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 2jmw_1_A DATA FIRST_RESID 81 DATA SEQUENCE KKRAETWVQD ETRSLIMFRR GMDGLFNTSK SNKHLWEQIS SKMREKGFDR DATA SEQUENCE SPTMCTDKWR NLLKEFKKAK HHDRGNGSAK MSYYKE 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 81 K HA 0.000 4.311 4.320 -0.015 0.000 0.191 81 K C 0.000 176.585 176.600 -0.024 0.000 0.988 81 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 81 K CB 0.000 32.486 32.500 -0.024 0.000 1.064 82 K N 0.628 121.010 120.400 -0.030 0.000 2.385 82 K HA 0.316 4.619 4.320 -0.029 0.000 0.248 82 K C -0.721 175.866 176.600 -0.022 0.000 0.955 82 K CA -0.467 55.801 56.287 -0.033 0.000 0.816 82 K CB 1.150 33.617 32.500 -0.054 0.000 1.250 82 K HN -0.180 8.052 8.250 -0.030 0.000 0.434 83 R N 1.603 122.094 120.500 -0.015 0.000 2.659 83 R HA 0.192 4.533 4.340 0.000 0.000 0.290 83 R C -0.806 175.496 176.300 0.004 0.000 1.253 83 R CA 0.596 56.694 56.100 -0.003 0.000 1.010 83 R CB 0.897 31.196 30.300 -0.000 0.000 1.236 83 R HN 0.219 8.478 8.270 -0.018 0.000 0.413 84 A N 3.828 126.657 122.820 0.015 0.000 2.288 84 A HA 0.057 4.387 4.320 0.017 0.000 0.216 84 A C -0.725 176.884 177.584 0.043 0.000 1.199 84 A CA -0.232 51.822 52.037 0.028 0.000 0.891 84 A CB 0.566 19.588 19.000 0.037 0.000 0.923 84 A HN 0.364 8.526 8.150 0.019 0.000 0.500 85 E N -2.846 117.379 120.200 0.042 0.000 2.328 85 E HA -0.272 4.099 4.350 0.035 0.000 0.233 85 E C -0.796 175.832 176.600 0.046 0.000 1.219 85 E CA 0.687 57.109 56.400 0.036 0.000 0.717 85 E CB -0.757 28.955 29.700 0.020 0.000 1.210 85 E HN 0.012 8.394 8.360 0.037 0.000 0.381 86 T N -2.069 112.542 114.554 0.094 0.000 3.138 86 T HA 0.103 4.474 4.350 0.035 0.000 0.245 86 T C -0.564 174.180 174.700 0.073 0.000 0.982 86 T CA 0.940 63.109 62.100 0.114 0.000 1.134 86 T CB 0.717 69.735 68.868 0.250 0.000 1.032 86 T HN -0.289 8.014 8.240 0.119 0.009 0.442 87 W N 1.453 122.737 121.300 -0.027 0.000 2.551 87 W HA 0.090 4.726 4.660 -0.040 0.000 0.330 87 W C -0.015 176.477 176.519 -0.046 0.000 1.063 87 W CA -0.707 56.614 57.345 -0.039 0.000 1.222 87 W CB 1.529 30.965 29.460 -0.039 0.000 1.349 87 W HN -0.547 7.868 8.180 0.391 0.000 0.536 88 V N 0.313 120.290 119.914 0.105 0.000 2.973 88 V HA 0.189 4.345 4.120 0.059 0.000 0.314 88 V C 0.683 176.809 176.094 0.053 0.000 1.066 88 V CA -4.008 58.322 62.300 0.049 0.000 1.021 88 V CB 1.815 33.635 31.823 -0.006 0.000 1.076 88 V HN -0.136 8.064 8.190 0.017 0.000 0.462 89 Q N 2.207 122.030 119.800 0.039 0.000 2.112 89 Q HA -0.405 3.963 4.340 0.048 0.000 0.206 89 Q C 1.589 177.595 176.000 0.010 0.000 0.987 89 Q CA 4.310 60.134 55.803 0.036 0.000 0.858 89 Q CB -0.079 28.680 28.738 0.036 0.000 0.905 89 Q HN 0.761 9.053 8.270 0.036 0.000 0.420 90 D N -1.323 119.067 120.400 -0.017 0.000 2.088 90 D HA -0.279 4.377 4.640 0.028 0.000 0.191 90 D C 2.293 178.400 176.300 -0.320 0.000 0.992 90 D CA 3.733 57.698 54.000 -0.058 0.000 0.831 90 D CB -0.882 39.944 40.800 0.043 0.000 0.973 90 D HN 0.399 8.763 8.370 0.001 0.006 0.447 91 E N 0.505 120.378 120.200 -0.544 0.000 2.038 91 E HA -0.387 3.117 4.350 -1.411 0.000 0.195 91 E