.175 4.350 0.005 0.000 0.197 47 E C 2.244 178.848 176.600 0.006 0.000 1.026 47 E CA 2.378 58.781 56.400 0.005 0.000 0.862 47 E CB -0.324 29.379 29.700 0.005 0.000 0.799 47 E HN 0.476 9.277 8.360 0.003 -0.439 0.518 48 T N 1.748 116.306 114.554 0.006 0.000 2.837 48 T HA -0.131 4.224 4.350 0.007 0.000 0.248 48 T C 1.432 176.136 174.700 0.007 0.000 1.033 48 T CA 3.897 66.001 62.100 0.006 0.000 1.150 48 T CB -0.122 68.749 68.868 0.005 0.000 0.865 48 T HN 0.418 8.469 8.240 0.005 0.192 0.425 49 I N 0.209 120.782 120.570 0.006 0.000 2.236 49 I HA -0.620 3.554 4.170 0.006 0.000 0.249 49 I C 1.407 177.529 176.117 0.007 0.000 1.102 49 I CA 3.765 65.068 61.300 0.006 0.000 1.365 49 I CB -0.799 37.204 38.000 0.004 0.000 1.051 49 I HN -0.716 7.496 8.210 0.005 0.000 0.420 50 N N -0.963 117.741 118.700 0.007 0.000 2.135 50 N HA -0.413 4.332 4.740 0.008 0.000 0.186 50 N C 1.700 177.218 175.510 0.013 0.000 1.027 50 N CA 3.888 56.943 53.050 0.008 0.000 0.849 50 N CB 0.326 38.817 38.487 0.007 0.000 1.002 50 N HN -0.507 7.869 8.380 0.006 0.008 0.425 51 R N 0.052 120.559 120.500 0.013 0.000 2.133 51 R HA -0.448 3.903 4.340 0.020 0.000 0.247 51 R C 2.016 178.328 176.300 0.021 0.000 1.151 51 R CA 3.429 59.539 56.100 0.017 0.000 0.971 51 R CB -0.166 30.143 30.300 0.014 0.000 0.866 51 R HN -0.602 7.612 8.270 0.011 0.062 0.447 52 E N -0.932 119.279 120.200 0.017 0.000 2.004 52 E HA -0.184 4.179 4.350 0.021 0.000 0.192 52 E C 2.417 179.032 176.600 0.024 0.000 0.987 52 E CA 2.554 58.965 56.400 0.020 0.000 0.822 52 E CB -0.250 29.459 29.700 0.015 0.000 0.779 52 E HN -0.489 7.865 8.360 0.014 0.015 0.458 53 V N 0.220 120.145 119.914 0.019 0.000 2.511 53 V HA -0.477 3.654 4.120 0.019 0.000 0.257 53 V C 2.510 178.620 176.094 0.027 0.000 1.088 53 V CA 3.970 66.281 62.300 0.018 0.000 1.098 53 V CB -0.819 31.009 31.823 0.009 0.000 0.674 53 V HN -0.190 8.008 8.190 0.014 0.000 0.470 54 S N 0.247 115.966 115.700 0.031 0.000 2.343 54 S HA -0.230 4.260 4.470 0.033 0.000 0.212 54 S C 1.938 176.582 174.600 0.074 0.000 1.033 54 S CA 3.265 61.490 58.200 0.041 0.000 1.004 54 S CB -0.209 63.012 63.200 0.036 0.000 0.977 54 S HN 0.257 8.442 8.310 0.026 0.141 0.427 55 I N 1.691 122.307 120.570 0.076 0.000 2.657 55 I HA -0.364 3.906 4.170 0.167 0.000 0.261 55 I C 1.017 177.193 176.117 0.098 0.000 1.212 55 I CA 2.444 63.805 61.300 0.101 0.000 1.453 55 I CB -0.243 37.789 38.000 0.054 0.000 1.092 55 I HN -0.723 7.520 8.210 0.056 0.000 0.452 56 L N 1.538 122.806 121.223 0.075 0.000 1.994 56 L HA -0.261 4.120 4.340 0.069 0.000 0.208 56 L C 1.766 178.701 176.870 0.109 0.000 1.071 56 L CA 2.819 57.703 54.840 0.074 0.000 0.745 56 L CB -1.538 40.549 42.059 