C 2.597 179.186 176.600 -0.019 0.000 1.000 91 E CA 3.326 59.351 56.400 -0.624 0.000 0.803 91 E CB -0.059 29.410 29.700 -0.385 0.000 0.750 91 E HN 0.058 8.186 8.360 -0.387 0.000 0.448 92 T N 2.029 116.675 114.554 0.154 0.000 2.597 92 T HA -0.488 3.957 4.350 0.159 0.000 0.267 92 T C 1.853 176.610 174.700 0.095 0.000 1.053 92 T CA 4.855 67.043 62.100 0.147 0.000 1.165 92 T CB -0.292 68.638 68.868 0.104 0.000 0.863 92 T HN 0.214 8.539 8.240 0.142 0.000 0.427 93 R N 0.861 121.396 120.500 0.058 0.000 2.096 93 R HA -0.407 3.980 4.340 0.077 0.000 0.240 93 R C 2.335 178.655 176.300 0.033 0.000 1.139 93 R CA 3.598 59.730 56.100 0.053 0.000 0.952 93 R CB -0.174 30.149 30.300 0.039 0.000 0.854 93 R HN 0.232 8.417 8.270 0.040 0.109 0.436 94 S N -0.912 114.806 115.700 0.030 0.000 2.353 94 S HA -0.298 4.131 4.470 -0.068 0.000 0.222 94 S C 1.894 176.569 174.600 0.125 0.000 1.035 94 S CA 3.812 62.044 58.200 0.055 0.000 1.025 94 S CB -0.005 63.341 63.200 0.244 0.000 0.902 94 S HN -0.353 7.953 8.310 -0.006 0.000 0.440 95 L N 1.948 123.306 121.223 0.224 0.000 1.955 95 L HA -0.314 4.278 4.340 0.420 0.000 0.213 95 L C 1.361 178.329 176.870 0.163 0.000 1.072 95 L CA 2.999 58.004 54.840 0.275 0.000 0.755 95 L CB -0.302 41.890 42.059 0.223 0.000 0.888 95 L HN 0.104 8.444 8.230 0.184 0.000 0.432 96 I N -1.464 119.194 120.570 0.147 0.000 2.091 96 I HA -0.766 3.542 4.170 0.231 0.000 0.240 96 I C 1.939 178.075 176.117 0.031 0.000 1.046 96 I CA 4.441 65.841 61.300 0.167 0.000 1.306 96 I CB -0.356 37.793 38.000 0.248 0.000 1.018 96 I HN 0.108 8.411 8.210 0.155 0.000 0.404 97 M N -0.333 119.259 119.600 -0.013 0.000 2.163 97 M HA -0.595 3.846 4.480 -0.065 0.000 0.258 97 M C 1.976 178.224 176.300 -0.086 0.000 1.071 97 M CA 4.283 59.522 55.300 -0.101 0.000 1.093 97 M CB 0.028 32.496 32.600 -0.220 0.000 1.285 97 M HN -0.409 7.882 8.290 0.002 0.000 0.420 98 F N -2.575 117.364 119.950 -0.017 0.000 2.147 98 F HA -0.433 4.082 4.527 -0.020 0.000 0.301 98 F C 2.366 178.083 175.800 -0.139 0.000 1.084 98 F CA 3.484 61.461 58.000 -0.039 0.000 1.268 98 F CB -0.827 38.180 39.000 0.011 0.000 1.009 98 F HN -0.366 7.838 8.300 -0.160 0.000 0.486 99 R N -1.436 119.016 120.500 -0.079 0.000 2.148 99 R HA -0.219 3.847 4.340 -0.458 0.000 0.223 99 R C 2.515 178.552 176.300 -0.439 0.000 1.088 99 R CA 2.145 57.956 56.100 -0.481 0.000 0.985 99 R CB -0.419 29.274 30.300 -1.011 0.000 0.880 99 R HN 0.286 8.434 8.270 -0.028 0.105 0.451 100 R N -1.659 118.706 120.500 -0.225 0.000 2.073 100 R HA -0.215 4.046 4.340 -0.132 0.000 0.229 100 R C 2.365 178.620 176.300 -0.074 0.000 1.120 100 R CA 3.101 59.128 56.100 -0.122 0.000 0.967 100 R CB -0.063 30.205 30.300 -0.054 0.000 0.862 100 R HN 0.227 8.160 8.270 -0.156 0.244 0.436 101 G N -2.414 106.364 108.800 -0.037 0.000 2.408 101 G HA2 -0.082 3.876 3.960 -0.004 0.000 0.215 101 G HA3 -0.082 3.895 3.960 0.029 0.000 0.215 101 G C 1.357 176.267 174.900 0.017 0.000 1.156 101 G CA 1.022 46.124 45.100 0.003 0.000 0.793 101 G HN -0.036 8.234 8.290 -0.032 0.000 0.535 102 M N -0.118 119.495 119.600 0.022 0.000 2.492 102 M HA -0.187 4.324 4.480 0.051 0.000 0.262 102 M C 0.968 177.352 176.300 0.139 0.000 1.090 102 M CA 2.266 57.605 55.300 0.064 0.000 1.110 102 M CB -0.009 32.642 32.600 0.085 0.000 1.407 102 M HN -0.364 7.932 8.290 0.009 0.000 0.470 103 D N 0.438 120.831 120.400 -0.012 0.000 2.192 103 D HA -0.414 4.068 4.640 -0.263 0.000 0.189 103 D C 1.976 178.358 176.300 0.137 0.000 1.007 103 D CA 3.596 57.568 54.000 -0.047 0.000 0.859 103 D CB -0.319 40.415 40.800 -0.110 0.000 0.936 103 D HN -0.324 7.843 8.370 -0.097 0.145 0.447 104 G N -0.298 108.547 108.800 0.075 0.000 2.513 104 G HA2 -0.369 3.624 3.960 0.056 0.000 0.219 104 G HA3 -0.369 3.614 3.960 0.039 0.000 0.219 104 G C 1.287 176.231 174.900 0.074 0.000 1.160 104 G CA 2.016 47.154 45.100 0.063 0.000 0.767 104 G HN -0.303 8.012 8.290 0.039 -0.001 0.571 105 L N 0.765 122.021 121.223 0.056 0.000 2.129 105 L HA -0.460 3.862 4.340 -0.030 0.000 0.212 105 L C 2.397 179.200 176.870 -0.112 0.000 1.087 105 L CA 2.447 57.258 54.840 -0.049 0.000 0.757 105 L CB -0.346 41.624 42.059 -0.148 0.000 0.896 105 L HN -0.195 7.992 8.230 0.068 0.084 0.434 106 F N -4.135 115.740 119.950 -0.126 0.000 2.259 106 F HA -0.171 4.275 4.527 -0.136 0.000 0.298 106 F C 1.412 177.182 175.800 -0.049 0.000 1.088 106 F CA 2.910 60.834 58.000 -0.126 0.000 1.358 106 F CB -0.362 38.526 39.000 -0.187 0.000 1.040 106 F HN 0.044 8.436 8.300 0.391 0.143 0.505 107 N N -2.643 116.146 118.700 0.147 0.000 2.173 107 N HA -0.156 4.642 4.740 0.096 0.000 0.184 107 N C 1.446 176.987 175.510 0.051 0.000 1.025 107 N CA 2.053 55.156 53.050 0.088 0.000 0.852 107 N CB -0.073 38.456 38.487 0.069 0.000 0.998 107 N HN -0.330 8.009 8.380 0.159 0.137 0.427 108 T N 0.055 114.630 114.554 0.034 0.000 2.812 108 T HA -0.084 4.277 4.350 0.017 0.000 0.264 108 T C 0.413 175.117 174.700 0.008 0.000 1.042 108 T CA 2.551 64.661 62.100 0.016 0.000 1.140 108 T CB 1.018 69.889 68.868 0.006 0.000 0.870 108 T HN 0.006 8.269 8.240 0.039 0.000 0.445 109 S N 0.386 116.085 115.700 -0.001 0.000 2.457 109 S HA 0.092 4.560 4.470 -0.004 0.000 0.289 109 S C -0.519 174.088 174.600 0.012 0.000 1.163 109 S CA -1.137 57.063 58.200 -0.001 0.000 1.078 109 S CB 0.730 63.939 63.200 0.014 0.000 0.987 109 S HN -0.227 7.963 8.310 -0.009 0.114 0.482 110 K N 6.518 126.932 120.400 0.023 0.000 1.991 110 K HA -0.268 4.080 4.320 0.047 0.000 0.212 110 K C 0.351 176.979 176.600 0.048 0.000 1.049 110 K CA 1.807 58.117 56.287 0.039 0.000 0.932 110 K CB 0.129 32.650 32.500 0.034 0.000 0.717 110 K HN 0.450 8.708 8.250 0.014 0.000 0.441 111 S N -1.510 114.227 115.700 0.061 0.000 2.560 111 S HA -0.135 4.387 4.470 0.086 0.000 0.284 111 S C -0.493 174.107 174.600 -0.001 0.000 1.327 111 S CA 0.697 58.954 58.200 0.095 0.000 1.055 111 S CB 1.501 64.790 63.200 0.148 0.000 0.868 111 S HN -0.021 8.319 8.310 0.051 0.000 0.506 112 N N 1.690 120.350 118.700 -0.066 0.000 2.360 112 N HA 0.045 4.224 4.740 -0.935 0.000 0.211 112 N C 1.250 176.597 175.510 -0.273 0.000 1.147 112 N CA 0.754 53.570 53.050 -0.390 0.000 0.866 112 N CB 0.417 38.902 38.487 -0.003 0.000 1.206 112 N HN 0.059 8.476 8.380 0.062 0.000 0.478 