0.047 0.000 0.892 56 L HN 0.313 8.495 8.230 0.061 0.085 0.431 57 R N -1.977 118.581 120.500 0.097 0.000 2.092 57 R HA -0.422 3.976 4.340 0.096 0.000 0.231 57 R C 2.079 178.495 176.300 0.193 0.000 1.119 57 R CA 3.572 59.737 56.100 0.107 0.000 0.970 57 R CB -0.276 30.053 30.300 0.049 0.000 0.864 57 R HN -0.629 7.686 8.270 0.075 0.000 0.440 58 H N -0.114 118.991 119.070 0.058 0.000 2.387 58 H HA -0.258 4.330 4.556 0.053 0.000 0.299 58 H C 1.802 177.167 175.328 0.062 0.000 1.099 58 H CA 2.399 58.478 56.048 0.053 0.000 1.315 58 H CB -0.091 29.691 29.762 0.033 0.000 1.380 58 H HN -0.495 7.917 8.280 0.219 0.000 0.513 59 S N 0.309 116.109 115.700 0.168 0.000 2.354 59 S HA -0.464 3.984 4.470 -0.037 0.000 0.219 59 S C 1.944 176.615 174.600 0.117 0.000 1.035 59 S CA 3.420 61.659 58.200 0.065 0.000 1.037 59 S CB -0.358 62.875 63.200 0.056 0.000 0.956 59 S HN -0.232 8.080 8.310 0.170 0.100 0.428 60 Y N 3.293 123.621 120.300 0.048 0.000 2.096 60 Y HA -0.583 4.129 4.550 0.025 -0.147 0.278 60 Y C 1.536 177.467 175.900 0.052 0.000 1.192 60 Y CA 3.709 61.833 58.100 0.039 0.000 1.143 60 Y CB -0.217 38.264 38.460 0.034 0.000 0.963 60 Y HN -0.659 7.790 8.280 0.281 0.000 0.505 61 Q N -1.937 118.018 119.800 0.257 0.000 1.998 61 Q HA -0.531 3.920 4.340 0.184 0.000 0.209 61 Q C 2.305 178.349 176.000 0.073 0.000 1.002 61 Q CA 3.642 59.553 55.803 0.179 0.000 0.858 61 Q CB -0.163 28.709 28.738 0.222 0.000 0.932 61 Q HN -0.316 8.141 8.270 0.315 0.002 0.416 62 K N -2.678 117.771 120.400 0.082 0.000 2.127 62 K HA -0.379 3.959 4.320 0.030 0.000 0.208 62 K C 2.473 179.038 176.600 -0.058 0.000 1.047 62 K CA 3.359 59.652 56.287 0.010 0.000 0.927 62 K CB -0.547 31.938 32.500 -0.026 0.000 0.716 62 K HN -0.536 7.805 8.250 0.152 0.000 0.450 63 E N -1.243 118.881 120.200 -0.128 0.000 2.038 63 E HA -0.307 3.954 4.350 -0.149 0.000 0.195 63 E C 2.326 178.804 176.600 -0.203 0.000 1.000 63 E CA 2.697 58.969 56.400 -0.212 0.000 0.803 63 E CB -0.374 29.090 29.700 -0.392 0.000 0.750 63 E HN -0.853 7.337 8.360 -0.118 0.100 0.448 64 I N 0.281 120.711 120.570 -0.233 0.000 2.179 64 I HA -0.563 3.526 4.170 -0.134 0.000 0.242 64 I C 1.464 177.549 176.117 -0.053 0.000 1.088 64 I CA 3.425 64.650 61.300 -0.124 0.000 1.357 64 I CB 0.145 38.120 38.000 -0.042 0.000 1.051 64 I HN -0.290 7.743 8.210 -0.296 0.000 0.409 65 Q N -1.485 118.298 119.800 -0.029 0.000 2.181 65 Q HA -0.465 3.875 4.340 -0.001 0.000 0.205 65 Q C 2.709 178.697 176.000 -0.021 0.000 0.980 65 Q CA 2.895 58.693 55.803 -0.008 0.000 0.862 65 Q CB -0.436 28.309 28.738 0.011 0.000 0.905 65 Q HN 0.110 8.365 8.270 -0.025 0.000 0.429 66 A N 0.739 123.536 122.820 -0.039 0.000 1.841 66 A HA -0.274 4.029 4.320 -0.028 0.000 0.216 66 A C 2.389 179.953 177.584 -0.034 0.000 1.199 66 A CA 2.735 54.749 52.037 -0.038 0.000 0.621 66 A CB -0.676 18.291 19.000 -0.055 0.000 0.835 66 A HN 0.030 8.010 8.150 -0.055 0.137 0.445 67 K N -1.808 118.566 120.400 -0.043 0.000 2.189 67 K HA -0.436 3.866 4.320 -0.030 0.000 0.207 67 K C 2.383 178.971 176.600 -0.020 0.000 1.046 67 K CA 3.020 59.288 56.287 -0.032 0.000 0.928 67 K CB -0.552 31.927 32.500 -0.035 0.000 0.720 67 K HN -0.502 7.711 8.250 -0.061 0.000 0.458 68 E N -1.296 118.894 120.200 -0.017 0.000 2.106 68 E HA -0.262 4.084 4.350 -0.007 0.000 0.192 68 E C 1.893 178.488 176.600 -0.008 0.000 0.984 68 E CA 3.002 59.397 56.400 -0.009 0.000 0.806 68 E CB -0.086 29.612 29.700 -0.004 0.000 0.750 68 E HN -0.480 7.733 8.360 -0.021 0.135 0.458 69 T N 0.979 115.526 114.554 -0.011 0.000 2.668 69 T HA -0.276 4.070 4.350 -0.006 0.000 0.258 69 T C 1.871 176.565 174.700 -0.010 0.000 1.051 69 T CA 3.653 65.748 62.100 -0.009 0.000 1.155 69 T CB -0.305 68.557 68.868 -0.010 0.000 0.864 69 T HN 0.152 8.252 8.240 -0.014 0.132 0.413 70 M N 1.146 120.738 119.600 -0.014 0.000 2.255 70 M HA -0.486 3.987 4.480 -0.012 0.000 0.259 70 M C 1.451 177.744 176.300 -0.012 0.000 1.071 70 M CA 3.665 58.958 55.300 -0.013 0.000 1.074 70 M CB -0.158 32.432 32.600 -0.017 0.000 1.384 70 M HN -0.451 7.829 8.290 -0.017 0.000 0.415 71 K N -0.786 119.608 120.400 -0.011 0.000 1.984 71 K HA -0.353 3.961 4.320 -0.010 0.000 0.209 71 K C 2.038 178.633 176.600 -0.008 0.000 1.046 71 K CA 3.397 59.679 56.287 -0.009 0.000 0.934 71 K CB -0.433 32.062 32.500 -0.008 0.000 0.717 71 K HN -0.445 7.659 8.250 -0.012 0.139 0.438 72 E N 0.050 120.246 120.200 -0.007 0.000 2.130 72 E HA -0.356 3.991 4.350 -0.005 0.000 0.196 72 E C 2.281 178.877 176.600 -0.006 0.000 0.998 72 E CA 2.877 59.274 56.400 -0.005 0.000 0.806 72 E CB -0.094 29.604 29.700 -0.004 0.000 0.738 72 E HN -0.746 7.610 8.360 -0.006 0.000 0.459 73 V N -0.251 119.658 119.914 -0.007 0.000 2.214 73 V HA -0.457 3.847 4.120 -0.006 -0.188 0.244 73 V C 2.639 178.727 176.094 -0.010 0.000 1.045 73 V CA 4.559 66.855 62.300 -0.007 0.000 0.993 73 V CB -0.227 31.591 31.823 -0.008 0.000 0.633 73 V HN -0.317 7.858 8.190 -0.007 0.010 0.449 74 L N -1.539 119.678 121.223 -0.011 0.000 2.123 74 L HA -0.583 3.748 4.340 -0.015 0.000 0.217 74 L C 2.228 179.089 176.870 -0.016 0.000 1.081 74 L CA 3.257 58.088 54.840 -0.014 0.000 0.772 74 L CB -0.864 41.187 42.059 -0.013 0.000 0.890 74 L HN -0.503 7.721 8.230 -0.010 0.000 0.437 75 S N -0.906 114.786 115.700 -0.013 0.000 2.365 75 S HA -0.460 4.001 4.470 -0.015 0.000 0.225 75 S C 1.823 176.413 174.600 -0.017 0.000 1.039 75 S