113 K N 0.881 121.336 120.400 0.092 0.000 2.077 113 K HA -0.479 4.087 4.320 0.410 0.000 0.213 113 K C 1.435 178.089 176.600 0.091 0.000 1.051 113 K CA 4.460 60.872 56.287 0.207 0.000 0.929 113 K CB -0.878 31.724 32.500 0.172 0.000 0.715 113 K HN 0.462 8.790 8.250 0.130 0.000 0.451 114 H N -4.209 114.856 119.070 -0.009 0.000 2.421 114 H HA -0.087 4.749 4.556 -0.002 -0.282 0.298 114 H C 2.415 177.679 175.328 -0.106 0.000 1.087 114 H CA 2.654 58.672 56.048 -0.049 0.000 1.330 114 H CB -0.807 28.904 29.762 -0.086 0.000 1.388 114 H HN 0.211 8.570 8.280 0.134 0.002 0.526 115 L N 0.318 120.909 121.223 -1.053 0.000 2.056 115 L HA -0.144 4.061 4.340 -0.643 -0.251 0.207 115 L C 2.466 179.140 176.870 -0.327 0.000 1.078 115 L CA 2.361 56.668 54.840 -0.888 0.000 0.749 115 L CB -0.299 40.705 42.059 -1.758 0.000 0.901 115 L HN -0.053 7.177 8.230 -1.438 0.137 0.433 116 W N -1.523 119.716 121.300 -0.102 0.000 2.354 116 W HA -0.513 4.203 4.660 0.094 0.000 0.315 116 W C 1.994 178.512 176.519 -0.003 0.000 1.206 116 W CA 3.885 61.248 57.345 0.030 0.000 1.290 116 W CB -0.073 29.421 29.460 0.055 0.000 1.152 116 W HN 0.274 8.349 8.180 -0.175 0.000 0.489 117 E N -2.240 118.097 120.200 0.228 0.000 2.085 117 E HA -0.491 3.946 4.350 0.145 0.000 0.194 117 E C 2.338 178.979 176.600 0.069 0.000 0.994 117 E CA 2.692 59.172 56.400 0.132 0.000 0.801 117 E CB -0.982 28.778 29.700 0.099 0.000 0.743 117 E HN -0.362 8.128 8.360 0.217 0.000 0.453 118 Q N -0.147 119.666 119.800 0.022 0.000 2.030 118 Q HA -0.324 4.003 4.340 -0.022 0.000 0.204 118 Q C 2.762 178.719 176.000 -0.070 0.000 0.986 118 Q CA 3.052 58.837 55.803 -0.030 0.000 0.843 118 Q CB 0.016 28.720 28.738 -0.056 0.000 0.904 118 Q HN -0.750 7.526 8.270 0.010 0.000 0.420 119 I N -0.602 119.937 120.570 -0.051 0.000 2.118 119 I HA -0.567 3.444 4.170 -0.266 0.000 0.241 119 I C 2.194 178.263 176.117 -0.080 0.000 1.070 119 I CA 4.149 65.389 61.300 -0.100 0.000 1.327 119 I CB -0.224 37.803 38.000 0.045 0.000 1.034 119 I HN -0.218 7.982 8.210 -0.017 0.000 0.405 120 S N 0.805 116.540 115.700 0.059 0.000 2.365 120 S HA -0.444 4.105 4.470 0.132 0.000 0.221 120 S C 2.377 176.989 174.600 0.019 0.000 1.037 120 S CA 3.700 61.951 58.200 0.085 0.000 1.060 120 S CB -0.210 63.059 63.200 0.116 0.000 0.974 120 S HN -0.321 8.060 8.310 0.118 0.000 0.427 121 S N 3.298 118.997 115.700 -0.002 0.000 2.378 121 S HA -0.414 4.057 4.470 0.002 0.000 0.229 121 S C 2.291 176.854 174.600 -0.063 0.000 1.052 121 S CA 3.492 61.679 58.200 -0.021 0.000 1.084 121 S CB -0.851 62.335 63.200 -0.024 0.000 0.950 121 S HN -0.321 7.998 8.310 0.014 0.000 0.440 122 K N 1.002 121.306 120.400 -0.161 0.000 2.032 122 K HA -0.362 3.859 4.320 -0.166 0.000 0.209 122 K C 2.722 179.218 176.600 -0.173 0.000 1.048 122 K CA 2.963 59.086 56.287 -0.274 0.000 0.927 122 K CB -0.102 31.997 32.500 -0.668 0.000 0.712 122 K HN -0.538 7.607 8.250 -0.176 -0.001 0.441 123 M N -1.541 117.989 119.600 -0.118 0.000 2.073 123 M HA -0.387 4.319 4.480 0.376 0.000 0.258 123 M C 2.436 178.835 176.300 0.164 0.000 1.070 123 M CA 3.304 58.716 55.300 0.186 0.000 1.103 123 M CB -0.547 32.220 32.600 0.278 0.000 1.321 123 M HN -0.147 7.955 8.290 -0.187 0.075 0.405 124 R N -1.638 118.918 120.500 0.094 0.000 2.119 124 R HA -0.365 4.130 4.340 0.077 -0.109 0.246 124 R C 2.697 179.003 176.300 0.010 0.000 1.146 124 R CA 3.002 59.135 56.100 0.056 0.000 0.962 124 R CB -0.283 30.038 30.300 0.036 0.000 0.863 124 R HN -0.207 8.108 8.270 0.074 0.000 0.442 125 E N -3.190 117.012 120.200 0.004 0.000 2.118 125 E HA -0.228 4.113 4.350 -0.015 0.000 0.195 125 E C 1.917 178.503 176.600 -0.023 0.000 0.992 125 E CA 2.036 58.431 56.400 -0.008 0.000 0.804 125 E CB -0.658 29.040 29.700 -0.004 0.000 0.741 125 E HN -0.516 7.761 8.360 0.003 0.085 0.458 126 K N -3.695 116.703 120.400 -0.004 0.000 2.148 126 K HA -0.131 4.168 4.320 -0.035 0.000 0.204 126 K C 0.790 177.214 176.600 -0.293 0.000 1.050 126 K CA 0.485 56.728 56.287 -0.073 0.000 0.942 126 K CB 0.363 32.897 32.500 0.056 0.000 0.724 126 K HN -0.240 7.925 8.250 0.049 0.114 0.446 127 G N -3.740 104.877 108.800 -0.306 0.000 2.370 127 G HA2 -0.201 3.644 3.960 -0.192 0.000 0.174 127 G HA3 -0.201 3.482 3.960 -0.463 0.000 0.174 127 G C -0.820 173.866 174.900 -0.356 0.000 1.002 127 G CA -0.474 44.409 45.100 -0.362 0.000 0.730 127 G HN -0.662 7.403 8.290 -0.159 0.129 0.497 128 F N 1.923 121.897 119.950 0.041 0.000 2.361 128 F HA 0.105 4.622 4.527 -0.016 0.000 0.364 128 F C -1.204 174.595 175.800 -0.003 0.000 1.120 128 F CA -1.911 56.098 58.000 0.015 0.000 1.102 128 F CB 0.139 39.173 39.000 0.058 0.000 1.183 128 F HN -0.701 7.508 8.300 -0.151 0.000 0.476 129 D N 6.358 126.835 120.400 0.128 0.000 2.422 129 D HA 0.058 4.736 4.640 0.064 0.000 0.227 129 D C -0.835 175.470 176.300 0.008 0.000 1.190 129 D CA 0.573 54.605 54.000 0.053 0.000 0.905 129 D CB -0.060 40.750 40.800 0.016 0.000 1.034 129 D HN 0.339 8.782 8.370 0.122 0.000 0.507 130 R N 2.942 123.471 120.500 0.048 0.000 2.574 130 R HA 0.333 4.652 4.340 -0.034 0.000 0.288 130 R C -0.182 176.186 176.300 0.113 0.000 1.004 130 R CA -1.752 54.372 56.100 0.040 0.000 0.895 130 R CB 3.122 33.457 30.300 0.058 0.000 1.191 130 R HN -0.420 7.907 8.270 0.094 0.000 0.444 131 S N 4.114 119.875 115.700 0.101 0.000 2.580 131 S HA 0.143 4.658 4.470 0.076 0.000 0.266 131 S C -0.102 174.571 174.600 0.122 0.000 1.354 131 S CA -1.044 57.212 58.200 0.093 0.000 1.008 131 S CB 0.295 63.535 63.200 0.066 0.000 0.898 131 S HN 0.419 8.777 8.310 0.079 0.000 0.555 132 P HA 0.026 4.534 4.420 0.146 0.000 0.217 132 P C 0.858 178.148 177.300 -0.017 0.000 1.151 132 P CA 2.280 65.434 63.100 0.090 0.000 0.828 132 P CB 0.188 31.943 31.700 0.093 0.000 0.788 133 T N -2.723 111.809 114.554 -0.037 0.000 2.821 133 T HA -0.261 3.955 4.350 -0.223 0.000 0.267 133 T C 1.797 176.432 174.700 -0.108 0.000 1.046 133 T CA 3.817 65.847 62.100 -0.116 0.000 1.139 133 T CB -0.914 67.919 68.868 -0.059 0.000 0.871 133 T HN -0.188 8.055 8.240 0.005 0.000 0.454 134 M N 1.108 120.722 119.600 0.024 0.000 2.086 134 M HA -0.221 4.308 4.480 0.081 0.000 0.261 134 M C 2.264 178.587 176.300 0.037 0.000 1.067 134 M CA 2.167 57.543 55.300 0.127 0.000 1.116 134 M CB -1.132 31.679 