CA 4.079 62.270 58.200 -0.014 0.000 1.033 75 S CB -1.010 62.184 63.200 -0.010 0.000 0.887 75 S HN -0.155 8.135 8.310 -0.011 0.014 0.447 76 D N 1.148 121.539 120.400 -0.014 0.000 2.075 76 D HA -0.268 4.363 4.640 -0.014 0.000 0.196 76 D C 2.219 178.504 176.300 -0.025 0.000 0.985 76 D CA 2.862 56.854 54.000 -0.014 0.000 0.834 76 D CB -0.725 40.071 40.800 -0.006 0.000 0.987 76 D HN 0.279 8.542 8.370 -0.011 0.100 0.452 77 N N 0.786 119.472 118.700 -0.023 0.000 2.184 77 N HA -0.370 4.351 4.740 -0.033 0.000 0.190 77 N C 2.285 177.763 175.510 -0.053 0.000 1.011 77 N CA 3.020 56.050 53.050 -0.033 0.000 0.867 77 N CB 0.014 38.488 38.487 -0.023 0.000 0.993 77 N HN -0.539 7.831 8.380 -0.016 0.000 0.433 78 M N -1.070 118.503 119.600 -0.045 0.000 2.073 78 M HA -0.261 4.186 4.480 -0.053 0.000 0.259 78 M C 2.015 178.273 176.300 -0.070 0.000 1.079 78 M CA 3.331 58.600 55.300 -0.051 0.000 1.131 78 M CB -0.623 31.956 32.600 -0.034 0.000 1.316 78 M HN 0.281 8.329 8.290 -0.033 0.221 0.415 79 E N 0.078 120.244 120.200 -0.056 0.000 2.187 79 E HA -0.287 4.032 4.350 -0.053 0.000 0.199 79 E C 2.610 179.143 176.600 -0.112 0.000 1.004 79 E CA 2.908 59.272 56.400 -0.060 0.000 0.813 79 E CB -0.525 29.155 29.700 -0.033 0.000 0.736 79 E HN -0.458 7.877 8.360 -0.041 0.000 0.468 80 V N 0.085 119.911 119.914 -0.147 0.000 2.216 80 V HA -0.443 3.486 4.120 -0.319 0.000 0.242 80 V C 1.817 177.597 176.094 -0.524 0.000 1.042 80 V CA 4.211 66.312 62.300 -0.331 0.000 0.991 80 V CB -0.078 31.615 31.823 -0.217 0.000 0.633 80 V HN -0.213 7.890 8.190 -0.103 0.026 0.449 81 L N -2.445 118.583 121.223 -0.325 0.000 2.123 81 L HA -0.600 3.591 4.340 -0.248 0.000 0.217 81 L C 2.315 179.068 176.870 -0.196 0.000 1.081 81 L CA 3.381 58.080 54.840 -0.236 0.000 0.772 81 L CB -0.654 41.337 42.059 -0.114 0.000 0.890 81 L HN -0.627 7.470 8.230 -0.222 0.000 0.437 82 S N -2.151 113.455 115.700 -0.157 0.000 2.368 82 S HA -0.283 4.151 4.470 -0.059 0.000 0.224 82 S C 2.519 177.076 174.600 -0.071 0.000 1.029 82 S CA 3.171 61.319 58.200 -0.086 0.000 0.988 82 S CB -0.722 62.442 63.200 -0.059 0.000 0.838 82 S HN -0.423 7.776 8.310 -0.156 0.018 0.462 83 D N 2.913 123.244 120.400 -0.115 0.000 2.084 83 D HA -0.177 4.499 4.640 0.060 0.000 0.194 83 D C 1.189 177.619 176.300 0.217 0.000 0.990 83 D CA 2.538 56.570 54.000 0.052 0.000 0.826 83 D CB -0.194 40.690 40.800 0.140 0.000 0.971 83 D HN 0.021 8.173 8.370 -0.202 0.097 0.453 84 H N -3.832 115.237 119.070 -0.001 0.000 2.547 84 H HA 0.032 4.587 4.556 -0.001 0.000 0.266 84 H C 0.690 176.017 175.328 -0.001 0.000 0.988 84 H CA -1.876 54.172 56.048 -0.001 0.000 1.147 84 H CB -0.490 29.272 29.762 -0.001 0.000 1.365 84 H HN -0.522 7.381 8.280 -0.628 0.000 0.589 85 I N 2.458 123.066 120.570 0.063 0.000 2.933 85 I HA -0.295 3.895 4.170 0.032 0.000 0.301 85 I C -0.545 175.597 176.117 0.041 0.000 1.163 85 I CA 0.542 61.862 61.300 0.033 0.000 1.629 85 I CB -0.793 37.209 38.000 0.003 0.000 1.530 85 I HN -0.664 7.366 8.210 0.016 0.190 0.755 86 V N 9.627 129.570 119.914 0.047 0.000 3.083 86 V HA -0.254 3.887 4.120 0.036 0.000 0.303 86 V C -0.568 175.540 176.094 0.022 0.000 1.151 86 V CA 1.738 64.058 62.300 0.034 0.000 1.275 86 V CB 0.457 32.297 31.823 0.029 0.000 0.950 86 V HN -0.020 8.194 8.190 0.057 0.010 0.506 87 I N -3.517 117.063 120.570 0.018 0.000 3.021 87 I HA 0.336 4.579 4.170 0.011 -0.066 0.305 87 I C -0.660 175.463 176.117 0.010 0.000 1.434 87 I CA -1.208 60.099 61.300 0.012 0.000 0.969 87 I CB 2.738 40.745 38.000 0.012 0.000 1.328 87 I HN -0.280 7.941 8.210 0.018 0.000 0.486 88 E N 1.425 121.629 120.200 0.008 0.000 7.563 88 E HA -0.310 4.043 4.350 0.005 0.000 0.460 88 E C 0.133 176.736 176.600 0.006 0.000 0.344 88 E CA 0.054 56.458 56.400 0.006 0.000 0.625 88 E CB 0.381 30.084 29.700 0.006 0.000 0.965 88 E HN 0.650 9.015 8.360 0.007 0.000 0.289 89 G N 3.792 112.595 108.800 0.004 0.000 2.855 89 G HA2 -0.343 3.619 3.960 0.003 0.000 0.231 89 G HA3 -0.343 3.619 3.960 0.004 0.000 0.231 89 G C -1.278 173.624 174.900 0.004 0.000 1.242 89 G CA 0.850 45.952 45.100 0.004 0.000 0.789 89 G HN 0.294 8.587 8.290 0.004 0.000 0.517 90 L N -0.430 120.796 121.223 0.006 0.000 2.408 90 L HA 0.368 4.862 4.340 0.005 -0.151 0.268 90 L C -2.412 174.462 176.870 0.007 0.000 0.986 90 L CA -0.826 54.018 54.840 0.006 0.000 0.820 90 L CB 3.264 45.327 42.059 0.007 0.000 1.303 90 L HN 0.015 8.134 8.230 0.006 0.115 0.411 91 S N 3.268 118.972 115.700 0.007 0.000 2.454 91 S HA 0.311 4.785 4.470 0.008 0.000 0.306 91 S C 1.082 175.687 174.600 0.008 0.000 1.100 91 S CA -2.597 55.608 58.200 0.007 0.000 1.087 91 S CB 2.026 65.229 63.200 0.005 0.000 1.019 91 S HN -0.737 7.922 8.310 0.006 -0.346 0.480 92 A N 7.918 130.744 122.820 0.010 0.000 2.067 92 A HA -0.420 3.908 4.320 0.014 0.000 0.224 92 A C 1.411 179.000 177.584 0.008 0.000 1.172 92 A CA 3.167 55.210 52.037 0.011 0.000 0.662 92 A CB -0.493 18.513 19.000 0.010 0.000 0.814 92 A HN 1.142 9.298 8.150 0.010 0.000 0.468 93 E N -1.567 118.637 120.200 0.006 0.000 2.031 93 E HA -0.413 3.940 4.350 0.005 0.000 0.193 93 E C 2.183 178.786 176.600 0.005 0.000 0.994 93 E CA 3.355 59.758 56.400 0.005 0.000 0.800 93 E CB -0.226 29.476 29.700 0.004 0.000 0.752 93 E HN -0.344 7.981 8.360 0.006 0.039 0.447 94 E N -0.639 119.564 120.200 0.005 0.000 2.070 94 E HA -0.414 3.938 4.350 0.004 0.000 0.197 94 E C 2.435 