32.600 0.352 0.000 1.348 134 M HN -0.077 8.235 8.290 0.061 0.015 0.407 135 C N -0.829 118.509 119.300 0.063 0.000 2.429 135 C HA -0.430 3.944 4.460 -0.143 0.000 0.277 135 C C 2.146 176.995 174.990 -0.235 0.000 1.262 135 C CA 5.388 64.397 59.018 -0.015 0.000 1.733 135 C CB -0.514 27.350 27.740 0.207 0.000 2.010 135 C HN -0.322 7.992 8.230 0.140 0.000 0.483 136 T N 2.431 116.580 114.554 -0.675 0.000 2.622 136 T HA -0.450 2.246 4.350 -2.757 0.000 0.266 136 T C 1.621 176.019 174.700 -0.503 0.000 1.047 136 T CA 5.269 66.534 62.100 -1.391 0.000 1.159 136 T CB -0.561 67.397 68.868 -1.517 0.000 0.863 136 T HN -0.490 7.436 8.240 -0.508 0.009 0.422 137 D N 0.929 121.136 120.400 -0.322 0.000 2.097 137 D HA -0.270 4.281 4.640 -0.148 0.000 0.195 137 D C 2.077 178.288 176.300 -0.148 0.000 0.989 137 D CA 3.354 57.249 54.000 -0.175 0.000 0.827 137 D CB 0.141 40.864 40.800 -0.128 0.000 0.966 137 D HN -0.502 7.669 8.370 -0.331 0.000 0.456 138 K N 0.522 120.802 120.400 -0.199 0.000 2.063 138 K HA -0.296 3.849 4.320 -0.291 0.000 0.208 138 K C 1.670 178.190 176.600 -0.134 0.000 1.048 138 K CA 2.650 58.763 56.287 -0.290 0.000 0.928 138 K CB -0.446 31.664 32.500 -0.649 0.000 0.713 138 K HN -0.114 8.008 8.250 -0.213 0.000 0.442 139 W N -0.495 120.696 121.300 -0.182 0.000 2.352 139 W HA -0.430 4.210 4.660 -0.033 0.000 0.322 139 W C 1.616 178.126 176.519 -0.014 0.000 1.208 139 W CA 2.885 60.218 57.345 -0.021 0.000 1.286 139 W CB 0.184 29.780 29.460 0.227 0.000 1.167 139 W HN -0.007 8.147 8.180 0.107 0.090 0.469 140 R N -2.620 117.832 120.500 -0.080 0.000 2.140 140 R HA -0.584 3.580 4.340 -0.292 0.000 0.250 140 R C 2.568 178.706 176.300 -0.269 0.000 1.150 140 R CA 3.553 59.532 56.100 -0.201 0.000 0.966 140 R CB -0.801 29.465 30.300 -0.056 0.000 0.869 140 R HN -0.373 7.991 8.270 0.156 0.000 0.445 141 N N -0.998 117.568 118.700 -0.224 0.000 2.120 141 N HA -0.217 4.408 4.740 -0.191 0.000 0.188 141 N C 2.000 177.324 175.510 -0.311 0.000 1.024 141 N CA 3.066 55.980 53.050 -0.227 0.000 0.852 141 N CB -0.015 38.353 38.487 -0.198 0.000 1.003 141 N HN -0.534 7.731 8.380 -0.179 0.008 0.424 142 L N -0.791 120.202 121.223 -0.383 0.000 2.127 142 L HA -0.281 3.940 4.340 -0.608 -0.246 0.211 142 L C 2.463 179.074 176.870 -0.432 0.000 1.089 142 L CA 2.700 57.234 54.840 -0.511 0.000 0.757 142 L CB -0.245 41.598 42.059 -0.360 0.000 0.899 142 L HN -0.104 7.829 8.230 -0.337 0.096 0.434 143 L N -1.867 119.084 121.223 -0.453 0.000 2.044 143 L HA -0.405 3.857 4.340 -0.131 0.000 0.205 143 L C 2.014 178.787 176.870 -0.162 0.000 1.075 143 L CA 3.309 57.969 54.840 -0.299 0.000 0.747 143 L CB -0.898 40.898 42.059 -0.438 0.000 0.903 143 L HN -0.232 7.518 8.230 -0.585 0.129 0.435 144 K N -0.543 119.741 120.400 -0.193 0.000 2.097 144 K HA -0.364 3.890 4.320 -0.109 0.000 0.206 144 K C 2.228 178.748 176.600 -0.133 0.000 1.049 144 K CA 3.274 59.477 56.287 -0.139 0.000 0.933 144 K CB -0.160 32.260 32.500 -0.134 0.000 0.717 144 K HN -0.494 7.612 8.250 -0.240 0.000 0.442 145 E N -1.410 118.671 120.200 -0.198 0.000 2.112 145 E HA -0.227 4.032 4.350 -0.151 0.000 0.190 145 E C 2.327 178.832 176.600 -0.158 0.000 0.979 145 E CA 2.741 59.014 56.400 -0.213 0.000 0.814 145 E CB -0.673 28.835 29.700 -0.319 0.000 0.762 145 E HN -0.247 7.951 8.360 -0.255 0.009 0.460 146 F N 0.438 120.303 119.950 -0.142 0.000 2.126 146 F HA -0.338 4.138 4.527 -0.086 0.000 0.299 146 F C 1.129 176.871 175.800 -0.097 0.000 1.096 146 F CA 2.599 60.529 58.000 -0.117 0.000 1.255 146 F CB -0.256 38.651 39.000 -0.156 0.000 0.997 146 F HN -0.121 7.937 8.300 -0.222 0.109 0.479 147 K N -2.934 117.512 120.400 0.076 0.000 1.984 147 K HA -0.276 4.042 4.320 -0.004 0.000 0.209 147 K C 1.790 178.359 176.600 -0.052 0.000 1.046 147 K CA 1.956 58.238 56.287 -0.009 0.000 0.934 147 K CB 0.079 32.552 32.500 -0.045 0.000 0.717 147 K HN -0.492 7.779 8.250 0.048 0.007 0.438 148 K N -0.875 119.491 120.400 -0.057 0.000 2.074 148 K HA -0.249 4.018 4.320 -0.088 0.000 0.209 148 K C 0.725 177.303 176.600 -0.036 0.000 1.048 148 K CA 1.321 57.569 56.287 -0.065 0.000 0.926 148 K CB 0.337 32.801 32.500 -0.061 0.000 0.713 148 K HN -0.669 7.547 8.250 -0.056 0.000 0.444 149 A N 0.412 123.229 122.820 -0.005 0.000 2.583 149 A HA -0.205 4.128 4.320 0.021 0.000 0.231 149 A C -0.666 176.967 177.584 0.082 0.000 1.065 149 A CA 0.668 52.727 52.037 0.036 0.000 0.760 149 A CB 0.193 19.233 19.000 0.067 0.000 1.001 149 A HN -0.349 7.786 8.150 -0.011 0.009 0.509 150 K N 0.815 121.282 120.400 0.112 0.000 2.544 150 K HA -0.284 4.198 4.320 0.270 0.000 0.274 150 K C -0.372 176.391 176.600 0.271 0.000 0.962 150 K CA 1.523 57.925 56.287 0.192 0.000 0.946 150 K CB 0.189 32.753 32.500 0.107 0.000 0.905 150 K HN -0.014 8.284 8.250 0.080 0.000 0.521 151 H N 0.426 119.515 119.070 0.031 0.000 2.996 151 H HA 0.259 4.853 4.556 0.064 0.000 0.368 151 H C -0.769 174.594 175.328 0.058 0.000 1.185 151 H CA -2.003 54.075 56.048 0.051 0.000 1.160 151 H CB 2.370 32.159 29.762 0.045 0.000 1.820 151 H HN 0.072 8.528 8.280 0.294 0.000 0.547 152 H N 2.618 121.682 119.070 -0.010 0.000 2.268 152 H HA -0.497 4.025 4.556 -0.057 0.000 0.288 152 H C 0.395 175.618 175.328 -0.175 0.000 1.088 152 H CA 2.446 58.453 56.048 -0.069 0.000 1.182 152 H CB 0.289 30.038 29.762 -0.022 0.000 1.348 152 H HN 0.278 8.704 8.280 0.242 0.000 0.499 153 D N -0.927 119.325 120.400 -0.246 0.000 2.703 153 D HA -0.276 4.172 4.640 -0.319 0.000 0.225 153 D C -0.707 175.301 176.300 -0.486 0.000 1.119 153 D CA 1.081 54.885 54.000 -0.326 0.000 0.845 153 D CB 0.838 41.585 40.800 -0.090 0.000 1.182 153 D HN 0.071 8.511 8.370 0.116 0.000 0.493 154 R N 2.689 122.991 120.500 -0.331 0.000 2.582 154 R HA -0.017 4.155 4.340 -0.279 0.000 0.271 154 R C 0.206 176.398 176.300 -0.180 0.000 1.078 154 R CA 0.989 56.939 56.100 -0.250 0.000 1.127 154 R CB 0.713 30.911 30.300 -0.170 0.000 1.038 154 R HN 0.208 8.315 8.270 -0.273 0.000 0.500 155 G N 0.756 109.482 108.800 -0.124 0.000 2.565 155 G HA2 -0.169 3.773 3.960 -0.030 0.000 0.229 155 G HA3 -0.169 3.779 3.960 -0.018 0.000 0.229 155 G C -0.657 174.246 174.900 0.005 0.000 1.242 155 G CA -0.445 44.629 45.100 -0.042 0.000 1.055 155 G HN 0.025 8.239 8.290 -0.126 0.000 0.604 156 N N 