179.038 176.600 0.005 0.000 1.004 94 E CA 3.066 59.469 56.400 0.005 0.000 0.805 94 E CB -0.347 29.356 29.700 0.004 0.000 0.744 94 E HN -0.316 7.976 8.360 0.005 0.071 0.451 95 I N -0.789 119.786 120.570 0.007 0.000 2.208 95 I HA -0.423 3.751 4.170 0.007 0.000 0.245 95 I C 2.232 178.353 176.117 0.007 0.000 1.097 95 I CA 3.379 64.684 61.300 0.008 0.000 1.363 95 I CB -0.507 37.500 38.000 0.012 0.000 1.051 95 I HN -0.752 7.463 8.210 0.008 -0.000 0.413 96 I N -0.296 120.278 120.570 0.007 0.000 2.226 96 I HA -0.662 3.511 4.170 0.006 0.000 0.245 96 I C 1.528 177.647 176.117 0.004 0.000 1.100 96 I CA 4.119 65.422 61.300 0.006 0.000 1.374 96 I CB -0.349 37.654 38.000 0.005 0.000 1.057 96 I HN -0.016 8.108 8.210 0.007 0.090 0.413 97 K N -1.155 119.247 120.400 0.004 0.000 2.127 97 K HA -0.397 4.090 4.320 0.003 -0.166 0.208 97 K C 2.063 178.665 176.600 0.003 0.000 1.047 97 K CA 3.309 59.597 56.287 0.003 0.000 0.927 97 K CB -0.161 32.340 32.500 0.003 0.000 0.716 97 K HN 0.183 8.248 8.250 0.004 0.187 0.450 98 M N -2.980 116.622 119.600 0.003 0.000 2.349 98 M HA -0.103 4.378 4.480 0.002 0.000 0.266 98 M C 1.082 177.384 176.300 0.003 0.000 1.076 98 M CA 2.790 58.092 55.300 0.003 0.000 1.126 98 M CB 0.033 32.635 32.600 0.003 0.000 1.392 98 M HN -0.473 7.688 8.290 0.004 0.131 0.440 99 G N -3.510 105.292 108.800 0.004 0.000 2.985 99 G HA2 -0.048 3.914 3.960 0.004 0.000 0.209 99 G HA3 -0.048 3.915 3.960 0.005 0.000 0.209 99 G C 0.683 175.585 174.900 0.003 0.000 1.165 99 G CA 0.672 45.775 45.100 0.004 0.000 0.776 99 G HN -0.006 8.119 8.290 0.005 0.168 0.541 100 E N -0.241 119.961 120.200 0.003 0.000 2.162 100 E HA -0.023 4.328 4.350 0.002 0.000 0.193 100 E C 1.756 178.357 176.600 0.002 0.000 0.953 100 E CA 1.489 57.890 56.400 0.002 0.000 0.849 100 E CB 0.616 30.317 29.700 0.002 0.000 0.810 100 E HN -0.325 7.843 8.360 0.003 0.194 0.470 101 T N 0.672 115.227 114.554 0.002 0.000 2.622 101 T HA -0.289 4.061 4.350 0.001 0.000 0.266 101 T C 0.195 174.895 174.700 0.001 0.000 1.047 101 T CA 3.915 66.016 62.100 0.001 0.000 1.159 101 T CB 0.538 69.406 68.868 0.001 0.000 0.863 101 T HN -0.486 7.755 8.240 0.002 0.000 0.422 102 V N -1.955 117.960 119.914 0.002 0.000 3.077 102 V HA 0.207 4.328 4.120 0.001 0.000 0.299 102 V C -1.461 174.634 176.094 0.002 0.000 1.276 102 V CA -1.741 60.560 62.300 0.001 0.000 0.993 102 V CB 2.023 33.846 31.823 0.001 0.000 1.076 102 V HN -0.714 7.477 8.190 0.002 0.000 0.434 103 L N 0.000 121.224 121.223 0.002 0.000 2.949 103 L HA 0.000 4.342 4.340 0.003 0.000 0.249 103 L CA 0.000 54.841 54.840 0.002 0.000 0.813 103 L CB 0.000 42.060 42.059 0.002 0.000 0.961 103 L HN 0.000 8.231 8.230 0.002 0.000 0.502