1.318 120.014 118.700 -0.007 0.000 2.207 156 N HA -0.100 4.673 4.740 0.054 0.000 0.182 156 N C 1.072 176.600 175.510 0.029 0.000 1.020 156 N CA 0.313 53.376 53.050 0.022 0.000 0.858 156 N CB 0.336 38.824 38.487 0.002 0.000 0.991 156 N HN 0.163 8.526 8.380 -0.029 0.000 0.427 157 G N -1.083 107.726 108.800 0.015 0.000 2.725 157 G HA2 -0.148 3.819 3.960 0.011 0.000 0.220 157 G HA3 -0.148 3.825 3.960 0.021 0.000 0.220 157 G C -1.414 173.493 174.900 0.012 0.000 1.357 157 G CA -0.725 44.384 45.100 0.015 0.000 0.866 157 G HN -0.603 7.690 8.290 0.005 0.000 0.548 158 S N 0.052 115.760 115.700 0.012 0.000 2.466 158 S HA 0.255 4.731 4.470 0.010 0.000 0.313 158 S C -0.056 174.553 174.600 0.015 0.000 1.078 158 S CA -0.959 57.248 58.200 0.012 0.000 1.115 158 S CB 0.073 63.280 63.200 0.012 0.000 1.006 158 S HN 0.043 8.360 8.310 0.013 0.000 0.487 159 A N 6.261 129.089 122.820 0.014 0.000 1.835 159 A HA -0.181 4.147 4.320 0.014 0.000 0.215 159 A C 0.655 178.249 177.584 0.018 0.000 1.199 159 A CA 1.321 53.367 52.037 0.015 0.000 0.615 159 A CB 0.083 19.091 19.000 0.012 0.000 0.838 159 A HN 0.317 8.474 8.150 0.012 0.000 0.444 160 K N -0.771 119.640 120.400 0.019 0.000 2.402 160 K HA -0.091 4.246 4.320 0.028 0.000 0.265 160 K C -1.168 175.453 176.600 0.035 0.000 0.978 160 K CA -0.276 56.027 56.287 0.026 0.000 0.913 160 K CB 0.514 33.028 32.500 0.023 0.000 0.954 160 K HN -0.129 8.130 8.250 0.015 0.000 0.511 161 M N 0.356 119.987 119.600 0.052 0.000 2.705 161 M HA 0.153 4.660 4.480 0.046 0.000 0.311 161 M C -0.664 175.688 176.300 0.086 0.000 1.214 161 M CA -0.771 54.566 55.300 0.060 0.000 0.920 161 M CB 2.228 34.865 32.600 0.062 0.000 1.687 161 M HN -0.116 8.210 8.290 0.059 0.000 0.481 162 S N 2.579 118.326 115.700 0.078 0.000 2.505 162 S HA 0.021 4.550 4.470 0.099 0.000 0.276 162 S C -0.837 173.849 174.600 0.144 0.000 1.274 162 S CA 0.164 58.420 58.200 0.094 0.000 1.053 162 S CB 0.519 63.750 63.200 0.052 0.000 0.919 162 S HN -0.120 8.226 8.310 0.059 0.000 0.490 163 Y N 8.132 128.451 120.300 0.032 0.000 2.436 163 Y HA -0.106 4.488 4.550 0.074 0.000 0.336 163 Y C -1.346 174.599 175.900 0.075 0.000 1.049 163 Y CA -0.085 58.049 58.100 0.057 0.000 1.294 163 Y CB 0.671 39.155 38.460 0.040 0.000 1.179 163 Y HN -0.064 8.531 8.280 0.253 -0.163 0.520 164 Y N 8.552 128.679 120.300 -0.288 0.000 2.745 164 Y HA -0.316 4.179 4.550 -0.093 0.000 0.335 164 Y C -0.260 175.566 175.900 -0.123 0.000 1.212 164 Y CA 1.328 59.314 58.100 -0.190 0.000 1.535 164 Y CB 0.324 38.648 38.460 -0.226 0.000 1.220 164 Y HN 0.263 8.397 8.280 -0.242 0.000 0.531 165 K N 3.624 123.822 120.400 -0.337 0.000 3.125 165 K HA -0.367 3.821 4.320 -0.219 0.000 0.268 165 K C -0.638 175.997 176.600 0.058 0.000 1.078 165 K CA 0.509 56.705 56.287 -0.152 0.000 0.775 165 K CB -1.300 31.184 32.500 -0.027 0.000 1.253 165 K HN 0.238 8.168 8.250 -0.533 0.000 0.486 166 E N 0.000 120.262 120.200 0.103 0.000 2.725 166 E HA 0.000 4.564 4.350 0.357 0.000 0.291 166 E CA 0.000 56.511 56.400 0.186 0.000 0.976 166 E CB 0.000 29.787 29.700 0.144 0.000 0.812 166 E HN 0.000 8.383 8.360 0.038 0.000 0.440